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76163 1 0 0 0 0 77 82 1 0 0 0 0 77 83 2 0 0 0 0 78 84 2 0 0 0 0 78164 1 0 0 0 0 79 84 1 0 0 0 0 79165 1 0 0 0 0 80 85 2 0 0 0 0 80 86 1 0 0 0 0 81 87 2 0 0 0 0 81 88 1 0 0 0 0 82166 1 0 0 0 0 82167 1 0 0 0 0 84168 1 0 0 0 0 85 89 1 0 0 0 0 85169 1 0 0 0 0 86 90 2 0 0 0 0 88 91 1 0 0 0 0 88 92 1 0 0 0 0 88170 1 0 0 0 0 89 90 1 0 0 0 0 89171 1 0 0 0 0 90172 1 0 0 0 0 91 93 1 0 0 0 0 91173 1 0 0 0 0 92 94 1 0 0 0 0 92174 1 0 0 0 0 92175 1 0 0 0 0 93 94 1 0 0 0 0 93 95 2 0 0 0 0 94176 1 0 0 0 0 94177 1 0 0 0 0 M END > TRIPTORELIN > 2 $$$$ -ISIS- 02210509232D 17 17 0 0 0 0 0 0 0 0 0 -0.0165 1.3646 0.0095 N 0 0 0 0 0 0 0 0 0 -2.7052 -2.2121 -1.4221 N 0 0 0 0 0 0 0 0 0 2.0475 0.7351 -0.0135 N 0 0 0 0 0 0 0 0 0 -1.1956 -0.9188 0.0081 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -1.5378 -1.3205 -1.4280 C 0 0 0 0 0 0 0 0 0 1.2963 -0.3761 -0.0123 C 0 0 0 0 0 0 0 0 0 1.2679 1.7816 -0.0005 C 0 0 0 0 0 0 0 0 0 -0.9680 -1.8115 0.5907 H 0 0 0 0 0 0 0 0 0 -2.0456 -0.4015 0.4530 H 0 0 0 0 0 0 0 0 0 -0.6877 -1.8378 -1.8729 H 0 0 0 0 0 0 0 0 0 -1.7653 -0.4278 -2.0106 H 0 0 0 0 0 0 0 0 0 -0.8050 1.9295 0.0165 H 0 0 0 0 0 0 0 0 0 1.6647 -1.3913 -0.0213 H 0 0 0 0 0 0 0 0 0 1.5957 2.8106 0.0022 H 0 0 0 0 0 0 0 0 0 -3.4881 -1.6626 -1.1008 H 0 0 0 0 0 0 0 0 0 -2.8934 -2.4499 -2.3844 H 0 0 0 0 0 0 0 0 0 1 5 1 0 2 0 0 1 8 1 0 2 0 0 1 13 1 0 2 0 0 2 6 1 0 2 0 0 2 16 1 0 2 0 0 2 17 1 0 2 0 0 3 7 1 0 2 0 0 3 8 2 0 2 0 0 4 5 1 0 2 0 0 4 6 1 0 2 0 0 4 9 1 0 2 0 0 4 10 1 0 2 0 0 5 7 2 0 2 0 0 6 11 1 0 2 0 0 6 12 1 0 2 0 0 7 14 1 0 2 0 0 8 15 1 0 2 0 0 M END > HISTAMINE > DISCONTINUED > 3 $$$$ -ISIS- 02210509232D 31 31 0 0 0 0 0 0 0 0 0 -1.0373 -0.6922 -0.0022 O 0 0 0 0 0 0 0 0 0 3.6736 -0.1785 -0.0230 O 0 0 0 0 0 0 0 0 0 0.9141 3.2717 0.0140 O 0 0 0 0 0 0 0 0 0 -0.0657 1.3191 0.0059 N 0 0 0 0 0 0 0 0 0 2.2914 1.5761 -0.0041 N 0 0 0 0 0 0 0 0 0 1.3456 -0.6871 -0.0139 C 0 0 0 0 0 0 0 0 0 1.4492 -1.5911 1.2161 C 0 0 0 0 0 0 0 0 0 1.4393 -1.5708 -1.2594 C 0 0 0 0 0 0 0 0 0 2.7182 -2.4402 1.1195 C 0 0 0 0 0 0 0 0 0 -0.0218 -0.0301 -0.0031 C 0 0 0 0 0 0 0 0 0 2.5392 0.2491 -0.0140 C 0 0 0 0 0 0 0 0 0 1.5070 -0.7293 2.4790 C 0 0 0 0 0 0 0 0 0 1.3391 -0.6985 -2.5124 C 0 0 0 0 0 0 0 0 0 2.7586 -3.4314 2.2844 C 0 0 0 0 0 0 0 0 0 1.0457 2.0640 0.0055 C 0 0 0 0 0 0 0 0 0 0.5776 -2.2442 1.2614 H 0 0 0 0 0 0 0 0 0 2.3929 -2.0987 -1.2595 H 0 0 0 0 0 0 0 0 0 0.6237 -2.2940 -1.2540 H 0 0 0 0 0 0 0 0 0 2.7185 -2.9874 0.1768 H 0 0 0 0 0 0 0 0 0 3.5934 -1.7920 1.1636 H 0 0 0 0 0 0 0 0 0 2.3309 -0.0204 2.3976 H 0 0 0 0 0 0 0 0 0 0.5692 -0.1852 2.5908 H 0 0 0 0 0 0 0 0 0 1.6621 -1.3685 3.3482 H 0 0 0 0 0 0 0 0 0 1.4059 -1.3281 -3.3997 H 0 0 0 0 0 0 0 0 0 0.3855 -0.1706 -2.5123 H 0 0 0 0 0 0 0 0 0 2.1547 0.0246 -2.5178 H 0 0 0 0 0 0 0 0 0 2.7583 -2.8843 3.2271 H 0 0 0 0 0 0 0 0 0 1.8834 -4.0797 2.2403 H 0 0 0 0 0 0 0 0 0 3.6627 -4.0363 2.2156 H 0 0 0 0 0 0 0 0 0 -0.9288 1.7617 0.0088 H 0 0 0 0 0 0 0 0 0 3.0389 2.1943 -0.0036 H 0 0 0 0 0 0 0 0 0 1 10 2 0 2 0 0 2 11 2 0 2 0 0 3 15 2 0 2 0 0 4 10 1 0 2 0 0 4 15 1 0 2 0 0 4 30 1 0 2 0 0 5 11 1 0 2 0 0 5 15 1 0 2 0 0 5 31 1 0 2 0 0 6 7 1 0 2 0 0 6 8 1 0 2 0 0 6 10 1 0 2 0 0 6 11 1 0 2 0 0 7 9 1 0 2 0 0 7 12 1 0 2 0 0 7 16 1 0 2 0 0 8 13 1 0 2 0 0 8 17 1 0 2 0 0 8 18 1 0 2 0 0 9 14 1 0 2 0 0 9 19 1 0 2 0 0 9 20 1 0 2 0 0 12 21 1 0 2 0 0 12 22 1 0 2 0 0 12 23 1 0 2 0 0 13 24 1 0 2 0 0 13 25 1 0 2 0 0 13 26 1 0 2 0 0 14 27 1 0 2 0 0 14 28 1 0 2 0 0 14 29 1 0 2 0 0 M END > BUTABARBITAL > 4 $$$$ -ISIS- 02210509232D 59 62 0 0 0 0 0 0 0 0999 -0.0058 1.4518 0.1552 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8148 -0.4305 -0.1211 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8772 -1.9124 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0077 -0.0968 0.0466 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3985 -0.0232 -0.5460 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3857 -0.5735 0.4685 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4743 1.8083 0.0664 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8382 -2.6877 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8973 1.9785 -0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3256 1.4971 -0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1429 -0.4748 0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8134 0.0936 -1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2254 0.5889 0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -2.1039 0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7635 3.0435 0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 -2.5730 0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9201 -2.0952 -1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8614 6.7254 0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5988 4.4082 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9357 5.4264 1.2409 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5141 7.0473 -0.2007 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1273 2.9398 2.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5851 -2.7583 -1.9749 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1642 -0.6110 -1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5606 1.8767 1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1205 0.2501 1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2110 7.7821 1.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2044 -0.4077 -0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1824 -0.4579 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6144 -0.2106 1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7637 1.9633 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8203 -3.7528 -0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8678 3.0680 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5671 1.5845 -1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9883 1.8297 -1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6577 1.9355 0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8313 -0.3978 2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5079 -1.4778 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9545 1.1627 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4173 -0.0665 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9287 0.1924 -0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 0.8788 1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2715 -2.4565 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6565 -2.5031 1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9358 -2.2882 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8771 -3.6562 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2604 4.4993 -0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5653 4.5398 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5900 -0.4289 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8429 -0.2455 -1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0612 1.4595 2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5572 2.9644 1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5810 1.5088 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0598 1.3317 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1241 -0.0233 1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3953 -0.0731 1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4987 7.3046 2.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0412 8.3828 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 8.4233 2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 1 25 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 26 1 0 0 0 0 3 8 2 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 28 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 6 14 1 0 0 0 0 6 30 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 31 1 0 0 0 0 8 17 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 24 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 19 1 0 0 0 0 15 22 2 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 24 1 0 0 0 0 17 23 2 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 M END > DESOXYCORTICOSTERONE ACETATE > DISCONTINUED > 5 $$$$ -ISIS- 02210509232D 68 71 0 0 0 0 0 0 0 0 0 -1.7776 0.0179 1.2187 O 0 0 0 0 0 0 0 0 0 -0.6976 1.5675 -0.5895 O 0 0 0 0 0 0 0 0 0 -8.7552 -7.0687 -3.8410 O 0 0 0 0 0 0 0 0 0 0.2233 2.0282 -2.5448 O 0 0 0 0 0 0 0 0 0 -3.5578 -3.6314 0.1176 C 0 0 0 0 0 0 0 0 0 -3.0812 -2.3139 -0.5508 C 0 0 0 0 0 0 0 0 0 -5.0320 -3.7910 -0.2063 C 0 0 0 0 0 0 0 0 0 -5.1573 -3.9572 -1.7278 C 0 0 0 0 0 0 0 0 0 -6.6396 -4.0604 -2.1073 C 0 0 0 0 0 0 0 0 0 -1.7282 -2.0572 0.1049 C 0 0 0 0 0 0 0 0 0 -3.0724 -2.5514 -2.0489 C 0 0 0 0 0 0 0 0 0 -4.5289 -2.7871 -2.4788 C 0 0 0 0 0 0 0 0 0 -3.2243 -3.3698 1.5907 C 0 0 0 0 0 0 0 0 0 -1.8309 -2.6880 1.5160 C 0 0 0 0 0 0 0 0 0 -5.5794 -5.0456 0.4803 C 0 0 0 0 0 0 0 0 0 -4.0477 -1.1786 -0.2074 C 0 0 0 0 0 0 0 0 0 -7.2995 -5.1361 -1.3007 C 0 0 0 0 0 0 0 0 0 -7.0798 -5.1581 0.2010 C 0 0 0 0 0 0 0 0 0 -6.7605 -4.2502 -3.6089 C 0 0 0 0 0 0 0 0 0 -7.3089 -2.7293 -1.7589 C 0 0 0 0 0 0 0 0 0 -1.4726 -0.5760 0.2124 C 0 0 0 0 0 0 0 0 0 -8.1449 -4.7649 -4.0019 C 0 0 0 0 0 0 0 0 0 -8.0913 -6.0701 -1.8266 C 0 0 0 0 0 0 0 0 0 -8.3678 -6.0724 -3.2672 C 0 0 0 0 0 0 0 0 0 -0.8363 0.1642 -0.9358 C 0 0 0 0 0 0 0 0 0 -0.1522 2.4245 -1.4669 C 0 0 0 0 0 0 0 0 0 -0.0082 3.8809 -1.1076 C 0 0 0 0 0 0 0 0 0 0.6378 4.6324 -2.2733 C 0 0 0 0 0 0 0 0 0 -1.3889 4.4744 -0.8208 C 0 0 0 0 0 0 0 0 0 0.8728 4.0147 0.1362 C 0 0 0 0 0 0 0 0 0 -2.9915 -4.4800 -0.2663 H 0 0 0 0 0 0 0 0 0 -5.5823 -2.9079 0.1184 H 0 0 0 0 0 0 0 0 0 -4.6499 -4.8741 -2.0277 H 0 0 0 0 0 0 0 0 0 -0.9342 -2.5377 -0.4668 H 0 0 0 0 0 0 0 0 0 -2.6708 -1.6770 -2.5612 H 0 0 0 0 0 0 0 0 0 -2.4696 -3.4290 -2.2822 H 0 0 0 0 0 0 0 0 0 -4.5544 -2.9964 -3.5482 H 0 0 0 0 0 0 0 0 0 -5.1083 -1.8854 -2.2807 H 0 0 0 0 0 0 0 0 0 -3.9579 -2.6998 2.0391 H 0 0 0 0 0 0 0 0 0 -3.1662 -4.3064 2.1452 H 0 0 0 0 0 0 0 0 0 -1.0437 -3.4296 1.6524 H 0 0 0 0 0 0 0 0 0 -1.7520 -1.9134 2.2787 H 0 0 0 0 0 0 0 0 0 -5.0693 -5.9262 0.0900 H 0 0 0 0 0 0 0 0 0 -5.4135 -4.9741 1.5552 H 0 0 0 0 0 0 0 0 0 -4.0836 -1.0466 0.8739 H 0 0 0 0 0 0 0 0 0 -3.7049 -0.2556 -0.6750 H 0 0 0 0 0 0 0 0 0 -5.0433 -1.4249 -0.5766 H 0 0 0 0 0 0 0 0 0 -7.4589 -6.0936 0.6122 H 0 0 0 0 0 0 0 0 0 -7.6008 -4.3173 0.6590 H 0 0 0 0 0 0 0 0 0 -6.5822 -3.2955 -4.1037 H 0 0 0 0 0 0 0 0 0 -6.0079 -4.9664 -3.9386 H 0 0 0 0 0 0 0 0 0 -6.8316 -1.9251 -2.3188 H 0 0 0 0 0 0 0 0 0 -8.3664 -2.7753 -2.0192 H 0 0 0 0 0 0 0 0 0 -7.2057 -2.5394 -0.6906 H 0 0 0 0 0 0 0 0 0 -8.9059 -4.0413 -3.7097 H 0 0 0 0 0 0 0 0 0 -8.1860 -4.9330 -5.0781 H 0 0 0 0 0 0 0 0 0 -8.5293 -6.8261 -1.1918 H 0 0 0 0 0 0 0 0 0 -1.4639 0.0689 -1.8218 H 0 0 0 0 0 0 0 0 0 0.1473 -0.2586 -1.1401 H 0 0 0 0 0 0 0 0 0 0.0102 4.5371 -3.1594 H 0 0 0 0 0 0 0 0 0 0.7420 5.6858 -2.0134 H 0 0 0 0 0 0 0 0 0 1.6215 4.2096 -2.4776 H 0 0 0 0 0 0 0 0 0 -1.8491 3.9390 0.0097 H 0 0 0 0 0 0 0 0 0 -1.2848 5.5278 -0.5609 H 0 0 0 0 0 0 0 0 0 -2.0165 4.3791 -1.7068 H 0 0 0 0 0 0 0 0 0 1.8565 3.5919 -0.0682 H 0 0 0 0 0 0 0 0 0 0.9769 5.0681 0.3961 H 0 0 0 0 0 0 0 0 0 0.4126 3.4793 0.9667 H 0 0 0 0 0 0 0 0 0 1 21 2 0 2 0 0 2 25 1 0 2 0 0 2 26 1 0 2 0 0 3 24 2 0 2 0 0 4 26 2 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 13 1 0 2 0 0 5 31 1 0 2 0 0 6 10 1 0 2 0 0 6 11 1 0 2 0 0 6 16 1 0 2 0 0 7 8 1 0 2 0 0 7 15 1 0 2 0 0 7 32 1 0 2 0 0 8 9 1 0 2 0 0 8 12 1 0 2 0 0 8 33 1 0 2 0 0 9 17 1 0 2 0 0 9 19 1 0 2 0 0 9 20 1 0 2 0 0 10 14 1 0 2 0 0 10 21 1 0 2 0 0 10 34 1 0 2 0 0 11 12 1 0 2 0 0 11 35 1 0 2 0 0 11 36 1 0 2 0 0 12 37 1 0 2 0 0 12 38 1 0 2 0 0 13 14 1 0 2 0 0 13 39 1 0 2 0 0 13 40 1 0 2 0 0 14 41 1 0 2 0 0 14 42 1 0 2 0 0 15 18 1 0 2 0 0 15 43 1 0 2 0 0 15 44 1 0 2 0 0 16 45 1 0 2 0 0 16 46 1 0 2 0 0 16 47 1 0 2 0 0 17 18 1 0 2 0 0 17 23 2 0 2 0 0 18 48 1 0 2 0 0 18 49 1 0 2 0 0 19 22 1 0 2 0 0 19 50 1 0 2 0 0 19 51 1 0 2 0 0 20 52 1 0 2 0 0 20 53 1 0 2 0 0 20 54 1 0 2 0 0 21 25 1 0 2 0 0 22 24 1 0 2 0 0 22 55 1 0 2 0 0 22 56 1 0 2 0 0 23 24 1 0 2 0 0 23 57 1 0 2 0 0 25 58 1 0 2 0 0 25 59 1 0 2 0 0 26 27 1 0 2 0 0 27 28 1 0 2 0 0 27 29 1 0 2 0 0 27 30 1 0 2 0 0 28 60 1 0 2 0 0 28 61 1 0 2 0 0 28 62 1 0 2 0 0 29 63 1 0 2 0 0 29 64 1 0 2 0 0 29 65 1 0 2 0 0 30 66 1 0 2 0 0 30 67 1 0 2 0 0 30 68 1 0 2 0 0 M END > DESOXYCORTICOSTERONE PIVALATE > DISCONTINUED > 6 $$$$ edesign 9 8 0 0 0 0 0 0 0 0999 V2000 -0.0166 1.3706 0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1791 -0.7076 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1396 -0.6403 -0.0123 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8168 1.8670 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 1.8442 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0256 -0.2341 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1659 -1.6775 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9729 -0.1440 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 M END > GUANIDINE > 7 $$$$ edesign 21 22 0 0 0 0 0 0 0 0999 V2000 1.2992 3.3253 0.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3701 -1.8921 0.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 1.4035 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 1.4066 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2682 2.1368 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3067 -0.7021 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5312 0.0651 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 2.0775 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1927 -0.7109 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 2.1739 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4163 1.3576 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3975 -0.0235 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 -0.4575 -0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2513 3.1573 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1842 -1.7908 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3258 2.3566 0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 1.5941 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5097 3.1261 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3611 1.8809 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3277 -0.5722 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 2 0 0 0 0 4 7 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 7 8 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 M END > MENADIONE > DISCONTINUED > 8 $$$$ -ISIS- 02210509232D 21 22 0 0 0 0 0 0 0 0 0 3.5012 -0.4442 -0.0347 O 0 0 0 0 0 0 0 0 0 1.1024 3.2878 0.0088 O 0 0 0 0 0 0 0 0 0 -0.0167 1.3813 0.0096 N 0 0 0 0 0 0 0 0 0 2.3315 1.4527 -0.0133 N 0 0 0 0 0 0 0 0 0 0.9447 -2.0092 -0.0173 N 0 0 0 0 0 0 0 0 0 -0.9475 -0.9431 0.0065 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.2277 -0.6579 -0.0132 C 0 0 0 0 0 0 0 0 0 2.4147 0.1059 -0.0209 C 0 0 0 0 0 0 0 0 0 1.1388 2.0723 0.0023 C 0 0 0 0 0 0 0 0 0 -1.2959 2.0953 0.0196 C 0 0 0 0 0 0 0 0 0 3.5595 2.2515 -0.0212 C 0 0 0 0 0 0 0 0 0 -0.3971 -2.1304 -0.0049 C 0 0 0 0 0 0 0 0 0 1.5895 -2.7338 -0.0273 H 0 0 0 0 0 0 0 0 0 -1.6083 2.2668 1.0497 H 0 0 0 0 0 0 0 0 0 -1.1818 3.0523 -0.4896 H 0 0 0 0 0 0 0 0 0 -2.0494 1.4981 -0.4939 H 0 0 0 0 0 0 0 0 0 4.4244 1.5881 -0.0330 H 0 0 0 0 0 0 0 0 0 3.5753 2.8848 -0.9082 H 0 0 0 0 0 0 0 0 0 3.5926 2.8758 0.8717 H 0 0 0 0 0 0 0 0 0 -0.9369 -3.0658 -0.0047 H 0 0 0 0 0 0 0 0 0 1 9 2 0 2 0 0 2 10 2 0 2 0 0 3 7 1 0 2 0 0 3 10 1 0 2 0 0 3 11 1 0 2 0 0 4 9 1 0 2 0 0 4 10 1 0 2 0 0 4 12 1 0 2 0 0 5 8 1 0 2 0 0 5 13 1 0 2 0 0 5 14 1 0 2 0 0 6 7 1 0 2 0 0 6 13 2 0 2 0 0 7 8 2 0 2 0 0 8 9 1 0 2 0 0 11 15 1 0 2 0 0 11 16 1 0 2 0 0 11 17 1 0 2 0 0 12 18 1 0 2 0 0 12 19 1 0 2 0 0 12 20 1 0 2 0 0 13 21 1 0 2 0 0 M END > THEOPHYLLINE > 9 $$$$ -ISIS- 02210509232D 73 75 0 0 0 0 0 0 0 0 0 1.6270 1.9989 0.0361 O 0 0 0 0 0 0 0 0 0 3.8167 -6.8783 -0.7699 C 0 0 0 0 0 0 0 0 0 3.2306 -8.2801 -0.7059 C 0 0 0 0 0 0 0 0 0 2.9948 -6.2008 -1.9029 C 0 0 0 0 0 0 0 0 0 1.7495 -8.1175 -1.1371 C 0 0 0 0 0 0 0 0 0 1.5714 -6.6246 -1.5335 C 0 0 0 0 0 0 0 0 0 5.2800 -6.7277 -1.1144 C 0 0 0 0 0 0 0 0 0 3.3117 -8.8254 0.7214 C 0 0 0 0 0 0 0 0 0 3.3083 -4.7373 -1.8064 C 0 0 0 0 0 0 0 0 0 3.5433 -6.1557 0.5507 C 0 0 0 0 0 0 0 0 0 5.6319 -5.2348 -1.0013 C 0 0 0 0 0 0 0 0 0 4.7817 -4.3796 -1.9388 C 0 0 0 0 0 0 0 0 0 4.7748 -8.8753 1.1659 C 0 0 0 0 0 0 0 0 0 2.7265 -10.2135 0.7628 C 0 0 0 0 0 0 0 0 0 2.3639 -3.8157 -1.6185 C 0 0 0 0 0 0 0 0 0 1.6967 -10.4675 1.5317 C 0 0 0 0 0 0 0 0 0 2.7291 -2.3999 -1.5321 C 0 0 0 0 0 0 0 0 0 1.1115 -11.8556 1.5731 C 0 0 0 0 0 0 0 0 0 1.7733 -1.4671 -1.3420 C 0 0 0 0 0 0 0 0 0 1.1926 -12.4009 3.0004 C 0 0 0 0 0 0 0 0 0 2.1100 0.0076 -1.2471 C 0 0 0 0 0 0 0 0 0 -0.3517 -11.8057 1.1287 C 0 0 0 0 0 0 0 0 0 0.3465 -1.8332 -1.2223 C 0 0 0 0 0 0 0 0 0 1.3658 0.5962 -0.0442 C 0 0 0 0 0 0 0 0 0 -0.4490 -1.1345 -0.1377 C 0 0 0 0 0 0 0 0 0 -0.1378 0.3674 -0.2026 C 0 0 0 0 0 0 0 0 0 0.5985 -13.8102 3.0425 C 0 0 0 0 0 0 0 0 0 2.6558 -12.4508 3.4449 C 0 0 0 0 0 0 0 0 0 -0.2138 -2.7339 -2.0294 C 0 0 0 0 0 0 0 0 0 3.7552 -8.9417 -1.3952 H 0 0 0 0 0 0 0 0 0 3.2751 -6.5987 -2.8782 H 0 0 0 0 0 0 0 0 0 1.5358 -8.7597 -1.9915 H 0 0 0 0 0 0 0 0 0 1.0884 -8.3659 -0.3068 H 0 0 0 0 0 0 0 0 0 1.2018 -6.0423 -0.6894 H 0 0 0 0 0 0 0 0 0 0.9052 -6.5294 -2.3910 H 0 0 0 0 0 0 0 0 0 5.8859 -7.3045 -0.4156 H 0 0 0 0 0 0 0 0 0 5.4579 -7.0736 -2.1326 H 0 0 0 0 0 0 0 0 0 2.7504 -8.1743 1.3915 H 0 0 0 0 0 0 0 0 0 4.1248 -6.6211 1.3466 H 0 0 0 0 0 0 0 0 0 3.8286 -5.1079 0.4574 H 0 0 0 0 0 0 0 0 0 2.4819 -6.2234 0.7890 H 0 0 0 0 0 0 0 0 0 5.4669 -4.9078 0.0254 H 0 0 0 0 0 0 0 0 0 6.6839 -5.0978 -1.2515 H 0 0 0 0 0 0 0 0 0 5.1011 -4.5484 -2.9672 H 0 0 0 0 0 0 0 0 0 4.9196 -3.3276 -1.6890 H 0 0 0 0 0 0 0 0 0 5.1981 -7.8713 1.1359 H 0 0 0 0 0 0 0 0 0 4.8326 -9.2638 2.1826 H 0 0 0 0 0 0 0 0 0 5.3361 -9.5264 0.4957 H 0 0 0 0 0 0 0 0 0 3.1560 -10.9989 0.1586 H 0 0 0 0 0 0 0 0 0 1.3293 -4.1129 -1.5301 H 0 0 0 0 0 0 0 0 0 1.2671 -9.6821 2.1359 H 0 0 0 0 0 0 0 0 0 3.7636 -2.1027 -1.6206 H 0 0 0 0 0 0 0 0 0 1.6728 -12.5067 0.9030 H 0 0 0 0 0 0 0 0 0 0.6313 -11.7498 3.6705 H 0 0 0 0 0 0 0 0 0 3.1844 0.1309 -1.1103 H 0 0 0 0 0 0 0 0 0 1.7947 0.5157 -2.1584 H 0 0 0 0 0 0 0 0 0 -0.4095 -11.4173 0.1119 H 0 0 0 0 0 0 0 0 0 -0.7750 -12.8097 1.1586 H 0 0 0 0 0 0 0 0 0 -0.9130 -11.1546 1.7988 H 0 0 0 0 0 0 0 0 0 1.7110 0.1106 0.8685 H 0 0 0 0 0 0 0 0 0 -1.5143 -1.2976 -0.3010 H 0 0 0 0 0 0 0 0 0 -0.1624 -1.5265 0.8381 H 0 0 0 0 0 0 0 0 0 -0.6692 0.8846 0.5964 H 0 0 0 0 0 0 0 0 0 -0.4644 0.7588 -1.1660 H 0 0 0 0 0 0 0 0 0 1.1598 -14.4613 2.3723 H 0 0 0 0 0 0 0 0 0 0.6563 -14.1987 4.0592 H 0 0 0 0 0 0 0 0 0 -0.4439 -13.7746 2.7258 H 0 0 0 0 0 0 0 0 0 3.0791 -11.4468 3.4149 H 0 0 0 0 0 0 0 0 0 2.7136 -12.8393 4.4616 H 0 0 0 0 0 0 0 0 0 3.2171 -13.1019 2.7747 H 0 0 0 0 0 0 0 0 0 0.3776 -3.2158 -2.7939 H 0 0 0 0 0 0 0 0 0 -1.2591 -2.9819 -1.9189 H 0 0 0 0 0 0 0 0 0 2.5830 2.0996 0.1406 H 0 0 0 0 0 0 0 0 0 24 1 1 0 2 0 0 1 73 1 0 2 0 0 2 3 1 0 2 0 0 2 4 1 0 2 0 0 2 7 1 0 2 0 0 2 10 1 0 2 0 0 3 5 1 0 2 0 0 3 8 1 0 2 0 0 3 30 1 0 2 0 0 4 6 1 0 2 0 0 4 9 1 0 2 0 0 4 31 1 0 2 0 0 5 6 1 0 2 0 0 5 32 1 0 2 0 0 5 33 1 0 2 0 0 6 34 1 0 2 0 0 6 35 1 0 2 0 0 7 11 1 0 2 0 0 7 36 1 0 2 0 0 7 37 1 0 2 0 0 8 13 1 0 2 0 0 8 14 1 0 2 0 0 8 38 1 0 2 0 0 9 12 1 0 2 0 0 9 15 2 0 2 0 0 10 39 1 0 2 0 0 10 40 1 0 2 0 0 10 41 1 0 2 0 0 11 12 1 0 2 0 0 11 42 1 0 2 0 0 11 43 1 0 2 0 0 12 44 1 0 2 0 0 12 45 1 0 2 0 0 13 46 1 0 2 0 0 13 47 1 0 2 0 0 13 48 1 0 2 0 0 14 16 2 0 2 0 0 14 49 1 0 2 0 0 15 17 1 0 2 0 0 15 50 1 0 2 0 0 16 18 1 0 2 0 0 16 51 1 0 2 0 0 17 19 2 0 2 0 0 17 52 1 0 2 0 0 18 20 1 0 2 0 0 18 22 1 0 2 0 0 18 53 1 0 2 0 0 19 21 1 0 2 0 0 19 23 1 0 2 0 0 20 27 1 0 2 0 0 20 28 1 0 2 0 0 20 54 1 0 2 0 0 21 24 1 0 2 0 0 21 55 1 0 2 0 0 21 56 1 0 2 0 0 22 57 1 0 2 0 0 22 58 1 0 2 0 0 22 59 1 0 2 0 0 23 25 1 0 2 0 0 23 29 2 0 2 0 0 24 26 1 0 2 0 0 24 60 1 0 2 0 0 25 26 1 0 2 0 0 25 61 1 0 2 0 0 25 62 1 0 2 0 0 26 63 1 0 2 0 0 26 64 1 0 2 0 0 27 65 1 0 2 0 0 27 66 1 0 2 0 0 27 67 1 0 2 0 0 28 68 1 0 2 0 0 28 69 1 0 2 0 0 28 70 1 0 2 0 0 29 71 1 0 2 0 0 29 72 1 0 2 0 0 M END > ERGOCALCIFEROL > 10 $$$$ -ISIS- 02210509232D 42 45 0 0 0 0 0 0 0 0 0 1.6288 -9.1522 -0.6175 O 0 0 0 0 0 0 0 0 0 -0.0179 1.3546 0.0193 O 0 0 0 0 0 0 0 0 0 0.4111 -6.3640 1.1717 C 0 0 0 0 0 0 0 0 0 1.3655 -6.8310 0.0373 C 0 0 0 0 0 0 0 0 0 0.5613 -4.8589 1.2633 C 0 0 0 0 0 0 0 0 0 0.0362 -4.2768 -0.0552 C 0 0 0 0 0 0 0 0 0 0.8104 -6.3356 -1.2808 C 0 0 0 0 0 0 0 0 0 0.9545 -7.1646 2.3618 C 0 0 0 0 0 0 0 0 0 0.8275 -4.7954 -1.2471 C 0 0 0 0 0 0 0 0 0 -0.2743 -4.2733 2.4014 C 0 0 0 0 0 0 0 0 0 1.4465 -8.3150 0.2334 C 0 0 0 0 0 0 0 0 0 1.2509 -8.5513 1.7277 C 0 0 0 0 0 0 0 0 0 2.7522 -6.2250 0.2629 C 0 0 0 0 0 0 0 0 0 0.0309 -2.7773 0.0047 C 0 0 0 0 0 0 0 0 0 0.0769 -2.7923 2.5386 C 0 0 0 0 0 0 0 0 0 0.0412 -2.0957 1.2039 C 0 0 0 0 0 0 0 0 0 0.0127 -2.0720 -1.1912 C 0 0 0 0 0 0 0 0 0 0.0224 -0.7074 1.2021 C 0 0 0 0 0 0 0 0 0 -0.0021 -0.6938 -1.1939 C 0 0 0 0 0 0 0 0 0 0.0008 -0.0043 0.0103 C 0 0 0 0 0 0 0 0 0 -0.6208 -6.6364 0.9501 H 0 0 0 0 0 0 0 0 0 1.6118 -4.5981 1.3921 H 0 0 0 0 0 0 0 0 0 -0.9984 -4.5985 -0.1743 H 0 0 0 0 0 0 0 0 0 1.4318 -6.6941 -2.1014 H 0 0 0 0 0 0 0 0 0 -0.2121 -6.6911 -1.4080 H 0 0 0 0 0 0 0 0 0 1.8680 -6.7123 2.7478 H 0 0 0 0 0 0 0 0 0 0.2025 -7.2505 3.1461 H 0 0 0 0 0 0 0 0 0 0.3857 -4.4110 -2.1665 H 0 0 0 0 0 0 0 0 0 1.8583 -4.4490 -1.1723 H 0 0 0 0 0 0 0 0 0 -1.3345 -4.3800 2.1718 H 0 0 0 0 0 0 0 0 0 -0.0447 -4.7933 3.3314 H 0 0 0 0 0 0 0 0 0 2.1577 -8.9736 2.1607 H 0 0 0 0 0 0 0 0 0 0.4096 -9.2245 1.8923 H 0 0 0 0 0 0 0 0 0 3.1025 -6.4815 1.2627 H 0 0 0 0 0 0 0 0 0 3.4466 -6.6209 -0.4781 H 0 0 0 0 0 0 0 0 0 2.6953 -5.1409 0.1649 H 0 0 0 0 0 0 0 0 0 -0.6388 -2.3164 3.2089 H 0 0 0 0 0 0 0 0 0 1.0770 -2.7004 2.9624 H 0 0 0 0 0 0 0 0 0 0.0097 -2.6085 -2.1285 H 0 0 0 0 0 0 0 0 0 0.0242 -0.1712 2.1396 H 0 0 0 0 0 0 0 0 0 -0.0155 -0.1531 -2.1287 H 0 0 0 0 0 0 0 0 0 0.9039 1.6468 0.0120 H 0 0 0 0 0 0 0 0 0 1 11 2 0 2 0 0 2 20 1 0 2 0 0 2 42 1 0 2 0 0 3 4 1 0 2 0 0 3 5 1 0 2 0 0 3 8 1 0 2 0 0 3 21 1 0 2 0 0 4 7 1 0 2 0 0 4 11 1 0 2 0 0 4 13 1 0 2 0 0 5 6 1 0 2 0 0 5 10 1 0 2 0 0 5 22 1 0 2 0 0 6 9 1 0 2 0 0 6 14 1 0 2 0 0 6 23 1 0 2 0 0 7 9 1 0 2 0 0 7 24 1 0 2 0 0 7 25 1 0 2 0 0 8 12 1 0 2 0 0 8 26 1 0 2 0 0 8 27 1 0 2 0 0 9 28 1 0 2 0 0 9 29 1 0 2 0 0 10 15 1 0 2 0 0 10 30 1 0 2 0 0 10 31 1 0 2 0 0 11 12 1 0 2 0 0 12 32 1 0 2 0 0 12 33 1 0 2 0 0 13 34 1 0 2 0 0 13 35 1 0 2 0 0 13 36 1 0 2 0 0 14 16 2 0 2 0 0 14 17 1 0 2 0 0 15 16 1 0 2 0 0 15 37 1 0 2 0 0 15 38 1 0 2 0 0 16 18 1 0 2 0 0 17 19 2 0 2 0 0 17 39 1 0 2 0 0 18 20 2 0 2 0 0 18 40 1 0 2 0 0 19 20 1 0 2 0 0 19 41 1 0 2 0 0 M END > ESTRONE > 11 $$$$ edesign 40 41 0 0 0 0 0 0 0 0999 V2000 -0.9432 1.1071 0.6646 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2136 -10.5555 -1.5436 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0241 -4.3771 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9163 -5.1672 -0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 -4.9656 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2750 -4.6044 -0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2299 -2.9350 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6196 -6.5841 -0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -4.8274 -0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2295 -4.8599 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3640 -2.3873 1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4346 -7.4791 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3317 -2.1092 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5279 -7.0388 -2.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6015 -1.0380 1.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1572 -8.8034 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5698 -0.7611 -0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 -8.3649 -2.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7081 -0.2225 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0609 -9.2492 -1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 -4.4352 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2027 -6.0201 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1917 -3.5315 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6611 -5.0884 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2882 -5.3308 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9691 -5.2814 -1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5668 -3.7715 -0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2455 -5.9252 0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8903 -4.3046 1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2327 -4.5318 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2820 -3.0207 2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5085 -7.1333 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2240 -2.5270 -1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6748 -6.3519 -2.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 -0.6139 2.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0141 -9.4957 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6490 -0.1223 -1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1791 -8.7171 -3.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0798 1.5386 0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6359 -11.0143 -1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 39 1 0 0 0 0 2 20 1 0 0 0 0 2 40 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 13 17 2 0 0 0 0 13 33 1 0 0 0 0 14 18 2 0 0 0 0 14 34 1 0 0 0 0 15 19 2 0 0 0 0 15 35 1 0 0 0 0 16 20 2 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 M END > DIETHYLSTILBESTROL > DISCONTINUED > 12 $$$$ edesign 27 28 0 0 0 0 0 0 0 0999 V2000 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.2549 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 1.8620 -1.3139 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1097 2.9584 4.8238 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5987 3.5655 -2.7564 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9460 4.0868 -0.5998 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 1.8752 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8324 0.9825 2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7572 3.1248 2.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 2.5950 3.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 1.3386 3.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4761 3.4872 3.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1558 3.2006 -1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8463 4.8365 -3.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 5.3736 -0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6371 5.7900 -2.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 0.0058 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0537 3.8180 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 1.1845 -1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2546 0.6412 3.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3351 4.4631 3.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7384 2.3331 5.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9873 3.8360 5.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2068 5.1279 -4.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0011 6.0912 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8309 6.8346 -2.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 4 14 1 0 0 0 0 4 20 1 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 14 1 0 0 0 0 6 15 2 0 0 0 0 7 14 2 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > SULFADIAZINE > 13 $$$$ -ISIS- 02210509232D 39 40 0 0 0 0 0 0 0 0 0 -0.0161 1.3381 0.0094 O 0 0 0 0 0 0 0 0 0 1.0565 -0.5939 -0.0112 O 0 0 0 0 0 0 0 0 0 -1.1721 -2.3382 -2.4451 N 0 0 0 0 0 0 0 0 0 -1.2926 -0.7753 0.0102 C 0 0 0 0 0 0 0 0 0 -0.9947 -2.2778 -0.0007 C 0 0 0 0 0 0 0 0 0 -2.1084 -0.4213 -1.2371 C 0 0 0 0 0 0 0 0 0 -0.2934 -2.6422 -1.3107 C 0 0 0 0 0 0 0 0 0 -1.3489 -0.8826 -2.4826 C 0 0 0 0 0 0 0 0 0 -2.0824 -0.4264 1.2454 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -0.4339 -2.7051 -3.6610 C 0 0 0 0 0 0 0 0 0 -2.4688 0.8813 1.4723 C 0 0 0 0 0 0 0 0 0 -2.4253 -1.4151 2.1486 C 0 0 0 0 0 0 0 0 0 -3.1932 1.2012 2.6053 C 0 0 0 0 0 0 0 0 0 -3.1498 -1.0952 3.2816 C 0 0 0 0 0 0 0 0 0 -3.5316 0.2134 3.5112 C 0 0 0 0 0 0 0 0 0 1.2313 2.0811 0.0015 C 0 0 0 0 0 0 0 0 0 0.9314 3.5814 0.0124 C 0 0 0 0 0 0 0 0 0 -0.3475 -2.5268 0.8403 H 0 0 0 0 0 0 0 0 0 -1.9282 -2.8347 0.0798 H 0 0 0 0 0 0 0 0 0 -3.0755 -0.9222 -1.1939 H 0 0 0 0 0 0 0 0 0 -2.2577 0.6576 -1.2804 H 0 0 0 0 0 0 0 0 0 -0.0560 -3.7060 -1.3110 H 0 0 0 0 0 0 0 0 0 0.6276 -2.0662 -1.4011 H 0 0 0 0 0 0 0 0 0 -0.3723 -0.3994 -2.5112 H 0 0 0 0 0 0 0 0 0 -1.9139 -0.6089 -3.3736 H 0 0 0 0 0 0 0 0 0 -0.1914 -3.7674 -3.6322 H 0 0 0 0 0 0 0 0 0 -1.0490 -2.4965 -4.5364 H 0 0 0 0 0 0 0 0 0 0.4864 -2.1237 -3.7167 H 0 0 0 0 0 0 0 0 0 -2.2045 1.6530 0.7646 H 0 0 0 0 0 0 0 0 0 -2.1275 -2.4376 1.9689 H 0 0 0 0 0 0 0 0 0 -3.4945 2.2230 2.7830 H 0 0 0 0 0 0 0 0 0 -3.4180 -1.8677 3.9871 H 0 0 0 0 0 0 0 0 0 -4.0973 0.4634 4.3966 H 0 0 0 0 0 0 0 0 0 1.8149 1.8208 0.8845 H 0 0 0 0 0 0 0 0 0 1.7979 1.8304 -0.8953 H 0 0 0 0 0 0 0 0 0 0.3478 3.8417 -0.8707 H 0 0 0 0 0 0 0 0 0 0.3648 3.8321 0.9092 H 0 0 0 0 0 0 0 0 0 1.8678 4.1392 0.0065 H 0 0 0 0 0 0 0 0 0 1 10 1 0 2 0 0 1 17 1 0 2 0 0 2 10 2 0 2 0 0 3 7 1 0 2 0 0 3 8 1 0 2 0 0 3 11 1 0 2 0 0 4 5 1 0 2 0 0 4 6 1 0 2 0 0 4 9 1 0 2 0 0 4 10 1 0 2 0 0 5 7 1 0 2 0 0 5 19 1 0 2 0 0 5 20 1 0 2 0 0 6 8 1 0 2 0 0 6 21 1 0 2 0 0 6 22 1 0 2 0 0 7 23 1 0 2 0 0 7 24 1 0 2 0 0 8 25 1 0 2 0 0 8 26 1 0 2 0 0 9 12 2 0 2 0 0 9 13 1 0 2 0 0 11 27 1 0 2 0 0 11 28 1 0 2 0 0 11 29 1 0 2 0 0 12 14 1 0 2 0 0 12 30 1 0 2 0 0 13 15 2 0 2 0 0 13 31 1 0 2 0 0 14 16 2 0 2 0 0 14 32 1 0 2 0 0 15 16 1 0 2 0 0 15 33 1 0 2 0 0 16 34 1 0 2 0 0 17 18 1 0 2 0 0 17 35 1 0 2 0 0 17 36 1 0 2 0 0 18 37 1 0 2 0 0 18 38 1 0 2 0 0 18 39 1 0 2 0 0 M END > MEPERIDINE > 14 $$$$ edesign 45 47 0 0 0 0 0 0 0 0 0 0.1833 1.4437 -0.4064 O 0 0 0 0 0 0 0 0 0 2.3698 1.4933 -0.7233 O 0 0 0 0 0 0 0 0 0 2.6550 4.0738 -0.9595 O 0 0 0 0 0 0 0 0 0 -2.4056 -0.8646 -1.3762 N 0 3 0 0 0 0 0 0 0 -2.3023 -0.1093 -0.0992 C 0 0 0 0 0 0 0 0 0 -1.4304 -0.1775 -2.2642 C 0 0 0 0 0 0 0 0 0 -2.2176 1.3705 -0.5389 C 0 0 0 0 0 0 0 0 0 -1.6415 1.3254 -1.9694 C 0 0 0 0 0 0 0 0 0 -0.9585 -0.4859 0.5453 C 0 0 0 0 0 0 0 0 0 -0.0233 -0.5591 -1.7771 C 0 0 0 0 0 0 0 0 0 0.1781 -0.0077 -0.3627 C 0 0 0 0 0 0 0 0 0 -2.0248 -2.2695 -1.1785 C 0 0 0 0 0 0 0 0 0 -3.7642 -0.7671 -1.9263 C 0 0 0 0 0 0 0 0 0 1.3363 2.1054 -0.5923 C 0 0 0 0 0 0 0 0 0 1.3417 3.6117 -0.6376 C 0 0 0 0 0 0 0 0 0 0.9330 4.1562 0.7068 C 0 0 0 0 0 0 0 0 0 -0.3858 4.4969 0.9427 C 0 0 0 0 0 0 0 0 0 1.8758 4.3095 1.7061 C 0 0 0 0 0 0 0 0 0 -0.7606 4.9964 2.1759 C 0 0 0 0 0 0 0 0 0 1.5010 4.8090 2.9393 C 0 0 0 0 0 0 0 0 0 0.1832 5.1547 3.1735 C 0 0 0 0 0 0 0 0 0 -3.1501 -0.2956 0.5600 H 0 0 0 0 0 0 0 0 0 -1.5895 -0.4177 -3.3154 H 0 0 0 0 0 0 0 0 0 -3.2096 1.8222 -0.5435 H 0 0 0 0 0 0 0 0 0 -1.5506 1.9248 0.1214 H 0 0 0 0 0 0 0 0 0 -0.6912 1.8575 -2.0125 H 0 0 0 0 0 0 0 0 0 -2.3502 1.7550 -2.6775 H 0 0 0 0 0 0 0 0 0 -0.8738 -0.0055 1.5200 H 0 0 0 0 0 0 0 0 0 -0.9008 -1.5679 0.6634 H 0 0 0 0 0 0 0 0 0 0.0764 -1.6444 -1.7635 H 0 0 0 0 0 0 0 0 0 0.7232 -0.1305 -2.4458 H 0 0 0 0 0 0 0 0 0 1.1305 -0.3620 0.0315 H 0 0 0 0 0 0 0 0 0 -2.7206 -2.7403 -0.4841 H 0 0 0 0 0 0 0 0 0 -2.0558 -2.7923 -2.1345 H 0 0 0 0 0 0 0 0 0 -1.0153 -2.3183 -0.7703 H 0 0 0 0 0 0 0 0 0 -4.0058 0.2791 -2.1144 H 0 0 0 0 0 0 0 0 0 -3.8189 -1.3262 -2.8604 H 0 0 0 0 0 0 0 0 0 -4.4759 -1.1817 -1.2124 H 0 0 0 0 0 0 0 0 0 0.6394 3.9549 -1.3973 H 0 0 0 0 0 0 0 0 0 3.2437 3.7492 -0.2643 H 0 0 0 0 0 0 0 0 0 -1.1231 4.3732 0.1633 H 0 0 0 0 0 0 0 0 0 2.9053 4.0388 1.5233 H 0 0 0 0 0 0 0 0 0 -1.7908 5.2633 2.3600 H 0 0 0 0 0 0 0 0 0 2.2375 4.9285 3.7201 H 0 0 0 0 0 0 0 0 0 -0.1097 5.5452 4.1369 H 0 0 0 0 0 0 0 0 0 1 11 1 0 2 0 0 1 14 1 0 2 0 0 2 14 2 0 2 0 0 3 15 1 0 2 0 0 3 40 1 0 2 0 0 4 5 1 0 2 0 0 4 6 1 0 2 0 0 4 12 1 0 2 0 0 4 13 1 0 2 0 0 5 7 1 0 2 0 0 5 9 1 0 2 0 0 5 22 1 0 2 0 0 6 8 1 0 2 0 0 6 10 1 0 2 0 0 6 23 1 0 2 0 0 7 8 1 0 2 0 0 7 24 1 0 2 0 0 7 25 1 0 2 0 0 8 26 1 0 2 0 0 8 27 1 0 2 0 0 9 11 1 0 2 0 0 9 28 1 0 2 0 0 9 29 1 0 2 0 0 10 11 1 0 2 0 0 10 30 1 0 2 0 0 10 31 1 0 2 0 0 11 32 1 0 2 0 0 12 33 1 0 2 0 0 12 34 1 0 2 0 0 12 35 1 0 2 0 0 13 36 1 0 2 0 0 13 37 1 0 2 0 0 13 38 1 0 2 0 0 14 15 1 0 2 0 0 15 16 1 0 2 0 0 15 39 1 0 2 0 0 16 17 2 0 2 0 0 16 18 1 0 2 0 0 17 19 1 0 2 0 0 17 41 1 0 2 0 0 18 20 2 0 2 0 0 18 42 1 0 2 0 0 19 21 2 0 2 0 0 19 43 1 0 2 0 0 20 21 1 0 2 0 0 20 44 1 0 2 0 0 21 45 1 0 2 0 0 M END > HOMATROPINE > 15 $$$$ -ISIS- 02210509232D 43 47 0 0 0 0 0 0 0 0 0 -0.3209 1.5496 0.6359 O 0 0 0 0 0 0 0 0 0 -0.8839 0.6106 -1.8148 O 0 0 0 0 0 0 0 0 0 0.4495 4.4611 0.4732 O 0 0 0 0 0 0 0 0 0 3.2392 -1.5927 2.4376 N 0 0 0 0 0 0 0 0 0 1.1582 -0.1972 1.0165 C 0 0 0 0 0 0 0 0 0 2.0644 -1.2040 0.3252 C 0 0 0 0 0 0 0 0 0 3.4144 -1.1753 1.0443 C 0 0 0 0 0 0 0 0 0 -0.1712 0.1254 0.3514 C 0 0 0 0 0 0 0 0 0 0.9985 -0.5764 2.4878 C 0 0 0 0 0 0 0 0 0 1.8678 1.1308 0.9162 C 0 0 0 0 0 0 0 0 0 2.2400 -0.8315 -1.1455 C 0 0 0 0 0 0 0 0 0 4.1432 0.1541 0.9623 C 0 0 0 0 0 0 0 0 0 2.3952 -0.6105 3.1214 C 0 0 0 0 0 0 0 0 0 3.2284 1.3347 0.9134 C 0 0 0 0 0 0 0 0 0 0.8763 -0.9152 -1.8355 C 0 0 0 0 0 0 0 0 0 -0.1063 -0.0216 -1.1410 C 0 0 0 0 0 0 0 0 0 0.9057 2.1091 0.7104 C 0 0 0 0 0 0 0 0 0 4.5638 -1.5234 3.0688 C 0 0 0 0 0 0 0 0 0 3.6398 2.6533 0.8285 C 0 0 0 0 0 0 0 0 0 1.3335 3.4387 0.6237 C 0 0 0 0 0 0 0 0 0 2.7059 3.6679 0.6979 C 0 0 0 0 0 0 0 0 0 1.2164 5.6658 0.4208 C 0 0 0 0 0 0 0 0 0 1.6299 -2.2005 0.4044 H 0 0 0 0 0 0 0 0 0 4.0529 -1.9167 0.5639 H 0 0 0 0 0 0 0 0 0 -0.9846 -0.4569 0.7844 H 0 0 0 0 0 0 0 0 0 0.3817 0.1656 2.9948 H 0 0 0 0 0 0 0 0 0 0.5338 -1.5592 2.5668 H 0 0 0 0 0 0 0 0 0 2.6275 0.1844 -1.2220 H 0 0 0 0 0 0 0 0 0 2.9330 -1.5270 -1.6190 H 0 0 0 0 0 0 0 0 0 4.7914 0.2508 1.8333 H 0 0 0 0 0 0 0 0 0 4.7644 0.1568 0.0667 H 0 0 0 0 0 0 0 0 0 2.3076 -0.8804 4.1738 H 0 0 0 0 0 0 0 0 0 2.8521 0.3759 3.0412 H 0 0 0 0 0 0 0 0 0 0.9771 -0.6026 -2.8748 H 0 0 0 0 0 0 0 0 0 0.5167 -1.9437 -1.8023 H 0 0 0 0 0 0 0 0 0 4.8394 -0.4799 3.2215 H 0 0 0 0 0 0 0 0 0 4.5355 -2.0361 4.0302 H 0 0 0 0 0 0 0 0 0 5.2996 -2.0027 2.4230 H 0 0 0 0 0 0 0 0 0 4.6925 2.8921 0.8644 H 0 0 0 0 0 0 0 0 0 3.0591 4.6875 0.6516 H 0 0 0 0 0 0 0 0 0 1.9045 5.6220 -0.4233 H 0 0 0 0 0 0 0 0 0 0.5471 6.5176 0.3001 H 0 0 0 0 0 0 0 0 0 1.7824 5.7767 1.3457 H 0 0 0 0 0 0 0 0 0 1 8 1 0 2 0 0 1 17 1 0 2 0 0 2 16 2 0 2 0 0 3 20 1 0 2 0 0 3 22 1 0 2 0 0 4 7 1 0 2 0 0 4 13 1 0 2 0 0 4 18 1 0 2 0 0 5 6 1 0 2 0 0 5 8 1 0 2 0 0 5 9 1 0 2 0 0 5 10 1 0 2 0 0 6 7 1 0 2 0 0 6 11 1 0 2 0 0 6 23 1 0 2 0 0 7 12 1 0 2 0 0 7 24 1 0 2 0 0 8 16 1 0 2 0 0 8 25 1 0 2 0 0 9 13 1 0 2 0 0 9 26 1 0 2 0 0 9 27 1 0 2 0 0 10 14 2 0 2 0 0 10 17 1 0 2 0 0 11 15 1 0 2 0 0 11 28 1 0 2 0 0 11 29 1 0 2 0 0 12 14 1 0 2 0 0 12 30 1 0 2 0 0 12 31 1 0 2 0 0 13 32 1 0 2 0 0 13 33 1 0 2 0 0 14 19 1 0 2 0 0 15 16 1 0 2 0 0 15 34 1 0 2 0 0 15 35 1 0 2 0 0 17 20 2 0 2 0 0 18 36 1 0 2 0 0 18 37 1 0 2 0 0 18 38 1 0 2 0 0 19 21 2 0 2 0 0 19 39 1 0 2 0 0 20 21 1 0 2 0 0 21 40 1 0 2 0 0 22 41 1 0 2 0 0 22 42 1 0 2 0 0 22 43 1 0 2 0 0 M END > HYDROCODONE > 16 $$$$ -ISIS- 02210509232D 44 47 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -8.3432 -5.1372 0.2919 O 0 0 0 0 0 0 0 0 0 -1.4232 -0.5656 0.0126 C 0 0 0 0 0 0 0 0 0 -1.1862 -2.0145 0.5232 C 0 0 0 0 0 0 0 0 0 -2.5459 -2.5863 0.8594 C 0 0 0 0 0 0 0 0 0 -3.3302 -2.6817 -0.4561 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -2.1128 -0.6587 -1.3344 C 0 0 0 0 0 0 0 0 0 -0.2148 -1.8204 1.6824 C 0 0 0 0 0 0 0 0 0 -3.4875 -1.3170 -1.1106 C 0 0 0 0 0 0 0 0 0 0.6015 -0.5530 1.3257 C 0 0 0 0 0 0 0 0 0 -2.4453 -3.9937 1.4474 C 0 0 0 0 0 0 0 0 0 -2.2847 0.2091 1.0119 C 0 0 0 0 0 0 0 0 0 -4.6550 -3.3465 -0.2196 C 0 0 0 0 0 0 0 0 0 -3.8342 -4.4091 1.9309 C 0 0 0 0 0 0 0 0 0 -4.8804 -4.1497 0.8791 C 0 0 0 0 0 0 0 0 0 -5.6699 -3.1374 -1.1437 C 0 0 0 0 0 0 0 0 0 -6.1214 -4.7505 1.0440 C 0 0 0 0 0 0 0 0 0 -6.9034 -3.7302 -0.9786 C 0 0 0 0 0 0 0 0 0 -7.1322 -4.5445 0.1214 C 0 0 0 0 0 0 0 0 0 -0.7180 -2.6107 -0.2600 H 0 0 0 0 0 0 0 0 0 -3.0644 -1.9208 1.5496 H 0 0 0 0 0 0 0 0 0 -2.7657 -3.3181 -1.1376 H 0 0 0 0 0 0 0 0 0 0.5569 -0.3762 -0.8593 H 0 0 0 0 0 0 0 0 0 -2.2445 0.3394 -1.7520 H 0 0 0 0 0 0 0 0 0 -1.5170 -1.2687 -2.0133 H 0 0 0 0 0 0 0 0 0 -0.7624 -1.6676 2.6124 H 0 0 0 0 0 0 0 0 0 0.4460 -2.6829 1.7698 H 0 0 0 0 0 0 0 0 0 -3.9896 -1.4351 -2.0708 H 0 0 0 0 0 0 0 0 0 -4.0913 -0.6775 -0.4667 H 0 0 0 0 0 0 0 0 0 1.6506 -0.8116 1.1824 H 0 0 0 0 0 0 0 0 0 0.5036 0.1901 2.1172 H 0 0 0 0 0 0 0 0 0 -2.0994 -4.6882 0.6819 H 0 0 0 0 0 0 0 0 0 -1.7489 -3.9930 2.2859 H 0 0 0 0 0 0 0 0 0 -1.7770 0.2479 1.9757 H 0 0 0 0 0 0 0 0 0 -2.4446 1.2228 0.6445 H 0 0 0 0 0 0 0 0 0 -3.2460 -0.2914 1.1275 H 0 0 0 0 0 0 0 0 0 -3.8253 -5.4724 2.1707 H 0 0 0 0 0 0 0 0 0 -4.0832 -3.8439 2.8291 H 0 0 0 0 0 0 0 0 0 0.9045 1.7168 0.0026 H 0 0 0 0 0 0 0 0 0 -5.4914 -2.5039 -2.0000 H 0 0 0 0 0 0 0 0 0 -6.2992 -5.3847 1.8998 H 0 0 0 0 0 0 0 0 0 -7.6878 -3.5615 -1.7015 H 0 0 0 0 0 0 0 0 0 -8.8835 -4.5251 0.8101 H 0 0 0 0 0 0 0 0 0 7 1 1 0 2 0 0 1 40 1 0 2 0 0 2 20 1 0 2 0 0 2 44 1 0 2 0 0 3 4 1 0 2 0 0 3 7 1 0 2 0 0 3 8 1 0 2 0 0 3 13 1 0 2 0 0 4 5 1 0 2 0 0 4 9 1 0 2 0 0 4 21 1 0 2 0 0 5 6 1 0 2 0 0 5 12 1 0 2 0 0 5 22 1 0 2 0 0 6 10 1 0 2 0 0 6 14 1 0 2 0 0 6 23 1 0 2 0 0 7 11 1 0 2 0 0 7 24 1 0 2 0 0 8 10 1 0 2 0 0 8 25 1 0 2 0 0 8 26 1 0 2 0 0 9 11 1 0 2 0 0 9 27 1 0 2 0 0 9 28 1 0 2 0 0 10 29 1 0 2 0 0 10 30 1 0 2 0 0 11 31 1 0 2 0 0 11 32 1 0 2 0 0 12 15 1 0 2 0 0 12 33 1 0 2 0 0 12 34 1 0 2 0 0 13 35 1 0 2 0 0 13 36 1 0 2 0 0 13 37 1 0 2 0 0 14 16 2 0 2 0 0 14 17 1 0 2 0 0 15 16 1 0 2 0 0 15 38 1 0 2 0 0 15 39 1 0 2 0 0 16 18 1 0 2 0 0 17 19 2 0 2 0 0 17 41 1 0 2 0 0 18 20 2 0 2 0 0 18 42 1 0 2 0 0 19 20 1 0 2 0 0 19 43 1 0 2 0 0 M END > ESTRADIOL > 17 $$$$ -ISIS- 02210509232D 46 49 0 0 0 0 0 0 0 0 0 0.0053 1.4080 0.0577 O 0 0 0 0 0 0 0 0 0 -8.6450 -4.5854 0.5628 O 0 0 0 0 0 0 0 0 0 -1.4203 -0.5518 0.0127 C 0 0 0 0 0 0 0 0 0 -1.3123 -1.8970 0.7836 C 0 0 0 0 0 0 0 0 0 -2.7301 -2.3188 1.1097 C 0 0 0 0 0 0 0 0 0 0.0083 -0.0207 0.0302 C 0 0 0 0 0 0 0 0 0 -3.4329 -2.6017 -0.2246 C 0 0 0 0 0 0 0 0 0 -2.0272 -0.8370 -1.3451 C 0 0 0 0 0 0 0 0 0 -0.4382 -1.4970 1.9772 C 0 0 0 0 0 0 0 0 0 -3.4551 -1.3683 -1.1158 C 0 0 0 0 0 0 0 0 0 0.6369 -0.5815 1.3305 C 0 0 0 0 0 0 0 0 0 -2.7648 -3.6032 1.9381 C 0 0 0 0 0 0 0 0 0 -2.3337 0.4067 0.7794 C 0 0 0 0 0 0 0 0 0 -4.8138 -3.1357 0.0243 C 0 0 0 0 0 0 0 0 0 -4.2071 -3.8465 2.3811 C 0 0 0 0 0 0 0 0 0 -5.1641 -3.7165 1.2254 C 0 0 0 0 0 0 0 0 0 0.7475 -0.5060 -1.1466 C 0 0 0 0 0 0 0 0 0 -5.7513 -3.0342 -0.9949 C 0 0 0 0 0 0 0 0 0 -6.4526 -4.2044 1.3990 C 0 0 0 0 0 0 0 0 0 -7.0318 -3.5143 -0.8218 C 0 0 0 0 0 0 0 0 0 -7.3864 -4.1054 0.3825 C 0 0 0 0 0 0 0 0 0 1.3371 -0.8930 -2.0851 C 0 0 0 0 0 0 0 0 0 -0.8215 -2.6526 0.1701 H 0 0 0 0 0 0 0 0 0 -3.2433 -1.5119 1.6327 H 0 0 0 0 0 0 0 0 0 -2.8720 -3.3805 -0.7414 H 0 0 0 0 0 0 0 0 0 -2.0640 0.0798 -1.9336 H 0 0 0 0 0 0 0 0 0 -1.4325 -1.5877 -1.8655 H 0 0 0 0 0 0 0 0 0 -1.0215 -0.9454 2.7145 H 0 0 0 0 0 0 0 0 0 0.0239 -2.3752 2.4282 H 0 0 0 0 0 0 0 0 0 -3.9004 -1.6273 -2.0764 H 0 0 0 0 0 0 0 0 0 -4.0549 -0.5924 -0.6403 H 0 0 0 0 0 0 0 0 0 1.5293 -1.1612 1.0948 H 0 0 0 0 0 0 0 0 0 0.8886 0.2354 2.0068 H 0 0 0 0 0 0 0 0 0 -2.4199 -4.4411 1.3322 H 0 0 0 0 0 0 0 0 0 -2.1248 -3.4936 2.8136 H 0 0 0 0 0 0 0 0 0 -1.9538 0.5383 1.7925 H 0 0 0 0 0 0 0 0 0 -2.3565 1.3710 0.2718 H 0 0 0 0 0 0 0 0 0 -3.3416 -0.0064 0.8201 H 0 0 0 0 0 0 0 0 0 -4.2874 -4.8496 2.7999 H 0 0 0 0 0 0 0 0 0 -4.4725 -3.1185 3.1477 H 0 0 0 0 0 0 0 0 0 0.9304 1.6893 0.0679 H 0 0 0 0 0 0 0 0 0 -5.4747 -2.5744 -1.9321 H 0 0 0 0 0 0 0 0 0 -6.7283 -4.6656 2.3358 H 0 0 0 0 0 0 0 0 0 -7.7553 -3.4306 -1.6192 H 0 0 0 0 0 0 0 0 0 1.8643 -1.2392 -2.9246 H 0 0 0 0 0 0 0 0 0 -9.1714 -3.8600 0.9258 H 0 0 0 0 0 0 0 0 0 6 1 1 0 2 0 0 1 41 1 0 2 0 0 2 21 1 0 2 0 0 2 46 1 0 2 0 0 3 4 1 0 2 0 0 3 6 1 0 2 0 0 3 8 1 0 2 0 0 3 13 1 0 2 0 0 4 5 1 0 2 0 0 4 9 1 0 2 0 0 4 23 1 0 2 0 0 5 7 1 0 2 0 0 5 12 1 0 2 0 0 5 24 1 0 2 0 0 6 11 1 0 2 0 0 6 17 1 0 2 0 0 7 10 1 0 2 0 0 7 14 1 0 2 0 0 7 25 1 0 2 0 0 8 10 1 0 2 0 0 8 26 1 0 2 0 0 8 27 1 0 2 0 0 9 11 1 0 2 0 0 9 28 1 0 2 0 0 9 29 1 0 2 0 0 10 30 1 0 2 0 0 10 31 1 0 2 0 0 11 32 1 0 2 0 0 11 33 1 0 2 0 0 12 15 1 0 2 0 0 12 34 1 0 2 0 0 12 35 1 0 2 0 0 13 36 1 0 2 0 0 13 37 1 0 2 0 0 13 38 1 0 2 0 0 14 16 2 0 2 0 0 14 18 1 0 2 0 0 15 16 1 0 2 0 0 15 39 1 0 2 0 0 15 40 1 0 2 0 0 16 19 1 0 2 0 0 17 22 3 0 2 0 0 18 20 2 0 2 0 0 18 42 1 0 2 0 0 19 21 2 0 2 0 0 19 43 1 0 2 0 0 20 21 1 0 2 0 0 20 44 1 0 2 0 0 22 45 1 0 2 0 0 M END > ETHINYL ESTRADIOL > 18 $$$$ -ISIS- 02210509232D 58 61 0 0 0 0 0 0 0 0999 -0.0190 1.5500 0.0106 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4077 -0.4613 0.3063 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2873 -0.0049 -0.8649 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6841 -0.5278 -0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4774 1.8790 -0.0020 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9651 -1.6167 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8113 2.0087 -1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2582 1.5079 -1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0752 -0.3439 1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5058 -1.9837 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7097 3.2331 0.4678 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7102 0.1123 -1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7595 3.9321 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9094 -2.3425 0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0696 0.8432 0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2733 -2.0710 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 3.4345 -0.7963 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2953 -1.4356 -0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0100 -0.3346 -1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6616 2.0636 1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5725 -1.8871 -0.3752 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0005 5.3375 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2515 5.9038 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4963 7.3307 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7473 7.8970 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7474 -0.0111 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8698 -0.4450 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3027 -0.3641 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8941 1.7416 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8011 3.0971 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3797 1.5858 -2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8422 1.7876 -1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6952 1.9712 -0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6327 -0.4345 2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5815 -1.2694 0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3328 -2.4259 -0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7648 -2.3559 1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4880 0.9691 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0025 -2.0714 1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0599 -3.4169 0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0446 0.5037 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1609 1.2864 1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4951 -2.9280 0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8023 0.1698 -1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 1.7102 2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6699 3.1535 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6843 1.6929 1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6989 -2.5389 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 5.9604 0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1433 5.3278 1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1112 5.2810 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1087 5.9136 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6366 7.9535 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6391 7.3210 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6070 7.2742 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6045 7.9068 -1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9217 8.9136 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 29 1 0 0 0 0 3 11 1 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 5 7 2 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 30 1 0 0 0 0 7 17 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 16 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 13 20 2 0 0 0 0 13 39 1 0 0 0 0 14 18 2 0 0 0 0 14 23 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 44 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 M END > ESTRADIOL VALERATE > 19 $$$$ -ISIS- 02210509232D 65 69 0 0 0 0 0 0 0 0999 -0.0190 1.5500 0.0106 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4077 -0.4613 0.3063 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2873 -0.0049 -0.8649 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6841 -0.5278 -0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4774 1.8790 -0.0020 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9651 -1.6167 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8113 2.0087 -1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2582 1.5079 -1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0752 -0.3439 1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5058 -1.9837 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7097 3.2331 0.4678 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7595 3.9321 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7102 0.1123 -1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9094 -2.3425 0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0696 0.8432 0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2733 -2.0710 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 3.4345 -0.7963 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2953 -1.4356 -0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0100 -0.3346 -1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0005 5.3375 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6616 2.0636 1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2515 5.9038 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5725 -1.8871 -0.3752 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4963 7.3307 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8191 7.8680 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 8.2662 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1141 9.5947 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4620 9.1113 -1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7474 -0.0111 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3027 -0.3641 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8698 -0.4450 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8941 1.7416 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8011 3.0971 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3797 1.5858 -2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8422 1.7876 -1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6952 1.9712 -0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6327 -0.4345 2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5815 -1.2694 0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3328 -2.4259 -0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7648 -2.3559 1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4880 0.9691 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0025 -2.0714 1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0599 -3.4169 0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0446 0.5037 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1609 1.2864 1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4951 -2.9280 0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8023 0.1698 -1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 5.9604 0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1433 5.3278 1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 1.7102 2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6699 3.1535 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6843 1.6929 1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1112 5.2810 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1087 5.9136 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6989 -2.5389 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5277 7.3475 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4921 8.1464 0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2867 7.1123 -0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9275 7.8595 -1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6271 8.4187 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5586 10.1791 -1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2758 10.1700 0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2259 9.8806 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3439 8.8411 -2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 31 1 0 0 0 0 3 11 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 5 7 2 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 33 1 0 0 0 0 7 17 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 16 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 21 1 0 0 0 0 14 20 2 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 2 0 0 0 0 17 47 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 57 1 0 0 0 0 26 29 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 M END > ESTRADIOL CYPIONATE > 20 $$$$ -ISIS- 02210509232D 49 52 0 0 0 0 0 0 0 0999 -0.0190 1.5500 0.0106 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4077 -0.4613 0.3063 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2873 -0.0049 -0.8649 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6841 -0.5278 -0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4774 1.8790 -0.0020 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9651 -1.6167 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8113 2.0087 -1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2582 1.5079 -1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0752 -0.3439 1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5058 -1.9837 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7097 3.2331 0.4678 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7102 0.1123 -1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7595 3.9321 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9094 -2.3425 0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0696 0.8432 0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2733 -2.0710 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 3.4345 -0.7963 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2953 -1.4356 -0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0100 -0.3346 -1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6616 2.0636 1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5725 -1.8871 -0.3752 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0005 5.3375 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3027 -0.3641 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8698 -0.4450 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7474 -0.0111 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8941 1.7416 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8011 3.0971 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3797 1.5858 -2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8422 1.7876 -1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6952 1.9712 -0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6327 -0.4345 2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5815 -1.2694 0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3328 -2.4259 -0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7648 -2.3559 1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4880 0.9691 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0025 -2.0714 1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0599 -3.4169 0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0446 0.5037 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1609 1.2864 1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4951 -2.9280 0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8023 0.1698 -1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 1.7102 2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6699 3.1535 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6843 1.6929 1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6989 -2.5389 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 5.6118 1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9764 5.3924 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9740 6.0250 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 24 1 0 0 0 0 3 11 1 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 5 7 2 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 27 1 0 0 0 0 7 17 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 13 20 2 0 0 0 0 13 36 1 0 0 0 0 14 18 2 0 0 0 0 14 23 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 M END > ESTRADIOL ACETATE > 21 $$$$ -ISIS- 02210509232D 26 26 0 0 0 0 0 0 0 0999 -0.0178 1.4648 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3040 -0.5285 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3897 -0.1230 -2.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1484 -0.5200 1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8765 -0.9508 -3.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9865 1.0742 -2.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3833 1.9060 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9551 -0.5788 -4.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0651 1.4462 -3.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5472 0.6208 -4.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3275 -1.6157 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1490 -0.1083 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0789 -0.1464 1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6926 -0.1713 2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1632 -1.6099 1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4199 1.7541 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4139 -1.8881 -2.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3917 1.7187 -1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8926 1.5203 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8756 1.5298 -0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 2.9953 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5535 -1.2253 -5.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5317 2.3813 -3.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 0.9116 -5.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 -0.3527 -0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 10 2 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 M END > METHAMPHETAMINE > 22 $$$$ edesign 37 40 0 0 0 0 0 0 0 0999 V2000 -0.0161 1.3347 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5529 -3.5282 -3.2143 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1731 -0.6680 0.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 -2.9784 -1.1818 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4507 -0.6581 -0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0484 -2.5134 -1.8029 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1129 -2.2273 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 -0.7209 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2085 -2.7249 -1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3950 -0.0462 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0487 -2.8238 -2.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3632 1.4306 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2157 -3.3187 -3.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 -3.0806 -1.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1148 2.0714 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5055 -3.6587 -4.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5365 2.1813 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8723 -3.4491 -4.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0620 3.4594 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6850 -4.1257 -5.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4632 3.5578 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 -3.9144 -5.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2304 4.1922 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6003 -4.2507 -6.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9496 -2.6179 0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1757 -2.5663 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4973 1.6882 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8649 -3.1875 -4.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1073 3.9641 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6727 -4.3902 -5.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3699 4.1446 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5137 -4.0174 -6.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1845 5.2712 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7445 -4.6142 -7.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8717 0.0005 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2603 -3.2715 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 14 1 0 0 0 0 3 36 1 0 0 0 0 4 15 1 0 0 0 0 4 37 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 17 1 0 0 0 0 13 19 2 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 28 1 0 0 0 0 19 23 1 0 0 0 0 19 29 1 0 0 0 0 20 24 1 0 0 0 0 20 30 1 0 0 0 0 21 25 1 0 0 0 0 21 31 1 0 0 0 0 22 24 2 0 0 0 0 22 32 1 0 0 0 0 23 25 2 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 M END > DICUMAROL > DISCONTINUED > 23 $$$$ -ISIS- 02210509232D 51 51 0 0 0 0 0 0 0 0999 0.5759 1.7514 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4913 2.0496 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8163 0.8210 1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8835 1.4885 -0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.0281 1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2082 0.9025 0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1163 3.0070 -1.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7439 2.3669 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 1.6382 2.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3957 -0.0966 1.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8614 3.7175 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1199 4.3091 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2377 5.6631 -0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 6.2569 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6233 7.6004 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9444 8.2162 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0543 9.5389 -0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4123 10.1912 -0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3512 11.3699 0.0917 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1823 7.3585 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3350 3.4410 -0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9611 0.7052 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5940 2.2820 -0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3369 -0.5629 1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8602 -0.7402 0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1384 0.3368 0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3077 1.7084 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4097 4.0183 -1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 2.7226 -2.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 2.9727 -1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6255 1.7462 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1248 2.2348 2.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1912 0.9642 3.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8757 2.2977 2.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4944 -0.7370 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2603 -0.7143 2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 0.5077 1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 4.3396 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3551 6.2835 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3988 5.6422 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7361 8.2151 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1701 10.1413 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7170 10.4581 -1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1365 9.4969 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2380 11.7554 0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0596 7.9740 -0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1122 6.5724 -1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2705 6.9085 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1896 4.0666 -0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1458 2.7337 -1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5484 2.8948 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 11 2 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 M END > VITAMIN A > 24 $$$$ edesign 86 92 0 0 0 0 0 0 0 0 0 0.2663 1.3403 -0.0922 C 0 0 0 0 0 0 0 0 0 0.2708 -0.0408 -0.0908 C 0 0 0 0 0 0 0 0 0 1.6076 2.1038 -0.0806 C 0 0 0 0 0 0 0 0 0 1.4586 3.1823 -1.0918 N 0 3 0 0 0 0 0 0 0 6.0601 -1.5036 4.1326 C 0 0 0 0 0 0 0 0 0 -0.8982 -0.7613 -0.0481 C 0 0 0 0 0 0 0 0 0 -0.9318 2.0292 -0.1928 C 0 0 0 0 0 0 0 0 0 5.6221 -2.8988 3.7646 C 0 0 0 0 0 0 0 0 0 6.3274 1.7731 2.5839 O 0 0 0 0 0 0 0 0 0 6.3374 0.7964 3.5183 C 0 0 0 0 0 0 0 0 0 6.5368 -3.8240 4.5924 N 0 0 0 0 0 0 0 0 0 1.5063 -0.7810 -0.1940 O 0 0 0 0 0 0 0 0 0 5.9644 -0.5059 3.1450 C 0 0 0 0 0 0 0 0 0 6.4151 -1.2298 5.4417 C 0 0 0 0 0 0 0 0 0 5.3507 2.5233 2.3881 C 0 0 0 0 0 0 0 0 0 -2.0461 -0.0754 -0.0771 C 0 0 0 0 0 0 0 0 0 -2.1386 1.2922 -0.1401 C 0 0 0 0 0 0 0 0 0 6.7978 1.1011 4.8166 C 0 0 0 0 0 0 0 0 0 6.8570 0.0632 5.7715 C 0 0 0 0 0 0 0 0 0 1.6981 2.6457 1.3481 C 0 0 0 0 0 0 0 0 0 0.4430 4.0827 -0.6839 C 0 0 0 0 0 0 0 0 0 5.5218 3.9865 2.5318 C 0 0 0 0 0 0 0 0 0 4.1329 -3.0874 4.1701 C 0 0 0 0 0 0 0 0 0 4.0762 2.1194 1.9966 C 0 0 0 0 0 0 0 0 0 -0.9300 3.5180 -0.2773 C 0 0 0 0 0 0 0 0 0 6.0442 -3.7026 5.9420 C 0 0 0 0 0 0 0 0 0 3.0327 3.0726 1.7039 C 0 0 0 0 0 0 0 0 0 6.4675 -2.3203 6.4970 C 0 0 0 0 0 0 0 0 0 2.0785 -1.2805 0.9309 C 0 0 0 0 0 0 0 0 0 4.5341 4.8394 2.2715 C 0 0 0 0 0 0 0 0 0 -0.9178 -2.1133 -0.0591 O 0 0 0 0 0 0 0 0 0 3.4109 -2.3851 3.0081 C 0 0 0 0 0 0 0 0 0 3.2595 4.4363 1.9100 C 0 0 0 0 0 0 0 0 0 -3.2181 -0.7932 -0.1071 O 0 0 0 0 0 0 0 0 0 2.6853 3.9052 -1.2452 C 0 0 0 0 0 0 0 0 0 1.0659 2.5751 -2.3464 C 0 0 0 0 0 0 0 0 0 7.2164 2.2839 5.1715 O 0 0 0 0 0 0 0 0 0 6.8452 4.3872 2.8853 O 0 0 0 0 0 0 0 0 0 1.7658 -0.8858 2.1971 C 0 0 0 0 0 0 0 0 0 2.9553 -2.2547 0.6213 C 0 0 0 0 0 0 0 0 0 2.4643 -1.4867 3.2336 C 0 0 0 0 0 0 0 0 0 3.6200 -2.8270 1.7477 C 0 0 0 0 0 0 0 0 0 6.0075 -5.1542 4.1505 C 0 0 0 0 0 0 0 0 0 -4.2844 0.1578 -0.1340 C 0 0 0 0 0 0 0 0 0 7.7285 2.1594 6.4998 C 0 0 0 0 0 0 0 0 0 2.4160 1.4922 -0.3536 H 0 0 0 0 0 0 0 0 0 5.7543 -3.0660 2.6955 H 0 0 0 0 0 0 0 0 0 5.6219 -0.7307 2.2259 H 0 0 0 0 0 0 0 0 0 -2.9946 1.8524 -0.1831 H 0 0 0 0 0 0 0 0 0 7.1752 0.2682 6.7561 H 0 0 0 0 0 0 0 0 0 1.0042 3.4855 1.4555 H 0 0 0 0 0 0 0 0 0 1.4333 1.8105 2.0194 H 0 0 0 0 0 0 0 0 0 0.7774 4.7373 0.1959 H 0 0 0 0 0 0 0 0 0 0.2229 4.8586 -1.4639 H 0 0 0 0 0 0 0 0 0 3.8144 -4.0735 4.2076 H 0 0 0 0 0 0 0 0 0 3.9308 -2.5371 5.0153 H 0 0 0 0 0 0 0 0 0 3.8139 1.1066 1.8624 H 0 0 0 0 0 0 0 0 0 -1.6629 3.7473 -1.0479 H 0 0 0 0 0 0 0 0 0 -1.2667 3.9253 0.6316 H 0 0 0 0 0 0 0 0 0 4.9536 -3.7599 5.9642 H 0 0 0 0 0 0 0 0 0 6.4476 -4.4372 6.5263 H 0 0 0 0 0 0 0 0 0 7.5373 -2.4158 6.8148 H 0 0 0 0 0 0 0 0 0 5.8670 -2.0106 7.3337 H 0 0 0 0 0 0 0 0 0 4.7249 5.9454 2.4196 H 0 0 0 0 0 0 0 0 0 -0.8831 -2.4009 0.8635 H 0 0 0 0 0 0 0 0 0 2.4656 5.1624 1.8250 H 0 0 0 0 0 0 0 0 0 3.4707 3.2231 -1.5707 H 0 0 0 0 0 0 0 0 0 2.5539 4.6900 -1.9901 H 0 0 0 0 0 0 0 0 0 2.9650 4.3527 -0.2914 H 0 0 0 0 0 0 0 0 0 0.1193 2.0508 -2.2156 H 0 0 0 0 0 0 0 0 0 0.9505 3.3496 -3.1046 H 0 0 0 0 0 0 0 0 0 1.8323 1.8677 -2.6633 H 0 0 0 0 0 0 0 0 0 7.3251 4.5279 2.0577 H 0 0 0 0 0 0 0 0 0 1.0276 -0.1144 2.3858 H 0 0 0 0 0 0 0 0 0 3.1963 -2.5820 -0.3537 H 0 0 0 0 0 0 0 0 0 2.1775 -1.1611 4.2894 H 0 0 0 0 0 0 0 0 0 4.3405 -3.5844 1.5598 H 0 0 0 0 0 0 0 0 0 6.0055 -5.2009 3.0615 H 0 0 0 0 0 0 0 0 0 6.6413 -5.9474 4.5471 H 0 0 0 0 0 0 0 0 0 4.9906 -5.2820 4.5216 H 0 0 0 0 0 0 0 0 0 -4.2363 0.7828 0.7577 H 0 0 0 0 0 0 0 0 0 -4.1910 0.7834 -1.0216 H 0 0 0 0 0 0 0 0 0 -5.2392 -0.3674 -0.1585 H 0 0 0 0 0 0 0 0 0 6.9361 1.8141 7.1638 H 0 0 0 0 0 0 0 0 0 8.5479 1.4406 6.5073 H 0 0 0 0 0 0 0 0 0 8.0922 3.1285 6.8413 H 0 0 0 0 0 0 0 0 0 1 2 2 0 2 0 0 1 3 1 0 2 0 0 1 7 1 0 2 0 0 2 6 1 0 2 0 0 2 12 1 0 2 0 0 3 4 1 0 2 0 0 3 20 1 0 2 0 0 3 46 1 0 2 0 0 4 35 1 0 2 0 0 4 36 1 0 2 0 0 4 21 1 0 2 0 0 5 13 1 0 2 0 0 5 8 1 0 2 0 0 5 14 2 0 2 0 0 6 31 1 0 2 0 0 6 16 2 0 2 0 0 7 17 2 0 2 0 0 7 25 1 0 2 0 0 8 23 1 0 2 0 0 8 11 1 0 2 0 0 8 47 1 0 2 0 0 9 15 1 0 2 0 0 9 10 1 0 2 0 0 10 13 2 0 2 0 0 10 18 1 0 2 0 0 11 26 1 0 2 0 0 11 43 1 0 2 0 0 12 29 1 0 2 0 0 13 48 1 0 2 0 0 14 19 1 0 2 0 0 14 28 1 0 2 0 0 15 24 1 0 2 0 0 15 22 2 0 2 0 0 16 17 1 0 2 0 0 16 34 1 0 2 0 0 17 49 1 0 2 0 0 18 19 2 0 2 0 0 18 37 1 0 2 0 0 19 50 1 0 2 0 0 20 27 1 0 2 0 0 20 51 1 0 2 0 0 20 52 1 0 2 0 0 21 25 1 0 2 0 0 21 53 1 0 2 0 0 21 54 1 0 2 0 0 22 30 1 0 2 0 0 22 38 1 0 2 0 0 23 32 1 0 2 0 0 23 55 1 0 2 0 0 23 56 1 0 2 0 0 24 27 2 0 2 0 0 24 57 1 0 2 0 0 25 58 1 0 2 0 0 25 59 1 0 2 0 0 26 28 1 0 2 0 0 26 60 1 0 2 0 0 26 61 1 0 2 0 0 27 33 1 0 2 0 0 28 62 1 0 2 0 0 28 63 1 0 2 0 0 29 39 2 0 2 0 0 29 40 1 0 2 0 0 30 33 2 0 2 0 0 30 64 1 0 2 0 0 31 65 1 0 2 0 0 32 41 2 0 2 0 0 32 42 1 0 2 0 0 33 66 1 0 2 0 0 34 44 1 0 2 0 0 35 67 1 0 2 0 0 35 68 1 0 2 0 0 35 69 1 0 2 0 0 36 70 1 0 2 0 0 36 71 1 0 2 0 0 36 72 1 0 2 0 0 37 45 1 0 2 0 0 38 73 1 0 2 0 0 39 41 1 0 2 0 0 39 74 1 0 2 0 0 40 42 2 0 2 0 0 40 75 1 0 2 0 0 41 76 1 0 2 0 0 42 77 1 0 2 0 0 43 78 1 0 2 0 0 43 79 1 0 2 0 0 43 80 1 0 2 0 0 44 81 1 0 2 0 0 44 82 1 0 2 0 0 44 83 1 0 2 0 0 45 84 1 0 2 0 0 45 85 1 0 2 0 0 45 86 1 0 2 0 0 M END > TUBOCURARINE > DISCONTINUED > 25 $$$$ edesign 31 32 0 0 0 0 0 0 0 0999 V2000 -0.0204 1.6518 0.0111 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5145 -0.6768 1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 2.2014 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5631 2.0374 -1.2442 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 2.0239 1.2807 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9602 -0.0682 2.0045 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5346 -2.1551 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2976 2.4230 -1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3187 2.4156 1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2824 3.0649 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6094 3.5005 -0.0327 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6097 2.8538 -1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6307 2.8468 1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 -2.8549 2.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0183 -2.8571 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 -4.2365 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0798 -4.2343 2.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5713 -4.9241 1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3536 -0.4898 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7740 2.2586 -2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8114 2.2458 2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0769 3.6512 0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0634 3.6525 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1123 3.0260 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1508 3.0100 2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 -2.3177 2.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3972 -2.3216 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3598 -4.7809 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4899 -4.7770 2.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5852 -6.0040 1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 8 15 1 0 0 0 0 8 16 2 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 14 2 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 18 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > SULFABENZAMIDE > DISCONTINUED > 26 $$$$ edesign 24 24 0 0 0 0 0 0 0 0999 V2000 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.2549 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 4.0126 -0.8037 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 1.8620 -1.3139 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1097 2.9584 4.8238 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 1.8752 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8324 0.9825 2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7572 3.1248 2.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 2.5950 3.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 1.3386 3.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4761 3.4872 3.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 3.1655 -1.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9591 3.5707 -2.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 0.0058 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0537 3.8180 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 1.1845 -1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2546 0.6412 3.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3351 4.4631 3.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2940 3.7245 -3.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6758 2.7844 -2.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4931 4.4961 -2.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7384 2.3331 5.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9873 3.8360 5.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 4 13 2 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 12 2 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > SULFACETAMIDE > 27 $$$$ edesign 25 26 0 0 0 0 0 0 0 0999 V2000 -0.0204 1.6518 0.0111 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5291 -0.6960 1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -1.9990 1.2588 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 2.2014 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2263 -0.0701 2.5433 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5631 2.0374 -1.2442 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 2.0239 1.2807 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1687 -2.4972 2.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6112 -1.6386 3.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2976 2.4230 -1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3187 2.4156 1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2822 3.0653 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6090 3.5019 -0.0327 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6307 2.8468 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6097 2.8538 -1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3536 -0.4898 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2523 -3.5649 2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0728 -1.8450 4.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7740 2.2586 -2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8114 2.2458 2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0764 3.6529 0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0629 3.6542 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1506 3.0107 2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 3.0267 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 9 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 10 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 16 2 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 M END > SULFATHIAZOLE > DISCONTINUED > 28 $$$$ -ISIS- 02210509232D 20 20 0 0 0 0 0 0 0 0 0 -0.0163 1.3492 0.0095 O 0 0 0 0 0 0 0 0 0 2.8847 3.5954 -0.0057 O 0 5 0 0 0 0 0 0 0 0.6785 4.1747 0.0175 O 0 0 0 0 0 0 0 0 0 -5.5646 -1.3302 0.0491 O 0 0 0 0 0 0 0 0 0 1.6144 3.2482 0.0041 N 0 3 0 0 0 0 0 0 0 -2.3305 -0.3274 0.0229 N 0 0 0 0 0 0 0 0 0 -3.3554 -1.1107 0.0289 N 0 0 0 0 0 0 0 0 0 -4.7728 0.7439 0.0519 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.4214 -0.4110 -0.0137 C 0 0 0 0 0 0 0 0 0 1.2371 1.8112 -0.0000 C 0 0 0 0 0 0 0 0 0 2.1416 0.7463 -0.0144 C 0 0 0 0 0 0 0 0 0 -1.0944 -0.8422 0.0084 C 0 0 0 0 0 0 0 0 0 -4.5995 -0.5926 0.0435 C 0 0 0 0 0 0 0 0 0 1.8093 -1.4189 -0.0228 H 0 0 0 0 0 0 0 0 0 3.2186 0.8259 -0.0239 H 0 0 0 0 0 0 0 0 0 -0.9556 -1.9132 0.0017 H 0 0 0 0 0 0 0 0 0 -3.2306 -2.0727 0.0228 H 0 0 0 0 0 0 0 0 0 -5.6682 1.1168 0.0624 H 0 0 0 0 0 0 0 0 0 -4.0021 1.3330 0.0474 H 0 0 0 0 0 0 0 0 0 1 9 1 0 2 0 0 1 11 1 0 2 0 0 2 5 1 0 2 0 0 3 5 2 0 2 0 0 4 14 2 0 2 0 0 5 11 1 0 2 0 0 6 7 1 0 2 0 0 6 13 2 0 2 0 0 7 14 1 0 2 0 0 7 18 1 0 2 0 0 8 14 1 0 2 0 0 8 19 1 0 2 0 0 8 20 1 0 2 0 0 9 10 2 0 2 0 0 9 13 1 0 2 0 0 10 12 1 0 2 0 0 10 15 1 0 2 0 0 11 12 2 0 2 0 0 12 16 1 0 2 0 0 13 17 1 0 2 0 0 M END > NITROFURAZONE > DISCONTINUED > 29 $$$$ edesign 40 41 0 0 0 0 0 0 0 0999 V2000 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8387 3.8875 1.2702 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0225 -0.5140 1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2282 -0.5193 -0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3449 1.8564 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 3.3855 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 -1.6003 1.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 -1.6692 -1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 0.1081 2.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4285 0.1549 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8653 3.6730 2.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6907 5.3411 1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8287 -2.0680 3.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2862 -2.1418 -2.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 -0.3596 3.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5570 -0.3177 -1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0601 -1.4492 4.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4853 -1.4647 -1.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8920 -0.3525 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8549 1.4715 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8379 1.4811 -0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8104 3.7726 -0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4298 3.7154 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 -2.0837 0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2209 -2.1982 -1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3537 0.9597 2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4847 1.0507 0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4971 4.0316 3.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0913 2.6090 2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7693 4.2191 2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0183 5.5529 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 5.7622 2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 5.7868 0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4434 -2.9171 3.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2309 -3.0398 -2.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3204 0.1266 4.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4948 0.2088 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0744 -1.8149 5.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3669 -1.8337 -2.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 14 1 0 0 0 0 8 25 1 0 0 0 0 9 15 1 0 0 0 0 9 26 1 0 0 0 0 10 16 2 0 0 0 0 10 27 1 0 0 0 0 11 17 2 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 18 2 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > DIPHENHYDRAMINE > 30 $$$$ edesign 67 69 0 0 0 0 0 0 0 0999 0.6836 1.5392 0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0346 0.1588 1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8985 2.3619 0.6085 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2307 -0.6982 1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5460 3.5401 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8562 1.6321 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0971 -1.9874 1.8347 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 3.8554 -1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4481 4.3963 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5237 2.7715 -1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 4.9904 -1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5429 4.0840 1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3005 5.5415 -0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2261 5.8340 -1.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8598 4.1905 0.9463 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1720 3.7303 2.3152 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 7.0728 -2.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2367 6.7397 -3.6804 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9776 5.7908 -4.5222 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 8.0209 -4.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 5.0609 -5.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6861 4.0498 -6.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3284 3.0585 -5.4153 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9363 2.1925 -6.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6509 1.1074 -5.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8407 2.3855 -7.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7425 0.9103 -4.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2685 0.2279 -6.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4593 1.5043 -8.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5287 -0.2674 -4.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1740 0.4295 -8.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6712 -0.5472 -2.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4040 -0.7359 -2.1779 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4410 -1.7002 -2.5519 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 0.5387 -2.1201 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2596 1.4300 -0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0439 2.0212 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7621 -0.3233 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4586 0.2679 2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 -0.2161 1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6547 -0.8073 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 1.1029 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3335 0.9443 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7259 -2.4943 1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4328 3.1130 -0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7349 2.4518 -2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0293 5.2248 -2.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5411 6.1992 -0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1556 4.4726 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5118 3.9850 1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5556 7.8429 -1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 7.4361 -2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 6.2937 -3.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5182 6.3411 -5.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6227 7.7836 -5.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5827 8.7250 -3.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9142 8.4669 -4.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7025 4.5355 -4.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 5.7651 -5.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0454 3.5712 -6.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4313 4.5640 -6.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2827 3.2242 -8.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8240 -0.6148 -6.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 1.6559 -9.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0396 -1.1134 -4.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5161 -0.1204 -4.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6562 -0.2565 -8.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 4 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 14 1 0 0 0 0 11 47 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 14 2 0 0 0 0 13 48 1 0 0 0 0 14 17 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 53 1 0 0 0 0 19 21 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 26 62 1 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 28 63 1 0 0 0 0 29 31 1 0 0 0 0 29 64 1 0 0 0 0 30 32 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 M END > SILODOSIN > 31 $$$$ edesign 19 19 0 0 0 0 0 0 0 0999 V2000 -0.0177 1.4554 0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9762 -1.4500 -0.0252 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5989 3.0300 0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1238 0.8394 -0.0137 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4789 -0.3444 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6635 -0.5576 1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6876 -0.5441 -1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2618 1.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5814 0.9865 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7057 -0.2397 1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6160 -1.6465 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1431 -0.1809 2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1840 -0.1579 -2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6399 -1.6331 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7301 -0.2260 -1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 1.0285 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8585 1.9057 0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0371 0.1347 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 6 2 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 M END > TRIMETHADIONE > 32 $$$$ -ISIS- 02210509232D 51 53 0 0 0 0 0 0 0 0 0 -0.0161 1.3381 0.0094 O 0 0 0 0 0 0 0 0 0 -0.8239 -2.2266 -2.2140 O 0 0 0 0 0 0 0 0 0 1.0565 -0.5939 -0.0112 O 0 0 0 0 0 0 0 0 0 -5.4747 -1.2550 2.6292 O 0 0 0 0 0 0 0 0 0 -3.7529 -0.0409 3.2961 O 0 0 0 0 0 0 0 0 0 -2.2388 -13.3036 -1.2223 O 0 0 0 0 0 0 0 0 0 -1.0054 -2.2118 -0.0002 N 0 0 0 0 0 0 0 0 0 0.3202 -8.3737 -1.2088 N 0 0 0 0 0 0 0 0 0 -0.2970 -11.3983 -0.5460 N 0 0 0 0 0 0 0 0 0 1.5629 -14.4567 -0.9930 N 0 0 0 0 0 0 0 0 0 2.2811 -12.2815 -0.4134 N 0 0 0 0 0 0 0 0 0 -0.7097 -14.9133 -1.3864 N 0 0 0 0 0 0 0 0 0 0.8416 -16.6092 -1.5688 N 0 0 0 0 0 0 0 0 0 -1.2926 -0.7753 0.0102 C 0 0 0 0 0 0 0 0 0 -2.0879 -0.4233 1.2690 C 0 0 0 0 0 0 0 0 0 -3.4547 -1.1090 1.2171 C 0 0 0 0 0 0 0 0 0 -0.7847 -2.8464 -1.1686 C 0 0 0 0 0 0 0 0 0 -0.4955 -4.2929 -1.1791 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0.0477 -7.0103 -1.1989 C 0 0 0 0 0 0 0 0 0 0.3674 -9.1205 0.0507 C 0 0 0 0 0 0 0 0 0 -0.2663 -4.9526 -2.3901 C 0 0 0 0 0 0 0 0 0 -0.4444 -5.0058 0.0224 C 0 0 0 0 0 0 0 0 0 0.0032 -6.3020 -2.3966 C 0 0 0 0 0 0 0 0 0 -0.1745 -6.3550 0.0092 C 0 0 0 0 0 0 0 0 0 0.6787 -10.5672 -0.2344 C 0 0 0 0 0 0 0 0 0 -4.2380 -0.7623 2.4570 C 0 0 0 0 0 0 0 0 0 -0.0178 -12.6696 -0.7953 C 0 0 0 0 0 0 0 0 0 1.3105 -13.1270 -0.7275 C 0 0 0 0 0 0 0 0 0 1.9912 -11.0168 -0.1669 C 0 0 0 0 0 0 0 0 0 -1.0706 -13.6448 -1.1486 C 0 0 0 0 0 0 0 0 0 0.5464 -15.2999 -1.3125 C 0 0 0 0 0 0 0 0 0 -1.8762 -0.5150 -0.8728 H 0 0 0 0 0 0 0 0 0 -1.5436 -0.7641 2.1498 H 0 0 0 0 0 0 0 0 0 -2.2250 0.6567 1.3221 H 0 0 0 0 0 0 0 0 0 -3.9989 -0.7681 0.3364 H 0 0 0 0 0 0 0 0 0 -3.3176 -2.1890 1.1641 H 0 0 0 0 0 0 0 0 0 -0.9742 -2.7062 0.8337 H 0 0 0 0 0 0 0 0 0 1.1425 -8.7017 0.6926 H 0 0 0 0 0 0 0 0 0 -0.5977 -9.0485 0.5521 H 0 0 0 0 0 0 0 0 0 -0.3010 -4.4038 -3.3196 H 0 0 0 0 0 0 0 0 0 -0.6163 -4.4980 0.9599 H 0 0 0 0 0 0 0 0 0 0.4791 -8.8305 -2.0497 H 0 0 0 0 0 0 0 0 0 0.1759 -6.8131 -3.3322 H 0 0 0 0 0 0 0 0 0 -0.1393 -6.9072 0.9368 H 0 0 0 0 0 0 0 0 0 2.7812 -10.3265 0.0897 H 0 0 0 0 0 0 0 0 0 0.8146 1.8329 0.0041 H 0 0 0 0 0 0 0 0 0 2.4722 -14.7921 -0.9516 H 0 0 0 0 0 0 0 0 0 -5.9773 -1.0325 3.4248 H 0 0 0 0 0 0 0 0 0 1.7600 -16.9177 -1.5205 H 0 0 0 0 0 0 0 0 0 0.1328 -17.2301 -1.7990 H 0 0 0 0 0 0 0 0 0 1 19 1 0 2 0 0 1 47 1 0 2 0 0 2 17 2 0 2 0 0 3 19 2 0 2 0 0 4 27 1 0 2 0 0 4 49 1 0 2 0 0 5 27 2 0 2 0 0 6 31 2 0 2 0 0 14 7 1 0 2 0 0 7 17 1 0 2 0 0 7 38 1 0 2 0 0 8 20 1 0 2 0 0 8 21 1 0 2 0 0 8 43 1 0 2 0 0 9 26 1 0 2 0 0 9 28 2 0 2 0 0 10 29 1 0 2 0 0 10 32 1 0 2 0 0 10 48 1 0 2 0 0 11 29 2 0 2 0 0 11 30 1 0 2 0 0 12 31 1 0 2 0 0 12 32 2 0 2 0 0 13 32 1 0 2 0 0 13 50 1 0 2 0 0 13 51 1 0 2 0 0 14 15 1 0 2 0 0 14 19 1 0 2 0 0 14 33 1 0 2 0 0 15 16 1 0 2 0 0 15 34 1 0 2 0 0 15 35 1 0 2 0 0 16 27 1 0 2 0 0 16 36 1 0 2 0 0 16 37 1 0 2 0 0 17 18 1 0 2 0 0 18 22 2 0 2 0 0 18 23 1 0 2 0 0 20 24 2 0 2 0 0 20 25 1 0 2 0 0 21 26 1 0 2 0 0 21 39 1 0 2 0 0 21 40 1 0 2 0 0 22 24 1 0 2 0 0 22 41 1 0 2 0 0 23 25 2 0 2 0 0 23 42 1 0 2 0 0 24 44 1 0 2 0 0 25 45 1 0 2 0 0 26 30 2 0 2 0 0 28 29 1 0 2 0 0 28 31 1 0 2 0 0 30 46 1 0 2 0 0 M END > FOLIC ACID > 33 $$$$ edesign 40 41 0 0 0 0 0 0 0 0999 V2000 -0.0178 1.4608 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0427 -1.9906 1.4335 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 3.4603 -0.0735 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0228 -0.5218 1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2408 2.2105 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2309 2.1394 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6588 2.4752 -1.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3059 -2.4168 2.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3211 -2.4295 1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2380 3.6251 -2.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4677 1.5708 -2.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4196 1.4249 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6214 3.8678 -3.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8512 1.8136 -3.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6197 2.1129 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 2.9609 -4.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3741 4.1424 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5904 3.4974 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8878 -0.3767 -0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8920 -0.3525 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8671 -0.1733 1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9126 -0.1491 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1025 3.1582 0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0133 1.6290 0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4835 -2.0433 3.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3303 -3.5056 2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2663 -2.0178 3.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3577 -3.5187 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0126 -2.0552 1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6051 -2.0402 0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6094 4.3336 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 0.6747 -1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4057 0.3476 0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 4.7659 -3.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4834 1.1072 -3.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5583 1.5849 0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7252 3.1504 -5.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3467 5.2193 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5099 4.0640 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 13 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 12 15 2 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 17 2 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 19 2 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > TRIPELENNAMINE > DISCONTINUED > 34 $$$$ edesign 45 47 0 0 0 0 0 0 0 0 0 0.2525 1.4165 0.5100 O 0 0 0 0 0 0 0 0 0 2.4563 1.3782 0.6692 O 0 0 0 0 0 0 0 0 0 2.8461 3.9234 1.0773 O 0 0 0 0 0 0 0 0 0 -1.4378 -2.3755 0.8621 N 0 3 0 0 0 0 0 0 0 -1.1550 -1.9305 -0.5284 C 0 0 0 0 0 0 0 0 0 -0.1353 -2.1915 1.5558 C 0 0 0 0 0 0 0 0 0 0.2387 -2.5226 -0.8408 C 0 0 0 0 0 0 0 0 0 0.9125 -2.6950 0.5365 C 0 0 0 0 0 0 0 0 0 -1.0194 -0.3997 -0.4981 C 0 0 0 0 0 0 0 0 0 0.0744 -0.6796 1.7376 C 0 0 0 0 0 0 0 0 0 0.1943 -0.0263 0.3578 C 0 0 0 0 0 0 0 0 0 -2.4736 -1.5328 1.4744 C 0 0 0 0 0 0 0 0 0 -1.8391 -3.7885 0.8816 C 0 0 0 0 0 0 0 0 0 1.4378 2.0282 0.6604 C 0 0 0 0 0 0 0 0 0 1.4982 3.5257 0.8184 C 0 0 0 0 0 0 0 0 0 1.0146 4.1843 -0.4479 C 0 0 0 0 0 0 0 0 0 -0.2762 4.6734 -0.5231 C 0 0 0 0 0 0 0 0 0 1.8635 4.3044 -1.5322 C 0 0 0 0 0 0 0 0 0 -0.7198 5.2775 -1.6846 C 0 0 0 0 0 0 0 0 0 1.4198 4.9085 -2.6937 C 0 0 0 0 0 0 0 0 0 0.1274 5.3929 -2.7708 C 0 0 0 0 0 0 0 0 0 -1.9144 -2.2702 -1.2327 H 0 0 0 0 0 0 0 0 0 -0.0890 -2.7374 2.4981 H 0 0 0 0 0 0 0 0 0 0.1382 -3.4877 -1.3373 H 0 0 0 0 0 0 0 0 0 0.8130 -1.8341 -1.4606 H 0 0 0 0 0 0 0 0 0 1.8182 -2.0912 0.5938 H 0 0 0 0 0 0 0 0 0 1.1434 -3.7448 0.7170 H 0 0 0 0 0 0 0 0 0 -0.8799 -0.0254 -1.5123 H 0 0 0 0 0 0 0 0 0 -1.9193 0.0381 -0.0661 H 0 0 0 0 0 0 0 0 0 -0.7763 -0.2545 2.2702 H 0 0 0 0 0 0 0 0 0 0.9879 -0.5035 2.3056 H 0 0 0 0 0 0 0 0 0 1.1038 -0.3764 -0.1304 H 0 0 0 0 0 0 0 0 0 -3.4055 -1.6419 0.9198 H 0 0 0 0 0 0 0 0 0 -2.6281 -1.8407 2.5086 H 0 0 0 0 0 0 0 0 0 -2.1557 -0.4905 1.4493 H 0 0 0 0 0 0 0 0 0 -1.0354 -4.4002 0.4718 H 0 0 0 0 0 0 0 0 0 -2.0416 -4.0946 1.9079 H 0 0 0 0 0 0 0 0 0 -2.7383 -3.9191 0.2794 H 0 0 0 0 0 0 0 0 0 0.8636 3.8291 1.6510 H 0 0 0 0 0 0 0 0 0 3.3727 3.6367 0.3186 H 0 0 0 0 0 0 0 0 0 -0.9381 4.5833 0.3256 H 0 0 0 0 0 0 0 0 0 2.8734 3.9265 -1.4718 H 0 0 0 0 0 0 0 0 0 -1.7285 5.6590 -1.7436 H 0 0 0 0 0 0 0 0 0 2.0832 5.0026 -3.5408 H 0 0 0 0 0 0 0 0 0 -0.2193 5.8645 -3.6783 H 0 0 0 0 0 0 0 0 0 11 1 1 0 2 0 0 1 14 1 0 2 0 0 2 14 2 0 2 0 0 15 3 1 0 2 0 0 3 40 1 0 2 0 0 4 5 1 0 2 0 0 4 6 1 0 2 0 0 4 12 1 0 2 0 0 4 13 1 0 2 0 0 5 7 1 0 2 0 0 5 9 1 0 2 0 0 5 22 1 0 2 0 0 6 8 1 0 2 0 0 6 10 1 0 2 0 0 6 23 1 0 2 0 0 7 8 1 0 2 0 0 7 24 1 0 2 0 0 7 25 1 0 2 0 0 8 26 1 0 2 0 0 8 27 1 0 2 0 0 9 11 1 0 2 0 0 9 28 1 0 2 0 0 9 29 1 0 2 0 0 10 11 1 0 2 0 0 10 30 1 0 2 0 0 10 31 1 0 2 0 0 11 32 1 0 2 0 0 12 33 1 0 2 0 0 12 34 1 0 2 0 0 12 35 1 0 2 0 0 13 36 1 0 2 0 0 13 37 1 0 2 0 0 13 38 1 0 2 0 0 14 15 1 0 2 0 0 15 16 1 0 2 0 0 15 39 1 0 2 0 0 16 17 2 0 2 0 0 16 18 1 0 2 0 0 17 19 1 0 2 0 0 17 41 1 0 2 0 0 18 20 2 0 2 0 0 18 42 1 0 2 0 0 19 21 2 0 2 0 0 19 43 1 0 2 0 0 20 21 1 0 2 0 0 20 44 1 0 2 0 0 21 45 1 0 2 0 0 M END > HOMATROPINE > 35 $$$$ -ISIS- 02210509232D 80 87 0 0 0 0 0 0 0 0999 -0.1964 1.4840 0.1762 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0270 0.0377 0.1916 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0847 2.1063 -0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0212 1.1559 0.5351 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3448 -0.1906 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0890 -0.4604 -0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -0.9956 0.0048 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1497 0.8400 -1.1964 N 0 0 2 0 0 0 0 0 0 0 0 0 2.5741 4.7745 5.5503 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0244 6.4017 7.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1494 1.8829 -0.9329 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0735 4.6161 5.8032 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1247 6.1784 5.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2798 1.4477 1.9473 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4776 3.2267 5.5520 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7910 3.0158 3.7907 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8574 6.8968 6.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5879 2.7025 2.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5049 5.0000 7.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2640 4.4216 4.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3992 7.3982 8.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5626 8.4903 8.1124 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2838 2.9618 4.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6082 8.2115 7.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5805 -1.3857 1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9300 -1.2194 -1.3125 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.8946 1.4279 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8852 -1.2750 0.4473 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7019 3.5795 1.5007 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2828 1.5159 -1.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3281 1.1834 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0834 6.8498 5.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9234 3.1558 5.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5097 -2.0291 2.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9922 3.1081 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 2.9947 -1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8047 8.1617 5.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5327 8.8721 6.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2002 -1.2712 3.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2412 -3.3784 2.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7410 -3.9685 2.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1825 -1.8613 3.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4551 -3.2093 3.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6096 5.2598 5.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0368 4.0907 6.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5447 -1.8714 -0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5901 2.0998 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2538 2.2874 4.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 0.7378 2.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5914 4.9616 7.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0593 4.3114 7.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1861 4.4484 3.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 5.1411 3.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2357 7.3649 8.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6452 9.3330 8.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8135 3.7144 3.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6743 1.9734 3.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9533 -0.4943 1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3997 -2.0898 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1130 1.6439 2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1820 1.4407 -2.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2222 1.0642 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7769 2.1741 -0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0163 0.4422 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1223 0.9535 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4686 6.3642 4.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1278 3.4384 6.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2728 2.1381 5.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4425 3.8383 5.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2756 3.0396 0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4523 4.0344 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1273 3.6401 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1381 3.2556 -0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0313 8.6575 5.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 9.8879 6.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0124 -0.2179 3.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7991 -3.9715 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9503 -5.0228 2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7374 -1.2691 4.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2225 -3.6704 4.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 11 1 0 0 0 0 1 27 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 14 1 0 0 0 0 4 31 1 0 0 0 0 4 5 1 0 0 0 0 5 28 2 0 0 0 0 6 7 1 0 0 0 0 6 26 2 0 0 0 0 6 8 1 0 0 0 0 7 25 1 0 0 0 0 7 46 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 9 20 1 0 0 0 0 9 13 1 0 0 0 0 9 45 1 0 0 0 0 9 12 1 0 0 0 0 10 19 1 0 0 0 0 10 21 2 0 0 0 0 10 17 1 0 0 0 0 11 35 1 0 0 0 0 11 47 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 12 44 1 0 0 0 0 13 17 2 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 14 49 1 0 0 0 0 15 23 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 16 48 1 0 0 0 0 17 24 1 0 0 0 0 18 29 2 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 24 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 38 2 0 0 0 0 25 34 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 27 60 1 0 0 0 0 30 36 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 37 2 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 34 39 2 0 0 0 0 34 40 1 0 0 0 0 35 36 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 37 38 1 0 0 0 0 37 74 1 0 0 0 0 38 75 1 0 0 0 0 39 42 1 0 0 0 0 39 76 1 0 0 0 0 40 41 2 0 0 0 0 40 77 1 0 0 0 0 41 43 1 0 0 0 0 41 78 1 0 0 0 0 42 43 2 0 0 0 0 42 79 1 0 0 0 0 43 80 1 0 0 0 0 M END > DIHYDROERGOTAMINE > 36 $$$$ -ISIS- 02210509232D 14 13 0 0 0 0 0 0 0 0999 -0.0225 1.8097 0.0120 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1070 0.0741 2.7340 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 -1.9204 -1.2084 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 -0.5109 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 -0.4975 -1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2987 2.0613 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 -0.3814 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6824 -0.4670 3.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2961 -2.1895 -2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 -1.6008 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7647 -0.1336 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 -0.2121 -2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7103 -0.0491 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 M END > DIMERCAPROL > 37 $$$$ -ISIS- 02210509232D 48 49 0 0 0 0 0 0 0 0 0 -6.7226 1.0058 7.6349 Cl 0 0 0 0 0 0 0 0 0 -0.0411 1.4886 0.0195 N 0 0 0 0 0 0 0 0 0 -3.8565 -1.4547 2.0358 N 0 0 0 0 0 0 0 0 0 -7.7765 -0.3542 2.8667 N 0 0 0 0 0 0 0 0 0 -2.0297 -1.7161 0.4309 C 0 0 0 0 0 0 0 0 0 -1.7721 -0.2096 0.3620 C 0 0 0 0 0 0 0 0 0 -3.5133 -1.9678 0.7072 C 0 0 0 0 0 0 0 0 0 -0.2884 0.0421 0.0857 C 0 0 0 0 0 0 0 0 0 -3.7945 -3.4707 0.6526 C 0 0 0 0 0 0 0 0 0 1.4168 1.6670 -0.0026 C 0 0 0 0 0 0 0 0 0 -0.5418 1.9432 -1.2846 C 0 0 0 0 0 0 0 0 0 -5.1623 -1.0859 2.3205 C 0 0 0 0 0 0 0 0 0 -5.5185 -0.5877 3.5962 C 0 0 0 0 0 0 0 0 0 1.9797 1.4407 1.4020 C 0 0 0 0 0 0 0 0 0 -0.6792 3.4670 -1.2751 C 0 0 0 0 0 0 0 0 0 -6.1602 -1.1924 1.3640 C 0 0 0 0 0 0 0 0 0 -6.8651 -0.2243 3.8375 C 0 0 0 0 0 0 0 0 0 -4.5677 -0.4495 4.6171 C 0 0 0 0 0 0 0 0 0 -7.4578 -0.8148 1.6792 C 0 0 0 0 0 0 0 0 0 -7.2225 0.2709 5.1032 C 0 0 0 0 0 0 0 0 0 -4.9490 0.0342 5.8321 C 0 0 0 0 0 0 0 0 0 -6.2740 0.3933 6.0737 C 0 0 0 0 0 0 0 0 0 -1.7538 -2.1757 -0.5182 H 0 0 0 0 0 0 0 0 0 -1.4321 -2.1506 1.2323 H 0 0 0 0 0 0 0 0 0 -2.3697 0.2249 -0.4394 H 0 0 0 0 0 0 0 0 0 -2.0480 0.2500 1.3111 H 0 0 0 0 0 0 0 0 0 -4.1147 -1.4580 -0.0456 H 0 0 0 0 0 0 0 0 0 -0.0126 -0.4175 -0.8634 H 0 0 0 0 0 0 0 0 0 0.3092 -0.3924 0.8870 H 0 0 0 0 0 0 0 0 0 -3.1701 -1.3730 2.7163 H 0 0 0 0 0 0 0 0 0 -4.8515 -3.6500 0.8495 H 0 0 0 0 0 0 0 0 0 -3.5392 -3.8524 -0.3359 H 0 0 0 0 0 0 0 0 0 -3.1932 -3.9804 1.4054 H 0 0 0 0 0 0 0 0 0 1.8604 0.9485 -0.6919 H 0 0 0 0 0 0 0 0 0 1.6541 2.6791 -0.3304 H 0 0 0 0 0 0 0 0 0 0.1577 1.6463 -2.0660 H 0 0 0 0 0 0 0 0 0 -1.5151 1.4919 -1.4776 H 0 0 0 0 0 0 0 0 0 1.8323 0.3995 1.6890 H 0 0 0 0 0 0 0 0 0 3.0448 1.6720 1.4082 H 0 0 0 0 0 0 0 0 0 1.4629 2.0892 2.1093 H 0 0 0 0 0 0 0 0 0 -1.0038 3.8086 -2.2580 H 0 0 0 0 0 0 0 0 0 -1.4154 3.7608 -0.5269 H 0 0 0 0 0 0 0 0 0 0.2837 3.9171 -1.0338 H 0 0 0 0 0 0 0 0 0 -5.9289 -1.5682 0.3783 H 0 0 0 0 0 0 0 0 0 -3.5384 -0.7252 4.4412 H 0 0 0 0 0 0 0 0 0 -8.2273 -0.9022 0.9264 H 0 0 0 0 0 0 0 0 0 -8.2449 0.5537 5.3057 H 0 0 0 0 0 0 0 0 0 -4.2158 0.1400 6.6180 H 0 0 0 0 0 0 0 0 0 1 22 1 0 2 0 0 2 8 1 0 2 0 0 2 10 1 0 2 0 0 2 11 1 0 2 0 0 3 7 1 0 2 0 0 3 12 1 0 2 0 0 3 30 1 0 2 0 0 4 17 2 0 2 0 0 4 19 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 23 1 0 2 0 0 5 24 1 0 2 0 0 6 8 1 0 2 0 0 6 25 1 0 2 0 0 6 26 1 0 2 0 0 7 9 1 0 2 0 0 7 27 1 0 2 0 0 8 28 1 0 2 0 0 8 29 1 0 2 0 0 9 31 1 0 2 0 0 9 32 1 0 2 0 0 9 33 1 0 2 0 0 10 14 1 0 2 0 0 10 34 1 0 2 0 0 10 35 1 0 2 0 0 11 15 1 0 2 0 0 11 36 1 0 2 0 0 11 37 1 0 2 0 0 12 13 2 0 2 0 0 12 16 1 0 2 0 0 13 17 1 0 2 0 0 13 18 1 0 2 0 0 14 38 1 0 2 0 0 14 39 1 0 2 0 0 14 40 1 0 2 0 0 15 41 1 0 2 0 0 15 42 1 0 2 0 0 15 43 1 0 2 0 0 16 19 2 0 2 0 0 16 44 1 0 2 0 0 17 20 1 0 2 0 0 18 21 2 0 2 0 0 18 45 1 0 2 0 0 19 46 1 0 2 0 0 20 22 2 0 2 0 0 20 47 1 0 2 0 0 21 22 1 0 2 0 0 21 48 1 0 2 0 0 M END > CHLOROQUINE > 38 $$$$ -ISIS- 02210509232D 30 31 0 0 0 0 0 0 0 0 0 1.9797 -1.4448 -0.0252 O 0 0 0 0 0 0 0 0 0 1.6084 3.0372 0.0034 O 0 0 0 0 0 0 0 0 0 -0.0179 1.4689 0.0101 N 0 0 0 0 0 0 0 0 0 2.1231 0.8441 -0.0137 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -0.6865 -0.5449 -1.2527 C 0 0 0 0 0 0 0 0 0 1.4801 -0.3402 -0.0139 C 0 0 0 0 0 0 0 0 0 -0.6558 -0.5501 1.2430 C 0 0 0 0 0 0 0 0 0 1.2658 1.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0.0326 -0.0183 -2.4962 C 0 0 0 0 0 0 0 0 0 -0.6274 0.1780 2.4177 C 0 0 0 0 0 0 0 0 0 -1.2926 -1.7764 1.2052 C 0 0 0 0 0 0 0 0 0 3.5809 0.9891 -0.0264 C 0 0 0 0 0 0 0 0 0 -1.2309 -0.3228 3.5561 C 0 0 0 0 0 0 0 0 0 -1.8961 -2.2773 2.3435 C 0 0 0 0 0 0 0 0 0 -1.8631 -1.5516 3.5196 C 0 0 0 0 0 0 0 0 0 -0.6503 -1.6342 -1.2461 H 0 0 0 0 0 0 0 0 0 -1.7256 -0.2159 -1.2673 H 0 0 0 0 0 0 0 0 0 -0.8035 2.0378 0.0171 H 0 0 0 0 0 0 0 0 0 -0.4579 -0.4035 -3.3901 H 0 0 0 0 0 0 0 0 0 -0.0035 1.0711 -2.5029 H 0 0 0 0 0 0 0 0 0 1.0717 -0.3472 -2.4817 H 0 0 0 0 0 0 0 0 0 -0.1335 1.1380 2.4462 H 0 0 0 0 0 0 0 0 0 -1.3189 -2.3431 0.2862 H 0 0 0 0 0 0 0 0 0 3.9329 1.0304 -1.0571 H 0 0 0 0 0 0 0 0 0 3.8591 1.9080 0.4897 H 0 0 0 0 0 0 0 0 0 4.0352 0.1368 0.4789 H 0 0 0 0 0 0 0 0 0 -1.2081 0.2457 4.4741 H 0 0 0 0 0 0 0 0 0 -2.3939 -3.2353 2.3139 H 0 0 0 0 0 0 0 0 0 -2.3343 -1.9431 4.4091 H 0 0 0 0 0 0 0 0 0 1 7 2 0 2 0 0 2 9 2 0 2 0 0 3 5 1 0 2 0 0 3 9 1 0 2 0 0 3 19 1 0 2 0 0 4 7 1 0 2 0 0 4 9 1 0 2 0 0 4 13 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 8 1 0 2 0 0 6 10 1 0 2 0 0 6 17 1 0 2 0 0 6 18 1 0 2 0 0 8 11 2 0 2 0 0 8 12 1 0 2 0 0 10 20 1 0 2 0 0 10 21 1 0 2 0 0 10 22 1 0 2 0 0 11 14 1 0 2 0 0 11 23 1 0 2 0 0 12 15 2 0 2 0 0 12 24 1 0 2 0 0 13 25 1 0 2 0 0 13 26 1 0 2 0 0 13 27 1 0 2 0 0 14 16 2 0 2 0 0 14 28 1 0 2 0 0 15 16 1 0 2 0 0 15 29 1 0 2 0 0 16 30 1 0 2 0 0 M END > MEPHENYTOIN > DISCONTINUED > 39 $$$$ -ISIS- 02210509232D 50 53 0 0 0 0 0 0 0 0999 -0.0183 1.4998 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2948 0.0373 -0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0806 2.2371 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3292 2.1767 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4424 1.5916 0.0061 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3334 -0.5674 -0.1694 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4013 1.3959 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3976 2.4172 0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9463 -0.6265 -1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5377 -0.3118 -1.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4138 0.7270 -0.9905 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2960 0.1959 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6497 3.6963 0.4868 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7401 1.7944 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -0.3315 0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9396 1.9307 1.7986 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 3.4411 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2955 -1.9210 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5783 4.4990 1.2866 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8527 6.0399 1.9854 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9884 3.8612 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0410 3.0802 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 5.1167 2.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1680 5.6124 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0197 4.9957 -0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0006 3.3141 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 1.5069 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0534 -1.6924 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5349 -0.4859 -2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8242 -1.2682 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3714 0.6979 -1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2609 -0.3111 0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9356 0.2857 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2162 4.0854 -0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8955 4.1043 0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5514 -2.5168 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2753 -2.3869 0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0318 -1.8637 1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3821 3.8629 1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 6.4054 2.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2145 4.8593 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0537 3.4554 -0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3357 4.3290 3.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5370 5.6402 3.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3598 6.1949 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7896 6.2625 1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8279 4.4132 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3981 4.3456 -1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4398 5.7890 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 8 1 0 0 0 0 2 11 2 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 27 1 0 0 0 0 5 8 2 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 28 1 0 0 0 0 7 19 1 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 9 17 2 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 20 1 0 0 0 0 14 35 1 0 0 0 0 15 23 2 0 0 0 0 18 22 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 40 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > METHYLERGONOVINE > 40 $$$$ edesign 41 42 0 0 0 0 0 0 0 0999 V2000 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8124 2.3929 -4.6354 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1869 5.4172 4.7770 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.2549 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6125 1.3276 -5.3713 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8014 6.6896 5.5179 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8869 1.8859 -3.3100 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8523 5.7943 3.4484 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2009 3.0097 -4.7274 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1097 2.9584 4.8238 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 1.8905 -1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 1.8752 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7992 3.1481 -1.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8324 0.9825 2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 1.0017 -1.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7572 3.1248 2.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 2.6342 -3.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 2.5950 3.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5396 3.5226 -3.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 1.3386 3.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6093 1.3695 -3.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4761 3.4872 3.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1611 2.0714 -5.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9248 4.2838 5.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0909 3.8384 -1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 0.0058 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 0.0186 -1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0537 3.8180 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4109 4.5053 -3.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2546 0.6412 3.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3134 0.6748 -3.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3351 4.4631 3.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0864 3.8917 -5.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7384 2.3331 5.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8630 1.0503 -5.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1812 2.2011 -6.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9343 4.6613 5.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0195 4.2114 6.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5293 1.4128 -5.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4260 7.3742 5.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 6 1 0 0 0 0 2 8 2 0 0 0 0 2 24 1 0 0 0 0 3 7 1 0 0 0 0 3 9 2 0 0 0 0 3 25 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 10 18 1 0 0 0 0 10 24 1 0 0 0 0 10 34 1 0 0 0 0 11 19 1 0 0 0 0 11 25 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 14 26 1 0 0 0 0 15 21 1 0 0 0 0 15 27 1 0 0 0 0 16 22 2 0 0 0 0 16 28 1 0 0 0 0 17 23 2 0 0 0 0 17 29 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > SULFOXONE > DISCONTINUED > 41 $$$$ -ISIS- 02210509232D 20 20 0 0 0 0 0 0 0 0999 -0.0162 1.3431 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 1.8336 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4559 -0.4153 -0.0141 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2164 0.7970 -0.0148 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7586 -1.2263 -1.2756 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6791 3.0069 0.0022 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1354 2.1205 0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0696 -0.8262 0.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9397 -2.3972 -1.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 -2.2912 -2.5083 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2330 -1.6350 -1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6884 -1.0036 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5486 -0.6199 -2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8369 3.0402 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8548 -0.2619 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 -2.9044 -0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4796 -2.5316 -2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8563 -0.7471 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4230 -2.3136 -0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > ASCORBIC ACID > 42 $$$$ -ISIS- 02210509232D 32 33 0 0 0 0 0 0 0 0 0 -0.0230 1.8412 0.0122 S 0 0 0 0 0 0 0 0 0 1.4901 0.5347 -4.1645 O 0 0 0 0 0 0 0 0 0 -7.4034 -0.8425 0.0502 O 0 0 0 0 0 0 0 0 0 -6.0623 -1.6153 -1.5270 O 0 0 0 0 0 0 0 0 0 0.9286 -0.4572 -2.2272 N 0 0 0 0 0 0 0 0 0 2.3882 1.2501 -2.2322 N 0 0 0 0 0 0 0 0 0 1.2845 -0.2872 -0.8096 C 0 0 0 0 0 0 0 0 0 2.2800 0.8768 -0.8130 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.8039 2.1024 -0.0039 C 0 0 0 0 0 0 0 0 0 -1.2318 -0.5663 -0.7067 C 0 0 0 0 0 0 0 0 0 -2.4837 -0.2329 0.1074 C 0 0 0 0 0 0 0 0 0 1.5950 0.4485 -2.9562 C 0 0 0 0 0 0 0 0 0 -3.7176 -0.7951 -0.6013 C 0 0 0 0 0 0 0 0 0 -4.9694 -0.4618 0.2128 C 0 0 0 0 0 0 0 0 0 -6.1848 -1.0156 -0.4853 C 0 0 0 0 0 0 0 0 0 1.7661 -1.1902 -0.4343 H 0 0 0 0 0 0 0 0 0 3.2479 0.5423 -0.4397 H 0 0 0 0 0 0 0 0 0 0.0842 -0.3999 1.0143 H 0 0 0 0 0 0 0 0 0 2.0620 3.0313 -0.5124 H 0 0 0 0 0 0 0 0 0 2.2105 2.0857 1.0073 H 0 0 0 0 0 0 0 0 0 -1.3148 -0.1224 -1.6988 H 0 0 0 0 0 0 0 0 0 -1.1362 -1.6481 -0.7995 H 0 0 0 0 0 0 0 0 0 0.3113 -1.1183 -2.5776 H 0 0 0 0 0 0 0 0 0 2.9436 1.9621 -2.5865 H 0 0 0 0 0 0 0 0 0 -2.4007 -0.6768 1.0995 H 0 0 0 0 0 0 0 0 0 -2.5793 0.8489 0.2002 H 0 0 0 0 0 0 0 0 0 -3.8005 -0.3513 -1.5934 H 0 0 0 0 0 0 0 0 0 -3.6219 -1.8770 -0.6941 H 0 0 0 0 0 0 0 0 0 -4.8865 -0.9056 1.2049 H 0 0 0 0 0 0 0 0 0 -5.0651 0.6200 0.3055 H 0 0 0 0 0 0 0 0 0 -8.1833 -1.1979 -0.3977 H 0 0 0 0 0 0 0 0 0 1 9 1 0 2 0 0 1 10 1 0 2 0 0 2 13 2 0 2 0 0 3 16 1 0 2 0 0 3 32 1 0 2 0 0 4 16 2 0 2 0 0 7 5 1 0 2 0 0 5 13 1 0 2 0 0 5 24 1 0 2 0 0 8 6 1 0 2 0 0 6 13 1 0 2 0 0 6 25 1 0 2 0 0 7 8 1 0 2 0 0 7 9 1 0 2 0 0 7 17 1 0 2 0 0 8 10 1 0 2 0 0 8 18 1 0 2 0 0 9 11 1 0 2 0 0 9 19 1 0 2 0 0 10 20 1 0 2 0 0 10 21 1 0 2 0 0 11 12 1 0 2 0 0 11 22 1 0 2 0 0 11 23 1 0 2 0 0 12 14 1 0 2 0 0 12 26 1 0 2 0 0 12 27 1 0 2 0 0 14 15 1 0 2 0 0 14 28 1 0 2 0 0 14 29 1 0 2 0 0 15 16 1 0 2 0 0 15 30 1 0 2 0 0 15 31 1 0 2 0 0 M END > BIOTIN > 43 $$$$ edesign 65 69 0 0 0 0 0 0 0 0999 -1.8779 2.2480 -0.8746 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5724 1.2602 -1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5047 2.5121 -1.2656 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0648 0.6226 -2.3789 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9377 0.9555 -1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4169 2.7151 -2.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0265 3.7400 -0.5328 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4122 1.3428 -0.8282 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7484 -0.0135 -1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6134 1.5786 -0.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5352 3.4103 -3.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5495 2.3207 -3.3634 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 4.4048 -1.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 3.1449 0.7655 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0006 4.7755 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4242 0.2262 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3963 1.9268 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9566 0.0470 -0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8316 1.0350 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 3.6298 -5.2186 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4877 4.2294 1.3985 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2428 5.9035 0.6014 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5490 5.3783 1.7997 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1877 3.6802 2.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6616 6.5169 -0.3193 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5978 4.7941 3.0624 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3822 6.5180 2.3934 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0802 4.7661 3.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3275 7.0220 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 5.9889 3.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5065 7.6539 2.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2375 6.5328 4.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5110 8.1995 4.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3939 7.6984 5.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4313 8.2222 6.1314 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2211 4.5887 0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1552 2.8254 1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9639 0.9589 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5063 -0.6940 -2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4405 2.8062 -3.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7170 4.3844 -3.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 4.9612 -2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6959 5.0868 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7904 3.6399 -1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5073 5.1705 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7271 4.3265 0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0296 -0.2515 -0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2372 -0.5125 0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0762 0.6473 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5874 1.2041 1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3277 2.2358 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8227 -0.5799 -1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5887 1.3349 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9588 6.6500 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 3.3725 3.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 2.8213 2.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1271 6.8663 -1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5091 4.4075 4.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8781 5.0210 2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 7.6660 0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1410 7.5867 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7366 6.1725 0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1735 8.0570 2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8743 6.1163 5.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1481 9.0256 4.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 38 1 0 0 0 0 9 18 1 0 0 0 0 9 39 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 14 37 1 0 0 0 0 15 22 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 22 54 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 32 2 0 0 0 0 31 33 2 0 0 0 0 31 63 1 0 0 0 0 32 34 1 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 34 35 2 0 0 0 0 M END > MOMETASONE FUROATE > 44 $$$$ edesign 15 15 0 0 0 0 0 0 0 0999 V2000 -0.0180 1.4742 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0263 2.0962 0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1722 -2.0464 0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 2.1321 0.0193 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1899 -0.7299 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2169 -0.6993 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0424 -2.7281 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1808 -2.0828 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0276 1.6358 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2074 3.1020 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1349 -0.2073 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1581 -0.1697 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0735 -3.8077 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0982 -2.6525 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 M END > NIACINAMIDE > 45 $$$$ edesign 23 23 0 0 0 0 0 0 0 0999 V2000 -0.0164 1.3549 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3745 0.2454 2.9284 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0789 -4.3069 2.0756 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0171 -2.0192 -1.2096 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0231 -0.7159 1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 -2.1003 1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 -0.7012 -1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0264 0.0010 2.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0635 -2.9165 2.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0373 -2.7237 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0224 0.0562 -2.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4721 -0.6158 3.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5011 0.9497 2.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8240 -2.6932 2.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9557 -2.6696 2.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 -3.8024 -0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0553 0.2251 -2.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4799 1.0149 -2.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4921 -0.5237 -3.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9055 1.6470 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3316 0.7043 3.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0931 -4.7922 2.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 21 1 0 0 0 0 2 9 1 0 0 0 0 2 22 1 0 0 0 0 3 10 1 0 0 0 0 3 23 1 0 0 0 0 4 8 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > PYRIDOXINE > 46 $$$$ edesign 35 36 0 0 0 0 0 0 0 0999 -0.0550 1.7523 0.1022 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 -2.2524 1.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1482 0.8526 0.2961 N 0 3 0 0 0 0 0 0 0 0 0 0 4.9987 3.8778 1.7227 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3182 3.8404 -0.5578 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.1060 2.8660 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 -0.2091 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5996 0.6799 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0279 -0.0280 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0836 -1.0457 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2621 2.0312 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6518 2.0627 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9551 -1.5915 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5441 -1.2875 1.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4079 2.6869 1.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7406 2.6519 -0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4407 4.4333 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1043 5.7845 0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8377 0.1059 1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 0.1479 -0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9203 -0.6742 -0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7229 -1.9809 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1718 3.0085 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1223 -1.8156 1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2633 -2.3208 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -1.6379 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9048 -0.3522 2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7073 -1.6590 2.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6451 2.1751 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0491 2.5684 3.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5142 1.2369 2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 -2.3754 2.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1758 5.6555 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9321 6.3231 -0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6849 6.3522 1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 2 32 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 12 2 0 0 0 0 4 15 2 0 0 0 0 4 17 1 0 0 0 0 5 16 1 0 0 0 0 5 17 2 0 0 0 0 6 15 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M CHG 1 3 1 M END 18 35 1 0 2 0 0 M CHG 1 3 1 > THIAMINE > 47 $$$$ -ISIS- 02210509232D 81 82 0 0 0 0 0 0 0 0 0 -0.0172 1.4154 0.0098 O 0 0 0 0 0 0 0 0 0 4.9961 3.6616 -0.1042 O 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -1.4325 -0.5357 0.0211 C 0 0 0 0 0 0 0 0 0 0.7502 -0.5002 1.2467 C 0 0 0 0 0 0 0 0 0 -2.1423 -0.1343 -1.2735 C 0 0 0 0 0 0 0 0 0 -4.2867 -0.2646 -2.5490 C 0 0 0 0 0 0 0 0 0 -3.5769 -0.6660 -1.2544 C 0 0 0 0 0 0 0 0 0 2.2334 -0.1689 1.0441 C 0 0 0 0 0 0 0 0 0 -5.6780 -0.9003 -2.5860 C 0 0 0 0 0 0 0 0 0 0.7150 -0.4995 -1.2578 C 0 0 0 0 0 0 0 0 0 2.3450 1.2264 0.4768 C 0 0 0 0 0 0 0 0 0 -6.3392 -0.6024 -3.9332 C 0 0 0 0 0 0 0 0 0 1.2438 1.9106 0.0004 C 0 0 0 0 0 0 0 0 0 -7.7304 -1.2380 -3.9701 C 0 0 0 0 0 0 0 0 0 -8.3916 -0.9401 -5.3173 C 0 0 0 0 0 0 0 0 0 -4.4202 1.2585 -2.6064 C 0 0 0 0 0 0 0 0 0 -9.7290 -1.6783 -5.4034 C 0 0 0 0 0 0 0 0 0 3.5996 1.8146 0.4425 C 0 0 0 0 0 0 0 0 0 1.4148 3.1934 -0.5246 C 0 0 0 0 0 0 0 0 0 -10.3312 -1.4819 -6.7961 C 0 0 0 0 0 0 0 0 0 2.6619 3.7767 -0.5622 C 0 0 0 0 0 0 0 0 0 -8.6310 0.5656 -5.4461 C 0 0 0 0 0 0 0 0 0 3.7633 3.0886 -0.0746 C 0 0 0 0 0 0 0 0 0 -11.6686 -2.2201 -6.8821 C 0 0 0 0 0 0 0 0 0 -12.2709 -2.0237 -8.2748 C 0 0 0 0 0 0 0 0 0 4.7935 1.0626 0.9719 C 0 0 0 0 0 0 0 0 0 0.2227 3.9469 -1.0558 C 0 0 0 0 0 0 0 0 0 2.8298 5.1615 -1.1326 C 0 0 0 0 0 0 0 0 0 -11.3722 -2.6911 -9.3179 C 0 0 0 0 0 0 0 0 0 -13.6634 -2.6557 -8.3220 C 0 0 0 0 0 0 0 0 0 -1.4162 -1.6224 0.1047 H 0 0 0 0 0 0 0 0 0 -1.9650 -0.1137 0.8733 H 0 0 0 0 0 0 0 0 0 0.3737 0.0089 2.1339 H 0 0 0 0 0 0 0 0 0 0.6213 -1.5774 1.3527 H 0 0 0 0 0 0 0 0 0 -2.1586 0.9523 -1.3571 H 0 0 0 0 0 0 0 0 0 -1.6098 -0.5564 -2.1258 H 0 0 0 0 0 0 0 0 0 -3.7062 -0.6109 -3.4041 H 0 0 0 0 0 0 0 0 0 -3.5606 -1.7526 -1.1709 H 0 0 0 0 0 0 0 0 0 -4.1095 -0.2440 -0.4022 H 0 0 0 0 0 0 0 0 0 2.7528 -0.2171 2.0012 H 0 0 0 0 0 0 0 0 0 2.6759 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17 1 0 2 0 0 7 38 1 0 2 0 0 8 39 1 0 2 0 0 8 40 1 0 2 0 0 9 12 1 0 2 0 0 9 41 1 0 2 0 0 9 42 1 0 2 0 0 10 13 1 0 2 0 0 10 43 1 0 2 0 0 10 44 1 0 2 0 0 11 45 1 0 2 0 0 11 46 1 0 2 0 0 11 47 1 0 2 0 0 12 14 2 0 2 0 0 12 19 1 0 2 0 0 13 15 1 0 2 0 0 13 48 1 0 2 0 0 13 49 1 0 2 0 0 14 20 1 0 2 0 0 15 16 1 0 2 0 0 15 50 1 0 2 0 0 15 51 1 0 2 0 0 16 18 1 0 2 0 0 16 23 1 0 2 0 0 16 52 1 0 2 0 0 17 53 1 0 2 0 0 17 54 1 0 2 0 0 17 55 1 0 2 0 0 18 21 1 0 2 0 0 18 56 1 0 2 0 0 18 57 1 0 2 0 0 19 24 2 0 2 0 0 19 27 1 0 2 0 0 20 22 2 0 2 0 0 20 28 1 0 2 0 0 21 25 1 0 2 0 0 21 58 1 0 2 0 0 21 59 1 0 2 0 0 22 24 1 0 2 0 0 22 29 1 0 2 0 0 23 60 1 0 2 0 0 23 61 1 0 2 0 0 23 62 1 0 2 0 0 25 26 1 0 2 0 0 25 63 1 0 2 0 0 25 64 1 0 2 0 0 26 30 1 0 2 0 0 26 31 1 0 2 0 0 26 65 1 0 2 0 0 27 66 1 0 2 0 0 27 67 1 0 2 0 0 27 68 1 0 2 0 0 28 69 1 0 2 0 0 28 70 1 0 2 0 0 28 71 1 0 2 0 0 29 72 1 0 2 0 0 29 73 1 0 2 0 0 29 74 1 0 2 0 0 30 75 1 0 2 0 0 30 76 1 0 2 0 0 30 77 1 0 2 0 0 31 78 1 0 2 0 0 31 79 1 0 2 0 0 31 80 1 0 2 0 0 M END > ALPHA-TOCOPHEROL > 48 $$$$ edesign 38 39 0 0 0 0 0 0 0 0999 V2000 -0.0163 1.3545 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3035 -10.5899 -0.6098 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -4.2566 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2275 -4.9788 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 -2.7740 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2476 -6.4613 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9776 -4.9431 0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 -4.2923 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 -2.0820 1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1887 -7.1515 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0245 -2.0690 -1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3218 -7.1683 -1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0230 -0.7032 1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2047 -8.5303 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 -0.6902 -1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3431 -8.5471 -1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2851 -9.2313 -0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1652 -4.2087 1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4524 -5.0267 -1.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 -6.0229 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2502 -3.2124 -1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 -2.6253 2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9045 -6.6067 0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0277 -2.6021 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 -6.6367 -1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0242 -0.1666 2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9336 -9.0654 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0056 -0.1435 -2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3740 -9.0953 -1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9030 -4.9290 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 -3.5821 1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6095 -3.5837 0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -5.6517 -0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1293 -5.6532 -2.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1903 -4.3064 -1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9055 1.6465 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7191 -10.8812 0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 37 1 0 0 0 0 2 18 1 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 8 20 1 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 9 23 1 0 0 0 0 10 14 1 0 0 0 0 10 24 1 0 0 0 0 11 15 2 0 0 0 0 11 25 1 0 0 0 0 12 16 2 0 0 0 0 12 26 1 0 0 0 0 13 17 2 0 0 0 0 13 27 1 0 0 0 0 14 18 2 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > DIENESTROL > DISCONTINUED > 49 $$$$ -ISIS- 02210509232D 50 51 0 0 0 0 0 0 0 0 0 -4.4442 0.5072 0.0810 O 0 0 0 0 0 0 0 0 0 0.2963 0.7114 0.3597 N 0 0 0 0 0 0 0 0 0 -2.4817 0.4903 1.3839 C 0 0 0 0 0 0 0 0 0 -1.9249 -0.3079 0.2032 C 0 0 0 0 0 0 0 0 0 -0.4319 -0.5631 0.4189 C 0 0 0 0 0 0 0 0 0 -2.4016 -0.3438 2.6365 C 0 0 0 0 0 0 0 0 0 -1.6727 1.7486 1.5657 C 0 0 0 0 0 0 0 0 0 -3.9192 0.8521 1.1123 C 0 0 0 0 0 0 0 0 0 0.0886 -1.4991 -0.6737 C 0 0 0 0 0 0 0 0 0 -4.7015 1.6443 2.1279 C 0 0 0 0 0 0 0 0 0 -2.7461 0.2068 3.8567 C 0 0 0 0 0 0 0 0 0 -1.7238 2.7472 0.6111 C 0 0 0 0 0 0 0 0 0 -1.9890 -1.6612 2.5644 C 0 0 0 0 0 0 0 0 0 -0.8838 1.9068 2.6897 C 0 0 0 0 0 0 0 0 0 1.6707 0.4330 0.7972 C 0 0 0 0 0 0 0 0 0 0.3728 1.0883 -1.0581 C 0 0 0 0 0 0 0 0 0 -6.1228 1.8746 1.6103 C 0 0 0 0 0 0 0 0 0 -2.6726 -0.5582 5.0057 C 0 0 0 0 0 0 0 0 0 -0.9817 3.9014 0.7779 C 0 0 0 0 0 0 0 0 0 -1.9155 -2.4262 3.7134 C 0 0 0 0 0 0 0 0 0 -0.1417 3.0610 2.8565 C 0 0 0 0 0 0 0 0 0 -2.2550 -1.8740 4.9344 C 0 0 0 0 0 0 0 0 0 -0.1887 4.0573 1.8994 C 0 0 0 0 0 0 0 0 0 -2.4494 -1.2605 0.1291 H 0 0 0 0 0 0 0 0 0 -2.0675 0.2580 -0.7174 H 0 0 0 0 0 0 0 0 0 -0.2793 -1.0237 1.3950 H 0 0 0 0 0 0 0 0 0 -0.3874 -2.4745 -0.5736 H 0 0 0 0 0 0 0 0 0 -0.1443 -1.0799 -1.6526 H 0 0 0 0 0 0 0 0 0 1.1683 -1.6097 -0.5734 H 0 0 0 0 0 0 0 0 0 -4.7418 1.0921 3.0668 H 0 0 0 0 0 0 0 0 0 -4.2146 2.6056 2.2923 H 0 0 0 0 0 0 0 0 0 -3.0724 1.2349 3.9124 H 0 0 0 0 0 0 0 0 0 -2.3433 2.6254 -0.2651 H 0 0 0 0 0 0 0 0 0 -1.7244 -2.0928 1.6104 H 0 0 0 0 0 0 0 0 0 -0.8475 1.1286 3.4378 H 0 0 0 0 0 0 0 0 0 2.1220 -0.3027 0.1315 H 0 0 0 0 0 0 0 0 0 2.2540 1.3534 0.7704 H 0 0 0 0 0 0 0 0 0 1.6559 0.0418 1.8145 H 0 0 0 0 0 0 0 0 0 0.7935 2.0901 -1.1455 H 0 0 0 0 0 0 0 0 0 1.0087 0.3796 -1.5887 H 0 0 0 0 0 0 0 0 0 -0.6270 1.0750 -1.4921 H 0 0 0 0 0 0 0 0 0 -6.6886 2.4476 2.3448 H 0 0 0 0 0 0 0 0 0 -6.0825 2.4268 0.6714 H 0 0 0 0 0 0 0 0 0 -6.6097 0.9133 1.4458 H 0 0 0 0 0 0 0 0 0 -2.9411 -0.1278 5.9591 H 0 0 0 0 0 0 0 0 0 -1.0211 4.6813 0.0318 H 0 0 0 0 0 0 0 0 0 -1.5935 -3.4556 3.6571 H 0 0 0 0 0 0 0 0 0 0.4744 3.1847 3.7349 H 0 0 0 0 0 0 0 0 0 -2.1973 -2.4717 5.8321 H 0 0 0 0 0 0 0 0 0 0.3914 4.9590 2.0295 H 0 0 0 0 0 0 0 0 0 1 8 2 0 2 0 0 2 5 1 0 2 0 0 2 15 1 0 2 0 0 2 16 1 0 2 0 0 3 4 1 0 2 0 0 3 6 1 0 2 0 0 3 7 1 0 2 0 0 3 8 1 0 2 0 0 4 5 1 0 2 0 0 4 24 1 0 2 0 0 4 25 1 0 2 0 0 5 9 1 0 2 0 0 5 26 1 0 2 0 0 6 11 2 0 2 0 0 6 13 1 0 2 0 0 7 12 2 0 2 0 0 7 14 1 0 2 0 0 8 10 1 0 2 0 0 9 27 1 0 2 0 0 9 28 1 0 2 0 0 9 29 1 0 2 0 0 10 17 1 0 2 0 0 10 30 1 0 2 0 0 10 31 1 0 2 0 0 11 18 1 0 2 0 0 11 32 1 0 2 0 0 12 19 1 0 2 0 0 12 33 1 0 2 0 0 13 20 2 0 2 0 0 13 34 1 0 2 0 0 14 21 2 0 2 0 0 14 35 1 0 2 0 0 15 36 1 0 2 0 0 15 37 1 0 2 0 0 15 38 1 0 2 0 0 16 39 1 0 2 0 0 16 40 1 0 2 0 0 16 41 1 0 2 0 0 17 42 1 0 2 0 0 17 43 1 0 2 0 0 17 44 1 0 2 0 0 18 22 2 0 2 0 0 18 45 1 0 2 0 0 19 23 2 0 2 0 0 19 46 1 0 2 0 0 20 22 1 0 2 0 0 20 47 1 0 2 0 0 21 23 1 0 2 0 0 21 48 1 0 2 0 0 22 49 1 0 2 0 0 23 50 1 0 2 0 0 M END > METHADONE > 50 $$$$ edesign 21 21 0 0 0 0 0 0 0 0999 V2000 1.0757 3.7758 0.0115 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4633 -0.4730 -0.0341 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 1.3636 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3239 1.4401 -0.0124 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2905 -0.7788 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7794 -0.9408 1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 -0.6569 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0917 -1.7274 1.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1318 2.0648 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3852 0.0931 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0403 -0.2404 -0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1274 -1.7621 -0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0296 -1.4793 2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9425 0.0425 1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8656 1.8325 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 -1.7365 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8415 -1.1890 0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9286 -2.7107 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4399 -1.8428 2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1422 1.9609 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 M END > PROPYLTHIOURACIL > 51 $$$$ -ISIS- 02210509232D 54 55 0 0 0 0 0 0 0 0999 1.1635 0.6028 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7671 3.2989 -0.2891 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8344 -0.8325 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4922 1.0701 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7585 2.4534 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5319 2.8841 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 1.5334 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7218 -1.6456 0.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4493 -1.2386 0.0610 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6166 -4.2740 0.2369 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4327 3.7883 -0.7605 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7752 -2.6600 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5372 0.1911 0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 2.9168 0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2899 -2.8487 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0768 -4.3611 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2721 -4.9137 -1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2031 5.0668 -0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8357 6.1384 -1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1551 7.5073 -1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2075 -6.4304 -0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4854 -3.9254 1.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8009 0.6755 0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0672 2.0355 0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1939 8.5788 -1.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8379 1.2188 -0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1575 -0.5897 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 -3.2252 -0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4303 -3.0181 1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3425 -0.8652 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2982 3.9681 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6347 -2.4907 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7818 -2.2836 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5492 -3.7079 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3968 -5.3892 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0317 -4.6730 -1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 -4.5486 -1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 5.2909 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9752 5.0547 -1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2886 5.9144 -2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6079 6.1506 -0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2978 7.7313 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6171 7.4951 -1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 -6.8970 -1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5257 -6.6652 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2018 -6.8097 -0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0001 -4.5685 2.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1799 -2.8920 1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5673 -4.0055 1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6058 -0.0034 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0767 2.3960 0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6468 8.3548 -2.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9660 8.5910 -0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7089 9.5540 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 2 5 2 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 26 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 23 2 0 0 0 0 13 30 1 0 0 0 0 14 24 2 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 22 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 25 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 M END > DIBUCAINE > DISCONTINUED > 52 $$$$ edesign 27 28 0 0 0 0 0 0 0 0999 V2000 0.0803 -2.9648 2.6862 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 2.5967 1.5816 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0271 0.1818 -2.7032 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1324 -1.6271 5.1750 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0746 -4.5078 -0.0243 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2060 3.0730 2.5138 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 1.3552 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3696 -1.7952 4.1385 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0257 0.0405 2.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 -0.7045 1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3941 0.2699 2.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0279 -0.6678 3.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -2.0872 1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0636 1.4187 2.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 -0.6926 -1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3360 -0.4543 4.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0444 -2.7720 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3677 1.6300 2.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0179 -2.0747 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0039 0.6923 3.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5546 -0.5466 3.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5255 1.0005 2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0156 -2.6106 -2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0216 0.8585 4.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9055 1.6473 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 -1.5916 4.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 M END > HEXACHLOROPHENE > 53 $$$$ -ISIS- 02210509232D 14 13 0 0 0 0 0 0 0 0999 -0.0225 1.8097 0.0120 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1591 0.1034 -2.7264 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1131 -0.1139 1.1734 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 -0.4975 -1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 -0.5109 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2987 2.0613 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 -0.3814 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6120 -0.4274 -3.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5421 -0.4524 1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 -0.1202 -1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7330 -1.5874 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 -0.0874 2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6803 -1.5984 1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 M END > DIMERCAPROL > 54 $$$$ edesign 30 31 0 0 0 0 0 0 0 0999 V2000 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.2549 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 1.8620 -1.3139 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5987 3.5656 -2.7566 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9460 4.0867 -0.5999 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1097 2.9584 4.8238 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 1.8752 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8324 0.9825 2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7572 3.1248 2.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 2.5950 3.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 1.3386 3.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4761 3.4872 3.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1558 3.2007 -1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8467 4.8364 -3.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6379 5.7899 -2.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1742 5.3736 -0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 5.2430 -4.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 1.1845 -1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 0.0058 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0537 3.8180 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2546 0.6412 3.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3351 4.4631 3.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8321 6.8345 -2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 6.0913 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4395 5.2203 -4.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0060 6.2519 -4.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9676 4.5508 -5.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7384 2.3331 5.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9873 3.8360 5.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 4 14 1 0 0 0 0 4 19 1 0 0 0 0 5 14 1 0 0 0 0 5 15 2 0 0 0 0 6 14 2 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 10 13 2 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > SULFAMERAZINE > DISCONTINUED > 55 $$$$ edesign 33 34 0 0 0 0 0 0 0 0999 V2000 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.2549 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 1.8620 -1.3139 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5987 3.5655 -2.7564 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9460 4.0868 -0.5998 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1097 2.9584 4.8238 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 1.8752 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8324 0.9825 2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7572 3.1248 2.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1558 3.2006 -1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 2.5950 3.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 1.3386 3.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4761 3.4872 3.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8463 4.8365 -3.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 5.3736 -0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6371 5.7900 -2.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3493 5.2431 -4.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9329 6.3749 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 1.1845 -1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 0.0058 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0537 3.8180 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2546 0.6412 3.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3351 4.4631 3.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8309 6.8346 -2.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4391 5.2208 -4.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0053 6.2519 -4.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9675 4.5506 -5.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0938 6.7367 0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6203 7.2130 0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0979 5.8992 1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7384 2.3331 5.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9873 3.8360 5.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 4 11 1 0 0 0 0 4 20 1 0 0 0 0 5 11 1 0 0 0 0 5 15 2 0 0 0 0 6 11 2 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 14 2 0 0 0 0 10 22 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > SULFAMETHAZINE > DISCONTINUED > 56 $$$$ -ISIS- 02210509232D 32 32 0 0 0 0 0 0 0 0999 -0.0167 1.3814 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 2.0888 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2182 -0.6803 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 1.4170 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 0.0349 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1486 3.5957 0.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2418 -2.0400 -0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1654 -0.7015 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 4.0845 0.7749 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 4.1147 -1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2315 5.5835 -1.4179 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3348 6.0145 -2.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0573 6.0233 -3.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9305 7.4226 -2.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9087 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3049 1.9732 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3502 -0.4875 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2161 3.9429 0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2377 -2.3148 -0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 -0.8399 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0554 3.7553 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1859 3.7675 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 3.7419 -2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3153 5.8583 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9787 5.3249 -3.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7012 6.7129 -2.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0193 6.3431 -4.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 5.0201 -3.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9223 7.4163 -2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0071 7.7423 -3.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2866 8.1122 -2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 16 1 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > ISOPROTERENOL > 57 $$$$ -ISIS- 02210509232D 32 32 0 0 0 0 0 0 0 0999 -0.0167 1.3814 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 2.0888 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2182 -0.6803 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 1.4170 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 5.5637 1.4632 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 0.0349 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 4.1017 1.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1486 3.5957 0.0104 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1654 -0.7015 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2418 -2.0400 -0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1652 4.0919 -0.8627 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5224 5.9823 2.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0286 6.1482 3.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8199 7.3146 3.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9087 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3049 1.9733 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0153 5.9391 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3502 -0.4875 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4141 3.8266 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6827 3.6525 2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1744 3.9465 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 -0.8399 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2377 -2.3148 -0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0088 3.7593 -0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1407 5.2255 3.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2196 6.4588 4.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5291 5.1990 2.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4103 6.9050 2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2532 7.1964 2.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0108 7.6252 4.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 8.0714 2.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 16 1 0 0 0 0 2 4 2 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 11 1 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 12 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > ISOPROTERENOL > 58 $$$$ -ISIS- 02210509232D 24 25 0 0 0 0 0 0 0 0999 -0.0153 1.2783 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2161 1.8622 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2943 2.0752 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4720 1.1350 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3882 -0.4924 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2336 0.7974 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0061 0.6977 1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0218 0.7143 -1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1021 -0.1482 -1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0864 -0.1648 1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6324 -0.5903 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3923 2.8160 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3264 2.6989 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 2.7079 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5954 -1.0850 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5783 -1.0754 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8418 0.8587 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8589 0.8490 0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5791 1.0296 2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 1.0597 -2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5321 -0.4763 -2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5034 -0.5067 2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4764 -1.2641 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > TOLAZOLINE > DISCONTINUED > 59 $$$$ -ISIS- 02210509232D 42 43 0 0 0 0 0 0 0 0999 0.1519 1.6829 0.3201 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3628 0.4903 1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0921 -0.7195 0.7669 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4787 2.3384 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 2.6187 0.9675 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2183 4.0319 1.1210 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9468 1.9408 1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4838 1.2264 -0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2613 -1.7916 1.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8999 2.8715 1.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8429 0.6765 2.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.6561 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4864 1.6201 -0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1653 3.5649 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9482 4.9827 1.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7323 -1.6826 2.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7035 2.2213 -0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0335 -0.4275 3.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 4.2574 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9127 3.5409 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3961 1.6517 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7598 1.0500 1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3837 0.6493 -0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7447 2.0985 -1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2241 0.6061 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0287 -2.7662 1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4251 3.2104 2.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8174 2.3345 2.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 1.6693 2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9041 4.2161 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3230 0.5891 -0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0624 3.1801 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4333 4.3949 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7029 2.7730 -0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2833 5.8260 1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8120 4.4861 2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2907 5.3413 2.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8681 -2.5644 3.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4910 1.6599 -1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4077 -0.3123 4.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0720 5.2871 0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8637 4.0105 -0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 11 2 0 0 0 0 3 9 2 0 0 0 0 4 12 2 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 16 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 18 1 0 0 0 0 11 29 1 0 0 0 0 12 19 1 0 0 0 0 12 30 1 0 0 0 0 13 17 2 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > DOXYLAMINE > 60 $$$$ edesign 47 49 0 0 0 0 0 0 0 0999 V2000 2.7444 -11.2011 -0.4207 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3669 0.5762 -1.1225 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7579 0.6797 1.8208 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1606 -4.6417 -0.1213 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1809 -7.6875 -2.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3315 -0.2730 1.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0481 -1.1800 0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2367 1.6772 2.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8113 -0.0608 2.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 -2.4843 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7762 -3.3201 -0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0116 -0.7065 -0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6894 2.6446 2.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0692 0.8053 2.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7448 -2.8432 -1.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 -5.6631 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3605 -1.5408 -1.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2128 -6.9816 -0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7293 -7.9895 -1.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2246 -5.4251 -1.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -7.3036 0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 -9.2999 -1.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6478 -6.4681 -2.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6186 -8.5845 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1450 -9.5799 -0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5065 -0.8697 2.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2396 0.2728 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3203 1.1735 3.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0668 2.2318 3.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 -0.3115 3.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0401 -0.9766 1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4517 -2.8540 1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9973 3.4419 2.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1610 3.0742 1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5696 2.1070 1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3517 1.1436 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8695 1.6693 3.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8825 0.2201 3.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7367 -4.8433 0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 -3.4924 -2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3317 -1.1712 -2.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6271 -4.4325 -2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 -6.5402 0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8611 -10.0822 -2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4363 1.1141 -1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3816 -6.2713 -3.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3536 -8.8316 1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 12 1 0 0 0 0 2 45 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 4 39 1 0 0 0 0 5 19 2 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 15 40 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 42 1 0 0 0 0 21 24 2 0 0 0 0 21 43 1 0 0 0 0 22 25 2 0 0 0 0 22 44 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 M END > AMODIAQUINE > DISCONTINUED > 61 $$$$ -ISIS- 02210509232D 35 35 0 0 0 0 0 0 0 0999 0.0700 0.8351 1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 -0.1701 1.8431 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2623 -1.5731 4.1206 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8339 1.9440 0.9511 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 0.7395 0.3073 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5973 -0.7894 2.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -0.6875 1.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2166 -0.7563 3.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0195 -0.8521 4.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 -1.6162 5.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3854 3.1021 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1127 1.9911 1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4403 4.0282 1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2557 1.7379 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5072 -0.1892 2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8219 -1.7970 2.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8154 -1.6841 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4449 -0.0200 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2425 0.2512 3.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2092 -1.2017 3.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 -1.3721 4.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1411 0.1599 4.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7983 -0.6035 5.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -2.2151 6.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7452 -2.0622 5.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2524 3.6424 -0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2271 2.7638 -0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2378 2.9727 2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1248 1.2250 2.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 4.8899 0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3072 3.4879 1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1722 4.3665 1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1769 1.5523 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0196 0.8696 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3848 2.6115 0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 9 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 M END > DIETHYLCARBAMAZINE > DISCONTINUED > 62 $$$$ -ISIS- 02210509232D 39 39 0 0 0 0 0 0 0 0999 -0.2490 1.4049 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1247 0.0170 -0.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1616 -0.7841 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 2.0904 -1.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5706 2.0991 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2280 -0.3000 0.1610 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9959 -2.2815 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2603 -2.9241 0.1892 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4942 4.1494 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3161 3.4604 -0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4455 3.4690 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 1.3583 1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0913 1.3404 -2.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1560 -2.8167 -0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9704 -4.3532 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5941 -3.1002 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2683 -4.5673 1.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7076 -0.3685 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7217 -2.5906 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2120 -2.5785 0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5899 5.2207 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0523 3.9941 -1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0856 4.0099 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5043 1.2270 0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8224 1.9299 2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1993 0.3820 1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0464 1.1361 -1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 1.9430 -2.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6172 0.3997 -2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0943 -1.8106 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.5411 -1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9025 -4.9178 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3233 -4.6962 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2472 -3.0986 -1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6402 -4.0745 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9195 -2.3294 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3687 -3.9533 1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9396 -4.2836 2.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9964 -5.6177 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 10 2 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 M END > LIDOCAINE > 63 $$$$ -ISIS- 02210509232D 26 26 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 0.5839 -3.2729 3.5792 O 0 0 0 0 0 0 0 0 0 2.7342 -1.8637 4.5679 O 0 0 0 0 0 0 0 0 0 0.0077 -0.0109 -2.4469 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0.7309 -0.5033 1.2229 C 0 0 0 0 0 0 0 0 0 0.7182 -0.4975 -1.2568 C 0 0 0 0 0 0 0 0 0 0.3190 -1.6676 1.8440 C 0 0 0 0 0 0 0 0 0 1.8136 0.2011 1.7160 C 0 0 0 0 0 0 0 0 0 0.9881 -2.1280 2.9667 C 0 0 0 0 0 0 0 0 0 2.4855 -0.2527 2.8356 C 0 0 0 0 0 0 0 0 0 2.0743 -1.4159 3.4663 C 0 0 0 0 0 0 0 0 0 0.7427 -0.5171 -3.6137 C 0 0 0 0 0 0 0 0 0 -1.0205 -0.3814 0.0098 H 0 0 0 0 0 0 0 0 0 0.7330 -1.5874 -1.2628 H 0 0 0 0 0 0 0 0 0 1.7408 -0.1202 -1.2645 H 0 0 0 0 0 0 0 0 0 -0.5245 -2.2182 1.4545 H 0 0 0 0 0 0 0 0 0 2.1353 1.1077 1.2251 H 0 0 0 0 0 0 0 0 0 -0.8934 -0.4648 -2.4525 H 0 0 0 0 0 0 0 0 0 3.3312 0.2993 3.2186 H 0 0 0 0 0 0 0 0 0 0.9045 1.7168 0.0026 H 0 0 0 0 0 0 0 0 0 0.7572 -1.6067 -3.5893 H 0 0 0 0 0 0 0 0 0 0.2513 -0.1806 -4.5266 H 0 0 0 0 0 0 0 0 0 1.7650 -0.1396 -3.5910 H 0 0 0 0 0 0 0 0 0 1.0705 -3.9985 3.1645 H 0 0 0 0 0 0 0 0 0 3.4397 -2.4457 4.2537 H 0 0 0 0 0 0 0 0 0 5 1 1 0 2 0 0 1 21 1 0 2 0 0 2 10 1 0 2 0 0 2 25 1 0 2 0 0 3 12 1 0 2 0 0 3 26 1 0 2 0 0 4 7 1 0 2 0 0 4 13 1 0 2 0 0 4 19 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 14 1 0 2 0 0 6 8 2 0 2 0 0 6 9 1 0 2 0 0 7 15 1 0 2 0 0 7 16 1 0 2 0 0 8 10 1 0 2 0 0 8 17 1 0 2 0 0 9 11 2 0 2 0 0 9 18 1 0 2 0 0 10 12 2 0 2 0 0 11 12 1 0 2 0 0 11 20 1 0 2 0 0 13 22 1 0 2 0 0 13 23 1 0 2 0 0 13 24 1 0 2 0 0 M END > EPINEPHRINE > 64 $$$$ edesign 31 32 0 0 0 0 0 0 0 0999 V2000 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7461 4.2449 -0.8263 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.2549 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 1.8620 -1.3139 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1222 5.2924 -1.2985 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1104 2.9587 4.8232 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 1.8752 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1556 3.1991 -1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8681 3.7216 -2.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8178 5.1122 -2.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8324 0.9825 2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7573 3.1248 2.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5485 2.9819 -3.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 1.3386 3.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4765 3.4874 3.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3811 2.5951 3.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4456 6.1820 -3.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 1.1845 -1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 0.0058 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0536 3.8179 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5729 2.7461 -3.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5571 3.6060 -4.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0077 2.0585 -3.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2543 0.6410 3.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 4.4633 3.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 6.4970 -4.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3431 5.7866 -3.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7109 7.0363 -2.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7391 2.3335 5.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9882 3.8364 5.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 6 11 2 0 0 0 0 7 17 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 16 2 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > SULFISOXAZOLE > DISCONTINUED > 65 $$$$ -ISIS- 02210509232D 36 37 0 0 0 0 0 0 0 0999 -0.1029 2.5834 0.1323 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2027 2.5489 -2.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6718 2.4453 -1.4168 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6138 3.6969 -3.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5253 1.9475 -4.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8189 1.5408 -3.1261 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4899 3.2471 -4.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3456 0.9680 0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1146 3.3093 0.0333 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2225 2.9590 0.9227 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6304 0.5018 0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5865 0.1715 1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2219 5.1153 -2.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -1.5685 1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4057 -2.8488 1.9571 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9853 -0.7638 0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -1.0949 1.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2387 4.1012 -5.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9844 2.2324 -1.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9125 1.9873 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4187 2.2380 -2.7685 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 1.1280 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5879 0.5403 1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8617 5.4958 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3383 5.7368 -3.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8178 5.1394 -2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7528 -3.4084 2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 -3.1785 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9888 -1.1275 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9677 -1.7179 2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2081 4.3751 -4.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3850 3.5423 -6.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6646 5.0040 -5.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2442 2.9421 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7772 1.4172 -0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3874 1.4251 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 1 10 2 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 3 19 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 11 16 2 0 0 0 0 11 22 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 17 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > SULFISOXAZOLE ACETYL > 66 $$$$ edesign 19 19 0 0 0 0 0 0 0 0999 V2000 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.2549 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 1.8620 -1.3139 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1097 2.9584 4.8238 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 1.8752 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8324 0.9825 2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7572 3.1248 2.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 2.5950 3.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 1.3386 3.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4761 3.4872 3.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 0.0058 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0537 3.8180 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2546 0.6412 3.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3351 4.4631 3.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7685 2.2921 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5667 1.6926 -2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7384 2.3331 5.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9873 3.8360 5.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 M END > SULFANILAMIDE > 67 $$$$ edesign 28 27 0 0 0 0 0 0 0 0 0 -0.6450 0.7522 -0.2895 C 0 0 0 0 0 0 0 0 0 0.9454 -1.8236 2.1697 N 0 3 0 0 0 0 0 0 0 -0.4671 -0.5601 -0.0466 O 0 0 0 0 0 0 0 0 0 0.2983 1.4417 -0.6230 O 0 0 0 0 0 0 0 0 0 -1.8705 1.2999 -0.1680 N 0 0 0 0 0 0 0 0 0 0.9883 -2.3245 0.7894 C 0 0 0 0 0 0 0 0 0 0.8520 -1.1514 -0.1833 C 0 0 0 0 0 0 0 0 0 -0.3871 -1.2722 2.4493 C 0 0 0 0 0 0 0 0 0 1.2240 -2.9262 3.0996 C 0 0 0 0 0 0 0 0 0 1.9564 -0.7717 2.3406 C 0 0 0 0 0 0 0 0 0 1.0402 -1.6527 -1.6165 C 0 0 0 0 0 0 0 0 0 -2.6242 0.7487 0.0943 H 0 0 0 0 0 0 0 0 0 -1.9986 2.2454 -0.3430 H 0 0 0 0 0 0 0 0 0 1.9375 -2.8317 0.6163 H 0 0 0 0 0 0 0 0 0 0.1681 -3.0247 0.6313 H 0 0 0 0 0 0 0 0 0 1.6111 -0.4023 0.0423 H 0 0 0 0 0 0 0 0 0 -1.1468 -2.0119 2.1969 H 0 0 0 0 0 0 0 0 0 -0.4618 -1.0212 3.5074 H 0 0 0 0 0 0 0 0 0 -0.5415 -0.3741 1.8511 H 0 0 0 0 0 0 0 0 0 2.2127 -3.3354 2.8921 H 0 0 0 0 0 0 0 0 0 1.1921 -2.5546 4.1238 H 0 0 0 0 0 0 0 0 0 0.4738 -3.7068 2.9728 H 0 0 0 0 0 0 0 0 0 1.7497 0.0464 1.6506 H 0 0 0 0 0 0 0 0 0 1.9246 -0.4001 3.3648 H 0 0 0 0 0 0 0 0 0 2.9452 -1.1809 2.1331 H 0 0 0 0 0 0 0 0 0 0.2812 -2.4017 -1.8420 H 0 0 0 0 0 0 0 0 0 0.9431 -0.8169 -2.3094 H 0 0 0 0 0 0 0 0 0 2.0305 -2.0965 -1.7191 H 0 0 0 0 0 0 0 0 0 1 3 1 0 2 0 0 1 4 2 0 2 0 0 1 5 1 0 2 0 0 2 6 1 0 2 0 0 2 8 1 0 2 0 0 2 9 1 0 2 0 0 2 10 1 0 2 0 0 3 7 1 0 2 0 0 5 12 1 0 2 0 0 5 13 1 0 2 0 0 6 7 1 0 2 0 0 6 14 1 0 2 0 0 6 15 1 0 2 0 0 7 11 1 0 2 0 0 7 16 1 0 2 0 0 8 17 1 0 2 0 0 8 18 1 0 2 0 0 8 19 1 0 2 0 0 9 20 1 0 2 0 0 9 21 1 0 2 0 0 9 22 1 0 2 0 0 10 23 1 0 2 0 0 10 24 1 0 2 0 0 10 25 1 0 2 0 0 11 26 1 0 2 0 0 11 27 1 0 2 0 0 11 28 1 0 2 0 0 M END > BETHANECHOL > 68 $$$$ edesign 24 25 0 0 0 0 0 0 0 0999 V2000 3.5013 -0.4441 -0.0349 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1024 3.2878 0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3813 0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9447 -2.0091 -0.0177 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3315 1.4527 -0.0124 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9475 -0.9431 0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2277 -0.6579 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4147 0.1060 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1388 2.0723 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3971 -2.1304 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2959 2.0953 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9186 -3.1034 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5595 2.2515 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9368 -3.0658 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 2.2668 1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1818 3.0523 -0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0494 1.4981 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1695 -3.3803 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4906 -3.9638 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8202 -2.7805 -0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8537 2.4554 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3840 3.1927 0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3545 1.7007 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > CAFFEINE > 69 $$$$ -ISIS- 02210509232D 78 85 0 0 0 0 0 0 0 0 0 -0.0174 1.4316 0.0099 O 0 0 0 0 0 0 0 0 0 0.0146 -0.4787 1.3499 O 0 0 0 0 0 0 0 0 0 0.2854 -3.1480 -2.6814 O 0 0 0 0 0 0 0 0 0 3.2035 0.6648 -1.1463 O 0 0 0 0 0 0 0 0 0 3.9147 2.4342 0.6470 O 0 0 0 0 0 0 0 0 0 -0.8638 -1.5108 -1.7729 N 0 0 0 0 0 0 0 0 0 1.2425 -0.4093 -0.6597 N 0 0 0 0 0 0 0 0 0 1.8686 1.9696 1.3680 N 0 0 0 0 0 0 0 0 0 5.3328 4.0607 2.2168 N 0 0 0 0 0 0 0 0 0 4.3403 8.8375 5.6098 N 0 0 0 0 0 0 0 0 0 -1.2127 -0.5614 -0.7087 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -1.9786 0.5600 -1.4463 C 0 0 0 0 0 0 0 0 0 1.5101 -1.7340 -1.2308 C 0 0 0 0 0 0 0 0 0 -2.0282 -1.5590 -2.6772 C 0 0 0 0 0 0 0 0 0 -2.7773 -0.2217 -2.5168 C 0 0 0 0 0 0 0 0 0 1.3761 1.8009 -0.0014 C 0 0 0 0 0 0 0 0 0 0.2581 -2.1857 -1.9438 C 0 0 0 0 0 0 0 0 0 2.0855 0.6458 -0.6767 C 0 0 0 0 0 0 0 0 0 1.8559 -2.7206 -0.1137 C 0 0 0 0 0 0 0 0 0 1.5773 3.0904 -0.7999 C 0 0 0 0 0 0 0 0 0 3.6669 2.4612 2.9938 C 0 0 0 0 0 0 0 0 0 4.7210 5.1625 2.9296 C 0 0 0 0 0 0 0 0 0 3.1602 2.2877 1.5852 C 0 0 0 0 0 0 0 0 0 3.1479 -2.3051 0.5414 C 0 0 0 0 0 0 0 0 0 5.1584 2.8183 2.9699 C 0 0 0 0 0 0 0 0 0 3.4386 4.8202 3.6353 C 0 0 0 0 0 0 0 0 0 5.7365 5.8808 3.8255 C 0 0 0 0 0 0 0 0 0 2.9356 3.5977 3.6642 C 0 0 0 0 0 0 0 0 0 2.7442 5.9122 4.3445 C 0 0 0 0 0 0 0 0 0 5.0403 7.0160 4.5341 C 0 0 0 0 0 0 0 0 0 3.5991 6.9594 4.7519 C 0 0 0 0 0 0 0 0 0 6.7760 4.3321 2.1784 C 0 0 0 0 0 0 0 0 0 3.1289 -1.4444 1.6229 C 0 0 0 0 0 0 0 0 0 4.3516 -2.7891 0.0643 C 0 0 0 0 0 0 0 0 0 3.2000 8.1139 5.4311 C 0 0 0 0 0 0 0 0 0 5.4275 8.1689 5.0685 C 0 0 0 0 0 0 0 0 0 1.4162 6.0677 4.6650 C 0 0 0 0 0 0 0 0 0 1.8461 8.2391 5.7399 C 0 0 0 0 0 0 0 0 0 4.3140 -1.0632 2.2238 C 0 0 0 0 0 0 0 0 0 5.5368 -2.4079 0.6652 C 0 0 0 0 0 0 0 0 0 0.9992 7.2096 5.3461 C 0 0 0 0 0 0 0 0 0 5.5181 -1.5431 1.7434 C 0 0 0 0 0 0 0 0 0 -1.8724 -1.0432 0.0129 H 0 0 0 0 0 0 0 0 0 -2.6519 1.0807 -0.7654 H 0 0 0 0 0 0 0 0 0 -1.2850 1.2582 -1.9148 H 0 0 0 0 0 0 0 0 0 2.3366 -1.6713 -1.9387 H 0 0 0 0 0 0 0 0 0 -1.6942 -1.6771 -3.7081 H 0 0 0 0 0 0 0 0 0 -2.6808 -2.3868 -2.3999 H 0 0 0 0 0 0 0 0 0 -3.7972 -0.3976 -2.1749 H 0 0 0 0 0 0 0 0 0 -2.7823 0.3251 -3.4598 H 0 0 0 0 0 0 0 0 0 1.0572 -2.7241 0.6280 H 0 0 0 0 0 0 0 0 0 1.9664 -3.7205 -0.5333 H 0 0 0 0 0 0 0 0 0 0.8076 -0.1149 1.7669 H 0 0 0 0 0 0 0 0 0 1.2652 1.8524 2.1183 H 0 0 0 0 0 0 0 0 0 1.0205 3.9003 -0.3286 H 0 0 0 0 0 0 0 0 0 2.6375 3.3428 -0.8214 H 0 0 0 0 0 0 0 0 0 1.2173 2.9468 -1.8187 H 0 0 0 0 0 0 0 0 0 3.5162 1.5401 3.5568 H 0 0 0 0 0 0 0 0 0 4.4535 5.8942 2.1673 H 0 0 0 0 0 0 0 0 0 5.7183 2.0170 2.4877 H 0 0 0 0 0 0 0 0 0 5.5176 2.9557 3.9898 H 0 0 0 0 0 0 0 0 0 6.1351 5.1811 4.5600 H 0 0 0 0 0 0 0 0 0 6.5487 6.2747 3.2144 H 0 0 0 0 0 0 0 0 0 1.9989 3.4124 4.1687 H 0 0 0 0 0 0 0 0 0 7.1607 4.3968 3.1962 H 0 0 0 0 0 0 0 0 0 7.2833 3.5258 1.6488 H 0 0 0 0 0 0 0 0 0 6.9547 5.2751 1.6618 H 0 0 0 0 0 0 0 0 0 2.1882 -1.0695 1.9983 H 0 0 0 0 0 0 0 0 0 4.3661 -3.4653 -0.7777 H 0 0 0 0 0 0 0 0 0 6.4442 8.5329 5.0804 H 0 0 0 0 0 0 0 0 0 0.6993 5.3084 4.3897 H 0 0 0 0 0 0 0 0 0 4.3851 9.6993 6.0528 H 0 0 0 0 0 0 0 0 0 1.4694 9.1039 6.2659 H 0 0 0 0 0 0 0 0 0 4.2993 -0.3902 3.0683 H 0 0 0 0 0 0 0 0 0 6.4772 -2.7864 0.2926 H 0 0 0 0 0 0 0 0 0 -0.0504 7.3007 5.5834 H 0 0 0 0 0 0 0 0 0 6.4441 -1.2450 2.2126 H 0 0 0 0 0 0 0 0 0 1 12 1 0 2 0 0 1 17 1 0 2 0 0 12 2 1 0 2 0 0 2 54 1 0 2 0 0 3 18 2 0 2 0 0 4 19 2 0 2 0 0 5 24 2 0 2 0 0 6 11 1 0 2 0 0 6 15 1 0 2 0 0 6 18 1 0 2 0 0 7 12 1 0 2 0 0 7 14 1 0 2 0 0 7 19 1 0 2 0 0 17 8 1 0 2 0 0 8 24 1 0 2 0 0 8 55 1 0 2 0 0 9 23 1 0 2 0 0 9 26 1 0 2 0 0 9 33 1 0 2 0 0 10 36 1 0 2 0 0 10 37 1 0 2 0 0 10 73 1 0 2 0 0 11 12 1 0 2 0 0 11 13 1 0 2 0 0 11 44 1 0 2 0 0 13 16 1 0 2 0 0 13 45 1 0 2 0 0 13 46 1 0 2 0 0 14 18 1 0 2 0 0 14 20 1 0 2 0 0 14 47 1 0 2 0 0 15 16 1 0 2 0 0 15 48 1 0 2 0 0 15 49 1 0 2 0 0 16 50 1 0 2 0 0 16 51 1 0 2 0 0 17 19 1 0 2 0 0 17 21 1 0 2 0 0 20 25 1 0 2 0 0 20 52 1 0 2 0 0 20 53 1 0 2 0 0 21 56 1 0 2 0 0 21 57 1 0 2 0 0 21 58 1 0 2 0 0 22 24 1 0 2 0 0 22 26 1 0 2 0 0 22 29 1 0 2 0 0 22 59 1 0 2 0 0 23 27 1 0 2 0 0 23 28 1 0 2 0 0 23 60 1 0 2 0 0 25 34 2 0 2 0 0 25 35 1 0 2 0 0 26 61 1 0 2 0 0 26 62 1 0 2 0 0 27 29 2 0 2 0 0 27 30 1 0 2 0 0 28 31 1 0 2 0 0 28 63 1 0 2 0 0 28 64 1 0 2 0 0 29 65 1 0 2 0 0 30 32 2 0 2 0 0 30 38 1 0 2 0 0 31 32 1 0 2 0 0 31 37 2 0 2 0 0 32 36 1 0 2 0 0 33 66 1 0 2 0 0 33 67 1 0 2 0 0 33 68 1 0 2 0 0 34 40 1 0 2 0 0 34 69 1 0 2 0 0 35 41 2 0 2 0 0 35 70 1 0 2 0 0 36 39 2 0 2 0 0 37 71 1 0 2 0 0 38 42 2 0 2 0 0 38 72 1 0 2 0 0 39 42 1 0 2 0 0 39 74 1 0 2 0 0 40 43 2 0 2 0 0 40 75 1 0 2 0 0 41 43 1 0 2 0 0 41 76 1 0 2 0 0 42 77 1 0 2 0 0 43 78 1 0 2 0 0 M END > ERGOTAMINE > 70 $$$$ -ISIS- 02210509232D 96102 0 0 0 0 0 0 0 0999 -0.0169 1.3946 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 2.0864 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2033 -0.6820 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3965 1.4016 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3999 0.0228 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6658 2.2155 -0.1341 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6805 -0.7627 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8194 1.3823 0.1352 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8106 0.1683 -0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0780 2.1079 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8171 1.0132 1.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1647 -0.6972 0.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8224 -2.0844 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1969 2.0293 -0.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3412 1.0127 2.2577 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9432 0.8186 3.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9038 5.9933 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5198 2.8481 0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4472 3.2048 3.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1025 2.3452 2.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2085 4.5637 3.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6346 5.0664 1.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3008 4.2125 0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1912 6.8659 -0.9232 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3487 6.5273 1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1860 7.2316 0.6824 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9445 8.9504 0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5128 7.5939 1.1150 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.9300 9.9764 1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6576 9.7140 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 8.4157 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8169 10.7485 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2523 8.1344 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3260 10.4752 -0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5938 9.1649 -0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8722 5.0264 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7418 4.0879 -1.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6881 4.1444 -2.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7909 6.0279 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7198 5.1060 -2.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7092 8.8975 -1.6961 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1791 11.4798 -0.9089 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6342 12.6841 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3363 9.0117 -3.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4524 6.6790 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7320 7.4025 2.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7576 2.9638 -1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1747 3.1647 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2176 -1.7612 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5908 2.9761 0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9184 -1.2550 0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5374 -1.5450 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7709 -0.3490 -0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6678 0.4365 -1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1251 2.9825 0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9225 1.4522 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1177 2.4259 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9038 0.4655 1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6818 0.3852 1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8640 1.9163 2.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2792 -2.3094 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -2.3181 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 -2.6838 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1541 -0.2408 3.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2618 1.1637 4.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8730 1.3849 3.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0106 6.7255 0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8993 2.8149 4.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4682 5.2246 3.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8746 4.6053 -0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3607 7.0191 2.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2874 6.5963 1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2719 6.5481 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0185 9.0424 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9259 9.1407 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2824 10.9892 1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7685 9.8624 2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0436 11.7642 0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7342 5.0083 0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6249 3.4389 -3.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1098 5.1572 -2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 12.8583 -0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5549 12.5909 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2871 13.5215 -0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5457 8.2952 -3.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9771 10.0219 -3.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2018 8.8051 -3.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3960 6.8512 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1821 5.6456 0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4686 6.8689 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7906 7.5307 2.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4186 6.3981 2.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1499 8.1365 3.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7328 3.3965 -1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4878 2.2931 -2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 15 1 0 0 0 0 2 4 2 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 49 1 0 0 0 0 4 6 1 0 0 0 0 4 50 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 48 1 0 0 0 0 7 51 1 0 0 0 0 8 10 1 0 0 0 0 8 52 1 0 0 0 0 8 53 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 11 56 1 0 0 0 0 11 57 1 0 0 0 0 11 58 1 0 0 0 0 12 59 1 0 0 0 0 12 60 1 0 0 0 0 12 61 1 0 0 0 0 13 14 1 0 0 0 0 14 62 1 0 0 0 0 14 63 1 0 0 0 0 14 64 1 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 17 65 1 0 0 0 0 17 66 1 0 0 0 0 17 67 1 0 0 0 0 18 37 2 0 0 0 0 18 40 1 0 0 0 0 18 68 1 0 0 0 0 19 21 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 69 1 0 0 0 0 22 23 1 0 0 0 0 22 70 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 71 1 0 0 0 0 25 34 1 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 27 29 1 0 0 0 0 27 32 1 0 0 0 0 27 74 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 31 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 33 79 1 0 0 0 0 34 36 1 0 0 0 0 35 36 2 0 0 0 0 35 43 1 0 0 0 0 36 42 1 0 0 0 0 37 38 1 0 0 0 0 37 80 1 0 0 0 0 38 39 2 0 0 0 0 38 48 1 0 0 0 0 39 41 1 0 0 0 0 39 81 1 0 0 0 0 40 41 2 0 0 0 0 41 82 1 0 0 0 0 42 45 1 0 0 0 0 43 44 1 0 0 0 0 44 83 1 0 0 0 0 44 84 1 0 0 0 0 44 85 1 0 0 0 0 45 86 1 0 0 0 0 45 87 1 0 0 0 0 45 88 1 0 0 0 0 46 89 1 0 0 0 0 46 90 1 0 0 0 0 46 91 1 0 0 0 0 47 92 1 0 0 0 0 47 93 1 0 0 0 0 47 94 1 0 0 0 0 48 95 1 0 0 0 0 48 96 1 0 0 0 0 M CHG 2 9 1 29 1 M END > METOCURINE > DISCONTINUED > 71 $$$$ edesign 19 18 0 0 0 0 0 0 0 0999 V2000 -1.3846 -2.3375 0.2532 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1652 3.9544 0.2436 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0178 1.4648 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3833 1.9060 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6032 1.8861 -1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 -0.5347 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4455 3.4128 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3492 -0.3574 -0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 -0.3626 0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9357 1.3809 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8262 1.6851 -0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6396 2.9746 -1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0088 1.5111 -2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6129 1.4850 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0819 -0.1762 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7561 -0.1814 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0026 3.6337 1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 3.9380 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 M END > MECHLORETHAMINE > 72 $$$$ edesign 32 32 0 0 0 0 0 0 0 0999 -0.0184 1.5028 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1734 2.2126 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2237 2.1770 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 3.5993 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 -0.3527 -0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2425 3.5640 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2178 -0.4939 -0.5584 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1484 -0.5200 1.4349 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0510 4.2737 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3601 1.5488 -0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4293 4.2279 0.0352 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0921 -0.1365 2.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3884 2.5411 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1219 5.6234 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2886 -1.9822 1.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1516 1.6243 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0825 4.1519 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0324 -0.0759 1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0657 5.3535 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9346 -0.1634 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9761 -0.5806 1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9878 -0.5041 3.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1961 0.9485 2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3634 2.0539 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2847 3.1677 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3014 3.1586 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 5.8632 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5456 5.8722 -0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0473 6.1993 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1682 -2.1836 0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3817 -2.2764 2.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 11 1 0 0 0 0 4 7 1 0 0 0 0 4 17 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > METHOXAMINE > DISCONTINUED > 73 $$$$ -ISIS- 02210509232D 53 55 0 0 0 0 0 0 0 0999 -0.0305 1.5158 0.0064 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1809 0.0052 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0199 -1.7589 -1.5902 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2998 2.2180 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9308 -0.3036 -1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6839 1.8342 1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8791 1.9633 -1.0526 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5240 -1.9859 -2.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0469 -2.2364 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7876 2.6171 -1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0295 2.4680 1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9347 3.3401 1.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0144 1.0870 1.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6515 -3.4881 -3.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2031 -3.7524 -0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0078 3.2612 -1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2497 3.1122 0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6678 1.4054 2.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5881 3.6585 2.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9186 2.9113 2.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6531 -4.0882 -2.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7400 3.5066 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7646 -0.3485 0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7863 -0.4973 -0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3951 0.1342 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9345 0.1183 -1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0228 1.5206 2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4314 1.7440 -1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8320 -1.5505 -3.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 -1.5152 -3.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9966 -1.7526 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7522 -1.9914 0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2155 2.4254 -2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6462 2.1605 2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0132 3.8724 1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 3.6537 0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6755 1.4006 0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8358 0.0142 1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6797 -3.9641 -3.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -3.6525 -4.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9504 -4.1058 -0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 -4.2364 -0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3893 3.5723 -2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8197 3.3079 1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6157 0.8731 2.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0068 1.0918 3.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9270 3.3449 3.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7667 4.7313 2.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5797 3.2249 2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3841 3.1382 3.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6880 -5.1702 -2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6419 -3.6661 -2.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6935 4.0095 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 5 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 14 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 16 2 0 0 0 0 10 33 1 0 0 0 0 11 17 1 0 0 0 0 11 34 1 0 0 0 0 12 19 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 18 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 21 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 21 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 22 1 0 0 0 0 16 43 1 0 0 0 0 17 22 2 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 M END > TRIHEXYPHENIDYL > 74 $$$$ -ISIS- 02210509232D 22 22 0 0 0 0 0 0 0 0 0 -0.0177 1.4554 0.0100 O 0 0 0 0 0 0 0 0 0 1.9762 -1.4500 -0.0252 O 0 0 0 0 0 0 0 0 0 1.5989 3.0300 0.0031 O 0 0 0 0 0 0 0 0 0 2.1238 0.8394 -0.0137 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -0.6876 -0.5441 -1.2524 C 0 0 0 0 0 0 0 0 0 1.4789 -0.3444 -0.0139 C 0 0 0 0 0 0 0 0 0 -0.6668 -0.5577 1.2618 C 0 0 0 0 0 0 0 0 0 1.2618 1.8631 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1509 -0.0976 -1.2622 C 0 0 0 0 0 0 0 0 0 3.5814 0.9865 -0.0268 C 0 0 0 0 0 0 0 0 0 -0.1840 -0.1579 -2.1387 H 0 0 0 0 0 0 0 0 0 -0.6399 -1.6331 -1.2530 H 0 0 0 0 0 0 0 0 0 -1.7054 -0.2287 1.2962 H 0 0 0 0 0 0 0 0 0 -0.6311 -1.6469 1.2434 H 0 0 0 0 0 0 0 0 0 -0.1404 -0.1917 2.1433 H 0 0 0 0 0 0 0 0 0 -2.6545 -0.4838 -0.3759 H 0 0 0 0 0 0 0 0 0 -2.1986 0.9913 -1.2616 H 0 0 0 0 0 0 0 0 0 -2.6423 -0.4824 -2.1559 H 0 0 0 0 0 0 0 0 0 3.9330 1.0285 -1.0577 H 0 0 0 0 0 0 0 0 0 3.8585 1.9057 0.4893 H 0 0 0 0 0 0 0 0 0 4.0371 0.1347 0.4781 H 0 0 0 0 0 0 0 0 0 1 5 1 0 2 0 0 1 9 1 0 2 0 0 2 7 2 0 2 0 0 3 9 2 0 2 0 0 4 7 1 0 2 0 0 4 9 1 0 2 0 0 4 11 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 8 1 0 2 0 0 6 10 1 0 2 0 0 6 12 1 0 2 0 0 6 13 1 0 2 0 0 8 14 1 0 2 0 0 8 15 1 0 2 0 0 8 16 1 0 2 0 0 10 17 1 0 2 0 0 10 18 1 0 2 0 0 10 19 1 0 2 0 0 11 20 1 0 2 0 0 11 21 1 0 2 0 0 11 22 1 0 2 0 0 M END > PARAMETHADIONE > DISCONTINUED > 75 $$$$ edesign 18 18 0 0 0 0 0 0 0 0999 V2000 -0.0163 1.3523 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0524 -0.6808 3.6535 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0211 1.2208 2.5064 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0156 -2.7743 -2.4046 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0232 -0.7164 1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0181 -2.0824 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 -0.6931 -1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 -2.1159 1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0395 -2.7850 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0321 0.0054 2.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 -0.1519 -2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 -2.6668 2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 -3.8649 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -2.2872 -3.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0285 -3.7442 -2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9055 1.6443 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0582 -0.2062 4.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 2 11 1 0 0 0 0 2 18 1 0 0 0 0 3 11 2 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 M END > AMINOSALICYLIC ACID > 76 $$$$ -ISIS- 02210509232D 38 39 0 0 0 0 0 0 0 0 0 -6.9077 -4.4230 0.5198 Cl 0 0 0 0 0 0 0 0 0 -0.1358 1.4873 0.7127 N 0 0 0 0 0 0 0 0 0 0.2713 -3.7560 0.8544 N 0 0 0 0 0 0 0 0 0 -1.3883 -2.0645 0.2547 C 0 0 0 0 0 0 0 0 0 -1.4549 -0.5720 0.5846 C 0 0 0 0 0 0 0 0 0 -0.0718 0.0543 0.3960 C 0 0 0 0 0 0 0 0 0 -2.7727 -2.6560 0.3212 C 0 0 0 0 0 0 0 0 0 -0.4966 -2.7598 1.2510 C 0 0 0 0 0 0 0 0 0 -3.2809 -3.3487 -0.7619 C 0 0 0 0 0 0 0 0 0 -3.5319 -2.5106 1.4673 C 0 0 0 0 0 0 0 0 0 -0.4935 -2.3466 2.5696 C 0 0 0 0 0 0 0 0 0 1.2499 1.9736 0.7502 C 0 0 0 0 0 0 0 0 0 -0.7829 2.1439 -0.4310 C 0 0 0 0 0 0 0 0 0 -4.5506 -3.8914 -0.7016 C 0 0 0 0 0 0 0 0 0 -4.8014 -3.0536 1.5291 C 0 0 0 0 0 0 0 0 0 0.3306 -2.9931 3.4784 C 0 0 0 0 0 0 0 0 0 -5.3129 -3.7416 0.4432 C 0 0 0 0 0 0 0 0 0 1.0675 -4.3931 1.6904 C 0 0 0 0 0 0 0 0 0 1.1239 -4.0354 3.0244 C 0 0 0 0 0 0 0 0 0 -0.9843 -2.1971 -0.7489 H 0 0 0 0 0 0 0 0 0 -2.1682 -0.0845 -0.0800 H 0 0 0 0 0 0 0 0 0 -1.7746 -0.4423 1.6186 H 0 0 0 0 0 0 0 0 0 0.2479 -0.0754 -0.6379 H 0 0 0 0 0 0 0 0 0 0.6415 -0.4332 1.0607 H 0 0 0 0 0 0 0 0 0 -2.6857 -3.4655 -1.6555 H 0 0 0 0 0 0 0 0 0 -3.1329 -1.9728 2.3146 H 0 0 0 0 0 0 0 0 0 -1.1247 -1.5302 2.8883 H 0 0 0 0 0 0 0 0 0 1.7182 1.8116 -0.2207 H 0 0 0 0 0 0 0 0 0 1.2550 3.0385 0.9829 H 0 0 0 0 0 0 0 0 0 1.8046 1.4316 1.5161 H 0 0 0 0 0 0 0 0 0 -0.8538 3.2151 -0.2425 H 0 0 0 0 0 0 0 0 0 -0.1922 1.9716 -1.3307 H 0 0 0 0 0 0 0 0 0 -1.7827 1.7321 -0.5683 H 0 0 0 0 0 0 0 0 0 -4.9477 -4.4319 -1.5480 H 0 0 0 0 0 0 0 0 0 -5.3945 -2.9399 2.4246 H 0 0 0 0 0 0 0 0 0 0.3541 -2.6915 4.5152 H 0 0 0 0 0 0 0 0 0 1.6818 -5.2045 1.3289 H 0 0 0 0 0 0 0 0 0 1.7780 -4.5610 3.7043 H 0 0 0 0 0 0 0 0 0 1 17 1 0 2 0 0 2 6 1 0 2 0 0 2 12 1 0 2 0 0 2 13 1 0 2 0 0 3 8 1 0 2 0 0 3 18 2 0 2 0 0 4 5 1 0 2 0 0 4 7 1 0 2 0 0 4 8 1 0 2 0 0 4 20 1 0 2 0 0 5 6 1 0 2 0 0 5 21 1 0 2 0 0 5 22 1 0 2 0 0 6 23 1 0 2 0 0 6 24 1 0 2 0 0 7 9 2 0 2 0 0 7 10 1 0 2 0 0 8 11 2 0 2 0 0 9 14 1 0 2 0 0 9 25 1 0 2 0 0 10 15 2 0 2 0 0 10 26 1 0 2 0 0 11 16 1 0 2 0 0 11 27 1 0 2 0 0 12 28 1 0 2 0 0 12 29 1 0 2 0 0 12 30 1 0 2 0 0 13 31 1 0 2 0 0 13 32 1 0 2 0 0 13 33 1 0 2 0 0 14 17 2 0 2 0 0 14 34 1 0 2 0 0 15 17 1 0 2 0 0 15 35 1 0 2 0 0 16 19 2 0 2 0 0 16 36 1 0 2 0 0 18 19 1 0 2 0 0 18 37 1 0 2 0 0 19 38 1 0 2 0 0 M END > CHLORPHENIRAMINE > 77 $$$$ edesign 28 29 0 0 0 0 0 0 0 0999 V2000 -0.0235 1.4691 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 -0.0013 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1791 2.1933 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1562 -0.6940 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2443 2.1521 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1458 3.5766 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0611 -0.5922 -0.0784 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0741 4.2396 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3669 1.5401 -0.1167 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2654 3.5163 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 -2.0485 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1071 5.6295 0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7602 -2.8293 0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5118 -2.6531 -1.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7456 -4.2059 0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4955 -4.0300 -1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1101 -4.8057 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1711 1.5984 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0666 4.1400 -0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5751 1.4105 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2100 4.0387 0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 6.0942 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 6.1344 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 -2.3613 1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8132 -2.0476 -2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4488 -4.8142 1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 -4.5011 -2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 -5.8821 -0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 7 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 11 1 0 0 0 0 5 10 2 0 0 0 0 5 18 1 0 0 0 0 6 8 2 0 0 0 0 6 19 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 14 16 2 0 0 0 0 14 25 1 0 0 0 0 15 17 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 M END > PHENYL AMINOSALICYLATE > DISCONTINUED > 78 $$$$ -ISIS- 02210509232D 38 39 0 0 0 0 0 0 0 0 0 -7.0462 -3.6390 1.5220 Cl 0 0 0 0 0 0 0 0 0 0.3224 1.3195 0.1292 N 0 0 0 0 0 0 0 0 0 -0.3790 -3.7088 -1.2462 N 0 0 0 0 0 0 0 0 0 -1.3883 -2.0645 0.2547 C 0 0 0 0 0 0 0 0 0 -1.2626 -0.5402 0.2923 C 0 0 0 0 0 0 0 0 0 0.2018 -0.1441 0.0932 C 0 0 0 0 0 0 0 0 0 -2.8074 -2.4596 0.5725 C 0 0 0 0 0 0 0 0 0 -1.0231 -2.5650 -1.1191 C 0 0 0 0 0 0 0 0 0 -3.0633 -3.3527 1.5962 C 0 0 0 0 0 0 0 0 0 -3.8532 -1.9243 -0.1560 C 0 0 0 0 0 0 0 0 0 -1.3667 -1.8199 -2.2309 C 0 0 0 0 0 0 0 0 0 1.7588 1.6236 0.1779 C 0 0 0 0 0 0 0 0 0 -0.1705 1.8156 -1.1626 C 0 0 0 0 0 0 0 0 0 -4.3647 -3.7154 1.8881 C 0 0 0 0 0 0 0 0 0 -5.1551 -2.2855 0.1355 C 0 0 0 0 0 0 0 0 0 -1.0261 -2.2893 -3.4905 C 0 0 0 0 0 0 0 0 0 -5.4114 -3.1840 1.1559 C 0 0 0 0 0 0 0 0 0 -0.0396 -4.1859 -2.4276 C 0 0 0 0 0 0 0 0 0 -0.3498 -3.4958 -3.5844 C 0 0 0 0 0 0 0 0 0 -0.7154 -2.5028 0.9918 H 0 0 0 0 0 0 0 0 0 -1.8678 -0.1060 -0.5035 H 0 0 0 0 0 0 0 0 0 -1.6111 -0.1705 1.2566 H 0 0 0 0 0 0 0 0 0 0.5502 -0.5138 -0.8712 H 0 0 0 0 0 0 0 0 0 0.8070 -0.5783 0.8889 H 0 0 0 0 0 0 0 0 0 -2.2461 -3.7674 2.1677 H 0 0 0 0 0 0 0 0 0 -3.6530 -1.2234 -0.9530 H 0 0 0 0 0 0 0 0 0 -1.8942 -0.8840 -2.1203 H 0 0 0 0 0 0 0 0 0 2.2467 1.2160 -0.7075 H 0 0 0 0 0 0 0 0 0 1.9007 2.7039 0.2060 H 0 0 0 0 0 0 0 0 0 2.1948 1.1765 1.0712 H 0 0 0 0 0 0 0 0 0 -0.1009 2.9032 -1.1847 H 0 0 0 0 0 0 0 0 0 0.4335 1.3965 -1.9673 H 0 0 0 0 0 0 0 0 0 -1.2101 1.5154 -1.2944 H 0 0 0 0 0 0 0 0 0 -4.5644 -4.4137 2.6874 H 0 0 0 0 0 0 0 0 0 -5.9721 -1.8672 -0.4337 H 0 0 0 0 0 0 0 0 0 -1.2820 -1.7285 -4.3773 H 0 0 0 0 0 0 0 0 0 0.4878 -5.1261 -2.4921 H 0 0 0 0 0 0 0 0 0 -0.0691 -3.8917 -4.5492 H 0 0 0 0 0 0 0 0 0 1 17 1 0 2 0 0 2 6 1 0 2 0 0 2 12 1 0 2 0 0 2 13 1 0 2 0 0 3 8 1 0 2 0 0 3 18 2 0 2 0 0 4 5 1 0 2 0 0 4 7 1 0 2 0 0 4 8 1 0 2 0 0 4 20 1 0 2 0 0 5 6 1 0 2 0 0 5 21 1 0 2 0 0 5 22 1 0 2 0 0 6 23 1 0 2 0 0 6 24 1 0 2 0 0 7 9 2 0 2 0 0 7 10 1 0 2 0 0 8 11 2 0 2 0 0 9 14 1 0 2 0 0 9 25 1 0 2 0 0 10 15 2 0 2 0 0 10 26 1 0 2 0 0 11 16 1 0 2 0 0 11 27 1 0 2 0 0 12 28 1 0 2 0 0 12 29 1 0 2 0 0 12 30 1 0 2 0 0 13 31 1 0 2 0 0 13 32 1 0 2 0 0 13 33 1 0 2 0 0 14 17 2 0 2 0 0 14 34 1 0 2 0 0 15 17 1 0 2 0 0 15 35 1 0 2 0 0 16 19 2 0 2 0 0 16 36 1 0 2 0 0 18 19 1 0 2 0 0 18 37 1 0 2 0 0 19 38 1 0 2 0 0 M END > DEXCHLORPHENIRAMINE > 79 $$$$ edesign 32 32 0 0 0 0 0 0 0 0999 V2000 -2.2863 1.2349 0.1411 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0848 1.4896 -0.0132 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1189 0.1062 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0629 2.3991 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1794 -0.5862 -1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2668 -0.5778 1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3372 1.9863 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 -1.9522 -1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4259 2.8280 1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0245 0.1527 -2.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4684 -1.9442 1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5224 -2.6312 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5563 3.4367 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7940 3.9190 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0185 5.4053 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9132 1.8904 -0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 3.2789 -0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2247 -0.0418 2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 -2.4911 -2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5489 3.2566 1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7661 1.9604 1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2212 3.5725 1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0032 0.4812 -2.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4231 -0.5090 -3.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6184 1.0203 -2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5835 -2.4767 2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 -3.6997 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 4.1103 -0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6380 3.2454 -0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5918 5.9013 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 5.7809 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0883 5.6087 -0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > CROTAMITON > 80 $$$$ edesign 42 44 0 0 0 0 0 0 0 0999 V2000 -0.0300 1.4288 -0.0032 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0203 0.0079 -0.0195 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1231 2.2592 -0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0560 5.5867 9.4434 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0779 7.9643 9.4944 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5121 8.3748 7.9737 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9154 1.8879 -1.3252 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1157 2.9619 4.8137 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9459 4.1249 5.3454 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 4.1473 -0.7360 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9480 1.8849 1.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8503 0.9945 1.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 3.1304 2.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3899 2.6014 3.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5716 1.3480 3.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4773 3.4914 3.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1559 3.2355 -1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7115 4.5092 6.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 3.6142 -2.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6014 5.8212 6.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3982 6.2204 7.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6313 3.5963 6.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1314 4.9588 -2.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3424 5.2604 8.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4223 3.9573 7.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 5.4363 -0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6089 5.8827 -2.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2980 7.5865 8.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9910 0.0215 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0516 3.8211 1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2661 1.2164 -1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2761 0.6523 3.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3297 4.4637 3.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7488 2.3385 5.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2914 2.8687 -3.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8994 6.5128 6.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7031 2.5957 6.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7053 5.2826 -3.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1180 3.2452 8.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4713 6.1515 -0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7713 6.9398 -2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0120 8.8624 9.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 4 24 2 0 0 0 0 5 28 1 0 0 0 0 5 42 1 0 0 0 0 6 28 2 0 0 0 0 7 17 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 34 1 0 0 0 0 9 18 2 0 0 0 0 10 17 1 0 0 0 0 10 26 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 13 16 2 0 0 0 0 13 30 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 24 1 0 0 0 0 21 28 1 0 0 0 0 22 25 2 0 0 0 0 22 37 1 0 0 0 0 23 27 2 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 25 39 1 0 0 0 0 26 27 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 M END > SULFASALAZINE > 81 $$$$ -ISIS- 02210509232D 59 62 0 0 0 0 0 0 0 0 0 -0.1505 1.4261 0.0980 O 0 0 0 0 0 0 0 0 0 -4.5852 -0.9353 1.0804 O 0 0 0 0 0 0 0 0 0 1.4974 -1.4475 1.1120 O 0 0 0 0 0 0 0 0 0 1.4050 -0.5041 3.5490 O 0 0 0 0 0 0 0 0 0 -8.7654 -1.9523 -3.1955 O 0 0 0 0 0 0 0 0 0 0.7273 0.8662 5.1447 O 0 0 0 0 0 0 0 0 0 -1.6309 -0.7431 -1.5971 C 0 0 0 0 0 0 0 0 0 -1.3686 -0.6650 -0.0684 C 0 0 0 0 0 0 0 0 0 -2.7765 -1.7107 -1.8151 C 0 0 0 0 0 0 0 0 0 -4.0411 -1.0777 -1.2109 C 0 0 0 0 0 0 0 0 0 -0.0003 0.0071 0.0210 C 0 0 0 0 0 0 0 0 0 -5.1837 -2.0945 -1.2745 C 0 0 0 0 0 0 0 0 0 -0.2686 -1.2108 -2.1254 C 0 0 0 0 0 0 0 0 0 -2.5199 0.1084 0.5547 C 0 0 0 0 0 0 0 0 0 0.7380 -0.3834 -1.2822 C 0 0 0 0 0 0 0 0 0 -3.0175 -1.9558 -3.3050 C 0 0 0 0 0 0 0 0 0 -3.7887 -0.6610 0.2151 C 0 0 0 0 0 0 0 0 0 -1.2959 -2.0751 0.5208 C 0 0 0 0 0 0 0 0 0 -5.3475 -2.5663 -2.6890 C 0 0 0 0 0 0 0 0 0 -4.1181 -3.0100 -3.4602 C 0 0 0 0 0 0 0 0 0 -6.4384 -1.4841 -0.6772 C 0 0 0 0 0 0 0 0 0 0.7535 -0.5027 1.2223 C 0 0 0 0 0 0 0 0 0 -4.7977 -3.2977 -0.4118 C 0 0 0 0 0 0 0 0 0 -7.6913 -2.2589 -1.0843 C 0 0 0 0 0 0 0 0 0 -6.5264 -2.6371 -3.3065 C 0 0 0 0 0 0 0 0 0 -7.7533 -2.2555 -2.5991 C 0 0 0 0 0 0 0 0 0 0.5789 0.1666 2.5612 C 0 0 0 0 0 0 0 0 0 1.4102 -0.0767 4.8214 C 0 0 0 0 0 0 0 0 0 2.2676 -0.7729 5.8467 C 0 0 0 0 0 0 0 0 0 -1.8858 0.2409 -1.9907 H 0 0 0 0 0 0 0 0 0 -2.5614 -2.6526 -1.3103 H 0 0 0 0 0 0 0 0 0 -4.3128 -0.1947 -1.7895 H 0 0 0 0 0 0 0 0 0 -0.1329 -2.2779 -1.9493 H 0 0 0 0 0 0 0 0 0 -0.1659 -0.9781 -3.1853 H 0 0 0 0 0 0 0 0 0 -2.3929 0.1614 1.6359 H 0 0 0 0 0 0 0 0 0 -2.5675 1.1124 0.1330 H 0 0 0 0 0 0 0 0 0 1.0344 0.5129 -1.8271 H 0 0 0 0 0 0 0 0 0 1.6151 -0.9869 -1.0487 H 0 0 0 0 0 0 0 0 0 -3.3312 -1.0272 -3.7819 H 0 0 0 0 0 0 0 0 0 -2.0992 -2.3152 -3.7693 H 0 0 0 0 0 0 0 0 0 -0.5553 -2.6593 -0.0254 H 0 0 0 0 0 0 0 0 0 -1.0095 -2.0158 1.5708 H 0 0 0 0 0 0 0 0 0 -2.2711 -2.5548 0.4367 H 0 0 0 0 0 0 0 0 0 -4.3701 -3.1206 -4.5149 H 0 0 0 0 0 0 0 0 0 -3.7665 -3.9640 -3.0672 H 0 0 0 0 0 0 0 0 0 -6.3541 -1.4898 0.4095 H 0 0 0 0 0 0 0 0 0 -6.5305 -0.4535 -1.0201 H 0 0 0 0 0 0 0 0 0 -4.6414 -2.9721 0.6167 H 0 0 0 0 0 0 0 0 0 -5.5977 -4.0374 -0.4411 H 0 0 0 0 0 0 0 0 0 -3.8790 -3.7406 -0.7963 H 0 0 0 0 0 0 0 0 0 0.7401 1.7989 0.1524 H 0 0 0 0 0 0 0 0 0 -7.6286 -3.2837 -0.7182 H 0 0 0 0 0 0 0 0 0 -8.5771 -1.7722 -0.6760 H 0 0 0 0 0 0 0 0 0 -6.5785 -2.9760 -4.3306 H 0 0 0 0 0 0 0 0 0 -0.4670 0.1089 2.8626 H 0 0 0 0 0 0 0 0 0 0.8782 1.2121 2.4866 H 0 0 0 0 0 0 0 0 0 3.3135 -0.7151 5.5452 H 0 0 0 0 0 0 0 0 0 2.1413 -0.2888 6.8151 H 0 0 0 0 0 0 0 0 0 1.9682 -1.8183 5.9213 H 0 0 0 0 0 0 0 0 0 11 1 1 0 2 0 0 1 51 1 0 2 0 0 2 17 2 0 2 0 0 3 22 2 0 2 0 0 4 27 1 0 2 0 0 4 28 1 0 2 0 0 5 26 2 0 2 0 0 6 28 2 0 2 0 0 7 8 1 0 2 0 0 7 9 1 0 2 0 0 7 13 1 0 2 0 0 7 30 1 0 2 0 0 8 11 1 0 2 0 0 8 14 1 0 2 0 0 8 18 1 0 2 0 0 9 10 1 0 2 0 0 9 16 1 0 2 0 0 9 31 1 0 2 0 0 10 12 1 0 2 0 0 10 17 1 0 2 0 0 10 32 1 0 2 0 0 11 15 1 0 2 0 0 11 22 1 0 2 0 0 12 19 1 0 2 0 0 12 21 1 0 2 0 0 12 23 1 0 2 0 0 13 15 1 0 2 0 0 13 33 1 0 2 0 0 13 34 1 0 2 0 0 14 17 1 0 2 0 0 14 35 1 0 2 0 0 14 36 1 0 2 0 0 15 37 1 0 2 0 0 15 38 1 0 2 0 0 16 20 1 0 2 0 0 16 39 1 0 2 0 0 16 40 1 0 2 0 0 18 41 1 0 2 0 0 18 42 1 0 2 0 0 18 43 1 0 2 0 0 19 20 1 0 2 0 0 19 25 2 0 2 0 0 20 44 1 0 2 0 0 20 45 1 0 2 0 0 21 24 1 0 2 0 0 21 46 1 0 2 0 0 21 47 1 0 2 0 0 22 27 1 0 2 0 0 23 48 1 0 2 0 0 23 49 1 0 2 0 0 23 50 1 0 2 0 0 24 26 1 0 2 0 0 24 52 1 0 2 0 0 24 53 1 0 2 0 0 25 26 1 0 2 0 0 25 54 1 0 2 0 0 27 55 1 0 2 0 0 27 56 1 0 2 0 0 28 29 1 0 2 0 0 29 57 1 0 2 0 0 29 58 1 0 2 0 0 29 59 1 0 2 0 0 M END > CORTISONE ACETATE > 82 $$$$ -ISIS- 02210509232D 38 38 0 0 0 0 0 0 0 0999 0.6261 1.9876 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8842 0.5369 0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5557 2.7715 0.3586 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6397 2.4438 0.2751 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1968 0.0618 0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1836 -0.3653 0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3689 -2.1882 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6608 5.5754 0.0517 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6122 -3.5555 0.6278 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0604 -1.7180 0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4343 -1.2920 0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8959 3.8845 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4038 4.1309 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3416 5.9934 -1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1088 5.7556 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2074 7.5167 -1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4764 5.5687 1.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3810 1.8183 0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0237 0.7566 0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 -0.0012 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8705 -4.1807 0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5235 -3.8843 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 -2.4157 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4481 -1.6596 0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4954 4.3694 1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4129 4.2959 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8869 3.7194 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8043 3.6460 -0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4024 5.5354 -1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1396 5.6764 -1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3902 6.7587 -0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6398 5.0192 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0191 7.8308 -2.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1299 7.9748 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3776 7.8296 -0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2895 4.5355 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8702 6.2355 2.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5314 5.8018 1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 5 11 2 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 20 1 0 0 0 0 7 10 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 M END > PROCAINAMIDE > 83 $$$$ edesign 21 21 0 0 0 0 0 0 0 0999 V2000 -0.0163 1.3529 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8819 -0.1522 0.4703 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 1.5701 0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0876 1.1134 -0.6253 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1891 0.0099 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4755 -0.5258 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9049 -0.8389 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6405 -1.9099 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7276 -2.2057 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5408 -2.7387 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6474 0.3667 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1884 1.8552 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4185 3.3439 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8972 -0.4309 -0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6282 -2.3301 0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5832 -2.8626 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6693 -3.8086 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5003 3.8452 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2108 3.5694 0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7110 3.6939 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6504 0.4331 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 21 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 M END > ASPIRIN > 84 $$$$ -ISIS- 02210509232D 44 48 0 0 0 0 0 0 0 0 0 -0.3209 1.5496 0.6359 O 0 0 0 0 0 0 0 0 0 1.4948 -2.5105 0.4290 O 0 0 0 0 0 0 0 0 0 -0.8839 0.6106 -1.8148 O 0 0 0 0 0 0 0 0 0 0.4495 4.4611 0.4732 O 0 0 0 0 0 0 0 0 0 3.2392 -1.5927 2.4376 N 0 0 0 0 0 0 0 0 0 1.1582 -0.1972 1.0165 C 0 0 0 0 0 0 0 0 0 2.0644 -1.2040 0.3252 C 0 0 0 0 0 0 0 0 0 3.4144 -1.1753 1.0443 C 0 0 0 0 0 0 0 0 0 -0.1712 0.1254 0.3514 C 0 0 0 0 0 0 0 0 0 0.9985 -0.5764 2.4878 C 0 0 0 0 0 0 0 0 0 1.8678 1.1308 0.9162 C 0 0 0 0 0 0 0 0 0 2.2339 -0.8358 -1.1473 C 0 0 0 0 0 0 0 0 0 4.1432 0.1541 0.9624 C 0 0 0 0 0 0 0 0 0 2.3952 -0.6105 3.1214 C 0 0 0 0 0 0 0 0 0 3.2284 1.3347 0.9134 C 0 0 0 0 0 0 0 0 0 0.8763 -0.9152 -1.8355 C 0 0 0 0 0 0 0 0 0 -0.1063 -0.0216 -1.1410 C 0 0 0 0 0 0 0 0 0 0.9057 2.1091 0.7104 C 0 0 0 0 0 0 0 0 0 4.5638 -1.5234 3.0688 C 0 0 0 0 0 0 0 0 0 3.6398 2.6533 0.8285 C 0 0 0 0 0 0 0 0 0 1.3335 3.4387 0.6237 C 0 0 0 0 0 0 0 0 0 2.7059 3.6679 0.6979 C 0 0 0 0 0 0 0 0 0 1.2164 5.6658 0.4208 C 0 0 0 0 0 0 0 0 0 4.0529 -1.9167 0.5639 H 0 0 0 0 0 0 0 0 0 -0.9846 -0.4569 0.7844 H 0 0 0 0 0 0 0 0 0 0.3817 0.1656 2.9948 H 0 0 0 0 0 0 0 0 0 0.5338 -1.5592 2.5668 H 0 0 0 0 0 0 0 0 0 2.6186 0.1808 -1.2284 H 0 0 0 0 0 0 0 0 0 2.9269 -1.5311 -1.6210 H 0 0 0 0 0 0 0 0 0 4.7914 0.2508 1.8333 H 0 0 0 0 0 0 0 0 0 4.7644 0.1568 0.0667 H 0 0 0 0 0 0 0 0 0 2.3076 -0.8804 4.1738 H 0 0 0 0 0 0 0 0 0 2.8521 0.3759 3.0412 H 0 0 0 0 0 0 0 0 0 0.9793 -0.6047 -2.8752 H 0 0 0 0 0 0 0 0 0 0.5129 -1.9423 -1.8010 H 0 0 0 0 0 0 0 0 0 2.0999 -3.1157 -0.0212 H 0 0 0 0 0 0 0 0 0 4.8394 -0.4799 3.2215 H 0 0 0 0 0 0 0 0 0 4.5355 -2.0361 4.0302 H 0 0 0 0 0 0 0 0 0 5.2996 -2.0027 2.4230 H 0 0 0 0 0 0 0 0 0 4.6925 2.8921 0.8644 H 0 0 0 0 0 0 0 0 0 3.0591 4.6875 0.6516 H 0 0 0 0 0 0 0 0 0 0.5471 6.5176 0.3001 H 0 0 0 0 0 0 0 0 0 1.7824 5.7767 1.3457 H 0 0 0 0 0 0 0 0 0 1.9045 5.6220 -0.4233 H 0 0 0 0 0 0 0 0 0 9 1 1 0 2 0 0 1 18 1 0 2 0 0 7 2 1 0 2 0 0 2 36 1 0 2 0 0 3 17 2 0 2 0 0 4 21 1 0 2 0 0 4 23 1 0 2 0 0 8 5 1 0 2 0 0 5 14 1 0 2 0 0 5 19 1 0 2 0 0 6 7 1 0 2 0 0 6 9 1 0 2 0 0 6 10 1 0 2 0 0 6 11 1 0 2 0 0 7 8 1 0 2 0 0 7 12 1 0 2 0 0 8 13 1 0 2 0 0 8 24 1 0 2 0 0 9 17 1 0 2 0 0 9 25 1 0 2 0 0 10 14 1 0 2 0 0 10 26 1 0 2 0 0 10 27 1 0 2 0 0 11 15 2 0 2 0 0 11 18 1 0 2 0 0 12 16 1 0 2 0 0 12 28 1 0 2 0 0 12 29 1 0 2 0 0 13 15 1 0 2 0 0 13 30 1 0 2 0 0 13 31 1 0 2 0 0 14 32 1 0 2 0 0 14 33 1 0 2 0 0 15 20 1 0 2 0 0 16 17 1 0 2 0 0 16 34 1 0 2 0 0 16 35 1 0 2 0 0 18 21 2 0 2 0 0 19 37 1 0 2 0 0 19 38 1 0 2 0 0 19 39 1 0 2 0 0 20 22 2 0 2 0 0 20 40 1 0 2 0 0 21 22 1 0 2 0 0 22 41 1 0 2 0 0 23 42 1 0 2 0 0 23 43 1 0 2 0 0 23 44 1 0 2 0 0 M END > OXYCODONE > 85 $$$$ -ISIS- 02210509232D 35 35 0 0 0 0 0 0 0 0 0 -1.0374 -0.6922 -0.0022 O 0 0 0 0 0 0 0 0 0 3.6736 -0.1785 -0.0230 O 0 0 0 0 0 0 0 0 0 0.9140 3.2717 0.0140 O 0 0 0 0 0 0 0 0 0 -0.0657 1.3190 0.0059 N 0 0 0 0 0 0 0 0 0 2.2914 1.5761 -0.0041 N 0 0 0 0 0 0 0 0 0 1.3456 -0.6871 -0.0139 C 0 0 0 0 0 0 0 0 0 1.4492 -1.5911 1.2161 C 0 0 0 0 0 0 0 0 0 2.7182 -2.4402 1.1195 C 0 0 0 0 0 0 0 0 0 1.4393 -1.5708 -1.2594 C 0 0 0 0 0 0 0 0 0 1.5070 -0.7293 2.4790 C 0 0 0 0 0 0 0 0 0 -0.0218 -0.0301 -0.0031 C 0 0 0 0 0 0 0 0 0 2.5392 0.2491 -0.0140 C 0 0 0 0 0 0 0 0 0 2.7586 -3.4314 2.2844 C 0 0 0 0 0 0 0 0 0 1.3406 -0.7116 -2.4936 C 0 0 0 0 0 0 0 0 0 1.0457 2.0640 0.0055 C 0 0 0 0 0 0 0 0 0 4.0277 -4.2805 2.1878 C 0 0 0 0 0 0 0 0 0 2.2788 -0.7660 -3.4062 C 0 0 0 0 0 0 0 0 0 0.5776 -2.2442 1.2614 H 0 0 0 0 0 0 0 0 0 2.7185 -2.9873 0.1768 H 0 0 0 0 0 0 0 0 0 3.5934 -1.7919 1.1636 H 0 0 0 0 0 0 0 0 0 2.3929 -2.0987 -1.2595 H 0 0 0 0 0 0 0 0 0 0.6237 -2.2940 -1.2540 H 0 0 0 0 0 0 0 0 0 0.5692 -0.1852 2.5908 H 0 0 0 0 0 0 0 0 0 1.6621 -1.3685 3.3482 H 0 0 0 0 0 0 0 0 0 2.3309 -0.0204 2.3976 H 0 0 0 0 0 0 0 0 0 2.7583 -2.8843 3.2271 H 0 0 0 0 0 0 0 0 0 1.8834 -4.0797 2.2403 H 0 0 0 0 0 0 0 0 0 -0.9288 1.7617 0.0088 H 0 0 0 0 0 0 0 0 0 3.0389 2.1943 -0.0036 H 0 0 0 0 0 0 0 0 0 0.4965 -0.0510 -2.6256 H 0 0 0 0 0 0 0 0 0 4.0279 -4.8276 1.2450 H 0 0 0 0 0 0 0 0 0 4.9028 -3.6322 2.2319 H 0 0 0 0 0 0 0 0 0 4.0564 -4.9866 3.0177 H 0 0 0 0 0 0 0 0 0 2.2081 -0.1503 -4.2907 H 0 0 0 0 0 0 0 0 0 3.1229 -1.4266 -3.2742 H 0 0 0 0 0 0 0 0 0 1 11 2 0 2 0 0 2 12 2 0 2 0 0 3 15 2 0 2 0 0 4 11 1 0 2 0 0 4 15 1 0 2 0 0 4 28 1 0 2 0 0 5 12 1 0 2 0 0 5 15 1 0 2 0 0 5 29 1 0 2 0 0 6 7 1 0 2 0 0 6 9 1 0 2 0 0 6 11 1 0 2 0 0 6 12 1 0 2 0 0 7 8 1 0 2 0 0 7 10 1 0 2 0 0 7 18 1 0 2 0 0 8 13 1 0 2 0 0 8 19 1 0 2 0 0 8 20 1 0 2 0 0 9 14 1 0 2 0 0 9 21 1 0 2 0 0 9 22 1 0 2 0 0 10 23 1 0 2 0 0 10 24 1 0 2 0 0 10 25 1 0 2 0 0 13 16 1 0 2 0 0 13 26 1 0 2 0 0 13 27 1 0 2 0 0 14 17 2 0 2 0 0 14 30 1 0 2 0 0 16 31 1 0 2 0 0 16 32 1 0 2 0 0 16 33 1 0 2 0 0 17 34 1 0 2 0 0 17 35 1 0 2 0 0 M END > SECOBARBITAL > 86 $$$$ -ISIS- 02210509232D 57 58 0 0 0 0 0 0 0 0999 -0.4066 1.9674 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1967 0.4777 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9173 0.0183 -0.6167 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9421 2.6616 -0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2473 -0.3390 -0.3517 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2313 -2.2632 -1.2565 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3239 2.2846 -1.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0511 2.4685 0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0450 -1.7743 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3937 -2.4685 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7203 -3.1688 -2.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5787 -2.7353 -0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8594 2.3444 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5866 2.1605 -2.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3998 1.7743 0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6726 1.5904 -1.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 -2.7452 -3.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2656 -1.7040 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9352 2.8547 -2.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2081 3.0386 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3171 2.0915 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8526 2.5375 -1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7902 3.7391 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4758 3.3621 -1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 1.9276 -2.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3976 2.2425 1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 3.5460 0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5859 -2.1313 -1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3915 -2.0003 0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8929 -2.0479 0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2339 -3.5360 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6314 -3.1230 -2.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0375 -4.1884 -2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1617 -2.8698 -1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5061 -3.6859 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4003 2.7014 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0112 1.2669 0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7384 1.0830 -2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9330 2.3865 -2.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2479 0.6968 0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8589 2.1312 1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3261 1.8164 -2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5208 0.5129 -1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9309 -3.4452 -4.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3609 -2.7450 -3.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9149 -1.7436 -3.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2987 -2.0047 0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7392 -1.6434 0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2481 -0.7292 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3944 2.4977 -3.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7834 3.9322 -2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0562 4.1161 0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8616 2.8126 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2779 1.5969 -0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4689 3.1690 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0044 1.4600 -1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8134 3.0321 -1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 23 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 16 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 15 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 17 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 18 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 20 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 19 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 21 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 21 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 22 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 M END > DICYCLOMINE > 87 $$$$ edesign 13 13 0 0 0 0 0 0 0 0999 V2000 -1.3701 -1.0278 0.0101 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3434 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2884 -0.4054 -0.0124 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2962 1.7905 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2132 2.1879 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0908 0.7254 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6161 2.8220 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5050 2.3918 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9995 3.1274 -0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0257 1.6730 -0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5987 -1.3244 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1707 0.7383 -0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 M END > METHIMAZOLE > 88 $$$$ -ISIS- 02210509232D 48 51 0 0 0 0 0 0 0 0 0 0.1208 1.4028 0.2226 O 0 0 0 0 0 0 0 0 0 -3.0388 -2.6013 -3.1456 O 0 0 0 0 0 0 0 0 0 0.3265 -2.1854 1.0323 N 0 0 0 0 0 0 0 0 0 2.2075 -1.0753 -3.4968 N 0 0 0 0 0 0 0 0 0 -0.8190 -1.4030 3.1760 C 0 0 0 0 0 0 0 0 0 0.5655 -0.7587 1.2078 C 0 0 0 0 0 0 0 0 0 -0.1010 -0.2377 2.4806 C 0 0 0 0 0 0 0 0 0 -1.8406 -1.9866 2.1897 C 0 0 0 0 0 0 0 0 0 0.2227 -2.4902 3.4760 C 0 0 0 0 0 0 0 0 0 -1.1044 -2.4353 0.9275 C 0 0 0 0 0 0 0 0 0 0.8775 -2.9193 2.1632 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -2.8579 -0.9332 1.8337 C 0 0 0 0 0 0 0 0 0 0.7740 -0.3855 -1.2348 C 0 0 0 0 0 0 0 0 0 -4.1263 -1.1338 2.0925 C 0 0 0 0 0 0 0 0 0 0.1631 -1.1142 -2.2727 C 0 0 0 0 0 0 0 0 0 2.0856 -0.0329 -1.3803 C 0 0 0 0 0 0 0 0 0 0.9273 -1.4511 -3.4178 C 0 0 0 0 0 0 0 0 0 -1.1809 -1.5111 -2.1931 C 0 0 0 0 0 0 0 0 0 2.7794 -0.3962 -2.5322 C 0 0 0 0 0 0 0 0 0 0.3205 -2.1792 -4.4571 C 0 0 0 0 0 0 0 0 0 -1.7377 -2.2166 -3.2218 C 0 0 0 0 0 0 0 0 0 -0.9837 -2.5488 -4.3517 C 0 0 0 0 0 0 0 0 0 -3.3310 -3.3108 -4.3511 C 0 0 0 0 0 0 0 0 0 -1.3118 -1.0643 4.0873 H 0 0 0 0 0 0 0 0 0 1.6393 -0.5814 1.2688 H 0 0 0 0 0 0 0 0 0 -0.8245 0.5360 2.2236 H 0 0 0 0 0 0 0 0 0 0.6565 0.1746 3.1471 H 0 0 0 0 0 0 0 0 0 -2.3406 -2.8416 2.6446 H 0 0 0 0 0 0 0 0 0 0.9815 -2.0932 4.1503 H 0 0 0 0 0 0 0 0 0 -0.2667 -3.3478 3.9376 H 0 0 0 0 0 0 0 0 0 -1.5001 -1.8900 0.0707 H 0 0 0 0 0 0 0 0 0 -1.2704 -3.5021 0.7778 H 0 0 0 0 0 0 0 0 0 0.7098 -3.9857 2.0125 H 0 0 0 0 0 0 0 0 0 1.9498 -2.7325 2.2215 H 0 0 0 0 0 0 0 0 0 -1.0482 -0.2637 -0.1307 H 0 0 0 0 0 0 0 0 0 -2.5412 -0.0131 1.3653 H 0 0 0 0 0 0 0 0 0 1.0629 1.5896 0.3348 H 0 0 0 0 0 0 0 0 0 -4.4430 -2.0539 2.5609 H 0 0 0 0 0 0 0 0 0 -4.8554 -0.3789 1.8374 H 0 0 0 0 0 0 0 0 0 2.5845 0.5264 -0.6026 H 0 0 0 0 0 0 0 0 0 -1.7712 -1.2597 -1.3244 H 0 0 0 0 0 0 0 0 0 3.8162 -0.1111 -2.6332 H 0 0 0 0 0 0 0 0 0 0.8889 -2.4436 -5.3366 H 0 0 0 0 0 0 0 0 0 -1.4445 -3.1074 -5.1530 H 0 0 0 0 0 0 0 0 0 -3.1710 -2.6547 -5.2067 H 0 0 0 0 0 0 0 0 0 -2.6752 -4.1779 -4.4305 H 0 0 0 0 0 0 0 0 0 -4.3697 -3.6411 -4.3357 H 0 0 0 0 0 0 0 0 0 12 1 1 0 2 0 0 1 38 1 0 2 0 0 2 22 1 0 2 0 0 2 24 1 0 2 0 0 3 6 1 0 2 0 0 3 10 1 0 2 0 0 3 11 1 0 2 0 0 4 18 2 0 2 0 0 4 20 1 0 2 0 0 5 7 1 0 2 0 0 5 8 1 0 2 0 0 5 9 1 0 2 0 0 5 25 1 0 2 0 0 6 7 1 0 2 0 0 6 12 1 0 2 0 0 6 26 1 0 2 0 0 7 27 1 0 2 0 0 7 28 1 0 2 0 0 8 10 1 0 2 0 0 8 13 1 0 2 0 0 8 29 1 0 2 0 0 9 11 1 0 2 0 0 9 30 1 0 2 0 0 9 31 1 0 2 0 0 10 32 1 0 2 0 0 10 33 1 0 2 0 0 11 34 1 0 2 0 0 11 35 1 0 2 0 0 12 14 1 0 2 0 0 12 36 1 0 2 0 0 13 15 2 0 2 0 0 13 37 1 0 2 0 0 14 16 2 0 2 0 0 14 17 1 0 2 0 0 15 39 1 0 2 0 0 15 40 1 0 2 0 0 16 18 1 0 2 0 0 16 19 1 0 2 0 0 17 20 2 0 2 0 0 17 41 1 0 2 0 0 18 21 1 0 2 0 0 19 22 2 0 2 0 0 19 42 1 0 2 0 0 20 43 1 0 2 0 0 21 23 2 0 2 0 0 21 44 1 0 2 0 0 22 23 1 0 2 0 0 23 45 1 0 2 0 0 24 46 1 0 2 0 0 24 47 1 0 2 0 0 24 48 1 0 2 0 0 M END > QUINIDINE > 89 $$$$ -ISIS- 02210509232D 35 35 0 0 0 0 0 0 0 0999 -0.0160 1.3282 0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5695 0.2100 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3517 -0.6953 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 1.5430 -0.0121 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0824 2.0517 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9115 3.7551 0.0129 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0305 -0.6451 0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6939 -0.2432 -0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4382 -1.6002 1.2161 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2544 -0.7315 -2.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -1.5828 -1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1587 -0.7713 -3.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2954 -0.7536 2.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3145 -2.6373 1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5060 -1.6377 3.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3632 -0.7912 4.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1035 2.1506 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4945 3.8600 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4021 -2.1090 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3927 -0.0887 -2.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 -2.0913 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6168 -2.3222 -1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0204 -1.4141 -3.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0424 -0.1612 -4.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0412 0.0413 2.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2979 -0.3156 2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6494 -2.1285 1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4162 -3.2404 0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3761 -3.2820 2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7602 -2.4326 3.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5035 -2.0758 3.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5132 -1.4211 5.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1090 0.0037 4.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3656 -0.3532 5.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 4 1 0 0 0 0 2 8 2 0 0 0 0 3 5 1 0 0 0 0 3 9 2 0 0 0 0 3 4 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 7 19 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > THIAMYLAL > DISCONTINUED > 90 $$$$ -ISIS- 02210509232D 35 35 0 0 0 0 0 0 0 0999 0.3595 1.5224 0.1061 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1644 0.2044 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7189 0.0049 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3789 -0.6939 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7137 1.3563 -0.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5533 2.0608 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6576 3.7696 -0.0173 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9516 -0.2631 0.2335 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7502 -0.6225 -0.2646 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4382 -1.6002 1.2161 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0390 -0.7156 -2.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1815 -1.5811 -1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 -0.9002 -3.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2288 -2.5372 1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 -0.7418 2.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 -3.5261 2.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8575 -4.4632 2.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5531 1.8349 -0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 4.0982 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3546 -2.1897 1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2848 0.0567 -2.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0440 -2.2373 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2816 -2.1829 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5842 -1.6726 -3.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7278 -0.2800 -4.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6838 -1.9525 1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1919 -3.0851 0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4593 -0.2346 2.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5714 -1.3779 3.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2188 -0.0012 2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2644 -4.1109 2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3888 -2.9782 3.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -5.1677 3.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7700 -3.8784 2.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8944 -5.0111 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 4 1 0 0 0 0 2 8 2 0 0 0 0 3 5 1 0 0 0 0 3 9 2 0 0 0 0 3 4 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 7 19 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > THIAMYLAL > DISCONTINUED > 91 $$$$ edesign 23 23 0 0 0 0 0 0 0 0999 V2000 1.0601 -0.5959 -0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2023 1.4400 -0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3436 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1234 3.3809 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2926 -0.7753 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9972 -2.2530 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 -2.9371 1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8787 -2.9254 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5792 -4.2926 1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6077 -4.2809 -1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4556 -4.9640 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 2.0332 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8762 -0.5150 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8592 -0.5245 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9469 -2.4126 2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9982 -2.3918 -2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4637 -4.8270 2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5155 -4.8063 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2435 -6.0230 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8627 1.8171 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9568 3.8773 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2769 3.8544 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 13 2 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 3 21 1 0 0 0 0 4 13 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 8 11 2 0 0 0 0 8 17 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > PHENACEMIDE > DISCONTINUED > 92 $$$$ -ISIS- 02210509232D 32 33 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 1.5343 2.3910 -2.0101 O 0 0 0 0 0 0 0 0 0 0.0101 -0.1492 2.4144 O 0 0 0 0 0 0 0 0 0 -0.4752 4.1572 -5.5493 O 0 0 0 0 0 0 0 0 0 -0.0549 -0.1139 -2.4405 N 0 0 0 0 0 0 0 0 0 -1.0487 2.0935 -5.0017 N 0 0 0 0 0 0 0 0 0 0.5470 3.3131 -3.7826 N 0 0 0 0 0 0 0 0 0 -1.4523 -0.2074 -4.1007 N 0 0 0 0 0 0 0 0 0 0.0037 1.0958 -3.1032 C 0 0 0 0 0 0 0 0 0 0.7182 -0.4975 -1.2568 C 0 0 0 0 0 0 0 0 0 -0.8977 1.0062 -4.1564 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0.7378 2.2883 -2.9257 C 0 0 0 0 0 0 0 0 0 -0.9625 -0.8725 -3.0856 C 0 0 0 0 0 0 0 0 0 -0.3292 3.2130 -4.7970 C 0 0 0 0 0 0 0 0 0 0.7421 -0.5109 1.2415 C 0 0 0 0 0 0 0 0 0 -1.9923 2.0249 -6.1202 C 0 0 0 0 0 0 0 0 0 1.3055 4.5536 -3.6041 C 0 0 0 0 0 0 0 0 0 0.8116 -1.5829 -1.2198 H 0 0 0 0 0 0 0 0 0 1.7103 -0.0491 -1.3098 H 0 0 0 0 0 0 0 0 0 -1.0205 -0.3814 0.0098 H 0 0 0 0 0 0 0 0 0 -1.2387 -1.8798 -2.8108 H 0 0 0 0 0 0 0 0 0 1.7350 -0.0630 1.2804 H 0 0 0 0 0 0 0 0 0 0.8346 -1.5958 1.1912 H 0 0 0 0 0 0 0 0 0 -2.9709 2.3753 -5.7921 H 0 0 0 0 0 0 0 0 0 -1.6357 2.6543 -6.9356 H 0 0 0 0 0 0 0 0 0 -2.0724 0.9941 -6.4653 H 0 0 0 0 0 0 0 0 0 2.2379 4.4934 -4.1655 H 0 0 0 0 0 0 0 0 0 0.7162 5.3954 -3.9677 H 0 0 0 0 0 0 0 0 0 1.5269 4.6951 -2.5462 H 0 0 0 0 0 0 0 0 0 0.9045 1.7168 0.0026 H 0 0 0 0 0 0 0 0 0 0.5095 -0.4866 3.1706 H 0 0 0 0 0 0 0 0 0 12 1 1 0 2 0 0 1 31 1 0 2 0 0 2 13 2 0 2 0 0 3 16 1 0 2 0 0 3 32 1 0 2 0 0 4 15 2 0 2 0 0 5 9 1 0 2 0 0 5 10 1 0 2 0 0 5 14 1 0 2 0 0 6 11 1 0 2 0 0 6 15 1 0 2 0 0 6 17 1 0 2 0 0 7 13 1 0 2 0 0 7 15 1 0 2 0 0 7 18 1 0 2 0 0 8 11 1 0 2 0 0 8 14 2 0 2 0 0 9 11 2 0 2 0 0 9 13 1 0 2 0 0 10 12 1 0 2 0 0 10 19 1 0 2 0 0 10 20 1 0 2 0 0 12 16 1 0 2 0 0 12 21 1 0 2 0 0 14 22 1 0 2 0 0 16 23 1 0 2 0 0 16 24 1 0 2 0 0 17 25 1 0 2 0 0 17 26 1 0 2 0 0 17 27 1 0 2 0 0 18 28 1 0 2 0 0 18 29 1 0 2 0 0 18 30 1 0 2 0 0 M END > DYPHYLLINE > 93 $$$$ edesign 75 75 0 0 0 0 0 0 0 0999 V2000 -0.5073 2.1307 0.3920 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 2.8093 -1.8520 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7992 1.6621 2.7695 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9566 1.2707 -0.8867 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3994 4.8405 -3.8574 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3651 -0.1992 4.9451 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3275 0.5495 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2506 3.6660 -4.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0101 1.1099 5.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8118 0.7515 0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7331 0.4620 -2.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4035 1.2598 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 3.2586 -2.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 1.4846 3.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2976 5.9978 -3.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3934 5.0356 -5.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4266 -1.2093 5.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5138 -0.3886 6.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 2.2287 0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5771 2.5715 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 1.9919 1.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0032 1.3133 -3.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7391 2.2851 0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5442 7.1701 -3.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5246 4.0064 -5.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9169 -2.5434 4.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7774 0.4564 5.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9585 2.6703 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8896 2.0928 1.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6110 2.4284 0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7126 0.9334 1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5554 -0.5134 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6393 2.8409 -4.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0120 3.9100 -4.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2527 1.8629 5.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7218 1.0614 5.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4383 0.4462 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3378 0.1486 0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7009 0.1122 -2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4070 -0.3947 -2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9349 1.5143 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7068 0.2669 -0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4536 4.1158 -2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6361 2.4539 -2.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4414 0.6883 3.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2975 2.4122 3.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1522 5.7366 -3.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6461 6.2825 -4.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8159 6.0404 -5.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2470 4.9088 -5.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2934 -0.8865 4.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7105 -1.3312 6.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7883 -1.4405 6.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0088 -0.0795 7.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0587 1.5837 -3.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3974 2.2185 -3.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7461 0.7442 -4.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2896 1.9758 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3458 3.2602 0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8209 2.3497 0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 8.0529 -3.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3566 7.3768 -3.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2688 6.9159 -2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1065 3.0032 -5.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2092 4.1837 -4.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0642 4.0992 -6.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7316 -3.2675 4.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -2.9123 5.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5462 -2.4008 3.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5007 1.5044 5.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3182 0.1240 5.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 0.3429 6.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5253 2.9362 -1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4028 1.9089 2.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6870 2.5058 0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 19 1 0 0 0 0 2 13 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 21 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 13 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 22 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 23 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 24 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 25 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 26 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 27 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 28 1 0 0 0 0 21 29 2 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 30 2 0 0 0 0 28 73 1 0 0 0 0 29 30 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 M END > GALLAMINE > DISCONTINUED > 94 $$$$ edesign 36 35 0 0 0 0 0 0 0 0999 V2000 0.2330 1.8480 -0.0785 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5420 -0.1876 -0.0110 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1075 1.2727 0.3677 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2066 0.8790 2.7355 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0961 3.7222 0.1885 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6353 -1.6832 2.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9951 4.6869 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4801 4.1945 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7531 -2.8293 1.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6912 -1.8859 3.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7773 5.1248 -1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8748 4.3469 1.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6438 -3.3225 0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1425 -1.7847 4.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8356 2.4001 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4757 -0.4424 1.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0849 4.2231 0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2414 5.5566 0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1412 3.4735 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5675 5.1583 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2912 -2.5287 0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2976 -3.6313 1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0928 -1.1222 4.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2971 -2.8723 3.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0191 5.9072 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7126 5.5077 -1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4450 4.2715 -1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9045 4.6983 1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2137 5.0679 2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7874 3.3830 2.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2129 -3.5392 1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1561 -2.5518 0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5575 -4.2279 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5366 -0.7983 3.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1840 -1.9355 5.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7409 -2.5484 3.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 M END > DISULFIRAM > 95 $$$$ edesign 38 38 0 0 0 0 0 0 0 0999 V2000 0.8829 1.4236 -0.4838 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0171 0.0644 -0.8757 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8177 2.4566 -0.7640 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4773 2.4733 6.2055 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0239 0.3159 6.0605 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5574 1.9354 -1.1208 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8373 3.3684 -1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5518 0.9552 -1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4649 3.8448 -2.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5704 0.7209 -0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7054 1.4012 1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7572 5.3414 -2.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6666 -0.2228 -0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3617 0.2249 1.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9160 2.5587 1.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 0.2002 3.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7796 2.5479 3.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 1.3658 4.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2781 1.3470 5.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8982 3.5474 -1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 3.9163 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0639 1.3321 -2.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0539 0.0159 -1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 3.6659 -2.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0522 3.2969 -3.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0705 0.2748 0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0151 1.6724 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4919 5.6807 -3.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8181 5.5203 -2.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1699 5.8893 -2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1665 0.2233 -1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2219 -1.1742 -1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3923 -0.3897 -0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2029 -0.6760 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1880 3.4725 1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0479 -0.7185 3.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9442 3.4521 3.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3799 2.4610 7.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 4 19 1 0 0 0 0 4 38 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 M END > PROBENECID > 96 $$$$ -ISIS- 02210509232D 40 42 0 0 0 0 0 0 0 0999 0.2845 1.5676 0.6393 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1943 0.6751 2.7610 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5254 0.1870 0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3398 2.4608 0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0661 2.0761 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4076 -0.3640 1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3086 2.1659 1.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7646 2.3505 1.7208 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0750 2.9651 1.4698 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 3.6375 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1089 -0.6344 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6559 -1.7271 1.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3566 3.0457 2.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7014 3.1744 2.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8157 4.2976 0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9551 1.0342 2.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 4.5124 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1405 -1.9958 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0211 -2.5400 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4372 4.2174 1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0052 3.0000 -0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6344 1.3350 -0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 3.0277 2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 3.8716 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 -0.2128 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3441 -2.1546 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1094 2.8176 2.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0737 3.8318 3.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6820 3.6312 2.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8134 2.2156 3.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7559 4.8406 0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1453 4.8464 1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3535 4.1946 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9828 0.5782 2.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4527 1.2297 3.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5656 0.3570 1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5415 5.4290 -0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -2.6352 -0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 -3.6026 0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2546 4.9028 1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 7 1 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 3 11 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 23 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 17 2 0 0 0 0 10 24 1 0 0 0 0 11 18 2 0 0 0 0 11 25 1 0 0 0 0 12 19 2 0 0 0 0 12 26 1 0 0 0 0 13 20 2 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > PROMETHAZINE > 97 $$$$ -ISIS- 02210509232D 25 25 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 0.5895 -3.2698 3.5814 O 0 0 0 0 0 0 0 0 0 0.0077 -0.0109 -2.4469 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0.7182 -0.4975 -1.2568 C 0 0 0 0 0 0 0 0 0 0.7309 -0.5033 1.2229 C 0 0 0 0 0 0 0 0 0 0.3202 -1.6665 1.8442 C 0 0 0 0 0 0 0 0 0 1.8140 0.2005 1.7169 C 0 0 0 0 0 0 0 0 0 0.9920 -2.1258 2.9680 C 0 0 0 0 0 0 0 0 0 2.4850 -0.2550 2.8364 C 0 0 0 0 0 0 0 0 0 2.0748 -1.4152 3.4647 C 0 0 0 0 0 0 0 0 0 0.7427 -0.5171 -3.6137 C 0 0 0 0 0 0 0 0 0 -1.0205 -0.3814 0.0098 H 0 0 0 0 0 0 0 0 0 0.7330 -1.5874 -1.2628 H 0 0 0 0 0 0 0 0 0 1.7408 -0.1202 -1.2645 H 0 0 0 0 0 0 0 0 0 -0.5234 -2.2178 1.4559 H 0 0 0 0 0 0 0 0 0 2.1364 1.1074 1.2270 H 0 0 0 0 0 0 0 0 0 -0.8934 -0.4648 -2.4525 H 0 0 0 0 0 0 0 0 0 3.3306 0.2964 3.2202 H 0 0 0 0 0 0 0 0 0 0.9045 1.7168 0.0026 H 0 0 0 0 0 0 0 0 0 2.5993 -1.7707 4.3393 H 0 0 0 0 0 0 0 0 0 1.7650 -0.1396 -3.5910 H 0 0 0 0 0 0 0 0 0 0.7572 -1.6067 -3.5893 H 0 0 0 0 0 0 0 0 0 0.2513 -0.1806 -4.5266 H 0 0 0 0 0 0 0 0 0 1.0761 -3.9953 3.1668 H 0 0 0 0 0 0 0 0 0 4 1 1 0 2 0 0 1 20 1 0 2 0 0 2 9 1 0 2 0 0 2 25 1 0 2 0 0 3 5 1 0 2 0 0 3 12 1 0 2 0 0 3 18 1 0 2 0 0 4 5 1 0 2 0 0 4 6 1 0 2 0 0 4 13 1 0 2 0 0 5 14 1 0 2 0 0 5 15 1 0 2 0 0 6 7 2 0 2 0 0 6 8 1 0 2 0 0 7 9 1 0 2 0 0 7 16 1 0 2 0 0 8 10 2 0 2 0 0 8 17 1 0 2 0 0 9 11 2 0 2 0 0 10 11 1 0 2 0 0 10 19 1 0 2 0 0 11 21 1 0 2 0 0 12 22 1 0 2 0 0 12 23 1 0 2 0 0 12 24 1 0 2 0 0 M END > PHENYLEPHRINE > 98 $$$$ -ISIS- 02210509232D 42 43 0 0 0 0 0 0 0 0 0 -0.0176 1.4478 0.0100 O 0 0 0 0 0 0 0 0 0 2.1998 1.5442 -0.0107 O 0 0 0 0 0 0 0 0 0 -1.2266 -0.0527 2.1198 N 0 0 0 0 0 0 0 0 0 -2.4318 -0.5952 2.7610 C 0 0 0 0 0 0 0 0 0 -2.2092 -0.6852 4.2720 C 0 0 0 0 0 0 0 0 0 -3.6201 0.3251 2.4745 C 0 0 0 0 0 0 0 0 0 -3.4644 -1.2502 4.9398 C 0 0 0 0 0 0 0 0 0 -4.8754 -0.2400 3.1422 C 0 0 0 0 0 0 0 0 0 -4.6527 -0.3300 4.6533 C 0 0 0 0 0 0 0 0 0 -1.2332 -0.5349 0.7323 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -0.0048 -0.5063 -1.4432 C 0 0 0 0 0 0 0 0 0 1.1397 2.1371 0.0027 C 0 0 0 0 0 0 0 0 0 1.1197 3.6142 0.0108 C 0 0 0 0 0 0 0 0 0 2.3174 4.3319 0.0032 C 0 0 0 0 0 0 0 0 0 -0.0971 4.2990 0.0203 C 0 0 0 0 0 0 0 0 0 2.2914 5.7111 0.0109 C 0 0 0 0 0 0 0 0 0 -0.1085 5.6784 0.0279 C 0 0 0 0 0 0 0 0 0 1.0821 6.3833 0.0266 C 0 0 0 0 0 0 0 0 0 -2.6383 -1.5893 2.3643 H 0 0 0 0 0 0 0 0 0 -1.3626 -1.3408 4.4761 H 0 0 0 0 0 0 0 0 0 -2.0027 0.3089 4.6687 H 0 0 0 0 0 0 0 0 0 -3.4137 1.3191 2.8712 H 0 0 0 0 0 0 0 0 0 -3.7787 0.3892 1.3980 H 0 0 0 0 0 0 0 0 0 -3.6709 -2.2443 4.5431 H 0 0 0 0 0 0 0 0 0 -3.3058 -1.3143 6.0162 H 0 0 0 0 0 0 0 0 0 -5.7219 0.4157 2.9382 H 0 0 0 0 0 0 0 0 0 -5.0818 -1.2340 2.7456 H 0 0 0 0 0 0 0 0 0 -5.5470 -0.7325 5.1290 H 0 0 0 0 0 0 0 0 0 -4.4463 0.6641 5.0500 H 0 0 0 0 0 0 0 0 0 -1.3453 0.9485 2.0795 H 0 0 0 0 0 0 0 0 0 -1.2184 -1.6248 0.7263 H 0 0 0 0 0 0 0 0 0 -2.1329 -0.1810 0.2289 H 0 0 0 0 0 0 0 0 0 0.9018 -0.3580 0.5054 H 0 0 0 0 0 0 0 0 0 0.8752 -0.1281 -1.9634 H 0 0 0 0 0 0 0 0 0 0.0100 -1.5962 -1.4492 H 0 0 0 0 0 0 0 0 0 -0.9045 -0.1523 -1.9466 H 0 0 0 0 0 0 0 0 0 3.2620 3.8084 -0.0083 H 0 0 0 0 0 0 0 0 0 -1.0272 3.7501 0.0214 H 0 0 0 0 0 0 0 0 0 3.2171 6.2674 0.0050 H 0 0 0 0 0 0 0 0 0 -1.0490 6.2094 0.0353 H 0 0 0 0 0 0 0 0 0 1.0675 7.4632 0.0329 H 0 0 0 0 0 0 0 0 0 1 11 1 0 2 0 0 1 13 1 0 2 0 0 2 13 2 0 2 0 0 3 4 1 0 2 0 0 3 10 1 0 2 0 0 3 31 1 0 2 0 0 4 5 1 0 2 0 0 4 6 1 0 2 0 0 4 20 1 0 2 0 0 5 7 1 0 2 0 0 5 21 1 0 2 0 0 5 22 1 0 2 0 0 6 8 1 0 2 0 0 6 23 1 0 2 0 0 6 24 1 0 2 0 0 7 9 1 0 2 0 0 7 25 1 0 2 0 0 7 26 1 0 2 0 0 8 9 1 0 2 0 0 8 27 1 0 2 0 0 8 28 1 0 2 0 0 9 29 1 0 2 0 0 9 30 1 0 2 0 0 10 11 1 0 2 0 0 10 32 1 0 2 0 0 10 33 1 0 2 0 0 11 12 1 0 2 0 0 11 34 1 0 2 0 0 12 35 1 0 2 0 0 12 36 1 0 2 0 0 12 37 1 0 2 0 0 13 14 1 0 2 0 0 14 15 2 0 2 0 0 14 16 1 0 2 0 0 15 17 1 0 2 0 0 15 38 1 0 2 0 0 16 18 2 0 2 0 0 16 39 1 0 2 0 0 17 19 2 0 2 0 0 17 40 1 0 2 0 0 18 19 1 0 2 0 0 18 41 1 0 2 0 0 19 42 1 0 2 0 0 M END > HEXYLCAINE > DISCONTINUED > 99 $$$$ -ISIS- 02210509232D 44 45 0 0 0 0 0 0 0 0999 -0.0168 1.3858 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1357 -0.6753 -0.0910 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2418 2.1355 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2953 2.1010 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6598 2.4002 -1.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3686 2.4309 1.2805 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0866 1.7138 1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4268 2.8859 -4.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2382 3.5508 -2.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4689 1.4949 -2.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6197 3.7955 -3.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8535 1.7352 -3.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8037 3.1246 -5.3187 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2163 -0.6774 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1618 -1.9944 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1734 1.8418 2.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0756 3.8139 1.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2126 4.3690 -5.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2204 -2.0608 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0056 -2.7265 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1035 3.0833 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0143 1.5541 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1107 3.1753 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8675 1.8348 -0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2712 0.6395 1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5144 1.9800 2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6099 4.2585 -1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8009 0.5993 -1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2901 4.6943 -3.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 1.0256 -3.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1432 -0.1277 0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1087 -2.5081 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6532 1.9643 3.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1399 2.3435 2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3243 0.7805 2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0009 4.3895 1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6215 3.8176 2.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3869 4.2608 0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1279 4.2946 -5.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5706 5.1580 -5.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4884 4.6038 -6.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1478 -2.6106 0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0255 -3.8060 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 32 1 0 0 0 0 16 21 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > PYRILAMINE > DISCONTINUED > 100 $$$$ edesign 28 28 0 0 0 0 0 0 0 0 0 -0.0164 1.3548 0.0095 O 0 0 0 0 0 0 0 0 0 0.0627 -2.7936 2.3946 N 0 3 0 0 0 0 0 0 0 0.0791 -4.2359 2.1161 C 0 0 0 0 0 0 0 0 0 0.0412 -2.0864 1.1888 C 0 0 0 0 0 0 0 0 0 -1.1334 -2.4600 3.1793 C 0 0 0 0 0 0 0 0 0 1.2651 -2.4281 3.1552 C 0 0 0 0 0 0 0 0 0 0.1026 -5.0099 3.4357 C 0 0 0 0 0 0 0 0 0 0.0230 -0.7054 1.1991 C 0 0 0 0 0 0 0 0 0 0.0435 -2.7701 -0.0132 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0.0232 -2.0737 -1.2073 C 0 0 0 0 0 0 0 0 0 -0.0004 -0.6923 -1.2023 C 0 0 0 0 0 0 0 0 0 -0.8131 -4.5071 1.5517 H 0 0 0 0 0 0 0 0 0 0.9666 -4.4835 1.5338 H 0 0 0 0 0 0 0 0 0 -1.1166 -3.0114 4.1194 H 0 0 0 0 0 0 0 0 0 -1.1456 -1.3898 3.3860 H 0 0 0 0 0 0 0 0 0 -2.0256 -2.7312 2.6149 H 0 0 0 0 0 0 0 0 0 2.1527 -2.6757 2.5729 H 0 0 0 0 0 0 0 0 0 1.2530 -1.3579 3.3618 H 0 0 0 0 0 0 0 0 0 1.2819 -2.9795 4.0953 H 0 0 0 0 0 0 0 0 0 0.1148 -6.0800 3.2291 H 0 0 0 0 0 0 0 0 0 0.9948 -4.7386 4.0001 H 0 0 0 0 0 0 0 0 0 -0.7849 -4.7623 4.0180 H 0 0 0 0 0 0 0 0 0 0.0246 -0.1718 2.1381 H 0 0 0 0 0 0 0 0 0 0.0620 -3.8500 -0.0192 H 0 0 0 0 0 0 0 0 0 0.0251 -2.6100 -2.1447 H 0 0 0 0 0 0 0 0 0 -0.0167 -0.1487 -2.1354 H 0 0 0 0 0 0 0 0 0 0.9055 1.6468 0.0023 H 0 0 0 0 0 0 0 0 0 1 10 1 0 2 0 0 1 28 1 0 2 0 0 2 3 1 0 2 0 0 2 4 1 0 2 0 0 2 5 1 0 2 0 0 2 6 1 0 2 0 0 3 7 1 0 2 0 0 3 13 1 0 2 0 0 3 14 1 0 2 0 0 4 8 2 0 2 0 0 4 9 1 0 2 0 0 5 15 1 0 2 0 0 5 16 1 0 2 0 0 5 17 1 0 2 0 0 6 18 1 0 2 0 0 6 19 1 0 2 0 0 6 20 1 0 2 0 0 7 21 1 0 2 0 0 7 22 1 0 2 0 0 7 23 1 0 2 0 0 8 10 1 0 2 0 0 8 24 1 0 2 0 0 9 11 2 0 2 0 0 9 25 1 0 2 0 0 10 12 2 0 2 0 0 11 12 1 0 2 0 0 11 26 1 0 2 0 0 12 27 1 0 2 0 0 M END M CHG 1 2 1 > EDROPHONIUM > 101 $$$$ -ISIS- 02210509232D 40 41 0 0 0 0 0 0 0 0 0 -5.0289 -2.1105 -2.8676 Br 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 0.8387 3.8875 1.2702 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -1.2282 -0.5193 -0.6995 C 0 0 0 0 0 0 0 0 0 0.0225 -0.5140 1.4200 C 0 0 0 0 0 0 0 0 0 1.3449 1.8564 -0.0008 C 0 0 0 0 0 0 0 0 0 1.3955 3.3855 0.0069 C 0 0 0 0 0 0 0 0 0 -1.1574 -1.6693 -1.4634 C 0 0 0 0 0 0 0 0 0 -2.4284 0.1551 -0.5742 C 0 0 0 0 0 0 0 0 0 0.8100 -1.6003 1.7526 C 0 0 0 0 0 0 0 0 0 -0.7421 0.1081 2.3892 C 0 0 0 0 0 0 0 0 0 1.8653 3.6730 2.2988 C 0 0 0 0 0 0 0 0 0 0.6907 5.3411 1.1183 C 0 0 0 0 0 0 0 0 0 -2.2854 -2.1419 -2.1073 C 0 0 0 0 0 0 0 0 0 -3.5571 -0.3171 -1.2174 C 0 0 0 0 0 0 0 0 0 0.8287 -2.0680 3.0533 C 0 0 0 0 0 0 0 0 0 -0.7234 -0.3596 3.6899 C 0 0 0 0 0 0 0 0 0 -3.4853 -1.4643 -1.9869 C 0 0 0 0 0 0 0 0 0 0.0601 -1.4492 4.0214 C 0 0 0 0 0 0 0 0 0 0.8920 -0.3525 -0.5222 H 0 0 0 0 0 0 0 0 0 1.8549 1.4715 0.8823 H 0 0 0 0 0 0 0 0 0 1.8379 1.4811 -0.8976 H 0 0 0 0 0 0 0 0 0 0.8104 3.7726 -0.8273 H 0 0 0 0 0 0 0 0 0 2.4298 3.7154 -0.0908 H 0 0 0 0 0 0 0 0 0 -0.2206 -2.1983 -1.5573 H 0 0 0 0 0 0 0 0 0 -2.4843 1.0508 0.0266 H 0 0 0 0 0 0 0 0 0 1.4105 -2.0837 0.9962 H 0 0 0 0 0 0 0 0 0 -1.3537 0.9597 2.1304 H 0 0 0 0 0 0 0 0 0 1.4971 4.0316 3.2600 H 0 0 0 0 0 0 0 0 0 2.0913 2.6090 2.3703 H 0 0 0 0 0 0 0 0 0 2.7693 4.2191 2.0294 H 0 0 0 0 0 0 0 0 0 0.0183 5.5529 0.2869 H 0 0 0 0 0 0 0 0 0 0.2784 5.7622 2.0353 H 0 0 0 0 0 0 0 0 0 1.6654 5.7868 0.9199 H 0 0 0 0 0 0 0 0 0 -2.2299 -3.0400 -2.7046 H 0 0 0 0 0 0 0 0 0 -4.4946 0.2101 -1.1198 H 0 0 0 0 0 0 0 0 0 1.4434 -2.9171 3.3130 H 0 0 0 0 0 0 0 0 0 -1.3204 0.1266 4.4472 H 0 0 0 0 0 0 0 0 0 0.0744 -1.8149 5.0375 H 0 0 0 0 0 0 0 0 0 1 19 1 0 2 0 0 2 4 1 0 2 0 0 2 7 1 0 2 0 0 3 8 1 0 2 0 0 3 13 1 0 2 0 0 3 14 1 0 2 0 0 4 5 1 0 2 0 0 4 6 1 0 2 0 0 4 21 1 0 2 0 0 5 9 2 0 2 0 0 5 10 1 0 2 0 0 6 11 2 0 2 0 0 6 12 1 0 2 0 0 7 8 1 0 2 0 0 7 22 1 0 2 0 0 7 23 1 0 2 0 0 8 24 1 0 2 0 0 8 25 1 0 2 0 0 9 15 1 0 2 0 0 9 26 1 0 2 0 0 10 16 2 0 2 0 0 10 27 1 0 2 0 0 11 17 1 0 2 0 0 11 28 1 0 2 0 0 12 18 2 0 2 0 0 12 29 1 0 2 0 0 13 30 1 0 2 0 0 13 31 1 0 2 0 0 13 32 1 0 2 0 0 14 33 1 0 2 0 0 14 34 1 0 2 0 0 14 35 1 0 2 0 0 15 19 2 0 2 0 0 15 36 1 0 2 0 0 16 19 1 0 2 0 0 16 37 1 0 2 0 0 17 20 2 0 2 0 0 17 38 1 0 2 0 0 18 20 1 0 2 0 0 18 39 1 0 2 0 0 20 40 1 0 2 0 0 M END > BROMODIPHENHYDRAMINE > DISCONTINUED > 102 $$$$ -ISIS- 02210509232D 55 57 0 0 0 0 0 0 0 0 0 -0.0899 1.3373 -0.0070 O 0 0 0 0 0 0 0 0 0 -0.7106 -2.2211 -2.2995 O 0 0 0 0 0 0 0 0 0 0.9740 -0.5983 0.0633 O 0 0 0 0 0 0 0 0 0 -5.7665 -1.2410 2.1173 O 0 0 0 0 0 0 0 0 0 -4.1060 -0.0338 2.9354 O 0 0 0 0 0 0 0 0 0 0.3213 -8.3735 -1.2087 N 0 0 0 0 0 0 0 0 0 -1.0863 -2.2091 -0.1103 N 0 0 0 0 0 0 0 0 0 2.5187 -8.0208 -3.4435 N 0 0 0 0 0 0 0 0 0 4.1168 -10.1238 -2.7193 N 0 0 0 0 0 0 0 0 0 5.9475 -9.0304 -3.6787 N 0 0 0 0 0 0 0 0 0 5.7312 -6.9437 -4.6971 N 0 0 0 0 0 0 0 0 0 3.6862 -5.7855 -4.8419 N 0 0 0 0 0 0 0 0 0 7.8028 -8.0010 -4.6108 N 0 0 0 0 0 0 0 0 0 -1.3685 -0.7716 -0.1225 C 0 0 0 0 0 0 0 0 0 -2.2704 -0.4189 1.0621 C 0 0 0 0 0 0 0 0 0 0.0534 -7.0091 -1.2203 C 0 0 0 0 0 0 0 0 0 -3.6295 -1.0997 0.8888 C 0 0 0 0 0 0 0 0 0 0.5484 -9.0861 -2.4684 C 0 0 0 0 0 0 0 0 0 -0.4814 -4.2902 -1.2435 C 0 0 0 0 0 0 0 0 0 -0.7656 -2.8427 -1.2558 C 0 0 0 0 0 0 0 0 0 0.1163 -6.2990 -2.4161 C 0 0 0 0 0 0 0 0 0 -0.2828 -6.3572 -0.0371 C 0 0 0 0 0 0 0 0 0 -0.0756 -0.0049 -0.0153 C 0 0 0 0 0 0 0 0 0 -0.1487 -4.9487 -2.4309 C 0 0 0 0 0 0 0 0 0 -0.5490 -5.0071 -0.0453 C 0 0 0 0 0 0 0 0 0 2.0171 -9.0566 -2.8046 C 0 0 0 0 0 0 0 0 0 0.3765 -9.0984 0.0632 C 0 0 0 0 0 0 0 0 0 -4.5178 -0.7523 2.0555 C 0 0 0 0 0 0 0 0 0 2.8311 -10.1266 -2.4363 C 0 0 0 0 0 0 0 0 0 3.8142 -7.9979 -3.7384 C 0 0 0 0 0 0 0 0 0 4.6464 -9.0832 -3.3663 C 0 0 0 0 0 0 0 0 0 4.4312 -6.8751 -4.4475 C 0 0 0 0 0 0 0 0 0 6.4523 -7.9945 -4.3183 C 0 0 0 0 0 0 0 0 0 -1.8712 -0.5079 -1.0530 H 0 0 0 0 0 0 0 0 0 -1.8069 -0.7630 1.9867 H 0 0 0 0 0 0 0 0 0 -2.4080 0.6615 1.1048 H 0 0 0 0 0 0 0 0 0 -4.0930 -0.7556 -0.0359 H 0 0 0 0 0 0 0 0 0 -3.4919 -2.1801 0.8460 H 0 0 0 0 0 0 0 0 0 -1.1302 -2.7050 0.7223 H 0 0 0 0 0 0 0 0 0 0.2200 -10.1204 -2.3651 H 0 0 0 0 0 0 0 0 0 -0.0167 -8.6035 -3.2658 H 0 0 0 0 0 0 0 0 0 0.3738 -6.8083 -3.3330 H 0 0 0 0 0 0 0 0 0 -0.3352 -6.9117 0.8883 H 0 0 0 0 0 0 0 0 0 -0.0960 -4.3977 -3.3582 H 0 0 0 0 0 0 0 0 0 -0.8054 -4.5011 0.8737 H 0 0 0 0 0 0 0 0 0 0.0960 -8.4282 0.8758 H 0 0 0 0 0 0 0 0 0 -0.3148 -9.9405 0.0317 H 0 0 0 0 0 0 0 0 0 1.3893 -9.4657 0.2284 H 0 0 0 0 0 0 0 0 0 2.4018 -10.9681 -1.9129 H 0 0 0 0 0 0 0 0 0 0.7397 1.8293 0.0618 H 0 0 0 0 0 0 0 0 0 -6.3364 -1.0180 2.8659 H 0 0 0 0 0 0 0 0 0 4.1121 -5.0510 -5.3111 H 0 0 0 0 0 0 0 0 0 2.7359 -5.7527 -4.6506 H 0 0 0 0 0 0 0 0 0 8.3528 -8.7549 -4.3461 H 0 0 0 0 0 0 0 0 0 8.2009 -7.2515 -5.0807 H 0 0 0 0 0 0 0 0 0 1 23 1 0 2 0 0 1 50 1 0 2 0 0 2 20 2 0 2 0 0 3 23 2 0 2 0 0 4 28 1 0 2 0 0 4 51 1 0 2 0 0 5 28 2 0 2 0 0 6 16 1 0 2 0 0 6 18 1 0 2 0 0 6 27 1 0 2 0 0 14 7 1 0 2 0 0 7 20 1 0 2 0 0 7 39 1 0 2 0 0 8 26 1 0 2 0 0 8 30 2 0 2 0 0 9 29 1 0 2 0 0 9 31 2 0 2 0 0 10 31 1 0 2 0 0 10 33 2 0 2 0 0 11 32 2 0 2 0 0 11 33 1 0 2 0 0 12 32 1 0 2 0 0 12 52 1 0 2 0 0 12 53 1 0 2 0 0 13 33 1 0 2 0 0 13 54 1 0 2 0 0 13 55 1 0 2 0 0 14 15 1 0 2 0 0 14 23 1 0 2 0 0 14 34 1 0 2 0 0 15 17 1 0 2 0 0 15 35 1 0 2 0 0 15 36 1 0 2 0 0 16 21 2 0 2 0 0 16 22 1 0 2 0 0 17 28 1 0 2 0 0 17 37 1 0 2 0 0 17 38 1 0 2 0 0 18 26 1 0 2 0 0 18 40 1 0 2 0 0 18 41 1 0 2 0 0 19 20 1 0 2 0 0 19 24 2 0 2 0 0 19 25 1 0 2 0 0 21 24 1 0 2 0 0 21 42 1 0 2 0 0 22 25 2 0 2 0 0 22 43 1 0 2 0 0 24 44 1 0 2 0 0 25 45 1 0 2 0 0 26 29 2 0 2 0 0 27 46 1 0 2 0 0 27 47 1 0 2 0 0 27 48 1 0 2 0 0 29 49 1 0 2 0 0 30 31 1 0 2 0 0 30 32 1 0 2 0 0 M END > METHOTREXATE > 103 $$$$ edesign 48 50 0 0 0 0 0 0 0 0999 V2000 -0.2844 -6.8524 -0.9353 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9487 1.2234 -0.7824 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9684 -6.2799 4.6533 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9855 -3.1136 -6.1546 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1019 -4.2866 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3252 -2.8334 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4440 -4.8127 1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3978 -5.1373 -1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8147 -4.6060 -2.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6212 -2.3370 -0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 -5.4235 1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7592 -1.9543 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2920 -4.6944 2.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8252 -0.9821 -0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2044 -5.9120 2.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5469 -0.6007 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2203 -5.1855 3.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0813 -3.5808 -3.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9426 -5.1278 -3.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7435 -0.1114 -0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4668 -5.7971 3.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4762 -3.0868 -4.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3287 -4.6265 -4.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6002 -3.6047 -4.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3373 1.8456 -0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9921 -6.0165 5.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1564 -3.8366 -6.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4630 -3.0136 -0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2731 -5.5135 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 -2.3340 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2615 -4.2185 2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8277 -0.5974 -0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1752 -6.3850 2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3853 0.0801 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3484 -5.0940 4.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7925 -3.1773 -2.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5094 -5.9225 -2.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0890 -2.2953 -4.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1992 -5.0286 -4.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 1.6327 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 1.4555 -1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2229 2.9233 -0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0591 -6.5181 5.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3521 -6.3881 6.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 -4.9422 5.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5043 -3.4754 -7.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9206 -4.8983 -6.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9373 -3.6874 -5.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 20 1 0 0 0 0 2 25 1 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 24 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 18 2 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 28 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 12 16 2 0 0 0 0 12 30 1 0 0 0 0 13 17 2 0 0 0 0 13 31 1 0 0 0 0 14 20 2 0 0 0 0 14 32 1 0 0 0 0 15 21 2 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 17 21 1 0 0 0 0 17 35 1 0 0 0 0 18 22 1 0 0 0 0 18 36 1 0 0 0 0 19 23 2 0 0 0 0 19 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > CHLOROTRIANISENE > DISCONTINUED > 104 $$$$ -ISIS- 02210509232D 57 59 0 0 0 0 0 0 0 0999 -0.0057 1.4153 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0738 0.0511 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3339 1.5316 0.6343 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1665 2.1689 0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2912 -0.5463 0.4179 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2436 2.0556 0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3993 0.2177 0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0570 -0.7116 0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9256 2.4447 7.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9747 3.6257 8.5082 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 1.2626 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7467 3.6433 10.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2970 3.3655 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2561 3.6620 9.9454 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5619 6.1579 11.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1207 3.3909 0.4617 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6423 2.4081 6.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2531 -0.0809 -0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2408 3.6707 11.4139 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1149 1.4093 8.4695 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7836 1.0209 1.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8430 2.3050 2.3306 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2326 6.3436 11.0405 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4971 3.6038 9.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6097 -0.3954 0.8166 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3693 3.9278 -0.3697 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2935 6.9991 11.4949 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6672 4.9390 10.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5911 1.1839 5.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4302 3.5980 5.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1100 2.3395 3.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 4.9001 10.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1661 3.5606 4.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3265 1.1531 4.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3632 -1.5136 0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0633 -1.6524 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8238 4.4517 8.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3067 1.7924 -0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3851 3.9146 -0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8067 2.7928 10.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0990 0.0850 -1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1197 -0.7245 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1973 3.6587 11.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7424 0.5109 1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9993 0.4032 2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6959 3.1313 1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1396 7.1507 11.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4061 0.1389 0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6699 -1.3635 0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0495 5.8054 10.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9521 5.0101 11.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7586 0.2632 6.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4739 4.5457 6.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8570 4.8290 9.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7596 4.0337 10.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0025 4.4796 3.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2865 0.2076 3.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 7 2 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 35 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 25 1 0 0 0 0 8 18 1 0 0 0 0 8 36 1 0 0 0 0 9 17 1 0 0 0 0 9 10 1 0 0 0 0 9 20 2 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 11 18 1 0 0 0 0 11 21 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 24 2 0 0 0 0 13 26 2 0 0 0 0 13 39 1 0 0 0 0 14 28 1 0 0 0 0 14 40 1 0 0 0 0 15 32 1 0 0 0 0 15 23 1 0 0 0 0 15 27 2 0 0 0 0 17 29 1 0 0 0 0 17 30 2 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 31 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 28 32 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 34 2 0 0 0 0 29 52 1 0 0 0 0 30 33 1 0 0 0 0 30 53 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > LEUCOVORIN > 105 $$$$ edesign 45 47 0 0 0 0 0 0 0 0 0 -0.0178 1.4635 0.0101 N 0 3 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.3526 1.9888 -0.0002 C 0 0 0 0 0 0 0 0 0 0.5930 -0.5145 1.3211 C 0 0 0 0 0 0 0 0 0 2.0470 1.6311 1.3188 C 0 0 0 0 0 0 0 0 0 1.9492 0.1321 1.5133 C 0 0 0 0 0 0 0 0 0 -0.7334 1.9471 -1.1782 C 0 0 0 0 0 0 0 0 0 -0.7105 1.9342 1.2169 C 0 0 0 0 0 0 0 0 0 3.0229 -0.5951 1.8436 C 0 0 0 0 0 0 0 0 0 4.3383 0.0651 2.0252 C 0 0 0 0 0 0 0 0 0 2.8973 -2.0612 2.0281 C 0 0 0 0 0 0 0 0 0 4.9474 0.0781 3.2790 C 0 0 0 0 0 0 0 0 0 3.5577 -2.9340 1.1649 C 0 0 0 0 0 0 0 0 0 4.9731 0.6699 0.9416 C 0 0 0 0 0 0 0 0 0 2.1231 -2.5716 3.0688 C 0 0 0 0 0 0 0 0 0 6.1715 0.6940 3.4421 C 0 0 0 0 0 0 0 0 0 3.4371 -4.2974 1.3413 C 0 0 0 0 0 0 0 0 0 6.1971 1.2828 1.1166 C 0 0 0 0 0 0 0 0 0 2.0098 -3.9368 3.2355 C 0 0 0 0 0 0 0 0 0 6.7941 1.2977 2.3643 C 0 0 0 0 0 0 0 0 0 2.6627 -4.7983 2.3724 C 0 0 0 0 0 0 0 0 0 -1.0146 -0.3806 -0.1104 H 0 0 0 0 0 0 0 0 0 0.6133 -0.3546 -0.8296 H 0 0 0 0 0 0 0 0 0 1.9038 1.5498 -0.8317 H 0 0 0 0 0 0 0 0 0 1.3254 3.0725 -0.1142 H 0 0 0 0 0 0 0 0 0 -0.0640 -0.2437 2.1476 H 0 0 0 0 0 0 0 0 0 0.7048 -1.5980 1.2792 H 0 0 0 0 0 0 0 0 0 3.0947 1.9287 1.2753 H 0 0 0 0 0 0 0 0 0 1.5529 2.1422 2.1450 H 0 0 0 0 0 0 0 0 0 -1.7556 1.5687 -1.1658 H 0 0 0 0 0 0 0 0 0 -0.7494 3.0370 -1.1742 H 0 0 0 0 0 0 0 0 0 -0.2263 1.5945 -2.0763 H 0 0 0 0 0 0 0 0 0 -0.1864 1.5720 2.1013 H 0 0 0 0 0 0 0 0 0 -0.7265 3.0241 1.2249 H 0 0 0 0 0 0 0 0 0 -1.7328 1.5559 1.2200 H 0 0 0 0 0 0 0 0 0 4.4620 -0.3926 4.1212 H 0 0 0 0 0 0 0 0 0 4.1622 -2.5441 0.3593 H 0 0 0 0 0 0 0 0 0 4.5080 0.6586 -0.0331 H 0 0 0 0 0 0 0 0 0 1.6131 -1.8999 3.7435 H 0 0 0 0 0 0 0 0 0 6.6442 0.7050 4.4131 H 0 0 0 0 0 0 0 0 0 3.9480 -4.9746 0.6729 H 0 0 0 0 0 0 0 0 0 6.6900 1.7515 0.2776 H 0 0 0 0 0 0 0 0 0 1.4104 -4.3334 4.0417 H 0 0 0 0 0 0 0 0 0 7.7521 1.7785 2.4966 H 0 0 0 0 0 0 0 0 0 2.5712 -5.8660 2.5067 H 0 0 0 0 0 0 0 0 0 1 2 1 0 2 0 0 1 3 1 0 2 0 0 1 7 1 0 2 0 0 1 8 1 0 2 0 0 2 4 1 0 2 0 0 2 22 1 0 2 0 0 2 23 1 0 2 0 0 3 5 1 0 2 0 0 3 24 1 0 2 0 0 3 25 1 0 2 0 0 4 6 1 0 2 0 0 4 26 1 0 2 0 0 4 27 1 0 2 0 0 5 6 1 0 2 0 0 5 28 1 0 2 0 0 5 29 1 0 2 0 0 6 9 2 0 2 0 0 7 30 1 0 2 0 0 7 31 1 0 2 0 0 7 32 1 0 2 0 0 8 33 1 0 2 0 0 8 34 1 0 2 0 0 8 35 1 0 2 0 0 9 10 1 0 2 0 0 9 11 1 0 2 0 0 10 12 2 0 2 0 0 10 14 1 0 2 0 0 11 13 2 0 2 0 0 11 15 1 0 2 0 0 12 16 1 0 2 0 0 12 36 1 0 2 0 0 13 17 1 0 2 0 0 13 37 1 0 2 0 0 14 18 2 0 2 0 0 14 38 1 0 2 0 0 15 19 2 0 2 0 0 15 39 1 0 2 0 0 16 20 2 0 2 0 0 16 40 1 0 2 0 0 17 21 2 0 2 0 0 17 41 1 0 2 0 0 18 20 1 0 2 0 0 18 42 1 0 2 0 0 19 21 1 0 2 0 0 19 43 1 0 2 0 0 20 44 1 0 2 0 0 21 45 1 0 2 0 0 M END > DIPHEMANIL > DISCONTINUED > 106 $$$$ edesign 27 28 0 0 0 0 0 0 0 0999 V2000 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2142 3.0823 -0.0313 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4117 -0.5257 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 1.8355 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0716 -0.7585 -1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0468 -0.7767 1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5773 3.1900 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 0.8999 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3685 -1.2369 -1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3436 -1.2552 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0053 -1.4830 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8941 3.6072 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6196 1.3171 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9179 2.6716 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5740 -0.5663 -2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5295 -0.5993 2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7801 3.9185 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0705 -0.1548 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8843 -1.4181 -2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8396 -1.4516 2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1264 4.6619 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4168 0.5885 -0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0187 -1.8564 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4896 3.1623 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 15 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 7 11 2 0 0 0 0 7 19 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 14 2 0 0 0 0 9 21 1 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 26 1 0 0 0 0 13 15 2 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 M END > MONOBENZONE > DISCONTINUED > 107 $$$$ -ISIS- 02210509232D 56 59 0 0 0 0 0 0 0 0 0 -0.4612 1.7041 1.2821 O 0 0 0 0 0 0 0 0 0 -3.9672 -1.7701 1.9755 O 0 0 0 0 0 0 0 0 0 1.1618 -1.2778 1.9889 O 0 0 0 0 0 0 0 0 0 1.1499 -0.5316 4.4844 O 0 0 0 0 0 0 0 0 0 -9.2625 -1.0622 -1.9133 O 0 0 0 0 0 0 0 0 0 -1.7079 -0.3495 0.9538 C 0 0 0 0 0 0 0 0 0 -2.0099 -0.2705 -0.5669 C 0 0 0 0 0 0 0 0 0 -3.1909 -1.1845 -0.8366 C 0 0 0 0 0 0 0 0 0 -4.4011 -0.6045 -0.0849 C 0 0 0 0 0 0 0 0 0 -0.3312 0.2966 1.0718 C 0 0 0 0 0 0 0 0 0 -2.8458 0.3487 1.6736 C 0 0 0 0 0 0 0 0 0 -5.5988 -1.5316 -0.2978 C 0 0 0 0 0 0 0 0 0 -4.1210 -0.4675 1.4085 C 0 0 0 0 0 0 0 0 0 -0.6728 -0.7108 -1.1725 C 0 0 0 0 0 0 0 0 0 0.3693 0.0188 -0.2815 C 0 0 0 0 0 0 0 0 0 -3.4844 -1.2324 -2.3363 C 0 0 0 0 0 0 0 0 0 -1.6330 -1.8134 1.3925 C 0 0 0 0 0 0 0 0 0 -5.8332 -1.7115 -1.7654 C 0 0 0 0 0 0 0 0 0 -4.6590 -2.1787 -2.6090 C 0 0 0 0 0 0 0 0 0 -6.8003 -1.0888 0.5007 C 0 0 0 0 0 0 0 0 0 -5.1962 -2.9002 0.2553 C 0 0 0 0 0 0 0 0 0 0.4446 -0.3299 2.2017 C 0 0 0 0 0 0 0 0 0 -7.7283 -0.1796 -0.3041 C 0 0 0 0 0 0 0 0 0 -6.9908 -1.4524 -2.3676 C 0 0 0 0 0 0 0 0 0 -8.1065 -0.9193 -1.5735 C 0 0 0 0 0 0 0 0 0 0.3252 0.2265 3.5971 C 0 0 0 0 0 0 0 0 0 -2.2500 0.7531 -0.8545 H 0 0 0 0 0 0 0 0 0 -2.9728 -2.1852 -0.4637 H 0 0 0 0 0 0 0 0 0 -4.6345 0.3816 -0.4864 H 0 0 0 0 0 0 0 0 0 -2.6426 0.3825 2.7440 H 0 0 0 0 0 0 0 0 0 -2.9652 1.3603 1.2855 H 0 0 0 0 0 0 0 0 0 -4.9659 0.0300 1.8846 H 0 0 0 0 0 0 0 0 0 -0.5534 -1.7918 -1.0992 H 0 0 0 0 0 0 0 0 0 -0.5918 -0.3821 -2.2086 H 0 0 0 0 0 0 0 0 0 0.6682 0.9576 -0.7477 H 0 0 0 0 0 0 0 0 0 1.2409 -0.6174 -0.1279 H 0 0 0 0 0 0 0 0 0 -3.7364 -0.2319 -2.6879 H 0 0 0 0 0 0 0 0 0 -2.6015 -1.5892 -2.8666 H 0 0 0 0 0 0 0 0 0 -0.7230 -2.2650 0.9974 H 0 0 0 0 0 0 0 0 0 -1.6218 -1.8664 2.4811 H 0 0 0 0 0 0 0 0 0 -2.5008 -2.3517 1.0114 H 0 0 0 0 0 0 0 0 0 -4.9253 -2.1425 -3.6653 H 0 0 0 0 0 0 0 0 0 -4.3859 -3.1966 -2.3306 H 0 0 0 0 0 0 0 0 0 -7.3575 -1.9700 0.8188 H 0 0 0 0 0 0 0 0 0 -6.4583 -0.5510 1.3850 H 0 0 0 0 0 0 0 0 0 -5.2905 -2.8953 1.3412 H 0 0 0 0 0 0 0 0 0 -5.8483 -3.6671 -0.1626 H 0 0 0 0 0 0 0 0 0 -4.1629 -3.1131 -0.0187 H 0 0 0 0 0 0 0 0 0 0.4351 2.0606 1.3492 H 0 0 0 0 0 0 0 0 0 -8.6242 0.0414 0.2761 H 0 0 0 0 0 0 0 0 0 -7.2118 0.7467 -0.5558 H 0 0 0 0 0 0 0 0 0 -3.7917 -1.6456 2.9183 H 0 0 0 0 0 0 0 0 0 -7.1090 -1.6313 -3.4261 H 0 0 0 0 0 0 0 0 0 -0.7126 0.1660 3.9248 H 0 0 0 0 0 0 0 0 0 0.6476 1.2678 3.6019 H 0 0 0 0 0 0 0 0 0 1.0445 -0.1437 5.3639 H 0 0 0 0 0 0 0 0 0 10 1 1 0 2 0 0 1 49 1 0 2 0 0 13 2 1 0 2 0 0 2 52 1 0 2 0 0 3 22 2 0 2 0 0 4 26 1 0 2 0 0 4 56 1 0 2 0 0 5 25 2 0 2 0 0 6 7 1 0 2 0 0 6 10 1 0 2 0 0 6 11 1 0 2 0 0 6 17 1 0 2 0 0 7 8 1 0 2 0 0 7 14 1 0 2 0 0 7 27 1 0 2 0 0 8 9 1 0 2 0 0 8 16 1 0 2 0 0 8 28 1 0 2 0 0 9 12 1 0 2 0 0 9 13 1 0 2 0 0 9 29 1 0 2 0 0 10 15 1 0 2 0 0 10 22 1 0 2 0 0 11 13 1 0 2 0 0 11 30 1 0 2 0 0 11 31 1 0 2 0 0 12 18 1 0 2 0 0 12 20 1 0 2 0 0 12 21 1 0 2 0 0 13 32 1 0 2 0 0 14 15 1 0 2 0 0 14 33 1 0 2 0 0 14 34 1 0 2 0 0 15 35 1 0 2 0 0 15 36 1 0 2 0 0 16 19 1 0 2 0 0 16 37 1 0 2 0 0 16 38 1 0 2 0 0 17 39 1 0 2 0 0 17 40 1 0 2 0 0 17 41 1 0 2 0 0 18 19 1 0 2 0 0 18 24 2 0 2 0 0 19 42 1 0 2 0 0 19 43 1 0 2 0 0 20 23 1 0 2 0 0 20 44 1 0 2 0 0 20 45 1 0 2 0 0 21 46 1 0 2 0 0 21 47 1 0 2 0 0 21 48 1 0 2 0 0 22 26 1 0 2 0 0 23 25 1 0 2 0 0 23 50 1 0 2 0 0 23 51 1 0 2 0 0 24 25 1 0 2 0 0 24 53 1 0 2 0 0 26 54 1 0 2 0 0 26 55 1 0 2 0 0 M END > HYDROCORTISONE > 108 $$$$ -ISIS- 02210509232D 61 64 0 0 0 0 0 0 0 0999 -0.5483 2.1960 0.2735 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1844 0.9004 0.7662 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1077 5.4051 -0.5841 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6512 2.9567 -0.5542 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9673 1.8610 0.2427 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4720 4.2718 0.2232 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5392 5.0691 -0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7209 3.4145 1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 4.5838 0.4689 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5550 0.7295 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5623 5.8510 -0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2408 -0.2289 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 0.4706 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1399 2.6422 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8723 6.7513 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8246 3.7349 -1.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3003 7.1034 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1589 1.3921 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7642 1.2832 0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6843 0.1487 -0.8874 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9561 0.9913 0.0957 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2500 1.9958 1.5791 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0691 8.0412 0.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2684 0.9014 2.1928 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0387 2.5084 -1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0126 7.1560 0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6364 4.8486 -0.7833 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3880 5.4387 -1.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3959 1.0891 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9847 4.1815 1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3695 1.8212 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1911 3.0355 -1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7804 3.6451 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2751 3.2291 2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0763 5.4700 1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5726 5.5689 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1028 -0.8187 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7584 -0.8684 -0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8061 0.5452 -1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8924 -0.0579 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6015 2.5935 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2575 1.6811 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7733 7.5028 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 6.7138 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4231 3.7361 -2.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8998 3.5582 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8505 0.8238 1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6580 2.3624 0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6763 0.0630 2.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0513 2.9092 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3778 3.2432 -1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0365 1.5952 -1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8472 8.1683 1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0690 6.4609 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5642 5.0414 -0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4264 5.9392 -1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9971 5.9812 -2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2279 4.4195 -2.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1177 0.5425 -1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0785 0.4836 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8861 2.0222 -0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 1 25 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 6 1 0 0 0 0 4 32 1 0 0 0 0 5 13 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 30 1 0 0 0 0 7 11 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 27 1 0 0 0 0 9 35 1 0 0 0 0 10 19 1 0 0 0 0 10 20 2 0 0 0 0 11 17 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 26 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 26 1 0 0 0 0 17 23 2 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 18 29 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > HYDROCORTISONE ACETATE > 109 $$$$ -ISIS- 02210509232D 70 73 0 0 0 0 0 0 0 0999 0.3560 0.7059 0.5558 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1121 -0.3857 -3.4849 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2825 1.1370 1.8721 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1121 1.2077 -1.8518 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6067 1.2820 -0.5173 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3408 -0.2801 -2.1683 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3655 0.3461 -4.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4589 -0.7873 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1244 -0.9781 -1.0612 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0195 -0.2096 -5.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7799 1.3793 2.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 2.4549 1.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 2.6928 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7434 1.8466 -2.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 -1.8137 -3.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0018 1.7955 -4.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2584 -1.6338 -5.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2449 2.4846 3.0553 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3434 -2.0965 -7.0535 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2163 0.1252 2.3334 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 1.3506 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 -2.4916 -4.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4477 -0.4407 -1.0166 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 0.3689 -3.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2620 0.2422 3.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 0.7402 4.7501 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9344 0.3331 3.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 -0.7622 3.9926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5173 -0.2696 5.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4111 -1.3817 5.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1137 -0.8891 7.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8751 1.3984 4.0152 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5362 0.7140 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0716 1.7211 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6235 -0.7767 -2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0693 -1.2494 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5362 -1.2321 0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1807 -2.0435 -1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5291 0.3781 -6.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0867 2.3564 1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5883 3.2811 2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 3.3441 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7782 3.1080 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6848 1.3040 -3.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9484 2.8849 -2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4383 -1.8250 -4.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5684 -2.3749 -2.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9024 2.4018 -4.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6490 2.1668 -5.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0398 1.3323 -0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6927 2.3827 0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4596 0.7960 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7788 -3.4856 -4.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5137 -2.5670 -4.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9240 -0.9275 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2353 1.2680 -2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1282 -0.2709 -2.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8479 0.6473 -4.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4117 -0.2164 4.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7591 -0.5015 3.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4653 -0.0174 5.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5607 -1.0338 3.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2050 -1.6338 4.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7714 0.0020 6.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1271 0.6019 5.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1570 -1.6533 5.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8014 -2.2532 6.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3677 -0.6175 7.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7234 -0.0175 6.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7504 -1.6813 7.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 21 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 2 24 1 0 0 0 0 2 6 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 20 1 0 0 0 0 4 14 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 13 1 0 0 0 0 5 33 1 0 0 0 0 6 9 1 0 0 0 0 6 35 1 0 0 0 0 7 10 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 23 1 0 0 0 0 9 38 1 0 0 0 0 10 17 1 0 0 0 0 10 39 1 0 0 0 0 11 18 2 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 22 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 22 1 0 0 0 0 17 19 2 0 0 0 0 20 27 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 27 32 2 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 31 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 M END > HYDROCORTISONE VALERATE > 110 $$$$ -ISIS- 02210509232D 67 70 0 0 0 0 0 0 0 0999 -0.1385 1.6251 0.1638 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4283 0.1894 0.5888 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6611 5.4011 -0.6052 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7581 2.9165 -0.7511 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4048 1.6439 -0.0034 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3639 4.1021 0.1461 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1007 5.4166 -1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4954 2.7111 1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1137 4.0563 0.5219 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9525 6.3853 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7757 -0.2460 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6937 -0.6628 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 0.0741 2.0355 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6503 0.3351 -0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 2.9571 -1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 6.6134 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5298 -1.1263 2.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6118 4.2292 -1.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4869 7.4950 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8620 -0.8051 -0.9938 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6158 -2.1213 1.9381 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0242 8.5827 0.1357 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8089 1.9126 -1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2951 7.2017 1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9003 4.2539 -0.6547 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 5.3615 -1.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0155 0.0165 0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1425 -0.5864 0.2497 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 -1.2328 4.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7574 -2.6995 4.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 -2.8077 6.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2065 2.9551 -1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 1.6283 0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 4.0661 1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5654 2.6885 1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 2.5662 2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3259 4.8584 1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9733 6.3565 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2323 -1.2152 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 -1.3533 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3848 0.4438 -1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6873 0.0164 -0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8066 2.9480 -0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5411 2.0832 -1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8628 7.3738 -0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3507 6.3293 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1317 4.2075 -2.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6928 4.3022 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8760 2.0739 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3665 2.8049 -1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 1.0640 -1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9448 8.1236 1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5768 6.4829 1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 4.2189 -0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1986 5.6260 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2452 6.0727 -2.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8699 4.3577 -2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8919 -0.4088 1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1760 1.0915 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9126 -0.3952 0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3366 -0.8439 4.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4324 -0.6539 4.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 -3.0884 4.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0874 -3.2784 4.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1082 -2.4188 6.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6608 -2.2288 6.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 -3.8526 6.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 1 23 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 16 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 32 1 0 0 0 0 4 6 1 0 0 0 0 5 14 1 0 0 0 0 5 33 1 0 0 0 0 6 9 1 0 0 0 0 6 34 1 0 0 0 0 7 10 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 25 1 0 0 0 0 9 37 1 0 0 0 0 10 19 1 0 0 0 0 10 38 1 0 0 0 0 11 20 2 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 24 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 21 2 0 0 0 0 17 29 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 24 1 0 0 0 0 19 22 2 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 M END > HYDROCORTISONE BUTYRATE > 111 $$$$ -ISIS- 02210509232D 29 29 0 0 0 0 0 0 0 0999 -0.0178 1.4648 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4175 1.9944 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3971 3.5012 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7578 1.9716 -1.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7340 1.9582 1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 -0.4453 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3992 4.1859 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 4.1988 -1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3804 5.5681 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3633 5.5810 -1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 6.2656 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3872 -0.2839 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9447 1.6333 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9277 1.6428 -0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7804 1.5943 -1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7726 3.0615 -1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2476 1.6201 -2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 1.5971 2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7488 3.0481 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7566 1.5809 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 -1.5346 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8914 -0.0691 0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9084 -0.0596 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4151 3.6409 2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3852 3.6639 -2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 6.1030 2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3518 6.1260 -2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3453 7.3455 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 2 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 M END > MEPHENTERMINE > DISCONTINUED > 112 $$$$ -ISIS- 02210509232D 20 21 0 0 0 0 0 0 0 0999 -0.0158 1.3174 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0828 -0.6914 -0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 2.0140 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2171 2.0068 0.0187 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4066 1.2447 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3983 1.3206 0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2821 -0.1569 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 3.4104 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6472 1.8952 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 4.0119 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6881 3.2578 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2197 2.9767 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1345 2.0107 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4575 0.8428 -0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1610 -0.7844 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3928 4.0071 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5628 1.3225 -0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 5.0901 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6438 3.7607 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 3 2 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > HYDRALAZINE > 113 $$$$ -ISIS- 02210509232D 43 47 0 0 0 0 0 0 0 0 0 -0.3503 1.6379 0.5934 O 0 0 0 0 0 0 0 0 0 0.4882 1.4753 -1.5915 O 0 0 0 0 0 0 0 0 0 0.5344 4.5015 0.1587 O 0 0 0 0 0 0 0 0 0 2.9868 -1.2774 2.9180 N 0 0 0 0 0 0 0 0 0 1.0432 -0.0941 1.1596 C 0 0 0 0 0 0 0 0 0 1.9253 -1.2448 0.7338 C 0 0 0 0 0 0 0 0 0 3.2463 -1.1320 1.4789 C 0 0 0 0 0 0 0 0 0 -0.1966 0.1954 0.3238 C 0 0 0 0 0 0 0 0 0 0.7542 -0.2357 2.6571 C 0 0 0 0 0 0 0 0 0 1.8185 1.1831 0.9512 C 0 0 0 0 0 0 0 0 0 4.0408 0.1318 1.2013 C 0 0 0 0 0 0 0 0 0 2.1133 -0.1969 3.3733 C 0 0 0 0 0 0 0 0 0 3.1834 1.3353 0.9790 C 0 0 0 0 0 0 0 0 0 0.1328 0.1559 -1.1732 C 0 0 0 0 0 0 0 0 0 2.0490 -1.3657 -0.7395 C 0 0 0 0 0 0 0 0 0 0.8928 2.1703 0.6357 C 0 0 0 0 0 0 0 0 0 1.2337 -0.7668 -1.5489 C 0 0 0 0 0 0 0 0 0 4.2751 -1.0944 3.5999 C 0 0 0 0 0 0 0 0 0 3.6464 2.6225 0.7710 C 0 0 0 0 0 0 0 0 0 1.3739 3.4664 0.4293 C 0 0 0 0 0 0 0 0 0 2.7532 3.6500 0.5131 C 0 0 0 0 0 0 0 0 0 1.3493 5.6654 0.0065 C 0 0 0 0 0 0 0 0 0 1.4424 -2.1581 1.0812 H 0 0 0 0 0 0 0 0 0 3.8702 -1.9716 1.1724 H 0 0 0 0 0 0 0 0 0 -1.0624 -0.4032 0.6069 H 0 0 0 0 0 0 0 0 0 0.1299 0.5909 2.9964 H 0 0 0 0 0 0 0 0 0 0.2563 -1.1854 2.8529 H 0 0 0 0 0 0 0 0 0 4.6994 0.3236 2.0483 H 0 0 0 0 0 0 0 0 0 4.6541 -0.0288 0.3146 H 0 0 0 0 0 0 0 0 0 1.9536 -0.2959 4.4470 H 0 0 0 0 0 0 0 0 0 2.5951 0.7599 3.1723 H 0 0 0 0 0 0 0 0 0 -0.7642 -0.1448 -1.7147 H 0 0 0 0 0 0 0 0 0 2.8434 -1.9714 -1.1501 H 0 0 0 0 0 0 0 0 0 1.3681 -0.9584 -2.6032 H 0 0 0 0 0 0 0 0 0 4.5522 -0.0405 3.5763 H 0 0 0 0 0 0 0 0 0 4.1882 -1.4242 4.6352 H 0 0 0 0 0 0 0 0 0 5.0406 -1.6829 3.0941 H 0 0 0 0 0 0 0 0 0 4.7063 2.8266 0.8087 H 0 0 0 0 0 0 0 0 0 3.1464 4.6456 0.3697 H 0 0 0 0 0 0 0 0 0 0.6907 1.4242 -2.5356 H 0 0 0 0 0 0 0 0 0 2.0517 5.5125 -0.8129 H 0 0 0 0 0 0 0 0 0 0.7169 6.5256 -0.2128 H 0 0 0 0 0 0 0 0 0 1.9010 5.8458 0.9291 H 0 0 0 0 0 0 0 0 0 1 8 1 0 2 0 0 1 16 1 0 2 0 0 14 2 1 0 2 0 0 2 40 1 0 2 0 0 3 20 1 0 2 0 0 3 22 1 0 2 0 0 4 7 1 0 2 0 0 4 12 1 0 2 0 0 4 18 1 0 2 0 0 5 6 1 0 2 0 0 5 8 1 0 2 0 0 5 9 1 0 2 0 0 5 10 1 0 2 0 0 6 7 1 0 2 0 0 6 15 1 0 2 0 0 6 23 1 0 2 0 0 7 11 1 0 2 0 0 7 24 1 0 2 0 0 8 14 1 0 2 0 0 8 25 1 0 2 0 0 9 12 1 0 2 0 0 9 26 1 0 2 0 0 9 27 1 0 2 0 0 10 13 2 0 2 0 0 10 16 1 0 2 0 0 11 13 1 0 2 0 0 11 28 1 0 2 0 0 11 29 1 0 2 0 0 12 30 1 0 2 0 0 12 31 1 0 2 0 0 13 19 1 0 2 0 0 14 17 1 0 2 0 0 14 32 1 0 2 0 0 15 17 2 0 2 0 0 15 33 1 0 2 0 0 16 20 2 0 2 0 0 17 34 1 0 2 0 0 18 35 1 0 2 0 0 18 36 1 0 2 0 0 18 37 1 0 2 0 0 19 21 2 0 2 0 0 19 38 1 0 2 0 0 20 21 1 0 2 0 0 21 39 1 0 2 0 0 22 41 1 0 2 0 0 22 42 1 0 2 0 0 22 43 1 0 2 0 0 M END > CODEINE > 114 $$$$ edesign 43 45 0 0 0 0 0 0 0 0999 V2000 1.5845 3.0295 -0.4017 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5135 -1.6625 0.1799 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0235 1.4359 0.1138 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.0545 0.2847 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1519 0.6593 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7523 0.4775 -1.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2564 1.8803 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2204 -0.4884 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7468 -0.6850 -1.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3472 -0.8667 -3.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0999 2.2604 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1433 -0.6795 0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 -2.0293 -2.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2796 1.9354 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4740 -1.8140 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0391 3.4025 1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9490 -0.2783 1.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3866 2.7513 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6056 -2.5362 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1496 4.2143 1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0793 -1.0049 1.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3211 3.8909 0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4090 -2.1309 1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9415 0.7411 0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9563 0.2624 -2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2676 1.3914 -1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5428 -0.4699 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2315 -1.5989 -1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5512 -1.0819 -3.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 0.0471 -3.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1377 -1.8141 -2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8264 -2.9431 -2.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7695 -2.1587 -3.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3312 1.0457 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8471 -2.1309 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1245 3.6554 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6919 0.6007 2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3042 2.4993 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8635 -3.4184 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1031 5.1024 1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7062 -0.6937 2.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1881 4.5273 0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2933 -2.6974 1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 20 2 0 0 0 0 16 36 1 0 0 0 0 17 21 2 0 0 0 0 17 37 1 0 0 0 0 18 22 2 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > PHENYLBUTAZONE > DISCONTINUED > 115 $$$$ edesign 28 28 0 0 0 0 0 0 0 0999 V2000 -1.0258 -0.6468 0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6938 -0.2225 -0.0358 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 3.2794 0.0102 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3457 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3452 1.5580 -0.0124 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3567 -0.6868 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4492 -1.5911 1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 -1.5737 -1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5678 0.2266 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 -0.7364 2.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3377 -0.7012 -2.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 2.0694 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3069 2.0388 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 -2.2986 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3925 -2.1368 1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3710 -2.1195 -1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5984 -2.2813 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2106 -0.0289 2.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4381 -0.1906 2.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4473 -1.3806 3.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3942 -0.1554 -2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1668 0.0063 -2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3882 -1.3331 -3.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 2.1620 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6221 2.2051 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 2.9976 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0504 1.4295 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 13 2 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > METHARBITAL > DISCONTINUED > 116 $$$$ edesign 17 17 0 0 0 0 0 0 0 0999 V2000 2.2019 1.4583 -0.0111 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 1.3618 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0842 6.2703 0.0241 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1214 3.5328 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3109 4.2676 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0877 4.2349 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1414 2.0515 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2459 5.6475 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0601 5.6161 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2662 3.7639 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 3.7054 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1592 6.2238 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9887 6.1674 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8630 1.8353 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4041 -0.2934 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9603 -0.3071 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 M END > ISONIAZID > 117 $$$$ edesign 50 49 0 0 0 0 0 0 0 0 0 1.0778 0.0190 3.1445 O 0 0 0 0 0 0 0 0 0 3.4385 5.6155 2.1545 O 0 0 0 0 0 0 0 0 0 3.1589 0.6056 2.6881 O 0 0 0 0 0 0 0 0 0 1.3574 5.0289 2.6109 O 0 0 0 0 0 0 0 0 0 -0.7313 -2.1664 2.3920 N 0 3 0 0 0 0 0 0 0 4.7541 7.5766 0.3961 N 0 3 0 0 0 0 0 0 0 0.1987 -2.2194 3.5279 C 0 0 0 0 0 0 0 0 0 4.3177 7.8539 1.7711 C 0 0 0 0 0 0 0 0 0 -0.0319 -2.5764 1.1670 C 0 0 0 0 0 0 0 0 0 -1.8588 -3.0750 2.6395 C 0 0 0 0 0 0 0 0 0 -1.2333 -0.7950 2.2336 C 0 0 0 0 0 0 0 0 0 3.7203 8.0261 -0.5458 C 0 0 0 0 0 0 0 0 0 6.0075 8.2935 0.1262 C 0 0 0 0 0 0 0 0 0 4.9708 6.1328 0.2329 C 0 0 0 0 0 0 0 0 0 1.4411 -1.3854 3.2091 C 0 0 0 0 0 0 0 0 0 3.0752 7.0199 2.0899 C 0 0 0 0 0 0 0 0 0 1.6369 2.4002 2.8089 C 0 0 0 0 0 0 0 0 0 2.8794 3.2343 2.4901 C 0 0 0 0 0 0 0 0 0 2.0140 0.9427 2.8760 C 0 0 0 0 0 0 0 0 0 2.5024 4.6918 2.4230 C 0 0 0 0 0 0 0 0 0 -0.2897 -1.8189 4.4163 H 0 0 0 0 0 0 0 0 0 0.4919 -3.2534 3.7095 H 0 0 0 0 0 0 0 0 0 5.1171 7.5948 2.4653 H 0 0 0 0 0 0 0 0 0 4.0796 8.9130 1.8701 H 0 0 0 0 0 0 0 0 0 0.3406 -3.5940 1.2845 H 0 0 0 0 0 0 0 0 0 -0.7219 -2.5371 0.3241 H 0 0 0 0 0 0 0 0 0 0.8047 -1.9022 0.9833 H 0 0 0 0 0 0 0 0 0 -2.3778 -2.7708 3.5484 H 0 0 0 0 0 0 0 0 0 -2.5489 -3.0357 1.7966 H 0 0 0 0 0 0 0 0 0 -1.4864 -4.0926 2.7570 H 0 0 0 0 0 0 0 0 0 -0.4428 -0.1633 1.8285 H 0 0 0 0 0 0 0 0 0 -2.0833 -0.7957 1.5513 H 0 0 0 0 0 0 0 0 0 -1.5462 -0.4083 3.2035 H 0 0 0 0 0 0 0 0 0 3.5595 9.0973 -0.4247 H 0 0 0 0 0 0 0 0 0 4.0441 7.8203 -1.5660 H 0 0 0 0 0 0 0 0 0 2.7902 7.4941 -0.3455 H 0 0 0 0 0 0 0 0 0 6.7746 7.9599 0.8251 H 0 0 0 0 0 0 0 0 0 6.3313 8.0877 -0.8941 H 0 0 0 0 0 0 0 0 0 5.8467 9.3647 0.2473 H 0 0 0 0 0 0 0 0 0 4.0092 5.6196 0.2259 H 0 0 0 0 0 0 0 0 0 5.4885 5.9472 -0.7081 H 0 0 0 0 0 0 0 0 0 5.5754 5.7604 1.0599 H 0 0 0 0 0 0 0 0 0 1.8527 -1.6987 2.2497 H 0 0 0 0 0 0 0 0 0 2.1873 -1.5320 3.9900 H 0 0 0 0 0 0 0 0 0 2.3290 7.1665 1.3090 H 0 0 0 0 0 0 0 0 0 2.6636 7.3332 3.0493 H 0 0 0 0 0 0 0 0 0 1.2253 2.7136 3.7683 H 0 0 0 0 0 0 0 0 0 0.8907 2.5469 2.0280 H 0 0 0 0 0 0 0 0 0 3.6256 3.0876 3.2710 H 0 0 0 0 0 0 0 0 0 3.2910 2.9209 1.5307 H 0 0 0 0 0 0 0 0 0 1 15 1 0 2 0 0 1 19 1 0 2 0 0 2 16 1 0 2 0 0 2 20 1 0 2 0 0 3 19 2 0 2 0 0 4 20 2 0 2 0 0 5 7 1 0 2 0 0 5 9 1 0 2 0 0 5 10 1 0 2 0 0 5 11 1 0 2 0 0 6 8 1 0 2 0 0 6 12 1 0 2 0 0 6 13 1 0 2 0 0 6 14 1 0 2 0 0 7 15 1 0 2 0 0 7 21 1 0 2 0 0 7 22 1 0 2 0 0 8 16 1 0 2 0 0 8 23 1 0 2 0 0 8 24 1 0 2 0 0 9 25 1 0 2 0 0 9 26 1 0 2 0 0 9 27 1 0 2 0 0 10 28 1 0 2 0 0 10 29 1 0 2 0 0 10 30 1 0 2 0 0 11 31 1 0 2 0 0 11 32 1 0 2 0 0 11 33 1 0 2 0 0 12 34 1 0 2 0 0 12 35 1 0 2 0 0 12 36 1 0 2 0 0 13 37 1 0 2 0 0 13 38 1 0 2 0 0 13 39 1 0 2 0 0 14 40 1 0 2 0 0 14 41 1 0 2 0 0 14 42 1 0 2 0 0 15 43 1 0 2 0 0 15 44 1 0 2 0 0 16 45 1 0 2 0 0 16 46 1 0 2 0 0 17 18 1 0 2 0 0 17 19 1 0 2 0 0 17 47 1 0 2 0 0 17 48 1 0 2 0 0 18 20 1 0 2 0 0 18 49 1 0 2 0 0 18 50 1 0 2 0 0 M END M CHG 2 5 1 6 1 > SUCCINYLCHOLINE > 118 $$$$ -ISIS- 02210509232D 42 43 0 0 0 0 0 0 0 0 0 -0.0176 1.4478 0.0100 O 0 0 0 0 0 0 0 0 0 2.1998 1.5442 -0.0107 O 0 0 0 0 0 0 0 0 0 -1.2069 -0.1302 -2.1239 N 0 0 0 0 0 0 0 0 0 -2.4273 -0.6607 -2.7461 C 0 0 0 0 0 0 0 0 0 -2.7820 0.1818 -3.9730 C 0 0 0 0 0 0 0 0 0 -2.1927 -2.1109 -3.1738 C 0 0 0 0 0 0 0 0 0 -4.0531 -0.3708 -4.6210 C 0 0 0 0 0 0 0 0 0 -3.4638 -2.6635 -3.8218 C 0 0 0 0 0 0 0 0 0 -3.8185 -1.8210 -5.0487 C 0 0 0 0 0 0 0 0 0 -1.2470 -0.5271 -0.7102 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0.0228 -0.5218 1.4416 C 0 0 0 0 0 0 0 0 0 1.1397 2.1371 0.0027 C 0 0 0 0 0 0 0 0 0 1.1197 3.6142 0.0108 C 0 0 0 0 0 0 0 0 0 2.3174 4.3319 0.0032 C 0 0 0 0 0 0 0 0 0 -0.0971 4.2990 0.0203 C 0 0 0 0 0 0 0 0 0 2.2914 5.7111 0.0109 C 0 0 0 0 0 0 0 0 0 -0.1085 5.6784 0.0279 C 0 0 0 0 0 0 0 0 0 1.0821 6.3833 0.0266 C 0 0 0 0 0 0 0 0 0 -3.2473 -0.6216 -2.0290 H 0 0 0 0 0 0 0 0 0 -2.9492 1.2149 -3.6683 H 0 0 0 0 0 0 0 0 0 -1.9621 0.1426 -4.6901 H 0 0 0 0 0 0 0 0 0 -1.3727 -2.1501 -3.8909 H 0 0 0 0 0 0 0 0 0 -1.9400 -2.7111 -2.2998 H 0 0 0 0 0 0 0 0 0 -4.8731 -0.3316 -3.9039 H 0 0 0 0 0 0 0 0 0 -4.3058 0.2294 -5.4950 H 0 0 0 0 0 0 0 0 0 -3.2966 -3.6966 -4.1265 H 0 0 0 0 0 0 0 0 0 -4.2837 -2.6243 -3.1047 H 0 0 0 0 0 0 0 0 0 -4.7240 -2.2146 -5.5103 H 0 0 0 0 0 0 0 0 0 -2.9985 -1.8601 -5.7658 H 0 0 0 0 0 0 0 0 0 -0.4312 -0.6222 -2.5414 H 0 0 0 0 0 0 0 0 0 -2.1361 -0.1071 -0.2399 H 0 0 0 0 0 0 0 0 0 -1.2774 -1.6144 -0.6388 H 0 0 0 0 0 0 0 0 0 0.8920 -0.3525 -0.5222 H 0 0 0 0 0 0 0 0 0 0.0375 -1.6116 1.4356 H 0 0 0 0 0 0 0 0 0 0.9126 -0.1491 1.9490 H 0 0 0 0 0 0 0 0 0 -0.8671 -0.1733 1.9659 H 0 0 0 0 0 0 0 0 0 3.2620 3.8084 -0.0083 H 0 0 0 0 0 0 0 0 0 -1.0272 3.7501 0.0214 H 0 0 0 0 0 0 0 0 0 3.2171 6.2674 0.0050 H 0 0 0 0 0 0 0 0 0 -1.0490 6.2094 0.0353 H 0 0 0 0 0 0 0 0 0 1.0675 7.4632 0.0329 H 0 0 0 0 0 0 0 0 0 1 11 1 0 2 0 0 1 13 1 0 2 0 0 2 13 2 0 2 0 0 3 4 1 0 2 0 0 3 10 1 0 2 0 0 3 31 1 0 2 0 0 4 5 1 0 2 0 0 4 6 1 0 2 0 0 4 20 1 0 2 0 0 5 7 1 0 2 0 0 5 21 1 0 2 0 0 5 22 1 0 2 0 0 6 8 1 0 2 0 0 6 23 1 0 2 0 0 6 24 1 0 2 0 0 7 9 1 0 2 0 0 7 25 1 0 2 0 0 7 26 1 0 2 0 0 8 9 1 0 2 0 0 8 27 1 0 2 0 0 8 28 1 0 2 0 0 9 29 1 0 2 0 0 9 30 1 0 2 0 0 10 11 1 0 2 0 0 10 32 1 0 2 0 0 10 33 1 0 2 0 0 11 12 1 0 2 0 0 11 34 1 0 2 0 0 12 35 1 0 2 0 0 12 36 1 0 2 0 0 12 37 1 0 2 0 0 13 14 1 0 2 0 0 14 15 2 0 2 0 0 14 16 1 0 2 0 0 15 17 1 0 2 0 0 15 38 1 0 2 0 0 16 18 2 0 2 0 0 16 39 1 0 2 0 0 17 19 2 0 2 0 0 17 40 1 0 2 0 0 18 19 1 0 2 0 0 18 41 1 0 2 0 0 19 42 1 0 2 0 0 M END > HEXYLCAINE > DISCONTINUED > 119 $$$$ edesign 27 28 0 0 0 0 0 0 0 0999 V2000 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0717 3.9781 -2.8926 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.2549 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 1.8620 -1.3139 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7853 4.2809 -0.8838 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1097 2.9584 4.8238 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1031 5.4433 -1.2559 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 1.8752 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8324 0.9825 2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7572 3.1248 2.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 2.5950 3.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 1.3386 3.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4761 3.4872 3.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1564 3.2035 -1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 5.6623 -2.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2961 6.9601 -2.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 1.1845 -1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 0.0058 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0537 3.8180 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2546 0.6412 3.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3351 4.4631 3.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7384 2.3331 5.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9873 3.8360 5.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2711 7.2170 -2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 7.7507 -2.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3777 6.8512 -4.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 15 2 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 16 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 14 2 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 16 17 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > SULFAMETHIZOLE > DISCONTINUED > 120 $$$$ edesign 30 31 0 0 0 0 0 0 0 0999 V2000 1.4907 -6.6475 -0.0499 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0159 1.3193 0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2983 1.4329 -0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6457 -0.4981 -0.0350 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0421 3.4001 0.0099 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2277 -0.6655 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2868 -0.7850 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2929 -2.1469 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4028 0.1093 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8224 -2.8169 -1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 -2.8739 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7372 -1.0416 -1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1098 2.0183 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8808 -4.1955 -1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8928 -4.2523 1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4145 -4.9132 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 -1.7372 0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0535 -0.2149 0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1861 -2.2579 -1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4232 -2.3593 1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6694 -1.6064 -1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8928 -0.0894 -1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9705 -1.6117 -1.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2906 -4.7156 -1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5345 -4.8166 1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4503 0.0437 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7126 -1.4658 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1794 3.8433 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8574 3.9256 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 7 1 0 0 0 0 2 14 2 0 0 0 0 3 10 2 0 0 0 0 3 14 1 0 0 0 0 4 10 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 14 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 16 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 M END > PYRIMETHAMINE > 121 $$$$ edesign 37 37 0 0 0 0 0 0 0 0999 V2000 -0.1069 1.1252 0.5632 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9753 0.9529 1.3148 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8999 -0.4485 -1.1324 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9815 7.1739 0.1663 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7645 -0.6418 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1409 -1.1242 -1.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1128 0.9888 -1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3372 -0.2966 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1856 -1.2441 -3.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2725 1.4698 -0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0893 1.6603 0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3230 3.1034 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5638 3.6603 1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 3.9180 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7614 5.8126 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7779 5.0033 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5269 5.2603 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4678 0.0083 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9776 -1.6813 0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1729 -2.1193 -1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9978 -0.5451 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2071 1.5342 -1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3503 1.1672 -2.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3712 -0.8608 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2015 -0.5538 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3778 -1.8936 -3.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1430 -1.6678 -3.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0679 -0.2564 -3.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9747 1.4381 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5334 2.4924 -0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1355 0.8217 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3524 3.0333 1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6516 3.4903 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 5.4340 1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2577 5.8898 -0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8425 7.5591 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2742 7.7387 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 15 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 14 17 2 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > PROCAINE > DISCONTINUED > 122 $$$$ -ISIS- 02210509232D 43 44 0 0 0 0 0 0 0 0999 -0.0474 1.5268 0.0615 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5713 0.1715 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4096 1.4482 0.2312 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7477 1.4047 1.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2602 0.1853 2.2863 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0600 0.2382 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5880 0.2034 3.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3435 3.7565 -3.3012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2910 1.8539 -1.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0902 3.3129 -1.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9345 0.1816 -0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9258 0.1522 -0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 0.3798 1.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2403 -0.8625 4.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2760 1.2852 4.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2913 0.2135 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9253 0.4410 1.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6080 1.3012 5.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5747 -0.8417 5.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2553 0.2402 6.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7910 0.3603 0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3634 -0.4422 -0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0912 -0.2688 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8759 2.3232 -0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8287 1.4580 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2794 2.2504 2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3122 1.2032 -1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3464 1.7079 -1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 3.4394 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4490 3.9578 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7429 0.2379 -1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0071 0.0944 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 -0.6897 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5353 0.0375 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8835 0.4422 2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -1.7076 4.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 2.1140 3.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9677 0.1470 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3159 0.5512 2.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1439 2.1430 5.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 -1.6712 6.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5161 0.2545 7.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8578 0.4085 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 6 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 2 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 17 2 0 0 0 0 13 35 1 0 0 0 0 14 19 2 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 16 21 2 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > PHENOXYBENZAMINE > 123 $$$$ edesign 26 26 0 0 0 0 0 0 0 0999 -0.0167 1.3786 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1880 -0.7129 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 2.1482 0.0014 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4010 -0.0303 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2211 2.0564 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4127 1.3549 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 2.5090 1.4367 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1713 -2.0727 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8329 1.2792 2.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1177 3.3444 -0.7635 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5720 -0.7218 0.0361 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9825 3.2902 1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9446 -0.5313 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0628 1.5352 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2316 3.1364 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3525 1.8869 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8833 3.1219 1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1593 -2.3575 0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9809 0.7493 2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 0.7461 1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4171 3.8565 -0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8252 -0.8589 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8594 4.2027 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2589 3.5473 2.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7663 2.6773 0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 14 1 0 0 0 0 3 9 1 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > LEVONORDEFRIN > 124 $$$$ -ISIS- 02210509232D 23 24 0 0 0 0 0 0 0 0 0 -0.0101 1.3408 0.0164 O 0 0 0 0 0 0 0 0 0 -3.3015 4.2915 0.6250 O 0 0 0 0 0 0 0 0 0 -1.8359 1.2413 -2.3357 O 0 0 0 0 0 0 0 0 0 2.8987 3.5787 0.0030 O 0 5 0 0 0 0 0 0 0 0.7015 4.1571 0.2060 O 0 0 0 0 0 0 0 0 0 -2.4998 0.9504 -0.1968 N 0 0 0 0 0 0 0 0 0 -2.5308 2.9901 -1.0989 N 0 0 0 0 0 0 0 0 0 -2.3341 -0.3234 -0.0788 N 0 0 0 0 0 0 0 0 0 1.6292 3.2334 0.0624 N 0 3 0 0 0 0 0 0 0 -2.9869 1.8746 0.8418 C 0 0 0 0 0 0 0 0 0 -2.9767 3.2239 0.1512 C 0 0 0 0 0 0 0 0 0 -2.2558 1.6948 -1.2905 C 0 0 0 0 0 0 0 0 0 -0.0005 -0.0077 -0.0992 C 0 0 0 0 0 0 0 0 0 -1.0999 -0.8422 -0.0934 C 0 0 0 0 0 0 0 0 0 1.4127 -0.4139 -0.2333 C 0 0 0 0 0 0 0 0 0 1.2432 1.8004 -0.0326 C 0 0 0 0 0 0 0 0 0 2.1386 0.7389 -0.1861 C 0 0 0 0 0 0 0 0 0 -3.9984 1.6083 1.1483 H 0 0 0 0 0 0 0 0 0 -2.3136 1.8774 1.6990 H 0 0 0 0 0 0 0 0 0 -2.4199 3.6765 -1.7752 H 0 0 0 0 0 0 0 0 0 -0.9646 -1.9137 -0.1007 H 0 0 0 0 0 0 0 0 0 1.7932 -1.4184 -0.3458 H 0 0 0 0 0 0 0 0 0 3.2135 0.8176 -0.2551 H 0 0 0 0 0 0 0 0 0 1 13 1 0 2 0 0 1 16 1 0 2 0 0 2 11 2 0 2 0 0 3 12 2 0 2 0 0 4 9 1 0 2 0 0 5 9 2 0 2 0 0 6 8 1 0 2 0 0 6 10 1 0 2 0 0 6 12 1 0 2 0 0 7 11 1 0 2 0 0 7 12 1 0 2 0 0 7 20 1 0 2 0 0 8 14 2 0 2 0 0 9 16 1 0 2 0 0 10 11 1 0 2 0 0 10 18 1 0 2 0 0 10 19 1 0 2 0 0 13 14 1 0 2 0 0 13 15 2 0 2 0 0 14 21 1 0 2 0 0 15 17 1 0 2 0 0 15 22 1 0 2 0 0 16 17 2 0 2 0 0 17 23 1 0 2 0 0 M END > NITROFURANTOIN > 125 $$$$ -ISIS- 02210509232D 43 44 0 0 0 0 0 0 0 0999 -0.0281 1.3993 -0.1664 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1019 -0.0676 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3794 1.7547 -0.3918 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9125 0.9844 -1.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9363 -0.4130 -1.3035 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4032 -0.5148 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4578 -1.0379 -2.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8903 3.9851 -2.6593 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7769 1.8780 -1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8569 3.4054 -1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2015 1.3922 0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5230 -0.6767 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4757 -0.7684 1.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6062 -2.4172 -2.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8373 -0.2981 -3.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7167 -1.0868 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6694 -1.1785 2.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3672 -0.9356 -4.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1366 -3.0500 -3.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5194 -2.3098 -4.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7906 -1.3354 1.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0474 -0.4181 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7301 -0.4822 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4581 2.8256 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2644 1.1619 -2.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9222 1.3239 -1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2686 1.5620 -2.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7838 1.4609 -1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1444 3.8242 -1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2905 3.7245 -0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2172 1.7709 0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7446 1.8389 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2286 0.3085 0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4653 -0.4825 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5997 -0.6464 2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3077 -2.9958 -1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7183 0.7754 -3.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5918 -1.2127 -0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7260 -1.3770 3.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 -0.3601 -5.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2523 -4.1238 -3.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9335 -2.8064 -5.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7233 -1.6555 1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 6 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 2 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 17 2 0 0 0 0 13 35 1 0 0 0 0 14 19 2 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 16 21 2 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > PHENOXYBENZAMINE > 126 $$$$ -ISIS- 02210509232D 42 45 0 0 0 0 0 0 0 0 0 -1.4104 0.6832 -0.4229 O 0 0 0 0 0 0 0 0 0 1.6545 -5.0610 1.6031 N 0 0 0 0 0 0 0 0 0 -0.2508 -3.0573 2.4599 C 0 0 0 0 0 0 0 0 0 -0.5846 -4.5509 2.5150 C 0 0 0 0 0 0 0 0 0 0.2241 -5.2463 1.4215 C 0 0 0 0 0 0 0 0 0 1.2575 -2.9020 2.7030 C 0 0 0 0 0 0 0 0 0 -1.0452 -2.3001 3.5146 C 0 0 0 0 0 0 0 0 0 -2.0806 -4.7423 2.2608 C 0 0 0 0 0 0 0 0 0 -0.5545 -2.5245 1.0826 C 0 0 0 0 0 0 0 0 0 -0.2640 -4.8183 0.0512 C 0 0 0 0 0 0 0 0 0 1.9808 -3.6352 1.5663 C 0 0 0 0 0 0 0 0 0 -2.5433 -2.5004 3.2692 C 0 0 0 0 0 0 0 0 0 -2.8767 -3.9922 3.3313 C 0 0 0 0 0 0 0 0 0 -0.5429 -3.3417 -0.0262 C 0 0 0 0 0 0 0 0 0 -0.8487 -1.1765 0.9506 C 0 0 0 0 0 0 0 0 0 2.3106 -5.6744 0.4407 C 0 0 0 0 0 0 0 0 0 -0.8073 -2.7987 -1.2787 C 0 0 0 0 0 0 0 0 0 -1.1202 -0.6385 -0.2966 C 0 0 0 0 0 0 0 0 0 -1.0943 -1.4579 -1.4161 C 0 0 0 0 0 0 0 0 0 -0.3086 -4.9540 3.4894 H 0 0 0 0 0 0 0 0 0 0.0245 -6.3145 1.5054 H 0 0 0 0 0 0 0 0 0 1.5277 -1.8460 2.6942 H 0 0 0 0 0 0 0 0 0 1.5264 -3.3465 3.6612 H 0 0 0 0 0 0 0 0 0 -0.7858 -2.6764 4.5042 H 0 0 0 0 0 0 0 0 0 -0.8064 -1.2382 3.4561 H 0 0 0 0 0 0 0 0 0 -2.3354 -4.3498 1.2764 H 0 0 0 0 0 0 0 0 0 -2.3240 -5.8039 2.3037 H 0 0 0 0 0 0 0 0 0 0.4947 -5.0731 -0.6888 H 0 0 0 0 0 0 0 0 0 -1.1789 -5.3626 -0.1830 H 0 0 0 0 0 0 0 0 0 3.0573 -3.5073 1.6806 H 0 0 0 0 0 0 0 0 0 1.6681 -3.2171 0.6094 H 0 0 0 0 0 0 0 0 0 -3.1107 -1.9694 4.0335 H 0 0 0 0 0 0 0 0 0 -2.8055 -2.1103 2.2858 H 0 0 0 0 0 0 0 0 0 -3.9432 -4.1332 3.1557 H 0 0 0 0 0 0 0 0 0 -2.6170 -4.3813 4.3158 H 0 0 0 0 0 0 0 0 0 -0.8660 -0.5424 1.8246 H 0 0 0 0 0 0 0 0 0 2.0991 -5.0827 -0.4500 H 0 0 0 0 0 0 0 0 0 3.3873 -5.7084 0.6071 H 0 0 0 0 0 0 0 0 0 1.9322 -6.6872 0.3024 H 0 0 0 0 0 0 0 0 0 -0.7870 -3.4336 -2.1521 H 0 0 0 0 0 0 0 0 0 -1.2984 -1.0456 -2.3933 H 0 0 0 0 0 0 0 0 0 -0.5707 1.1415 -0.5642 H 0 0 0 0 0 0 0 0 0 1 18 1 0 2 0 0 1 42 1 0 2 0 0 5 2 1 0 2 0 0 2 11 1 0 2 0 0 2 16 1 0 2 0 0 3 4 1 0 2 0 0 3 6 1 0 2 0 0 3 7 1 0 2 0 0 3 9 1 0 2 0 0 4 5 1 0 2 0 0 4 8 1 0 2 0 0 4 20 1 0 2 0 0 5 10 1 0 2 0 0 5 21 1 0 2 0 0 6 11 1 0 2 0 0 6 22 1 0 2 0 0 6 23 1 0 2 0 0 7 12 1 0 2 0 0 7 24 1 0 2 0 0 7 25 1 0 2 0 0 8 13 1 0 2 0 0 8 26 1 0 2 0 0 8 27 1 0 2 0 0 9 14 2 0 2 0 0 9 15 1 0 2 0 0 10 14 1 0 2 0 0 10 28 1 0 2 0 0 10 29 1 0 2 0 0 11 30 1 0 2 0 0 11 31 1 0 2 0 0 12 13 1 0 2 0 0 12 32 1 0 2 0 0 12 33 1 0 2 0 0 13 34 1 0 2 0 0 13 35 1 0 2 0 0 14 17 1 0 2 0 0 15 18 2 0 2 0 0 15 36 1 0 2 0 0 16 37 1 0 2 0 0 16 38 1 0 2 0 0 16 39 1 0 2 0 0 17 19 2 0 2 0 0 17 40 1 0 2 0 0 18 19 1 0 2 0 0 19 41 1 0 2 0 0 M END > LEVORPHANOL > 127 $$$$ -ISIS- 02210509232D 57 59 0 0 0 0 0 0 0 0999 -2.2951 5.4040 1.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3396 2.7056 2.7711 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3763 4.8679 2.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0553 4.5713 1.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2213 5.6363 -2.9203 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.3102 3.5642 3.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1624 3.2855 2.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7378 5.3045 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7572 4.7189 0.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7043 6.0926 -3.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4379 5.7238 -1.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9996 5.8665 -0.6401 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4200 6.4855 -2.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6075 4.2434 -3.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4824 5.8709 -2.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1809 5.1073 1.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4246 5.6910 3.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3109 3.1016 3.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 2.5461 2.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0243 5.9837 -5.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9168 5.3604 -1.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3148 7.1505 -1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0918 7.5493 -3.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4152 5.2225 3.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3294 4.3657 1.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2358 3.0847 2.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3518 3.9260 4.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0871 6.4441 2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5996 5.4709 -3.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0387 5.0311 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1611 7.4805 -2.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8113 6.5586 -3.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1238 4.1834 -4.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2849 3.6181 -3.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2701 3.8950 -2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6861 4.8480 -2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3980 6.4591 -2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2498 6.1085 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4696 6.7033 2.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2688 2.0903 4.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0608 1.5450 3.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3384 4.9661 -5.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8146 6.6782 -5.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7413 6.2291 -6.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3934 6.0531 -2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4059 5.4253 -0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0045 4.3440 -2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5606 7.8597 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7065 7.3239 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0025 7.2842 -0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 7.6081 -2.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6711 7.9283 -4.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1897 8.1493 -3.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2346 5.8660 4.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2953 4.7844 1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1316 2.5046 2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1209 3.5584 5.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 1 28 1 0 0 0 0 2 7 1 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 3 17 1 0 0 0 0 4 7 2 0 0 0 0 4 16 1 0 0 0 0 5 13 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 10 20 1 0 0 0 0 10 23 1 0 0 0 0 10 29 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 30 1 0 0 0 0 12 15 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 25 2 0 0 0 0 16 38 1 0 0 0 0 17 24 2 0 0 0 0 17 39 1 0 0 0 0 18 27 2 0 0 0 0 18 40 1 0 0 0 0 19 26 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 27 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 M CHG 1 5 1 M END > PROPANTHELINE > 128 $$$$ edesign 31 33 0 0 0 0 0 0 0 0999 V2000 1.7007 -1.6721 -0.5636 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1037 2.6448 0.6318 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2349 1.3993 0.3846 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2341 0.4822 0.0145 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6795 -0.7520 1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8156 -0.0805 -1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3985 -0.5468 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 1.5880 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2372 -0.0577 2.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8187 -1.2403 -2.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7520 -2.1320 1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5670 1.0072 -1.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8623 -0.7438 3.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5687 -1.3104 -3.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3772 -2.8180 2.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3171 0.9371 -2.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9302 -2.1241 3.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3160 -0.2208 -3.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4406 2.0597 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2001 0.4277 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1841 1.0207 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2348 -2.0915 -1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3204 -2.6741 0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5684 1.9117 -1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2974 -0.2014 4.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5705 -2.2162 -3.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4341 -3.8962 2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9044 1.7868 -3.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4183 -2.6601 3.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9017 -0.2755 -4.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 9 2 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 20 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 16 2 0 0 0 0 12 24 1 0 0 0 0 13 17 2 0 0 0 0 13 25 1 0 0 0 0 14 18 2 0 0 0 0 14 26 1 0 0 0 0 15 19 2 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > PHENYTOIN > 129 $$$$ -ISIS- 02210509232D 39 40 0 0 0 0 0 0 0 0999 -0.3109 1.4986 0.2981 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9467 1.4478 1.2339 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4843 0.0122 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1582 1.8306 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 -0.5067 1.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3713 -0.8315 -0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8034 -2.7152 0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2622 2.9653 -2.2585 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9335 1.9087 -0.9210 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9216 -1.8698 1.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5306 -2.1948 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0032 -4.4275 1.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3723 3.2549 -0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2378 1.7154 1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0517 3.7575 -2.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 2.5320 -0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2821 3.4366 -1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7314 3.3314 -3.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8143 2.4132 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0171 2.8320 -0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7732 2.0208 1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8540 0.1533 2.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 -0.4251 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1383 -2.2751 2.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4382 -2.8542 -1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0809 3.2911 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5145 3.8875 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8519 1.3856 2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3664 3.6546 -2.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3227 4.8062 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0131 2.8423 -1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4704 4.4971 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2044 2.8756 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9281 3.2867 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6666 2.8132 -3.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8939 4.4082 -3.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9818 3.0445 -4.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8724 2.6296 0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4401 3.3786 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 1 21 1 0 0 0 0 2 4 1 0 0 0 0 2 14 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 16 2 0 0 0 0 5 10 2 0 0 0 0 5 22 1 0 0 0 0 6 11 1 0 0 0 0 6 23 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 7 10 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 19 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > CARBINOXAMINE > 130 $$$$ edesign 27 29 0 0 0 0 0 0 0 0999 V2000 -0.9646 -0.7357 0.0077 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8409 3.0754 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 1.5060 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4295 1.9350 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4149 -0.4235 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2498 0.7106 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7242 2.0235 -1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9866 -1.6978 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6363 0.5433 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8547 2.8079 -1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2379 1.7185 -2.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3611 -1.8407 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1812 -0.7266 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5022 3.2826 -2.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8854 2.1932 -3.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0189 2.9733 -3.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5119 1.8707 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3536 -2.5728 -0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2837 1.4078 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2323 3.0496 -0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6481 1.1096 -2.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7978 -2.8285 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2541 -0.8500 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3859 3.8949 -2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5052 1.9552 -4.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 3.3439 -4.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > PHENINDIONE > DISCONTINUED > 131 $$$$ -ISIS- 02210509232D 47 50 0 0 0 0 0 0 0 0999 0.0089 1.6310 0.1360 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0187 0.1015 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4586 2.1237 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2451 1.4210 1.2257 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8678 -0.4641 1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4089 1.5148 2.5228 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4988 0.2692 2.4971 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5261 0.4540 3.4731 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2627 -0.0314 0.9065 N 0 3 2 0 0 0 0 0 0 0 0 0 3.2094 -0.7410 1.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 -0.2462 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6261 2.0696 1.3659 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 3.2531 1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9171 3.7084 2.6864 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2983 3.9534 0.4261 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9932 2.6995 3.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3785 1.4491 3.4097 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5503 5.0588 2.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1472 6.1405 3.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7281 7.3792 3.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7116 7.5364 2.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5301 5.2171 1.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1140 6.4549 1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5308 2.0429 -0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0417 -0.2515 0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3621 -0.2266 -0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9058 1.8866 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4810 3.2017 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2448 1.8377 1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7726 -1.5460 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 2.5008 2.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5483 0.2796 2.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9714 -0.5311 2.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1357 -1.8133 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2236 -0.4050 1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6012 0.1277 -0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5546 -1.3118 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8812 0.2862 -1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1692 3.7796 3.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5298 3.0722 3.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6922 2.5619 2.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0896 0.8435 3.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3788 6.0177 3.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4137 8.2241 3.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1659 8.5040 1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8418 4.3730 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8827 6.5776 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 12 1 0 0 0 0 1 24 1 0 0 0 0 2 5 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 29 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 M CHG 1 9 1 M END > METHSCOPOLAMINE > 132 $$$$ edesign 25 26 0 0 0 0 0 0 0 0999 V2000 -0.9765 -0.7196 0.0079 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4082 3.0991 0.0049 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 1.3346 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -0.4824 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2545 0.8258 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7160 -1.2823 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1947 1.9057 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2587 2.1105 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2407 -2.5572 -1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4413 -0.7432 -2.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -3.2909 -2.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6967 -1.4769 -3.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2264 -2.7499 -3.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6560 -1.0705 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8793 0.8884 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8622 0.8980 -0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5618 2.2974 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0979 3.0606 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0407 1.5509 -0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4515 -2.9800 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 0.2511 -2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9068 -4.2868 -2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4818 -1.0559 -4.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4263 -3.3230 -4.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 8 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 22 1 0 0 0 0 12 14 2 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > PHENSUXIMIDE > DISCONTINUED > 133 $$$$ -ISIS- 02210509232D 47 47 0 0 0 0 0 0 0 0999 1.4665 0.0877 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5140 1.0841 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8337 0.7584 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 -0.5499 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2903 -1.5535 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0674 -1.2271 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7221 -2.9538 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0314 -3.2668 0.1215 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4564 -4.6455 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9804 -4.7258 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3889 -4.4194 -1.2020 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7625 -4.9171 -1.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2249 -4.7011 -2.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9068 2.3751 -0.4505 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 3.1460 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0952 4.6186 -0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1742 5.4440 -1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8256 0.4183 -0.0224 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1029 -3.8254 0.3715 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4561 -2.9557 -1.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5066 -2.4222 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5676 1.5324 -0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2875 -0.7998 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8028 -1.9998 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0032 -5.2602 -0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 -5.0086 1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3111 -5.7308 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4322 -4.0053 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7919 -5.9809 -1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4227 -4.3764 -0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1208 -3.6480 -3.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6139 -5.3041 -3.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2696 -4.9973 -2.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7938 2.7901 -1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9346 3.0408 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 4.9745 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7510 4.7238 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6892 5.0881 -1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 5.3388 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9078 6.4931 -1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4877 -0.2749 0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1053 1.3407 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4833 -2.5289 -1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7303 -2.6764 -2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5925 -1.3416 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4692 -2.8875 -0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2065 -2.6576 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 1 2 2 0 0 0 0 2 14 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 19 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 M END > PROPARACAINE > 134 $$$$ -ISIS- 02210509232D 39 40 0 0 0 0 0 0 0 0999 0.2276 1.8168 -0.0860 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4822 2.3334 0.7044 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5027 0.3352 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5298 2.5699 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4489 -0.3726 -1.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8142 -0.3147 1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0083 -2.3833 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 4.1896 3.0918 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4444 2.1715 1.1242 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7016 -1.7314 -1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 -1.6735 1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3252 -4.0901 -0.1109 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2744 3.2948 0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 2.9677 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0263 3.7273 2.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7123 3.4999 -1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6251 5.5278 2.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8156 4.3627 4.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8918 3.9116 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9144 4.1871 -1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4006 2.0733 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2092 0.1363 -2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8605 0.2396 2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -2.2843 -2.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3064 -2.1818 2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6554 4.1189 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9908 3.0193 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3937 2.7473 1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5896 2.8819 2.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7123 4.5377 1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9287 3.6889 -1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4863 6.1942 2.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0938 5.9156 3.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1568 5.4666 1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1550 4.7652 5.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6430 5.0526 4.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2062 3.3986 4.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8399 4.4281 -0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0853 4.9193 -2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 1 21 1 0 0 0 0 2 4 1 0 0 0 0 2 14 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 16 2 0 0 0 0 5 10 2 0 0 0 0 5 22 1 0 0 0 0 6 11 1 0 0 0 0 6 23 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 7 10 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 19 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > CARBINOXAMINE > 135 $$$$ edesign 19 19 0 0 0 0 0 0 0 0999 V2000 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5396 1.6758 3.1740 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.2549 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2903 3.5497 4.4652 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3917 2.6013 5.1119 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1126 2.4629 1.5391 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 1.8620 -1.3139 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6146 2.7132 2.6699 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 1.8752 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9931 2.4020 3.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5740 3.1920 5.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0059 3.4080 6.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8189 2.3152 5.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1922 1.1916 -1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 2.7931 -1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9809 3.8951 6.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0724 2.4464 7.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2769 4.0387 7.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 5 12 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 M END > ACETAZOLAMIDE > 136 $$$$ -ISIS- 02210509232D 50 52 0 0 0 0 0 0 0 0 0 0.1591 1.4206 -0.0017 O 0 0 0 0 0 0 0 0 0 2.9508 -0.7370 -2.2666 N 0 0 0 0 0 0 0 0 0 -1.4844 -0.3478 -0.1118 C 0 0 0 0 0 0 0 0 0 0.0013 0.0004 -0.0007 C 0 0 0 0 0 0 0 0 0 -2.2905 0.3144 1.0331 C 0 0 0 0 0 0 0 0 0 -2.1043 0.2902 -1.3797 C 0 0 0 0 0 0 0 0 0 -3.7273 0.4077 0.4793 C 0 0 0 0 0 0 0 0 0 -3.6089 0.3924 -1.0548 C 0 0 0 0 0 0 0 0 0 0.7556 -0.5974 -1.1901 C 0 0 0 0 0 0 0 0 0 2.2454 -0.2722 -1.0648 C 0 0 0 0 0 0 0 0 0 0.5554 -0.5657 1.2814 C 0 0 0 0 0 0 0 0 0 4.3089 -0.1873 -2.1973 C 0 0 0 0 0 0 0 0 0 3.0635 -2.1949 -2.1518 C 0 0 0 0 0 0 0 0 0 5.1121 -0.6367 -3.4194 C 0 0 0 0 0 0 0 0 0 3.7981 -2.7549 -3.3713 C 0 0 0 0 0 0 0 0 0 5.2111 -2.1654 -3.4229 C 0 0 0 0 0 0 0 0 0 1.6023 0.0701 1.9221 C 0 0 0 0 0 0 0 0 0 0.0130 -1.7177 1.8196 C 0 0 0 0 0 0 0 0 0 2.1106 -0.4492 3.0981 C 0 0 0 0 0 0 0 0 0 0.5212 -2.2369 2.9956 C 0 0 0 0 0 0 0 0 0 1.5716 -1.6040 3.6336 C 0 0 0 0 0 0 0 0 0 -1.6275 -1.4284 -0.1102 H 0 0 0 0 0 0 0 0 0 -2.2659 -0.3089 1.9270 H 0 0 0 0 0 0 0 0 0 -1.8996 1.3087 1.2493 H 0 0 0 0 0 0 0 0 0 -1.6834 1.2806 -1.5532 H 0 0 0 0 0 0 0 0 0 -1.9439 -0.3507 -2.2467 H 0 0 0 0 0 0 0 0 0 -4.3139 -0.4466 0.8171 H 0 0 0 0 0 0 0 0 0 -4.1947 1.3358 0.8084 H 0 0 0 0 0 0 0 0 0 -4.0189 1.3129 -1.4702 H 0 0 0 0 0 0 0 0 0 -4.1381 -0.4694 -1.4615 H 0 0 0 0 0 0 0 0 0 0.6194 -1.6788 -1.2003 H 0 0 0 0 0 0 0 0 0 0.3678 -0.1736 -2.1164 H 0 0 0 0 0 0 0 0 0 2.6541 -0.7729 -0.1872 H 0 0 0 0 0 0 0 0 0 2.3746 0.8052 -0.9616 H 0 0 0 0 0 0 0 0 0 4.2586 0.9013 -2.1769 H 0 0 0 0 0 0 0 0 0 4.7983 -0.5437 -1.2909 H 0 0 0 0 0 0 0 0 0 3.6186 -2.4454 -1.2477 H 0 0 0 0 0 0 0 0 0 2.0666 -2.6323 -2.0968 H 0 0 0 0 0 0 0 0 0 1.1073 1.5965 0.0697 H 0 0 0 0 0 0 0 0 0 4.6110 -0.3022 -4.3277 H 0 0 0 0 0 0 0 0 0 6.1130 -0.2072 -3.3754 H 0 0 0 0 0 0 0 0 0 3.8592 -3.8404 -3.2930 H 0 0 0 0 0 0 0 0 0 3.2573 -2.4843 -4.2782 H 0 0 0 0 0 0 0 0 0 5.7117 -2.4966 -4.3327 H 0 0 0 0 0 0 0 0 0 5.7767 -2.4965 -2.5520 H 0 0 0 0 0 0 0 0 0 2.0234 0.9723 1.5038 H 0 0 0 0 0 0 0 0 0 -0.8081 -2.2118 1.3216 H 0 0 0 0 0 0 0 0 0 2.9290 0.0472 3.5983 H 0 0 0 0 0 0 0 0 0 0.0972 -3.1367 3.4163 H 0 0 0 0 0 0 0 0 0 1.9689 -2.0099 4.5521 H 0 0 0 0 0 0 0 0 0 1 4 1 0 2 0 0 1 39 1 0 2 0 0 2 10 1 0 2 0 0 2 12 1 0 2 0 0 2 13 1 0 2 0 0 4 3 1 0 2 0 0 3 5 1 0 2 0 0 3 6 1 0 2 0 0 3 22 1 0 2 0 0 4 9 1 0 2 0 0 4 11 1 0 2 0 0 5 7 1 0 2 0 0 5 23 1 0 2 0 0 5 24 1 0 2 0 0 6 8 1 0 2 0 0 6 25 1 0 2 0 0 6 26 1 0 2 0 0 7 8 1 0 2 0 0 7 27 1 0 2 0 0 7 28 1 0 2 0 0 8 29 1 0 2 0 0 8 30 1 0 2 0 0 9 10 1 0 2 0 0 9 31 1 0 2 0 0 9 32 1 0 2 0 0 10 33 1 0 2 0 0 10 34 1 0 2 0 0 11 17 2 0 2 0 0 11 18 1 0 2 0 0 12 14 1 0 2 0 0 12 35 1 0 2 0 0 12 36 1 0 2 0 0 13 15 1 0 2 0 0 13 37 1 0 2 0 0 13 38 1 0 2 0 0 14 16 1 0 2 0 0 14 40 1 0 2 0 0 14 41 1 0 2 0 0 15 16 1 0 2 0 0 15 42 1 0 2 0 0 15 43 1 0 2 0 0 16 44 1 0 2 0 0 16 45 1 0 2 0 0 17 19 1 0 2 0 0 17 46 1 0 2 0 0 18 20 2 0 2 0 0 18 47 1 0 2 0 0 19 21 2 0 2 0 0 19 48 1 0 2 0 0 20 21 1 0 2 0 0 20 49 1 0 2 0 0 21 50 1 0 2 0 0 M END > CYCRIMINE > DISCONTINUED > 137 $$$$ edesign 24 26 0 0 0 0 0 0 0 0999 V2000 -0.0162 1.3454 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6438 -3.2561 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3082 -0.5859 0.0214 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2607 -5.3755 -0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3533 -0.4008 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6812 -2.7084 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6723 -2.3144 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 -0.9663 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6924 -1.7476 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1284 0.8478 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0056 -4.1384 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 1.8430 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 -5.0287 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 -4.5652 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7181 -0.4626 -1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7297 -2.0483 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 0.9434 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0320 -4.4741 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4787 2.8947 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1858 -6.0891 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7639 -0.1579 -1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1027 0.2864 -1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6005 -1.4225 -1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 4 15 2 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 M END > METHOXSALEN > 138 $$$$ edesign 14 15 0 0 0 0 0 0 0 0999 V2000 -2.6459 -0.6098 0.0242 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3728 0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6520 -1.7192 -0.0223 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0652 0.7491 -0.0136 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5950 -2.3066 -0.0033 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 -0.3758 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9829 -1.0164 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2683 1.7859 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6661 -2.6384 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8043 1.9388 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5794 -2.0031 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5898 2.8169 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9296 -3.6858 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 9 2 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 M END > MERCAPTOPURINE > 139 $$$$ -ISIS- 02210509232D 46 48 0 0 0 0 0 0 0 0999 0.0218 1.5980 -0.0738 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2489 0.4416 1.5535 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 0.2007 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 2.3706 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2887 2.2497 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1115 -0.4696 0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3116 1.9451 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7721 2.2809 1.4418 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7743 2.9643 2.2757 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2391 3.5573 -0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7978 -0.5191 -0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 -1.8499 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4698 2.7056 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8526 4.3928 1.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2243 2.8304 3.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1028 3.0319 1.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3988 5.1063 2.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9449 1.4088 4.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3988 4.3126 -0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7011 -1.8980 -0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 -2.5609 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5103 3.8881 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 3.2689 -0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0015 1.6931 -0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9088 1.2610 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3723 3.8925 -1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5796 -0.0045 -1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9850 -2.3700 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3395 2.3761 1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9182 4.5104 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7367 4.8269 2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6873 3.5434 4.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2942 3.0308 3.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9496 4.0730 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8202 2.5717 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4865 2.9859 2.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5111 4.9169 3.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2748 4.7317 1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3021 6.1785 2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3527 1.2846 5.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4141 0.6923 3.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1312 1.2366 4.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4352 5.2372 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 -2.4580 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3703 -3.6368 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4133 4.4805 -0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 7 1 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 3 11 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 25 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 19 2 0 0 0 0 10 26 1 0 0 0 0 11 20 2 0 0 0 0 11 27 1 0 0 0 0 12 21 2 0 0 0 0 12 28 1 0 0 0 0 13 22 2 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > ETHOPROPAZINE > DISCONTINUED > 140 $$$$ -ISIS- 02210509232D 84 89 0 0 0 0 0 0 0 0 0 -0.6386 1.7775 1.4608 O 0 0 0 0 0 0 0 0 0 -0.4196 -1.8925 1.7245 O 0 0 0 0 0 0 0 0 0 -1.5916 -1.6585 -1.7895 O 0 0 0 0 0 0 0 0 0 -0.8479 -2.1483 0.2331 O 0 0 0 0 0 0 0 0 0 1.7644 -1.8105 2.1155 O 0 0 0 0 0 0 0 0 0 -8.2363 -2.4777 -6.6014 O 0 0 0 0 0 0 0 0 0 -1.0266 -6.6527 0.1080 O 0 0 0 0 0 0 0 0 0 3.5460 -6.4644 1.4415 O 0 0 0 0 0 0 0 0 0 1.4105 -7.8815 0.4445 O 0 0 0 0 0 0 0 0 0 -3.9878 -2.4320 0.2966 N 0 0 0 0 0 0 0 0 0 -5.0904 -1.3011 -3.0718 N 0 0 0 0 0 0 0 0 0 -2.8902 0.2528 0.5226 C 0 0 0 0 0 0 0 0 0 -3.0526 -0.6839 1.7211 C 0 0 0 0 0 0 0 0 0 -3.9163 -0.1354 -0.5511 C 0 0 0 0 0 0 0 0 0 -1.4835 0.1014 -0.0613 C 0 0 0 0 0 0 0 0 0 -3.7302 -1.6137 -0.8954 C 0 0 0 0 0 0 0 0 0 -2.9223 -2.1362 1.2597 C 0 0 0 0 0 0 0 0 0 -2.0011 -0.3719 2.7823 C 0 0 0 0 0 0 0 0 0 -0.4433 0.4360 1.0087 C 0 0 0 0 0 0 0 0 0 -0.6006 -0.5281 2.1869 C 0 0 0 0 0 0 0 0 0 -4.6992 -2.0213 -1.9764 C 0 0 0 0 0 0 0 0 0 -3.8669 -3.8403 -0.0909 C 0 0 0 0 0 0 0 0 0 -5.3276 -3.2212 -1.9705 C 0 0 0 0 0 0 0 0 0 -5.1082 -4.2563 -0.8956 C 0 0 0 0 0 0 0 0 0 -1.2843 -1.3175 -0.5281 C 0 0 0 0 0 0 0 0 0 -6.1814 -3.2625 -3.1356 C 0 0 0 0 0 0 0 0 0 -5.9941 -2.0221 -3.8002 C 0 0 0 0 0 0 0 0 0 0.6434 2.2720 1.8531 C 0 0 0 0 0 0 0 0 0 -7.0573 -4.2303 -3.6383 C 0 0 0 0 0 0 0 0 0 0.7985 -2.4661 1.7781 C 0 0 0 0 0 0 0 0 0 -6.6816 -1.7362 -4.9773 C 0 0 0 0 0 0 0 0 0 -7.7233 -3.9253 -4.7985 C 0 0 0 0 0 0 0 0 0 -7.5445 -2.7136 -5.4552 C 0 0 0 0 0 0 0 0 0 -1.2868 -2.9923 -2.2757 C 0 0 0 0 0 0 0 0 0 0.9595 -3.8894 1.4273 C 0 0 0 0 0 0 0 0 0 2.1955 -4.5181 1.6019 C 0 0 0 0 0 0 0 0 0 -0.1252 -4.6136 0.9249 C 0 0 0 0 0 0 0 0 0 0.0285 -5.9474 0.5969 C 0 0 0 0 0 0 0 0 0 2.3434 -5.8521 1.2722 C 0 0 0 0 0 0 0 0 0 -7.7727 -1.2267 -7.1135 C 0 0 0 0 0 0 0 0 0 1.2625 -6.5698 0.7669 C 0 0 0 0 0 0 0 0 0 -2.0942 -5.7217 -0.0800 C 0 0 0 0 0 0 0 0 0 4.4396 -5.4813 1.9678 C 0 0 0 0 0 0 0 0 0 1.8091 -7.9272 -0.9270 C 0 0 0 0 0 0 0 0 0 -3.0595 1.2829 0.8365 H 0 0 0 0 0 0 0 0 0 -4.0387 -0.5349 2.1611 H 0 0 0 0 0 0 0 0 0 -4.9242 0.0270 -0.1693 H 0 0 0 0 0 0 0 0 0 -3.7587 0.4704 -1.4434 H 0 0 0 0 0 0 0 0 0 -1.3663 0.7804 -0.9060 H 0 0 0 0 0 0 0 0 0 -2.7092 -1.7816 -1.2382 H 0 0 0 0 0 0 0 0 0 -3.0129 -2.8009 2.1188 H 0 0 0 0 0 0 0 0 0 -1.9518 -2.2822 0.7856 H 0 0 0 0 0 0 0 0 0 -2.1334 0.6515 3.1334 H 0 0 0 0 0 0 0 0 0 -2.1172 -1.0591 3.6203 H 0 0 0 0 0 0 0 0 0 0.5571 0.3362 0.5875 H 0 0 0 0 0 0 0 0 0 0.1459 -0.2994 2.9476 H 0 0 0 0 0 0 0 0 0 -2.9750 -3.9736 -0.7031 H 0 0 0 0 0 0 0 0 0 -3.7897 -4.4582 0.8037 H 0 0 0 0 0 0 0 0 0 -4.9427 -5.2325 -1.3514 H 0 0 0 0 0 0 0 0 0 -5.9774 -4.2970 -0.2391 H 0 0 0 0 0 0 0 0 0 -4.7743 -0.4121 -3.2970 H 0 0 0 0 0 0 0 0 0 1.0441 1.6488 2.6526 H 0 0 0 0 0 0 0 0 0 1.3198 2.2463 0.9987 H 0 0 0 0 0 0 0 0 0 0.5443 3.2980 2.2073 H 0 0 0 0 0 0 0 0 0 -7.2027 -5.1753 -3.1360 H 0 0 0 0 0 0 0 0 0 -6.5499 -0.7973 -5.4945 H 0 0 0 0 0 0 0 0 0 -8.4081 -4.6495 -5.2144 H 0 0 0 0 0 0 0 0 0 -0.2064 -3.1113 -2.3570 H 0 0 0 0 0 0 0 0 0 -1.6825 -3.7320 -1.5797 H 0 0 0 0 0 0 0 0 0 -1.7428 -3.1349 -3.2554 H 0 0 0 0 0 0 0 0 0 3.0342 -3.9619 1.9938 H 0 0 0 0 0 0 0 0 0 -1.0826 -4.1316 0.7935 H 0 0 0 0 0 0 0 0 0 -8.3018 -0.9940 -8.0377 H 0 0 0 0 0 0 0 0 0 -7.9597 -0.4422 -6.3803 H 0 0 0 0 0 0 0 0 0 -6.7030 -1.2899 -7.3133 H 0 0 0 0 0 0 0 0 0 -2.9882 -6.2547 -0.4040 H 0 0 0 0 0 0 0 0 0 -2.2979 -5.2079 0.8594 H 0 0 0 0 0 0 0 0 0 -1.8109 -4.9925 -0.8390 H 0 0 0 0 0 0 0 0 0 5.4220 -5.9280 2.1209 H 0 0 0 0 0 0 0 0 0 4.5230 -4.6525 1.2646 H 0 0 0 0 0 0 0 0 0 4.0555 -5.1133 2.9192 H 0 0 0 0 0 0 0 0 0 1.9409 -8.9651 -1.2327 H 0 0 0 0 0 0 0 0 0 1.0410 -7.4614 -1.5443 H 0 0 0 0 0 0 0 0 0 2.7495 -7.3900 -1.0502 H 0 0 0 0 0 0 0 0 0 19 1 1 0 2 0 0 1 28 1 0 2 0 0 20 2 1 0 2 0 0 2 30 1 0 2 0 0 3 25 1 0 2 0 0 3 34 1 0 2 0 0 4 25 2 0 2 0 0 5 30 2 0 2 0 0 6 33 1 0 2 0 0 6 40 1 0 2 0 0 7 38 1 0 2 0 0 7 42 1 0 2 0 0 8 39 1 0 2 0 0 8 43 1 0 2 0 0 9 41 1 0 2 0 0 9 44 1 0 2 0 0 10 16 1 0 2 0 0 10 17 1 0 2 0 0 10 22 1 0 2 0 0 11 21 1 0 2 0 0 11 27 1 0 2 0 0 11 61 1 0 2 0 0 12 13 1 0 2 0 0 12 14 1 0 2 0 0 12 15 1 0 2 0 0 12 45 1 0 2 0 0 13 17 1 0 2 0 0 13 18 1 0 2 0 0 13 46 1 0 2 0 0 16 14 1 0 2 0 0 14 47 1 0 2 0 0 14 48 1 0 2 0 0 15 19 1 0 2 0 0 15 25 1 0 2 0 0 15 49 1 0 2 0 0 16 21 1 0 2 0 0 16 50 1 0 2 0 0 17 51 1 0 2 0 0 17 52 1 0 2 0 0 18 20 1 0 2 0 0 18 53 1 0 2 0 0 18 54 1 0 2 0 0 19 20 1 0 2 0 0 19 55 1 0 2 0 0 20 56 1 0 2 0 0 21 23 2 0 2 0 0 22 24 1 0 2 0 0 22 57 1 0 2 0 0 22 58 1 0 2 0 0 23 24 1 0 2 0 0 23 26 1 0 2 0 0 24 59 1 0 2 0 0 24 60 1 0 2 0 0 26 27 2 0 2 0 0 26 29 1 0 2 0 0 27 31 1 0 2 0 0 28 62 1 0 2 0 0 28 63 1 0 2 0 0 28 64 1 0 2 0 0 29 32 2 0 2 0 0 29 65 1 0 2 0 0 30 35 1 0 2 0 0 31 33 2 0 2 0 0 31 66 1 0 2 0 0 32 33 1 0 2 0 0 32 67 1 0 2 0 0 34 68 1 0 2 0 0 34 69 1 0 2 0 0 34 70 1 0 2 0 0 35 36 2 0 2 0 0 35 37 1 0 2 0 0 36 39 1 0 2 0 0 36 71 1 0 2 0 0 37 38 2 0 2 0 0 37 72 1 0 2 0 0 38 41 1 0 2 0 0 39 41 2 0 2 0 0 40 73 1 0 2 0 0 40 74 1 0 2 0 0 40 75 1 0 2 0 0 42 76 1 0 2 0 0 42 77 1 0 2 0 0 42 78 1 0 2 0 0 43 79 1 0 2 0 0 43 80 1 0 2 0 0 43 81 1 0 2 0 0 44 82 1 0 2 0 0 44 83 1 0 2 0 0 44 84 1 0 2 0 0 M END > RESERPINE > 141 $$$$ -ISIS- 02210509232D 40 42 0 0 0 0 0 0 0 0 0 -0.0544 -4.5171 -0.0683 Cl 0 0 0 0 0 0 0 0 0 -0.0218 1.7534 0.0117 S 0 0 0 0 0 0 0 0 0 2.2891 -0.0781 0.8217 N 0 0 0 0 0 0 0 0 0 6.1115 -3.1105 1.2029 N 0 0 0 0 0 0 0 0 0 3.1721 -0.7770 1.7586 C 0 0 0 0 0 0 0 0 0 4.2012 -1.5951 0.9759 C 0 0 0 0 0 0 0 0 0 5.1234 -2.3251 1.9544 C 0 0 0 0 0 0 0 0 0 1.1257 -0.7195 0.3970 C 0 0 0 0 0 0 0 0 0 2.6484 1.1996 0.3934 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.6951 2.1302 -0.0027 C 0 0 0 0 0 0 0 0 0 1.1023 -2.1098 0.3727 C 0 0 0 0 0 0 0 0 0 3.9963 1.5390 0.3658 C 0 0 0 0 0 0 0 0 0 -1.1360 -0.6886 -0.4137 C 0 0 0 0 0 0 0 0 0 2.1021 3.3926 -0.4225 C 0 0 0 0 0 0 0 0 0 7.1037 -3.5841 2.1772 C 0 0 0 0 0 0 0 0 0 5.4114 -4.3004 0.7009 C 0 0 0 0 0 0 0 0 0 -0.0336 -2.7815 -0.0405 C 0 0 0 0 0 0 0 0 0 4.3910 2.7957 -0.0539 C 0 0 0 0 0 0 0 0 0 -1.1522 -2.0698 -0.4345 C 0 0 0 0 0 0 0 0 0 3.4440 3.7217 -0.4471 C 0 0 0 0 0 0 0 0 0 3.6873 -0.0485 2.3847 H 0 0 0 0 0 0 0 0 0 2.5808 -1.4428 2.3873 H 0 0 0 0 0 0 0 0 0 3.6861 -2.3236 0.3498 H 0 0 0 0 0 0 0 0 0 4.7925 -0.9293 0.3472 H 0 0 0 0 0 0 0 0 0 4.5322 -2.9909 2.5831 H 0 0 0 0 0 0 0 0 0 5.6386 -1.5966 2.5805 H 0 0 0 0 0 0 0 0 0 1.9746 -2.6675 0.6799 H 0 0 0 0 0 0 0 0 0 4.7386 0.8173 0.6732 H 0 0 0 0 0 0 0 0 0 -2.0119 -0.1368 -0.7216 H 0 0 0 0 0 0 0 0 0 1.3652 4.1194 -0.7311 H 0 0 0 0 0 0 0 0 0 6.6096 -4.1997 2.9289 H 0 0 0 0 0 0 0 0 0 7.8625 -4.1755 1.6648 H 0 0 0 0 0 0 0 0 0 7.5751 -2.7286 2.6608 H 0 0 0 0 0 0 0 0 0 6.1068 -4.9186 0.1332 H 0 0 0 0 0 0 0 0 0 5.0193 -4.8729 1.5415 H 0 0 0 0 0 0 0 0 0 4.5887 -3.9927 0.0556 H 0 0 0 0 0 0 0 0 0 5.4395 3.0538 -0.0736 H 0 0 0 0 0 0 0 0 0 -2.0391 -2.5943 -0.7582 H 0 0 0 0 0 0 0 0 0 3.7529 4.7035 -0.7743 H 0 0 0 0 0 0 0 0 0 1 18 1 0 2 0 0 2 10 1 0 2 0 0 2 11 1 0 2 0 0 3 5 1 0 2 0 0 3 8 1 0 2 0 0 3 9 1 0 2 0 0 4 7 1 0 2 0 0 4 16 1 0 2 0 0 4 17 1 0 2 0 0 5 6 1 0 2 0 0 5 22 1 0 2 0 0 5 23 1 0 2 0 0 6 7 1 0 2 0 0 6 24 1 0 2 0 0 6 25 1 0 2 0 0 7 26 1 0 2 0 0 7 27 1 0 2 0 0 8 10 2 0 2 0 0 8 12 1 0 2 0 0 9 11 1 0 2 0 0 9 13 2 0 2 0 0 10 14 1 0 2 0 0 11 15 2 0 2 0 0 12 18 2 0 2 0 0 12 28 1 0 2 0 0 13 19 1 0 2 0 0 13 29 1 0 2 0 0 14 20 2 0 2 0 0 14 30 1 0 2 0 0 15 21 1 0 2 0 0 15 31 1 0 2 0 0 16 32 1 0 2 0 0 16 33 1 0 2 0 0 16 34 1 0 2 0 0 17 35 1 0 2 0 0 17 36 1 0 2 0 0 17 37 1 0 2 0 0 18 20 1 0 2 0 0 19 21 2 0 2 0 0 19 38 1 0 2 0 0 20 39 1 0 2 0 0 21 40 1 0 2 0 0 M END > CHLORPROMAZINE > 142 $$$$ -ISIS- 02210509232D 49 52 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -7.0515 -6.3761 -0.4744 O 0 0 0 0 0 0 0 0 0 -1.2857 -1.8824 0.8012 C 0 0 0 0 0 0 0 0 0 -1.4215 -0.5520 0.0127 C 0 0 0 0 0 0 0 0 0 -2.6890 -2.3333 1.1624 C 0 0 0 0 0 0 0 0 0 -3.4243 -2.6402 -0.1532 C 0 0 0 0 0 0 0 0 0 -4.8592 -3.0560 0.1731 C 0 0 0 0 0 0 0 0 0 -2.0254 -0.8904 -1.3367 C 0 0 0 0 0 0 0 0 0 -3.4422 -1.4284 -1.0802 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -0.3975 -1.4579 1.9757 C 0 0 0 0 0 0 0 0 0 -2.6275 -3.5906 2.0301 C 0 0 0 0 0 0 0 0 0 0.6568 -0.5391 1.3000 C 0 0 0 0 0 0 0 0 0 -4.8400 -4.2033 1.1343 C 0 0 0 0 0 0 0 0 0 -4.0449 -4.0278 2.4170 C 0 0 0 0 0 0 0 0 0 -2.3443 0.4066 0.7678 C 0 0 0 0 0 0 0 0 0 -5.6801 -3.2699 -1.0750 C 0 0 0 0 0 0 0 0 0 -5.4984 -1.8767 0.9090 C 0 0 0 0 0 0 0 0 0 -5.6754 -4.7289 -1.5302 C 0 0 0 0 0 0 0 0 0 -5.4456 -5.3667 0.9115 C 0 0 0 0 0 0 0 0 0 -6.1473 -5.5749 -0.3627 C 0 0 0 0 0 0 0 0 0 -0.7906 -2.6378 0.1909 H 0 0 0 0 0 0 0 0 0 -3.2057 -1.5340 1.6936 H 0 0 0 0 0 0 0 0 0 -2.9200 -3.4606 -0.6638 H 0 0 0 0 0 0 0 0 0 -2.0751 0.0052 -1.9561 H 0 0 0 0 0 0 0 0 0 -1.4233 -1.6522 -1.8321 H 0 0 0 0 0 0 0 0 0 -3.8917 -1.7145 -2.0311 H 0 0 0 0 0 0 0 0 0 -4.0446 -0.6418 -0.6258 H 0 0 0 0 0 0 0 0 0 0.5407 -0.3691 -0.8725 H 0 0 0 0 0 0 0 0 0 -0.9751 -0.9032 2.7152 H 0 0 0 0 0 0 0 0 0 0.0814 -2.3251 2.4302 H 0 0 0 0 0 0 0 0 0 -2.1410 -4.3914 1.4731 H 0 0 0 0 0 0 0 0 0 -2.0546 -3.3796 2.9331 H 0 0 0 0 0 0 0 0 0 1.5523 -1.1117 1.0587 H 0 0 0 0 0 0 0 0 0 0.9090 0.2901 1.9610 H 0 0 0 0 0 0 0 0 0 -4.0051 -4.9725 2.9593 H 0 0 0 0 0 0 0 0 0 -4.5106 -3.2633 3.0389 H 0 0 0 0 0 0 0 0 0 -1.9262 0.6129 1.7531 H 0 0 0 0 0 0 0 0 0 -2.4356 1.3384 0.2096 H 0 0 0 0 0 0 0 0 0 -3.3286 -0.0484 0.8788 H 0 0 0 0 0 0 0 0 0 -6.7078 -2.9644 -0.8786 H 0 0 0 0 0 0 0 0 0 -5.2756 -2.6491 -1.8745 H 0 0 0 0 0 0 0 0 0 -5.4852 -0.9968 0.2658 H 0 0 0 0 0 0 0 0 0 -6.5286 -2.1237 1.1656 H 0 0 0 0 0 0 0 0 0 -4.9368 -1.6693 1.8199 H 0 0 0 0 0 0 0 0 0 -6.3519 -4.8548 -2.3755 H 0 0 0 0 0 0 0 0 0 -4.6658 -5.0238 -1.8164 H 0 0 0 0 0 0 0 0 0 -5.4214 -6.1478 1.6569 H 0 0 0 0 0 0 0 0 0 0.9045 1.7168 0.0026 H 0 0 0 0 0 0 0 0 0 10 1 1 0 2 0 0 1 49 1 0 2 0 0 2 21 2 0 2 0 0 3 4 1 0 2 0 0 3 5 1 0 2 0 0 3 11 1 0 2 0 0 3 22 1 0 2 0 0 4 8 1 0 2 0 0 4 10 1 0 2 0 0 4 16 1 0 2 0 0 5 6 1 0 2 0 0 5 12 1 0 2 0 0 5 23 1 0 2 0 0 6 7 1 0 2 0 0 6 9 1 0 2 0 0 6 24 1 0 2 0 0 7 14 1 0 2 0 0 7 17 1 0 2 0 0 7 18 1 0 2 0 0 8 9 1 0 2 0 0 8 25 1 0 2 0 0 8 26 1 0 2 0 0 9 27 1 0 2 0 0 9 28 1 0 2 0 0 10 13 1 0 2 0 0 10 29 1 0 2 0 0 11 13 1 0 2 0 0 11 30 1 0 2 0 0 11 31 1 0 2 0 0 12 15 1 0 2 0 0 12 32 1 0 2 0 0 12 33 1 0 2 0 0 13 34 1 0 2 0 0 13 35 1 0 2 0 0 14 15 1 0 2 0 0 14 20 2 0 2 0 0 15 36 1 0 2 0 0 15 37 1 0 2 0 0 16 38 1 0 2 0 0 16 39 1 0 2 0 0 16 40 1 0 2 0 0 17 19 1 0 2 0 0 17 41 1 0 2 0 0 17 42 1 0 2 0 0 18 43 1 0 2 0 0 18 44 1 0 2 0 0 18 45 1 0 2 0 0 19 21 1 0 2 0 0 19 46 1 0 2 0 0 19 47 1 0 2 0 0 20 21 1 0 2 0 0 20 48 1 0 2 0 0 M END > TESTOSTERONE > 143 $$$$ -ISIS- 02210509232D 57 60 0 0 0 0 0 0 0 0 0 -0.0176 1.4478 0.0100 O 0 0 0 0 0 0 0 0 0 -5.7704 -6.4518 -3.9118 O 0 0 0 0 0 0 0 0 0 2.1900 1.5449 -0.0106 O 0 0 0 0 0 0 0 0 0 -1.5149 -1.8813 0.0360 C 0 0 0 0 0 0 0 0 0 -1.2364 -0.5454 -0.7045 C 0 0 0 0 0 0 0 0 0 -2.9129 -2.3257 -0.3539 C 0 0 0 0 0 0 0 0 0 -2.9047 -2.6126 -1.8625 C 0 0 0 0 0 0 0 0 0 -4.3169 -3.0065 -2.3124 C 0 0 0 0 0 0 0 0 0 -1.0854 -0.8750 -2.1772 C 0 0 0 0 0 0 0 0 0 -2.4443 -1.4000 -2.6663 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -1.3317 -1.4682 1.5007 C 0 0 0 0 0 0 0 0 0 -3.2769 -3.6094 0.3974 C 0 0 0 0 0 0 0 0 0 -0.0803 -0.5499 1.4494 C 0 0 0 0 0 0 0 0 0 -4.8341 -4.1236 -1.4595 C 0 0 0 0 0 0 0 0 0 -2.4124 0.4130 -0.5055 C 0 0 0 0 0 0 0 0 0 -4.7136 -4.0050 0.0489 C 0 0 0 0 0 0 0 0 0 -4.3001 -3.3200 -3.7981 C 0 0 0 0 0 0 0 0 0 -5.2301 -1.7955 -2.1111 C 0 0 0 0 0 0 0 0 0 -5.5471 -4.0945 -4.2240 C 0 0 0 0 0 0 0 0 0 -5.4180 -5.2159 -1.9514 C 0 0 0 0 0 0 0 0 0 -5.5947 -5.3660 -3.3998 C 0 0 0 0 0 0 0 0 0 1.1356 2.1347 0.0027 C 0 0 0 0 0 0 0 0 0 1.1151 3.6415 0.0110 C 0 0 0 0 0 0 0 0 0 2.5505 4.1711 0.0001 C 0 0 0 0 0 0 0 0 0 -0.7832 -2.6362 -0.2516 H 0 0 0 0 0 0 0 0 0 -3.6304 -1.5366 -0.1290 H 0 0 0 0 0 0 0 0 0 -2.2245 -3.4405 -2.0629 H 0 0 0 0 0 0 0 0 0 -0.8125 0.0224 -2.7324 H 0 0 0 0 0 0 0 0 0 -0.3218 -1.6414 -2.3098 H 0 0 0 0 0 0 0 0 0 -2.3598 -1.6808 -3.7161 H 0 0 0 0 0 0 0 0 0 -3.1867 -0.6076 -2.5705 H 0 0 0 0 0 0 0 0 0 0.9054 -0.3662 -0.4888 H 0 0 0 0 0 0 0 0 0 -2.2011 -0.9157 1.8572 H 0 0 0 0 0 0 0 0 0 -1.1445 -2.3405 2.1269 H 0 0 0 0 0 0 0 0 0 -2.5973 -4.4090 0.1029 H 0 0 0 0 0 0 0 0 0 -3.1964 -3.4385 1.4709 H 0 0 0 0 0 0 0 0 0 0.8155 -1.1248 1.6839 H 0 0 0 0 0 0 0 0 0 -0.1917 0.2741 2.1542 H 0 0 0 0 0 0 0 0 0 -2.5435 0.6113 0.5582 H 0 0 0 0 0 0 0 0 0 -2.2109 1.3484 -1.0275 H 0 0 0 0 0 0 0 0 0 -3.3204 -0.0381 -0.9056 H 0 0 0 0 0 0 0 0 0 -4.9512 -4.9631 0.5110 H 0 0 0 0 0 0 0 0 0 -5.4013 -3.2410 0.4116 H 0 0 0 0 0 0 0 0 0 -4.2526 -2.3862 -4.3584 H 0 0 0 0 0 0 0 0 0 -3.4162 -3.9157 -4.0262 H 0 0 0 0 0 0 0 0 0 -4.8632 -0.9605 -2.7080 H 0 0 0 0 0 0 0 0 0 -6.2431 -2.0484 -2.4239 H 0 0 0 0 0 0 0 0 0 -5.2344 -1.5149 -1.0578 H 0 0 0 0 0 0 0 0 0 -6.4380 -3.4959 -4.0335 H 0 0 0 0 0 0 0 0 0 -5.4856 -4.3420 -5.2837 H 0 0 0 0 0 0 0 0 0 -5.7612 -5.9916 -1.2828 H 0 0 0 0 0 0 0 0 0 0.5880 4.0026 -0.8721 H 0 0 0 0 0 0 0 0 0 0.6050 3.9930 0.9078 H 0 0 0 0 0 0 0 0 0 2.5357 5.2610 0.0061 H 0 0 0 0 0 0 0 0 0 3.0777 3.8100 0.8832 H 0 0 0 0 0 0 0 0 0 3.0607 3.8196 -0.8967 H 0 0 0 0 0 0 0 0 0 11 1 1 0 2 0 0 1 23 1 0 2 0 0 2 22 2 0 2 0 0 3 23 2 0 2 0 0 4 5 1 0 2 0 0 4 6 1 0 2 0 0 4 12 1 0 2 0 0 4 26 1 0 2 0 0 5 9 1 0 2 0 0 5 11 1 0 2 0 0 5 16 1 0 2 0 0 6 7 1 0 2 0 0 6 13 1 0 2 0 0 6 27 1 0 2 0 0 7 8 1 0 2 0 0 7 10 1 0 2 0 0 7 28 1 0 2 0 0 8 15 1 0 2 0 0 8 18 1 0 2 0 0 8 19 1 0 2 0 0 9 10 1 0 2 0 0 9 29 1 0 2 0 0 9 30 1 0 2 0 0 10 31 1 0 2 0 0 10 32 1 0 2 0 0 11 14 1 0 2 0 0 11 33 1 0 2 0 0 12 14 1 0 2 0 0 12 34 1 0 2 0 0 12 35 1 0 2 0 0 13 17 1 0 2 0 0 13 36 1 0 2 0 0 13 37 1 0 2 0 0 14 38 1 0 2 0 0 14 39 1 0 2 0 0 15 17 1 0 2 0 0 15 21 2 0 2 0 0 16 40 1 0 2 0 0 16 41 1 0 2 0 0 16 42 1 0 2 0 0 17 43 1 0 2 0 0 17 44 1 0 2 0 0 18 20 1 0 2 0 0 18 45 1 0 2 0 0 18 46 1 0 2 0 0 19 47 1 0 2 0 0 19 48 1 0 2 0 0 19 49 1 0 2 0 0 20 22 1 0 2 0 0 20 50 1 0 2 0 0 20 51 1 0 2 0 0 21 22 1 0 2 0 0 21 52 1 0 2 0 0 23 24 1 0 2 0 0 24 25 1 0 2 0 0 24 53 1 0 2 0 0 24 54 1 0 2 0 0 25 55 1 0 2 0 0 25 56 1 0 2 0 0 25 57 1 0 2 0 0 M END > TESTOSTERONE PROPIONATE > DISCONTINUED > 144 $$$$ -ISIS- 02210509232D 37 38 0 0 0 0 0 0 0 0 0 -7.3348 -3.0553 -0.6615 O 0 0 0 0 0 0 0 0 0 -0.0115 1.3327 -0.2669 N 0 0 0 0 0 0 0 0 0 1.1815 -0.6687 -0.1026 N 0 0 0 0 0 0 0 0 0 -9.7342 -8.6132 -0.1226 N 0 0 0 0 0 0 0 0 0 -10.8638 -6.6645 -0.6867 N 0 0 0 0 0 0 0 0 0 -3.6316 -2.1741 -0.0959 C 0 0 0 0 0 0 0 0 0 -6.1278 -5.0282 -0.0783 C 0 0 0 0 0 0 0 0 0 -1.2545 -0.7613 -0.1458 C 0 0 0 0 0 0 0 0 0 -4.8935 -2.9241 -0.0697 C 0 0 0 0 0 0 0 0 0 -4.8766 -4.2702 0.0244 C 0 0 0 0 0 0 0 0 0 -3.6495 -0.7758 -0.1936 C 0 0 0 0 0 0 0 0 0 -2.4094 -2.8561 -0.0170 C 0 0 0 0 0 0 0 0 0 -2.4781 -0.0789 -0.2185 C 0 0 0 0 0 0 0 0 0 -1.2373 -2.1602 -0.0418 C 0 0 0 0 0 0 0 0 0 -7.3306 -4.3700 -0.4255 C 0 0 0 0 0 0 0 0 0 -6.1358 -6.4066 0.1612 C 0 0 0 0 0 0 0 0 0 -8.4959 -6.4742 -0.2704 C 0 0 0 0 0 0 0 0 0 -8.5134 -5.1057 -0.5191 C 0 0 0 0 0 0 0 0 0 -7.2984 -7.1146 0.0661 C 0 0 0 0 0 0 0 0 0 0.0055 -0.0124 -0.1725 C 0 0 0 0 0 0 0 0 0 -9.7483 -7.2572 -0.3683 C 0 0 0 0 0 0 0 0 0 -5.8354 -2.3986 -0.1256 H 0 0 0 0 0 0 0 0 0 -3.9416 -4.7892 0.1753 H 0 0 0 0 0 0 0 0 0 -4.5915 -0.2506 -0.2499 H 0 0 0 0 0 0 0 0 0 -2.3963 -3.9331 0.0627 H 0 0 0 0 0 0 0 0 0 -2.4919 0.9981 -0.2986 H 0 0 0 0 0 0 0 0 0 -0.2957 -2.6861 0.0143 H 0 0 0 0 0 0 0 0 0 -5.2179 -6.9124 0.4222 H 0 0 0 0 0 0 0 0 0 -9.4382 -4.6144 -0.7830 H 0 0 0 0 0 0 0 0 0 -7.2942 -8.1785 0.2521 H 0 0 0 0 0 0 0 0 0 0.8222 1.8282 -0.2845 H 0 0 0 0 0 0 0 0 0 -0.8573 1.8045 -0.3212 H 0 0 0 0 0 0 0 0 0 1.1937 -1.6362 -0.0347 H 0 0 0 0 0 0 0 0 0 2.0152 -0.1732 -0.1202 H 0 0 0 0 0 0 0 0 0 -8.9036 -9.0545 0.1145 H 0 0 0 0 0 0 0 0 0 -10.5549 -9.1263 -0.1867 H 0 0 0 0 0 0 0 0 0 -11.6845 -7.1776 -0.7508 H 0 0 0 0 0 0 0 0 0 1 15 2 0 2 0 0 2 20 1 0 2 0 0 2 31 1 0 2 0 0 2 32 1 0 2 0 0 3 20 1 0 2 0 0 3 33 1 0 2 0 0 3 34 1 0 2 0 0 4 21 1 0 2 0 0 4 35 1 0 2 0 0 4 36 1 0 2 0 0 5 21 2 0 2 0 0 5 37 1 0 2 0 0 6 9 2 0 2 0 0 6 11 1 0 2 0 0 6 12 1 0 2 0 0 7 10 2 0 2 0 0 7 15 1 0 2 0 0 7 16 1 0 2 0 0 8 13 1 0 2 0 0 8 14 1 0 2 0 0 8 20 2 0 2 0 0 9 10 1 0 2 0 0 9 22 1 0 2 0 0 10 23 1 0 2 0 0 11 13 2 0 2 0 0 11 24 1 0 2 0 0 12 14 2 0 2 0 0 12 25 1 0 2 0 0 13 26 1 0 2 0 0 14 27 1 0 2 0 0 15 18 1 0 2 0 0 16 19 2 0 2 0 0 16 28 1 0 2 0 0 17 18 2 0 2 0 0 17 19 1 0 2 0 0 17 21 1 0 2 0 0 18 29 1 0 2 0 0 19 30 1 0 2 0 0 M END > HYDROXYSTILBAMIDINE > DISCONTINUED > 145 $$$$ edesign 30 31 0 0 0 0 0 0 0 0999 V2000 -1.0513 -0.6048 0.0237 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4251 -0.4491 -0.9162 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 1.3325 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3452 1.4146 -0.4857 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2830 -0.7863 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5956 -1.3056 1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 -1.9541 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4145 0.0798 -0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 2.1483 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7527 -0.1228 2.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 -1.7342 -2.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2803 -3.2449 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7007 -2.8054 -3.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 -4.3161 -1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 -4.0965 -2.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7804 -1.9436 1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5216 -1.8802 1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0239 3.0159 -0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3889 2.4915 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8760 1.7812 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1051 1.9196 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 -0.4928 3.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5680 0.5152 1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8268 0.4518 2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7279 -0.7255 -2.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5092 -3.4165 0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4758 -2.6336 -4.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2576 -5.3246 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7361 -4.9334 -3.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 9 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 21 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 15 2 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > PRIMIDONE > 146 $$$$ -ISIS- 02210509232D 39 41 0 0 0 0 0 0 0 0 0 2.3405 1.2056 -0.8404 O 0 0 0 0 0 0 0 0 0 2.9243 -0.8889 -1.6288 O 0 0 0 0 0 0 0 0 0 -0.3626 -0.4548 1.5943 O 0 0 0 0 0 0 0 0 0 0.7313 -4.7922 -0.5703 O 0 0 0 0 0 0 0 0 0 1.1129 -2.2273 -0.0210 C 0 0 0 0 0 0 0 0 0 1.2617 -0.7278 -0.0047 C 0 0 0 0 0 0 0 0 0 1.7214 -2.7863 -1.3087 C 0 0 0 0 0 0 0 0 0 1.8266 -2.8159 1.1686 C 0 0 0 0 0 0 0 0 0 0.4613 0.0558 0.8531 C 0 0 0 0 0 0 0 0 0 2.1677 -0.1219 -0.8157 C 0 0 0 0 0 0 0 0 0 0.6603 1.5191 0.8177 C 0 0 0 0 0 0 0 0 0 1.3879 -4.2511 -1.4273 C 0 0 0 0 0 0 0 0 0 1.1418 -3.6278 2.0533 C 0 0 0 0 0 0 0 0 0 3.1675 -2.5484 1.3721 C 0 0 0 0 0 0 0 0 0 1.6244 2.0408 -0.0585 C 0 0 0 0 0 0 0 0 0 -0.0840 2.3720 1.6294 C 0 0 0 0 0 0 0 0 0 1.7964 -4.1677 3.1446 C 0 0 0 0 0 0 0 0 0 3.8221 -3.0883 2.4633 C 0 0 0 0 0 0 0 0 0 1.8739 -5.0407 -2.6153 C 0 0 0 0 0 0 0 0 0 1.8280 3.4139 -0.1073 C 0 0 0 0 0 0 0 0 0 3.1360 -3.8959 3.3509 C 0 0 0 0 0 0 0 0 0 0.1331 3.7318 1.5667 C 0 0 0 0 0 0 0 0 0 1.0851 4.2486 0.7011 C 0 0 0 0 0 0 0 0 0 0.0555 -2.4880 0.0241 H 0 0 0 0 0 0 0 0 0 1.3137 -2.2502 -2.1658 H 0 0 0 0 0 0 0 0 0 2.8039 -2.6610 -1.2832 H 0 0 0 0 0 0 0 0 0 0.0952 -3.8401 1.8921 H 0 0 0 0 0 0 0 0 0 3.7036 -1.9179 0.6783 H 0 0 0 0 0 0 0 0 0 -0.8263 1.9706 2.3035 H 0 0 0 0 0 0 0 0 0 1.2612 -4.8014 3.8362 H 0 0 0 0 0 0 0 0 0 4.8698 -2.8796 2.6221 H 0 0 0 0 0 0 0 0 0 1.5371 -6.0737 -2.5274 H 0 0 0 0 0 0 0 0 0 1.4729 -4.6045 -3.5302 H 0 0 0 0 0 0 0 0 0 2.9631 -5.0152 -2.6477 H 0 0 0 0 0 0 0 0 0 2.5673 3.8274 -0.7772 H 0 0 0 0 0 0 0 0 0 3.6474 -4.3174 4.2037 H 0 0 0 0 0 0 0 0 0 -0.4415 4.3976 2.1936 H 0 0 0 0 0 0 0 0 0 1.2468 5.3156 0.6597 H 0 0 0 0 0 0 0 0 0 3.5011 -0.2893 -2.1217 H 0 0 0 0 0 0 0 0 0 1 10 1 0 2 0 0 1 15 1 0 2 0 0 2 10 1 0 2 0 0 2 39 1 0 2 0 0 3 9 2 0 2 0 0 4 12 2 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 8 1 0 2 0 0 5 24 1 0 2 0 0 6 9 1 0 2 0 0 6 10 2 0 2 0 0 7 12 1 0 2 0 0 7 25 1 0 2 0 0 7 26 1 0 2 0 0 8 13 2 0 2 0 0 8 14 1 0 2 0 0 9 11 1 0 2 0 0 11 15 1 0 2 0 0 11 16 2 0 2 0 0 12 19 1 0 2 0 0 13 17 1 0 2 0 0 13 27 1 0 2 0 0 14 18 2 0 2 0 0 14 28 1 0 2 0 0 15 20 2 0 2 0 0 16 22 1 0 2 0 0 16 29 1 0 2 0 0 17 21 2 0 2 0 0 17 30 1 0 2 0 0 18 21 1 0 2 0 0 18 31 1 0 2 0 0 19 32 1 0 2 0 0 19 33 1 0 2 0 0 19 34 1 0 2 0 0 20 23 1 0 2 0 0 20 35 1 0 2 0 0 21 36 1 0 2 0 0 22 23 2 0 2 0 0 22 37 1 0 2 0 0 23 38 1 0 2 0 0 M END > WARFARIN > 147 $$$$ -ISIS- 02210509232D 53 56 0 0 0 0 0 0 0 0 0 -1.5589 -1.4277 2.4809 O 0 0 0 0 0 0 0 0 0 5.8368 4.3787 -3.5237 O 0 0 0 0 0 0 0 0 0 -0.0083 1.6435 0.0613 C 0 0 0 0 0 0 0 0 0 0.0252 0.0940 0.1497 C 0 0 0 0 0 0 0 0 0 1.4288 2.1275 0.1257 C 0 0 0 0 0 0 0 0 0 2.1538 1.5957 -1.1192 C 0 0 0 0 0 0 0 0 0 3.6292 2.0106 -1.0641 C 0 0 0 0 0 0 0 0 0 -1.4282 -0.2728 0.4319 C 0 0 0 0 0 0 0 0 0 0.6100 -0.4148 -1.1541 C 0 0 0 0 0 0 0 0 0 2.0649 0.0758 -1.2200 C 0 0 0 0 0 0 0 0 0 -0.8867 2.0036 1.2647 C 0 0 0 0 0 0 0 0 0 1.4602 3.6584 0.1065 C 0 0 0 0 0 0 0 0 0 -2.0126 0.9354 1.2054 C 0 0 0 0 0 0 0 0 0 3.7361 3.4903 -0.8582 C 0 0 0 0 0 0 0 0 0 0.9068 -0.3400 1.3224 C 0 0 0 0 0 0 0 0 0 2.9086 4.1339 0.2394 C 0 0 0 0 0 0 0 0 0 4.3385 1.5058 -2.3080 C 0 0 0 0 0 0 0 0 0 4.2689 1.3175 0.1406 C 0 0 0 0 0 0 0 0 0 -1.4977 -1.5178 1.2782 C 0 0 0 0 0 0 0 0 0 5.6747 2.2163 -2.5219 C 0 0 0 0 0 0 0 0 0 4.5375 4.2775 -1.5750 C 0 0 0 0 0 0 0 0 0 5.3871 3.7016 -2.6230 C 0 0 0 0 0 0 0 0 0 -1.4909 -2.8752 0.6237 C 0 0 0 0 0 0 0 0 0 -0.4739 1.9620 -0.8714 H 0 0 0 0 0 0 0 0 0 1.9096 1.7478 1.0273 H 0 0 0 0 0 0 0 0 0 1.6964 2.0293 -2.0085 H 0 0 0 0 0 0 0 0 0 -1.9690 -0.4200 -0.5030 H 0 0 0 0 0 0 0 0 0 0.5843 -1.5044 -1.1725 H 0 0 0 0 0 0 0 0 0 0.0447 -0.0148 -1.9958 H 0 0 0 0 0 0 0 0 0 2.5054 -0.2441 -2.1643 H 0 0 0 0 0 0 0 0 0 2.6273 -0.3683 -0.3986 H 0 0 0 0 0 0 0 0 0 -0.3225 1.9181 2.1934 H 0 0 0 0 0 0 0 0 0 -1.3001 3.0061 1.1542 H 0 0 0 0 0 0 0 0 0 1.0432 4.0194 -0.8337 H 0 0 0 0 0 0 0 0 0 0.8721 4.0452 0.9388 H 0 0 0 0 0 0 0 0 0 -2.8790 1.3340 0.6776 H 0 0 0 0 0 0 0 0 0 -2.2948 0.6329 2.2139 H 0 0 0 0 0 0 0 0 0 0.5058 0.0697 2.2495 H 0 0 0 0 0 0 0 0 0 0.9217 -1.4282 1.3826 H 0 0 0 0 0 0 0 0 0 1.9210 0.0294 1.1707 H 0 0 0 0 0 0 0 0 0 2.9479 5.2185 0.1385 H 0 0 0 0 0 0 0 0 0 3.3016 3.8408 1.2129 H 0 0 0 0 0 0 0 0 0 4.5171 0.4354 -2.2061 H 0 0 0 0 0 0 0 0 0 3.7012 1.6778 -3.1755 H 0 0 0 0 0 0 0 0 0 4.1852 0.2369 0.0248 H 0 0 0 0 0 0 0 0 0 5.3208 1.5958 0.2036 H 0 0 0 0 0 0 0 0 0 3.7562 1.6260 1.0518 H 0 0 0 0 0 0 0 0 0 6.3362 2.0236 -1.6773 H 0 0 0 0 0 0 0 0 0 6.1377 1.8650 -3.4440 H 0 0 0 0 0 0 0 0 0 4.5612 5.3403 -1.3844 H 0 0 0 0 0 0 0 0 0 -2.5153 -3.1817 0.4121 H 0 0 0 0 0 0 0 0 0 -0.9265 -2.8267 -0.3075 H 0 0 0 0 0 0 0 0 0 -1.0260 -3.5990 1.2931 H 0 0 0 0 0 0 0 0 0 1 19 2 0 2 0 0 2 22 2 0 2 0 0 3 4 1 0 2 0 0 3 5 1 0 2 0 0 3 11 1 0 2 0 0 3 24 1 0 2 0 0 4 8 1 0 2 0 0 4 9 1 0 2 0 0 4 15 1 0 2 0 0 5 6 1 0 2 0 0 5 12 1 0 2 0 0 5 25 1 0 2 0 0 6 7 1 0 2 0 0 6 10 1 0 2 0 0 6 26 1 0 2 0 0 7 14 1 0 2 0 0 7 17 1 0 2 0 0 7 18 1 0 2 0 0 8 13 1 0 2 0 0 8 19 1 0 2 0 0 8 27 1 0 2 0 0 9 10 1 0 2 0 0 9 28 1 0 2 0 0 9 29 1 0 2 0 0 10 30 1 0 2 0 0 10 31 1 0 2 0 0 11 13 1 0 2 0 0 11 32 1 0 2 0 0 11 33 1 0 2 0 0 12 16 1 0 2 0 0 12 34 1 0 2 0 0 12 35 1 0 2 0 0 13 36 1 0 2 0 0 13 37 1 0 2 0 0 14 16 1 0 2 0 0 14 21 2 0 2 0 0 15 38 1 0 2 0 0 15 39 1 0 2 0 0 15 40 1 0 2 0 0 16 41 1 0 2 0 0 16 42 1 0 2 0 0 17 20 1 0 2 0 0 17 43 1 0 2 0 0 17 44 1 0 2 0 0 18 45 1 0 2 0 0 18 46 1 0 2 0 0 18 47 1 0 2 0 0 19 23 1 0 2 0 0 20 22 1 0 2 0 0 20 48 1 0 2 0 0 20 49 1 0 2 0 0 21 22 1 0 2 0 0 21 50 1 0 2 0 0 23 51 1 0 2 0 0 23 52 1 0 2 0 0 23 53 1 0 2 0 0 M END > PROGESTERONE > 148 $$$$ -ISIS- 02210509232D 20 21 0 0 0 0 0 0 0 0999 1.1025 3.2878 0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5013 -0.4442 -0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3813 0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3315 1.4526 -0.0124 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9475 -0.9431 0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9446 -2.0092 -0.0177 N 0 5 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2277 -0.6580 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1388 2.0723 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4147 0.1059 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2959 2.0953 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5595 2.2514 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3972 -2.1303 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 2.2668 1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1818 3.0523 -0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0494 1.4981 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8741 2.4444 1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3443 1.7061 -0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3739 3.1981 -0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 -3.0658 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 13 2 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 M CHG 1 6 -1 M END > OXTRIPHYLLINE > 149 $$$$ -ISIS- 02210509232D 140148 0 0 0 0 0 0 0 0 0 -1.2447 -0.9804 -2.7683 O 0 0 0 0 0 0 0 0 0 -2.9373 -5.4675 -3.2337 O 0 0 0 0 0 0 0 0 0 3.1821 -5.8490 1.4034 O 0 0 0 0 0 0 0 0 0 -3.8334 0.1978 -5.5019 O 0 0 0 0 0 0 0 0 0 3.3213 -8.1330 0.9614 O 0 0 0 0 0 0 0 0 0 -5.6057 -0.5310 -6.7247 O 0 0 0 0 0 0 0 0 0 6.6765 -8.1140 2.0690 O 0 0 0 0 0 0 0 0 0 5.6994 -10.7086 2.0325 O 0 0 0 0 0 0 0 0 0 6.1498 -10.8635 4.3138 O 0 0 0 0 0 0 0 0 0 6.2697 -13.7159 6.6129 O 0 0 0 0 0 0 0 0 0 4.7119 -14.0908 4.3499 O 0 0 0 0 0 0 0 0 0 7.6734 -15.4830 6.0311 O 0 0 0 0 0 0 0 0 0 10.2102 -17.3378 7.9181 O 0 0 0 0 0 0 0 0 0 9.6784 -14.7828 8.8549 O 0 0 0 0 0 0 0 0 0 9.5359 -18.2944 9.9335 O 0 0 0 0 0 0 0 0 0 11.7073 -19.6396 7.3045 O 0 0 0 0 0 0 0 0 0 12.2137 -21.4338 9.5219 O 0 0 0 0 0 0 0 0 0 9.9587 -21.6585 11.3265 O 0 0 0 0 0 0 0 0 0 7.2742 -18.5272 11.6874 O 0 0 0 0 0 0 0 0 0 -0.8729 -2.3575 -2.6830 C 0 0 0 0 0 0 0 0 0 -0.4410 -2.6678 -1.2707 C 0 0 0 0 0 0 0 0 0 -0.1952 -4.1623 -1.0695 C 0 0 0 0 0 0 0 0 0 -2.0425 -3.2268 -3.1765 C 0 0 0 0 0 0 0 0 0 0.1766 -4.4285 0.3908 C 0 0 0 0 0 0 0 0 0 1.4461 -3.6511 0.7439 C 0 0 0 0 0 0 0 0 0 -1.7813 -4.7054 -2.8802 C 0 0 0 0 0 0 0 0 0 -1.4859 -4.9159 -1.4080 C 0 0 0 0 0 0 0 0 0 -1.9734 -3.0624 -4.7182 C 0 0 0 0 0 0 0 0 0 0.2310 -2.6466 -3.7170 C 0 0 0 0 0 0 0 0 0 0.8279 -1.8889 -0.9162 C 0 0 0 0 0 0 0 0 0 1.1995 -2.1545 0.5439 C 0 0 0 0 0 0 0 0 0 -0.5102 -2.7160 -5.0516 C 0 0 0 0 0 0 0 0 0 0.4224 -5.9252 0.5905 C 0 0 0 0 0 0 0 0 0 -3.3781 -2.7623 -2.5923 C 0 0 0 0 0 0 0 0 0 2.5918 -4.1056 -0.1627 C 0 0 0 0 0 0 0 0 0 -0.9680 -3.9750 1.2991 C 0 0 0 0 0 0 0 0 0 1.5684 -6.3798 -0.3156 C 0 0 0 0 0 0 0 0 0 2.8376 -5.6022 0.0387 C 0 0 0 0 0 0 0 0 0 -2.8833 -1.9456 -5.1609 C 0 0 0 0 0 0 0 0 0 -2.7093 -0.4738 -4.8672 C 0 0 0 0 0 0 0 0 0 -3.9929 -2.0679 -5.8848 C 0 0 0 0 0 0 0 0 0 -4.5858 -0.7451 -6.0994 C 0 0 0 0 0 0 0 0 0 4.0438 -6.9889 1.4123 C 0 0 0 0 0 0 0 0 0 4.5575 -7.2272 2.8341 C 0 0 0 0 0 0 0 0 0 5.5071 -8.4306 2.8268 C 0 0 0 0 0 0 0 0 0 4.2543 -9.2015 0.8127 C 0 0 0 0 0 0 0 0 0 4.7852 -9.6210 2.1854 C 0 0 0 0 0 0 0 0 0 3.5611 -10.3934 0.1495 C 0 0 0 0 0 0 0 0 0 5.5649 -11.5279 3.1955 C 0 0 0 0 0 0 0 0 0 6.2703 -12.8655 2.9600 C 0 0 0 0 0 0 0 0 0 6.0914 -13.7495 4.1994 C 0 0 0 0 0 0 0 0 0 5.8377 -11.6240 5.4794 C 0 0 0 0 0 0 0 0 0 6.5655 -12.9694 5.4308 C 0 0 0 0 0 0 0 0 0 6.2792 -10.8515 6.7241 C 0 0 0 0 0 0 0 0 0 7.4604 -14.4243 6.9628 C 0 0 0 0 0 0 0 0 0 7.3152 -14.9974 8.3744 C 0 0 0 0 0 0 0 0 0 8.6096 -15.7259 8.7532 C 0 0 0 0 0 0 0 0 0 8.9319 -16.7528 7.6618 C 0 0 0 0 0 0 0 0 0 8.9548 -16.0469 6.3041 C 0 0 0 0 0 0 0 0 0 9.9712 -18.5688 8.6032 C 0 0 0 0 0 0 0 0 0 9.3091 -17.0575 5.2113 C 0 0 0 0 0 0 0 0 0 11.2621 -19.3900 8.6392 C 0 0 0 0 0 0 0 0 0 10.9871 -20.7222 9.3457 C 0 0 0 0 0 0 0 0 0 10.3601 -20.4314 10.7140 C 0 0 0 0 0 0 0 0 0 9.1374 -19.5315 10.5210 C 0 0 0 0 0 0 0 0 0 8.4843 -19.2629 11.8783 C 0 0 0 0 0 0 0 0 0 -1.2285 -2.3494 -0.5876 H 0 0 0 0 0 0 0 0 0 0.6151 -4.4915 -1.7201 H 0 0 0 0 0 0 0 0 0 1.7100 -3.8398 1.7845 H 0 0 0 0 0 0 0 0 0 -0.9322 -5.0457 -3.4729 H 0 0 0 0 0 0 0 0 0 -1.3488 -5.9804 -1.2181 H 0 0 0 0 0 0 0 0 0 -2.3034 -4.5347 -0.7961 H 0 0 0 0 0 0 0 0 0 -2.2582 -3.9940 -5.2071 H 0 0 0 0 0 0 0 0 0 0.9580 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0 0 0 0 0 0 7.1329 -14.1869 9.0800 H 0 0 0 0 0 0 0 0 0 6.4813 -15.6988 8.3992 H 0 0 0 0 0 0 0 0 0 8.4775 -16.2333 9.7088 H 0 0 0 0 0 0 0 0 0 8.1690 -17.5313 7.6568 H 0 0 0 0 0 0 0 0 0 9.7033 -15.2547 6.3202 H 0 0 0 0 0 0 0 0 0 9.1994 -19.1317 8.0783 H 0 0 0 0 0 0 0 0 0 9.4115 -16.5401 4.2574 H 0 0 0 0 0 0 0 0 0 10.2497 -17.5482 5.4614 H 0 0 0 0 0 0 0 0 0 8.5184 -17.8040 5.1367 H 0 0 0 0 0 0 0 0 0 12.0298 -18.8391 9.1826 H 0 0 0 0 0 0 0 0 0 10.3007 -21.3196 8.7457 H 0 0 0 0 0 0 0 0 0 9.4283 -14.1499 9.5419 H 0 0 0 0 0 0 0 0 0 11.0887 -19.9279 11.3494 H 0 0 0 0 0 0 0 0 0 8.4209 -20.0289 9.8673 H 0 0 0 0 0 0 0 0 0 9.1665 -18.6848 12.5017 H 0 0 0 0 0 0 0 0 0 8.2599 -20.2107 12.3675 H 0 0 0 0 0 0 0 0 0 11.8611 -18.7771 6.8952 H 0 0 0 0 0 0 0 0 0 12.5792 -21.5836 8.6392 H 0 0 0 0 0 0 0 0 0 10.7561 -22.1970 11.4225 H 0 0 0 0 0 0 0 0 0 6.8956 -18.3794 12.5648 H 0 0 0 0 0 0 0 0 0 20 1 1 0 2 0 0 1 95 1 0 2 0 0 26 2 1 0 2 0 0 2 96 1 0 2 0 0 38 3 1 0 2 0 0 43 3 1 0 2 0 0 4 40 1 0 2 0 0 4 42 1 0 2 0 0 5 43 1 0 2 0 0 5 46 1 0 2 0 0 6 42 2 0 2 0 0 45 7 1 0 2 0 0 7109 1 0 2 0 0 47 8 1 0 2 0 0 49 8 1 0 2 0 0 9 49 1 0 2 0 0 9 52 1 0 2 0 0 53 10 1 0 2 0 0 55 10 1 0 2 0 0 51 11 1 0 2 0 0 11119 1 0 2 0 0 12 55 1 0 2 0 0 12 59 1 0 2 0 0 58 13 1 0 2 0 0 60 13 1 0 2 0 0 57 14 1 0 2 0 0 14132 1 0 2 0 0 15 60 1 0 2 0 0 15 65 1 0 2 0 0 62 16 1 0 2 0 0 16137 1 0 2 0 0 63 17 1 0 2 0 0 17138 1 0 2 0 0 64 18 1 0 2 0 0 18139 1 0 2 0 0 19 66 1 0 2 0 0 19140 1 0 2 0 0 20 21 1 0 2 0 0 20 23 1 0 2 0 0 20 29 1 0 2 0 0 21 22 1 0 2 0 0 21 30 1 0 2 0 0 21 67 1 0 2 0 0 22 24 1 0 2 0 0 22 27 1 0 2 0 0 22 68 1 0 2 0 0 23 26 1 0 2 0 0 23 28 1 0 2 0 0 23 34 1 0 2 0 0 24 25 1 0 2 0 0 24 33 1 0 2 0 0 24 36 1 0 2 0 0 25 31 1 0 2 0 0 25 35 1 0 2 0 0 25 69 1 0 2 0 0 26 27 1 0 2 0 0 26 70 1 0 2 0 0 27 71 1 0 2 0 0 27 72 1 0 2 0 0 28 32 1 0 2 0 0 28 39 1 0 2 0 0 28 73 1 0 2 0 0 29 32 1 0 2 0 0 29 74 1 0 2 0 0 29 75 1 0 2 0 0 30 31 1 0 2 0 0 30 76 1 0 2 0 0 30 77 1 0 2 0 0 31 78 1 0 2 0 0 31 79 1 0 2 0 0 32 80 1 0 2 0 0 32 81 1 0 2 0 0 33 37 1 0 2 0 0 33 82 1 0 2 0 0 33 83 1 0 2 0 0 34 84 1 0 2 0 0 34 85 1 0 2 0 0 34 86 1 0 2 0 0 35 38 1 0 2 0 0 35 87 1 0 2 0 0 35 88 1 0 2 0 0 36 89 1 0 2 0 0 36 90 1 0 2 0 0 36 91 1 0 2 0 0 37 38 1 0 2 0 0 37 92 1 0 2 0 0 37 93 1 0 2 0 0 38 94 1 0 2 0 0 39 40 1 0 2 0 0 39 41 2 0 2 0 0 40 97 1 0 2 0 0 40 98 1 0 2 0 0 41 42 1 0 2 0 0 41 99 1 0 2 0 0 43 44 1 0 2 0 0 43100 1 0 2 0 0 44 45 1 0 2 0 0 44101 1 0 2 0 0 44102 1 0 2 0 0 45 47 1 0 2 0 0 45103 1 0 2 0 0 46 47 1 0 2 0 0 46 48 1 0 2 0 0 46104 1 0 2 0 0 47105 1 0 2 0 0 48106 1 0 2 0 0 48107 1 0 2 0 0 48108 1 0 2 0 0 49 50 1 0 2 0 0 49110 1 0 2 0 0 50 51 1 0 2 0 0 50111 1 0 2 0 0 50112 1 0 2 0 0 51 53 1 0 2 0 0 51113 1 0 2 0 0 52 53 1 0 2 0 0 52 54 1 0 2 0 0 52114 1 0 2 0 0 53115 1 0 2 0 0 54116 1 0 2 0 0 54117 1 0 2 0 0 54118 1 0 2 0 0 55 56 1 0 2 0 0 55120 1 0 2 0 0 56 57 1 0 2 0 0 56121 1 0 2 0 0 56122 1 0 2 0 0 57 58 1 0 2 0 0 57123 1 0 2 0 0 58 59 1 0 2 0 0 58124 1 0 2 0 0 59 61 1 0 2 0 0 59125 1 0 2 0 0 60 62 1 0 2 0 0 60126 1 0 2 0 0 61127 1 0 2 0 0 61128 1 0 2 0 0 61129 1 0 2 0 0 62 63 1 0 2 0 0 62130 1 0 2 0 0 63 64 1 0 2 0 0 63131 1 0 2 0 0 64 65 1 0 2 0 0 64133 1 0 2 0 0 65 66 1 0 2 0 0 65134 1 0 2 0 0 66135 1 0 2 0 0 66136 1 0 2 0 0 M END > DESLANOSIDE > DISCONTINUED > 150 $$$$ -ISIS- 02210509232D 59 60 0 0 0 0 0 0 0 0 0 0.7921 0.7054 0.1374 O 0 0 0 0 0 0 0 0 0 1.0297 -0.1315 4.2388 N 0 3 0 0 0 0 0 0 0 -0.2681 -1.4552 0.3577 C 0 0 0 0 0 0 0 0 0 1.0332 -0.6602 0.4826 C 0 0 0 0 0 0 0 0 0 1.5432 -0.7397 1.9229 C 0 0 0 0 0 0 0 0 0 0.5100 -0.1185 2.8648 C 0 0 0 0 0 0 0 0 0 -0.6027 -1.6565 -1.1216 C 0 0 0 0 0 0 0 0 0 -0.0999 -2.8179 1.0326 C 0 0 0 0 0 0 0 0 0 -1.9040 -2.4515 -1.2465 C 0 0 0 0 0 0 0 0 0 -1.4012 -3.6129 0.9077 C 0 0 0 0 0 0 0 0 0 -1.7358 -3.8143 -0.5716 C 0 0 0 0 0 0 0 0 0 2.3109 0.5857 4.2845 C 0 0 0 0 0 0 0 0 0 0.0677 0.5272 5.1324 C 0 0 0 0 0 0 0 0 0 1.2301 -1.5203 4.6733 C 0 0 0 0 0 0 0 0 0 2.0668 -1.2388 -0.4490 C 0 0 0 0 0 0 0 0 0 2.1021 2.0322 3.8319 C 0 0 0 0 0 0 0 0 0 0.6089 0.5137 6.5634 C 0 0 0 0 0 0 0 0 0 -0.1185 -2.2418 4.7137 C 0 0 0 0 0 0 0 0 0 3.2096 -0.5199 -0.7458 C 0 0 0 0 0 0 0 0 0 1.8747 -2.4909 -1.0024 C 0 0 0 0 0 0 0 0 0 4.1577 -1.0507 -1.6003 C 0 0 0 0 0 0 0 0 0 2.8228 -3.0217 -1.8570 C 0 0 0 0 0 0 0 0 0 3.9631 -2.3006 -2.1579 C 0 0 0 0 0 0 0 0 0 -1.0765 -0.9072 0.8417 H 0 0 0 0 0 0 0 0 0 1.7019 -1.7832 2.1950 H 0 0 0 0 0 0 0 0 0 2.4840 -0.1956 2.0057 H 0 0 0 0 0 0 0 0 0 -0.4145 -0.6942 2.8206 H 0 0 0 0 0 0 0 0 0 0.3128 0.9095 2.5607 H 0 0 0 0 0 0 0 0 0 -0.7225 -0.6857 -1.6025 H 0 0 0 0 0 0 0 0 0 0.2057 -2.2045 -1.6057 H 0 0 0 0 0 0 0 0 0 0.7085 -3.3658 0.5486 H 0 0 0 0 0 0 0 0 0 0.1385 -2.6744 2.0865 H 0 0 0 0 0 0 0 0 0 -2.7124 -1.9036 -0.7625 H 0 0 0 0 0 0 0 0 0 -2.1424 -2.5950 -2.3004 H 0 0 0 0 0 0 0 0 0 -1.2814 -4.5838 1.3886 H 0 0 0 0 0 0 0 0 0 -2.2096 -3.0650 1.3918 H 0 0 0 0 0 0 0 0 0 -2.6629 -4.3807 -0.6606 H 0 0 0 0 0 0 0 0 0 -0.9274 -4.3622 -1.0557 H 0 0 0 0 0 0 0 0 0 2.6965 0.5760 5.3040 H 0 0 0 0 0 0 0 0 0 3.0247 0.0969 3.6214 H 0 0 0 0 0 0 0 0 0 -0.0811 1.5578 4.8100 H 0 0 0 0 0 0 0 0 0 -0.8830 -0.0049 5.0985 H 0 0 0 0 0 0 0 0 0 1.8930 -2.0281 3.9728 H 0 0 0 0 0 0 0 0 0 1.6768 -1.5291 5.6676 H 0 0 0 0 0 0 0 0 0 1.6352 1.1699 0.2291 H 0 0 0 0 0 0 0 0 0 1.7165 2.0419 2.8124 H 0 0 0 0 0 0 0 0 0 1.3883 2.5210 4.4950 H 0 0 0 0 0 0 0 0 0 3.0528 2.5643 3.8658 H 0 0 0 0 0 0 0 0 0 1.5596 1.0458 6.5974 H 0 0 0 0 0 0 0 0 0 -0.1049 1.0024 7.2265 H 0 0 0 0 0 0 0 0 0 0.7577 -0.5169 6.8859 H 0 0 0 0 0 0 0 0 0 -0.5391 -2.2823 3.7089 H 0 0 0 0 0 0 0 0 0 0.0227 -3.2551 5.0896 H 0 0 0 0 0 0 0 0 0 -0.7998 -1.7019 5.3713 H 0 0 0 0 0 0 0 0 0 3.3616 0.4566 -0.3102 H 0 0 0 0 0 0 0 0 0 0.9841 -3.0546 -0.7669 H 0 0 0 0 0 0 0 0 0 5.0502 -0.4887 -1.8327 H 0 0 0 0 0 0 0 0 0 2.6729 -4.0001 -2.2891 H 0 0 0 0 0 0 0 0 0 4.7037 -2.7151 -2.8258 H 0 0 0 0 0 0 0 0 0 1 4 1 0 2 0 0 1 45 1 0 2 0 0 6 2 1 0 2 0 0 2 12 1 0 2 0 0 2 13 1 0 2 0 0 2 14 1 0 2 0 0 4 3 1 0 2 0 0 3 7 1 0 2 0 0 3 8 1 0 2 0 0 3 24 1 0 2 0 0 4 5 1 0 2 0 0 4 15 1 0 2 0 0 5 6 1 0 2 0 0 5 25 1 0 2 0 0 5 26 1 0 2 0 0 6 27 1 0 2 0 0 6 28 1 0 2 0 0 7 9 1 0 2 0 0 7 29 1 0 2 0 0 7 30 1 0 2 0 0 8 10 1 0 2 0 0 8 31 1 0 2 0 0 8 32 1 0 2 0 0 9 11 1 0 2 0 0 9 33 1 0 2 0 0 9 34 1 0 2 0 0 10 11 1 0 2 0 0 10 35 1 0 2 0 0 10 36 1 0 2 0 0 11 37 1 0 2 0 0 11 38 1 0 2 0 0 12 16 1 0 2 0 0 12 39 1 0 2 0 0 12 40 1 0 2 0 0 13 17 1 0 2 0 0 13 41 1 0 2 0 0 13 42 1 0 2 0 0 14 18 1 0 2 0 0 14 43 1 0 2 0 0 14 44 1 0 2 0 0 15 19 2 0 2 0 0 15 20 1 0 2 0 0 16 46 1 0 2 0 0 16 47 1 0 2 0 0 16 48 1 0 2 0 0 17 49 1 0 2 0 0 17 50 1 0 2 0 0 17 51 1 0 2 0 0 18 52 1 0 2 0 0 18 53 1 0 2 0 0 18 54 1 0 2 0 0 19 21 1 0 2 0 0 19 55 1 0 2 0 0 20 22 2 0 2 0 0 20 56 1 0 2 0 0 21 23 2 0 2 0 0 21 57 1 0 2 0 0 22 23 1 0 2 0 0 22 58 1 0 2 0 0 23 59 1 0 2 0 0 M END > TRIDIHEXETHYL > DISCONTINUED > 151 $$$$ -ISIS- 02210509232D 119126 0 0 0 0 0 0 0 0 0 -2.0331 0.9757 1.2822 O 0 0 0 0 0 0 0 0 0 -3.5990 -3.5689 0.9503 O 0 0 0 0 0 0 0 0 0 3.7464 -3.8865 3.1948 O 0 0 0 0 0 0 0 0 0 -5.4492 2.1816 -0.2693 O 0 0 0 0 0 0 0 0 0 3.8190 -6.1091 2.4975 O 0 0 0 0 0 0 0 0 0 -7.4909 1.4400 -0.9392 O 0 0 0 0 0 0 0 0 0 7.3470 -5.9365 2.4086 O 0 0 0 0 0 0 0 0 0 6.5225 -8.5837 2.4338 O 0 0 0 0 0 0 0 0 0 7.5530 -9.0433 4.4730 O 0 0 0 0 0 0 0 0 0 8.3544 -12.1898 6.1740 O 0 0 0 0 0 0 0 0 0 6.2765 -12.3355 4.3439 O 0 0 0 0 0 0 0 0 0 9.6524 -13.7096 4.9754 O 0 0 0 0 0 0 0 0 0 12.2491 -13.3124 7.3384 O 0 0 0 0 0 0 0 0 0 12.6511 -15.6233 5.8598 O 0 0 0 0 0 0 0 0 0 -1.5989 -0.3727 1.0943 C 0 0 0 0 0 0 0 0 0 -0.6983 -0.7675 2.2390 C 0 0 0 0 0 0 0 0 0 -0.3380 -2.2515 2.1898 C 0 0 0 0 0 0 0 0 0 -2.8304 -1.2812 0.9353 C 0 0 0 0 0 0 0 0 0 0.5208 -2.6109 3.4042 C 0 0 0 0 0 0 0 0 0 1.8019 -1.7746 3.3887 C 0 0 0 0 0 0 0 0 0 -2.4238 -2.7562 0.9716 C 0 0 0 0 0 0 0 0 0 -1.6350 -3.0669 2.2287 C 0 0 0 0 0 0 0 0 0 -3.2989 -0.9838 -0.5141 C 0 0 0 0 0 0 0 0 0 -0.9039 -0.4924 -0.2747 C 0 0 0 0 0 0 0 0 0 0.5826 0.0701 2.2250 C 0 0 0 0 0 0 0 0 0 1.4411 -0.2887 3.4394 C 0 0 0 0 0 0 0 0 0 -2.0530 -0.5042 -1.2820 C 0 0 0 0 0 0 0 0 0 0.8806 -4.0969 3.3534 C 0 0 0 0 0 0 0 0 0 -3.9038 -0.9666 1.9792 C 0 0 0 0 0 0 0 0 0 2.5863 -2.0663 2.1079 C 0 0 0 0 0 0 0 0 0 -0.2621 -2.3203 4.6862 C 0 0 0 0 0 0 0 0 0 1.6656 -4.3888 2.0730 C 0 0 0 0 0 0 0 0 0 2.9467 -3.5524 2.0586 C 0 0 0 0 0 0 0 0 0 -4.3499 0.0963 -0.5069 C 0 0 0 0 0 0 0 0 0 -4.1520 1.5410 -0.1116 C 0 0 0 0 0 0 0 0 0 -5.6287 -0.0408 -0.8474 C 0 0 0 0 0 0 0 0 0 -6.3147 1.2460 -0.7026 C 0 0 0 0 0 0 0 0 0 4.6049 -4.9568 2.7953 C 0 0 0 0 0 0 0 0 0 5.5827 -5.2749 3.9288 C 0 0 0 0 0 0 0 0 0 6.5207 -6.4004 3.4781 C 0 0 0 0 0 0 0 0 0 4.6876 -7.0901 1.9339 C 0 0 0 0 0 0 0 0 0 5.6721 -7.5828 2.9969 C 0 0 0 0 0 0 0 0 0 3.8586 -8.2700 1.4226 C 0 0 0 0 0 0 0 0 0 6.7197 -9.5745 3.4445 C 0 0 0 0 0 0 0 0 0 7.3822 -10.8075 2.8257 C 0 0 0 0 0 0 0 0 0 7.5584 -11.8767 3.9099 C 0 0 0 0 0 0 0 0 0 7.5776 -9.9893 5.5402 C 0 0 0 0 0 0 0 0 0 8.3102 -11.2563 5.0930 C 0 0 0 0 0 0 0 0 0 8.3016 -9.3807 6.7428 C 0 0 0 0 0 0 0 0 0 9.6248 -12.8407 6.1061 C 0 0 0 0 0 0 0 0 0 9.8518 -13.6481 7.3861 C 0 0 0 0 0 0 0 0 0 11.2306 -14.3145 7.3182 C 0 0 0 0 0 0 0 0 0 10.9855 -14.1981 4.8390 C 0 0 0 0 0 0 0 0 0 11.3240 -15.1166 6.0153 C 0 0 0 0 0 0 0 0 0 11.1089 -14.9811 3.5303 C 0 0 0 0 0 0 0 0 0 -1.2173 -0.5661 3.1761 H 0 0 0 0 0 0 0 0 0 0.2139 -2.4647 1.2743 H 0 0 0 0 0 0 0 0 0 2.4128 -2.0298 4.2545 H 0 0 0 0 0 0 0 0 0 -1.8152 -2.9824 0.0961 H 0 0 0 0 0 0 0 0 0 -1.3981 -4.1306 2.2500 H 0 0 0 0 0 0 0 0 0 -2.2090 -2.7993 3.1158 H 0 0 0 0 0 0 0 0 0 -3.6955 -1.8896 -0.9726 H 0 0 0 0 0 0 0 0 0 -0.2621 0.3697 -0.4561 H 0 0 0 0 0 0 0 0 0 -0.3315 -1.4180 -0.3350 H 0 0 0 0 0 0 0 0 0 1.1411 -0.1356 1.3118 H 0 0 0 0 0 0 0 0 0 0.3249 1.1285 2.2624 H 0 0 0 0 0 0 0 0 0 0.8834 -0.0813 4.3526 H 0 0 0 0 0 0 0 0 0 2.3537 0.3072 3.4279 H 0 0 0 0 0 0 0 0 0 -1.8288 -1.1925 -2.0969 H 0 0 0 0 0 0 0 0 0 -2.2197 0.4987 -1.6750 H 0 0 0 0 0 0 0 0 0 1.4906 -4.3528 4.2198 H 0 0 0 0 0 0 0 0 0 -0.0323 -4.6923 3.3635 H 0 0 0 0 0 0 0 0 0 -4.1972 0.0798 1.8947 H 0 0 0 0 0 0 0 0 0 -4.7728 -1.6024 1.8098 H 0 0 0 0 0 0 0 0 0 -3.5061 -1.1531 2.9768 H 0 0 0 0 0 0 0 0 0 1.9756 -1.8116 1.2417 H 0 0 0 0 0 0 0 0 0 3.4990 -1.4705 2.0970 H 0 0 0 0 0 0 0 0 0 -1.1749 -2.9160 4.6975 H 0 0 0 0 0 0 0 0 0 0.3495 -2.5762 5.5514 H 0 0 0 0 0 0 0 0 0 -0.5188 -1.2616 4.7231 H 0 0 0 0 0 0 0 0 0 1.9225 -5.4475 2.0375 H 0 0 0 0 0 0 0 0 0 1.0554 -4.1337 1.2066 H 0 0 0 0 0 0 0 0 0 3.5063 -3.7605 1.1466 H 0 0 0 0 0 0 0 0 0 -1.2372 1.5240 1.3125 H 0 0 0 0 0 0 0 0 0 -3.3030 -4.4891 0.9742 H 0 0 0 0 0 0 0 0 0 -3.4186 2.0122 -0.7659 H 0 0 0 0 0 0 0 0 0 -3.8256 1.6049 0.9265 H 0 0 0 0 0 0 0 0 0 -6.0902 -0.9591 -1.1794 H 0 0 0 0 0 0 0 0 0 5.1644 -4.6605 1.9080 H 0 0 0 0 0 0 0 0 0 6.1673 -4.3861 4.1664 H 0 0 0 0 0 0 0 0 0 5.0272 -5.5942 4.8107 H 0 0 0 0 0 0 0 0 0 7.1461 -6.7123 4.3146 H 0 0 0 0 0 0 0 0 0 5.2407 -6.6504 1.1039 H 0 0 0 0 0 0 0 0 0 5.1219 -8.0033 3.8387 H 0 0 0 0 0 0 0 0 0 3.2076 -7.9339 0.6155 H 0 0 0 0 0 0 0 0 0 4.5251 -9.0486 1.0515 H 0 0 0 0 0 0 0 0 0 3.2525 -8.6679 2.2364 H 0 0 0 0 0 0 0 0 0 7.8522 -5.1863 2.7508 H 0 0 0 0 0 0 0 0 0 5.7560 -9.8565 3.8684 H 0 0 0 0 0 0 0 0 0 6.7515 -11.1983 2.0273 H 0 0 0 0 0 0 0 0 0 8.3568 -10.5338 2.4217 H 0 0 0 0 0 0 0 0 0 8.1298 -12.7138 3.5087 H 0 0 0 0 0 0 0 0 0 6.5560 -10.2424 5.8236 H 0 0 0 0 0 0 0 0 0 9.3256 -11.0035 4.7877 H 0 0 0 0 0 0 0 0 0 7.7414 -8.5193 7.1064 H 0 0 0 0 0 0 0 0 0 8.3786 -10.1250 7.5354 H 0 0 0 0 0 0 0 0 0 9.3007 -9.0642 6.4433 H 0 0 0 0 0 0 0 0 0 5.8343 -12.7051 3.5674 H 0 0 0 0 0 0 0 0 0 10.4107 -12.0919 6.0069 H 0 0 0 0 0 0 0 0 0 9.8102 -12.9833 8.2489 H 0 0 0 0 0 0 0 0 0 9.0809 -14.4134 7.4762 H 0 0 0 0 0 0 0 0 0 11.3568 -14.9815 8.1711 H 0 0 0 0 0 0 0 0 0 11.6796 -13.3577 4.8241 H 0 0 0 0 0 0 0 0 0 10.6181 -15.9466 6.0466 H 0 0 0 0 0 0 0 0 0 10.8738 -14.3261 2.6914 H 0 0 0 0 0 0 0 0 0 12.1274 -15.3548 3.4252 H 0 0 0 0 0 0 0 0 0 10.4134 -15.8203 3.5421 H 0 0 0 0 0 0 0 0 0 12.1451 -12.8248 8.1670 H 0 0 0 0 0 0 0 0 0 12.6653 -16.1199 5.0302 H 0 0 0 0 0 0 0 0 0 15 1 1 0 2 0 0 1 84 1 0 2 0 0 21 2 1 0 2 0 0 2 85 1 0 2 0 0 33 3 1 0 2 0 0 38 3 1 0 2 0 0 4 35 1 0 2 0 0 4 37 1 0 2 0 0 5 38 1 0 2 0 0 5 41 1 0 2 0 0 6 37 2 0 2 0 0 40 7 1 0 2 0 0 7 98 1 0 2 0 0 42 8 1 0 2 0 0 44 8 1 0 2 0 0 9 44 1 0 2 0 0 9 47 1 0 2 0 0 48 10 1 0 2 0 0 50 10 1 0 2 0 0 46 11 1 0 2 0 0 11108 1 0 2 0 0 12 50 1 0 2 0 0 12 53 1 0 2 0 0 52 13 1 0 2 0 0 13118 1 0 2 0 0 54 14 1 0 2 0 0 14119 1 0 2 0 0 15 16 1 0 2 0 0 15 18 1 0 2 0 0 15 24 1 0 2 0 0 16 17 1 0 2 0 0 16 25 1 0 2 0 0 16 56 1 0 2 0 0 17 19 1 0 2 0 0 17 22 1 0 2 0 0 17 57 1 0 2 0 0 18 21 1 0 2 0 0 18 23 1 0 2 0 0 18 29 1 0 2 0 0 19 20 1 0 2 0 0 19 28 1 0 2 0 0 19 31 1 0 2 0 0 20 26 1 0 2 0 0 20 30 1 0 2 0 0 20 58 1 0 2 0 0 21 22 1 0 2 0 0 21 59 1 0 2 0 0 22 60 1 0 2 0 0 22 61 1 0 2 0 0 23 27 1 0 2 0 0 23 34 1 0 2 0 0 23 62 1 0 2 0 0 24 27 1 0 2 0 0 24 63 1 0 2 0 0 24 64 1 0 2 0 0 25 26 1 0 2 0 0 25 65 1 0 2 0 0 25 66 1 0 2 0 0 26 67 1 0 2 0 0 26 68 1 0 2 0 0 27 69 1 0 2 0 0 27 70 1 0 2 0 0 28 32 1 0 2 0 0 28 71 1 0 2 0 0 28 72 1 0 2 0 0 29 73 1 0 2 0 0 29 74 1 0 2 0 0 29 75 1 0 2 0 0 30 33 1 0 2 0 0 30 76 1 0 2 0 0 30 77 1 0 2 0 0 31 78 1 0 2 0 0 31 79 1 0 2 0 0 31 80 1 0 2 0 0 32 33 1 0 2 0 0 32 81 1 0 2 0 0 32 82 1 0 2 0 0 33 83 1 0 2 0 0 34 35 1 0 2 0 0 34 36 2 0 2 0 0 35 86 1 0 2 0 0 35 87 1 0 2 0 0 36 37 1 0 2 0 0 36 88 1 0 2 0 0 38 39 1 0 2 0 0 38 89 1 0 2 0 0 39 40 1 0 2 0 0 39 90 1 0 2 0 0 39 91 1 0 2 0 0 40 42 1 0 2 0 0 40 92 1 0 2 0 0 41 42 1 0 2 0 0 41 43 1 0 2 0 0 41 93 1 0 2 0 0 42 94 1 0 2 0 0 43 95 1 0 2 0 0 43 96 1 0 2 0 0 43 97 1 0 2 0 0 44 45 1 0 2 0 0 44 99 1 0 2 0 0 45 46 1 0 2 0 0 45100 1 0 2 0 0 45101 1 0 2 0 0 46 48 1 0 2 0 0 46102 1 0 2 0 0 47 48 1 0 2 0 0 47 49 1 0 2 0 0 47103 1 0 2 0 0 48104 1 0 2 0 0 49105 1 0 2 0 0 49106 1 0 2 0 0 49107 1 0 2 0 0 50 51 1 0 2 0 0 50109 1 0 2 0 0 51 52 1 0 2 0 0 51110 1 0 2 0 0 51111 1 0 2 0 0 52 54 1 0 2 0 0 52112 1 0 2 0 0 53 54 1 0 2 0 0 53 55 1 0 2 0 0 53113 1 0 2 0 0 54114 1 0 2 0 0 55115 1 0 2 0 0 55116 1 0 2 0 0 55117 1 0 2 0 0 M END > DIGOXIN > 152 $$$$ edesign 17 17 0 0 0 0 0 0 0 0999 V2000 -0.0169 1.3966 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4384 5.1094 1.4451 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 3.2672 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2612 1.8294 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9986 3.7078 1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0651 0.7410 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -0.3959 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6189 3.3653 -0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 3.8953 -0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 3.0798 1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 3.6098 2.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 0.7488 -0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.9566 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5925 -1.4202 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6146 5.3552 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 5.1352 0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 14 1 0 0 0 0 2 6 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 M END > BETAZOLE > DISCONTINUED > 153 $$$$ -ISIS- 02210509232D 49 50 0 0 0 0 0 0 0 0999 -0.0178 1.4648 0.0101 N 0 3 0 0 0 0 0 0 0 0 0 0 2.2775 -4.5633 3.6284 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5529 -4.0769 2.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3584 1.9785 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6174 -4.0785 4.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7403 1.9576 -1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2960 -6.0376 3.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6731 -4.0769 3.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7194 1.9461 1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7567 -0.5107 1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5322 -2.5471 2.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4841 3.2110 0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7755 -6.4763 3.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5125 -5.2377 4.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7775 -2.0405 1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9280 2.8031 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0525 -4.4285 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5305 -4.4543 2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -0.3814 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5016 -0.3557 -0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8661 1.6389 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 3.0682 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8905 1.6096 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -4.4559 4.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1647 -4.4314 5.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6024 -2.9887 4.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0781 2.5746 -1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1078 1.1156 -1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8053 -6.4155 4.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7896 -6.4139 2.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9765 -3.8725 2.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7796 -3.1821 4.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4180 1.1906 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 2.2012 1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7791 -0.1333 1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2572 -0.1590 2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0326 -2.1954 3.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5546 -2.1697 2.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3480 3.4003 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8241 4.0780 0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9265 -7.3425 4.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1053 -6.6887 2.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5406 -5.1981 3.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4812 -5.2282 5.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2449 -2.4178 1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 -2.3921 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0683 3.6842 -1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8389 2.2054 -0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 12 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 11 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 17 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 14 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 15 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 16 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 M CHG 2 1 1 2 1 M END > PENTOLINIUM > DISCONTINUED > 154 $$$$ edesign 28 27 0 0 0 0 0 0 0 0999 V2000 -0.0186 1.5178 0.0104 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1869 -5.9039 -0.8322 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2076 -4.3820 -0.8239 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3626 1.8516 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 1.8271 -1.0772 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4689 -6.2335 -1.3491 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9894 -6.1988 -1.5381 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 -1.9629 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8194 -2.4232 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3367 -0.4339 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8688 -3.9522 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7883 1.9119 1.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0470 -6.3249 0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0573 -2.3507 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 -2.3366 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4767 -2.0495 0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1482 -2.0354 -1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9940 -0.0602 0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6654 -0.0461 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5401 -4.3400 0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2115 -4.3259 -1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1841 1.4980 2.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8548 2.9939 1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7887 1.4805 1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9042 -5.9219 1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0232 -7.4088 1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1295 -5.8971 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 14 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > BUSULFAN > 155 $$$$ edesign 38 38 0 0 0 0 0 0 0 0999 V2000 -1.0374 -0.6922 -0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6736 -0.1785 -0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9140 3.2717 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0657 1.3190 0.0059 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2914 1.5761 -0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3456 -0.6871 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4492 -1.5911 1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4393 -1.5708 -1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7182 -2.4402 1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 -0.0301 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 0.2491 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5070 -0.7293 2.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 2.0640 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7586 -3.4314 2.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3406 -0.7116 -2.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 1.9876 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4203 2.5098 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 -0.7660 -3.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5776 -2.2442 1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3929 -2.0986 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6237 -2.2940 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 -2.9873 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5934 -1.7919 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6621 -1.3685 3.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3309 -0.0204 2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5692 -0.1852 2.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7584 -2.8842 3.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8835 -4.0797 2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6627 -4.0363 2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4964 -0.0510 -2.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6926 2.1465 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2864 2.9487 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0986 1.3649 -0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6953 2.7481 -1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1355 3.4238 0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2699 2.0522 0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1229 -1.4266 -3.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2080 -0.1503 -4.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 13 2 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 8 15 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 14 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 18 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > TALBUTAL > DISCONTINUED > 156 $$$$ edesign 37 37 0 0 0 0 0 0 0 0999 V2000 3.8337 2.6553 1.6433 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1071 1.1254 0.5632 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9752 0.9531 1.3149 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 -0.4485 -1.1324 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9693 7.1755 0.1591 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7646 -0.6417 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1409 -1.1243 -1.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1129 0.9888 -1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3373 -0.2964 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1855 -1.2442 -3.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2726 1.4698 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0892 1.6606 0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3227 3.1030 0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5646 3.6608 1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3059 3.9179 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7558 5.8135 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 5.0110 0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5231 5.2547 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4679 0.0084 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9776 -1.6812 0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1728 -2.1193 -1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9978 -0.5452 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2073 1.5342 -1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3504 1.1672 -2.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3712 -0.8606 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2016 -0.5536 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1429 -1.6679 -3.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0678 -0.2565 -3.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3776 -1.8936 -3.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1356 0.8216 -0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9748 1.4381 0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5336 2.4923 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6518 3.4893 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7323 5.4460 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2637 5.8810 -0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8286 7.5654 0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2591 7.7361 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 12 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 16 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > CHLOROPROCAINE > 157 $$$$ -ISIS- 02210509232D 123130 0 0 0 0 0 0 0 0 0 -1.4771 0.3751 1.5038 O 0 0 0 0 0 0 0 0 0 3.3853 -5.0071 4.3469 O 0 0 0 0 0 0 0 0 0 -4.4456 1.8916 -0.5963 O 0 0 0 0 0 0 0 0 0 3.3514 -7.2351 3.6641 O 0 0 0 0 0 0 0 0 0 -6.4090 1.3474 -1.6044 O 0 0 0 0 0 0 0 0 0 6.8441 -7.4131 4.1681 O 0 0 0 0 0 0 0 0 0 5.7674 -9.9653 4.0460 O 0 0 0 0 0 0 0 0 0 6.4697 -10.4483 6.2150 O 0 0 0 0 0 0 0 0 0 6.7344 -13.5959 8.0749 O 0 0 0 0 0 0 0 0 0 4.9131 -13.6119 5.9843 O 0 0 0 0 0 0 0 0 0 8.0108 -15.3000 7.1271 O 0 0 0 0 0 0 0 0 0 10.3632 -14.9622 9.7609 O 0 0 0 0 0 0 0 0 0 10.6927 -17.4070 8.4704 O 0 0 0 0 0 0 0 0 0 10.2099 -14.8818 11.9640 O 0 0 0 0 0 0 0 0 0 -1.1543 -1.0122 1.3882 C 0 0 0 0 0 0 0 0 0 -0.5027 -1.4779 2.6673 C 0 0 0 0 0 0 0 0 0 -0.2892 -2.9907 2.6752 C 0 0 0 0 0 0 0 0 0 -2.4260 -1.7966 1.0212 C 0 0 0 0 0 0 0 0 0 0.3130 -3.4159 4.0162 C 0 0 0 0 0 0 0 0 0 1.6555 -2.7106 4.2189 C 0 0 0 0 0 0 0 0 0 -1.6487 -3.6736 2.4921 C 0 0 0 0 0 0 0 0 0 -2.1800 -3.3040 1.1211 C 0 0 0 0 0 0 0 0 0 -2.6125 -1.4745 -0.4855 C 0 0 0 0 0 0 0 0 0 0.8392 -0.7709 2.8719 C 0 0 0 0 0 0 0 0 0 -0.2549 -1.2195 0.1556 C 0 0 0 0 0 0 0 0 0 1.4411 -1.1957 4.2126 C 0 0 0 0 0 0 0 0 0 -1.2137 -1.1317 -1.0312 C 0 0 0 0 0 0 0 0 0 0.5264 -4.9308 4.0222 C 0 0 0 0 0 0 0 0 0 2.6102 -3.0958 3.0871 C 0 0 0 0 0 0 0 0 0 -3.6227 -1.3634 1.8705 C 0 0 0 0 0 0 0 0 0 -0.6412 -3.0312 5.1486 C 0 0 0 0 0 0 0 0 0 1.4815 -5.3162 2.8907 C 0 0 0 0 0 0 0 0 0 2.8239 -4.6108 3.0940 C 0 0 0 0 0 0 0 0 0 -3.5362 -0.2955 -0.6521 C 0 0 0 0 0 0 0 0 0 -3.2643 1.1276 -0.2238 C 0 0 0 0 0 0 0 0 0 -4.7466 -0.3095 -1.2045 C 0 0 0 0 0 0 0 0 0 4.1875 -6.1621 4.0933 C 0 0 0 0 0 0 0 0 0 -5.3149 1.0408 -1.1731 C 0 0 0 0 0 0 0 0 0 4.9255 -6.5601 5.3735 C 0 0 0 0 0 0 0 0 0 5.8087 -7.7787 5.0826 C 0 0 0 0 0 0 0 0 0 4.1999 -8.3045 3.2508 C 0 0 0 0 0 0 0 0 0 4.9389 -8.8778 4.4621 C 0 0 0 0 0 0 0 0 0 3.3545 -9.4035 2.6038 C 0 0 0 0 0 0 0 0 0 5.7333 -10.9353 5.0948 C 0 0 0 0 0 0 0 0 0 6.3511 -12.2441 4.5975 C 0 0 0 0 0 0 0 0 0 6.2792 -13.2878 5.7180 C 0 0 0 0 0 0 0 0 0 6.2622 -11.3560 7.2955 C 0 0 0 0 0 0 0 0 0 6.9233 -12.6993 6.9784 C 0 0 0 0 0 0 0 0 0 6.8752 -10.7762 8.5718 C 0 0 0 0 0 0 0 0 0 7.9365 -14.3590 8.1964 C 0 0 0 0 0 0 0 0 0 7.9376 -15.0966 9.5372 C 0 0 0 0 0 0 0 0 0 9.2454 -15.8847 9.6726 C 0 0 0 0 0 0 0 0 0 9.4107 -16.7765 8.4369 C 0 0 0 0 0 0 0 0 0 9.2982 -15.9117 7.1793 C 0 0 0 0 0 0 0 0 0 9.4957 -16.7876 5.9404 C 0 0 0 0 0 0 0 0 0 10.7721 -14.5159 10.9590 C 0 0 0 0 0 0 0 0 0 11.9322 -13.5585 11.0505 C 0 0 0 0 0 0 0 0 0 -1.1492 -1.2131 3.5040 H 0 0 0 0 0 0 0 0 0 0.3849 -3.2701 1.8655 H 0 0 0 0 0 0 0 0 0 2.0841 -3.0129 5.1744 H 0 0 0 0 0 0 0 0 0 -1.5257 -4.7551 2.5498 H 0 0 0 0 0 0 0 0 0 -2.3343 -3.3387 3.2705 H 0 0 0 0 0 0 0 0 0 -3.1180 -3.8327 0.9519 H 0 0 0 0 0 0 0 0 0 -1.4589 -3.6011 0.3596 H 0 0 0 0 0 0 0 0 0 -3.0153 -2.3428 -1.0068 H 0 0 0 0 0 0 0 0 0 1.5200 -1.0435 2.0655 H 0 0 0 0 0 0 0 0 0 0.6856 0.3082 2.8683 H 0 0 0 0 0 0 0 0 0 0.4913 -0.4279 0.0874 H 0 0 0 0 0 0 0 0 0 0.2240 -2.1980 0.1901 H 0 0 0 0 0 0 0 0 0 0.7610 -0.9217 5.0192 H 0 0 0 0 0 0 0 0 0 2.3973 -0.6929 4.3572 H 0 0 0 0 0 0 0 0 0 -0.9258 -1.8504 -1.7985 H 0 0 0 0 0 0 0 0 0 -1.2108 -0.1229 -1.4439 H 0 0 0 0 0 0 0 0 0 0.9545 -5.2336 4.9778 H 0 0 0 0 0 0 0 0 0 -0.4300 -5.4330 3.8772 H 0 0 0 0 0 0 0 0 0 2.1817 -2.7936 2.1315 H 0 0 0 0 0 0 0 0 0 3.5666 -2.5933 3.2317 H 0 0 0 0 0 0 0 0 0 -3.8337 -0.3093 1.6900 H 0 0 0 0 0 0 0 0 0 -4.4944 -1.9597 1.6010 H 0 0 0 0 0 0 0 0 0 -3.3925 -1.5124 2.9254 H 0 0 0 0 0 0 0 0 0 -1.5977 -3.5336 5.0041 H 0 0 0 0 0 0 0 0 0 -0.2123 -3.3341 6.1038 H 0 0 0 0 0 0 0 0 0 -0.7935 -1.9519 5.1445 H 0 0 0 0 0 0 0 0 0 1.6337 -6.3955 2.8955 H 0 0 0 0 0 0 0 0 0 1.0532 -5.0139 1.9350 H 0 0 0 0 0 0 0 0 0 3.5043 -4.8854 2.2879 H 0 0 0 0 0 0 0 0 0 -0.6469 0.8423 1.6694 H 0 0 0 0 0 0 0 0 0 -2.3877 1.5149 -0.7431 H 0 0 0 0 0 0 0 0 0 -3.1128 1.1726 0.8547 H 0 0 0 0 0 0 0 0 0 -5.2351 -1.1818 -1.6130 H 0 0 0 0 0 0 0 0 0 4.9140 -5.9346 3.3132 H 0 0 0 0 0 0 0 0 0 5.5478 -5.7303 5.7087 H 0 0 0 0 0 0 0 0 0 4.2015 -6.8111 6.1488 H 0 0 0 0 0 0 0 0 0 6.2513 -8.1396 6.0110 H 0 0 0 0 0 0 0 0 0 4.9248 -7.9328 2.5266 H 0 0 0 0 0 0 0 0 0 4.2166 -9.2306 5.1983 H 0 0 0 0 0 0 0 0 0 2.8925 -9.0187 1.6946 H 0 0 0 0 0 0 0 0 0 3.9908 -10.2532 2.3564 H 0 0 0 0 0 0 0 0 0 2.5779 -9.7215 3.2994 H 0 0 0 0 0 0 0 0 0 7.3573 -6.7120 4.5927 H 0 0 0 0 0 0 0 0 0 4.6994 -11.1131 5.3904 H 0 0 0 0 0 0 0 0 0 5.7975 -12.6021 3.7295 H 0 0 0 0 0 0 0 0 0 7.3924 -12.0748 4.3231 H 0 0 0 0 0 0 0 0 0 6.8161 -14.1868 5.4154 H 0 0 0 0 0 0 0 0 0 5.1926 -11.5046 7.4435 H 0 0 0 0 0 0 0 0 0 7.9896 -12.5513 6.8078 H 0 0 0 0 0 0 0 0 0 6.3497 -9.8608 8.8438 H 0 0 0 0 0 0 0 0 0 6.7843 -11.5014 9.3804 H 0 0 0 0 0 0 0 0 0 7.9283 -10.5534 8.4003 H 0 0 0 0 0 0 0 0 0 4.5446 -13.9654 5.1631 H 0 0 0 0 0 0 0 0 0 8.7962 -13.6904 8.1510 H 0 0 0 0 0 0 0 0 0 7.8607 -14.3750 10.3505 H 0 0 0 0 0 0 0 0 0 7.0921 -15.7835 9.5763 H 0 0 0 0 0 0 0 0 0 9.2090 -16.5022 10.5701 H 0 0 0 0 0 0 0 0 0 8.6302 -17.5373 8.4291 H 0 0 0 0 0 0 0 0 0 10.0661 -15.1385 7.2013 H 0 0 0 0 0 0 0 0 0 9.4217 -16.1714 5.0443 H 0 0 0 0 0 0 0 0 0 10.4794 -17.2555 5.9793 H 0 0 0 0 0 0 0 0 0 8.7268 -17.5597 5.9150 H 0 0 0 0 0 0 0 0 0 10.7545 -17.9568 7.6773 H 0 0 0 0 0 0 0 0 0 12.3072 -13.3452 10.0495 H 0 0 0 0 0 0 0 0 0 11.6023 -12.6317 11.5200 H 0 0 0 0 0 0 0 0 0 12.7263 -14.0059 11.6484 H 0 0 0 0 0 0 0 0 0 15 1 1 0 2 0 0 1 87 1 0 2 0 0 33 2 1 0 2 0 0 37 2 1 0 2 0 0 3 35 1 0 2 0 0 3 38 1 0 2 0 0 4 37 1 0 2 0 0 4 41 1 0 2 0 0 5 38 2 0 2 0 0 40 6 1 0 2 0 0 6100 1 0 2 0 0 42 7 1 0 2 0 0 44 7 1 0 2 0 0 8 44 1 0 2 0 0 8 47 1 0 2 0 0 48 9 1 0 2 0 0 50 9 1 0 2 0 0 46 10 1 0 2 0 0 10110 1 0 2 0 0 11 50 1 0 2 0 0 11 54 1 0 2 0 0 52 12 1 0 2 0 0 12 56 1 0 2 0 0 53 13 1 0 2 0 0 13120 1 0 2 0 0 14 56 2 0 2 0 0 15 16 1 0 2 0 0 15 18 1 0 2 0 0 15 25 1 0 2 0 0 16 17 1 0 2 0 0 16 24 1 0 2 0 0 16 58 1 0 2 0 0 17 19 1 0 2 0 0 17 21 1 0 2 0 0 17 59 1 0 2 0 0 18 22 1 0 2 0 0 18 23 1 0 2 0 0 18 30 1 0 2 0 0 19 20 1 0 2 0 0 19 28 1 0 2 0 0 19 31 1 0 2 0 0 20 26 1 0 2 0 0 20 29 1 0 2 0 0 20 60 1 0 2 0 0 21 22 1 0 2 0 0 21 61 1 0 2 0 0 21 62 1 0 2 0 0 22 63 1 0 2 0 0 22 64 1 0 2 0 0 23 27 1 0 2 0 0 23 34 1 0 2 0 0 23 65 1 0 2 0 0 24 26 1 0 2 0 0 24 66 1 0 2 0 0 24 67 1 0 2 0 0 25 27 1 0 2 0 0 25 68 1 0 2 0 0 25 69 1 0 2 0 0 26 70 1 0 2 0 0 26 71 1 0 2 0 0 27 72 1 0 2 0 0 27 73 1 0 2 0 0 28 32 1 0 2 0 0 28 74 1 0 2 0 0 28 75 1 0 2 0 0 29 33 1 0 2 0 0 29 76 1 0 2 0 0 29 77 1 0 2 0 0 30 78 1 0 2 0 0 30 79 1 0 2 0 0 30 80 1 0 2 0 0 31 81 1 0 2 0 0 31 82 1 0 2 0 0 31 83 1 0 2 0 0 32 33 1 0 2 0 0 32 84 1 0 2 0 0 32 85 1 0 2 0 0 33 86 1 0 2 0 0 34 35 1 0 2 0 0 34 36 2 0 2 0 0 35 88 1 0 2 0 0 35 89 1 0 2 0 0 36 38 1 0 2 0 0 36 90 1 0 2 0 0 37 39 1 0 2 0 0 37 91 1 0 2 0 0 39 40 1 0 2 0 0 39 92 1 0 2 0 0 39 93 1 0 2 0 0 40 42 1 0 2 0 0 40 94 1 0 2 0 0 41 42 1 0 2 0 0 41 43 1 0 2 0 0 41 95 1 0 2 0 0 42 96 1 0 2 0 0 43 97 1 0 2 0 0 43 98 1 0 2 0 0 43 99 1 0 2 0 0 44 45 1 0 2 0 0 44101 1 0 2 0 0 45 46 1 0 2 0 0 45102 1 0 2 0 0 45103 1 0 2 0 0 46 48 1 0 2 0 0 46104 1 0 2 0 0 47 48 1 0 2 0 0 47 49 1 0 2 0 0 47105 1 0 2 0 0 48106 1 0 2 0 0 49107 1 0 2 0 0 49108 1 0 2 0 0 49109 1 0 2 0 0 50 51 1 0 2 0 0 50111 1 0 2 0 0 51 52 1 0 2 0 0 51112 1 0 2 0 0 51113 1 0 2 0 0 52 53 1 0 2 0 0 52114 1 0 2 0 0 53 54 1 0 2 0 0 53115 1 0 2 0 0 54 55 1 0 2 0 0 54116 1 0 2 0 0 55117 1 0 2 0 0 55118 1 0 2 0 0 55119 1 0 2 0 0 56 57 1 0 2 0 0 57121 1 0 2 0 0 57122 1 0 2 0 0 57123 1 0 2 0 0 M END > ACETYLDIGITOXIN > DISCONTINUED > 158 $$$$ -ISIS- 02210509232D 59 60 0 0 0 0 0 0 0 0 0 0.1501 1.3464 0.1121 O 0 0 0 0 0 0 0 0 0 2.9508 -0.7370 -2.2666 N 0 3 0 0 0 0 0 0 0 -1.4679 -0.4404 -0.0614 C 0 0 0 0 0 0 0 0 0 0.0141 -0.0744 0.0418 C 0 0 0 0 0 0 0 0 0 0.7556 -0.5974 -1.1901 C 0 0 0 0 0 0 0 0 0 2.2454 -0.2722 -1.0648 C 0 0 0 0 0 0 0 0 0 -2.2169 0.1187 1.1499 C 0 0 0 0 0 0 0 0 0 -2.0527 0.1571 -1.3429 C 0 0 0 0 0 0 0 0 0 -3.6989 -0.2473 1.0467 C 0 0 0 0 0 0 0 0 0 -3.5347 -0.2089 -1.4461 C 0 0 0 0 0 0 0 0 0 -4.2836 0.3502 -0.2348 C 0 0 0 0 0 0 0 0 0 2.3999 -0.0622 -3.4495 C 0 0 0 0 0 0 0 0 0 4.3811 -0.4247 -2.1464 C 0 0 0 0 0 0 0 0 0 2.7766 -2.1890 -2.4058 C 0 0 0 0 0 0 0 0 0 0.6000 -0.6971 1.2828 C 0 0 0 0 0 0 0 0 0 2.5814 1.4501 -3.3045 C 0 0 0 0 0 0 0 0 0 5.1158 -0.9089 -3.3981 C 0 0 0 0 0 0 0 0 0 3.3502 -2.8919 -1.1738 C 0 0 0 0 0 0 0 0 0 1.6486 -0.0785 1.9375 C 0 0 0 0 0 0 0 0 0 0.0851 -1.8841 1.7696 C 0 0 0 0 0 0 0 0 0 2.1861 -0.6498 3.0758 C 0 0 0 0 0 0 0 0 0 0.6226 -2.4553 2.9079 C 0 0 0 0 0 0 0 0 0 1.6746 -1.8394 3.5596 C 0 0 0 0 0 0 0 0 0 -1.5735 -1.5250 -0.0851 H 0 0 0 0 0 0 0 0 0 0.6242 -1.6771 -1.2620 H 0 0 0 0 0 0 0 0 0 0.3539 -0.1221 -2.0849 H 0 0 0 0 0 0 0 0 0 2.6541 -0.7729 -0.1872 H 0 0 0 0 0 0 0 0 0 2.3746 0.8052 -0.9616 H 0 0 0 0 0 0 0 0 0 -1.8003 -0.3069 2.0628 H 0 0 0 0 0 0 0 0 0 -2.1113 1.2033 1.1736 H 0 0 0 0 0 0 0 0 0 -1.9470 1.2417 -1.3192 H 0 0 0 0 0 0 0 0 0 -1.5191 -0.2412 -2.2059 H 0 0 0 0 0 0 0 0 0 -3.8045 -1.3319 1.0230 H 0 0 0 0 0 0 0 0 0 -4.2325 0.1510 1.9097 H 0 0 0 0 0 0 0 0 0 -3.9513 0.2167 -2.3590 H 0 0 0 0 0 0 0 0 0 -3.6403 -1.2935 -1.4698 H 0 0 0 0 0 0 0 0 0 -5.3394 0.0895 -0.3083 H 0 0 0 0 0 0 0 0 0 -4.1780 1.4348 -0.2111 H 0 0 0 0 0 0 0 0 0 2.9234 -0.4071 -4.3412 H 0 0 0 0 0 0 0 0 0 1.3386 -0.2939 -3.5387 H 0 0 0 0 0 0 0 0 0 4.5104 0.6527 -2.0431 H 0 0 0 0 0 0 0 0 0 4.7898 -0.9255 -1.2687 H 0 0 0 0 0 0 0 0 0 1.7152 -2.4207 -2.4950 H 0 0 0 0 0 0 0 0 0 3.3000 -2.5339 -3.2975 H 0 0 0 0 0 0 0 0 0 1.0966 1.5337 0.1760 H 0 0 0 0 0 0 0 0 0 2.0580 1.7950 -2.4128 H 0 0 0 0 0 0 0 0 0 3.6427 1.6818 -3.2153 H 0 0 0 0 0 0 0 0 0 2.1727 1.9509 -4.1822 H 0 0 0 0 0 0 0 0 0 4.7071 -0.4081 -4.2758 H 0 0 0 0 0 0 0 0 0 6.1772 -0.6771 -3.3089 H 0 0 0 0 0 0 0 0 0 4.9866 -1.9862 -3.5014 H 0 0 0 0 0 0 0 0 0 2.8268 -2.5469 -0.2821 H 0 0 0 0 0 0 0 0 0 3.2210 -3.9692 -1.2771 H 0 0 0 0 0 0 0 0 0 4.4116 -2.6601 -1.0846 H 0 0 0 0 0 0 0 0 0 2.0482 0.8509 1.5594 H 0 0 0 0 0 0 0 0 0 -0.7373 -2.3649 1.2608 H 0 0 0 0 0 0 0 0 0 3.0058 -0.1668 3.5868 H 0 0 0 0 0 0 0 0 0 0.2201 -3.3824 3.2885 H 0 0 0 0 0 0 0 0 0 2.0948 -2.2859 4.4487 H 0 0 0 0 0 0 0 0 0 1 4 1 0 2 0 0 1 45 1 0 2 0 0 6 2 1 0 2 0 0 2 12 1 0 2 0 0 2 13 1 0 2 0 0 2 14 1 0 2 0 0 4 3 1 0 2 0 0 3 7 1 0 2 0 0 3 8 1 0 2 0 0 3 24 1 0 2 0 0 4 5 1 0 2 0 0 4 15 1 0 2 0 0 5 6 1 0 2 0 0 5 25 1 0 2 0 0 5 26 1 0 2 0 0 6 27 1 0 2 0 0 6 28 1 0 2 0 0 7 9 1 0 2 0 0 7 29 1 0 2 0 0 7 30 1 0 2 0 0 8 10 1 0 2 0 0 8 31 1 0 2 0 0 8 32 1 0 2 0 0 9 11 1 0 2 0 0 9 33 1 0 2 0 0 9 34 1 0 2 0 0 10 11 1 0 2 0 0 10 35 1 0 2 0 0 10 36 1 0 2 0 0 11 37 1 0 2 0 0 11 38 1 0 2 0 0 12 16 1 0 2 0 0 12 39 1 0 2 0 0 12 40 1 0 2 0 0 13 17 1 0 2 0 0 13 41 1 0 2 0 0 13 42 1 0 2 0 0 14 18 1 0 2 0 0 14 43 1 0 2 0 0 14 44 1 0 2 0 0 15 19 2 0 2 0 0 15 20 1 0 2 0 0 16 46 1 0 2 0 0 16 47 1 0 2 0 0 16 48 1 0 2 0 0 17 49 1 0 2 0 0 17 50 1 0 2 0 0 17 51 1 0 2 0 0 18 52 1 0 2 0 0 18 53 1 0 2 0 0 18 54 1 0 2 0 0 19 21 1 0 2 0 0 19 55 1 0 2 0 0 20 22 2 0 2 0 0 20 56 1 0 2 0 0 21 23 2 0 2 0 0 21 57 1 0 2 0 0 22 23 1 0 2 0 0 22 58 1 0 2 0 0 23 59 1 0 2 0 0 M END > TRIDIHEXETHYL > DISCONTINUED > 159 $$$$ -ISIS- 02210509232D 25 25 0 0 0 0 0 0 0 0999 -0.0184 1.5028 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1690 2.2092 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1304 -0.5080 -1.4365 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1495 3.5962 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9897 0.0013 -2.2389 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0876 -0.4995 0.7826 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3160 4.2934 0.0026 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2252 2.1771 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2473 3.5597 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 4.2706 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1097 -2.0378 -1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9424 -0.3570 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1115 1.6820 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -0.1551 -1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9988 1.0034 -2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8346 -0.3485 -1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8982 -0.1650 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5467 4.4417 -0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1523 1.6231 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1914 4.0842 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0808 5.3504 0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9408 -2.4158 -0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -2.3969 -2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8306 -2.3908 -1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 9 2 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 3 5 2 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 M END > METARAMINOL > 160 $$$$ -ISIS- 02210509232D 31 32 0 0 0 0 0 0 0 0 0 -0.9793 -0.2586 -0.3387 O 0 0 0 0 0 0 0 0 0 1.7059 3.2404 -0.3104 O 0 0 0 0 0 0 0 0 0 0.3597 1.4936 -0.3150 N 0 0 0 0 0 0 0 0 0 1.2862 -0.7883 -0.0004 C 0 0 0 0 0 0 0 0 0 2.5692 -0.1996 -0.5967 C 0 0 0 0 0 0 0 0 0 1.4746 -1.0084 1.5019 C 0 0 0 0 0 0 0 0 0 0.9785 -2.1042 -0.6674 C 0 0 0 0 0 0 0 0 0 2.8010 1.1857 0.0160 C 0 0 0 0 0 0 0 0 0 0.1488 0.1716 -0.2296 C 0 0 0 0 0 0 0 0 0 1.5813 2.0384 -0.2141 C 0 0 0 0 0 0 0 0 0 2.6329 -1.9808 1.7336 C 0 0 0 0 0 0 0 0 0 -0.0705 -2.8811 -0.2125 C 0 0 0 0 0 0 0 0 0 1.7417 -2.5317 -1.7378 C 0 0 0 0 0 0 0 0 0 -0.3527 -4.0881 -0.8244 C 0 0 0 0 0 0 0 0 0 1.4595 -3.7387 -2.3496 C 0 0 0 0 0 0 0 0 0 0.4138 -4.5180 -1.8914 C 0 0 0 0 0 0 0 0 0 3.4129 -0.8490 -0.3630 H 0 0 0 0 0 0 0 0 0 2.4623 -0.1086 -1.6776 H 0 0 0 0 0 0 0 0 0 1.6977 -0.0563 1.9834 H 0 0 0 0 0 0 0 0 0 0.5606 -1.4245 1.9257 H 0 0 0 0 0 0 0 0 0 2.9786 1.0854 1.0867 H 0 0 0 0 0 0 0 0 0 3.6659 1.6524 -0.4555 H 0 0 0 0 0 0 0 0 0 -0.4007 2.0783 -0.4594 H 0 0 0 0 0 0 0 0 0 2.4592 -2.8948 1.1657 H 0 0 0 0 0 0 0 0 0 3.5649 -1.5206 1.4052 H 0 0 0 0 0 0 0 0 0 2.7000 -2.2197 2.7950 H 0 0 0 0 0 0 0 0 0 -0.6694 -2.5452 0.6211 H 0 0 0 0 0 0 0 0 0 2.5583 -1.9225 -2.0962 H 0 0 0 0 0 0 0 0 0 -1.1719 -4.6954 -0.4685 H 0 0 0 0 0 0 0 0 0 2.0556 -4.0725 -3.1861 H 0 0 0 0 0 0 0 0 0 0.1935 -5.4612 -2.3691 H 0 0 0 0 0 0 0 0 0 1 9 2 0 2 0 0 2 10 2 0 2 0 0 3 9 1 0 2 0 0 3 10 1 0 2 0 0 3 23 1 0 2 0 0 4 5 1 0 2 0 0 4 6 1 0 2 0 0 4 7 1 0 2 0 0 4 9 1 0 2 0 0 5 8 1 0 2 0 0 5 17 1 0 2 0 0 5 18 1 0 2 0 0 6 11 1 0 2 0 0 6 19 1 0 2 0 0 6 20 1 0 2 0 0 7 12 2 0 2 0 0 7 13 1 0 2 0 0 8 10 1 0 2 0 0 8 21 1 0 2 0 0 8 22 1 0 2 0 0 11 24 1 0 2 0 0 11 25 1 0 2 0 0 11 26 1 0 2 0 0 12 14 1 0 2 0 0 12 27 1 0 2 0 0 13 15 2 0 2 0 0 13 28 1 0 2 0 0 14 16 2 0 2 0 0 14 29 1 0 2 0 0 15 16 1 0 2 0 0 15 30 1 0 2 0 0 16 31 1 0 2 0 0 M END > GLUTETHIMIDE > DISCONTINUED > 161 $$$$ -ISIS- 02210509232D 49 50 0 0 0 0 0 0 0 0999 -0.7172 3.0097 1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2066 1.6897 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1680 4.0816 1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0338 0.6072 0.7678 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 5.3929 1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0728 3.2714 0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4644 3.8373 1.5395 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6600 5.6131 1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1466 1.5136 1.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5270 4.5556 0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9493 2.6176 1.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6559 -2.3339 4.1972 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2749 7.2362 1.1347 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4809 -0.7493 0.7499 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8775 -2.4937 2.3022 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0782 -1.5372 2.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1855 -2.5436 2.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8404 -3.1849 4.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6157 -2.8698 5.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5882 -1.7557 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0512 -2.5145 3.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0947 -1.0471 -0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8354 -2.3422 6.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9787 0.7481 0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 6.2234 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7536 2.4594 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5747 0.5221 1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5716 4.7565 0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0025 2.4686 1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3093 -0.8295 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6604 -2.0641 1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4679 -0.5242 2.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2486 -1.6776 3.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7958 -3.5566 2.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0150 -2.4032 2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6648 -4.1531 3.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0322 -3.3257 5.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6678 -3.9585 5.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6353 -2.5546 4.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4177 -1.6153 0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 -2.7687 0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1441 -1.4933 4.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9533 -3.0740 3.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6955 -0.9669 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8836 -0.3301 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5061 -2.0564 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9994 -2.6412 7.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9026 -1.2545 6.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7607 -2.7549 6.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 2 0 0 0 0 2 4 1 0 0 0 0 2 9 2 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 14 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 11 2 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 14 30 1 0 0 0 0 15 21 1 0 0 0 0 15 31 1 0 0 0 0 16 20 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 M END > HYDROXYCHLOROQUINE > 162 $$$$ edesign 30 30 0 0 0 0 0 0 0 0999 V2000 3.8469 0.0843 -0.6399 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4256 -1.3124 -0.1514 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1181 0.8011 -0.0709 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8662 -0.9711 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3833 1.5234 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 0.1996 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1773 -2.0526 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0362 -1.5452 1.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4540 -0.4860 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0451 1.9214 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 1.3722 2.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8701 -1.5198 -2.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5070 -1.8958 1.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1324 2.2847 0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2313 -2.3235 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5639 -2.9318 -0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7178 -0.8056 2.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 -2.4438 1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 2.2581 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6100 2.7378 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8279 1.0103 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1115 0.8974 2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0915 2.3557 2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3487 0.7559 2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7995 -1.3376 -2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 -0.5882 -2.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1795 -2.2539 -3.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8491 -2.5697 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1049 -0.9846 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6149 -2.3830 2.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 9 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 M END > METHYPRYLON > DISCONTINUED > 163 $$$$ edesign 33 32 0 0 0 0 0 0 0 0999 V2000 -0.0176 1.4478 0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7748 -2.5661 0.0148 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1995 1.5436 -0.0107 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0686 -4.6699 -0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1208 3.4844 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2672 -4.3595 0.0194 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1494 -0.0402 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4126 -2.0635 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1733 -0.0268 -1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4095 -0.5471 2.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1256 -0.0536 3.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1391 2.1368 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0028 -3.8930 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 1.0497 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1720 -0.4175 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8854 -2.4246 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9024 -2.4150 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1881 1.0631 -1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6631 -0.3783 -2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1959 -0.4041 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3947 -1.6369 2.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3869 -0.1698 2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 -0.4147 4.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1404 1.0362 3.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1482 -0.4309 3.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2743 3.9579 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 3.9808 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0129 -3.7392 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4315 -5.3155 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 14 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 15 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 M END > MEPROBAMATE > 164 $$$$ edesign 25 25 0 0 0 0 0 0 0 0999 V2000 -0.0176 1.4478 0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1995 1.5436 -0.0107 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1208 3.4844 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 -0.4975 -1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4126 -2.0635 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 -2.0273 -1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6964 -2.5569 -1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -0.4917 1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1391 2.1368 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2818 -0.8806 2.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9435 -0.1821 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 -0.1726 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 -0.1364 -2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 -0.1202 -1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8854 -2.4246 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4352 -2.4408 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2492 -2.3788 -2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2661 -2.3884 -0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6816 -3.6468 -1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2236 -2.1958 -2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7897 -1.2284 2.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2743 3.9579 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 3.9808 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 11 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 12 3 0 0 0 0 12 23 1 0 0 0 0 M END > ETHINAMATE > DISCONTINUED > 165 $$$$ -ISIS- 02210509232D 52 55 0 0 0 0 0 0 0 0 0 -0.1547 1.4278 0.1014 O 0 0 0 0 0 0 0 0 0 -4.5911 -0.9379 1.0633 O 0 0 0 0 0 0 0 0 0 1.4963 -1.4430 1.1195 O 0 0 0 0 0 0 0 0 0 1.3837 -0.4881 3.5402 O 0 0 0 0 0 0 0 0 0 -8.7789 -2.0414 -3.2662 O 0 0 0 0 0 0 0 0 0 -1.3670 -0.6663 -0.0694 C 0 0 0 0 0 0 0 0 0 -1.6240 -0.7462 -1.5991 C 0 0 0 0 0 0 0 0 0 -2.7664 -1.7172 -1.8178 C 0 0 0 0 0 0 0 0 0 -4.0355 -1.0790 -1.2255 C 0 0 0 0 0 0 0 0 0 -0.0006 0.0092 0.0242 C 0 0 0 0 0 0 0 0 0 -0.2587 -1.2093 -2.1231 C 0 0 0 0 0 0 0 0 0 -2.5226 0.1046 0.5489 C 0 0 0 0 0 0 0 0 0 0.7427 -0.3787 -1.2768 C 0 0 0 0 0 0 0 0 0 -5.1726 -2.0983 -1.2980 C 0 0 0 0 0 0 0 0 0 -2.9882 -1.9903 -3.3042 C 0 0 0 0 0 0 0 0 0 -3.7898 -0.6638 0.2024 C 0 0 0 0 0 0 0 0 0 -1.2928 -2.0758 0.5211 C 0 0 0 0 0 0 0 0 0 -4.0988 -3.0364 -3.4625 C 0 0 0 0 0 0 0 0 0 -5.3299 -2.5487 -2.7222 C 0 0 0 0 0 0 0 0 0 0.7509 -0.4991 1.2275 C 0 0 0 0 0 0 0 0 0 -4.7668 -3.3139 -0.4622 C 0 0 0 0 0 0 0 0 0 -6.4204 -1.5458 -0.7000 C 0 0 0 0 0 0 0 0 0 -6.4917 -2.5260 -3.3611 C 0 0 0 0 0 0 0 0 0 0.5721 0.1705 2.5657 C 0 0 0 0 0 0 0 0 0 -7.5883 -1.5076 -1.3217 C 0 0 0 0 0 0 0 0 0 -7.7044 -2.0264 -2.6953 C 0 0 0 0 0 0 0 0 0 -1.8812 0.2367 -1.9941 H 0 0 0 0 0 0 0 0 0 -2.5535 -2.6527 -1.3004 H 0 0 0 0 0 0 0 0 0 -4.3027 -0.1981 -1.8092 H 0 0 0 0 0 0 0 0 0 -0.1201 -2.2759 -1.9467 H 0 0 0 0 0 0 0 0 0 -0.1536 -0.9762 -3.1827 H 0 0 0 0 0 0 0 0 0 -2.4009 0.1559 1.6309 H 0 0 0 0 0 0 0 0 0 -2.5684 1.1094 0.1290 H 0 0 0 0 0 0 0 0 0 1.0378 0.5186 -1.8207 H 0 0 0 0 0 0 0 0 0 1.6211 -0.9794 -1.0408 H 0 0 0 0 0 0 0 0 0 -3.2828 -1.0677 -3.8042 H 0 0 0 0 0 0 0 0 0 -2.0664 -2.3677 -3.7469 H 0 0 0 0 0 0 0 0 0 -0.5508 -2.6594 -0.0238 H 0 0 0 0 0 0 0 0 0 -1.0075 -2.0152 1.5714 H 0 0 0 0 0 0 0 0 0 -2.2671 -2.5570 0.4364 H 0 0 0 0 0 0 0 0 0 -4.3336 -3.1640 -4.5192 H 0 0 0 0 0 0 0 0 0 -3.7700 -3.9861 -3.0403 H 0 0 0 0 0 0 0 0 0 -4.6008 -3.0060 0.5702 H 0 0 0 0 0 0 0 0 0 -5.5613 -4.0595 -0.4957 H 0 0 0 0 0 0 0 0 0 -3.8493 -3.7423 -0.8656 H 0 0 0 0 0 0 0 0 0 -6.3688 -1.1519 0.3043 H 0 0 0 0 0 0 0 0 0 0.7347 1.8028 0.1586 H 0 0 0 0 0 0 0 0 0 -6.5479 -2.8775 -4.3807 H 0 0 0 0 0 0 0 0 0 -0.4744 0.1115 2.8646 H 0 0 0 0 0 0 0 0 0 0.8704 1.2163 2.4914 H 0 0 0 0 0 0 0 0 0 -8.4540 -1.0975 -0.8230 H 0 0 0 0 0 0 0 0 0 1.2401 -0.0298 4.3794 H 0 0 0 0 0 0 0 0 0 10 1 1 0 2 0 0 1 47 1 0 2 0 0 2 16 2 0 2 0 0 3 20 2 0 2 0 0 4 24 1 0 2 0 0 4 52 1 0 2 0 0 5 26 2 0 2 0 0 6 7 1 0 2 0 0 6 10 1 0 2 0 0 6 12 1 0 2 0 0 6 17 1 0 2 0 0 7 8 1 0 2 0 0 7 11 1 0 2 0 0 7 27 1 0 2 0 0 8 9 1 0 2 0 0 8 15 1 0 2 0 0 8 28 1 0 2 0 0 9 14 1 0 2 0 0 9 16 1 0 2 0 0 9 29 1 0 2 0 0 10 13 1 0 2 0 0 10 20 1 0 2 0 0 11 13 1 0 2 0 0 11 30 1 0 2 0 0 11 31 1 0 2 0 0 12 16 1 0 2 0 0 12 32 1 0 2 0 0 12 33 1 0 2 0 0 13 34 1 0 2 0 0 13 35 1 0 2 0 0 14 19 1 0 2 0 0 14 21 1 0 2 0 0 14 22 1 0 2 0 0 15 18 1 0 2 0 0 15 36 1 0 2 0 0 15 37 1 0 2 0 0 17 38 1 0 2 0 0 17 39 1 0 2 0 0 17 40 1 0 2 0 0 18 19 1 0 2 0 0 18 41 1 0 2 0 0 18 42 1 0 2 0 0 19 23 2 0 2 0 0 20 24 1 0 2 0 0 21 43 1 0 2 0 0 21 44 1 0 2 0 0 21 45 1 0 2 0 0 22 25 2 0 2 0 0 22 46 1 0 2 0 0 23 26 1 0 2 0 0 23 48 1 0 2 0 0 24 49 1 0 2 0 0 24 50 1 0 2 0 0 25 26 1 0 2 0 0 25 51 1 0 2 0 0 M END > PREDNISONE > 166 $$$$ -ISIS- 02210509232D 49 50 0 0 0 0 0 0 0 0999 1.8369 1.2393 -2.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6207 -0.1163 -1.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1076 1.6267 -2.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3934 -0.5442 -1.4775 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3256 2.9712 -3.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8200 2.1953 -2.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0799 0.7163 -2.9233 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3174 3.8773 -2.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6745 -1.0022 -2.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 3.4907 -2.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8909 -0.5435 -2.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6654 -2.4069 -4.1873 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5939 5.5370 -3.4256 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1950 -1.9527 -1.1267 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5133 -4.9391 -2.9950 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7443 -2.1774 -2.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2309 -2.5240 -2.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0326 -2.9405 -4.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7588 -0.9706 -4.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2917 -2.2994 -1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9833 -4.4697 -4.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6771 -2.1945 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8138 -0.7628 -5.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3339 0.0889 -1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2887 3.2856 -3.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1535 1.9067 -1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5498 -2.0447 -1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2816 4.2266 -2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7051 -1.2427 -2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7629 -2.5814 -1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4974 -5.9047 -3.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1672 -2.8648 -3.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5846 -1.1561 -3.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8079 -1.8366 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3906 -3.5453 -2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5959 -2.6006 -3.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5189 -2.5869 -5.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6619 -0.5645 -4.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8858 -0.4592 -4.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4514 -3.3207 -0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8687 -1.6120 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3077 -4.8064 -5.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9823 -4.8642 -4.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1092 -1.5658 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5295 -3.2425 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 -1.9476 0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7625 0.3030 -6.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9714 -1.2725 -6.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7467 -1.1707 -6.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 2 0 0 0 0 2 4 1 0 0 0 0 2 9 2 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 14 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 11 2 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 14 30 1 0 0 0 0 15 21 1 0 0 0 0 15 31 1 0 0 0 0 16 20 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 M END > HYDROXYCHLOROQUINE > 167 $$$$ -ISIS- 02210509232D 50 52 0 0 0 0 0 0 0 0999 -0.0187 1.5258 0.0104 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1563 0.0159 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3747 -1.8314 1.7333 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4415 1.8962 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5069 -0.3817 1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 1.9234 -1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6553 2.2133 1.0893 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2354 -2.1841 2.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9938 -2.4814 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9578 2.7734 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2659 1.3545 -0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1560 1.5144 -1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5761 3.4381 -1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 -3.8516 1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9469 -3.5026 2.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6053 1.6943 -1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2972 3.1133 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2394 3.8358 -2.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8192 1.9121 -2.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1203 2.5763 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7134 3.4268 -2.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2125 -0.2521 0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3293 -0.5085 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5630 -0.1138 1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0213 0.1427 2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1795 1.4189 -2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5854 1.9489 1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9718 -1.3982 3.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6248 -2.3208 3.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2585 -2.6166 -0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8440 -1.9004 0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3146 3.1935 1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 0.6655 -1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2313 0.4353 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6583 2.0189 -0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0785 3.9426 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4740 3.7295 -1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 -4.5560 1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -4.2504 0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0279 -3.3631 2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6611 -4.2877 3.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2495 1.2706 -1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7005 3.7989 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 4.9149 -2.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 3.3313 -3.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3169 1.4076 -3.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8694 1.6207 -2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1668 2.8418 -0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2158 3.9313 -1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1859 3.7101 -3.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 5 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 15 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 17 1 0 0 0 0 10 32 1 0 0 0 0 11 16 2 0 0 0 0 11 33 1 0 0 0 0 12 19 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 18 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 20 1 0 0 0 0 16 42 1 0 0 0 0 17 20 2 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 M END > PROCYCLIDINE > DISCONTINUED > 168 $$$$ -ISIS- 02210509232D 26 26 0 0 0 0 0 0 0 0999 -0.0013 1.3366 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2698 -2.7632 0.3171 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1261 2.0383 -0.1007 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 1.9141 0.4476 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1453 -2.0841 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1604 -0.7002 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4445 -2.1639 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2136 -4.2236 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5405 -0.7886 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1225 3.4967 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3553 1.3426 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3819 -0.0353 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2022 -2.6104 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3439 -2.7563 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1456 -4.5132 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1148 -4.6530 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3386 -4.5914 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5067 -0.3062 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 3.7649 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8523 3.9287 -0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 3.8817 -0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1653 0.2705 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 1.7008 -1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1331 1.5388 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4270 1.0410 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 6 2 0 0 0 0 2 9 1 0 0 0 0 2 8 1 0 0 0 0 3 7 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 13 2 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 M CHG 1 2 1 M END > PYRIDOSTIGMINE > 169 $$$$ -ISIS- 02210509232D 48 49 0 0 0 0 0 0 0 0999 -0.0178 1.4648 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3886 -2.0415 0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 -0.5347 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6288 -2.7940 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3477 -2.6329 0.0593 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6126 -4.1943 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8308 -2.1137 0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9655 -4.2115 0.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9860 -2.8210 0.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7734 -4.8920 0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1112 -4.9066 1.1254 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3812 1.9054 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6179 1.8852 -1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7728 -6.2930 1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0277 -7.1373 1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6654 -8.6217 1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 3.4341 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 3.4128 -1.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9203 -9.4660 1.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7602 3.9659 -1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0819 -0.1762 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7561 -0.1814 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3492 -0.3574 -0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 -0.3626 0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 -4.7236 0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8477 -1.0339 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9142 -2.2973 1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7620 -5.9720 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8888 1.5220 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8745 1.5231 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0191 1.5040 -2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6298 1.4865 -1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3617 -6.5147 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0317 -6.5273 1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4388 -6.9156 2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7688 -6.9030 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2543 -8.8434 0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9243 -8.8560 1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9281 3.8189 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4834 3.7568 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1344 3.7203 -2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 3.7969 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6614 -9.2317 0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6622 -10.5235 1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3314 -9.2443 2.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7283 5.0549 -1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3174 3.6421 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 11 2 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 19 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 M END > DYCLONINE > DISCONTINUED > 170 $$$$ -ISIS- 02210509232D 54 57 0 0 0 0 0 0 0 0 0 -0.4916 1.7716 1.2469 O 0 0 0 0 0 0 0 0 0 -3.9478 -1.7414 1.9860 O 0 0 0 0 0 0 0 0 0 1.1691 -1.1866 1.9678 O 0 0 0 0 0 0 0 0 0 1.1632 -0.4198 4.4570 O 0 0 0 0 0 0 0 0 0 -9.2692 -1.0079 -2.0411 O 0 0 0 0 0 0 0 0 0 -1.7150 -0.2991 0.9398 C 0 0 0 0 0 0 0 0 0 -2.0259 -0.2336 -0.5797 C 0 0 0 0 0 0 0 0 0 -3.1969 -1.1639 -0.8384 C 0 0 0 0 0 0 0 0 0 -4.4100 -0.6000 -0.0817 C 0 0 0 0 0 0 0 0 0 -0.3457 0.3643 1.0462 C 0 0 0 0 0 0 0 0 0 -2.8579 0.3900 1.6604 C 0 0 0 0 0 0 0 0 0 -0.6866 -0.6625 -1.1894 C 0 0 0 0 0 0 0 0 0 -4.1228 -0.4459 1.4088 C 0 0 0 0 0 0 0 0 0 -5.5993 -1.5457 -0.2740 C 0 0 0 0 0 0 0 0 0 0.3515 0.0849 -0.3086 C 0 0 0 0 0 0 0 0 0 -3.5030 -1.2083 -2.3369 C 0 0 0 0 0 0 0 0 0 -1.6202 -1.7591 1.3874 C 0 0 0 0 0 0 0 0 0 -4.6577 -2.1805 -2.5980 C 0 0 0 0 0 0 0 0 0 -5.8354 -1.7573 -1.7401 C 0 0 0 0 0 0 0 0 0 0.4430 -0.2446 2.1768 C 0 0 0 0 0 0 0 0 0 -5.2244 -2.8964 0.3391 C 0 0 0 0 0 0 0 0 0 -6.7944 -1.0456 0.4629 C 0 0 0 0 0 0 0 0 0 -7.0170 -1.5806 -2.3153 C 0 0 0 0 0 0 0 0 0 0.3256 0.3221 3.5682 C 0 0 0 0 0 0 0 0 0 -7.9816 -0.8572 -0.0913 C 0 0 0 0 0 0 0 0 0 -8.1755 -1.1384 -1.5238 C 0 0 0 0 0 0 0 0 0 -2.2796 0.7851 -0.8729 H 0 0 0 0 0 0 0 0 0 -2.9631 -2.1618 -0.4673 H 0 0 0 0 0 0 0 0 0 -4.6726 0.3723 -0.4987 H 0 0 0 0 0 0 0 0 0 -2.6493 0.4353 2.7293 H 0 0 0 0 0 0 0 0 0 -2.9932 1.3966 1.2647 H 0 0 0 0 0 0 0 0 0 -0.5545 -1.7415 -1.1096 H 0 0 0 0 0 0 0 0 0 -0.6147 -0.3398 -2.2280 H 0 0 0 0 0 0 0 0 0 -4.9719 0.0437 1.8856 H 0 0 0 0 0 0 0 0 0 0.6376 1.0237 -0.7827 H 0 0 0 0 0 0 0 0 0 1.2310 -0.5404 -0.1548 H 0 0 0 0 0 0 0 0 0 -3.7828 -0.2122 -2.6797 H 0 0 0 0 0 0 0 0 0 -2.6180 -1.5425 -2.8783 H 0 0 0 0 0 0 0 0 0 -0.7044 -2.2008 0.9947 H 0 0 0 0 0 0 0 0 0 -1.6078 -1.8052 2.4764 H 0 0 0 0 0 0 0 0 0 -2.4808 -2.3115 1.0101 H 0 0 0 0 0 0 0 0 0 -4.9378 -2.1448 -3.6508 H 0 0 0 0 0 0 0 0 0 -4.3537 -3.1928 -2.3317 H 0 0 0 0 0 0 0 0 0 -5.3417 -2.8491 1.4218 H 0 0 0 0 0 0 0 0 0 -5.8764 -3.6716 -0.0634 H 0 0 0 0 0 0 0 0 0 -4.1881 -3.1308 0.0958 H 0 0 0 0 0 0 0 0 0 -6.6850 -0.8235 1.5141 H 0 0 0 0 0 0 0 0 0 0.4007 2.1394 1.3070 H 0 0 0 0 0 0 0 0 0 -3.7684 -1.6063 2.9266 H 0 0 0 0 0 0 0 0 0 -7.1297 -1.7624 -3.3739 H 0 0 0 0 0 0 0 0 0 -0.7097 0.2534 3.9024 H 0 0 0 0 0 0 0 0 0 0.6369 1.3667 3.5626 H 0 0 0 0 0 0 0 0 0 -8.8064 -0.4973 0.5059 H 0 0 0 0 0 0 0 0 0 1.0587 -0.0258 5.3339 H 0 0 0 0 0 0 0 0 0 10 1 1 0 2 0 0 1 48 1 0 2 0 0 13 2 1 0 2 0 0 2 49 1 0 2 0 0 3 20 2 0 2 0 0 4 24 1 0 2 0 0 4 54 1 0 2 0 0 5 26 2 0 2 0 0 6 7 1 0 2 0 0 6 10 1 0 2 0 0 6 11 1 0 2 0 0 6 17 1 0 2 0 0 7 8 1 0 2 0 0 7 12 1 0 2 0 0 7 27 1 0 2 0 0 8 9 1 0 2 0 0 8 16 1 0 2 0 0 8 28 1 0 2 0 0 9 13 1 0 2 0 0 9 14 1 0 2 0 0 9 29 1 0 2 0 0 10 15 1 0 2 0 0 10 20 1 0 2 0 0 11 13 1 0 2 0 0 11 30 1 0 2 0 0 11 31 1 0 2 0 0 12 15 1 0 2 0 0 12 32 1 0 2 0 0 12 33 1 0 2 0 0 13 34 1 0 2 0 0 14 19 1 0 2 0 0 14 21 1 0 2 0 0 14 22 1 0 2 0 0 15 35 1 0 2 0 0 15 36 1 0 2 0 0 16 18 1 0 2 0 0 16 37 1 0 2 0 0 16 38 1 0 2 0 0 17 39 1 0 2 0 0 17 40 1 0 2 0 0 17 41 1 0 2 0 0 18 19 1 0 2 0 0 18 42 1 0 2 0 0 18 43 1 0 2 0 0 19 23 2 0 2 0 0 20 24 1 0 2 0 0 21 44 1 0 2 0 0 21 45 1 0 2 0 0 21 46 1 0 2 0 0 22 25 2 0 2 0 0 22 47 1 0 2 0 0 23 26 1 0 2 0 0 23 50 1 0 2 0 0 24 51 1 0 2 0 0 24 52 1 0 2 0 0 25 26 1 0 2 0 0 25 53 1 0 2 0 0 M END > PREDNISOLONE > 171 $$$$ -ISIS- 02210509232D 59 62 0 0 0 0 0 0 0 0999 0.1012 1.5548 -0.1490 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9699 5.4080 -0.1041 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1976 0.0753 0.0675 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0411 2.9668 -0.7179 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6533 1.6064 -0.1698 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5485 4.0198 0.2811 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1217 5.5249 -1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3719 2.5085 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0431 3.9270 0.5029 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8236 6.2879 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4845 -0.3036 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4606 6.7678 -1.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9942 -0.6808 -0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9905 0.4056 -1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5673 3.0861 -0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1305 7.5364 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5846 7.8567 -0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8854 4.3592 -1.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1462 -0.5613 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7959 -0.1700 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 -0.7141 -1.7545 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8792 -0.5945 -0.7572 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3852 -0.1782 0.8055 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0232 8.9265 -0.5649 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2787 -0.2142 1.4645 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4486 1.9997 -1.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6306 4.2663 -0.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4676 6.0386 1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2705 -1.0019 -1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 3.7929 1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0534 1.4739 0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5899 3.1195 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4563 2.4523 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0979 2.2552 1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2474 4.6333 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1977 5.9381 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3010 6.9552 -2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4725 -1.3201 0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6492 -1.2791 -1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8172 0.6431 -2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0199 0.0846 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9964 3.1521 0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9737 2.2191 -1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3769 8.2497 -1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6107 4.2151 -2.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9538 4.5649 -1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7798 -0.7952 1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9472 0.8704 0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4685 -1.1591 1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5282 2.1325 -1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0152 2.9429 -1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2247 1.2405 -2.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5786 4.1968 -0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3021 5.4560 1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7962 7.0598 1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6589 6.0493 1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8642 -1.3109 -2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7966 -1.8395 -0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9640 -0.1739 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 1 26 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 2 28 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 6 1 0 0 0 0 4 32 1 0 0 0 0 5 14 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 30 1 0 0 0 0 7 12 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 27 1 0 0 0 0 9 35 1 0 0 0 0 10 16 2 0 0 0 0 10 36 1 0 0 0 0 11 20 1 0 0 0 0 11 21 2 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 24 2 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 19 29 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 M END > PREDNISOLONE ACETATE > 172 $$$$ edesign 47 49 0 0 0 0 0 0 0 0999 -0.0187 1.5258 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3557 2.0329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6709 -0.4649 -1.1737 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0059 2.2833 -1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0186 2.2730 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4126 -2.0635 0.0045 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1022 -0.0728 1.1886 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3319 2.7719 -1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3578 2.0550 -2.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3988 2.7824 1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4655 2.0641 2.3491 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8479 -2.5931 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7437 -2.5243 -1.1712 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9812 3.0007 -0.0402 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9745 3.0194 -2.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0113 2.3061 -3.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0822 3.0292 2.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1268 2.3034 3.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8292 -4.0177 0.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3169 2.7872 -3.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3061 2.0571 -4.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2220 3.4499 2.4434 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3837 2.7669 3.5293 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5543 2.0883 4.5326 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0109 3.0544 -4.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 1.8868 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 1.8773 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 -0.1726 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1737 -0.1242 -1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8854 -2.4246 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6049 -0.4135 1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3445 1.6813 -2.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3848 -2.1704 0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3480 -2.3064 -0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 -2.1837 -1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9877 3.3932 -2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7510 -4.3099 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7805 2.9612 -5.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0376 1.7857 -5.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5902 1.2443 -4.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8007 2.9171 4.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5335 2.1545 -5.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2729 3.3366 -5.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7281 3.8652 -4.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 30 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 11 35 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 17 22 2 0 0 0 0 17 39 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 25 1 0 0 0 0 20 26 2 0 0 0 0 21 40 1 0 0 0 0 22 27 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 25 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > RIBOFLAVIN > 173 $$$$ -ISIS- 02210509232D 18 17 0 0 0 0 0 0 0 0 0 2.0656 -0.2240 3.4926 Cl 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 -2.1352 -0.1312 -1.2857 C 0 0 0 0 0 0 0 0 0 0.7309 -0.5033 1.2229 C 0 0 0 0 0 0 0 0 0 0.6911 -0.4788 -1.2091 C 0 0 0 0 0 0 0 0 0 1.2260 0.3511 2.0862 C 0 0 0 0 0 0 0 0 0 1.2406 -0.8574 -2.1750 C 0 0 0 0 0 0 0 0 0 -1.4190 -1.6203 0.0965 H 0 0 0 0 0 0 0 0 0 -1.9701 -0.1109 0.8621 H 0 0 0 0 0 0 0 0 0 -1.5984 -0.5539 -2.1349 H 0 0 0 0 0 0 0 0 0 -3.1578 -0.5085 -1.2779 H 0 0 0 0 0 0 0 0 0 -2.1495 0.9555 -1.3693 H 0 0 0 0 0 0 0 0 0 0.8456 -1.5646 1.3870 H 0 0 0 0 0 0 0 0 0 0.9045 1.7168 0.0026 H 0 0 0 0 0 0 0 0 0 1.1113 1.4124 1.9221 H 0 0 0 0 0 0 0 0 0 1.7320 -1.1960 -3.0389 H 0 0 0 0 0 0 0 0 0 1 8 1 0 2 0 0 3 2 1 0 2 0 0 2 16 1 0 2 0 0 3 4 1 0 2 0 0 3 6 1 0 2 0 0 3 7 1 0 2 0 0 4 5 1 0 2 0 0 4 10 1 0 2 0 0 4 11 1 0 2 0 0 5 12 1 0 2 0 0 5 13 1 0 2 0 0 5 14 1 0 2 0 0 6 8 2 0 2 0 0 6 15 1 0 2 0 0 7 9 3 0 2 0 0 8 17 1 0 2 0 0 9 18 1 0 2 0 0 M END > ETHCHLORVYNOL > DISCONTINUED > 174 $$$$ -ISIS- 02210509232D 61 64 0 0 0 0 0 0 0 0999 -0.9853 1.6855 0.5230 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9202 3.8512 0.2514 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4165 5.0138 -0.6170 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0910 2.5321 -0.5161 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5095 0.3710 1.0922 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5349 1.4205 0.3550 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8099 4.7378 -1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 4.0987 0.6341 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1309 2.9101 1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9206 0.1250 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 5.6272 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5619 -0.7221 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5389 0.0201 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 2.2920 -0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2732 6.3127 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1152 3.3824 -1.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5512 6.9655 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5017 0.6210 1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6931 3.7909 1.4159 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0836 0.6320 1.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1194 -0.4783 -0.4032 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3273 0.2709 0.7804 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5239 1.2366 2.3676 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4529 7.6623 -0.0643 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4597 0.3949 2.5201 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6202 1.9486 -0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1091 7.4323 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3003 4.3124 -0.5542 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5072 5.1080 -1.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7925 0.2462 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 2.5685 -1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0302 1.4168 1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5930 4.9912 1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1848 3.0936 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5862 2.7626 2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7866 5.3627 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1123 -1.2791 1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1126 -1.3984 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2771 0.0673 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5076 -0.4604 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1229 2.3241 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7186 1.3161 -1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2249 6.6113 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5988 6.1525 1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6296 3.3022 -2.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1930 3.2684 -1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0544 0.1851 2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0205 1.7166 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 -0.4566 2.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6372 2.3165 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0330 2.6942 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6429 1.0225 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7703 7.6281 -1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0201 8.3370 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2135 4.4653 -0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 5.6137 -1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0123 5.6721 -2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2808 4.1052 -2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5737 -0.3012 -0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3856 -0.3814 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3518 1.1502 0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 1 26 1 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 3 29 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 31 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 11 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 20 1 0 0 0 0 10 21 2 0 0 0 0 11 17 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 27 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 27 1 0 0 0 0 17 24 2 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 18 30 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 M END > FLUDROCORTISONE ACETATE > 175 $$$$ -ISIS- 02210509232D 23 23 0 0 0 0 0 0 0 0 0 -0.0178 1.4648 0.0101 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 -2.1247 -0.1373 -1.2662 C 0 0 0 0 0 0 0 0 0 0.7421 -0.5109 1.2415 C 0 0 0 0 0 0 0 0 0 -2.0711 -0.9707 -2.3677 C 0 0 0 0 0 0 0 0 0 -2.8172 1.0571 -1.3361 C 0 0 0 0 0 0 0 0 0 -2.7052 -0.6071 -3.5410 C 0 0 0 0 0 0 0 0 0 -3.4513 1.4207 -2.5093 C 0 0 0 0 0 0 0 0 0 -3.3933 0.5897 -3.6125 C 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 -1.4190 -1.6203 0.0965 H 0 0 0 0 0 0 0 0 0 -1.9701 -0.1109 0.8621 H 0 0 0 0 0 0 0 0 0 0.7568 -1.6008 1.2356 H 0 0 0 0 0 0 0 0 0 1.7647 -0.1336 1.2338 H 0 0 0 0 0 0 0 0 0 0.2319 -0.1594 2.1383 H 0 0 0 0 0 0 0 0 0 -1.5335 -1.9057 -2.3119 H 0 0 0 0 0 0 0 0 0 -2.8630 1.7060 -0.4740 H 0 0 0 0 0 0 0 0 0 0.9445 1.7678 0.0025 H 0 0 0 0 0 0 0 0 0 -0.4199 1.7541 -0.8690 H 0 0 0 0 0 0 0 0 0 -2.6628 -1.2578 -4.4019 H 0 0 0 0 0 0 0 0 0 -3.9927 2.3536 -2.5638 H 0 0 0 0 0 0 0 0 0 -3.8885 0.8740 -4.5293 H 0 0 0 0 0 0 0 0 0 2 1 1 0 2 0 0 1 19 1 0 2 0 0 1 20 1 0 2 0 0 2 3 1 0 2 0 0 2 5 1 0 2 0 0 2 11 1 0 2 0 0 3 4 1 0 2 0 0 3 12 1 0 2 0 0 3 13 1 0 2 0 0 4 6 2 0 2 0 0 4 7 1 0 2 0 0 5 14 1 0 2 0 0 5 15 1 0 2 0 0 5 16 1 0 2 0 0 6 8 1 0 2 0 0 6 17 1 0 2 0 0 7 9 2 0 2 0 0 7 18 1 0 2 0 0 8 10 2 0 2 0 0 8 21 1 0 2 0 0 9 10 1 0 2 0 0 9 22 1 0 2 0 0 10 23 1 0 2 0 0 M END > DEXTROAMPHETAMINE > 176 $$$$ edesign 24 24 0 0 0 0 0 0 0 0999 -0.0187 1.5258 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3951 2.0474 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 -0.5342 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5820 -0.4790 -1.2614 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0312 2.2927 -1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0521 2.2852 1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3272 2.7709 -1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3479 2.7638 1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9905 3.0049 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 3.4749 -0.0296 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 1.8868 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 1.8773 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6044 -0.3639 0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0289 -0.1745 -0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4118 -1.6241 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8569 -0.1819 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4809 -1.4829 -1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0049 -0.1239 -2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5145 2.1100 -2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5516 2.0970 2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8237 2.9620 -2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8604 2.9500 2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2078 4.4402 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 14 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 7 9 2 0 0 0 0 7 21 1 0 0 0 0 8 10 2 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 11 24 1 0 0 0 0 M END > HYDROXYAMPHETAMINE > 177 $$$$ -ISIS- 02210509232D 79 80 0 0 0 0 0 0 0 0 0 -8.9772 -5.3781 0.7805 O 0 0 0 0 0 0 0 0 0 -10.1430 -7.6909 -3.7504 O 0 0 0 0 0 0 0 0 0 -0.6623 1.8891 -0.5891 C 0 0 0 0 0 0 0 0 0 -0.5253 0.3711 -0.4563 C 0 0 0 0 0 0 0 0 0 -3.1648 -2.4004 -0.0352 C 0 0 0 0 0 0 0 0 0 -1.9135 -0.2556 -0.3122 C 0 0 0 0 0 0 0 0 0 -1.7765 -1.7737 -0.1794 C 0 0 0 0 0 0 0 0 0 0.7283 2.5270 -0.6080 C 0 0 0 0 0 0 0 0 0 -3.0224 -3.9019 0.2221 C 0 0 0 0 0 0 0 0 0 0.5904 4.0508 -0.6150 C 0 0 0 0 0 0 0 0 0 1.9809 4.6886 -0.6338 C 0 0 0 0 0 0 0 0 0 -1.3943 2.2233 -1.8904 C 0 0 0 0 0 0 0 0 0 -4.4020 -4.5066 0.4899 C 0 0 0 0 0 0 0 0 0 -3.9614 -2.1769 -1.3222 C 0 0 0 0 0 0 0 0 0 1.8430 6.2124 -0.6409 C 0 0 0 0 0 0 0 0 0 -4.2596 -6.0080 0.7473 C 0 0 0 0 0 0 0 0 0 3.2295 6.8505 -0.5340 C 0 0 0 0 0 0 0 0 0 1.1756 6.6580 -1.9435 C 0 0 0 0 0 0 0 0 0 -5.6185 -6.6036 1.0111 C 0 0 0 0 0 0 0 0 0 -6.2941 -7.1530 0.0323 C 0 0 0 0 0 0 0 0 0 -6.2003 -6.5673 2.4008 C 0 0 0 0 0 0 0 0 0 -7.6007 -7.8482 0.3159 C 0 0 0 0 0 0 0 0 0 -8.6788 -7.2696 -0.5639 C 0 0 0 0 0 0 0 0 0 -8.9807 -7.8657 -1.7274 C 0 0 0 0 0 0 0 0 0 -9.4003 -6.0534 -0.1365 C 0 0 0 0 0 0 0 0 0 -10.6447 -5.6677 -0.8380 C 0 0 0 0 0 0 0 0 0 -10.9576 -6.2899 -2.0613 C 0 0 0 0 0 0 0 0 0 -10.0348 -7.3114 -2.6014 C 0 0 0 0 0 0 0 0 0 -8.2389 -9.1091 -2.1457 C 0 0 0 0 0 0 0 0 0 -11.5007 -4.7099 -0.3117 C 0 0 0 0 0 0 0 0 0 -12.1203 -5.9423 -2.7353 C 0 0 0 0 0 0 0 0 0 -12.6591 -4.3730 -0.9966 C 0 0 0 0 0 0 0 0 0 -12.9659 -4.9833 -2.1970 C 0 0 0 0 0 0 0 0 0 -1.2290 2.2781 0.2568 H 0 0 0 0 0 0 0 0 0 -0.0366 -0.0287 -1.3449 H 0 0 0 0 0 0 0 0 0 0.0728 0.1358 0.4241 H 0 0 0 0 0 0 0 0 0 -3.6878 -1.9364 0.8010 H 0 0 0 0 0 0 0 0 0 -2.4022 0.1442 0.5764 H 0 0 0 0 0 0 0 0 0 -2.5116 -0.0204 -1.1926 H 0 0 0 0 0 0 0 0 0 -1.1785 -2.0089 0.7010 H 0 0 0 0 0 0 0 0 0 -1.2879 -2.1735 -1.0680 H 0 0 0 0 0 0 0 0 0 1.2825 2.2164 0.2778 H 0 0 0 0 0 0 0 0 0 1.2630 2.2064 -1.5021 H 0 0 0 0 0 0 0 0 0 -2.5795 -4.3799 -0.6517 H 0 0 0 0 0 0 0 0 0 -2.3808 -4.0627 1.0885 H 0 0 0 0 0 0 0 0 0 0.0361 4.3613 -1.5007 H 0 0 0 0 0 0 0 0 0 0.0557 4.3713 0.2791 H 0 0 0 0 0 0 0 0 0 2.5352 4.3781 0.2519 H 0 0 0 0 0 0 0 0 0 2.5156 4.3681 -1.5280 H 0 0 0 0 0 0 0 0 0 -2.3850 1.7688 -1.8769 H 0 0 0 0 0 0 0 0 0 -1.4920 3.3048 -1.9849 H 0 0 0 0 0 0 0 0 0 -0.8276 1.8343 -2.7363 H 0 0 0 0 0 0 0 0 0 -4.8449 -4.0286 1.3637 H 0 0 0 0 0 0 0 0 0 -5.0436 -4.3457 -0.3764 H 0 0 0 0 0 0 0 0 0 -4.9505 -2.6234 -1.2195 H 0 0 0 0 0 0 0 0 0 -4.0629 -1.1072 -1.5056 H 0 0 0 0 0 0 0 0 0 -3.4384 -2.6409 -2.1585 H 0 0 0 0 0 0 0 0 0 1.2325 6.5259 0.2059 H 0 0 0 0 0 0 0 0 0 -3.8168 -6.4860 -0.1265 H 0 0 0 0 0 0 0 0 0 -3.6180 -6.1689 1.6137 H 0 0 0 0 0 0 0 0 0 3.8400 6.5370 -1.3808 H 0 0 0 0 0 0 0 0 0 3.1312 7.9360 -0.5390 H 0 0 0 0 0 0 0 0 0 3.7050 6.5330 0.3940 H 0 0 0 0 0 0 0 0 0 1.0773 7.7436 -1.9485 H 0 0 0 0 0 0 0 0 0 1.7861 6.3446 -2.7903 H 0 0 0 0 0 0 0 0 0 0.1878 6.2035 -2.0197 H 0 0 0 0 0 0 0 0 0 -5.9146 -7.1077 -0.9778 H 0 0 0 0 0 0 0 0 0 -5.5077 -6.0587 3.0714 H 0 0 0 0 0 0 0 0 0 -7.1491 -6.0310 2.3835 H 0 0 0 0 0 0 0 0 0 -6.3649 -7.5858 2.7525 H 0 0 0 0 0 0 0 0 0 -7.4974 -8.9137 0.1108 H 0 0 0 0 0 0 0 0 0 -7.8694 -7.7040 1.3624 H 0 0 0 0 0 0 0 0 0 -8.7611 -9.9881 -1.7679 H 0 0 0 0 0 0 0 0 0 -8.1908 -9.1547 -3.2337 H 0 0 0 0 0 0 0 0 0 -7.2283 -9.0837 -1.7381 H 0 0 0 0 0 0 0 0 0 -11.2661 -4.2296 0.6268 H 0 0 0 0 0 0 0 0 0 -12.3652 -6.4159 -3.6745 H 0 0 0 0 0 0 0 0 0 -13.3261 -3.6283 -0.5880 H 0 0 0 0 0 0 0 0 0 -13.8708 -4.7120 -2.7204 H 0 0 0 0 0 0 0 0 0 1 25 2 0 2 0 0 2 28 2 0 2 0 0 3 4 1 0 2 0 0 3 8 1 0 2 0 0 3 12 1 0 2 0 0 3 34 1 0 2 0 0 4 6 1 0 2 0 0 4 35 1 0 2 0 0 4 36 1 0 2 0 0 5 7 1 0 2 0 0 5 9 1 0 2 0 0 5 14 1 0 2 0 0 5 37 1 0 2 0 0 6 7 1 0 2 0 0 6 38 1 0 2 0 0 6 39 1 0 2 0 0 7 40 1 0 2 0 0 7 41 1 0 2 0 0 8 10 1 0 2 0 0 8 42 1 0 2 0 0 8 43 1 0 2 0 0 9 13 1 0 2 0 0 9 44 1 0 2 0 0 9 45 1 0 2 0 0 10 11 1 0 2 0 0 10 46 1 0 2 0 0 10 47 1 0 2 0 0 11 15 1 0 2 0 0 11 48 1 0 2 0 0 11 49 1 0 2 0 0 12 50 1 0 2 0 0 12 51 1 0 2 0 0 12 52 1 0 2 0 0 13 16 1 0 2 0 0 13 53 1 0 2 0 0 13 54 1 0 2 0 0 14 55 1 0 2 0 0 14 56 1 0 2 0 0 14 57 1 0 2 0 0 15 17 1 0 2 0 0 15 18 1 0 2 0 0 15 58 1 0 2 0 0 16 19 1 0 2 0 0 16 59 1 0 2 0 0 16 60 1 0 2 0 0 17 61 1 0 2 0 0 17 62 1 0 2 0 0 17 63 1 0 2 0 0 18 64 1 0 2 0 0 18 65 1 0 2 0 0 18 66 1 0 2 0 0 19 20 2 0 2 0 0 19 21 1 0 2 0 0 20 22 1 0 2 0 0 20 67 1 0 2 0 0 21 68 1 0 2 0 0 21 69 1 0 2 0 0 21 70 1 0 2 0 0 22 23 1 0 2 0 0 22 71 1 0 2 0 0 22 72 1 0 2 0 0 23 24 2 0 2 0 0 23 25 1 0 2 0 0 24 28 1 0 2 0 0 24 29 1 0 2 0 0 25 26 1 0 2 0 0 26 27 1 0 2 0 0 26 30 2 0 2 0 0 27 28 1 0 2 0 0 27 31 2 0 2 0 0 29 73 1 0 2 0 0 29 74 1 0 2 0 0 29 75 1 0 2 0 0 30 32 1 0 2 0 0 30 76 1 0 2 0 0 31 33 1 0 2 0 0 31 77 1 0 2 0 0 32 33 2 0 2 0 0 32 78 1 0 2 0 0 33 79 1 0 2 0 0 M END > PHYTONADIONE > 178 $$$$ -ISIS- 02210509232D 78 79 0 0 0 0 0 0 0 0999 4.2653 1.4057 1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1049 2.5571 1.5339 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2692 3.7614 1.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1437 4.9606 2.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3103 6.1617 2.0974 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7842 -0.2844 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0883 0.1449 1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1482 -0.5827 2.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9033 -1.7389 2.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5995 -2.1682 1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5404 -1.4418 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7037 0.6248 -1.3512 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7544 2.3073 2.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1306 2.7540 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6861 2.1022 3.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4628 3.1925 -0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8692 7.3462 2.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6230 14.5119 3.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7834 13.3604 3.3943 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6191 12.1561 3.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7446 10.9569 2.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5780 9.7559 2.8308 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0190 8.5714 2.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1345 16.1992 4.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7937 15.7696 3.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6920 16.4943 2.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9318 17.6482 2.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2727 18.0781 3.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3740 17.3547 4.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2560 15.2857 6.3208 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7576 13.1636 4.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1339 13.6102 2.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4281 12.7547 5.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2022 13.8153 1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8254 8.4997 2.3062 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0628 7.4178 2.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4329 1.3322 1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8795 1.5368 0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7873 3.9468 0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5081 3.6153 2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6256 4.7753 2.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9048 5.1067 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3562 6.1044 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6052 -0.2474 3.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9499 -2.3069 3.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1900 -3.0713 1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0839 -1.7774 -0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3745 1.4137 2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3774 3.1616 3.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8314 3.5227 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 1.8190 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1680 1.9169 4.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0660 2.9958 3.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0631 1.2479 3.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6708 2.4891 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0376 4.1881 -0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2042 3.2126 -1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0238 14.3720 4.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4449 14.5963 3.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3802 12.3022 2.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1010 11.9708 4.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9835 10.8108 3.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2627 11.1423 1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 9.8131 2.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2069 16.1592 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 18.2143 1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6789 18.9798 3.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8591 17.6906 5.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2071 14.0927 4.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0695 12.3796 4.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5109 12.7559 1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 14.5038 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6827 12.7252 6.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8777 11.7683 5.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2016 13.4795 5.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8252 14.6697 1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8223 12.9217 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7203 14.0007 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 17 1 0 0 0 0 5 43 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 10 11 2 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 13 15 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 16 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 23 1 0 0 0 0 17 36 2 0 0 0 0 18 25 1 0 0 0 0 18 19 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 22 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 23 1 0 0 0 0 22 64 1 0 0 0 0 23 35 2 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 65 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 28 29 2 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 31 33 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 34 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 M CHG 2 2 1 19 1 M END > AMBENONIUM > 179 $$$$ edesign 36 37 0 0 0 0 0 0 0 0 0 0.1780 1.2079 0.0076 O 0 0 0 0 0 0 0 0 0 1.0606 -0.8148 0.1217 O 0 0 0 0 0 0 0 0 0 -0.5839 -2.6770 1.3761 N 0 0 0 0 0 0 0 0 0 -1.1373 -2.2961 0.0722 C 0 0 0 0 0 0 0 0 0 -2.5040 -2.9554 -0.1226 C 0 0 0 0 0 0 0 0 0 -1.2926 -0.7753 0.0102 C 0 0 0 0 0 0 0 0 0 -2.3371 -4.4779 -0.0967 C 0 0 0 0 0 0 0 0 0 -1.6468 -4.8801 1.2104 C 0 0 0 0 0 0 0 0 0 -0.3248 -4.1202 1.3356 C 0 0 0 0 0 0 0 0 0 -1.9922 -0.3935 -1.2688 C 0 0 0 0 0 0 0 0 0 0.0683 -0.1292 0.0506 C 0 0 0 0 0 0 0 0 0 -3.2106 0.2577 -1.2224 C 0 0 0 0 0 0 0 0 0 -1.4127 -0.6895 -2.4884 C 0 0 0 0 0 0 0 0 0 -3.8523 0.6079 -2.3956 C 0 0 0 0 0 0 0 0 0 -2.0544 -0.3394 -3.6617 C 0 0 0 0 0 0 0 0 0 -3.2754 0.3071 -3.6153 C 0 0 0 0 0 0 0 0 0 1.4892 1.8304 0.0465 C 0 0 0 0 0 0 0 0 0 -0.4612 -2.6229 -0.7178 H 0 0 0 0 0 0 0 0 0 -3.1741 -2.6488 0.6805 H 0 0 0 0 0 0 0 0 0 -2.9216 -2.6512 -1.0824 H 0 0 0 0 0 0 0 0 0 -1.8817 -0.4352 0.8620 H 0 0 0 0 0 0 0 0 0 -3.3163 -4.9534 -0.1536 H 0 0 0 0 0 0 0 0 0 -1.7270 -4.7927 -0.9434 H 0 0 0 0 0 0 0 0 0 -2.2910 -4.6315 2.0538 H 0 0 0 0 0 0 0 0 0 -1.4513 -5.9524 1.2040 H 0 0 0 0 0 0 0 0 0 0.3140 -2.2233 1.4538 H 0 0 0 0 0 0 0 0 0 0.3083 -4.3508 0.4789 H 0 0 0 0 0 0 0 0 0 0.1820 -4.4233 2.2518 H 0 0 0 0 0 0 0 0 0 -3.6614 0.4927 -0.2695 H 0 0 0 0 0 0 0 0 0 -0.4585 -1.1941 -2.5247 H 0 0 0 0 0 0 0 0 0 -4.8046 1.1160 -2.3594 H 0 0 0 0 0 0 0 0 0 -1.6015 -0.5704 -4.6145 H 0 0 0 0 0 0 0 0 0 -3.7769 0.5804 -4.5319 H 0 0 0 0 0 0 0 0 0 1.3785 2.9138 0.0023 H 0 0 0 0 0 0 0 0 0 1.9952 1.5543 0.9716 H 0 0 0 0 0 0 0 0 0 2.0783 1.4903 -0.8053 H 0 0 0 0 0 0 0 0 0 1 11 1 0 2 0 0 1 17 1 0 2 0 0 2 11 2 0 2 0 0 3 4 1 0 2 0 0 3 9 1 0 2 0 0 3 26 1 0 2 0 0 4 5 1 0 2 0 0 4 6 1 0 2 0 0 4 18 1 0 2 0 0 5 7 1 0 2 0 0 5 19 1 0 2 0 0 5 20 1 0 2 0 0 6 10 1 0 2 0 0 6 11 1 0 2 0 0 6 21 1 0 2 0 0 7 8 1 0 2 0 0 7 22 1 0 2 0 0 7 23 1 0 2 0 0 8 9 1 0 2 0 0 8 24 1 0 2 0 0 8 25 1 0 2 0 0 9 27 1 0 2 0 0 9 28 1 0 2 0 0 10 12 2 0 2 0 0 10 13 1 0 2 0 0 12 14 1 0 2 0 0 12 29 1 0 2 0 0 13 15 2 0 2 0 0 13 30 1 0 2 0 0 14 16 2 0 2 0 0 14 31 1 0 2 0 0 15 16 1 0 2 0 0 15 32 1 0 2 0 0 16 33 1 0 2 0 0 17 34 1 0 2 0 0 17 35 1 0 2 0 0 17 36 1 0 2 0 0 M END > METHYLPHENIDATE > 180 $$$$ -ISIS- 02210509232D 33 34 0 0 0 0 0 0 0 0999 0.2970 1.5048 0.1628 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8476 1.6182 0.0446 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4023 -0.6603 -0.1981 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1442 0.4746 -0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0926 -0.5397 1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3875 0.9692 1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 1.9770 1.4793 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3826 2.3028 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6692 -0.5535 1.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8810 -0.2473 -1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2355 2.6057 -0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1652 3.4098 1.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4041 -1.6483 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6816 0.6681 -1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2118 0.2760 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 -0.8817 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0202 -1.1119 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4601 1.1388 1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8611 1.3690 2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1584 1.9023 1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4602 2.1450 -0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 3.3632 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0068 1.9687 -1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6749 -0.1418 1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7257 -1.6403 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0854 -0.2700 2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 0.1115 -2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0793 -1.3146 -1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8232 0.2877 -1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 3.8084 2.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2399 3.5496 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3579 3.9347 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 M END > MECAMYLAMINE > DISCONTINUED > 181 $$$$ -ISIS- 02210509232D 71 74 0 0 0 0 0 0 0 0999 -0.0738 1.2868 -0.1938 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1393 -0.2110 -0.0002 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1960 5.5292 -0.0487 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3217 1.8898 0.1209 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5623 6.1391 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2662 4.0883 0.4597 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3101 3.3249 -0.3728 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8482 7.2643 0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0709 1.9540 0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6301 -0.4598 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1321 -0.5840 1.3765 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2506 0.9330 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1130 3.4443 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8901 6.3163 0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7468 -0.9899 -0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 3.9549 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0960 -1.8409 1.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6846 5.3957 -0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7856 7.9451 1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4388 -2.6844 0.9945 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3231 -1.3498 -2.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8293 9.1336 1.6419 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3689 7.0754 1.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4457 1.5733 -1.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 5.4536 -1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0755 -2.2000 3.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1618 -1.3198 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2443 -3.6827 3.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3900 -5.5301 5.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0702 -4.0473 4.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2159 -5.8946 6.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5173 1.8593 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 3.3474 -1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5871 4.0903 1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 7.6719 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0572 1.5097 0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7488 1.8401 1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1349 -0.9221 0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7119 -1.0996 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2341 1.1438 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2665 0.9931 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7966 3.9610 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4791 3.5444 -0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3133 7.0305 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6748 5.6305 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9435 3.9559 0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4321 3.3739 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5103 5.3974 -1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6395 5.8727 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1609 7.7003 2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 6.3695 2.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4164 1.1295 -1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4945 2.6507 -1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3089 1.1437 -2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 4.9619 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2650 6.4611 -1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5485 4.8839 -2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6015 -1.5973 3.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1044 -2.0061 3.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3916 -0.8397 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8493 -0.9587 -1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 -2.3998 -0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4327 -4.2854 2.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2732 -3.8767 3.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2870 -6.1327 4.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4189 -5.7240 4.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7472 -3.4446 5.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9587 -3.8534 5.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 -5.7007 6.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4437 -6.9510 6.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8929 -5.2920 7.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 1 24 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 6 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 25 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 8 2 0 0 0 0 5 18 1 0 0 0 0 6 13 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 16 1 0 0 0 0 7 33 1 0 0 0 0 8 19 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 17 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 23 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 21 2 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 2 0 0 0 0 17 26 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 23 1 0 0 0 0 19 22 2 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 28 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 30 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 M END > HYDROXYPROGESTERONE CAPROATE > 182 $$$$ -ISIS- 02210509232D 40 42 0 0 0 0 0 0 0 0999 -0.0169 1.3972 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1170 0.1997 1.7295 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 2.1111 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2726 1.6604 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9559 -0.6939 0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2945 2.1141 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7324 2.3559 1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4871 3.3367 2.8643 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 3.2646 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9238 -0.7087 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9823 -2.0791 0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 2.3622 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0666 3.1046 1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6298 4.2582 2.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0006 2.0564 3.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5059 3.9616 -0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8943 -2.0924 -0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0564 -2.7751 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5808 3.5116 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1782 3.0708 -0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0493 1.5186 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8486 1.3991 1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9776 2.9514 1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4724 3.6194 -1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6681 -0.1786 -1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7247 -2.6148 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 2.0129 1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9504 4.0613 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8215 2.5090 0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4350 3.8054 2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9797 4.4623 3.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3226 5.1909 2.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3269 2.1780 4.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8437 1.7361 2.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2121 1.3052 3.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5991 4.8606 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6170 -2.6405 -1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0770 -3.8548 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5121 4.0582 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 14 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 10 25 1 0 0 0 0 11 18 2 0 0 0 0 11 26 1 0 0 0 0 12 19 2 0 0 0 0 12 27 1 0 0 0 0 13 20 2 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > PROMAZINE > DISCONTINUED > 183 $$$$ -ISIS- 02210509232D 52 55 0 0 0 0 0 0 0 0999 0.4605 1.4106 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8893 4.1486 0.7744 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7676 1.6759 -0.3935 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2093 3.0389 -0.6287 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4883 3.7258 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3489 2.3053 -0.3065 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5009 3.0252 -1.4567 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0875 -0.3128 1.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4237 -0.1571 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7820 2.9910 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1885 5.1061 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 2.2799 -0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9694 4.4532 -1.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8383 -0.9076 -0.7234 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1170 4.8076 2.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7221 -1.0067 -1.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5576 -1.5423 1.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4338 0.5478 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2988 0.6356 2.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7417 0.4074 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2205 0.3524 3.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6359 -1.8254 3.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0300 -1.1471 -1.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2438 -0.8793 4.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0393 -0.4376 -1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4346 3.5864 -1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2827 3.0299 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8423 4.5980 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3307 2.5322 -2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8166 3.3249 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5637 2.2991 1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5331 5.9717 -0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2262 5.4291 -0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2588 1.2531 -0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5144 2.2818 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9035 4.4594 -2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2064 5.0041 -2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7547 -0.6763 -1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9016 4.1077 2.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1563 5.1295 2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 5.6745 2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9335 -1.5606 -1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8633 -2.2817 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2013 1.2079 0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6616 1.5979 2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5310 0.9576 0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5217 1.0936 4.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 -2.7861 3.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2631 -1.8106 -2.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3050 -1.1005 5.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0612 -0.5476 -1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 7 2 0 0 0 0 2 6 1 0 0 0 0 2 16 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 30 1 0 0 0 0 9 18 2 0 0 0 0 9 20 1 0 0 0 0 10 17 2 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 24 1 0 0 0 0 17 43 1 0 0 0 0 18 23 1 0 0 0 0 18 44 1 0 0 0 0 19 21 2 0 0 0 0 19 45 1 0 0 0 0 20 22 2 0 0 0 0 20 46 1 0 0 0 0 21 26 1 0 0 0 0 21 47 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 M CHG 1 2 1 M END > CLIDINIUM > DISCONTINUED > 184 $$$$ -ISIS- 02210509232D 35 36 0 0 0 0 0 0 0 0 0 0.0255 0.3289 3.0210 I 0 0 0 0 0 0 0 0 0 -0.0467 0.3611 -3.0130 I 0 0 0 0 0 0 0 0 0 3.3466 5.5830 -0.0007 I 0 0 0 0 0 0 0 0 0 -0.0164 1.3548 0.0095 O 0 0 0 0 0 0 0 0 0 1.3924 -6.8533 1.2709 O 0 0 0 0 0 0 0 0 0 1.6822 -6.9496 -0.9177 O 0 0 0 0 0 0 0 0 0 5.2157 3.0113 -0.0317 O 0 0 0 0 0 0 0 0 0 2.1431 -4.3633 -1.3076 N 0 0 0 0 0 0 0 0 0 0.0609 -4.2779 -0.0215 C 0 0 0 0 0 0 0 0 0 1.5102 -4.7677 -0.0452 C 0 0 0 0 0 0 0 0 0 0.0400 -2.7710 -0.0132 C 0 0 0 0 0 0 0 0 0 0.0130 -2.0747 -1.2075 C 0 0 0 0 0 0 0 0 0 0.0416 -2.0875 1.1887 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0.0230 -0.7057 1.1993 C 0 0 0 0 0 0 0 0 0 -0.0058 -0.6929 -1.2029 C 0 0 0 0 0 0 0 0 0 1.5346 -6.2701 0.0704 C 0 0 0 0 0 0 0 0 0 1.2797 1.7654 -0.0007 C 0 0 0 0 0 0 0 0 0 1.5781 3.1200 0.0037 C 0 0 0 0 0 0 0 0 0 2.3039 0.8295 -0.0098 C 0 0 0 0 0 0 0 0 0 2.8955 3.5371 -0.0066 C 0 0 0 0 0 0 0 0 0 3.6206 1.2464 -0.0197 C 0 0 0 0 0 0 0 0 0 3.9193 2.6010 -0.0215 C 0 0 0 0 0 0 0 0 0 -0.4608 -4.6436 -0.9059 H 0 0 0 0 0 0 0 0 0 -0.4349 -4.6530 0.8738 H 0 0 0 0 0 0 0 0 0 2.0553 -4.3301 0.7911 H 0 0 0 0 0 0 0 0 0 0.0073 -2.6113 -2.1447 H 0 0 0 0 0 0 0 0 0 0.0583 -2.6340 2.1201 H 0 0 0 0 0 0 0 0 0 3.0560 -4.7929 -1.3249 H 0 0 0 0 0 0 0 0 0 1.6082 -4.7891 -2.0496 H 0 0 0 0 0 0 0 0 0 0.7810 3.8485 0.0149 H 0 0 0 0 0 0 0 0 0 2.0716 -0.2252 -0.0087 H 0 0 0 0 0 0 0 0 0 4.4177 0.5177 -0.0260 H 0 0 0 0 0 0 0 0 0 1.4080 -7.8173 1.3451 H 0 0 0 0 0 0 0 0 0 5.4911 3.0907 0.8919 H 0 0 0 0 0 0 0 0 0 1 15 1 0 2 0 0 2 16 1 0 2 0 0 3 21 1 0 2 0 0 4 14 1 0 2 0 0 4 18 1 0 2 0 0 5 17 1 0 2 0 0 5 34 1 0 2 0 0 6 17 2 0 2 0 0 7 23 1 0 2 0 0 7 35 1 0 2 0 0 10 8 1 0 2 0 0 8 29 1 0 2 0 0 8 30 1 0 2 0 0 9 10 1 0 2 0 0 9 11 1 0 2 0 0 9 24 1 0 2 0 0 9 25 1 0 2 0 0 10 17 1 0 2 0 0 10 26 1 0 2 0 0 11 12 2 0 2 0 0 11 13 1 0 2 0 0 12 16 1 0 2 0 0 12 27 1 0 2 0 0 13 15 2 0 2 0 0 13 28 1 0 2 0 0 14 15 1 0 2 0 0 14 16 2 0 2 0 0 18 19 2 0 2 0 0 18 20 1 0 2 0 0 19 21 1 0 2 0 0 19 31 1 0 2 0 0 20 22 2 0 2 0 0 20 32 1 0 2 0 0 21 23 2 0 2 0 0 22 23 1 0 2 0 0 22 33 1 0 2 0 0 M END > LIOTHYRONINE > 185 $$$$ -ISIS- 02210509232D 53 55 0 0 0 0 0 0 0 0 0 -6.6818 7.1932 -3.3646 Cl 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 0.8538 3.8738 1.2358 O 0 0 0 0 0 0 0 0 0 -4.5268 0.9893 -2.3612 N 0 0 0 0 0 0 0 0 0 -2.1072 -0.1473 -1.2339 N 0 0 0 0 0 0 0 0 0 -4.1938 -0.4351 -2.4856 C 0 0 0 0 0 0 0 0 0 -3.2555 1.7225 -2.3241 C 0 0 0 0 0 0 0 0 0 -3.3785 -0.8805 -1.2710 C 0 0 0 0 0 0 0 0 0 -2.4403 1.2771 -1.1095 C 0 0 0 0 0 0 0 0 0 -5.2007 1.3757 -3.6080 C 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 -5.5721 2.8349 -3.5469 C 0 0 0 0 0 0 0 0 0 -6.4472 0.5470 -3.7829 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -5.4292 3.6317 -4.6675 C 0 0 0 0 0 0 0 0 0 -6.0609 3.3748 -2.3719 C 0 0 0 0 0 0 0 0 0 -6.7911 0.0715 -5.0346 C 0 0 0 0 0 0 0 0 0 -7.2437 0.2575 -2.6908 C 0 0 0 0 0 0 0 0 0 -5.7696 4.9701 -4.6121 C 0 0 0 0 0 0 0 0 0 -6.4026 4.7129 -2.3155 C 0 0 0 0 0 0 0 0 0 -7.9345 -0.6886 -5.1950 C 0 0 0 0 0 0 0 0 0 -8.3870 -0.5026 -2.8512 C 0 0 0 0 0 0 0 0 0 -6.2539 5.5123 -3.4349 C 0 0 0 0 0 0 0 0 0 -8.7338 -0.9736 -4.1037 C 0 0 0 0 0 0 0 0 0 1.3449 1.8564 -0.0008 C 0 0 0 0 0 0 0 0 0 1.3955 3.3855 0.0069 C 0 0 0 0 0 0 0 0 0 -5.1125 -1.0191 -2.5399 H 0 0 0 0 0 0 0 0 0 -3.6099 -0.5934 -3.3923 H 0 0 0 0 0 0 0 0 0 -2.6918 1.5177 -3.2343 H 0 0 0 0 0 0 0 0 0 -3.4553 2.7918 -2.2546 H 0 0 0 0 0 0 0 0 0 -3.1787 -1.9498 -1.3405 H 0 0 0 0 0 0 0 0 0 -3.9422 -0.6757 -0.3608 H 0 0 0 0 0 0 0 0 0 -3.0241 1.4354 -0.2028 H 0 0 0 0 0 0 0 0 0 -1.5215 1.8611 -1.0553 H 0 0 0 0 0 0 0 0 0 -4.5306 1.2063 -4.4508 H 0 0 0 0 0 0 0 0 0 -1.9701 -0.1109 0.8621 H 0 0 0 0 0 0 0 0 0 -1.4190 -1.6203 0.0965 H 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 -5.0511 3.2084 -5.5863 H 0 0 0 0 0 0 0 0 0 -6.1763 2.7509 -1.4980 H 0 0 0 0 0 0 0 0 0 -6.1667 0.2942 -5.8871 H 0 0 0 0 0 0 0 0 0 -6.9724 0.6250 -1.7121 H 0 0 0 0 0 0 0 0 0 -5.6572 5.5927 -5.4874 H 0 0 0 0 0 0 0 0 0 -6.7845 5.1346 -1.3976 H 0 0 0 0 0 0 0 0 0 -8.2036 -1.0595 -6.1730 H 0 0 0 0 0 0 0 0 0 -9.0091 -0.7290 -1.9979 H 0 0 0 0 0 0 0 0 0 -9.6273 -1.5672 -4.2291 H 0 0 0 0 0 0 0 0 0 1.8549 1.4715 0.8823 H 0 0 0 0 0 0 0 0 0 1.8379 1.4811 -0.8976 H 0 0 0 0 0 0 0 0 0 0.8104 3.7726 -0.8273 H 0 0 0 0 0 0 0 0 0 2.4298 3.7154 -0.0908 H 0 0 0 0 0 0 0 0 0 0.9044 4.8388 1.1997 H 0 0 0 0 0 0 0 0 0 1 23 1 0 2 0 0 2 14 1 0 2 0 0 2 25 1 0 2 0 0 3 26 1 0 2 0 0 3 53 1 0 2 0 0 4 6 1 0 2 0 0 4 7 1 0 2 0 0 4 10 1 0 2 0 0 5 8 1 0 2 0 0 5 9 1 0 2 0 0 5 11 1 0 2 0 0 6 8 1 0 2 0 0 6 27 1 0 2 0 0 6 28 1 0 2 0 0 7 9 1 0 2 0 0 7 29 1 0 2 0 0 7 30 1 0 2 0 0 8 31 1 0 2 0 0 8 32 1 0 2 0 0 9 33 1 0 2 0 0 9 34 1 0 2 0 0 10 12 1 0 2 0 0 10 13 1 0 2 0 0 10 35 1 0 2 0 0 11 14 1 0 2 0 0 11 36 1 0 2 0 0 11 37 1 0 2 0 0 12 15 2 0 2 0 0 12 16 1 0 2 0 0 13 17 2 0 2 0 0 13 18 1 0 2 0 0 14 38 1 0 2 0 0 14 39 1 0 2 0 0 15 19 1 0 2 0 0 15 40 1 0 2 0 0 16 20 2 0 2 0 0 16 41 1 0 2 0 0 17 21 1 0 2 0 0 17 42 1 0 2 0 0 18 22 2 0 2 0 0 18 43 1 0 2 0 0 19 23 2 0 2 0 0 19 44 1 0 2 0 0 20 23 1 0 2 0 0 20 45 1 0 2 0 0 21 24 2 0 2 0 0 21 46 1 0 2 0 0 22 24 1 0 2 0 0 22 47 1 0 2 0 0 24 48 1 0 2 0 0 25 26 1 0 2 0 0 25 49 1 0 2 0 0 25 50 1 0 2 0 0 26 51 1 0 2 0 0 26 52 1 0 2 0 0 M END > HYDROXYZINE > 186 $$$$ -ISIS- 02210509232D 28 29 0 0 0 0 0 0 0 0 0 -0.9708 -0.3558 0.2466 O 0 0 0 0 0 0 0 0 0 1.9325 3.0623 -0.1479 O 0 0 0 0 0 0 0 0 0 0.2740 1.5311 0.0680 N 0 0 0 0 0 0 0 0 0 1.4375 -0.4824 -0.0143 C 0 0 0 0 0 0 0 0 0 2.4322 0.6886 -0.1491 C 0 0 0 0 0 0 0 0 0 0.0960 0.2051 0.1171 C 0 0 0 0 0 0 0 0 0 1.7396 -1.2956 1.2180 C 0 0 0 0 0 0 0 0 0 1.4708 -1.3638 -1.2644 C 0 0 0 0 0 0 0 0 0 1.5481 1.9147 -0.0799 C 0 0 0 0 0 0 0 0 0 1.5922 -0.7318 2.4715 C 0 0 0 0 0 0 0 0 0 2.1588 -2.6071 1.0950 C 0 0 0 0 0 0 0 0 0 -0.8349 2.4839 0.1621 C 0 0 0 0 0 0 0 0 0 1.8693 -1.4777 3.6018 C 0 0 0 0 0 0 0 0 0 2.4359 -3.3530 2.2253 C 0 0 0 0 0 0 0 0 0 2.2935 -2.7876 3.4787 C 0 0 0 0 0 0 0 0 0 3.1455 0.6829 0.6751 H 0 0 0 0 0 0 0 0 0 2.9507 0.6432 -1.1068 H 0 0 0 0 0 0 0 0 0 2.4747 -1.7669 -1.3982 H 0 0 0 0 0 0 0 0 0 0.7623 -2.1841 -1.1495 H 0 0 0 0 0 0 0 0 0 1.1992 -0.7685 -2.1361 H 0 0 0 0 0 0 0 0 0 1.2607 0.2916 2.5677 H 0 0 0 0 0 0 0 0 0 2.2694 -3.0491 0.1158 H 0 0 0 0 0 0 0 0 0 -1.0030 2.7436 1.2073 H 0 0 0 0 0 0 0 0 0 -0.5892 3.3842 -0.4010 H 0 0 0 0 0 0 0 0 0 -1.7376 2.0327 -0.2498 H 0 0 0 0 0 0 0 0 0 1.7548 -1.0370 4.5812 H 0 0 0 0 0 0 0 0 0 2.7630 -4.3778 2.1293 H 0 0 0 0 0 0 0 0 0 2.5103 -3.3702 4.3618 H 0 0 0 0 0 0 0 0 0 1 6 2 0 2 0 0 2 9 2 0 2 0 0 3 6 1 0 2 0 0 3 9 1 0 2 0 0 3 12 1 0 2 0 0 4 5 1 0 2 0 0 4 6 1 0 2 0 0 4 7 1 0 2 0 0 4 8 1 0 2 0 0 5 9 1 0 2 0 0 5 16 1 0 2 0 0 5 17 1 0 2 0 0 7 10 2 0 2 0 0 7 11 1 0 2 0 0 8 18 1 0 2 0 0 8 19 1 0 2 0 0 8 20 1 0 2 0 0 10 13 1 0 2 0 0 10 21 1 0 2 0 0 11 14 2 0 2 0 0 11 22 1 0 2 0 0 12 23 1 0 2 0 0 12 24 1 0 2 0 0 12 25 1 0 2 0 0 13 15 2 0 2 0 0 13 26 1 0 2 0 0 14 15 1 0 2 0 0 14 27 1 0 2 0 0 15 28 1 0 2 0 0 M END > METHSUXIMIDE > 187 $$$$ -ISIS- 02210509232D 46 49 0 0 0 0 0 0 0 0 0 -1.0593 0.8873 -0.3325 O 0 0 0 0 0 0 0 0 0 1.6545 -5.0610 1.6031 N 0 0 0 0 0 0 0 0 0 -0.1700 -2.9871 2.4684 C 0 0 0 0 0 0 0 0 0 -0.5803 -4.4625 2.4708 C 0 0 0 0 0 0 0 0 0 0.2221 -5.1675 1.3788 C 0 0 0 0 0 0 0 0 0 1.3369 -2.9161 2.7552 C 0 0 0 0 0 0 0 0 0 -0.9540 -2.2200 3.5238 C 0 0 0 0 0 0 0 0 0 -2.0765 -4.5697 2.1721 C 0 0 0 0 0 0 0 0 0 -0.4084 -2.4009 1.0999 C 0 0 0 0 0 0 0 0 0 -0.2058 -4.6768 0.0094 C 0 0 0 0 0 0 0 0 0 2.0533 -3.6533 1.6167 C 0 0 0 0 0 0 0 0 0 -2.4530 -2.3363 3.2336 C 0 0 0 0 0 0 0 0 0 -2.8629 -3.8101 3.2430 C 0 0 0 0 0 0 0 0 0 -0.4075 -3.1863 -0.0318 C 0 0 0 0 0 0 0 0 0 2.3106 -5.6744 0.4407 C 0 0 0 0 0 0 0 0 0 -0.6304 -1.0365 0.9999 C 0 0 0 0 0 0 0 0 0 -0.6094 -2.5955 -1.2742 C 0 0 0 0 0 0 0 0 0 -0.8398 -0.4505 -0.2376 C 0 0 0 0 0 0 0 0 0 -0.8245 -1.2384 -1.3796 C 0 0 0 0 0 0 0 0 0 1.7874 -7.0747 0.2495 C 0 0 0 0 0 0 0 0 0 1.2756 -7.4311 -0.9025 C 0 0 0 0 0 0 0 0 0 -0.3520 -4.9064 3.4398 H 0 0 0 0 0 0 0 0 0 -0.0334 -6.2261 1.4261 H 0 0 0 0 0 0 0 0 0 1.6602 -1.8756 2.7846 H 0 0 0 0 0 0 0 0 0 1.5565 -3.4005 3.7067 H 0 0 0 0 0 0 0 0 0 -0.7414 -2.6367 4.5083 H 0 0 0 0 0 0 0 0 0 -0.6604 -1.1705 3.5028 H 0 0 0 0 0 0 0 0 0 -2.2838 -4.1372 1.1933 H 0 0 0 0 0 0 0 0 0 -2.3742 -5.6182 2.1774 H 0 0 0 0 0 0 0 0 0 0.5592 -4.9493 -0.7177 H 0 0 0 0 0 0 0 0 0 -1.1402 -5.1667 -0.2645 H 0 0 0 0 0 0 0 0 0 3.1313 -3.5841 1.7629 H 0 0 0 0 0 0 0 0 0 1.7886 -3.1931 0.6648 H 0 0 0 0 0 0 0 0 0 -3.0137 -1.7985 3.9981 H 0 0 0 0 0 0 0 0 0 -2.6679 -1.9058 2.2555 H 0 0 0 0 0 0 0 0 0 -3.9298 -3.8913 3.0356 H 0 0 0 0 0 0 0 0 0 -2.6504 -4.2395 4.2221 H 0 0 0 0 0 0 0 0 0 2.0991 -5.0827 -0.4500 H 0 0 0 0 0 0 0 0 0 3.3873 -5.7084 0.6071 H 0 0 0 0 0 0 0 0 0 -0.6397 -0.4270 1.8915 H 0 0 0 0 0 0 0 0 0 -0.5972 -3.2059 -2.1651 H 0 0 0 0 0 0 0 0 0 -0.9804 -0.7890 -2.3492 H 0 0 0 0 0 0 0 0 0 1.8344 -7.7843 1.0622 H 0 0 0 0 0 0 0 0 0 -0.1939 1.3057 -0.4382 H 0 0 0 0 0 0 0 0 0 0.9006 -8.4346 -1.0395 H 0 0 0 0 0 0 0 0 0 1.2285 -6.7214 -1.7152 H 0 0 0 0 0 0 0 0 0 1 18 1 0 2 0 0 1 44 1 0 2 0 0 5 2 1 0 2 0 0 2 11 1 0 2 0 0 2 15 1 0 2 0 0 3 4 1 0 2 0 0 3 6 1 0 2 0 0 3 7 1 0 2 0 0 3 9 1 0 2 0 0 4 5 1 0 2 0 0 4 8 1 0 2 0 0 4 22 1 0 2 0 0 5 10 1 0 2 0 0 5 23 1 0 2 0 0 6 11 1 0 2 0 0 6 24 1 0 2 0 0 6 25 1 0 2 0 0 7 12 1 0 2 0 0 7 26 1 0 2 0 0 7 27 1 0 2 0 0 8 13 1 0 2 0 0 8 28 1 0 2 0 0 8 29 1 0 2 0 0 9 14 2 0 2 0 0 9 16 1 0 2 0 0 10 14 1 0 2 0 0 10 30 1 0 2 0 0 10 31 1 0 2 0 0 11 32 1 0 2 0 0 11 33 1 0 2 0 0 12 13 1 0 2 0 0 12 34 1 0 2 0 0 12 35 1 0 2 0 0 13 36 1 0 2 0 0 13 37 1 0 2 0 0 14 17 1 0 2 0 0 15 20 1 0 2 0 0 15 38 1 0 2 0 0 15 39 1 0 2 0 0 16 18 2 0 2 0 0 16 40 1 0 2 0 0 17 19 2 0 2 0 0 17 41 1 0 2 0 0 18 19 1 0 2 0 0 19 42 1 0 2 0 0 20 21 2 0 2 0 0 20 43 1 0 2 0 0 21 45 1 0 2 0 0 21 46 1 0 2 0 0 M END > LEVALLORPHAN > DISCONTINUED > 188 $$$$ edesign 28 29 0 0 0 0 0 0 0 0 0 -0.0173 1.4232 0.0099 O 0 0 0 0 0 0 0 0 0 2.0702 -0.0713 1.3121 N 0 0 0 0 0 0 0 0 0 0.6715 -0.5183 1.2772 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 2.0444 1.3969 1.2743 C 0 0 0 0 0 0 0 0 0 1.3406 1.8632 -0.0007 C 0 0 0 0 0 0 0 0 0 -1.4106 -0.5242 -0.0672 C 0 0 0 0 0 0 0 0 0 0.6245 -2.0475 1.2965 C 0 0 0 0 0 0 0 0 0 -1.6882 -1.6789 -0.7747 C 0 0 0 0 0 0 0 0 0 -2.4281 0.1504 0.5814 C 0 0 0 0 0 0 0 0 0 -2.9840 -2.1559 -0.8383 C 0 0 0 0 0 0 0 0 0 -3.7239 -0.3267 0.5179 C 0 0 0 0 0 0 0 0 0 -4.0023 -1.4785 -0.1940 C 0 0 0 0 0 0 0 0 0 0.1436 -0.1279 2.1472 H 0 0 0 0 0 0 0 0 0 0.5595 -0.3543 -0.8667 H 0 0 0 0 0 0 0 0 0 2.4354 -0.3317 2.2159 H 0 0 0 0 0 0 0 0 0 1.5063 1.7731 2.1444 H 0 0 0 0 0 0 0 0 0 3.0653 1.7785 1.2859 H 0 0 0 0 0 0 0 0 0 1.8501 1.4461 -0.8694 H 0 0 0 0 0 0 0 0 0 1.3686 2.9516 -0.0530 H 0 0 0 0 0 0 0 0 0 1.1006 -2.4142 2.2058 H 0 0 0 0 0 0 0 0 0 -0.4134 -2.3794 1.2706 H 0 0 0 0 0 0 0 0 0 1.1527 -2.4383 0.4268 H 0 0 0 0 0 0 0 0 0 -0.8926 -2.2081 -1.2781 H 0 0 0 0 0 0 0 0 0 -2.2105 1.0499 1.1381 H 0 0 0 0 0 0 0 0 0 -3.2010 -3.0577 -1.3916 H 0 0 0 0 0 0 0 0 0 -4.5188 0.2001 1.0250 H 0 0 0 0 0 0 0 0 0 -5.0148 -1.8510 -0.2439 H 0 0 0 0 0 0 0 0 0 1 4 1 0 2 0 0 1 6 1 0 2 0 0 2 3 1 0 2 0 0 2 5 1 0 2 0 0 2 16 1 0 2 0 0 3 4 1 0 2 0 0 3 8 1 0 2 0 0 3 14 1 0 2 0 0 4 7 1 0 2 0 0 4 15 1 0 2 0 0 5 6 1 0 2 0 0 5 17 1 0 2 0 0 5 18 1 0 2 0 0 6 19 1 0 2 0 0 6 20 1 0 2 0 0 7 9 2 0 2 0 0 7 10 1 0 2 0 0 8 21 1 0 2 0 0 8 22 1 0 2 0 0 8 23 1 0 2 0 0 9 11 1 0 2 0 0 9 24 1 0 2 0 0 10 12 2 0 2 0 0 10 25 1 0 2 0 0 11 13 2 0 2 0 0 11 26 1 0 2 0 0 12 13 1 0 2 0 0 12 27 1 0 2 0 0 13 28 1 0 2 0 0 M END > PHENMETRAZINE > DISCONTINUED > 189 $$$$ edesign 54 56 0 0 0 0 0 0 0 0999 V2000 -0.0161 1.3381 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 -0.5939 -0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1721 -2.3382 -2.4451 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4743 -4.0665 -9.5590 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2926 -0.7753 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9947 -2.2778 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1084 -0.4213 -1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2934 -2.6422 -1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3489 -0.8826 -2.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0824 -0.4264 1.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 -2.7051 -3.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3757 -2.6500 -4.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4688 0.8813 1.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4253 -1.4151 2.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6184 -3.0264 -6.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1932 1.2012 2.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1498 -1.0952 3.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5316 0.2134 3.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2313 2.0811 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5597 -4.3493 -6.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 -2.0475 -6.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9314 3.5814 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1334 -4.6977 -7.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 -2.3890 -8.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7720 -3.7176 -8.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3475 -2.5268 0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9282 -2.8347 0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0755 -0.9222 -1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2577 0.6576 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0560 -3.7060 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6276 -2.0662 -1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3723 -0.3994 -2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9139 -0.6089 -3.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3892 -2.0065 -3.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0384 -3.7153 -3.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1988 -3.3486 -4.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7712 -1.6398 -4.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2045 1.6530 0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1275 -2.4376 1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4945 2.2230 2.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4180 -1.8677 3.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0973 0.4634 4.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8149 1.8208 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7979 1.8304 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0561 -5.1109 -5.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0405 -1.0147 -6.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8678 4.1392 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3478 3.8417 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3648 3.8321 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 -5.7311 -7.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1976 -1.6239 -8.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5164 -4.9942 -9.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9198 -3.3812 -10.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 20 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 26 1 0 0 0 0 4 53 1 0 0 0 0 4 54 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 15 18 2 0 0 0 0 15 40 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 25 2 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 26 2 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 M END > ANILERIDINE > DISCONTINUED > 190 $$$$ -ISIS- 02210509232D 75 78 0 0 0 0 0 0 0 0 0 0.8462 3.2669 1.8937 O 0 0 0 0 0 0 0 0 0 -3.3560 0.5870 1.9394 O 0 0 0 0 0 0 0 0 0 1.7132 0.0073 2.6933 O 0 0 0 0 0 0 0 0 0 1.4862 0.6876 5.2079 O 0 0 0 0 0 0 0 0 0 -7.7701 2.4272 -2.6205 O 0 0 0 0 0 0 0 0 0 0.8971 2.0006 6.8850 O 0 0 0 0 0 0 0 0 0 1.7420 0.5283 8.8842 N 0 0 0 0 0 0 0 0 0 -0.7304 1.5209 1.3064 C 0 0 0 0 0 0 0 0 0 -0.7845 1.6802 -0.2369 C 0 0 0 0 0 0 0 0 0 -2.0744 1.0345 -0.7084 C 0 0 0 0 0 0 0 0 0 -3.2378 1.8433 -0.1100 C 0 0 0 0 0 0 0 0 0 0.7166 1.8659 1.6438 C 0 0 0 0 0 0 0 0 0 -1.7952 2.4308 1.8884 C 0 0 0 0 0 0 0 0 0 -4.5548 1.1876 -0.5282 C 0 0 0 0 0 0 0 0 0 -3.1570 1.9003 1.4124 C 0 0 0 0 0 0 0 0 0 0.5090 0.9798 -0.6671 C 0 0 0 0 0 0 0 0 0 1.5360 1.4660 0.3917 C 0 0 0 0 0 0 0 0 0 -2.1490 1.0676 -2.2351 C 0 0 0 0 0 0 0 0 0 -1.0197 0.0679 1.6884 C 0 0 0 0 0 0 0 0 0 -4.6039 1.0788 -2.0205 C 0 0 0 0 0 0 0 0 0 -3.4389 0.3890 -2.7100 C 0 0 0 0 0 0 0 0 0 -5.7447 1.8597 0.1119 C 0 0 0 0 0 0 0 0 0 -4.5242 -0.2417 0.0171 C 0 0 0 0 0 0 0 0 0 1.1751 1.0778 2.8437 C 0 0 0 0 0 0 0 0 0 -6.3406 2.9518 -0.7758 C 0 0 0 0 0 0 0 0 0 -5.5838 1.5801 -2.7676 C 0 0 0 0 0 0 0 0 0 -6.6717 2.3228 -2.1160 C 0 0 0 0 0 0 0 0 0 0.9619 1.6257 4.2313 C 0 0 0 0 0 0 0 0 0 1.4057 0.9678 6.5181 C 0 0 0 0 0 0 0 0 0 1.9498 -0.0058 7.5316 C 0 0 0 0 0 0 0 0 0 0.3207 0.3348 9.2008 C 0 0 0 0 0 0 0 0 0 2.4998 -0.3351 9.7999 C 0 0 0 0 0 0 0 0 0 -0.0591 1.2097 10.3971 C 0 0 0 0 0 0 0 0 0 3.9892 0.0012 9.7027 C 0 0 0 0 0 0 0 0 0 -0.7667 2.7348 -0.5115 H 0 0 0 0 0 0 0 0 0 -2.1212 0.0057 -0.3516 H 0 0 0 0 0 0 0 0 0 -3.2045 2.8614 -0.4979 H 0 0 0 0 0 0 0 0 0 -1.7481 2.4081 2.9772 H 0 0 0 0 0 0 0 0 0 -1.6484 3.4499 1.5309 H 0 0 0 0 0 0 0 0 0 -3.9434 2.5561 1.7860 H 0 0 0 0 0 0 0 0 0 0.3939 -0.1032 -0.6239 H 0 0 0 0 0 0 0 0 0 0.8057 1.2977 -1.6666 H 0 0 0 0 0 0 0 0 0 2.0844 2.3283 0.0125 H 0 0 0 0 0 0 0 0 0 2.2280 0.6610 0.6389 H 0 0 0 0 0 0 0 0 0 -2.1382 2.1029 -2.5757 H 0 0 0 0 0 0 0 0 0 -1.2893 0.5422 -2.6510 H 0 0 0 0 0 0 0 0 0 -0.1648 -0.5544 1.4240 H 0 0 0 0 0 0 0 0 0 -1.1982 0.0030 2.7617 H 0 0 0 0 0 0 0 0 0 -1.9023 -0.2801 1.1517 H 0 0 0 0 0 0 0 0 0 -3.5349 0.4931 -3.7908 H 0 0 0 0 0 0 0 0 0 -3.4221 -0.6668 -2.4398 H 0 0 0 0 0 0 0 0 0 -6.5098 1.1093 0.3107 H 0 0 0 0 0 0 0 0 0 -5.4334 2.3037 1.0575 H 0 0 0 0 0 0 0 0 0 -4.7577 -0.2294 1.0817 H 0 0 0 0 0 0 0 0 0 -5.2616 -0.8474 -0.5097 H 0 0 0 0 0 0 0 0 0 -3.5315 -0.6663 -0.1323 H 0 0 0 0 0 0 0 0 0 1.7767 3.4289 2.1010 H 0 0 0 0 0 0 0 0 0 -7.2478 3.3465 -0.3182 H 0 0 0 0 0 0 0 0 0 -5.6153 3.7539 -0.9127 H 0 0 0 0 0 0 0 0 0 -3.2985 0.6604 2.9019 H 0 0 0 0 0 0 0 0 0 -5.5800 1.4430 -3.8389 H 0 0 0 0 0 0 0 0 0 -0.1042 1.7723 4.4043 H 0 0 0 0 0 0 0 0 0 1.4804 2.5795 4.3290 H 0 0 0 0 0 0 0 0 0 3.0159 -0.1524 7.3587 H 0 0 0 0 0 0 0 0 0 1.4313 -0.9596 7.4340 H 0 0 0 0 0 0 0 0 0 -0.2849 0.6150 8.3389 H 0 0 0 0 0 0 0 0 0 0.1421 -0.7124 9.4452 H 0 0 0 0 0 0 0 0 0 2.1563 -0.1714 10.8214 H 0 0 0 0 0 0 0 0 0 2.3444 -1.3789 9.5272 H 0 0 0 0 0 0 0 0 0 0.5852 0.9686 11.2426 H 0 0 0 0 0 0 0 0 0 0.0654 2.2599 10.1333 H 0 0 0 0 0 0 0 0 0 -1.0985 1.0238 10.6678 H 0 0 0 0 0 0 0 0 0 4.3178 -0.1002 8.6683 H 0 0 0 0 0 0 0 0 0 4.1530 1.0256 10.0372 H 0 0 0 0 0 0 0 0 0 4.5579 -0.6822 10.3332 H 0 0 0 0 0 0 0 0 0 1 12 1 0 2 0 0 1 57 1 0 2 0 0 15 2 1 0 2 0 0 2 60 1 0 2 0 0 3 24 2 0 2 0 0 4 28 1 0 2 0 0 4 29 1 0 2 0 0 5 27 2 0 2 0 0 6 29 2 0 2 0 0 7 30 1 0 2 0 0 7 31 1 0 2 0 0 7 32 1 0 2 0 0 8 9 1 0 2 0 0 8 12 1 0 2 0 0 8 13 1 0 2 0 0 8 19 1 0 2 0 0 9 10 1 0 2 0 0 9 16 1 0 2 0 0 9 35 1 0 2 0 0 10 11 1 0 2 0 0 10 18 1 0 2 0 0 10 36 1 0 2 0 0 11 14 1 0 2 0 0 11 15 1 0 2 0 0 11 37 1 0 2 0 0 12 17 1 0 2 0 0 12 24 1 0 2 0 0 13 15 1 0 2 0 0 13 38 1 0 2 0 0 13 39 1 0 2 0 0 14 20 1 0 2 0 0 14 22 1 0 2 0 0 14 23 1 0 2 0 0 15 40 1 0 2 0 0 16 17 1 0 2 0 0 16 41 1 0 2 0 0 16 42 1 0 2 0 0 17 43 1 0 2 0 0 17 44 1 0 2 0 0 18 21 1 0 2 0 0 18 45 1 0 2 0 0 18 46 1 0 2 0 0 19 47 1 0 2 0 0 19 48 1 0 2 0 0 19 49 1 0 2 0 0 20 21 1 0 2 0 0 20 26 2 0 2 0 0 21 50 1 0 2 0 0 21 51 1 0 2 0 0 22 25 1 0 2 0 0 22 52 1 0 2 0 0 22 53 1 0 2 0 0 23 54 1 0 2 0 0 23 55 1 0 2 0 0 23 56 1 0 2 0 0 24 28 1 0 2 0 0 25 27 1 0 2 0 0 25 58 1 0 2 0 0 25 59 1 0 2 0 0 26 27 1 0 2 0 0 26 61 1 0 2 0 0 28 62 1 0 2 0 0 28 63 1 0 2 0 0 29 30 1 0 2 0 0 30 64 1 0 2 0 0 30 65 1 0 2 0 0 31 33 1 0 2 0 0 31 66 1 0 2 0 0 31 67 1 0 2 0 0 32 34 1 0 2 0 0 32 68 1 0 2 0 0 32 69 1 0 2 0 0 33 70 1 0 2 0 0 33 71 1 0 2 0 0 33 72 1 0 2 0 0 34 73 1 0 2 0 0 34 74 1 0 2 0 0 34 75 1 0 2 0 0 M END > HYDROCORTAMATE > DISCONTINUED > 191 $$$$ edesign 49 52 0 0 0 0 0 0 0 0999 V2000 -0.0544 -4.5171 -0.0683 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 1.7534 0.0117 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1115 -3.1105 1.2029 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3993 -5.7005 0.9786 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2891 -0.0781 0.8217 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1030 -3.5838 2.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4107 -4.2972 0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1234 -2.3251 1.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1002 -4.5138 1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4078 -5.2272 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2012 -1.5951 0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1721 -0.7770 1.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3874 -6.4859 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 -0.7195 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6484 1.1996 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 2.1302 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1023 -2.1098 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9963 1.5390 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1360 -0.6886 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1021 3.3926 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0336 -2.7815 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3910 2.7957 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1522 -2.0698 -0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4440 3.7217 -0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6347 -2.7303 2.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5969 -4.1250 2.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9410 -4.8230 1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 -3.9902 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5322 -2.9909 2.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6386 -1.5966 2.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8653 -4.8208 2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5698 -3.9880 0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9139 -4.6860 -0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8761 -6.0807 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7925 -0.9293 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6861 -2.3236 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6873 -0.0485 2.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5808 -1.4428 2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2046 -6.7712 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9122 -7.3826 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7785 -5.8867 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9746 -2.6675 0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7386 0.8173 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0119 -0.1368 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3652 4.1194 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4395 3.0538 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0391 -2.5943 -0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7529 4.7035 -0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 20 24 2 0 0 0 0 20 45 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > PROCHLORPERAZINE > 192 $$$$ -ISIS- 02210509232D 43 44 0 0 0 0 0 0 0 0 0 0.8133 1.2928 -0.1977 O 0 0 0 0 0 0 0 0 0 2.0405 3.7147 0.8096 N 0 0 0 0 0 0 0 0 0 0.4515 -0.0702 0.0335 C 0 0 0 0 0 0 0 0 0 0.0654 -0.2492 1.4792 C 0 0 0 0 0 0 0 0 0 -0.7153 -0.4365 -0.8471 C 0 0 0 0 0 0 0 0 0 2.2176 1.3945 0.0464 C 0 0 0 0 0 0 0 0 0 0.2173 -1.4812 2.0878 C 0 0 0 0 0 0 0 0 0 2.6723 2.8370 -0.1846 C 0 0 0 0 0 0 0 0 0 -0.4353 0.8198 2.1982 C 0 0 0 0 0 0 0 0 0 -0.7186 -1.6417 -1.5242 C 0 0 0 0 0 0 0 0 0 -1.7848 0.4302 -0.9734 C 0 0 0 0 0 0 0 0 0 -0.1368 -1.6454 3.4136 C 0 0 0 0 0 0 0 0 0 0.7686 -2.6453 1.3054 C 0 0 0 0 0 0 0 0 0 -0.7895 0.6555 3.5245 C 0 0 0 0 0 0 0 0 0 -0.6425 -0.5775 4.1314 C 0 0 0 0 0 0 0 0 0 -1.7889 -1.9777 -2.3320 C 0 0 0 0 0 0 0 0 0 -2.8551 0.0942 -1.7811 C 0 0 0 0 0 0 0 0 0 2.7579 3.5052 2.0742 C 0 0 0 0 0 0 0 0 0 2.3176 5.0952 0.3907 C 0 0 0 0 0 0 0 0 0 -2.8560 -1.1087 -2.4624 C 0 0 0 0 0 0 0 0 0 1.2987 -0.7154 -0.1989 H 0 0 0 0 0 0 0 0 0 2.4290 1.1074 1.0765 H 0 0 0 0 0 0 0 0 0 2.7534 0.7314 -0.6328 H 0 0 0 0 0 0 0 0 0 2.3812 3.1537 -1.1861 H 0 0 0 0 0 0 0 0 0 3.7561 2.8966 -0.0853 H 0 0 0 0 0 0 0 0 0 -0.5495 1.7834 1.7241 H 0 0 0 0 0 0 0 0 0 0.1151 -2.3206 -1.4223 H 0 0 0 0 0 0 0 0 0 -1.7843 1.3697 -0.4407 H 0 0 0 0 0 0 0 0 0 -0.0188 -2.6080 3.8889 H 0 0 0 0 0 0 0 0 0 1.8579 -2.6142 1.3268 H 0 0 0 0 0 0 0 0 0 0.4229 -3.5784 1.7503 H 0 0 0 0 0 0 0 0 0 0.4236 -2.5853 0.2732 H 0 0 0 0 0 0 0 0 0 -1.1804 1.4909 4.0864 H 0 0 0 0 0 0 0 0 0 -0.9196 -0.7059 5.1674 H 0 0 0 0 0 0 0 0 0 -1.7912 -2.9189 -2.8615 H 0 0 0 0 0 0 0 0 0 -3.6908 0.7711 -1.8795 H 0 0 0 0 0 0 0 0 0 2.3233 4.1384 2.8477 H 0 0 0 0 0 0 0 0 0 2.6737 2.4597 2.3708 H 0 0 0 0 0 0 0 0 0 3.8090 3.7620 1.9426 H 0 0 0 0 0 0 0 0 0 1.8968 5.2656 -0.6002 H 0 0 0 0 0 0 0 0 0 1.8666 5.7879 1.1011 H 0 0 0 0 0 0 0 0 0 3.3952 5.2562 0.3604 H 0 0 0 0 0 0 0 0 0 -3.6920 -1.3710 -3.0938 H 0 0 0 0 0 0 0 0 0 1 3 1 0 2 0 0 1 6 1 0 2 0 0 2 8 1 0 2 0 0 2 18 1 0 2 0 0 2 19 1 0 2 0 0 3 4 1 0 2 0 0 3 5 1 0 2 0 0 3 21 1 0 2 0 0 4 7 1 0 2 0 0 4 9 2 0 2 0 0 5 10 2 0 2 0 0 5 11 1 0 2 0 0 6 8 1 0 2 0 0 6 22 1 0 2 0 0 6 23 1 0 2 0 0 7 12 2 0 2 0 0 7 13 1 0 2 0 0 8 24 1 0 2 0 0 8 25 1 0 2 0 0 9 14 1 0 2 0 0 9 26 1 0 2 0 0 10 16 1 0 2 0 0 10 27 1 0 2 0 0 11 17 2 0 2 0 0 11 28 1 0 2 0 0 12 15 1 0 2 0 0 12 29 1 0 2 0 0 13 30 1 0 2 0 0 13 31 1 0 2 0 0 13 32 1 0 2 0 0 14 15 2 0 2 0 0 14 33 1 0 2 0 0 15 34 1 0 2 0 0 16 20 2 0 2 0 0 16 35 1 0 2 0 0 17 20 1 0 2 0 0 17 36 1 0 2 0 0 18 37 1 0 2 0 0 18 38 1 0 2 0 0 18 39 1 0 2 0 0 19 40 1 0 2 0 0 19 41 1 0 2 0 0 19 42 1 0 2 0 0 20 43 1 0 2 0 0 M END > ORPHENADRINE > 193 $$$$ -ISIS- 02210509232D 28 29 0 0 0 0 0 0 0 0 0 -0.9777 -0.7070 -0.0005 O 0 0 0 0 0 0 0 0 0 1.4269 3.0991 0.0090 O 0 0 0 0 0 0 0 0 0 -0.0066 1.3421 0.0066 N 0 0 0 0 0 0 0 0 0 1.4375 -0.4824 -0.0143 C 0 0 0 0 0 0 0 0 0 2.2613 0.8215 -0.0107 C 0 0 0 0 0 0 0 0 0 0.0046 0.0035 -0.0023 C 0 0 0 0 0 0 0 0 0 1.7160 -1.2823 -1.2607 C 0 0 0 0 0 0 0 0 0 1.7357 -1.3110 1.2369 C 0 0 0 0 0 0 0 0 0 1.2072 1.9070 0.0029 C 0 0 0 0 0 0 0 0 0 1.3516 -0.7839 -2.4976 C 0 0 0 0 0 0 0 0 0 2.3408 -2.5118 -1.1677 C 0 0 0 0 0 0 0 0 0 -1.2451 2.1246 0.0136 C 0 0 0 0 0 0 0 0 0 1.6069 -1.5177 -3.6409 C 0 0 0 0 0 0 0 0 0 2.5962 -3.2455 -2.3111 C 0 0 0 0 0 0 0 0 0 2.2271 -2.7496 -3.5475 C 0 0 0 0 0 0 0 0 0 2.8835 0.8797 0.8823 H 0 0 0 0 0 0 0 0 0 2.8725 0.8916 -0.9105 H 0 0 0 0 0 0 0 0 0 1.4788 -0.7335 2.1249 H 0 0 0 0 0 0 0 0 0 1.1448 -2.2267 1.2155 H 0 0 0 0 0 0 0 0 0 2.7958 -1.5632 1.2615 H 0 0 0 0 0 0 0 0 0 0.8671 0.1786 -2.5706 H 0 0 0 0 0 0 0 0 0 2.6298 -2.8990 -0.2018 H 0 0 0 0 0 0 0 0 0 -1.5508 2.3119 1.0430 H 0 0 0 0 0 0 0 0 0 -1.0776 3.0745 -0.4942 H 0 0 0 0 0 0 0 0 0 -2.0284 1.5697 -0.5028 H 0 0 0 0 0 0 0 0 0 1.3216 -1.1286 -4.6072 H 0 0 0 0 0 0 0 0 0 3.0847 -4.2060 -2.2385 H 0 0 0 0 0 0 0 0 0 2.4263 -3.3230 -4.4408 H 0 0 0 0 0 0 0 0 0 1 6 2 0 2 0 0 2 9 2 0 2 0 0 3 6 1 0 2 0 0 3 9 1 0 2 0 0 3 12 1 0 2 0 0 4 5 1 0 2 0 0 4 6 1 0 2 0 0 4 7 1 0 2 0 0 4 8 1 0 2 0 0 5 9 1 0 2 0 0 5 16 1 0 2 0 0 5 17 1 0 2 0 0 7 10 2 0 2 0 0 7 11 1 0 2 0 0 8 18 1 0 2 0 0 8 19 1 0 2 0 0 8 20 1 0 2 0 0 10 13 1 0 2 0 0 10 21 1 0 2 0 0 11 14 2 0 2 0 0 11 22 1 0 2 0 0 12 23 1 0 2 0 0 12 24 1 0 2 0 0 12 25 1 0 2 0 0 13 15 2 0 2 0 0 13 26 1 0 2 0 0 14 15 1 0 2 0 0 14 27 1 0 2 0 0 15 28 1 0 2 0 0 M END > METHSUXIMIDE > 194 $$$$ -ISIS- 02210509232D 53 56 0 0 0 0 0 0 0 0 0 -3.0998 -3.1007 -1.9292 F 0 0 0 0 0 0 0 0 0 -0.1563 1.8728 -0.8476 O 0 0 0 0 0 0 0 0 0 -4.4334 0.2171 -1.3575 O 0 0 0 0 0 0 0 0 0 -7.2796 -5.7921 -1.7588 O 0 0 0 0 0 0 0 0 0 -1.6163 -0.0608 -0.9432 C 0 0 0 0 0 0 0 0 0 -1.5063 -1.4420 -0.2434 C 0 0 0 0 0 0 0 0 0 -2.9154 -1.8769 0.1159 C 0 0 0 0 0 0 0 0 0 -3.6912 -2.0666 -1.1957 C 0 0 0 0 0 0 0 0 0 -0.1781 0.4473 -0.9453 C 0 0 0 0 0 0 0 0 0 -2.2521 -0.2960 -2.2999 C 0 0 0 0 0 0 0 0 0 -5.1422 -2.4477 -0.8770 C 0 0 0 0 0 0 0 0 0 -3.6941 -0.7966 -2.0414 C 0 0 0 0 0 0 0 0 0 -0.5872 -1.1175 0.9396 C 0 0 0 0 0 0 0 0 0 0.4817 -0.1867 0.3046 C 0 0 0 0 0 0 0 0 0 -2.8684 -3.2118 0.8653 C 0 0 0 0 0 0 0 0 0 -2.4952 0.8742 -0.1101 C 0 0 0 0 0 0 0 0 0 -5.1685 -3.6377 0.0323 C 0 0 0 0 0 0 0 0 0 -4.2874 -3.6078 1.2793 C 0 0 0 0 0 0 0 0 0 -5.9052 -2.6436 -2.1750 C 0 0 0 0 0 0 0 0 0 0.5429 -0.0073 -2.2160 C 0 0 0 0 0 0 0 0 0 -5.7873 -1.2729 -0.1390 C 0 0 0 0 0 0 0 0 0 -7.2072 -3.4124 -1.9530 C 0 0 0 0 0 0 0 0 0 -5.9441 -4.7021 -0.1700 C 0 0 0 0 0 0 0 0 0 -6.8456 -4.7448 -1.3264 C 0 0 0 0 0 0 0 0 0 -1.0432 -2.1704 -0.9091 H 0 0 0 0 0 0 0 0 0 -3.3969 -1.1131 0.7266 H 0 0 0 0 0 0 0 0 0 -2.2815 0.6367 -2.8632 H 0 0 0 0 0 0 0 0 0 -1.6849 -1.0461 -2.8510 H 0 0 0 0 0 0 0 0 0 -4.1774 -1.0060 -2.9957 H 0 0 0 0 0 0 0 0 0 -1.1367 -0.5956 1.7230 H 0 0 0 0 0 0 0 0 0 -0.1258 -2.0248 1.3296 H 0 0 0 0 0 0 0 0 0 1.3568 -0.7669 0.0120 H 0 0 0 0 0 0 0 0 0 0.7677 0.5917 1.0120 H 0 0 0 0 0 0 0 0 0 -2.4513 -3.9802 0.2144 H 0 0 0 0 0 0 0 0 0 -2.2454 -3.1088 1.7537 H 0 0 0 0 0 0 0 0 0 -1.9557 1.1762 0.7875 H 0 0 0 0 0 0 0 0 0 -2.7454 1.7574 -0.6980 H 0 0 0 0 0 0 0 0 0 -3.4108 0.3553 0.1735 H 0 0 0 0 0 0 0 0 0 -4.2724 -4.5981 1.7344 H 0 0 0 0 0 0 0 0 0 -4.6762 -2.8812 1.9927 H 0 0 0 0 0 0 0 0 0 -6.1367 -1.6680 -2.6022 H 0 0 0 0 0 0 0 0 0 -5.2799 -3.1978 -2.8750 H 0 0 0 0 0 0 0 0 0 1.5749 0.3429 -2.1931 H 0 0 0 0 0 0 0 0 0 0.5297 -1.0958 -2.2716 H 0 0 0 0 0 0 0 0 0 0.0378 0.4073 -3.0884 H 0 0 0 0 0 0 0 0 0 -6.0829 -0.5098 -0.8589 H 0 0 0 0 0 0 0 0 0 -6.6667 -1.6224 0.4018 H 0 0 0 0 0 0 0 0 0 -5.0717 -0.8497 0.5659 H 0 0 0 0 0 0 0 0 0 0.7732 2.1391 -0.8532 H 0 0 0 0 0 0 0 0 0 -7.8586 -2.8522 -1.2822 H 0 0 0 0 0 0 0 0 0 -7.7085 -3.5755 -2.9070 H 0 0 0 0 0 0 0 0 0 -4.4146 1.0039 -1.9193 H 0 0 0 0 0 0 0 0 0 -5.9088 -5.5340 0.5177 H 0 0 0 0 0 0 0 0 0 8 1 1 0 2 0 0 9 2 1 0 2 0 0 2 49 1 0 2 0 0 12 3 1 0 2 0 0 3 52 1 0 2 0 0 4 24 2 0 2 0 0 5 6 1 0 2 0 0 5 9 1 0 2 0 0 5 10 1 0 2 0 0 5 16 1 0 2 0 0 6 7 1 0 2 0 0 6 13 1 0 2 0 0 6 25 1 0 2 0 0 7 8 1 0 2 0 0 7 15 1 0 2 0 0 7 26 1 0 2 0 0 8 11 1 0 2 0 0 8 12 1 0 2 0 0 9 14 1 0 2 0 0 9 20 1 0 2 0 0 10 12 1 0 2 0 0 10 27 1 0 2 0 0 10 28 1 0 2 0 0 11 17 1 0 2 0 0 11 19 1 0 2 0 0 11 21 1 0 2 0 0 12 29 1 0 2 0 0 13 14 1 0 2 0 0 13 30 1 0 2 0 0 13 31 1 0 2 0 0 14 32 1 0 2 0 0 14 33 1 0 2 0 0 15 18 1 0 2 0 0 15 34 1 0 2 0 0 15 35 1 0 2 0 0 16 36 1 0 2 0 0 16 37 1 0 2 0 0 16 38 1 0 2 0 0 17 18 1 0 2 0 0 17 23 2 0 2 0 0 18 39 1 0 2 0 0 18 40 1 0 2 0 0 19 22 1 0 2 0 0 19 41 1 0 2 0 0 19 42 1 0 2 0 0 20 43 1 0 2 0 0 20 44 1 0 2 0 0 20 45 1 0 2 0 0 21 46 1 0 2 0 0 21 47 1 0 2 0 0 21 48 1 0 2 0 0 22 24 1 0 2 0 0 22 50 1 0 2 0 0 22 51 1 0 2 0 0 23 24 1 0 2 0 0 23 53 1 0 2 0 0 M END > FLUOXYMESTERONE > 195 $$$$ -ISIS- 02210509232D 43 44 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 0.8387 3.8875 1.2702 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -0.0047 -0.4987 -1.4215 C 0 0 0 0 0 0 0 0 0 -1.2146 -0.5269 0.7213 C 0 0 0 0 0 0 0 0 0 1.3449 1.8564 -0.0008 C 0 0 0 0 0 0 0 0 0 0.5155 -1.7437 -1.7232 C 0 0 0 0 0 0 0 0 0 1.3955 3.3855 0.0069 C 0 0 0 0 0 0 0 0 0 -0.5360 0.2898 -2.4246 C 0 0 0 0 0 0 0 0 0 -1.1066 -1.6252 1.5538 C 0 0 0 0 0 0 0 0 0 -2.4376 0.0952 0.5529 C 0 0 0 0 0 0 0 0 0 0.5093 -2.1973 -3.0287 C 0 0 0 0 0 0 0 0 0 1.0896 -2.6058 -0.6286 C 0 0 0 0 0 0 0 0 0 -0.5422 -0.1640 -3.7305 C 0 0 0 0 0 0 0 0 0 -0.0174 -1.4063 -4.0329 C 0 0 0 0 0 0 0 0 0 -2.2227 -2.1048 2.2135 C 0 0 0 0 0 0 0 0 0 -3.5536 -0.3844 1.2127 C 0 0 0 0 0 0 0 0 0 1.8653 3.6730 2.2988 C 0 0 0 0 0 0 0 0 0 0.6907 5.3411 1.1183 C 0 0 0 0 0 0 0 0 0 -3.4467 -1.4859 2.0411 C 0 0 0 0 0 0 0 0 0 0.9018 -0.3580 0.5054 H 0 0 0 0 0 0 0 0 0 1.8549 1.4715 0.8823 H 0 0 0 0 0 0 0 0 0 1.8379 1.4811 -0.8976 H 0 0 0 0 0 0 0 0 0 0.8104 3.7726 -0.8273 H 0 0 0 0 0 0 0 0 0 2.4298 3.7154 -0.0908 H 0 0 0 0 0 0 0 0 0 -0.9467 1.2603 -2.1882 H 0 0 0 0 0 0 0 0 0 -0.1504 -2.1087 1.6885 H 0 0 0 0 0 0 0 0 0 -2.5210 0.9561 -0.0938 H 0 0 0 0 0 0 0 0 0 0.9163 -3.1695 -3.2645 H 0 0 0 0 0 0 0 0 0 0.3038 -3.2366 -0.2130 H 0 0 0 0 0 0 0 0 0 1.8811 -3.2336 -1.0380 H 0 0 0 0 0 0 0 0 0 1.4993 -1.9708 0.1569 H 0 0 0 0 0 0 0 0 0 -0.9577 0.4520 -4.5143 H 0 0 0 0 0 0 0 0 0 -0.0219 -1.7607 -5.0531 H 0 0 0 0 0 0 0 0 0 -2.1384 -2.9632 2.8634 H 0 0 0 0 0 0 0 0 0 -4.5090 0.1018 1.0814 H 0 0 0 0 0 0 0 0 0 1.4971 4.0316 3.2600 H 0 0 0 0 0 0 0 0 0 2.0913 2.6090 2.3703 H 0 0 0 0 0 0 0 0 0 2.7693 4.2191 2.0294 H 0 0 0 0 0 0 0 0 0 0.0183 5.5529 0.2869 H 0 0 0 0 0 0 0 0 0 0.2784 5.7622 2.0353 H 0 0 0 0 0 0 0 0 0 1.6654 5.7868 0.9199 H 0 0 0 0 0 0 0 0 0 -4.3187 -1.8608 2.5563 H 0 0 0 0 0 0 0 0 0 1 3 1 0 2 0 0 1 6 1 0 2 0 0 2 8 1 0 2 0 0 2 18 1 0 2 0 0 2 19 1 0 2 0 0 3 4 1 0 2 0 0 3 5 1 0 2 0 0 3 21 1 0 2 0 0 4 7 1 0 2 0 0 4 9 2 0 2 0 0 5 10 2 0 2 0 0 5 11 1 0 2 0 0 6 8 1 0 2 0 0 6 22 1 0 2 0 0 6 23 1 0 2 0 0 7 12 2 0 2 0 0 7 13 1 0 2 0 0 8 24 1 0 2 0 0 8 25 1 0 2 0 0 9 14 1 0 2 0 0 9 26 1 0 2 0 0 10 16 1 0 2 0 0 10 27 1 0 2 0 0 11 17 2 0 2 0 0 11 28 1 0 2 0 0 12 15 1 0 2 0 0 12 29 1 0 2 0 0 13 30 1 0 2 0 0 13 31 1 0 2 0 0 13 32 1 0 2 0 0 14 15 2 0 2 0 0 14 33 1 0 2 0 0 15 34 1 0 2 0 0 16 20 2 0 2 0 0 16 35 1 0 2 0 0 17 20 1 0 2 0 0 17 36 1 0 2 0 0 18 37 1 0 2 0 0 18 38 1 0 2 0 0 18 39 1 0 2 0 0 19 40 1 0 2 0 0 19 41 1 0 2 0 0 19 42 1 0 2 0 0 20 43 1 0 2 0 0 M END > ORPHENADRINE > 196 $$$$ -ISIS- 02210509232D 55 58 0 0 0 0 0 0 0 0999 0.0474 1.4605 -0.1023 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 3.6905 -1.6934 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6584 -0.4366 1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4656 1.8356 -0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5397 1.8092 -1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0482 5.1550 -1.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4329 -0.4643 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 5.6279 -1.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5403 -1.5013 1.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3827 0.2349 2.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4153 3.3154 -1.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5899 3.3417 -0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2997 5.7551 -2.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8630 -1.2300 3.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9847 -0.1611 3.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -1.8987 2.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6199 -1.7276 5.1278 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5316 -0.4451 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6014 6.1887 -2.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 6.3740 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9355 5.9398 -0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7917 -1.5916 -0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3894 0.2377 0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0713 6.4953 -1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5086 6.3269 -3.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7056 -0.1844 0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1080 -2.0137 -0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0655 -1.3083 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9495 1.5727 0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9488 1.3009 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0132 1.2751 -2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5922 1.5262 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6864 5.4607 -2.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4171 5.5941 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7586 -2.0227 0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3029 1.0694 2.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8985 3.8501 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8992 3.5783 -2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6425 3.6247 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0635 3.8758 0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9327 5.5153 -3.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 0.3616 4.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8308 -2.7307 2.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6033 6.6174 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2839 5.8454 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0437 -2.1423 -1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1082 1.1157 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0883 6.8345 -1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4189 7.3329 -4.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5401 6.1492 -3.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2230 5.5986 -4.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4528 0.3636 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3883 -2.8944 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0939 -1.6382 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 12 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 19 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 13 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 12 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 23 1 0 0 0 0 8 24 2 0 0 0 0 9 14 1 0 0 0 0 9 22 2 0 0 0 0 10 17 1 0 0 0 0 10 36 1 0 0 0 0 11 16 2 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 20 2 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 17 2 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 20 26 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 28 2 0 0 0 0 23 47 1 0 0 0 0 24 27 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > MECLIZINE > 197 $$$$ edesign 25 24 0 0 0 0 0 0 0 0999 V2000 -0.0206 1.6658 0.0112 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4899 2.2230 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7993 2.1991 -1.2931 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 2.1430 1.2289 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0125 2.0267 1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9835 1.4093 -1.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2407 1.1170 1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4117 3.3777 1.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2124 2.3180 -1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9678 0.6768 -2.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2518 1.5626 1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 0.6814 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 0.1546 0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0014 1.5811 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6394 0.9673 2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 4.0258 1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8103 3.2279 2.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1724 3.8418 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1734 3.0458 -2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1157 1.7155 -1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2237 2.8398 -0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0923 0.0294 -2.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8711 0.0744 -2.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9287 1.4047 -3.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 M END > ISOFLUROPHATE > DISCONTINUED > 198 $$$$ edesign 38 38 0 0 0 0 0 0 0 0999 V2000 0.1734 -9.5227 -3.7250 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7631 -10.7997 3.3468 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4264 1.1536 0.1965 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7782 -0.3048 -0.0036 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1973 -8.6197 -0.0315 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9112 -7.4221 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0957 -3.7575 0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3255 -5.0496 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1298 -2.5779 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0837 -9.3167 -1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5621 -9.1788 1.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1164 -6.8187 1.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4126 -6.8287 -1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8228 -5.6346 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1181 -5.6446 -1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9119 -1.2660 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1192 -8.7709 -2.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5448 -10.1116 1.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9605 -0.1042 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8298 -3.7152 -0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6069 -3.7055 1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3957 -2.6202 0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6187 -2.6298 -0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9483 -10.3837 -1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9916 -9.1571 -1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3267 -9.7396 0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2782 -8.3695 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7244 -7.2752 2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 -7.2928 -2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9865 -5.1673 2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5123 -5.1853 -1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6460 -1.2237 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4230 -1.2141 1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0357 -9.0091 -1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0267 -7.6894 -2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8287 -10.9209 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4336 -9.5508 2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8159 1.8991 0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 38 1 0 0 0 0 4 19 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 17 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 18 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 15 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > CHLORAMBUCIL > 199 $$$$ edesign 36 36 0 0 0 0 0 0 0 0999 V2000 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.2549 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 4.0147 -0.8018 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8735 3.5279 -2.6331 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 1.8620 -1.3139 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9738 5.0804 -4.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1369 4.9448 -2.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2489 6.5602 -4.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 1.8752 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0859 6.6958 -5.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 3.1655 -1.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8325 0.9840 2.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7586 3.1240 2.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3796 2.5944 3.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 1.3437 3.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4801 3.4836 3.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1665 2.9867 4.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4290 4.6502 -5.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9190 4.5529 -4.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6817 5.3751 -2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1917 5.4723 -3.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7937 6.9904 -3.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3037 7.0877 -4.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2203 2.8504 -3.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2818 7.7500 -5.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5410 6.2656 -6.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0310 6.1683 -5.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 1.1845 -1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9688 0.0069 1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 3.8185 1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2543 0.6477 3.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3405 4.4591 3.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 2.7076 5.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3314 4.0641 4.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1274 2.4721 4.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 4 12 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 6 12 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 17 2 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > TOLBUTAMIDE > 200 $$$$ -ISIS- 02210509232D 51 53 0 0 0 0 0 0 0 0999 0.4601 1.4097 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9899 4.4048 1.5743 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7712 1.6864 0.3305 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3527 2.2950 0.3763 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3914 -0.1843 0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -0.2775 -1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5402 3.0288 1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2126 3.0486 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8898 -0.9146 0.6539 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2483 5.0771 0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9491 5.1363 2.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2244 4.3818 2.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9479 5.1758 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4080 3.7669 -0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4454 0.5202 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6166 -1.0582 1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4371 -1.4993 -1.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4403 0.6915 -2.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8948 -1.2235 2.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4365 -1.7501 -3.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4410 0.4408 -3.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7237 0.3549 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9478 -0.5145 1.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 -0.7792 -4.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2890 2.5011 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4046 2.5180 2.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4627 3.5753 1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8606 -0.7060 1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6354 6.0785 0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9820 4.5057 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7611 4.6416 3.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2820 6.1583 2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0317 5.1517 1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9967 3.8370 1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5593 5.4032 2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 3.8882 3.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2135 5.7472 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1422 5.6736 -1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1196 3.2116 -1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 3.8336 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2702 1.1999 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -1.6122 2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7783 -2.2579 -1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7852 1.6444 -1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0708 -1.9069 2.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7775 -2.7044 -3.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7864 1.1977 -4.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5471 0.9055 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9465 -0.6440 1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 -0.9750 -5.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 6 16 2 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 2 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 15 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 23 1 0 0 0 0 16 42 1 0 0 0 0 17 20 2 0 0 0 0 17 43 1 0 0 0 0 18 21 2 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 20 24 1 0 0 0 0 20 46 1 0 0 0 0 21 25 1 0 0 0 0 21 47 1 0 0 0 0 22 25 2 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 M CHG 1 3 1 M END > MEPENZOLATE > 201 $$$$ -ISIS- 02210509232D 88 93 0 0 0 0 0 0 0 0 0 -0.1011 1.7089 0.1035 O 0 0 0 0 0 0 0 0 0 0.0134 -1.6959 1.4543 O 0 0 0 0 0 0 0 0 0 -1.9743 -2.3952 -1.6070 O 0 0 0 0 0 0 0 0 0 -0.7796 -2.3508 0.2515 O 0 0 0 0 0 0 0 0 0 1.2154 -1.2991 3.2818 O 0 0 0 0 0 0 0 0 0 -9.6278 -3.8061 -4.3301 O 0 0 0 0 0 0 0 0 0 0.8685 -8.5549 2.5814 O 0 0 0 0 0 0 0 0 0 3.4388 -7.5640 6.4719 O 0 0 0 0 0 0 0 0 0 2.3315 -9.4005 4.7508 O 0 0 0 0 0 0 0 0 0 -3.8165 -2.2300 1.0900 N 0 0 0 0 0 0 0 0 0 -5.6620 -2.0210 -2.1335 N 0 0 0 0 0 0 0 0 0 -2.5793 0.2526 0.2123 C 0 0 0 0 0 0 0 0 0 -2.4835 -0.2628 1.6495 C 0 0 0 0 0 0 0 0 0 -3.8540 -0.3110 -0.4312 C 0 0 0 0 0 0 0 0 0 -1.3675 -0.2294 -0.5887 C 0 0 0 0 0 0 0 0 0 -3.8238 -1.8362 -0.3248 C 0 0 0 0 0 0 0 0 0 -2.5350 -1.7913 1.6518 C 0 0 0 0 0 0 0 0 0 -1.1907 0.2218 2.2998 C 0 0 0 0 0 0 0 0 0 -0.0824 0.2806 0.0652 C 0 0 0 0 0 0 0 0 0 0.0122 -0.2674 1.4911 C 0 0 0 0 0 0 0 0 0 -5.0459 -2.4271 -0.9815 C 0 0 0 0 0 0 0 0 0 -3.8569 -3.6939 1.1488 C 0 0 0 0 0 0 0 0 0 -5.7060 -3.4887 -0.4602 C 0 0 0 0 0 0 0 0 0 -5.2751 -4.1791 0.8097 C 0 0 0 0 0 0 0 0 0 -1.3520 -1.7361 -0.6170 C 0 0 0 0 0 0 0 0 0 -6.8209 -3.7708 -1.3352 C 0 0 0 0 0 0 0 0 0 -6.7480 -2.8127 -2.3804 C 0 0 0 0 0 0 0 0 0 1.2586 2.1420 0.0280 C 0 0 0 0 0 0 0 0 0 -7.8354 -4.7331 -1.3021 C 0 0 0 0 0 0 0 0 0 0.7267 -2.1129 2.5211 C 0 0 0 0 0 0 0 0 0 -7.6904 -2.8077 -3.4060 C 0 0 0 0 0 0 0 0 0 -8.7519 -4.7075 -2.3228 C 0 0 0 0 0 0 0 0 0 -8.6866 -3.7734 -3.3498 C 0 0 0 0 0 0 0 0 0 -1.8439 -3.8374 -1.7131 C 0 0 0 0 0 0 0 0 0 0.9066 -3.4995 2.7554 C 0 0 0 0 0 0 0 0 0 1.6208 -3.9170 3.8236 C 0 0 0 0 0 0 0 0 0 -9.2499 -2.8253 -5.2983 C 0 0 0 0 0 0 0 0 0 1.8072 -5.3543 4.0665 C 0 0 0 0 0 0 0 0 0 2.5468 -5.7887 5.1726 C 0 0 0 0 0 0 0 0 0 1.2409 -6.2923 3.1956 C 0 0 0 0 0 0 0 0 0 1.4184 -7.6428 3.4272 C 0 0 0 0 0 0 0 0 0 2.7200 -7.1409 5.3977 C 0 0 0 0 0 0 0 0 0 2.1594 -8.0713 4.5259 C 0 0 0 0 0 0 0 0 0 0.1798 -7.8174 1.5696 C 0 0 0 0 0 0 0 0 0 3.8759 -6.3925 7.1637 C 0 0 0 0 0 0 0 0 0 3.5212 -9.7857 4.0593 C 0 0 0 0 0 0 0 0 0 -2.6206 1.3418 0.2152 H 0 0 0 0 0 0 0 0 0 -3.3236 0.1248 2.2258 H 0 0 0 0 0 0 0 0 0 -4.7290 0.0748 0.0920 H 0 0 0 0 0 0 0 0 0 -3.8940 -0.0184 -1.4804 H 0 0 0 0 0 0 0 0 0 -1.4316 0.1513 -1.6080 H 0 0 0 0 0 0 0 0 0 -2.9269 -2.2172 -0.8131 H 0 0 0 0 0 0 0 0 0 -2.4409 -2.1575 2.6742 H 0 0 0 0 0 0 0 0 0 -1.7182 -2.1843 1.0464 H 0 0 0 0 0 0 0 0 0 -1.1872 1.3113 2.3311 H 0 0 0 0 0 0 0 0 0 -1.1275 -0.1689 3.3154 H 0 0 0 0 0 0 0 0 0 0.7783 -0.0566 -0.5124 H 0 0 0 0 0 0 0 0 0 0.9321 0.0855 1.9572 H 0 0 0 0 0 0 0 0 0 -3.1497 -4.1063 0.4292 H 0 0 0 0 0 0 0 0 0 -3.5896 -4.0250 2.1523 H 0 0 0 0 0 0 0 0 0 -5.2700 -5.2587 0.6597 H 0 0 0 0 0 0 0 0 0 -5.9572 -3.9213 1.6200 H 0 0 0 0 0 0 0 0 0 -5.3720 -1.2819 -2.6908 H 0 0 0 0 0 0 0 0 0 1.2950 3.2311 0.0540 H 0 0 0 0 0 0 0 0 0 1.8155 1.7396 0.8742 H 0 0 0 0 0 0 0 0 0 1.7024 1.7856 -0.9016 H 0 0 0 0 0 0 0 0 0 -7.8945 -5.4637 -0.5089 H 0 0 0 0 0 0 0 0 0 -7.6485 -2.0856 -4.2079 H 0 0 0 0 0 0 0 0 0 -9.5493 -5.4359 -2.3282 H 0 0 0 0 0 0 0 0 0 -0.7880 -4.1048 -1.7537 H 0 0 0 0 0 0 0 0 0 -2.3049 -4.3088 -0.8452 H 0 0 0 0 0 0 0 0 0 -2.3409 -4.1814 -2.6202 H 0 0 0 0 0 0 0 0 0 0.4727 -4.2221 2.0801 H 0 0 0 0 0 0 0 0 0 2.0546 -3.1945 4.4990 H 0 0 0 0 0 0 0 0 0 -9.2165 -1.8432 -4.8267 H 0 0 0 0 0 0 0 0 0 -8.2659 -3.0699 -5.6983 H 0 0 0 0 0 0 0 0 0 -9.9791 -2.8147 -6.1084 H 0 0 0 0 0 0 0 0 0 2.9818 -5.0679 5.8491 H 0 0 0 0 0 0 0 0 0 0.6656 -5.9608 2.3438 H 0 0 0 0 0 0 0 0 0 -0.2798 -8.5099 0.8645 H 0 0 0 0 0 0 0 0 0 -0.5929 -7.2023 2.0308 H 0 0 0 0 0 0 0 0 0 0.8868 -7.1774 1.0418 H 0 0 0 0 0 0 0 0 0 4.4928 -5.7872 6.4995 H 0 0 0 0 0 0 0 0 0 3.0088 -5.8137 7.4820 H 0 0 0 0 0 0 0 0 0 4.4595 -6.6829 8.0373 H 0 0 0 0 0 0 0 0 0 3.4035 -9.5856 2.9943 H 0 0 0 0 0 0 0 0 0 4.3664 -9.2155 4.4449 H 0 0 0 0 0 0 0 0 0 3.7013 -10.8500 4.2112 H 0 0 0 0 0 0 0 0 0 19 1 1 0 2 0 0 1 28 1 0 2 0 0 20 2 1 0 2 0 0 2 30 1 0 2 0 0 3 25 1 0 2 0 0 3 34 1 0 2 0 0 4 25 2 0 2 0 0 5 30 2 0 2 0 0 6 33 1 0 2 0 0 6 37 1 0 2 0 0 7 41 1 0 2 0 0 7 44 1 0 2 0 0 8 42 1 0 2 0 0 8 45 1 0 2 0 0 9 43 1 0 2 0 0 9 46 1 0 2 0 0 10 16 1 0 2 0 0 10 17 1 0 2 0 0 10 22 1 0 2 0 0 11 21 1 0 2 0 0 11 27 1 0 2 0 0 11 63 1 0 2 0 0 12 13 1 0 2 0 0 12 14 1 0 2 0 0 12 15 1 0 2 0 0 12 47 1 0 2 0 0 13 17 1 0 2 0 0 13 18 1 0 2 0 0 13 48 1 0 2 0 0 14 16 1 0 2 0 0 14 49 1 0 2 0 0 14 50 1 0 2 0 0 15 19 1 0 2 0 0 15 25 1 0 2 0 0 15 51 1 0 2 0 0 16 21 1 0 2 0 0 16 52 1 0 2 0 0 17 53 1 0 2 0 0 17 54 1 0 2 0 0 18 20 1 0 2 0 0 18 55 1 0 2 0 0 18 56 1 0 2 0 0 19 20 1 0 2 0 0 19 57 1 0 2 0 0 20 58 1 0 2 0 0 21 23 2 0 2 0 0 22 24 1 0 2 0 0 22 59 1 0 2 0 0 22 60 1 0 2 0 0 23 24 1 0 2 0 0 23 26 1 0 2 0 0 24 61 1 0 2 0 0 24 62 1 0 2 0 0 26 27 2 0 2 0 0 26 29 1 0 2 0 0 27 31 1 0 2 0 0 28 64 1 0 2 0 0 28 65 1 0 2 0 0 28 66 1 0 2 0 0 29 32 2 0 2 0 0 29 67 1 0 2 0 0 30 35 1 0 2 0 0 31 33 2 0 2 0 0 31 68 1 0 2 0 0 32 33 1 0 2 0 0 32 69 1 0 2 0 0 34 70 1 0 2 0 0 34 71 1 0 2 0 0 34 72 1 0 2 0 0 35 36 2 0 2 0 0 35 73 1 0 2 0 0 36 38 1 0 2 0 0 36 74 1 0 2 0 0 37 75 1 0 2 0 0 37 76 1 0 2 0 0 37 77 1 0 2 0 0 38 39 2 0 2 0 0 38 40 1 0 2 0 0 39 42 1 0 2 0 0 39 78 1 0 2 0 0 40 41 2 0 2 0 0 40 79 1 0 2 0 0 41 43 1 0 2 0 0 42 43 2 0 2 0 0 44 80 1 0 2 0 0 44 81 1 0 2 0 0 44 82 1 0 2 0 0 45 83 1 0 2 0 0 45 84 1 0 2 0 0 45 85 1 0 2 0 0 46 86 1 0 2 0 0 46 87 1 0 2 0 0 46 88 1 0 2 0 0 M END > RESCINNAMINE > DISCONTINUED > 202 $$$$ -ISIS- 02210509232D 55 58 0 0 0 0 0 0 0 0999 -0.0178 1.4648 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8513 3.8503 -1.3937 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4117 -0.5257 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 1.9057 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 1.8857 -1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 5.3191 -1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7309 -0.5033 1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2260 5.8391 -1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7498 -1.6212 -0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3687 0.0881 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5489 3.4093 -1.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4408 3.4294 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0623 6.0868 -2.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0057 -1.4831 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6654 -0.3901 0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0465 -2.0998 -0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6341 -2.0846 0.0459 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3413 6.5637 -2.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9462 6.5513 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6670 6.0738 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5843 -1.5863 1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5505 0.1253 2.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7844 6.7930 -0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 6.8332 -3.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2191 -0.3326 3.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2528 -2.0443 2.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0677 -1.4194 3.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8684 1.5933 0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8973 1.4573 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0495 1.4377 -2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 1.5579 -1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4658 5.6828 -2.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1735 5.6692 -0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0008 -2.1030 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1029 0.9412 1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0639 3.8578 -0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0350 3.7218 -2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4793 3.7571 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8829 3.8774 0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7163 5.9074 -3.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4137 0.0915 1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3106 -2.9555 -1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2910 6.7343 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0118 5.8852 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7283 -2.0749 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1125 0.9744 2.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7838 7.1660 -0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1220 7.8627 -3.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2885 6.6786 -2.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0083 6.1533 -3.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0787 0.1590 4.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 -2.8904 2.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5903 -1.7770 4.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 12 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 19 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 13 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 12 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 23 1 0 0 0 0 8 24 2 0 0 0 0 9 14 1 0 0 0 0 9 22 2 0 0 0 0 10 17 1 0 0 0 0 10 36 1 0 0 0 0 11 16 2 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 20 2 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 17 2 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 20 26 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 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0 0 0 0 0 -2.5108 2.3830 1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5816 -2.9457 4.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3307 -1.4770 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0674 1.2642 4.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5917 -1.7814 5.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4564 1.4534 -1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7167 0.3856 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4669 1.9202 0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3627 2.6961 -1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0304 2.7914 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1404 1.2518 -0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 4.4983 1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 4.6860 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2518 4.5993 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8994 4.0138 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6141 3.6382 -1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0843 4.1696 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4445 -2.7078 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7053 -3.0125 5.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8592 -3.0139 6.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3453 1.1961 6.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1340 -3.4715 3.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2374 -0.9437 7.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 14 2 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 15 2 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 31 1 0 0 0 0 10 17 1 0 0 0 0 10 20 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 23 2 0 0 0 0 13 38 1 0 0 0 0 14 21 1 0 0 0 0 14 39 1 0 0 0 0 15 24 1 0 0 0 0 15 40 1 0 0 0 0 16 22 2 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 25 2 0 0 0 0 21 54 1 0 0 0 0 22 25 1 0 0 0 0 22 55 1 0 0 0 0 23 26 1 0 0 0 0 23 56 1 0 0 0 0 24 26 2 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 M CHG 1 1 1 M END > ISOPROPAMIDE > DISCONTINUED > 204 $$$$ edesign 53 56 0 0 0 0 0 0 0 0999 V2000 -0.0544 -4.5171 -0.0683 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 1.7534 0.0117 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6911 -7.6845 -1.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1115 -3.1105 1.2029 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3993 -5.7005 0.9786 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2891 -0.0781 0.8217 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1030 -3.5838 2.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4107 -4.2972 0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1002 -4.5138 1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4078 -5.2272 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1234 -2.3251 1.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2012 -1.5951 0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3874 -6.4859 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1721 -0.7770 1.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7957 -7.8541 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 -0.7195 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6484 1.1996 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 2.1302 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1023 -2.1098 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9963 1.5390 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1360 -0.6886 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1021 3.3926 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0336 -2.7815 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3910 2.7957 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1522 -2.0698 -0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4440 3.7217 -0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6347 -2.7303 2.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5969 -4.1250 2.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9410 -4.8230 1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 -3.9902 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8653 -4.8208 2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5698 -3.9880 0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9139 -4.6860 -0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8761 -6.0807 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5322 -2.9909 2.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6386 -1.5966 2.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7925 -0.9293 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6861 -2.3236 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6467 -5.9601 -0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2828 -6.6199 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6873 -0.0485 2.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5808 -1.4428 2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4549 -8.3431 0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5575 -8.4691 -0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9746 -2.6675 0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7386 0.8173 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0119 -0.1368 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3652 4.1194 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3483 -8.5682 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4395 3.0538 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0391 -2.5943 -0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7529 4.7035 -0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 15 1 0 0 0 0 3 50 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 20 46 1 0 0 0 0 21 25 1 0 0 0 0 21 47 1 0 0 0 0 22 26 2 0 0 0 0 22 48 1 0 0 0 0 23 27 1 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > PERPHENAZINE > 205 $$$$ -ISIS- 02210509232D 80 85 0 0 0 0 0 0 0 0 0 -0.2438 1.5642 1.1500 O 0 0 0 0 0 0 0 0 0 -0.2763 -2.0920 1.6169 O 0 0 0 0 0 0 0 0 0 -1.4177 -1.9750 -1.9119 O 0 0 0 0 0 0 0 0 0 -0.7150 -2.4005 0.1396 O 0 0 0 0 0 0 0 0 0 1.9062 -2.1378 2.0219 O 0 0 0 0 0 0 0 0 0 -1.2001 -6.8813 0.2564 O 0 0 0 0 0 0 0 0 0 3.3684 -6.9319 1.6160 O 0 0 0 0 0 0 0 0 0 1.1457 -8.2528 0.6795 O 0 0 0 0 0 0 0 0 0 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-1.2020 -3.3511 -2.3218 C 0 0 0 0 0 0 0 0 0 -7.4286 -2.8159 -5.5437 C 0 0 0 0 0 0 0 0 0 0.9643 -4.1915 1.4404 C 0 0 0 0 0 0 0 0 0 2.1535 -4.8924 1.6592 C 0 0 0 0 0 0 0 0 0 -0.1651 -4.8666 0.9690 C 0 0 0 0 0 0 0 0 0 -0.1015 -6.2237 0.7151 C 0 0 0 0 0 0 0 0 0 2.2114 -6.2494 1.4037 C 0 0 0 0 0 0 0 0 0 1.0862 -6.9184 0.9291 C 0 0 0 0 0 0 0 0 0 -2.2044 -5.8926 0.0199 C 0 0 0 0 0 0 0 0 0 4.3248 -5.9846 2.0956 C 0 0 0 0 0 0 0 0 0 1.5465 -8.4005 -0.6842 C 0 0 0 0 0 0 0 0 0 -2.6906 1.2004 0.5359 H 0 0 0 0 0 0 0 0 0 -3.7979 -0.4701 1.9483 H 0 0 0 0 0 0 0 0 0 -4.6330 0.0213 -0.4122 H 0 0 0 0 0 0 0 0 0 -3.4352 0.3110 -1.7003 H 0 0 0 0 0 0 0 0 0 -1.0299 0.4884 -1.1632 H 0 0 0 0 0 0 0 0 0 -2.5450 -1.9930 -1.3624 H 0 0 0 0 0 0 0 0 0 -2.9287 -2.7986 2.0439 H 0 0 0 0 0 0 0 0 0 -1.8304 -2.4296 0.6910 H 0 0 0 0 0 0 0 0 0 -1.8173 0.6360 2.8724 H 0 0 0 0 0 0 0 0 0 -1.9193 -1.0425 3.4519 H 0 0 0 0 0 0 0 0 0 0.8539 -0.0011 0.3659 H 0 0 0 0 0 0 0 0 0 0.3924 -0.4757 2.7544 H 0 0 0 0 0 0 0 0 0 -2.9658 -4.1284 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0 0 0 0 0 0 0 0 0 2.5220 -7.9361 -0.8284 H 0 0 0 0 0 0 0 0 0 1.6084 -9.4602 -0.9320 H 0 0 0 0 0 0 0 0 0 18 1 1 0 2 0 0 1 27 1 0 2 0 0 19 2 1 0 2 0 0 2 29 1 0 2 0 0 3 24 1 0 2 0 0 3 32 1 0 2 0 0 4 24 2 0 2 0 0 5 29 2 0 2 0 0 6 37 1 0 2 0 0 6 40 1 0 2 0 0 7 38 1 0 2 0 0 7 41 1 0 2 0 0 8 39 1 0 2 0 0 8 42 1 0 2 0 0 9 15 1 0 2 0 0 9 16 1 0 2 0 0 9 21 1 0 2 0 0 10 20 1 0 2 0 0 10 26 1 0 2 0 0 10 59 1 0 2 0 0 11 12 1 0 2 0 0 11 13 1 0 2 0 0 11 14 1 0 2 0 0 11 43 1 0 2 0 0 12 16 1 0 2 0 0 12 17 1 0 2 0 0 12 44 1 0 2 0 0 13 15 1 0 2 0 0 13 45 1 0 2 0 0 13 46 1 0 2 0 0 14 18 1 0 2 0 0 14 24 1 0 2 0 0 14 47 1 0 2 0 0 15 20 1 0 2 0 0 15 48 1 0 2 0 0 16 49 1 0 2 0 0 16 50 1 0 2 0 0 17 19 1 0 2 0 0 17 51 1 0 2 0 0 17 52 1 0 2 0 0 18 19 1 0 2 0 0 18 53 1 0 2 0 0 19 54 1 0 2 0 0 20 23 2 0 2 0 0 21 22 1 0 2 0 0 21 55 1 0 2 0 0 21 56 1 0 2 0 0 22 23 1 0 2 0 0 22 57 1 0 2 0 0 22 58 1 0 2 0 0 23 25 1 0 2 0 0 25 26 1 0 2 0 0 25 28 2 0 2 0 0 26 30 2 0 2 0 0 27 60 1 0 2 0 0 27 61 1 0 2 0 0 27 62 1 0 2 0 0 28 31 1 0 2 0 0 28 63 1 0 2 0 0 29 34 1 0 2 0 0 30 33 1 0 2 0 0 30 64 1 0 2 0 0 31 33 2 0 2 0 0 31 65 1 0 2 0 0 32 66 1 0 2 0 0 32 67 1 0 2 0 0 32 68 1 0 2 0 0 33 69 1 0 2 0 0 34 35 2 0 2 0 0 34 36 1 0 2 0 0 35 38 1 0 2 0 0 35 70 1 0 2 0 0 36 37 2 0 2 0 0 36 71 1 0 2 0 0 37 39 1 0 2 0 0 38 39 2 0 2 0 0 40 72 1 0 2 0 0 40 73 1 0 2 0 0 40 74 1 0 2 0 0 41 75 1 0 2 0 0 41 76 1 0 2 0 0 41 77 1 0 2 0 0 42 78 1 0 2 0 0 42 79 1 0 2 0 0 42 80 1 0 2 0 0 M END > DESERPIDINE > DISCONTINUED > 206 $$$$ -ISIS- 02210509232D 38 39 0 0 0 0 0 0 0 0999 -0.0841 -0.0004 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4583 1.4961 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7109 0.8384 -1.7327 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6262 1.6934 1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7494 1.5758 -1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2636 0.8862 2.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5465 3.0572 1.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1132 0.7804 -1.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5256 1.1743 -1.3583 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7518 2.8083 3.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1090 3.6149 2.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8264 1.4430 3.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5217 3.5708 5.0590 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.3825 1.2269 -2.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 2.7928 -1.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1507 0.2827 -2.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5512 2.5252 -1.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0987 2.4323 -3.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0944 3.2348 -2.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5262 2.5743 -0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9717 1.2202 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -0.1797 2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0443 3.6869 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0453 -0.2978 -1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5998 1.0563 -2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0506 4.6810 2.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3246 0.8123 4.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1634 0.5959 -3.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 3.3923 -1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 0.4002 -3.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2056 0.5370 -2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 -0.7507 -2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5836 2.8636 -2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0900 2.5077 -2.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9988 3.2069 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6521 2.7449 -4.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 4.1818 -3.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 9 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 15 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 16 2 0 0 0 0 7 13 1 0 0 0 0 7 23 1 0 0 0 0 8 12 2 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 13 2 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 15 19 1 0 0 0 0 15 29 1 0 0 0 0 16 20 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > DEXBROMPHENIRAMINE > 207 $$$$ -ISIS- 02210509232D 27 28 0 0 0 0 0 0 0 0 0 -0.9541 -0.7494 0.0077 O 0 0 0 0 0 0 0 0 0 1.4597 3.0454 0.0045 O 0 0 0 0 0 0 0 0 0 -0.0162 1.3435 0.0094 N 0 0 0 0 0 0 0 0 0 2.1697 0.9006 -0.0138 N 0 0 0 0 0 0 0 0 0 1.4668 -0.3940 -0.0141 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.7940 -1.1747 -1.2608 C 0 0 0 0 0 0 0 0 0 1.2205 1.8538 0.0004 C 0 0 0 0 0 0 0 0 0 -1.2392 2.1499 0.0198 C 0 0 0 0 0 0 0 0 0 1.9698 -2.5441 -1.1926 C 0 0 0 0 0 0 0 0 0 1.9128 -0.5222 -2.4737 C 0 0 0 0 0 0 0 0 0 -1.6580 2.4228 1.4658 C 0 0 0 0 0 0 0 0 0 2.2699 -3.2603 -2.3363 C 0 0 0 0 0 0 0 0 0 2.2129 -1.2383 -3.6173 C 0 0 0 0 0 0 0 0 0 2.3939 -2.6070 -3.5482 C 0 0 0 0 0 0 0 0 0 1.7206 -0.9683 0.8769 H 0 0 0 0 0 0 0 0 0 3.1298 1.0389 -0.0218 H 0 0 0 0 0 0 0 0 0 -1.0551 3.0957 -0.4898 H 0 0 0 0 0 0 0 0 0 -2.0350 1.6097 -0.4931 H 0 0 0 0 0 0 0 0 0 1.8729 -3.0545 -0.2458 H 0 0 0 0 0 0 0 0 0 1.7708 0.5471 -2.5278 H 0 0 0 0 0 0 0 0 0 -0.8622 2.9630 1.9787 H 0 0 0 0 0 0 0 0 0 -2.5680 3.0228 1.4735 H 0 0 0 0 0 0 0 0 0 -1.8421 1.4770 1.9754 H 0 0 0 0 0 0 0 0 0 2.4080 -4.3301 -2.2828 H 0 0 0 0 0 0 0 0 0 2.3054 -0.7286 -4.5650 H 0 0 0 0 0 0 0 0 0 2.6288 -3.1665 -4.4417 H 0 0 0 0 0 0 0 0 0 1 6 2 0 2 0 0 2 8 2 0 2 0 0 3 6 1 0 2 0 0 3 8 1 0 2 0 0 3 9 1 0 2 0 0 4 5 1 0 2 0 0 4 8 1 0 2 0 0 4 17 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 16 1 0 2 0 0 7 10 2 0 2 0 0 7 11 1 0 2 0 0 9 12 1 0 2 0 0 9 18 1 0 2 0 0 9 19 1 0 2 0 0 10 13 1 0 2 0 0 10 20 1 0 2 0 0 11 14 2 0 2 0 0 11 21 1 0 2 0 0 12 22 1 0 2 0 0 12 23 1 0 2 0 0 12 24 1 0 2 0 0 13 15 2 0 2 0 0 13 25 1 0 2 0 0 14 15 1 0 2 0 0 14 26 1 0 2 0 0 15 27 1 0 2 0 0 M END > ETHOTOIN > 208 $$$$ -ISIS- 02210509232D 48 51 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -6.8943 -6.5048 -0.4879 O 0 0 0 0 0 0 0 0 0 -1.2856 -1.8826 0.8006 C 0 0 0 0 0 0 0 0 0 -1.4213 -0.5519 0.0127 C 0 0 0 0 0 0 0 0 0 -2.6887 -2.3334 1.1636 C 0 0 0 0 0 0 0 0 0 -3.4330 -2.6316 -0.1460 C 0 0 0 0 0 0 0 0 0 -2.0246 -0.8921 -1.3366 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -0.3973 -1.4582 1.9754 C 0 0 0 0 0 0 0 0 0 -3.4432 -1.4236 -1.0782 C 0 0 0 0 0 0 0 0 0 -4.8782 -3.0355 0.1696 C 0 0 0 0 0 0 0 0 0 0.6568 -0.5391 1.3000 C 0 0 0 0 0 0 0 0 0 -2.6205 -3.6124 2.0028 C 0 0 0 0 0 0 0 0 0 -2.3453 0.4062 0.7672 C 0 0 0 0 0 0 0 0 0 -4.0365 -4.0182 2.4174 C 0 0 0 0 0 0 0 0 0 -4.8908 -4.1499 1.1699 C 0 0 0 0 0 0 0 0 0 -5.6020 -3.3586 -1.1256 C 0 0 0 0 0 0 0 0 0 0.7295 -0.4970 -1.1790 C 0 0 0 0 0 0 0 0 0 -6.8862 -4.1473 -0.8717 C 0 0 0 0 0 0 0 0 0 -5.6300 -5.2507 1.0367 C 0 0 0 0 0 0 0 0 0 -6.5016 -5.4134 -0.1318 C 0 0 0 0 0 0 0 0 0 1.3096 -0.8901 -2.1209 C 0 0 0 0 0 0 0 0 0 -0.7910 -2.6381 0.1901 H 0 0 0 0 0 0 0 0 0 -3.2028 -1.5446 1.7127 H 0 0 0 0 0 0 0 0 0 -2.9436 -3.4648 -0.6504 H 0 0 0 0 0 0 0 0 0 -2.0706 0.0017 -1.9588 H 0 0 0 0 0 0 0 0 0 -1.4252 -1.6579 -1.8289 H 0 0 0 0 0 0 0 0 0 -0.9750 -0.9039 2.7151 H 0 0 0 0 0 0 0 0 0 0.0817 -2.3255 2.4296 H 0 0 0 0 0 0 0 0 0 -3.8933 -1.7116 -2.0283 H 0 0 0 0 0 0 0 0 0 -4.0426 -0.6323 -0.6280 H 0 0 0 0 0 0 0 0 0 -5.3773 -2.1755 0.6163 H 0 0 0 0 0 0 0 0 0 1.5525 -1.1115 1.0588 H 0 0 0 0 0 0 0 0 0 0.9087 0.2900 1.9612 H 0 0 0 0 0 0 0 0 0 -2.1706 -4.4112 1.4132 H 0 0 0 0 0 0 0 0 0 -2.0179 -3.4321 2.8930 H 0 0 0 0 0 0 0 0 0 -1.9282 0.6123 1.7529 H 0 0 0 0 0 0 0 0 0 -2.4364 1.3380 0.2091 H 0 0 0 0 0 0 0 0 0 -3.3294 -0.0492 0.8771 H 0 0 0 0 0 0 0 0 0 -4.0044 -4.9737 2.9410 H 0 0 0 0 0 0 0 0 0 -4.4590 -3.2548 3.0708 H 0 0 0 0 0 0 0 0 0 -5.8509 -2.4281 -1.6358 H 0 0 0 0 0 0 0 0 0 -4.9432 -3.9475 -1.7639 H 0 0 0 0 0 0 0 0 0 0.9045 1.7168 0.0026 H 0 0 0 0 0 0 0 0 0 -7.5701 -3.5557 -0.2630 H 0 0 0 0 0 0 0 0 0 -7.3587 -4.4015 -1.8205 H 0 0 0 0 0 0 0 0 0 -5.5873 -6.0237 1.7898 H 0 0 0 0 0 0 0 0 0 1.8284 -1.2418 -2.9633 H 0 0 0 0 0 0 0 0 0 8 1 1 0 2 0 0 1 44 1 0 2 0 0 2 21 2 0 2 0 0 3 4 1 0 2 0 0 3 5 1 0 2 0 0 3 9 1 0 2 0 0 3 23 1 0 2 0 0 4 7 1 0 2 0 0 4 8 1 0 2 0 0 4 14 1 0 2 0 0 5 6 1 0 2 0 0 5 13 1 0 2 0 0 5 24 1 0 2 0 0 6 10 1 0 2 0 0 6 11 1 0 2 0 0 6 25 1 0 2 0 0 7 10 1 0 2 0 0 7 26 1 0 2 0 0 7 27 1 0 2 0 0 8 12 1 0 2 0 0 8 18 1 0 2 0 0 9 12 1 0 2 0 0 9 28 1 0 2 0 0 9 29 1 0 2 0 0 10 30 1 0 2 0 0 10 31 1 0 2 0 0 11 16 1 0 2 0 0 11 17 1 0 2 0 0 11 32 1 0 2 0 0 12 33 1 0 2 0 0 12 34 1 0 2 0 0 13 15 1 0 2 0 0 13 35 1 0 2 0 0 13 36 1 0 2 0 0 14 37 1 0 2 0 0 14 38 1 0 2 0 0 14 39 1 0 2 0 0 15 16 1 0 2 0 0 15 40 1 0 2 0 0 15 41 1 0 2 0 0 16 20 2 0 2 0 0 17 19 1 0 2 0 0 17 42 1 0 2 0 0 17 43 1 0 2 0 0 18 22 3 0 2 0 0 19 21 1 0 2 0 0 19 45 1 0 2 0 0 19 46 1 0 2 0 0 20 21 1 0 2 0 0 20 47 1 0 2 0 0 22 48 1 0 2 0 0 M END > NORETHINDRONE > 209 $$$$ -ISIS- 02210509232D 53 56 0 0 0 0 0 0 0 0999 -0.0186 1.5210 0.0104 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4871 1.8986 -0.0019 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3074 6.0911 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5757 3.3756 -0.3407 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8988 4.1540 0.7969 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9111 5.6513 0.4650 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0284 -0.5214 1.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8728 7.1799 0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 2.1826 1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1564 -0.5190 -0.7058 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5421 3.7017 1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 0.9384 -1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0450 3.7978 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0495 -0.9339 2.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2618 6.4222 1.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3325 -1.8439 -0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 -0.3920 -0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1222 5.2713 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 8.0287 1.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5270 -2.6079 -0.3537 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6699 8.7860 2.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6054 7.9102 1.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6934 2.0374 -1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5349 -2.3783 -1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2993 5.8032 -0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0738 3.5711 -1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9364 1.7056 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4645 3.9894 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8888 7.4373 0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6791 1.8843 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0829 1.8993 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9459 4.2094 1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1357 3.9747 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7891 1.2856 -2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1168 0.8200 -0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5227 3.6618 0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 3.1877 -1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0683 -1.3029 3.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8200 6.3042 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 6.0150 2.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9269 -1.0193 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 -0.9185 -1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7162 5.3958 -1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1605 5.6022 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2330 8.3395 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1626 8.4272 2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7242 1.6847 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6821 3.1273 -1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1546 1.6681 -2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1425 -1.5464 -1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2054 -2.9771 -2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1265 -2.9980 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 1 24 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 28 1 0 0 0 0 4 7 1 0 0 0 0 4 9 2 0 0 0 0 4 19 1 0 0 0 0 5 14 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 6 12 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 16 1 0 0 0 0 7 26 1 0 0 0 0 8 15 3 0 0 0 0 9 20 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 17 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 23 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 2 0 0 0 0 17 25 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 22 2 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 M END > NORETHINDRONE ACETATE > 210 $$$$ edesign 31 33 0 0 0 0 0 0 0 0999 V2000 0.4295 -4.5843 -2.4063 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6285 -4.6057 2.3219 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 1.3548 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0600 -4.2770 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7637 -4.7826 -1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 -4.7936 1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9318 -5.5621 -0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9909 -5.5686 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 -2.7702 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 -6.2401 -1.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0257 -6.2533 1.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 -2.0964 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2282 -2.0638 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9245 -6.9110 -0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9822 -6.9181 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1891 -0.7152 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2122 -0.6825 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3459 1.7864 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9566 -4.6681 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8708 -6.2404 -2.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0785 -6.2629 2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0947 -2.6504 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 -2.5924 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6776 -7.4337 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7803 -7.4456 0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1324 -0.1893 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.1312 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8559 1.4015 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 1.4111 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 2.8758 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 6 2 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 13 17 2 0 0 0 0 13 24 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > ANISINDIONE > DISCONTINUED > 211 $$$$ -ISIS- 02210509232D 64 67 0 0 0 0 0 0 0 0 0 -0.8069 7.8853 -1.5005 Cl 0 0 0 0 0 0 0 0 0 -0.0178 1.4638 0.0101 N 0 0 0 0 0 0 0 0 0 2.1132 -0.0702 1.2438 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.3810 1.9092 -0.0009 C 0 0 0 0 0 0 0 0 0 0.7144 -0.5155 1.2547 C 0 0 0 0 0 0 0 0 0 2.0933 1.3977 1.2518 C 0 0 0 0 0 0 0 0 0 -0.6050 1.8851 -1.2689 C 0 0 0 0 0 0 0 0 0 2.7004 -0.4915 2.5227 C 0 0 0 0 0 0 0 0 0 -0.6555 3.3901 -1.3270 C 0 0 0 0 0 0 0 0 0 -2.0012 1.3307 -1.3875 C 0 0 0 0 0 0 0 0 0 4.1928 -0.2865 2.4821 C 0 0 0 0 0 0 0 0 0 8.4233 0.2944 2.3671 C 0 0 0 0 0 0 0 0 0 6.9308 0.0894 2.4078 C 0 0 0 0 0 0 0 0 0 4.7367 0.9160 2.8931 C 0 0 0 0 0 0 0 0 0 5.0183 -1.3030 2.0391 C 0 0 0 0 0 0 0 0 0 -0.3558 4.0465 -2.5061 C 0 0 0 0 0 0 0 0 0 -1.0070 4.1135 -0.2026 C 0 0 0 0 0 0 0 0 0 -2.4501 0.8419 -2.6001 C 0 0 0 0 0 0 0 0 0 -2.8312 1.3057 -0.2823 C 0 0 0 0 0 0 0 0 0 6.1057 1.1041 2.8557 C 0 0 0 0 0 0 0 0 0 6.3873 -1.1150 2.0018 C 0 0 0 0 0 0 0 0 0 8.9358 0.5921 3.7777 C 0 0 0 0 0 0 0 0 0 9.0977 -0.9721 1.8361 C 0 0 0 0 0 0 0 0 0 8.7515 1.4713 1.4463 C 0 0 0 0 0 0 0 0 0 -0.4020 5.4268 -2.5600 C 0 0 0 0 0 0 0 0 0 -1.0544 5.4939 -0.2555 C 0 0 0 0 0 0 0 0 0 -3.7309 0.3333 -2.7089 C 0 0 0 0 0 0 0 0 0 -4.1120 0.7971 -0.3910 C 0 0 0 0 0 0 0 0 0 -0.7486 6.1516 -1.4336 C 0 0 0 0 0 0 0 0 0 -4.5627 0.3132 -1.6049 C 0 0 0 0 0 0 0 0 0 -1.0207 -0.3807 -0.0131 H 0 0 0 0 0 0 0 0 0 0.5304 -0.3549 -0.8845 H 0 0 0 0 0 0 0 0 0 1.8796 1.5171 -0.8873 H 0 0 0 0 0 0 0 0 0 1.4149 2.9985 -0.0182 H 0 0 0 0 0 0 0 0 0 0.6805 -1.6049 1.2720 H 0 0 0 0 0 0 0 0 0 0.2157 -0.1235 2.1412 H 0 0 0 0 0 0 0 0 0 1.5650 1.7485 2.1383 H 0 0 0 0 0 0 0 0 0 3.1161 1.7743 1.2669 H 0 0 0 0 0 0 0 0 0 0.0058 1.5101 -2.0901 H 0 0 0 0 0 0 0 0 0 2.2740 0.1022 3.3313 H 0 0 0 0 0 0 0 0 0 2.4829 -1.5460 2.6925 H 0 0 0 0 0 0 0 0 0 4.0921 1.7088 3.2430 H 0 0 0 0 0 0 0 0 0 4.5936 -2.2442 1.7225 H 0 0 0 0 0 0 0 0 0 -0.0853 3.4807 -3.3853 H 0 0 0 0 0 0 0 0 0 -1.2450 3.6000 0.7172 H 0 0 0 0 0 0 0 0 0 -1.8003 0.8576 -3.4626 H 0 0 0 0 0 0 0 0 0 -2.4788 1.6832 0.6663 H 0 0 0 0 0 0 0 0 0 6.5304 2.0451 3.1729 H 0 0 0 0 0 0 0 0 0 7.0319 -1.9078 1.6519 H 0 0 0 0 0 0 0 0 0 8.7020 -0.2464 4.4337 H 0 0 0 0 0 0 0 0 0 10.0153 0.7403 3.7482 H 0 0 0 0 0 0 0 0 0 8.4553 1.4943 4.1560 H 0 0 0 0 0 0 0 0 0 8.7326 -1.1842 0.8313 H 0 0 0 0 0 0 0 0 0 10.1772 -0.8239 1.8067 H 0 0 0 0 0 0 0 0 0 8.8639 -1.8106 2.4922 H 0 0 0 0 0 0 0 0 0 8.2710 2.3736 1.8246 H 0 0 0 0 0 0 0 0 0 9.8309 1.6196 1.4169 H 0 0 0 0 0 0 0 0 0 8.3863 1.2593 0.4414 H 0 0 0 0 0 0 0 0 0 -0.1672 5.9396 -3.4811 H 0 0 0 0 0 0 0 0 0 -1.3291 6.0589 0.6230 H 0 0 0 0 0 0 0 0 0 -4.0819 -0.0479 -3.6565 H 0 0 0 0 0 0 0 0 0 -4.7603 0.7773 0.4725 H 0 0 0 0 0 0 0 0 0 -5.5635 -0.0838 -1.6900 H 0 0 0 0 0 0 0 0 0 1 30 1 0 2 0 0 2 4 1 0 2 0 0 2 5 1 0 2 0 0 2 8 1 0 2 0 0 3 6 1 0 2 0 0 3 7 1 0 2 0 0 3 9 1 0 2 0 0 4 6 1 0 2 0 0 4 32 1 0 2 0 0 4 33 1 0 2 0 0 5 7 1 0 2 0 0 5 34 1 0 2 0 0 5 35 1 0 2 0 0 6 36 1 0 2 0 0 6 37 1 0 2 0 0 7 38 1 0 2 0 0 7 39 1 0 2 0 0 8 10 1 0 2 0 0 8 11 1 0 2 0 0 8 40 1 0 2 0 0 9 12 1 0 2 0 0 9 41 1 0 2 0 0 9 42 1 0 2 0 0 10 17 2 0 2 0 0 10 18 1 0 2 0 0 11 19 2 0 2 0 0 11 20 1 0 2 0 0 12 15 2 0 2 0 0 12 16 1 0 2 0 0 13 14 1 0 2 0 0 13 23 1 0 2 0 0 13 24 1 0 2 0 0 13 25 1 0 2 0 0 14 21 2 0 2 0 0 14 22 1 0 2 0 0 15 21 1 0 2 0 0 15 43 1 0 2 0 0 16 22 2 0 2 0 0 16 44 1 0 2 0 0 17 26 1 0 2 0 0 17 45 1 0 2 0 0 18 27 2 0 2 0 0 18 46 1 0 2 0 0 19 28 1 0 2 0 0 19 47 1 0 2 0 0 20 29 2 0 2 0 0 20 48 1 0 2 0 0 21 49 1 0 2 0 0 22 50 1 0 2 0 0 23 51 1 0 2 0 0 23 52 1 0 2 0 0 23 53 1 0 2 0 0 24 54 1 0 2 0 0 24 55 1 0 2 0 0 24 56 1 0 2 0 0 25 57 1 0 2 0 0 25 58 1 0 2 0 0 25 59 1 0 2 0 0 26 30 2 0 2 0 0 26 60 1 0 2 0 0 27 30 1 0 2 0 0 27 61 1 0 2 0 0 28 31 2 0 2 0 0 28 62 1 0 2 0 0 29 31 1 0 2 0 0 29 63 1 0 2 0 0 31 64 1 0 2 0 0 M END > BUCLIZINE > DISCONTINUED > 212 $$$$ -ISIS- 02210509232D 49 52 0 0 0 0 0 0 0 0 0 0.0053 1.4080 0.0577 O 0 0 0 0 0 0 0 0 0 -8.6450 -4.5854 0.5628 O 0 0 0 0 0 0 0 0 0 -1.4203 -0.5518 0.0127 C 0 0 0 0 0 0 0 0 0 -1.3123 -1.8970 0.7836 C 0 0 0 0 0 0 0 0 0 -2.7301 -2.3188 1.1097 C 0 0 0 0 0 0 0 0 0 0.0083 -0.0207 0.0302 C 0 0 0 0 0 0 0 0 0 -3.4329 -2.6017 -0.2246 C 0 0 0 0 0 0 0 0 0 -2.0272 -0.8370 -1.3451 C 0 0 0 0 0 0 0 0 0 -0.4382 -1.4970 1.9772 C 0 0 0 0 0 0 0 0 0 -3.4551 -1.3683 -1.1158 C 0 0 0 0 0 0 0 0 0 0.6369 -0.5815 1.3305 C 0 0 0 0 0 0 0 0 0 -2.7648 -3.6032 1.9381 C 0 0 0 0 0 0 0 0 0 -2.3337 0.4067 0.7794 C 0 0 0 0 0 0 0 0 0 -4.8138 -3.1357 0.0243 C 0 0 0 0 0 0 0 0 0 -4.2071 -3.8465 2.3811 C 0 0 0 0 0 0 0 0 0 -5.1641 -3.7165 1.2254 C 0 0 0 0 0 0 0 0 0 0.7475 -0.5060 -1.1466 C 0 0 0 0 0 0 0 0 0 -5.7513 -3.0342 -0.9949 C 0 0 0 0 0 0 0 0 0 -6.4526 -4.2044 1.3990 C 0 0 0 0 0 0 0 0 0 -7.0318 -3.5143 -0.8218 C 0 0 0 0 0 0 0 0 0 -7.3864 -4.1054 0.3825 C 0 0 0 0 0 0 0 0 0 1.3371 -0.8930 -2.0851 C 0 0 0 0 0 0 0 0 0 -9.3592 -4.3375 -0.6499 C 0 0 0 0 0 0 0 0 0 -0.8215 -2.6526 0.1701 H 0 0 0 0 0 0 0 0 0 -3.2433 -1.5119 1.6327 H 0 0 0 0 0 0 0 0 0 -2.8720 -3.3805 -0.7414 H 0 0 0 0 0 0 0 0 0 -2.0640 0.0798 -1.9336 H 0 0 0 0 0 0 0 0 0 -1.4325 -1.5877 -1.8655 H 0 0 0 0 0 0 0 0 0 -1.0215 -0.9454 2.7145 H 0 0 0 0 0 0 0 0 0 0.0239 -2.3752 2.4282 H 0 0 0 0 0 0 0 0 0 -3.9004 -1.6273 -2.0764 H 0 0 0 0 0 0 0 0 0 -4.0549 -0.5924 -0.6403 H 0 0 0 0 0 0 0 0 0 1.5293 -1.1612 1.0948 H 0 0 0 0 0 0 0 0 0 0.8886 0.2354 2.0068 H 0 0 0 0 0 0 0 0 0 -2.4199 -4.4411 1.3322 H 0 0 0 0 0 0 0 0 0 -2.1248 -3.4936 2.8136 H 0 0 0 0 0 0 0 0 0 -1.9538 0.5383 1.7925 H 0 0 0 0 0 0 0 0 0 -2.3565 1.3710 0.2718 H 0 0 0 0 0 0 0 0 0 -3.3416 -0.0064 0.8201 H 0 0 0 0 0 0 0 0 0 -4.2874 -4.8496 2.7999 H 0 0 0 0 0 0 0 0 0 -4.4725 -3.1185 3.1477 H 0 0 0 0 0 0 0 0 0 0.9304 1.6893 0.0679 H 0 0 0 0 0 0 0 0 0 -5.4747 -2.5744 -1.9321 H 0 0 0 0 0 0 0 0 0 -6.7283 -4.6656 2.3358 H 0 0 0 0 0 0 0 0 0 -7.7553 -3.4306 -1.6192 H 0 0 0 0 0 0 0 0 0 1.8643 -1.2392 -2.9246 H 0 0 0 0 0 0 0 0 0 -8.8640 -4.8503 -1.4745 H 0 0 0 0 0 0 0 0 0 -10.3799 -4.7074 -0.5525 H 0 0 0 0 0 0 0 0 0 -9.3785 -3.2658 -0.8476 H 0 0 0 0 0 0 0 0 0 6 1 1 0 2 0 0 1 42 1 0 2 0 0 2 21 1 0 2 0 0 2 23 1 0 2 0 0 3 4 1 0 2 0 0 3 6 1 0 2 0 0 3 8 1 0 2 0 0 3 13 1 0 2 0 0 4 5 1 0 2 0 0 4 9 1 0 2 0 0 4 24 1 0 2 0 0 5 7 1 0 2 0 0 5 12 1 0 2 0 0 5 25 1 0 2 0 0 6 11 1 0 2 0 0 6 17 1 0 2 0 0 7 10 1 0 2 0 0 7 14 1 0 2 0 0 7 26 1 0 2 0 0 8 10 1 0 2 0 0 8 27 1 0 2 0 0 8 28 1 0 2 0 0 9 11 1 0 2 0 0 9 29 1 0 2 0 0 9 30 1 0 2 0 0 10 31 1 0 2 0 0 10 32 1 0 2 0 0 11 33 1 0 2 0 0 11 34 1 0 2 0 0 12 15 1 0 2 0 0 12 35 1 0 2 0 0 12 36 1 0 2 0 0 13 37 1 0 2 0 0 13 38 1 0 2 0 0 13 39 1 0 2 0 0 14 16 2 0 2 0 0 14 18 1 0 2 0 0 15 16 1 0 2 0 0 15 40 1 0 2 0 0 15 41 1 0 2 0 0 16 19 1 0 2 0 0 17 22 3 0 2 0 0 18 20 2 0 2 0 0 18 43 1 0 2 0 0 19 21 2 0 2 0 0 19 44 1 0 2 0 0 20 21 1 0 2 0 0 20 45 1 0 2 0 0 22 46 1 0 2 0 0 23 47 1 0 2 0 0 23 48 1 0 2 0 0 23 49 1 0 2 0 0 M END > MESTRANOL > 213 $$$$ -ISIS- 02210509232D 48 51 0 0 0 0 0 0 0 0999 0.0311 1.5072 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1154 -2.5490 -1.3427 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2941 -2.0537 -0.4587 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0355 -0.0043 0.0049 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1344 2.1946 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3323 -0.5457 -0.6021 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3514 -4.0522 -1.4326 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3323 -4.7429 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1776 -2.0970 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1912 -0.5563 -0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3499 2.1253 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4844 0.0681 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4754 -2.8177 -1.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8776 -5.2939 0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1642 3.7100 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5062 1.5607 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8853 -4.2333 -1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2159 4.2802 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 5.2691 -0.7771 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3448 3.5398 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1109 -4.5518 -2.6891 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2394 -1.9258 -2.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 -0.3439 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 -2.3338 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 -0.2698 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0269 -2.4779 -1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 -2.4602 0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 -0.2015 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1967 -0.2039 -1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7227 2.1560 -1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0164 1.5054 0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3212 -0.0907 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4283 -0.3854 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7874 -2.3616 -2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3075 -2.8634 -0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 -5.7866 1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5489 4.0155 1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8206 4.0937 -0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8836 1.7093 -1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1795 2.0535 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 -4.8874 -0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2865 -4.6508 -2.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2960 4.0294 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 3.5100 1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0621 -5.5032 -2.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 -0.8432 -2.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2142 -2.1702 -3.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 -2.3199 -3.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 7 1 0 0 0 0 2 22 1 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 23 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 7 17 1 0 0 0 0 8 14 3 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 20 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 M END > NORETHYNODREL > DISCONTINUED > 214 $$$$ -ISIS- 02210509232D 54 55 0 0 0 0 0 0 0 0 0 -0.2263 1.3836 0.5451 O 0 0 0 0 0 0 0 0 0 1.8897 2.0087 0.6686 O 0 0 0 0 0 0 0 0 0 1.1880 -1.6486 3.1229 N 0 0 0 0 0 0 0 0 0 0.1375 0.1169 -0.0643 C 0 0 0 0 0 0 0 0 0 1.0491 -0.6628 0.8855 C 0 0 0 0 0 0 0 0 0 0.8743 0.3767 -1.3798 C 0 0 0 0 0 0 0 0 0 0.2804 -1.0062 2.1630 C 0 0 0 0 0 0 0 0 0 -1.1086 -0.6859 -0.3365 C 0 0 0 0 0 0 0 0 0 1.5101 -1.9533 0.2052 C 0 0 0 0 0 0 0 0 0 -0.0237 1.1446 -2.3152 C 0 0 0 0 0 0 0 0 0 -1.0540 -1.7840 -1.1743 C 0 0 0 0 0 0 0 0 0 -2.3049 -0.3274 0.2562 C 0 0 0 0 0 0 0 0 0 0.7279 2.2673 0.8770 C 0 0 0 0 0 0 0 0 0 2.0068 -0.5795 3.7101 C 0 0 0 0 0 0 0 0 0 0.3497 -2.1811 4.2053 C 0 0 0 0 0 0 0 0 0 -0.0130 2.5269 -2.3042 C 0 0 0 0 0 0 0 0 0 -0.8538 0.4667 -3.1883 C 0 0 0 0 0 0 0 0 0 -2.1970 -2.5203 -1.4240 C 0 0 0 0 0 0 0 0 0 -3.4478 -1.0638 0.0066 C 0 0 0 0 0 0 0 0 0 0.3503 3.5820 1.5094 C 0 0 0 0 0 0 0 0 0 -3.3944 -2.1587 -0.8355 C 0 0 0 0 0 0 0 0 0 -0.8367 3.2313 -3.1623 C 0 0 0 0 0 0 0 0 0 -1.6774 1.1711 -4.0464 C 0 0 0 0 0 0 0 0 0 -1.6707 2.5534 -4.0317 C 0 0 0 0 0 0 0 0 0 1.6154 4.3970 1.7857 C 0 0 0 0 0 0 0 0 0 1.9177 -0.0541 1.1367 H 0 0 0 0 0 0 0 0 0 1.7755 0.9573 -1.1829 H 0 0 0 0 0 0 0 0 0 1.1474 -0.5743 -1.8372 H 0 0 0 0 0 0 0 0 0 -0.5364 -1.6871 1.9236 H 0 0 0 0 0 0 0 0 0 -0.1240 -0.0933 2.6002 H 0 0 0 0 0 0 0 0 0 2.0105 -1.7111 -0.7324 H 0 0 0 0 0 0 0 0 0 2.2023 -2.4822 0.8604 H 0 0 0 0 0 0 0 0 0 0.6460 -2.5861 0.0028 H 0 0 0 0 0 0 0 0 0 -0.1185 -2.0665 -1.6342 H 0 0 0 0 0 0 0 0 0 -2.3465 0.5277 0.9146 H 0 0 0 0 0 0 0 0 0 1.3595 0.1405 4.2107 H 0 0 0 0 0 0 0 0 0 2.7004 -1.0087 4.4332 H 0 0 0 0 0 0 0 0 0 2.5680 -0.0773 2.9222 H 0 0 0 0 0 0 0 0 0 0.9859 -2.5931 4.9885 H 0 0 0 0 0 0 0 0 0 -0.2625 -1.3795 4.6186 H 0 0 0 0 0 0 0 0 0 -0.2965 -2.9658 3.8118 H 0 0 0 0 0 0 0 0 0 0.6386 3.0565 -1.6250 H 0 0 0 0 0 0 0 0 0 -0.8586 -0.6132 -3.2002 H 0 0 0 0 0 0 0 0 0 -2.1545 -3.3778 -2.0792 H 0 0 0 0 0 0 0 0 0 -4.3824 -0.7839 0.4699 H 0 0 0 0 0 0 0 0 0 -0.2991 4.1375 0.8328 H 0 0 0 0 0 0 0 0 0 -0.1746 3.3969 2.4466 H 0 0 0 0 0 0 0 0 0 -4.2875 -2.7338 -1.0309 H 0 0 0 0 0 0 0 0 0 -0.8289 4.3112 -3.1532 H 0 0 0 0 0 0 0 0 0 -2.3258 0.6415 -4.7287 H 0 0 0 0 0 0 0 0 0 -2.3144 3.1037 -4.7018 H 0 0 0 0 0 0 0 0 0 2.2648 3.8416 2.4623 H 0 0 0 0 0 0 0 0 0 2.1403 4.5821 0.8485 H 0 0 0 0 0 0 0 0 0 1.3423 5.3480 2.2432 H 0 0 0 0 0 0 0 0 0 1 4 1 0 2 0 0 1 13 1 0 2 0 0 2 13 2 0 2 0 0 3 7 1 0 2 0 0 3 14 1 0 2 0 0 3 15 1 0 2 0 0 4 5 1 0 2 0 0 4 6 1 0 2 0 0 4 8 1 0 2 0 0 5 7 1 0 2 0 0 5 9 1 0 2 0 0 5 26 1 0 2 0 0 6 10 1 0 2 0 0 6 27 1 0 2 0 0 6 28 1 0 2 0 0 7 29 1 0 2 0 0 7 30 1 0 2 0 0 8 11 2 0 2 0 0 8 12 1 0 2 0 0 9 31 1 0 2 0 0 9 32 1 0 2 0 0 9 33 1 0 2 0 0 10 16 2 0 2 0 0 10 17 1 0 2 0 0 11 18 1 0 2 0 0 11 34 1 0 2 0 0 12 19 2 0 2 0 0 12 35 1 0 2 0 0 13 20 1 0 2 0 0 14 36 1 0 2 0 0 14 37 1 0 2 0 0 14 38 1 0 2 0 0 15 39 1 0 2 0 0 15 40 1 0 2 0 0 15 41 1 0 2 0 0 16 22 1 0 2 0 0 16 42 1 0 2 0 0 17 23 2 0 2 0 0 17 43 1 0 2 0 0 18 21 2 0 2 0 0 18 44 1 0 2 0 0 19 21 1 0 2 0 0 19 45 1 0 2 0 0 20 25 1 0 2 0 0 20 46 1 0 2 0 0 20 47 1 0 2 0 0 21 48 1 0 2 0 0 22 24 2 0 2 0 0 22 49 1 0 2 0 0 23 24 1 0 2 0 0 23 50 1 0 2 0 0 24 51 1 0 2 0 0 25 52 1 0 2 0 0 25 53 1 0 2 0 0 25 54 1 0 2 0 0 M END > PROPOXYPHENE > DISCONTINUED > 215 $$$$ -ISIS- 02210509232D 32 32 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -2.0889 -0.1578 -1.2000 O 0 0 0 0 0 0 0 0 0 -2.7727 -2.5524 0.2596 O 0 0 0 0 0 0 0 0 0 0.5787 4.1144 0.0182 O 0 0 0 0 0 0 0 0 0 -2.0690 -4.6539 0.3760 O 0 0 0 0 0 0 0 0 0 -4.2627 -4.3320 0.4977 N 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -1.4133 -2.0590 0.1302 C 0 0 0 0 0 0 0 0 0 1.2791 1.8355 -0.0003 C 0 0 0 0 0 0 0 0 0 1.5802 3.1945 0.0041 C 0 0 0 0 0 0 0 0 0 2.3028 0.9024 -0.0094 C 0 0 0 0 0 0 0 0 0 2.9023 3.6078 -0.0063 C 0 0 0 0 0 0 0 0 0 3.6205 1.3217 -0.0197 C 0 0 0 0 0 0 0 0 0 3.9195 2.6711 -0.0211 C 0 0 0 0 0 0 0 0 0 -3.0008 -3.8740 0.3777 C 0 0 0 0 0 0 0 0 0 1.2000 5.4013 0.0193 C 0 0 0 0 0 0 0 0 0 -1.9701 -0.1109 0.8621 H 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 -0.8366 -2.3483 1.0088 H 0 0 0 0 0 0 0 0 0 -0.9551 -2.4861 -0.7619 H 0 0 0 0 0 0 0 0 0 2.0719 -0.1526 -0.0080 H 0 0 0 0 0 0 0 0 0 -1.5834 -0.5511 -1.9244 H 0 0 0 0 0 0 0 0 0 3.1387 4.6616 -0.0033 H 0 0 0 0 0 0 0 0 0 4.4178 0.5932 -0.0264 H 0 0 0 0 0 0 0 0 0 4.9499 2.9947 -0.0293 H 0 0 0 0 0 0 0 0 0 1.8124 5.5099 -0.8758 H 0 0 0 0 0 0 0 0 0 0.4325 6.1752 0.0305 H 0 0 0 0 0 0 0 0 0 1.8288 5.5004 0.9041 H 0 0 0 0 0 0 0 0 0 -5.0065 -3.7094 0.4991 H 0 0 0 0 0 0 0 0 0 -4.4270 -5.2842 0.5828 H 0 0 0 0 0 0 0 0 0 1 8 1 0 2 0 0 1 10 1 0 2 0 0 2 7 1 0 2 0 0 2 24 1 0 2 0 0 3 9 1 0 2 0 0 3 16 1 0 2 0 0 4 11 1 0 2 0 0 4 17 1 0 2 0 0 5 16 2 0 2 0 0 6 16 1 0 2 0 0 6 31 1 0 2 0 0 6 32 1 0 2 0 0 7 8 1 0 2 0 0 7 9 1 0 2 0 0 7 18 1 0 2 0 0 8 19 1 0 2 0 0 8 20 1 0 2 0 0 9 21 1 0 2 0 0 9 22 1 0 2 0 0 10 11 1 0 2 0 0 10 12 2 0 2 0 0 11 13 2 0 2 0 0 12 14 1 0 2 0 0 12 23 1 0 2 0 0 13 15 1 0 2 0 0 13 25 1 0 2 0 0 14 15 2 0 2 0 0 14 26 1 0 2 0 0 15 27 1 0 2 0 0 17 28 1 0 2 0 0 17 29 1 0 2 0 0 17 30 1 0 2 0 0 M END > METHOCARBAMOL > 216 $$$$ edesign 26 27 0 0 0 0 0 0 0 0999 V2000 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5102 1.6611 3.1636 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1641 3.4876 6.5288 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.2549 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1023 2.4583 1.5131 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 1.8620 -1.3139 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9764 2.3945 3.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6988 2.7564 2.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 1.8752 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4471 2.6295 5.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6782 3.2455 5.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9499 3.3818 2.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4112 3.6127 4.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4331 4.1228 6.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0378 4.4243 7.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8639 2.3370 5.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5464 3.6805 2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3701 4.0924 4.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3035 5.0536 5.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1000 3.4618 5.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1922 1.1916 -1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 2.7931 -1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1675 3.4936 8.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3709 5.0854 8.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0058 4.9089 7.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 M END > ETHOXZOLAMIDE > DISCONTINUED > 217 $$$$ edesign 14 14 0 0 0 0 0 0 0 0999 V2000 -0.0162 1.3429 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 -0.5970 -0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6230 -0.7647 0.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 -0.7600 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2618 -2.1607 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4917 -0.0907 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4776 -2.8208 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6484 -2.0837 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3327 -2.7112 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5117 0.9891 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5124 -3.9003 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5988 -2.5966 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8146 1.8377 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 9 2 0 0 0 0 3 6 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 M END > NIACIN > 218 $$$$ -ISIS- 02210509232D 43 45 0 0 0 0 0 0 0 0999 -0.0161 1.3343 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3676 -1.6781 1.1146 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2580 2.0932 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3098 2.0580 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3216 3.3852 0.0267 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3172 -0.7397 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5879 2.8948 -1.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1275 2.0121 1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7749 3.5988 -1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3118 2.7205 1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6368 3.5096 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5568 -2.5320 0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1937 -2.5774 0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4495 4.0656 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 1.3394 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9318 4.2803 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6598 -3.8799 1.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1509 -3.9707 1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6706 3.4162 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7039 2.0291 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4134 -1.2911 -0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1349 -0.0241 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9160 2.9646 -1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8747 1.3963 1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0316 4.2202 -1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9863 2.6584 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8646 -2.4899 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3712 -2.1990 1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6747 -2.1583 1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0266 -2.7619 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4203 5.1451 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4929 0.2595 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7173 3.6663 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8093 5.1901 -0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2055 4.5421 0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 -3.7972 2.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1065 -4.7394 1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2737 -4.6310 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7458 -4.3275 2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5896 3.9835 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6451 1.4994 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 7 1 0 0 0 0 2 22 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 16 2 0 0 0 0 6 15 2 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 2 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 11 28 1 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 20 1 0 0 0 0 15 33 1 0 0 0 0 16 21 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > TRIPROLIDINE > 219 $$$$ -ISIS- 02210509232D 43 45 0 0 0 0 0 0 0 0999 -0.0168 1.3905 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1949 2.0729 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 2.1034 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7684 1.2924 0.0516 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5346 4.1869 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2175 3.4547 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 -0.7786 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3270 -0.3079 0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0320 4.1649 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9296 4.4210 -1.3205 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3936 5.4081 0.6689 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5034 3.4114 0.6469 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 -0.6854 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1758 3.4947 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2211 -0.9205 0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4485 -1.8578 0.8652 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7217 -2.0520 1.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3142 -1.1182 1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4210 -1.6321 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4532 -2.7472 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1098 -0.5658 1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7116 -2.8494 1.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0026 -2.3814 1.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1227 1.5204 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 5.2448 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8312 -1.6430 -1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 -0.0672 -1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0998 4.0538 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5409 0.0371 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8089 -1.5387 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2921 -2.4196 0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3299 -0.7572 1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1012 -2.5897 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8332 -1.0139 -0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8827 -2.2700 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2413 -2.9454 0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9812 -3.6862 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8850 -0.6823 1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5600 -0.2200 0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 0.1635 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4706 -3.8374 1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7740 -3.0044 2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 7 2 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 8 18 1 0 0 0 0 8 9 2 0 0 0 0 9 19 1 0 0 0 0 10 15 2 0 0 0 0 10 26 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 20 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 18 32 1 0 0 0 0 19 24 2 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > TRIFLUPROMAZINE > DISCONTINUED > 220 $$$$ edesign 23 24 0 0 0 0 0 0 0 0999 V2000 -3.4028 3.1143 4.9941 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9805 1.1719 5.3787 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1274 2.2589 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 0.3766 5.2046 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2052 0.7244 5.9435 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3423 3.2278 -0.0111 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 1.8685 -1.3036 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5081 2.4666 6.2968 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9547 1.8821 1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0306 2.7476 1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 1.7825 3.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6332 1.4025 2.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7843 3.1252 2.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4598 2.6417 3.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9194 2.6676 -1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 0.7317 2.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6223 3.7956 2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 4.0186 -0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4707 2.9170 -2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3826 2.4902 6.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1222 3.2014 6.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 6 2 0 0 0 0 3 7 2 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 9 17 2 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 17 21 1 0 0 0 0 M END > CHLOROTHIAZIDE > 221 $$$$ -ISIS- 02210509232D 57 60 0 0 0 0 0 0 0 0 0 -0.4916 1.7716 1.2469 O 0 0 0 0 0 0 0 0 0 -3.9478 -1.7414 1.9860 O 0 0 0 0 0 0 0 0 0 1.1691 -1.1866 1.9678 O 0 0 0 0 0 0 0 0 0 1.1632 -0.4198 4.4570 O 0 0 0 0 0 0 0 0 0 -9.2692 -1.0079 -2.0411 O 0 0 0 0 0 0 0 0 0 -1.7150 -0.2991 0.9398 C 0 0 0 0 0 0 0 0 0 -2.0259 -0.2336 -0.5797 C 0 0 0 0 0 0 0 0 0 -3.1969 -1.1639 -0.8384 C 0 0 0 0 0 0 0 0 0 -4.4100 -0.6000 -0.0817 C 0 0 0 0 0 0 0 0 0 -0.3457 0.3643 1.0462 C 0 0 0 0 0 0 0 0 0 -2.8579 0.3900 1.6604 C 0 0 0 0 0 0 0 0 0 -4.1228 -0.4459 1.4088 C 0 0 0 0 0 0 0 0 0 -0.6866 -0.6625 -1.1894 C 0 0 0 0 0 0 0 0 0 -5.5993 -1.5457 -0.2740 C 0 0 0 0 0 0 0 0 0 0.3515 0.0849 -0.3086 C 0 0 0 0 0 0 0 0 0 -3.5030 -1.2083 -2.3369 C 0 0 0 0 0 0 0 0 0 -4.6577 -2.1805 -2.5980 C 0 0 0 0 0 0 0 0 0 -1.6202 -1.7591 1.3874 C 0 0 0 0 0 0 0 0 0 -5.8354 -1.7573 -1.7401 C 0 0 0 0 0 0 0 0 0 0.4430 -0.2446 2.1768 C 0 0 0 0 0 0 0 0 0 -5.2244 -2.8964 0.3391 C 0 0 0 0 0 0 0 0 0 -6.7944 -1.0456 0.4629 C 0 0 0 0 0 0 0 0 0 -5.0509 -2.1304 -4.0757 C 0 0 0 0 0 0 0 0 0 -7.0170 -1.5806 -2.3153 C 0 0 0 0 0 0 0 0 0 0.3256 0.3221 3.5682 C 0 0 0 0 0 0 0 0 0 -7.9816 -0.8572 -0.0913 C 0 0 0 0 0 0 0 0 0 -8.1755 -1.1384 -1.5238 C 0 0 0 0 0 0 0 0 0 -2.2796 0.7851 -0.8729 H 0 0 0 0 0 0 0 0 0 -2.9631 -2.1618 -0.4673 H 0 0 0 0 0 0 0 0 0 -4.6726 0.3723 -0.4987 H 0 0 0 0 0 0 0 0 0 -2.6493 0.4353 2.7293 H 0 0 0 0 0 0 0 0 0 -2.9932 1.3966 1.2647 H 0 0 0 0 0 0 0 0 0 -4.9719 0.0437 1.8856 H 0 0 0 0 0 0 0 0 0 -0.5545 -1.7415 -1.1096 H 0 0 0 0 0 0 0 0 0 -0.6147 -0.3398 -2.2280 H 0 0 0 0 0 0 0 0 0 0.6376 1.0237 -0.7827 H 0 0 0 0 0 0 0 0 0 1.2310 -0.5404 -0.1548 H 0 0 0 0 0 0 0 0 0 -3.7828 -0.2122 -2.6797 H 0 0 0 0 0 0 0 0 0 -2.6180 -1.5425 -2.8783 H 0 0 0 0 0 0 0 0 0 -4.3537 -3.1928 -2.3317 H 0 0 0 0 0 0 0 0 0 -0.7044 -2.2008 0.9947 H 0 0 0 0 0 0 0 0 0 -1.6078 -1.8052 2.4764 H 0 0 0 0 0 0 0 0 0 -2.4808 -2.3115 1.0101 H 0 0 0 0 0 0 0 0 0 -5.3417 -2.8491 1.4218 H 0 0 0 0 0 0 0 0 0 -5.8764 -3.6716 -0.0634 H 0 0 0 0 0 0 0 0 0 -4.1881 -3.1308 0.0958 H 0 0 0 0 0 0 0 0 0 -6.6850 -0.8235 1.5141 H 0 0 0 0 0 0 0 0 0 0.4007 2.1394 1.3070 H 0 0 0 0 0 0 0 0 0 -3.7684 -1.6063 2.9266 H 0 0 0 0 0 0 0 0 0 -4.1953 -2.4130 -4.6891 H 0 0 0 0 0 0 0 0 0 -5.8725 -2.8234 -4.2568 H 0 0 0 0 0 0 0 0 0 -5.3649 -1.1191 -4.3341 H 0 0 0 0 0 0 0 0 0 -7.1297 -1.7624 -3.3739 H 0 0 0 0 0 0 0 0 0 -0.7097 0.2534 3.9024 H 0 0 0 0 0 0 0 0 0 0.6369 1.3667 3.5626 H 0 0 0 0 0 0 0 0 0 -8.8064 -0.4973 0.5059 H 0 0 0 0 0 0 0 0 0 1.0587 -0.0258 5.3339 H 0 0 0 0 0 0 0 0 0 10 1 1 0 2 0 0 1 48 1 0 2 0 0 12 2 1 0 2 0 0 2 49 1 0 2 0 0 3 20 2 0 2 0 0 4 25 1 0 2 0 0 4 57 1 0 2 0 0 5 27 2 0 2 0 0 6 7 1 0 2 0 0 6 10 1 0 2 0 0 6 11 1 0 2 0 0 6 18 1 0 2 0 0 7 8 1 0 2 0 0 7 13 1 0 2 0 0 7 28 1 0 2 0 0 8 9 1 0 2 0 0 8 16 1 0 2 0 0 8 29 1 0 2 0 0 9 12 1 0 2 0 0 9 14 1 0 2 0 0 9 30 1 0 2 0 0 10 15 1 0 2 0 0 10 20 1 0 2 0 0 11 12 1 0 2 0 0 11 31 1 0 2 0 0 11 32 1 0 2 0 0 12 33 1 0 2 0 0 13 15 1 0 2 0 0 13 34 1 0 2 0 0 13 35 1 0 2 0 0 14 19 1 0 2 0 0 14 21 1 0 2 0 0 14 22 1 0 2 0 0 15 36 1 0 2 0 0 15 37 1 0 2 0 0 16 17 1 0 2 0 0 16 38 1 0 2 0 0 16 39 1 0 2 0 0 17 19 1 0 2 0 0 17 23 1 0 2 0 0 17 40 1 0 2 0 0 18 41 1 0 2 0 0 18 42 1 0 2 0 0 18 43 1 0 2 0 0 19 24 2 0 2 0 0 20 25 1 0 2 0 0 21 44 1 0 2 0 0 21 45 1 0 2 0 0 21 46 1 0 2 0 0 22 26 2 0 2 0 0 22 47 1 0 2 0 0 23 50 1 0 2 0 0 23 51 1 0 2 0 0 23 52 1 0 2 0 0 24 27 1 0 2 0 0 24 53 1 0 2 0 0 25 54 1 0 2 0 0 25 55 1 0 2 0 0 26 27 1 0 2 0 0 26 56 1 0 2 0 0 M END > METHYLPREDNISOLONE > 222 $$$$ -ISIS- 02210509232D 68 71 0 0 0 0 0 0 0 0999 0.0769 1.3668 0.2931 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4075 3.8150 1.3089 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2851 -0.1186 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7971 4.4261 1.4577 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4248 2.0719 0.1140 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4022 1.5614 1.1847 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7047 2.3208 1.0106 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9067 1.8475 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5575 4.3385 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 3.5809 0.2109 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6432 0.0636 0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3948 -0.9361 -0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3341 -0.7014 1.2061 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7650 5.5607 2.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6952 3.2789 1.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7999 2.0109 2.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5923 1.0510 -1.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3964 -0.4070 -1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9211 12.4621 4.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1915 9.1647 2.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4268 6.9549 1.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6507 13.7653 4.6582 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0104 5.3525 3.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 7.8615 3.1216 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1938 12.0435 5.9325 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9188 9.5833 1.8473 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0479 -1.1569 -2.1557 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2725 4.8889 0.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4693 1.7484 1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6409 3.9428 2.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5538 3.8833 1.4379 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8846 11.5212 3.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2280 10.1056 4.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9941 1.7537 2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5416 -2.1830 0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8221 1.8402 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0863 2.1907 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 2.9120 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3828 5.4070 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0580 4.1536 -0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5985 3.9098 -0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0024 -0.1153 -0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3896 -0.2817 1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2113 -1.9995 -0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0116 -0.5907 2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5323 3.1176 1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0631 3.5192 2.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3716 1.8826 3.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3654 1.1269 1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2943 1.4693 -2.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1535 7.2773 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4290 6.9605 1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6741 14.3691 5.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1508 5.2641 0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3457 1.7597 2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9238 2.7378 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2189 1.0196 1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8134 3.2335 2.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3115 3.7297 3.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2518 4.9563 2.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4105 4.8396 1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8868 11.5267 3.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6113 11.8436 2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5013 9.7833 4.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2258 10.1001 4.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8748 -2.2881 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2958 -2.5973 1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6022 -2.7190 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 1 29 1 0 0 0 0 2 9 1 0 0 0 0 2 4 1 0 0 0 0 2 30 1 0 0 0 0 2 7 1 0 0 0 0 3 12 2 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 28 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 34 1 0 0 0 0 7 16 1 0 0 0 0 7 37 1 0 0 0 0 8 17 2 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 31 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 18 1 0 0 0 0 12 44 1 0 0 0 0 13 35 1 0 0 0 0 13 45 1 0 0 0 0 14 21 1 0 0 0 0 14 23 2 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 27 2 0 0 0 0 19 32 1 0 0 0 0 19 22 1 0 0 0 0 19 25 2 0 0 0 0 20 24 1 0 0 0 0 20 26 2 0 0 0 0 20 33 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 M END > METHYLPREDNISOLONE SUCCINATE > 223 $$$$ -ISIS- 02210509232D 55 58 0 0 0 0 0 0 0 0 0 -4.7204 0.6901 -0.5689 F 0 0 0 0 0 0 0 0 0 -0.4037 1.7582 1.1276 O 0 0 0 0 0 0 0 0 0 -3.8882 -1.7213 2.0044 O 0 0 0 0 0 0 0 0 0 0.7355 1.2583 -1.0824 O 0 0 0 0 0 0 0 0 0 1.2407 -1.2119 1.8275 O 0 0 0 0 0 0 0 0 0 1.3147 -0.4274 4.3101 O 0 0 0 0 0 0 0 0 0 -9.3263 -0.9223 -1.8389 O 0 0 0 0 0 0 0 0 0 -1.6682 -0.2963 0.8852 C 0 0 0 0 0 0 0 0 0 -2.0276 -0.2434 -0.6240 C 0 0 0 0 0 0 0 0 0 -3.2207 -1.1580 -0.8331 C 0 0 0 0 0 0 0 0 0 -4.3995 -0.5663 -0.0441 C 0 0 0 0 0 0 0 0 0 -0.2861 0.3466 0.9391 C 0 0 0 0 0 0 0 0 0 -2.7760 0.4192 1.6344 C 0 0 0 0 0 0 0 0 0 -0.7158 -0.7003 -1.2717 C 0 0 0 0 0 0 0 0 0 -4.0695 -0.4217 1.4385 C 0 0 0 0 0 0 0 0 0 0.3621 0.0408 -0.4342 C 0 0 0 0 0 0 0 0 0 -5.6089 -1.4954 -0.1860 C 0 0 0 0 0 0 0 0 0 -3.5764 -1.2152 -2.3201 C 0 0 0 0 0 0 0 0 0 -1.5813 -1.7524 1.3471 C 0 0 0 0 0 0 0 0 0 -4.7537 -2.1723 -2.5313 C 0 0 0 0 0 0 0 0 0 -5.8962 -1.7207 -1.6409 C 0 0 0 0 0 0 0 0 0 0.5297 -0.2616 2.0506 C 0 0 0 0 0 0 0 0 0 -5.2351 -2.8444 0.4314 C 0 0 0 0 0 0 0 0 0 -6.7713 -0.9676 0.5831 C 0 0 0 0 0 0 0 0 0 -7.0931 -1.5323 -2.1794 C 0 0 0 0 0 0 0 0 0 0.4582 0.3160 3.4407 C 0 0 0 0 0 0 0 0 0 -7.9731 -0.7673 0.0656 C 0 0 0 0 0 0 0 0 0 -8.2182 -1.0630 -1.3561 C 0 0 0 0 0 0 0 0 0 -2.2751 0.7757 -0.9210 H 0 0 0 0 0 0 0 0 0 -2.9902 -2.1550 -0.4578 H 0 0 0 0 0 0 0 0 0 -2.5318 0.4735 2.6953 H 0 0 0 0 0 0 0 0 0 -2.9087 1.4231 1.2311 H 0 0 0 0 0 0 0 0 0 -0.5977 -1.7803 -1.1833 H 0 0 0 0 0 0 0 0 0 -0.6730 -0.3907 -2.3160 H 0 0 0 0 0 0 0 0 0 -4.9012 0.0718 1.9412 H 0 0 0 0 0 0 0 0 0 1.2369 -0.5957 -0.3016 H 0 0 0 0 0 0 0 0 0 -3.8522 -0.2190 -2.6658 H 0 0 0 0 0 0 0 0 0 -2.7148 -1.5695 -2.8859 H 0 0 0 0 0 0 0 0 0 -0.6783 -2.2088 0.9418 H 0 0 0 0 0 0 0 0 0 -1.5484 -1.7867 2.4361 H 0 0 0 0 0 0 0 0 0 -2.4552 -2.2988 0.9925 H 0 0 0 0 0 0 0 0 0 -5.0675 -2.1449 -3.5747 H 0 0 0 0 0 0 0 0 0 -4.4565 -3.1860 -2.2625 H 0 0 0 0 0 0 0 0 0 -5.3336 -2.7877 1.5154 H 0 0 0 0 0 0 0 0 0 -5.9003 -3.6172 0.0460 H 0 0 0 0 0 0 0 0 0 -4.2050 -3.0895 0.1725 H 0 0 0 0 0 0 0 0 0 -6.6241 -0.7345 1.6274 H 0 0 0 0 0 0 0 0 0 0.4956 2.1125 1.1542 H 0 0 0 0 0 0 0 0 0 -3.6815 -1.5922 2.9402 H 0 0 0 0 0 0 0 0 0 1.1325 1.0136 -1.9295 H 0 0 0 0 0 0 0 0 0 -7.2431 -1.7247 -3.2315 H 0 0 0 0 0 0 0 0 0 -0.5674 0.2593 3.8054 H 0 0 0 0 0 0 0 0 0 0.7788 1.3575 3.4183 H 0 0 0 0 0 0 0 0 0 -8.7725 -0.3881 0.6850 H 0 0 0 0 0 0 0 0 0 1.2394 -0.0262 5.1867 H 0 0 0 0 0 0 0 0 0 11 1 1 0 2 0 0 12 2 1 0 2 0 0 2 48 1 0 2 0 0 15 3 1 0 2 0 0 3 49 1 0 2 0 0 16 4 1 0 2 0 0 4 50 1 0 2 0 0 5 22 2 0 2 0 0 6 26 1 0 2 0 0 6 55 1 0 2 0 0 7 28 2 0 2 0 0 8 9 1 0 2 0 0 8 12 1 0 2 0 0 8 13 1 0 2 0 0 8 19 1 0 2 0 0 9 10 1 0 2 0 0 9 14 1 0 2 0 0 9 29 1 0 2 0 0 10 11 1 0 2 0 0 10 18 1 0 2 0 0 10 30 1 0 2 0 0 11 15 1 0 2 0 0 11 17 1 0 2 0 0 12 16 1 0 2 0 0 12 22 1 0 2 0 0 13 15 1 0 2 0 0 13 31 1 0 2 0 0 13 32 1 0 2 0 0 14 16 1 0 2 0 0 14 33 1 0 2 0 0 14 34 1 0 2 0 0 15 35 1 0 2 0 0 16 36 1 0 2 0 0 17 21 1 0 2 0 0 17 23 1 0 2 0 0 17 24 1 0 2 0 0 18 20 1 0 2 0 0 18 37 1 0 2 0 0 18 38 1 0 2 0 0 19 39 1 0 2 0 0 19 40 1 0 2 0 0 19 41 1 0 2 0 0 20 21 1 0 2 0 0 20 42 1 0 2 0 0 20 43 1 0 2 0 0 21 25 2 0 2 0 0 22 26 1 0 2 0 0 23 44 1 0 2 0 0 23 45 1 0 2 0 0 23 46 1 0 2 0 0 24 27 2 0 2 0 0 24 47 1 0 2 0 0 25 28 1 0 2 0 0 25 51 1 0 2 0 0 26 52 1 0 2 0 0 26 53 1 0 2 0 0 27 28 1 0 2 0 0 27 54 1 0 2 0 0 M END > TRIAMCINOLONE > DISCONTINUED > 224 $$$$ -ISIS- 02210509232D 62 66 0 0 0 0 0 0 0 0999 -2.1015 0.9152 -0.0894 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3151 -0.3900 -0.0885 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5630 -2.3180 -1.1628 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4710 -3.5157 -0.8682 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0826 0.0337 -0.6135 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0355 -1.1143 -0.3323 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0424 2.0321 0.1477 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8998 -3.1270 -1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6219 1.1807 -1.4060 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8821 -2.6892 -0.8432 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8251 -1.4864 -1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4011 2.5932 -1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0953 2.8407 -1.0455 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0332 -4.7103 -1.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3369 1.3188 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1747 0.9229 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -3.8204 -1.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -0.7252 -0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 -5.4139 -2.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2408 -5.0238 -2.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4191 -1.8715 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 -1.9865 -2.5182 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9370 1.3657 2.0666 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9959 -5.6811 -3.2807 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1929 -0.9204 1.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9553 -3.1621 0.5033 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3223 -3.8610 0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5447 0.3781 0.6561 C 0 0 0 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2 0 0 0 0 8 21 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 13 1 0 0 0 0 14 19 2 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 23 2 0 0 0 0 16 28 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 24 2 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 31 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 M END > TRIAMCINOLONE ACETONIDE > 225 $$$$ -ISIS- 02210509232D 65 68 0 0 0 0 0 0 0 0999 -0.6665 2.0387 0.4693 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3368 4.1292 0.3717 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2784 0.7376 0.9786 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9416 5.2788 -0.4397 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8504 1.7162 0.3994 C 0 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8.3237 1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2217 3.5987 -2.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7219 3.4464 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 0.6501 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7554 2.1848 1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7178 -0.1041 2.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2101 2.7413 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5531 3.0866 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 1.4341 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7252 4.8784 -0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2146 5.9075 -1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7421 5.9522 -2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9536 4.3930 -2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0298 -2.6386 3.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2893 -4.1016 2.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9595 -3.6608 2.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9099 -0.0822 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2574 1.6574 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2844 0.8364 -0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 1 30 1 0 0 0 0 2 9 1 0 0 0 0 2 4 1 0 0 0 0 2 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7.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3677 6.2445 6.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4757 6.1729 7.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8338 -2.8405 -7.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2579 -2.9558 -7.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0023 -5.1272 -6.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9317 -5.1845 -7.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3551 -6.9466 -7.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4257 -6.8893 -6.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9032 -6.5034 -6.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3992 -8.0681 -6.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3057 -8.1496 -8.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8096 -6.5849 -7.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7622 -6.8120 -9.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 25 1 0 0 0 0 2 24 1 0 0 0 0 2 27 1 0 0 0 0 3 26 1 0 0 0 0 3 29 1 0 0 0 0 4 28 1 0 0 0 0 4 31 1 0 0 0 0 5 30 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 6 36 1 0 0 0 0 7 35 1 0 0 0 0 7 37 1 0 0 0 0 8 34 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 35 2 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 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0 38 86 1 0 0 0 0 39 87 1 0 0 0 0 39 88 1 0 0 0 0 40 41 1 0 0 0 0 40 89 1 0 0 0 0 40 90 1 0 0 0 0 41 91 1 0 0 0 0 41 92 1 0 0 0 0 42 93 1 0 0 0 0 42 94 1 0 0 0 0 42 95 1 0 0 0 0 M END > BENZONATATE > 227 $$$$ -ISIS- 02210509232D 37 39 0 0 0 0 0 0 0 0 0 1.3322 1.2812 -1.2881 O 0 0 0 0 0 0 0 0 0 2.1844 -0.7185 -2.0785 O 0 0 0 0 0 0 0 0 0 -0.3344 -0.6389 1.7984 O 0 0 0 0 0 0 0 0 0 1.1129 -2.2273 -0.0210 C 0 0 0 0 0 0 0 0 0 1.5335 -2.7796 -1.3844 C 0 0 0 0 0 0 0 0 0 0.9220 -0.7357 -0.1204 C 0 0 0 0 0 0 0 0 0 2.1833 -2.5301 0.9956 C 0 0 0 0 0 0 0 0 0 0.1728 -0.0492 0.8582 C 0 0 0 0 0 0 0 0 0 1.4707 -0.0436 -1.1527 C 0 0 0 0 0 0 0 0 0 1.5261 -4.3089 -1.3395 C 0 0 0 0 0 0 0 0 0 0.0265 1.4121 0.6989 C 0 0 0 0 0 0 0 0 0 1.8928 -3.3234 2.0898 C 0 0 0 0 0 0 0 0 0 3.4572 -2.0193 0.8310 C 0 0 0 0 0 0 0 0 0 0.6350 2.0275 -0.4058 C 0 0 0 0 0 0 0 0 0 -0.6951 2.1729 1.6159 C 0 0 0 0 0 0 0 0 0 2.8746 -3.6012 3.0223 C 0 0 0 0 0 0 0 0 0 4.4391 -2.2970 1.7636 C 0 0 0 0 0 0 0 0 0 0.5103 3.4005 -0.5744 C 0 0 0 0 0 0 0 0 0 4.1472 -3.0860 2.8605 C 0 0 0 0 0 0 0 0 0 -0.8070 3.5344 1.4313 C 0 0 0 0 0 0 0 0 0 -0.2065 4.1436 0.3399 C 0 0 0 0 0 0 0 0 0 0.1770 -2.6936 0.2869 H 0 0 0 0 0 0 0 0 0 0.8352 -2.4351 -2.1472 H 0 0 0 0 0 0 0 0 0 2.5368 -2.4280 -1.6250 H 0 0 0 0 0 0 0 0 0 1.8258 -4.7024 -2.3109 H 0 0 0 0 0 0 0 0 0 2.2244 -4.6534 -0.5768 H 0 0 0 0 0 0 0 0 0 0.5228 -4.6605 -1.0990 H 0 0 0 0 0 0 0 0 0 0.8986 -3.7260 2.2162 H 0 0 0 0 0 0 0 0 0 3.6854 -1.4034 -0.0263 H 0 0 0 0 0 0 0 0 0 -1.1638 1.6993 2.4659 H 0 0 0 0 0 0 0 0 0 2.6475 -4.2204 3.8775 H 0 0 0 0 0 0 0 0 0 5.4344 -1.8982 1.6348 H 0 0 0 0 0 0 0 0 0 0.9744 3.8857 -1.4204 H 0 0 0 0 0 0 0 0 0 4.9142 -3.3027 3.5892 H 0 0 0 0 0 0 0 0 0 -1.3656 4.1289 2.1390 H 0 0 0 0 0 0 0 0 0 -0.3009 5.2110 0.2048 H 0 0 0 0 0 0 0 0 0 2.4909 -0.0674 -2.7244 H 0 0 0 0 0 0 0 0 0 1 9 1 0 2 0 0 1 14 1 0 2 0 0 2 9 1 0 2 0 0 2 37 1 0 2 0 0 3 8 2 0 2 0 0 4 5 1 0 2 0 0 4 6 1 0 2 0 0 4 7 1 0 2 0 0 4 22 1 0 2 0 0 5 10 1 0 2 0 0 5 23 1 0 2 0 0 5 24 1 0 2 0 0 6 8 1 0 2 0 0 6 9 2 0 2 0 0 7 12 2 0 2 0 0 7 13 1 0 2 0 0 8 11 1 0 2 0 0 10 25 1 0 2 0 0 10 26 1 0 2 0 0 10 27 1 0 2 0 0 11 14 1 0 2 0 0 11 15 2 0 2 0 0 12 16 1 0 2 0 0 12 28 1 0 2 0 0 13 17 2 0 2 0 0 13 29 1 0 2 0 0 14 18 2 0 2 0 0 15 20 1 0 2 0 0 15 30 1 0 2 0 0 16 19 2 0 2 0 0 16 31 1 0 2 0 0 17 19 1 0 2 0 0 17 32 1 0 2 0 0 18 21 1 0 2 0 0 18 33 1 0 2 0 0 19 34 1 0 2 0 0 20 21 2 0 2 0 0 20 35 1 0 2 0 0 21 36 1 0 2 0 0 M END > PHENPROCOUMON > DISCONTINUED > 228 $$$$ -ISIS- 02210509232D 45 48 0 0 0 0 0 0 0 0 0 -0.0621 1.5186 0.9308 O 0 0 0 0 0 0 0 0 0 -1.5579 -5.1043 1.5578 N 0 0 0 0 0 0 0 0 0 -2.5800 -2.6176 0.4851 C 0 0 0 0 0 0 0 0 0 -2.4833 -3.8789 -0.3780 C 0 0 0 0 0 0 0 0 0 -1.3385 -4.7283 0.1708 C 0 0 0 0 0 0 0 0 0 -2.8587 -3.0554 1.9304 C 0 0 0 0 0 0 0 0 0 -3.6924 -1.7130 -0.0257 C 0 0 0 0 0 0 0 0 0 -2.1901 -3.4780 -1.8246 C 0 0 0 0 0 0 0 0 0 -1.2574 -1.8939 0.4681 C 0 0 0 0 0 0 0 0 0 -0.0100 -4.0336 -0.0564 C 0 0 0 0 0 0 0 0 0 -1.6659 -3.9044 2.3881 C 0 0 0 0 0 0 0 0 0 -3.4071 -1.3203 -1.4779 C 0 0 0 0 0 0 0 0 0 -3.3176 -2.5807 -2.3403 C 0 0 0 0 0 0 0 0 0 -0.0740 -2.5584 0.2328 C 0 0 0 0 0 0 0 0 0 -1.2542 -0.5272 0.6984 C 0 0 0 0 0 0 0 0 0 -2.8642 -5.7742 1.6121 C 0 0 0 0 0 0 0 0 0 1.1228 -1.8506 0.2499 C 0 0 0 0 0 0 0 0 0 -0.0621 0.1782 0.7068 C 0 0 0 0 0 0 0 0 0 1.1320 -0.4927 0.4845 C 0 0 0 0 0 0 0 0 0 1.3003 1.9463 0.8771 C 0 0 0 0 0 0 0 0 0 -3.4173 -4.4378 -0.3189 H 0 0 0 0 0 0 0 0 0 -1.3142 -5.6489 -0.4124 H 0 0 0 0 0 0 0 0 0 -2.9575 -2.1790 2.5708 H 0 0 0 0 0 0 0 0 0 -3.7724 -3.6486 1.9685 H 0 0 0 0 0 0 0 0 0 -4.6439 -2.2422 0.0272 H 0 0 0 0 0 0 0 0 0 -3.7419 -0.8151 0.5903 H 0 0 0 0 0 0 0 0 0 -1.2454 -2.9359 -1.8675 H 0 0 0 0 0 0 0 0 0 -2.1251 -4.3725 -2.4439 H 0 0 0 0 0 0 0 0 0 0.7405 -4.4876 0.5907 H 0 0 0 0 0 0 0 0 0 0.2896 -4.1766 -1.0947 H 0 0 0 0 0 0 0 0 0 -1.8077 -4.1961 3.4287 H 0 0 0 0 0 0 0 0 0 -0.7504 -3.3196 2.2995 H 0 0 0 0 0 0 0 0 0 -4.2117 -0.6842 -1.8469 H 0 0 0 0 0 0 0 0 0 -2.4631 -0.7777 -1.5286 H 0 0 0 0 0 0 0 0 0 -3.1137 -2.2996 -3.3735 H 0 0 0 0 0 0 0 0 0 -4.2627 -3.1215 -2.2917 H 0 0 0 0 0 0 0 0 0 -2.1859 -0.0096 0.8726 H 0 0 0 0 0 0 0 0 0 -2.8195 -6.7040 1.0450 H 0 0 0 0 0 0 0 0 0 -3.1175 -5.9930 2.6494 H 0 0 0 0 0 0 0 0 0 -3.6248 -5.1225 1.1820 H 0 0 0 0 0 0 0 0 0 2.0539 -2.3701 0.0780 H 0 0 0 0 0 0 0 0 0 2.0667 0.0482 0.4956 H 0 0 0 0 0 0 0 0 0 1.8750 1.4260 1.6434 H 0 0 0 0 0 0 0 0 0 1.7143 1.7182 -0.1051 H 0 0 0 0 0 0 0 0 0 1.3509 3.0210 1.0521 H 0 0 0 0 0 0 0 0 0 1 18 1 0 2 0 0 1 20 1 0 2 0 0 2 5 1 0 2 0 0 2 11 1 0 2 0 0 2 16 1 0 2 0 0 3 4 1 0 2 0 0 3 6 1 0 2 0 0 3 7 1 0 2 0 0 3 9 1 0 2 0 0 4 5 1 0 2 0 0 4 8 1 0 2 0 0 4 21 1 0 2 0 0 5 10 1 0 2 0 0 5 22 1 0 2 0 0 6 11 1 0 2 0 0 6 23 1 0 2 0 0 6 24 1 0 2 0 0 7 12 1 0 2 0 0 7 25 1 0 2 0 0 7 26 1 0 2 0 0 8 13 1 0 2 0 0 8 27 1 0 2 0 0 8 28 1 0 2 0 0 9 14 2 0 2 0 0 9 15 1 0 2 0 0 10 14 1 0 2 0 0 10 29 1 0 2 0 0 10 30 1 0 2 0 0 11 31 1 0 2 0 0 11 32 1 0 2 0 0 12 13 1 0 2 0 0 12 33 1 0 2 0 0 12 34 1 0 2 0 0 13 35 1 0 2 0 0 13 36 1 0 2 0 0 14 17 1 0 2 0 0 15 18 2 0 2 0 0 15 37 1 0 2 0 0 16 38 1 0 2 0 0 16 39 1 0 2 0 0 16 40 1 0 2 0 0 17 19 2 0 2 0 0 17 41 1 0 2 0 0 18 19 1 0 2 0 0 19 42 1 0 2 0 0 20 43 1 0 2 0 0 20 44 1 0 2 0 0 20 45 1 0 2 0 0 M END > DEXTROMETHORPHAN > 229 $$$$ -ISIS- 02210509232D 29 30 0 0 0 0 0 0 0 0 0 1.9759 1.5829 -6.5187 Cl 0 0 0 0 0 0 0 0 0 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 1.2073 2.1378 0.0020 O 0 0 0 0 0 0 0 0 0 -1.9061 5.1668 -0.0033 O 0 0 0 0 0 0 0 0 0 -1.4435 3.3907 -1.1293 N 0 0 0 0 0 0 0 0 0 -1.0622 2.0048 -1.3525 C 0 0 0 0 0 0 0 0 0 -1.0377 1.9910 1.4005 C 0 0 0 0 0 0 0 0 0 -1.0802 3.5185 1.3722 C 0 0 0 0 0 0 0 0 0 -0.3001 1.8989 -2.6483 C 0 0 0 0 0 0 0 0 0 -1.4880 4.0288 0.0298 C 0 0 0 0 0 0 0 0 0 -1.8194 4.1628 -2.3162 C 0 0 0 0 0 0 0 0 0 -0.7305 1.0305 -3.6340 C 0 0 0 0 0 0 0 0 0 0.8259 2.6743 -2.8530 C 0 0 0 0 0 0 0 0 0 -0.0320 0.9329 -4.8226 C 0 0 0 0 0 0 0 0 0 1.5248 2.5783 -4.0415 C 0 0 0 0 0 0 0 0 0 1.0980 1.7048 -5.0260 C 0 0 0 0 0 0 0 0 0 -1.9592 1.3884 -1.4119 H 0 0 0 0 0 0 0 0 0 -2.0482 1.5946 1.3014 H 0 0 0 0 0 0 0 0 0 -0.5994 1.6541 2.3399 H 0 0 0 0 0 0 0 0 0 -1.7933 3.8690 2.1184 H 0 0 0 0 0 0 0 0 0 -0.0914 3.9071 1.6158 H 0 0 0 0 0 0 0 0 0 -2.8913 4.0654 -2.4886 H 0 0 0 0 0 0 0 0 0 -1.5704 5.2125 -2.1608 H 0 0 0 0 0 0 0 0 0 -1.2763 3.7850 -3.1825 H 0 0 0 0 0 0 0 0 0 -1.6126 0.4279 -3.4752 H 0 0 0 0 0 0 0 0 0 1.1594 3.3556 -2.0841 H 0 0 0 0 0 0 0 0 0 -0.3680 0.2539 -5.5924 H 0 0 0 0 0 0 0 0 0 2.4045 3.1841 -4.2013 H 0 0 0 0 0 0 0 0 0 1 17 1 0 2 0 0 2 3 2 0 2 0 0 2 4 2 0 2 0 0 7 2 1 0 2 0 0 2 8 1 0 2 0 0 5 11 2 0 2 0 0 6 7 1 0 2 0 0 6 11 1 0 2 0 0 6 12 1 0 2 0 0 7 10 1 0 2 0 0 7 18 1 0 2 0 0 8 9 1 0 2 0 0 8 19 1 0 2 0 0 8 20 1 0 2 0 0 9 11 1 0 2 0 0 9 21 1 0 2 0 0 9 22 1 0 2 0 0 10 13 2 0 2 0 0 10 14 1 0 2 0 0 12 23 1 0 2 0 0 12 24 1 0 2 0 0 12 25 1 0 2 0 0 13 15 1 0 2 0 0 13 26 1 0 2 0 0 14 16 2 0 2 0 0 14 27 1 0 2 0 0 15 17 2 0 2 0 0 15 28 1 0 2 0 0 16 17 1 0 2 0 0 16 29 1 0 2 0 0 M END > CHLORMEZANONE > DISCONTINUED > 230 $$$$ edesign 23 24 0 0 0 0 0 0 0 0 0 0.2267 -0.1675 -0.0062 O 0 0 0 0 0 0 0 0 0 6.2512 1.6310 -0.2656 O 0 0 0 0 0 0 0 0 0 2.1676 -1.2916 -0.0319 O 0 0 0 0 0 0 0 0 0 9.8741 2.1365 -0.5713 O 0 5 0 0 0 0 0 0 0 8.7585 0.1554 -0.3862 O 0 0 0 0 0 0 0 0 0 2.1695 0.9542 -0.0144 N 0 0 0 0 0 0 0 0 0 3.4450 1.1467 -0.0243 N 0 0 0 0 0 0 0 0 0 8.7442 1.4708 -0.4505 N 0 3 0 0 0 0 0 0 0 1.1451 2.0097 0.0022 C 0 0 0 0 0 0 0 0 0 -0.1841 1.2303 0.0078 C 0 0 0 0 0 0 0 0 0 1.5615 -0.2399 -0.0182 C 0 0 0 0 0 0 0 0 0 5.2948 2.5883 -0.2389 C 0 0 0 0 0 0 0 0 0 3.9337 2.3892 -0.1234 C 0 0 0 0 0 0 0 0 0 5.9879 3.8867 -0.3566 C 0 0 0 0 0 0 0 0 0 7.4514 2.2046 -0.3868 C 0 0 0 0 0 0 0 0 0 7.3163 3.5942 -0.4449 C 0 0 0 0 0 0 0 0 0 1.2363 2.6177 0.9023 H 0 0 0 0 0 0 0 0 0 1.2210 2.6311 -0.8901 H 0 0 0 0 0 0 0 0 0 -0.7688 1.4657 -0.8815 H 0 0 0 0 0 0 0 0 0 -0.7535 1.4523 0.9104 H 0 0 0 0 0 0 0 0 0 3.2631 3.2356 -0.1130 H 0 0 0 0 0 0 0 0 0 5.5351 4.8672 -0.3703 H 0 0 0 0 0 0 0 0 0 8.1204 4.3085 -0.5427 H 0 0 0 0 0 0 0 0 0 1 10 1 0 2 0 0 1 11 1 0 2 0 0 2 12 1 0 2 0 0 2 15 1 0 2 0 0 3 11 2 0 2 0 0 4 8 1 0 2 0 0 5 8 2 0 2 0 0 6 7 1 0 2 0 0 6 9 1 0 2 0 0 6 11 1 0 2 0 0 7 13 2 0 2 0 0 8 15 1 0 2 0 0 9 10 1 0 2 0 0 9 17 1 0 2 0 0 9 18 1 0 2 0 0 10 19 1 0 2 0 0 10 20 1 0 2 0 0 12 13 1 0 2 0 0 12 14 2 0 2 0 0 13 21 1 0 2 0 0 14 16 1 0 2 0 0 14 22 1 0 2 0 0 15 16 2 0 2 0 0 16 23 1 0 2 0 0 M END > FURAZOLIDONE > DISCONTINUED > 231 $$$$ edesign 15 16 0 0 0 0 0 0 0 0999 V2000 1.0629 -4.3850 -0.0322 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 1.3516 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5665 2.9825 0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1008 0.7684 -0.0139 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3392 -0.3999 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6640 -1.7474 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 -0.9628 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -2.6966 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2453 1.8097 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 -2.3039 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0693 0.8218 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6993 -2.0548 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0360 -0.6613 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4501 -3.0497 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 11 15 1 0 0 0 0 M END > CHLORZOXAZONE > 232 $$$$ -ISIS- 02210509232D 43 45 0 0 0 0 0 0 0 0999 -0.0169 1.3972 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1170 0.1997 1.7295 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7628 1.4061 1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 2.1111 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2726 1.6604 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9559 -0.6939 0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2945 2.1141 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7324 2.3559 1.4656 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1237 2.9924 1.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5944 3.1146 2.8637 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 3.2646 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9238 -0.7087 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9823 -2.0791 0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 2.3622 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7364 3.2942 2.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8075 3.9422 2.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0124 1.7717 3.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5059 3.9616 -0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8943 -2.0924 -0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0564 -2.7751 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5808 3.5116 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1782 3.0708 -0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0493 1.5186 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0746 3.9814 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8146 2.3662 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4724 3.6194 -1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6681 -0.1786 -1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7247 -2.6148 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 2.0129 1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0484 3.4664 3.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 2.8407 2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 4.2439 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5589 3.4573 2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1968 4.0624 3.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5671 4.9207 2.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3719 1.8106 4.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8117 1.4175 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1639 1.0903 3.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5991 4.8606 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6170 -2.6405 -1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0770 -3.8548 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5121 4.0582 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 9 1 0 0 0 0 4 7 2 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 15 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 12 27 1 0 0 0 0 13 20 2 0 0 0 0 13 28 1 0 0 0 0 14 21 2 0 0 0 0 14 29 1 0 0 0 0 15 22 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > TRIMEPRAZINE > DISCONTINUED > 233 $$$$ -ISIS- 02210509232D 8 7 0 0 0 0 0 0 0 0 0 0.2178 1.2369 2.8613 Br 0 0 0 0 0 0 0 0 0 -0.7575 3.6910 1.2784 Cl 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 F 0 0 0 0 0 0 0 0 0 1.2956 1.8790 -0.0002 F 0 0 0 0 0 0 0 0 0 -0.6935 1.8582 -1.1237 F 0 0 0 0 0 0 0 0 0 -0.0169 1.3948 0.0097 C 0 0 0 0 0 0 0 0 0 -0.7330 1.8882 1.2685 C 0 0 0 0 0 0 0 0 0 -1.7556 1.5109 1.2763 H 0 0 0 0 0 0 0 0 0 7 1 1 0 2 0 0 7 2 1 0 2 0 0 3 6 1 0 2 0 0 4 6 1 0 2 0 0 5 6 1 0 2 0 0 6 7 1 0 2 0 0 7 8 1 0 2 0 0 M END > HALOTHANE > DISCONTINUED > 234 $$$$ edesign 22 22 0 0 0 0 0 0 0 0999 V2000 -0.5696 4.4351 0.6406 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 5.2454 3.1777 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7453 0.0157 4.5099 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.2549 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8149 -1.1746 3.7369 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8331 0.6101 5.2046 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 1.8620 -1.3139 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5774 -0.2571 5.6518 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 1.8752 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1363 1.2592 3.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4148 0.9005 2.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1757 3.2104 1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 2.5932 3.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8982 3.5699 2.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2246 -0.1418 2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9437 2.8728 4.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7685 2.2921 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5667 1.6926 -2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1869 -1.1401 5.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2838 0.4662 6.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 16 1 0 0 0 0 3 5 2 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 7 2 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 M END > DICHLORPHENAMIDE > DISCONTINUED > 235 $$$$ -ISIS- 02210509232D 29 30 0 0 0 0 0 0 0 0 0 0.8857 -0.3611 -6.5202 Cl 0 0 0 0 0 0 0 0 0 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 1.2073 2.1378 0.0020 O 0 0 0 0 0 0 0 0 0 -4.2023 1.0762 0.0004 O 0 0 0 0 0 0 0 0 0 -2.4441 1.6083 -1.1311 N 0 0 0 0 0 0 0 0 0 -1.0622 2.0048 -1.3525 C 0 0 0 0 0 0 0 0 0 -1.0377 1.9910 1.4005 C 0 0 0 0 0 0 0 0 0 -2.3638 1.2318 1.3745 C 0 0 0 0 0 0 0 0 0 -0.5737 1.4114 -2.6488 C 0 0 0 0 0 0 0 0 0 -3.0130 1.3121 0.0325 C 0 0 0 0 0 0 0 0 0 -3.2980 1.5290 -2.3190 C 0 0 0 0 0 0 0 0 0 -0.0557 2.2326 -3.6328 C 0 0 0 0 0 0 0 0 0 -0.6386 0.0454 -2.8511 C 0 0 0 0 0 0 0 0 0 0.3924 1.6890 -4.8218 C 0 0 0 0 0 0 0 0 0 -0.1899 -0.4995 -4.0394 C 0 0 0 0 0 0 0 0 0 0.3229 0.3225 -5.0270 C 0 0 0 0 0 0 0 0 0 -1.0030 3.0917 -1.4101 H 0 0 0 0 0 0 0 0 0 -0.5211 1.7938 2.3398 H 0 0 0 0 0 0 0 0 0 -1.2256 3.0600 1.2999 H 0 0 0 0 0 0 0 0 0 -2.1804 0.1856 1.6196 H 0 0 0 0 0 0 0 0 0 -3.0338 1.6591 2.1206 H 0 0 0 0 0 0 0 0 0 -3.2467 0.5236 -2.7369 H 0 0 0 0 0 0 0 0 0 -4.3277 1.7552 -2.0420 H 0 0 0 0 0 0 0 0 0 -2.9549 2.2491 -3.0618 H 0 0 0 0 0 0 0 0 0 -0.0015 3.2993 -3.4725 H 0 0 0 0 0 0 0 0 0 -1.0396 -0.5961 -2.0804 H 0 0 0 0 0 0 0 0 0 0.7965 2.3307 -5.5908 H 0 0 0 0 0 0 0 0 0 -0.2407 -1.5667 -4.1974 H 0 0 0 0 0 0 0 0 0 1 17 1 0 2 0 0 2 3 2 0 2 0 0 2 4 2 0 2 0 0 7 2 1 0 2 0 0 2 8 1 0 2 0 0 5 11 2 0 2 0 0 6 7 1 0 2 0 0 6 11 1 0 2 0 0 6 12 1 0 2 0 0 7 10 1 0 2 0 0 7 18 1 0 2 0 0 8 9 1 0 2 0 0 8 19 1 0 2 0 0 8 20 1 0 2 0 0 9 11 1 0 2 0 0 9 21 1 0 2 0 0 9 22 1 0 2 0 0 10 13 2 0 2 0 0 10 14 1 0 2 0 0 12 23 1 0 2 0 0 12 24 1 0 2 0 0 12 25 1 0 2 0 0 13 15 1 0 2 0 0 13 26 1 0 2 0 0 14 16 2 0 2 0 0 14 27 1 0 2 0 0 15 17 2 0 2 0 0 15 28 1 0 2 0 0 16 17 1 0 2 0 0 16 29 1 0 2 0 0 M END > CHLORMEZANONE > DISCONTINUED > 236 $$$$ -ISIS- 02210509232D 52 55 0 0 0 0 0 0 0 0999 -0.0168 1.3905 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1422 2.1588 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5027 0.1895 -1.2426 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1106 5.5000 1.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 1.7286 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 0.0004 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0882 -0.6708 -0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 3.3840 0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 4.1735 0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6529 3.0188 2.8522 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9432 2.6552 4.5955 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 2.5305 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4031 3.7465 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3686 5.3174 2.9742 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0548 6.3800 1.0719 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8280 6.0341 1.4471 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 2.0733 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4498 3.9831 4.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7794 1.7609 4.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8167 3.9131 2.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1463 1.6908 3.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8161 2.1919 1.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1698 2.9049 1.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0946 -0.7207 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0611 -2.0594 -0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4263 2.7691 5.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1117 -2.0994 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 -2.7679 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1287 3.7202 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4282 2.2006 -0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2836 4.3636 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 3.0690 -0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0295 1.5010 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2806 4.6886 4.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7042 4.3166 4.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0483 2.1423 5.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0965 0.7636 4.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4995 4.9104 2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5478 3.5317 2.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8919 1.3574 2.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3155 0.9854 3.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9267 1.1962 1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0996 2.7642 2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8863 2.3326 0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0592 3.9006 1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9382 -0.2008 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9013 -2.5860 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6368 3.1824 6.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2949 3.4270 6.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7055 1.7825 6.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 -2.6543 0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0481 -3.8453 -0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 3 7 1 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 2 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 10 23 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 19 1 0 0 0 0 11 26 1 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 17 22 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 27 2 0 0 0 0 24 46 1 0 0 0 0 25 28 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > TRIFLUOPERAZINE > 237 $$$$ edesign 49 52 0 0 0 0 0 0 0 0999 V2000 0.2287 0.4722 -0.1558 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6465 2.6521 3.7757 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7149 1.3361 -0.6384 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5673 -0.9059 -0.2298 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4145 1.6588 2.7128 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7289 1.2710 1.4133 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6347 2.2018 1.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 1.3648 1.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1924 2.2195 2.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7315 1.5546 0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7456 1.4645 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 1.4821 3.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9336 0.6622 1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8508 0.2462 4.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9224 -0.4908 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5203 2.5437 4.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1433 1.2127 1.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2476 0.7604 -1.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6867 0.0750 5.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1132 -1.0894 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3571 2.3660 5.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3307 0.6093 1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9375 1.1326 5.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3159 -0.5419 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 -0.0781 -2.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0777 1.8217 -2.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1695 0.1481 -4.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 2.0478 -3.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9953 1.2125 -4.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4428 3.2168 1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 0.3237 1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 1.7385 2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4589 1.0908 -0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5093 2.5056 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6551 -0.5803 3.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9834 -0.9191 -0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0676 3.5074 4.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1555 2.1120 2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1447 -0.8860 5.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1052 -1.9862 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5588 3.1914 6.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2717 1.0372 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5915 0.9962 6.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2458 -1.0118 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8495 -0.9097 -2.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4346 2.4740 -1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1841 -0.5066 -4.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1003 2.8768 -3.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2870 1.3893 -5.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 11 1 0 0 0 0 1 18 1 0 0 0 0 2 9 2 0 0 0 0 3 10 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 15 20 1 0 0 0 0 15 36 1 0 0 0 0 16 21 2 0 0 0 0 16 37 1 0 0 0 0 17 22 2 0 0 0 0 17 38 1 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 23 2 0 0 0 0 19 39 1 0 0 0 0 20 24 2 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > SULFINPYRAZONE > DISCONTINUED > 238 $$$$ -ISIS- 02210509232D 37 37 0 0 0 0 0 0 0 0 0 -1.0258 -0.6468 0.0088 O 0 0 0 0 0 0 0 0 0 3.6938 -0.2225 -0.0358 O 0 0 0 0 0 0 0 0 0 1.0003 3.2794 0.0102 O 0 0 0 0 0 0 0 0 0 -0.0162 1.3457 0.0094 N 0 0 0 0 0 0 0 0 0 2.3452 1.5580 -0.0124 N 0 0 0 0 0 0 0 0 0 1.3567 -0.6868 -0.0146 C 0 0 0 0 0 0 0 0 0 1.4492 -1.5911 1.2161 C 0 0 0 0 0 0 0 0 0 1.4275 -1.5737 -1.2594 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 2.5678 0.2266 -0.0218 C 0 0 0 0 0 0 0 0 0 1.3814 -0.7364 2.4832 C 0 0 0 0 0 0 0 0 0 1.1090 2.0694 0.0026 C 0 0 0 0 0 0 0 0 0 1.3391 -0.7143 -2.4942 C 0 0 0 0 0 0 0 0 0 0.3294 -2.5465 1.2082 C 0 0 0 0 0 0 0 0 0 -1.3069 2.0388 0.0193 C 0 0 0 0 0 0 0 0 0 2.2715 -0.7876 -3.4113 C 0 0 0 0 0 0 0 0 0 -0.5637 -3.3085 1.2020 C 0 0 0 0 0 0 0 0 0 -1.6835 -4.2639 1.1942 C 0 0 0 0 0 0 0 0 0 -1.5910 -5.1682 2.4249 C 0 0 0 0 0 0 0 0 0 2.3925 -2.1368 1.1959 H 0 0 0 0 0 0 0 0 0 2.3710 -2.1195 -1.2634 H 0 0 0 0 0 0 0 0 0 0.5984 -2.2813 -1.2490 H 0 0 0 0 0 0 0 0 0 2.2106 -0.0289 2.4890 H 0 0 0 0 0 0 0 0 0 0.4381 -0.1906 2.5034 H 0 0 0 0 0 0 0 0 0 1.4473 -1.3806 3.3600 H 0 0 0 0 0 0 0 0 0 3.1042 2.1620 -0.0164 H 0 0 0 0 0 0 0 0 0 0.5069 -0.0380 -2.6229 H 0 0 0 0 0 0 0 0 0 -1.6221 2.2051 1.0493 H 0 0 0 0 0 0 0 0 0 -1.2083 2.9976 -0.4898 H 0 0 0 0 0 0 0 0 0 -2.0504 1.4295 -0.4944 H 0 0 0 0 0 0 0 0 0 2.2081 -0.1718 -4.2963 H 0 0 0 0 0 0 0 0 0 3.1037 -1.4639 -3.2826 H 0 0 0 0 0 0 0 0 0 -2.6269 -3.7182 1.2143 H 0 0 0 0 0 0 0 0 0 -1.6353 -4.8728 0.2914 H 0 0 0 0 0 0 0 0 0 -2.4202 -5.8756 2.4191 H 0 0 0 0 0 0 0 0 0 -0.6477 -5.7139 2.4047 H 0 0 0 0 0 0 0 0 0 -1.6393 -4.5592 3.3276 H 0 0 0 0 0 0 0 0 0 1 9 2 0 2 0 0 2 10 2 0 2 0 0 3 12 2 0 2 0 0 4 9 1 0 2 0 0 4 12 1 0 2 0 0 4 15 1 0 2 0 0 5 10 1 0 2 0 0 5 12 1 0 2 0 0 5 26 1 0 2 0 0 6 7 1 0 2 0 0 6 8 1 0 2 0 0 6 9 1 0 2 0 0 6 10 1 0 2 0 0 7 11 1 0 2 0 0 7 14 1 0 2 0 0 7 20 1 0 2 0 0 8 13 1 0 2 0 0 8 21 1 0 2 0 0 8 22 1 0 2 0 0 11 23 1 0 2 0 0 11 24 1 0 2 0 0 11 25 1 0 2 0 0 13 16 2 0 2 0 0 13 27 1 0 2 0 0 14 17 3 0 2 0 0 15 28 1 0 2 0 0 15 29 1 0 2 0 0 15 30 1 0 2 0 0 16 31 1 0 2 0 0 16 32 1 0 2 0 0 17 18 1 0 2 0 0 18 19 1 0 2 0 0 18 33 1 0 2 0 0 18 34 1 0 2 0 0 19 35 1 0 2 0 0 19 36 1 0 2 0 0 19 37 1 0 2 0 0 M END > METHOHEXITAL > 239 $$$$ -ISIS- 02210509232D 53 55 0 0 0 0 0 0 0 0999 -0.4367 1.2050 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9615 5.8338 0.0429 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5437 -0.1602 0.0508 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3192 4.3704 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6927 1.8066 -0.0482 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3509 3.4415 0.0437 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6956 2.0315 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4775 4.0332 0.1493 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0591 6.6370 0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 6.2790 -1.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7366 6.0440 0.7483 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6369 -0.9690 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9767 1.1197 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8100 -0.8030 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 -0.3159 0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8174 7.3069 1.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3060 6.7084 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4662 7.7726 -1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6578 5.4877 -2.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3129 7.4452 0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8242 8.0436 2.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4917 5.9329 -3.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3001 8.2178 -2.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1626 7.4265 -3.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0729 8.1101 1.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3278 1.7888 -0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2326 1.8137 1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7218 6.0958 -1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8842 5.7513 1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5085 -1.9864 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7785 -0.9812 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3118 1.1012 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7087 1.6556 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5565 -0.0390 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1527 -1.4205 -0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6629 -1.4277 1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 -0.3069 1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7536 -0.8749 0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 7.2544 2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4935 6.1890 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2766 8.3363 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5397 7.9558 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2687 5.6710 -1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8923 4.4237 -2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2868 7.5016 0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6354 8.5669 3.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3187 5.3692 -3.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4182 5.7497 -4.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2266 8.0345 -3.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0656 9.2818 -2.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7639 7.6097 -3.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0442 7.7437 -4.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8596 8.6856 2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 9 16 1 0 0 0 0 9 17 2 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 21 2 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 18 23 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 25 2 0 0 0 0 20 45 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 M END > OXYPHENCYCLIMINE > DISCONTINUED > 240 $$$$ edesign 26 26 0 0 0 0 0 0 0 0999 V2000 -0.0178 1.4648 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 -0.5109 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 -0.4975 -1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0367 -0.0249 2.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9646 -0.7888 3.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3949 1.1821 3.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6117 -0.3430 4.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2521 1.6279 4.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2571 0.8665 4.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 -1.6008 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7647 -0.1336 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 -0.1726 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4185 -1.6235 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9435 -0.1821 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 -0.1202 -1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7330 -1.5874 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 -0.1364 -2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9445 1.7678 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4199 1.7541 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2417 -1.7337 2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 1.7766 2.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3945 -0.9394 4.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0279 2.5708 4.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7629 1.2150 5.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 10 2 0 0 0 0 8 23 1 0 0 0 0 9 11 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 M END > PHENTERMINE > 241 $$$$ edesign 30 30 0 0 0 0 0 0 0 0999 V2000 -3.2858 3.0461 5.0979 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.2549 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 4.0147 -0.8018 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 1.8620 -1.3139 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8735 3.5279 -2.6331 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1369 4.9448 -2.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 1.8752 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9738 5.0804 -4.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 3.1655 -1.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8325 0.9838 2.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 3.1241 2.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2489 6.5602 -4.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5541 1.3428 3.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4787 3.4839 3.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3797 2.5945 3.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6817 5.3751 -2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1917 5.4723 -3.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4290 4.6502 -5.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9190 4.5529 -4.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 1.1845 -1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2203 2.8504 -3.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9685 0.0067 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 3.8186 1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3037 7.0877 -4.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8452 6.6568 -5.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7937 6.9904 -3.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2543 0.6465 3.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3392 4.4596 3.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 5 11 2 0 0 0 0 6 11 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 0 0 0 0 13 16 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 17 2 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 M END > CHLORPROPAMIDE > 242 $$$$ -ISIS- 02210509232D 57 60 0 0 0 0 0 0 0 0 0 -4.7204 0.6895 -0.5693 F 0 0 0 0 0 0 0 0 0 -0.4041 1.7581 1.1277 O 0 0 0 0 0 0 0 0 0 -3.8881 -1.7220 2.0040 O 0 0 0 0 0 0 0 0 0 1.2407 -1.2119 1.8275 O 0 0 0 0 0 0 0 0 0 1.3146 -0.4274 4.3101 O 0 0 0 0 0 0 0 0 0 -9.3257 -0.9224 -1.8400 O 0 0 0 0 0 0 0 0 0 -1.6682 -0.2966 0.8851 C 0 0 0 0 0 0 0 0 0 -2.0275 -0.2436 -0.6242 C 0 0 0 0 0 0 0 0 0 -3.2204 -1.1584 -0.8335 C 0 0 0 0 0 0 0 0 0 -4.3994 -0.5670 -0.0445 C 0 0 0 0 0 0 0 0 0 -0.2862 0.3465 0.9390 C 0 0 0 0 0 0 0 0 0 -0.7156 -0.7003 -1.2718 C 0 0 0 0 0 0 0 0 0 -2.7762 0.4187 1.6342 C 0 0 0 0 0 0 0 0 0 0.3621 0.0409 -0.4342 C 0 0 0 0 0 0 0 0 0 -4.0695 -0.4225 1.4381 C 0 0 0 0 0 0 0 0 0 -5.6086 -1.4962 -0.1866 C 0 0 0 0 0 0 0 0 0 -3.5760 -1.2156 -2.3205 C 0 0 0 0 0 0 0 0 0 -1.5811 -1.7527 1.3468 C 0 0 0 0 0 0 0 0 0 -4.7531 -2.1729 -2.5318 C 0 0 0 0 0 0 0 0 0 -5.8957 -1.7215 -1.6415 C 0 0 0 0 0 0 0 0 0 0.5296 -0.2616 2.0506 C 0 0 0 0 0 0 0 0 0 0.7618 1.3446 -1.1281 C 0 0 0 0 0 0 0 0 0 -5.2346 -2.8453 0.4307 C 0 0 0 0 0 0 0 0 0 -6.7712 -0.9687 0.5825 C 0 0 0 0 0 0 0 0 0 -7.0926 -1.5332 -2.1801 C 0 0 0 0 0 0 0 0 0 0.4581 0.3160 3.4407 C 0 0 0 0 0 0 0 0 0 -7.9729 -0.7682 0.0648 C 0 0 0 0 0 0 0 0 0 -8.2178 -1.0637 -1.3570 C 0 0 0 0 0 0 0 0 0 -2.2752 0.7755 -0.9211 H 0 0 0 0 0 0 0 0 0 -2.9898 -2.1554 -0.4582 H 0 0 0 0 0 0 0 0 0 -0.5973 -1.7802 -1.1835 H 0 0 0 0 0 0 0 0 0 -0.6727 -0.3906 -2.3160 H 0 0 0 0 0 0 0 0 0 -2.5321 0.4729 2.6952 H 0 0 0 0 0 0 0 0 0 -2.9090 1.4226 1.2310 H 0 0 0 0 0 0 0 0 0 1.2365 -0.5963 -0.3016 H 0 0 0 0 0 0 0 0 0 -4.9013 0.0709 1.9409 H 0 0 0 0 0 0 0 0 0 -3.8519 -0.2193 -2.6662 H 0 0 0 0 0 0 0 0 0 -2.7142 -1.5697 -2.8863 H 0 0 0 0 0 0 0 0 0 -0.6780 -2.2090 0.9415 H 0 0 0 0 0 0 0 0 0 -1.5483 -1.7871 2.4358 H 0 0 0 0 0 0 0 0 0 -2.4549 -2.2992 0.9922 H 0 0 0 0 0 0 0 0 0 -5.0669 -2.1453 -3.5753 H 0 0 0 0 0 0 0 0 0 -4.4557 -3.1865 -2.2631 H 0 0 0 0 0 0 0 0 0 1.4773 1.8826 -0.5063 H 0 0 0 0 0 0 0 0 0 1.2165 1.1183 -2.0925 H 0 0 0 0 0 0 0 0 0 -0.1238 1.9617 -1.2798 H 0 0 0 0 0 0 0 0 0 -5.3333 -2.7886 1.5148 H 0 0 0 0 0 0 0 0 0 -5.8997 -3.6181 0.0452 H 0 0 0 0 0 0 0 0 0 -4.2045 -3.0902 0.1719 H 0 0 0 0 0 0 0 0 0 0.4952 2.1126 1.1544 H 0 0 0 0 0 0 0 0 0 -6.6240 -0.7353 1.6267 H 0 0 0 0 0 0 0 0 0 -3.6814 -1.5930 2.9398 H 0 0 0 0 0 0 0 0 0 -7.2427 -1.7259 -3.2321 H 0 0 0 0 0 0 0 0 0 -0.5675 0.2593 3.8054 H 0 0 0 0 0 0 0 0 0 0.7787 1.3575 3.4183 H 0 0 0 0 0 0 0 0 0 -8.7723 -0.3888 0.6840 H 0 0 0 0 0 0 0 0 0 1.2393 -0.0262 5.1867 H 0 0 0 0 0 0 0 0 0 10 1 1 0 2 0 0 11 2 1 0 2 0 0 2 50 1 0 2 0 0 15 3 1 0 2 0 0 3 52 1 0 2 0 0 4 21 2 0 2 0 0 5 26 1 0 2 0 0 5 57 1 0 2 0 0 6 28 2 0 2 0 0 7 8 1 0 2 0 0 7 11 1 0 2 0 0 7 13 1 0 2 0 0 7 18 1 0 2 0 0 8 9 1 0 2 0 0 8 12 1 0 2 0 0 8 29 1 0 2 0 0 9 10 1 0 2 0 0 9 17 1 0 2 0 0 9 30 1 0 2 0 0 10 15 1 0 2 0 0 10 16 1 0 2 0 0 11 14 1 0 2 0 0 11 21 1 0 2 0 0 12 14 1 0 2 0 0 12 31 1 0 2 0 0 12 32 1 0 2 0 0 13 15 1 0 2 0 0 13 33 1 0 2 0 0 13 34 1 0 2 0 0 14 22 1 0 2 0 0 14 35 1 0 2 0 0 15 36 1 0 2 0 0 16 20 1 0 2 0 0 16 23 1 0 2 0 0 16 24 1 0 2 0 0 17 19 1 0 2 0 0 17 37 1 0 2 0 0 17 38 1 0 2 0 0 18 39 1 0 2 0 0 18 40 1 0 2 0 0 18 41 1 0 2 0 0 19 20 1 0 2 0 0 19 42 1 0 2 0 0 19 43 1 0 2 0 0 20 25 2 0 2 0 0 21 26 1 0 2 0 0 22 44 1 0 2 0 0 22 45 1 0 2 0 0 22 46 1 0 2 0 0 23 47 1 0 2 0 0 23 48 1 0 2 0 0 23 49 1 0 2 0 0 24 27 2 0 2 0 0 24 51 1 0 2 0 0 25 28 1 0 2 0 0 25 53 1 0 2 0 0 26 54 1 0 2 0 0 26 55 1 0 2 0 0 27 28 1 0 2 0 0 27 56 1 0 2 0 0 M END > DEXAMETHASONE > 243 $$$$ -ISIS- 02210509232D 62 65 0 0 0 0 0 0 0 0999 -0.3071 2.4008 -0.3592 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6112 0.7446 -0.9431 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9540 0.2071 -0.4399 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1917 0.8594 -0.5027 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1303 2.8783 -0.5380 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4956 0.2648 -0.0012 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8715 -1.2835 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0495 7.9027 -0.0174 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.6719 2.2674 -1.0155 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3108 2.8729 -1.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0154 1.7139 -0.0277 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0666 0.6662 -1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0469 0.5597 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3745 4.1182 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7498 -2.1130 -0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4159 -1.2627 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9514 -0.1436 -1.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8634 -1.5961 -1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0775 5.4768 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 6.4850 0.6660 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2534 9.0808 1.0608 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 8.1444 -1.2689 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7185 -1.8593 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 7.9007 -0.4864 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3607 0.2329 -2.2208 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8081 4.0231 1.4060 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6929 -2.3512 -2.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3985 3.1360 -1.9177 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8002 2.7553 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0721 2.7789 0.2574 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2023 0.7996 0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0257 0.5848 -1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9713 1.2580 -1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6851 0.6002 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4104 2.5587 -1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3723 3.9611 -1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0134 2.5281 -2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5807 2.0301 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1568 1.7252 -1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8021 0.5926 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -0.4061 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6470 -3.1773 -0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2647 -1.5947 -1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5804 -1.5965 0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7361 0.2600 -2.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6817 5.6298 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0209 5.5375 -0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0403 9.9104 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9351 8.1385 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8336 -1.5969 1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 -2.9436 0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3168 3.4337 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 2.5640 1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0754 3.8095 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6696 2.1450 1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0999 3.7420 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5658 1.8222 0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9467 0.1994 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2714 0.7992 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6101 2.0907 -1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5888 0.4392 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.9192 -1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 1 29 1 0 0 0 0 2 9 1 0 0 0 0 2 3 1 0 0 0 0 2 25 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 3 31 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 32 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 28 1 0 0 0 0 6 16 1 0 0 0 0 6 34 1 0 0 0 0 7 15 2 0 0 0 0 7 23 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 24 2 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 33 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 12 17 2 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 19 1 0 0 0 0 14 26 2 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 16 23 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 27 2 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > DEXAMETHASONE PHOSPHATE > 244 $$$$ -ISIS- 02210509232D 62 65 0 0 0 0 0 0 0 0999 -0.3071 2.4008 -0.3593 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6112 0.7446 -0.9431 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9540 0.2071 -0.4399 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1917 0.8594 -0.5027 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1303 2.8783 -0.5380 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4956 0.2648 -0.0012 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8715 -1.2835 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6719 2.2674 -1.0155 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3108 2.8729 -1.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0154 1.7139 -0.0277 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0666 0.6662 -1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0469 0.5597 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3745 4.1182 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7498 -2.1130 -0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4159 -1.2627 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9514 -0.1435 -1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8634 -1.5961 -1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7185 -1.8593 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2077 7.7964 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3607 0.2329 -2.2209 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0775 5.4768 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8081 4.0231 1.4060 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 6.5013 0.6815 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7767 8.1097 -0.7024 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6929 -2.3512 -2.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3985 3.1360 -1.9177 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8002 2.7553 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0721 2.7789 0.2574 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2023 0.7996 0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9713 1.2580 -1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5362 8.8596 1.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 0.6002 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0257 0.5848 -1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4104 2.5587 -1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3723 3.9611 -1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0134 2.5281 -2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5806 2.0301 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1568 1.7252 -1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8021 0.5926 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -0.4061 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6470 -3.1773 -0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2647 -1.5947 -1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5804 -1.5965 0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7361 0.2600 -2.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8336 -1.5969 1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 -2.9436 0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6817 5.6298 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0209 5.5375 -0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3168 3.4337 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 2.5640 1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0754 3.8095 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6696 2.1450 1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0999 3.7420 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5658 1.8222 0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9467 0.1994 1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2714 0.7992 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6101 2.0907 -1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5888 0.4392 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.9192 -1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9094 8.3896 2.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2988 9.5253 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6379 9.4329 1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 1 27 1 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 29 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 33 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 26 1 0 0 0 0 6 15 1 0 0 0 0 6 32 1 0 0 0 0 7 14 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 30 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 11 16 2 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 21 1 0 0 0 0 13 22 2 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 25 2 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 19 31 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 M END > DEXAMETHASONE ACETATE > DISCONTINUED > 245 $$$$ -ISIS- 02210509232D 34 34 0 0 0 0 0 0 0 0 0 0.8766 0.5431 2.1947 O 0 0 0 0 0 0 0 0 0 0.0734 1.5930 -0.0889 N 0 0 0 0 0 0 0 0 0 -0.1144 0.1471 0.0900 C 0 0 0 0 0 0 0 0 0 1.4468 1.7835 -0.5740 C 0 0 0 0 0 0 0 0 0 -0.8204 2.0029 -1.1802 C 0 0 0 0 0 0 0 0 0 0.2690 -0.2392 1.4953 C 0 0 0 0 0 0 0 0 0 0.7681 -0.6088 -0.9054 C 0 0 0 0 0 0 0 0 0 2.4344 1.4416 0.5434 C 0 0 0 0 0 0 0 0 0 -0.7907 3.5263 -1.3188 C 0 0 0 0 0 0 0 0 0 -0.0941 -1.5658 2.0188 C 0 0 0 0 0 0 0 0 0 0.2598 -1.9280 3.3224 C 0 0 0 0 0 0 0 0 0 -0.7999 -2.4687 1.2172 C 0 0 0 0 0 0 0 0 0 -0.0840 -3.1728 3.8056 C 0 0 0 0 0 0 0 0 0 -1.1364 -3.7098 1.7149 C 0 0 0 0 0 0 0 0 0 -0.7771 -4.0630 3.0040 C 0 0 0 0 0 0 0 0 0 -1.1596 -0.1079 -0.0846 H 0 0 0 0 0 0 0 0 0 1.6243 1.1302 -1.4283 H 0 0 0 0 0 0 0 0 0 1.5849 2.8218 -0.8758 H 0 0 0 0 0 0 0 0 0 -0.4882 1.5467 -2.1128 H 0 0 0 0 0 0 0 0 0 -1.8370 1.6780 -0.9587 H 0 0 0 0 0 0 0 0 0 0.5644 -0.2524 -1.9151 H 0 0 0 0 0 0 0 0 0 1.8172 -0.4371 -0.6642 H 0 0 0 0 0 0 0 0 0 0.5515 -1.6754 -0.8459 H 0 0 0 0 0 0 0 0 0 3.4430 1.7149 0.2332 H 0 0 0 0 0 0 0 0 0 2.1691 1.9944 1.4445 H 0 0 0 0 0 0 0 0 0 2.3948 0.3718 0.7485 H 0 0 0 0 0 0 0 0 0 0.2041 3.8434 -1.6316 H 0 0 0 0 0 0 0 0 0 -1.5224 3.8377 -2.0644 H 0 0 0 0 0 0 0 0 0 -1.0328 3.9832 -0.3593 H 0 0 0 0 0 0 0 0 0 0.8013 -1.2346 3.9489 H 0 0 0 0 0 0 0 0 0 -1.0809 -2.1944 0.2111 H 0 0 0 0 0 0 0 0 0 0.1886 -3.4540 4.8121 H 0 0 0 0 0 0 0 0 0 -1.6817 -4.4080 1.0973 H 0 0 0 0 0 0 0 0 0 -1.0429 -5.0369 3.3879 H 0 0 0 0 0 0 0 0 0 1 6 2 0 2 0 0 2 3 1 0 2 0 0 2 4 1 0 2 0 0 2 5 1 0 2 0 0 3 6 1 0 2 0 0 3 7 1 0 2 0 0 3 16 1 0 2 0 0 4 8 1 0 2 0 0 4 17 1 0 2 0 0 4 18 1 0 2 0 0 5 9 1 0 2 0 0 5 19 1 0 2 0 0 5 20 1 0 2 0 0 6 10 1 0 2 0 0 7 21 1 0 2 0 0 7 22 1 0 2 0 0 7 23 1 0 2 0 0 8 24 1 0 2 0 0 8 25 1 0 2 0 0 8 26 1 0 2 0 0 9 27 1 0 2 0 0 9 28 1 0 2 0 0 9 29 1 0 2 0 0 10 11 2 0 2 0 0 10 12 1 0 2 0 0 11 13 1 0 2 0 0 11 30 1 0 2 0 0 12 14 2 0 2 0 0 12 31 1 0 2 0 0 13 15 2 0 2 0 0 13 32 1 0 2 0 0 14 15 1 0 2 0 0 14 33 1 0 2 0 0 15 34 1 0 2 0 0 M END > DIETHYLPROPION > 246 $$$$ -ISIS- 02210509232D 34 34 0 0 0 0 0 0 0 0999 -0.0160 1.3282 0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5695 0.2100 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3517 -0.6953 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 1.5430 -0.0121 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0824 2.0517 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9115 3.7551 0.0129 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0305 -0.6451 0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6939 -0.2432 -0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4382 -1.6002 1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -1.5828 -1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2954 -0.7536 2.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3145 -2.6373 1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 -0.7185 -2.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5060 -1.6377 3.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3632 -0.7912 4.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1035 2.1506 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4945 3.8600 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4021 -2.1090 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 -2.0913 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6168 -2.3222 -1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0412 0.0413 2.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2979 -0.3156 2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6494 -2.1285 1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4162 -3.2404 0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3761 -3.2820 2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2884 -0.2100 -2.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0519 0.0209 -2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2982 -1.3508 -3.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7602 -2.4326 3.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5035 -2.0758 3.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3656 -0.3532 5.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5132 -1.4211 5.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1090 0.0037 4.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 4 1 0 0 0 0 2 8 2 0 0 0 0 3 5 1 0 0 0 0 3 9 2 0 0 0 0 3 4 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 7 18 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > THIOPENTAL > DISCONTINUED > 247 $$$$ edesign 23 25 0 0 0 0 0 0 0 0999 V2000 -0.0207 1.6788 0.0113 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1629 0.0457 0.3745 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4940 2.4058 -0.0853 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8153 1.8395 -1.4636 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1885 -0.5259 0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7455 3.2609 -1.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2057 2.0650 1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2005 2.2316 -2.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4802 1.3192 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -0.7032 -0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0216 2.5039 1.3492 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3379 -1.3941 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0321 0.1607 0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5408 3.6613 -2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3297 3.9511 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 2.7611 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6482 1.5386 1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2415 2.2416 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0304 1.9517 -3.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 0.3000 -0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 1.5225 -0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 -0.1338 -1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1193 -1.6886 -0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 11 2 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 M END > THIOTEPA > 248 $$$$ -ISIS- 02210509232D 24 24 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 0.7620 -1.9797 1.2335 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0.7421 -0.5109 1.2415 C 0 0 0 0 0 0 0 0 0 0.7074 -0.4901 -1.2379 C 0 0 0 0 0 0 0 0 0 0.0259 -0.0175 2.5003 C 0 0 0 0 0 0 0 0 0 0.2224 -1.5880 -1.9235 C 0 0 0 0 0 0 0 0 0 1.8363 0.1655 -1.6927 C 0 0 0 0 0 0 0 0 0 0.8694 -2.0338 -3.0608 C 0 0 0 0 0 0 0 0 0 2.4833 -0.2803 -2.8300 C 0 0 0 0 0 0 0 0 0 2.0013 -1.3815 -3.5127 C 0 0 0 0 0 0 0 0 0 -1.0205 -0.3814 0.0098 H 0 0 0 0 0 0 0 0 0 1.7647 -0.1336 1.2338 H 0 0 0 0 0 0 0 0 0 0.5531 -0.3786 3.3834 H 0 0 0 0 0 0 0 0 0 0.0111 1.0724 2.5063 H 0 0 0 0 0 0 0 0 0 -0.9967 -0.3948 2.5081 H 0 0 0 0 0 0 0 0 0 -0.6619 -2.0977 -1.5705 H 0 0 0 0 0 0 0 0 0 2.2125 1.0262 -1.1597 H 0 0 0 0 0 0 0 0 0 1.1640 -2.2691 2.1125 H 0 0 0 0 0 0 0 0 0 -0.2004 -2.2828 1.2410 H 0 0 0 0 0 0 0 0 0 0.9045 1.7168 0.0026 H 0 0 0 0 0 0 0 0 0 0.4909 -2.8921 -3.5961 H 0 0 0 0 0 0 0 0 0 3.3650 0.2321 -3.1856 H 0 0 0 0 0 0 0 0 0 2.5070 -1.7300 -4.4011 H 0 0 0 0 0 0 0 0 0 3 1 1 0 2 0 0 1 21 1 0 2 0 0 4 2 1 0 2 0 0 2 19 1 0 2 0 0 2 20 1 0 2 0 0 3 4 1 0 2 0 0 3 5 1 0 2 0 0 3 12 1 0 2 0 0 4 6 1 0 2 0 0 4 13 1 0 2 0 0 5 7 2 0 2 0 0 5 8 1 0 2 0 0 6 14 1 0 2 0 0 6 15 1 0 2 0 0 6 16 1 0 2 0 0 7 9 1 0 2 0 0 7 17 1 0 2 0 0 8 10 2 0 2 0 0 8 18 1 0 2 0 0 9 11 2 0 2 0 0 9 22 1 0 2 0 0 10 11 1 0 2 0 0 10 23 1 0 2 0 0 11 24 1 0 2 0 0 M END > PHENYLPROPANOLAMINE > DISCONTINUED > 249 $$$$ -ISIS- 02210509232D 41 45 0 0 0 0 0 0 0 0 0 -0.3209 1.5496 0.6359 O 0 0 0 0 0 0 0 0 0 1.4948 -2.5105 0.4290 O 0 0 0 0 0 0 0 0 0 -0.8839 0.6106 -1.8148 O 0 0 0 0 0 0 0 0 0 0.4495 4.4611 0.4732 O 0 0 0 0 0 0 0 0 0 3.2392 -1.5927 2.4376 N 0 0 0 0 0 0 0 0 0 1.1582 -0.1972 1.0165 C 0 0 0 0 0 0 0 0 0 2.0644 -1.2040 0.3252 C 0 0 0 0 0 0 0 0 0 3.4144 -1.1753 1.0443 C 0 0 0 0 0 0 0 0 0 -0.1712 0.1254 0.3514 C 0 0 0 0 0 0 0 0 0 0.9985 -0.5764 2.4878 C 0 0 0 0 0 0 0 0 0 1.8678 1.1308 0.9162 C 0 0 0 0 0 0 0 0 0 2.2339 -0.8358 -1.1473 C 0 0 0 0 0 0 0 0 0 4.1432 0.1541 0.9624 C 0 0 0 0 0 0 0 0 0 2.3952 -0.6105 3.1214 C 0 0 0 0 0 0 0 0 0 3.2284 1.3347 0.9134 C 0 0 0 0 0 0 0 0 0 0.8763 -0.9152 -1.8355 C 0 0 0 0 0 0 0 0 0 -0.1063 -0.0216 -1.1410 C 0 0 0 0 0 0 0 0 0 0.9057 2.1091 0.7104 C 0 0 0 0 0 0 0 0 0 4.5638 -1.5234 3.0688 C 0 0 0 0 0 0 0 0 0 3.6398 2.6533 0.8285 C 0 0 0 0 0 0 0 0 0 1.3335 3.4387 0.6237 C 0 0 0 0 0 0 0 0 0 2.7059 3.6679 0.6979 C 0 0 0 0 0 0 0 0 0 4.0529 -1.9167 0.5639 H 0 0 0 0 0 0 0 0 0 -0.9846 -0.4569 0.7844 H 0 0 0 0 0 0 0 0 0 0.3817 0.1656 2.9948 H 0 0 0 0 0 0 0 0 0 0.5338 -1.5592 2.5668 H 0 0 0 0 0 0 0 0 0 2.6186 0.1808 -1.2284 H 0 0 0 0 0 0 0 0 0 2.9269 -1.5311 -1.6210 H 0 0 0 0 0 0 0 0 0 4.7914 0.2508 1.8333 H 0 0 0 0 0 0 0 0 0 4.7644 0.1568 0.0667 H 0 0 0 0 0 0 0 0 0 2.3076 -0.8804 4.1738 H 0 0 0 0 0 0 0 0 0 2.8521 0.3759 3.0412 H 0 0 0 0 0 0 0 0 0 0.9793 -0.6047 -2.8752 H 0 0 0 0 0 0 0 0 0 0.5129 -1.9423 -1.8010 H 0 0 0 0 0 0 0 0 0 2.0999 -3.1157 -0.0212 H 0 0 0 0 0 0 0 0 0 4.8394 -0.4799 3.2215 H 0 0 0 0 0 0 0 0 0 4.5355 -2.0361 4.0302 H 0 0 0 0 0 0 0 0 0 5.2996 -2.0027 2.4230 H 0 0 0 0 0 0 0 0 0 4.6925 2.8921 0.8644 H 0 0 0 0 0 0 0 0 0 3.0591 4.6875 0.6516 H 0 0 0 0 0 0 0 0 0 0.2043 4.7517 1.3624 H 0 0 0 0 0 0 0 0 0 1 9 1 0 2 0 0 1 18 1 0 2 0 0 7 2 1 0 2 0 0 2 35 1 0 2 0 0 3 17 2 0 2 0 0 4 21 1 0 2 0 0 4 41 1 0 2 0 0 8 5 1 0 2 0 0 5 14 1 0 2 0 0 5 19 1 0 2 0 0 6 7 1 0 2 0 0 6 9 1 0 2 0 0 6 10 1 0 2 0 0 6 11 1 0 2 0 0 7 8 1 0 2 0 0 7 12 1 0 2 0 0 8 13 1 0 2 0 0 8 23 1 0 2 0 0 9 17 1 0 2 0 0 9 24 1 0 2 0 0 10 14 1 0 2 0 0 10 25 1 0 2 0 0 10 26 1 0 2 0 0 11 15 2 0 2 0 0 11 18 1 0 2 0 0 12 16 1 0 2 0 0 12 27 1 0 2 0 0 12 28 1 0 2 0 0 13 15 1 0 2 0 0 13 29 1 0 2 0 0 13 30 1 0 2 0 0 14 31 1 0 2 0 0 14 32 1 0 2 0 0 15 20 1 0 2 0 0 16 17 1 0 2 0 0 16 33 1 0 2 0 0 16 34 1 0 2 0 0 18 21 2 0 2 0 0 19 36 1 0 2 0 0 19 37 1 0 2 0 0 19 38 1 0 2 0 0 20 22 2 0 2 0 0 20 39 1 0 2 0 0 21 22 1 0 2 0 0 22 40 1 0 2 0 0 M END > OXYMORPHONE > 250 $$$$ edesign 22 22 0 0 0 0 0 0 0 0999 V2000 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 3.5060 2.0756 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.2549 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0622 5.6384 3.3973 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2069 1.6871 3.3641 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5376 1.1109 2.3075 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 1.8620 -1.3139 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7901 3.8111 4.3895 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 1.8752 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2154 3.0392 3.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8943 0.8583 4.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6834 5.1310 4.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3319 6.0020 5.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7702 -0.1939 4.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4687 1.0448 5.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9555 1.1072 4.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1922 1.1916 -1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 2.7931 -1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1375 7.0499 5.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4073 5.8245 5.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9198 5.7617 6.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > METHAZOLAMIDE > 251 $$$$ edesign 56 59 0 0 0 0 0 0 0 0 0 -4.7212 0.6788 -0.5741 F 0 0 0 0 0 0 0 0 0 -0.4093 1.7558 1.1288 O 0 0 0 0 0 0 0 0 0 -3.8860 -1.7335 1.9975 O 0 0 0 0 0 0 0 0 0 1.2396 -1.2128 1.8279 O 0 0 0 0 0 0 0 0 0 -9.3213 -0.9425 -1.8517 O 0 0 0 0 0 0 0 0 0 -1.6683 -0.3017 0.8826 C 0 0 0 0 0 0 0 0 0 -2.0260 -0.2479 -0.6270 C 0 0 0 0 0 0 0 0 0 -3.2165 -1.1652 -0.8386 C 0 0 0 0 0 0 0 0 0 -4.3978 -0.5775 -0.0503 C 0 0 0 0 0 0 0 0 0 -0.2879 0.3447 0.9388 C 0 0 0 0 0 0 0 0 0 -2.7788 0.4102 1.6313 C 0 0 0 0 0 0 0 0 0 -4.0699 -0.4338 1.4328 C 0 0 0 0 0 0 0 0 0 -0.7123 -0.7007 -1.2737 C 0 0 0 0 0 0 0 0 0 -5.6047 -1.5094 -0.1948 C 0 0 0 0 0 0 0 0 0 0.3627 0.0421 -0.4341 C 0 0 0 0 0 0 0 0 0 -3.5703 -1.2216 -2.3261 C 0 0 0 0 0 0 0 0 0 -4.7450 -2.1815 -2.5398 C 0 0 0 0 0 0 0 0 0 -1.5782 -1.7580 1.3429 C 0 0 0 0 0 0 0 0 0 -5.8896 -1.7338 -1.6503 C 0 0 0 0 0 0 0 0 0 0.5281 -0.2628 2.0506 C 0 0 0 0 0 0 0 0 0 -5.2282 -2.8582 0.4215 C 0 0 0 0 0 0 0 0 0 -6.7693 -0.9855 0.5736 C 0 0 0 0 0 0 0 0 0 -5.1838 -2.1423 -4.0050 C 0 0 0 0 0 0 0 0 0 -7.0864 -1.5478 -2.1900 C 0 0 0 0 0 0 0 0 0 -7.9709 -0.7872 0.0548 C 0 0 0 0 0 0 0 0 0 0.4563 0.3153 3.4405 C 0 0 0 0 0 0 0 0 0 -8.2136 -1.0818 -1.3676 C 0 0 0 0 0 0 0 0 0 -2.2758 0.7710 -0.9231 H 0 0 0 0 0 0 0 0 0 -2.9840 -2.1621 -0.4642 H 0 0 0 0 0 0 0 0 0 -2.5360 0.4639 2.6925 H 0 0 0 0 0 0 0 0 0 -2.9135 1.4142 1.2290 H 0 0 0 0 0 0 0 0 0 -4.9035 0.0571 1.9352 H 0 0 0 0 0 0 0 0 0 -0.5916 -1.7805 -1.1864 H 0 0 0 0 0 0 0 0 0 -0.6690 -0.3898 -2.3175 H 0 0 0 0 0 0 0 0 0 -3.8482 -0.2257 -2.6710 H 0 0 0 0 0 0 0 0 0 -2.7071 -1.5731 -2.8913 H 0 0 0 0 0 0 0 0 0 0.6458 0.9721 -0.9271 H 0 0 0 0 0 0 0 0 0 1.2384 -0.5931 -0.3012 H 0 0 0 0 0 0 0 0 0 -4.4455 -3.1947 -2.2719 H 0 0 0 0 0 0 0 0 0 -0.6737 -2.2118 0.9379 H 0 0 0 0 0 0 0 0 0 -1.5464 -1.7936 2.4318 H 0 0 0 0 0 0 0 0 0 -2.4505 -2.3062 0.9868 H 0 0 0 0 0 0 0 0 0 -5.3282 -2.8030 1.5055 H 0 0 0 0 0 0 0 0 0 -5.8909 -3.6322 0.0344 H 0 0 0 0 0 0 0 0 0 -4.1972 -3.1004 0.1636 H 0 0 0 0 0 0 0 0 0 -6.6238 -0.7529 1.6182 H 0 0 0 0 0 0 0 0 0 0.4891 2.1123 1.1569 H 0 0 0 0 0 0 0 0 0 -3.6807 -1.6050 2.9337 H 0 0 0 0 0 0 0 0 0 -4.3517 -2.4427 -4.6417 H 0 0 0 0 0 0 0 0 0 -6.0195 -2.8264 -4.1524 H 0 0 0 0 0 0 0 0 0 -5.4930 -1.1298 -4.2647 H 0 0 0 0 0 0 0 0 0 -7.2348 -1.7396 -3.2424 H 0 0 0 0 0 0 0 0 0 -8.7719 -0.4104 0.6735 H 0 0 0 0 0 0 0 0 0 1.2160 1.0890 3.5519 H 0 0 0 0 0 0 0 0 0 -0.5304 0.7489 3.6031 H 0 0 0 0 0 0 0 0 0 0.6315 -0.4738 4.1717 H 0 0 0 0 0 0 0 0 0 9 1 1 0 2 0 0 10 2 1 0 2 0 0 2 47 1 0 2 0 0 12 3 1 0 2 0 0 3 48 1 0 2 0 0 4 20 2 0 2 0 0 5 27 2 0 2 0 0 6 7 1 0 2 0 0 6 10 1 0 2 0 0 6 11 1 0 2 0 0 6 18 1 0 2 0 0 7 8 1 0 2 0 0 7 13 1 0 2 0 0 7 28 1 0 2 0 0 8 9 1 0 2 0 0 8 16 1 0 2 0 0 8 29 1 0 2 0 0 9 12 1 0 2 0 0 9 14 1 0 2 0 0 10 15 1 0 2 0 0 10 20 1 0 2 0 0 11 12 1 0 2 0 0 11 30 1 0 2 0 0 11 31 1 0 2 0 0 12 32 1 0 2 0 0 13 15 1 0 2 0 0 13 33 1 0 2 0 0 13 34 1 0 2 0 0 14 19 1 0 2 0 0 14 21 1 0 2 0 0 14 22 1 0 2 0 0 15 37 1 0 2 0 0 15 38 1 0 2 0 0 16 17 1 0 2 0 0 16 35 1 0 2 0 0 16 36 1 0 2 0 0 17 19 1 0 2 0 0 17 23 1 0 2 0 0 17 39 1 0 2 0 0 18 40 1 0 2 0 0 18 41 1 0 2 0 0 18 42 1 0 2 0 0 19 24 2 0 2 0 0 20 26 1 0 2 0 0 21 43 1 0 2 0 0 21 44 1 0 2 0 0 21 45 1 0 2 0 0 22 25 2 0 2 0 0 22 46 1 0 2 0 0 23 49 1 0 2 0 0 23 50 1 0 2 0 0 23 51 1 0 2 0 0 24 27 1 0 2 0 0 24 52 1 0 2 0 0 25 27 1 0 2 0 0 25 53 1 0 2 0 0 26 54 1 0 2 0 0 26 55 1 0 2 0 0 26 56 1 0 2 0 0 M END > FLUOROMETHOLONE > 252 $$$$ edesign 56 59 0 0 0 0 0 0 0 0999 V2000 -0.0218 1.7531 0.0117 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4994 -4.7677 1.1720 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2381 -4.7664 -0.3113 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9150 -4.7282 -1.0741 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6866 -7.6749 -1.0792 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1184 -3.1114 1.1567 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4061 -5.6997 0.9126 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 -0.0791 0.8128 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1161 -3.5887 2.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4151 -4.2961 0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1094 -4.5150 1.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4084 -5.2224 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1346 -2.3299 1.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2061 -1.5959 0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3899 -6.4812 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1814 -0.7819 1.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7967 -7.8480 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1269 -0.7199 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6494 1.2009 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6945 2.1317 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1018 -2.1102 0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9968 1.5428 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0344 -2.7811 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1380 -0.6889 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0998 3.3963 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 -2.0700 -0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3896 2.8013 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4410 3.7273 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 -4.2878 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6499 -2.7368 2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6151 -4.1338 2.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9507 -4.8259 1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6455 -3.9862 -0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8790 -4.8249 2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5738 -3.9852 0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 -4.6773 -0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8745 -6.0743 -0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5475 -2.9989 2.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6532 -1.6041 2.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7932 -0.9269 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 -2.3218 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6433 -5.9510 -0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2890 -6.6175 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7001 -0.0561 2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5943 -1.4509 2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4617 -8.3414 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5559 -8.4605 -0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 -2.6684 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7402 0.8213 0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0157 -0.1372 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3615 4.1236 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0418 -2.5944 -0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3431 -8.5579 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4377 3.0611 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7481 4.7102 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 17 1 0 0 0 0 5 54 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 22 24 2 0 0 0 0 22 49 1 0 0 0 0 23 28 1 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 30 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 29 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > FLUPHENAZINE > 253 $$$$ edesign 42 41 0 0 0 0 0 0 0 0 0 -0.0176 1.4478 0.0100 O 0 0 0 0 0 0 0 0 0 -2.7748 -2.5661 0.0148 O 0 0 0 0 0 0 0 0 0 2.1995 1.5436 -0.0107 O 0 0 0 0 0 0 0 0 0 -2.0686 -4.6699 -0.0033 O 0 0 0 0 0 0 0 0 0 1.1208 3.4844 0.0101 N 0 0 0 0 0 0 0 0 0 -4.2672 -4.3595 0.0194 N 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 -2.1733 -0.0268 -1.2266 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -1.4126 -2.0635 0.0045 C 0 0 0 0 0 0 0 0 0 -2.1494 -0.0402 1.2717 C 0 0 0 0 0 0 0 0 0 -1.4572 -0.5202 -2.4855 C 0 0 0 0 0 0 0 0 0 -2.1972 -0.0134 -3.7250 C 0 0 0 0 0 0 0 0 0 1.1391 2.1368 0.0027 C 0 0 0 0 0 0 0 0 0 2.3794 4.2341 0.0021 C 0 0 0 0 0 0 0 0 0 -3.0028 -3.8930 0.0098 C 0 0 0 0 0 0 0 0 0 2.8682 4.3948 -1.4388 C 0 0 0 0 0 0 0 0 0 2.1545 5.6150 0.6213 C 0 0 0 0 0 0 0 0 0 -3.1959 -0.4041 -1.2189 H 0 0 0 0 0 0 0 0 0 -2.1881 1.0631 -1.2207 H 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 -0.8854 -2.4246 0.8875 H 0 0 0 0 0 0 0 0 0 -0.9024 -2.4150 -0.8923 H 0 0 0 0 0 0 0 0 0 -3.1720 -0.4175 1.2794 H 0 0 0 0 0 0 0 0 0 -1.6223 -0.4013 2.1547 H 0 0 0 0 0 0 0 0 0 -2.1642 1.0497 1.2777 H 0 0 0 0 0 0 0 0 0 -0.4346 -0.1429 -2.4932 H 0 0 0 0 0 0 0 0 0 -1.4424 -1.6101 -2.4914 H 0 0 0 0 0 0 0 0 0 -2.2119 1.0765 -3.7190 H 0 0 0 0 0 0 0 0 0 -1.6870 -0.3649 -4.6218 H 0 0 0 0 0 0 0 0 0 -3.2197 -0.3907 -3.7172 H 0 0 0 0 0 0 0 0 0 3.1279 3.6936 0.5815 H 0 0 0 0 0 0 0 0 0 0.2743 3.9579 0.0207 H 0 0 0 0 0 0 0 0 0 2.1197 4.9352 -2.0182 H 0 0 0 0 0 0 0 0 0 3.8046 4.9526 -1.4448 H 0 0 0 0 0 0 0 0 0 3.0285 3.4110 -1.8800 H 0 0 0 0 0 0 0 0 0 1.8063 5.5005 1.6478 H 0 0 0 0 0 0 0 0 0 3.0909 6.1728 0.6154 H 0 0 0 0 0 0 0 0 0 1.4060 6.1554 0.0419 H 0 0 0 0 0 0 0 0 0 -5.0129 -3.7392 0.0298 H 0 0 0 0 0 0 0 0 0 -4.4315 -5.3155 0.0158 H 0 0 0 0 0 0 0 0 0 1 9 1 0 2 0 0 1 14 1 0 2 0 0 2 10 1 0 2 0 0 2 16 1 0 2 0 0 3 14 2 0 2 0 0 4 16 2 0 2 0 0 5 14 1 0 2 0 0 5 15 1 0 2 0 0 5 34 1 0 2 0 0 6 16 1 0 2 0 0 6 41 1 0 2 0 0 6 42 1 0 2 0 0 7 8 1 0 2 0 0 7 9 1 0 2 0 0 7 10 1 0 2 0 0 7 11 1 0 2 0 0 8 12 1 0 2 0 0 8 19 1 0 2 0 0 8 20 1 0 2 0 0 9 21 1 0 2 0 0 9 22 1 0 2 0 0 10 23 1 0 2 0 0 10 24 1 0 2 0 0 11 25 1 0 2 0 0 11 26 1 0 2 0 0 11 27 1 0 2 0 0 12 13 1 0 2 0 0 12 28 1 0 2 0 0 12 29 1 0 2 0 0 13 30 1 0 2 0 0 13 31 1 0 2 0 0 13 32 1 0 2 0 0 15 17 1 0 2 0 0 15 18 1 0 2 0 0 15 33 1 0 2 0 0 17 35 1 0 2 0 0 17 36 1 0 2 0 0 17 37 1 0 2 0 0 18 38 1 0 2 0 0 18 39 1 0 2 0 0 18 40 1 0 2 0 0 M END > CARISOPRODOL > 254 $$$$ edesign 42 41 0 0 0 0 0 0 0 0 0 -0.0176 1.4478 0.0100 O 0 0 0 0 0 0 0 0 0 -2.7748 -2.5661 0.0148 O 0 0 0 0 0 0 0 0 0 2.1995 1.5436 -0.0107 O 0 0 0 0 0 0 0 0 0 -2.0686 -4.6699 -0.0033 O 0 0 0 0 0 0 0 0 0 1.1208 3.4844 0.0101 N 0 0 0 0 0 0 0 0 0 -4.2672 -4.3595 0.0194 N 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 -2.1494 -0.0402 1.2717 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -1.4126 -2.0635 0.0045 C 0 0 0 0 0 0 0 0 0 -2.1733 -0.0268 -1.2266 C 0 0 0 0 0 0 0 0 0 -1.4095 -0.5471 2.5112 C 0 0 0 0 0 0 0 0 0 -2.1256 -0.0536 3.7700 C 0 0 0 0 0 0 0 0 0 1.1391 2.1368 0.0027 C 0 0 0 0 0 0 0 0 0 2.3794 4.2341 0.0021 C 0 0 0 0 0 0 0 0 0 -3.0028 -3.8930 0.0098 C 0 0 0 0 0 0 0 0 0 2.8682 4.3948 -1.4388 C 0 0 0 0 0 0 0 0 0 2.1545 5.6150 0.6213 C 0 0 0 0 0 0 0 0 0 -2.1642 1.0497 1.2777 H 0 0 0 0 0 0 0 0 0 -3.1720 -0.4175 1.2794 H 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 -0.8854 -2.4246 0.8875 H 0 0 0 0 0 0 0 0 0 -0.9024 -2.4150 -0.8923 H 0 0 0 0 0 0 0 0 0 -2.1881 1.0631 -1.2207 H 0 0 0 0 0 0 0 0 0 -1.6631 -0.3783 -2.1234 H 0 0 0 0 0 0 0 0 0 -3.1959 -0.4041 -1.2189 H 0 0 0 0 0 0 0 0 0 -1.3947 -1.6369 2.5052 H 0 0 0 0 0 0 0 0 0 -0.3869 -0.1698 2.5035 H 0 0 0 0 0 0 0 0 0 -3.1482 -0.4309 3.7777 H 0 0 0 0 0 0 0 0 0 -1.5984 -0.4147 4.6531 H 0 0 0 0 0 0 0 0 0 -2.1404 1.0362 3.7760 H 0 0 0 0 0 0 0 0 0 3.1279 3.6936 0.5815 H 0 0 0 0 0 0 0 0 0 0.2743 3.9579 0.0207 H 0 0 0 0 0 0 0 0 0 2.1197 4.9352 -2.0182 H 0 0 0 0 0 0 0 0 0 3.8046 4.9526 -1.4448 H 0 0 0 0 0 0 0 0 0 3.0285 3.4110 -1.8800 H 0 0 0 0 0 0 0 0 0 1.8063 5.5005 1.6478 H 0 0 0 0 0 0 0 0 0 3.0909 6.1728 0.6154 H 0 0 0 0 0 0 0 0 0 1.4060 6.1554 0.0419 H 0 0 0 0 0 0 0 0 0 -5.0129 -3.7392 0.0298 H 0 0 0 0 0 0 0 0 0 -4.4315 -5.3155 0.0158 H 0 0 0 0 0 0 0 0 0 1 9 1 0 2 0 0 1 14 1 0 2 0 0 2 10 1 0 2 0 0 2 16 1 0 2 0 0 3 14 2 0 2 0 0 4 16 2 0 2 0 0 5 14 1 0 2 0 0 5 15 1 0 2 0 0 5 34 1 0 2 0 0 6 16 1 0 2 0 0 6 41 1 0 2 0 0 6 42 1 0 2 0 0 7 8 1 0 2 0 0 7 9 1 0 2 0 0 7 10 1 0 2 0 0 7 11 1 0 2 0 0 8 12 1 0 2 0 0 8 19 1 0 2 0 0 8 20 1 0 2 0 0 9 21 1 0 2 0 0 9 22 1 0 2 0 0 10 23 1 0 2 0 0 10 24 1 0 2 0 0 11 25 1 0 2 0 0 11 26 1 0 2 0 0 11 27 1 0 2 0 0 12 13 1 0 2 0 0 12 28 1 0 2 0 0 12 29 1 0 2 0 0 13 30 1 0 2 0 0 13 31 1 0 2 0 0 13 32 1 0 2 0 0 15 17 1 0 2 0 0 15 18 1 0 2 0 0 15 33 1 0 2 0 0 17 35 1 0 2 0 0 17 36 1 0 2 0 0 17 37 1 0 2 0 0 18 38 1 0 2 0 0 18 39 1 0 2 0 0 18 40 1 0 2 0 0 M END > CARISOPRODOL > 255 $$$$ edesign 25 26 0 0 0 0 0 0 0 0999 V2000 -3.3642 3.1181 5.0259 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 1.3042 5.3949 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1253 2.2617 0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3599 0.5632 5.2079 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0207 0.8139 6.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9407 1.8755 -1.3021 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5211 3.1080 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4050 2.6493 6.2582 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9688 1.8876 1.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 2.6810 1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6450 3.1674 -1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5867 1.4678 2.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3235 1.8426 3.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8302 3.0601 2.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4430 2.6412 3.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 3.9689 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2399 3.3514 -2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2882 0.8456 2.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0105 1.3284 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 3.3799 -0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7048 3.6833 2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 2.7297 6.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0508 3.3569 6.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 6 2 0 0 0 0 3 7 2 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 22 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 16 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 M END > HYDROCHLOROTHIAZIDE > 256 $$$$ edesign 51 54 0 0 0 0 0 0 0 0999 -0.9947 0.9128 0.5469 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2512 -0.4445 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7872 -1.0177 2.1157 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2572 1.4037 0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5149 -1.4257 1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 0.6294 1.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0883 1.8665 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3863 3.5902 -2.7687 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2724 -0.8103 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1037 2.3238 -1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2883 3.2651 -1.3417 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8078 -2.7678 0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 -2.1506 -0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8557 -2.6084 -1.8352 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8225 -3.1297 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2070 2.7764 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5891 2.3199 -3.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6105 4.3766 -2.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5966 2.7027 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3996 1.1653 1.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0822 4.5467 -0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7534 -4.4151 -1.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4773 5.7194 -2.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 3.2254 0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7284 2.4565 1.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2881 5.4696 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0373 1.3873 0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9420 2.7295 0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8448 -0.0482 -1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 2.8474 -1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1995 1.4554 -1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2367 -3.5322 1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0433 -4.1736 -0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4363 1.7911 -3.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7890 2.5195 -4.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6925 1.7065 -3.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7716 4.5508 -4.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4590 3.8282 -2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1055 3.3058 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1066 0.5681 2.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9867 4.2982 0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1772 5.0505 -0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7644 -4.7462 -2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9237 -4.7171 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5106 -4.8677 -2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6144 6.2586 -2.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3796 6.3097 -2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0859 4.2347 0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6904 2.8653 1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1818 4.9964 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1115 6.4174 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 5 2 0 0 0 0 2 9 1 0 0 0 0 3 6 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 19 1 0 0 0 0 5 12 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 13 2 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 21 1 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 22 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 23 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 24 2 0 0 0 0 19 39 1 0 0 0 0 20 25 2 0 0 0 0 20 40 1 0 0 0 0 21 26 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 26 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > THIORIDAZINE > 257 $$$$ edesign 45 47 0 0 0 0 0 0 0 0999 V2000 -0.0178 1.4608 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0634 -2.5486 2.8154 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1695 2.2002 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 2.1678 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5398 2.6092 -2.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 3.4389 -2.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4796 2.8444 -1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5253 3.1004 -0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0228 -0.5218 1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0435 -2.0516 1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0007 2.2979 1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1181 1.9095 1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5997 3.6361 -1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7224 3.8092 -0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1401 3.0810 1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3056 2.6047 1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 3.7507 -0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5983 3.5656 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3005 -2.3947 3.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3267 -3.9920 2.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8878 -0.3767 -0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8920 -0.3525 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2671 1.5544 -2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0485 2.8758 -3.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4359 4.4921 -2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 3.2736 -3.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9126 -0.1491 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8671 -0.1733 1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 -2.4000 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8463 -2.4242 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7659 1.7749 2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8792 1.1587 1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8258 4.1582 -2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9661 4.5649 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8027 3.1687 1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9986 2.4011 1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3194 4.3668 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5178 4.1278 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 -2.7520 4.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5845 -1.3428 3.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9919 -2.9752 2.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2870 -4.1615 2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3511 -4.4090 3.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4627 -4.4762 2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 11 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 10 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 8 1 0 0 0 0 4 12 2 0 0 0 0 5 9 1 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 M END > IMIPRAMINE > 258 $$$$ edesign 41 44 0 0 0 0 0 0 0 0 0 0.2268 2.0161 -0.0044 S 0 0 0 0 0 0 0 0 0 0.2303 -0.2863 5.1914 N 0 0 0 0 0 0 0 0 0 2.1903 0.1085 1.2033 N 0 0 0 0 0 0 0 0 0 2.0150 0.2654 3.6377 C 0 0 0 0 0 0 0 0 0 2.6192 -0.2073 4.9861 C 0 0 0 0 0 0 0 0 0 0.5340 -0.1523 3.7548 C 0 0 0 0 0 0 0 0 0 1.4452 0.0520 5.9630 C 0 0 0 0 0 0 0 0 0 2.6873 -0.4490 2.4636 C 0 0 0 0 0 0 0 0 0 -0.7709 0.7409 5.5087 C 0 0 0 0 0 0 0 0 0 1.1307 -0.5138 0.5297 C 0 0 0 0 0 0 0 0 0 2.7735 1.2653 0.6689 C 0 0 0 0 0 0 0 0 0 0.1456 0.2578 -0.0875 C 0 0 0 0 0 0 0 0 0 1.9736 2.2374 0.0674 C 0 0 0 0 0 0 0 0 0 1.0586 -1.8959 0.4723 C 0 0 0 0 0 0 0 0 0 4.1453 1.4468 0.7339 C 0 0 0 0 0 0 0 0 0 -0.8943 -0.3602 -0.7625 C 0 0 0 0 0 0 0 0 0 2.5542 3.3743 -0.4705 C 0 0 0 0 0 0 0 0 0 0.0147 -2.5065 -0.2015 C 0 0 0 0 0 0 0 0 0 4.7182 2.5868 0.1965 C 0 0 0 0 0 0 0 0 0 -0.9568 -1.7419 -0.8184 C 0 0 0 0 0 0 0 0 0 3.9263 3.5458 -0.4051 C 0 0 0 0 0 0 0 0 0 2.1033 1.3469 3.5338 H 0 0 0 0 0 0 0 0 0 2.8710 -1.2672 4.9510 H 0 0 0 0 0 0 0 0 0 3.4900 0.3907 5.2548 H 0 0 0 0 0 0 0 0 0 0.3771 -1.1066 3.2520 H 0 0 0 0 0 0 0 0 0 -0.1032 0.6124 3.3107 H 0 0 0 0 0 0 0 0 0 1.4250 1.0998 6.2624 H 0 0 0 0 0 0 0 0 0 1.5304 -0.5921 6.8381 H 0 0 0 0 0 0 0 0 0 2.4569 -1.5135 2.5059 H 0 0 0 0 0 0 0 0 0 3.7666 -0.3083 2.5226 H 0 0 0 0 0 0 0 0 0 -1.6643 0.5758 4.9064 H 0 0 0 0 0 0 0 0 0 -1.0295 0.6819 6.5659 H 0 0 0 0 0 0 0 0 0 -0.3618 1.7270 5.2891 H 0 0 0 0 0 0 0 0 0 1.8161 -2.4969 0.9534 H 0 0 0 0 0 0 0 0 0 4.7675 0.6993 1.2035 H 0 0 0 0 0 0 0 0 0 -1.6557 0.2354 -1.2442 H 0 0 0 0 0 0 0 0 0 1.9372 4.1257 -0.9406 H 0 0 0 0 0 0 0 0 0 -0.0403 -3.5842 -0.2454 H 0 0 0 0 0 0 0 0 0 5.7877 2.7272 0.2483 H 0 0 0 0 0 0 0 0 0 -1.7672 -2.2236 -1.3453 H 0 0 0 0 0 0 0 0 0 4.3790 4.4315 -0.8258 H 0 0 0 0 0 0 0 0 0 1 12 1 0 2 0 0 1 13 1 0 2 0 0 2 6 1 0 2 0 0 2 7 1 0 2 0 0 2 9 1 0 2 0 0 3 8 1 0 2 0 0 3 10 1 0 2 0 0 3 11 1 0 2 0 0 4 5 1 0 2 0 0 4 6 1 0 2 0 0 4 8 1 0 2 0 0 4 22 1 0 2 0 0 5 7 1 0 2 0 0 5 23 1 0 2 0 0 5 24 1 0 2 0 0 6 25 1 0 2 0 0 6 26 1 0 2 0 0 7 27 1 0 2 0 0 7 28 1 0 2 0 0 8 29 1 0 2 0 0 8 30 1 0 2 0 0 9 31 1 0 2 0 0 9 32 1 0 2 0 0 9 33 1 0 2 0 0 10 12 1 0 2 0 0 10 14 2 0 2 0 0 11 13 1 0 2 0 0 11 15 2 0 2 0 0 12 16 2 0 2 0 0 13 17 2 0 2 0 0 14 18 1 0 2 0 0 14 34 1 0 2 0 0 15 19 1 0 2 0 0 15 35 1 0 2 0 0 16 20 1 0 2 0 0 16 36 1 0 2 0 0 17 21 1 0 2 0 0 17 37 1 0 2 0 0 18 20 2 0 2 0 0 18 38 1 0 2 0 0 19 21 2 0 2 0 0 19 39 1 0 2 0 0 20 40 1 0 2 0 0 21 41 1 0 2 0 0 M END > METHDILAZINE > DISCONTINUED > 259 $$$$ edesign 62 65 0 0 0 0 0 0 0 0999 -0.0171 1.2861 0.1123 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4023 3.4126 1.4836 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8207 3.8866 1.7832 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0554 -0.2090 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2001 1.2674 1.2479 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3993 1.8624 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5819 1.8940 1.2164 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3089 -0.2490 1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5565 -0.9657 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9147 -0.8834 1.1454 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7336 4.0085 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5399 2.6618 2.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4843 4.2940 0.5577 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3327 3.3843 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 1.4877 2.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 1.9083 -0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7928 5.0290 2.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7786 4.6489 0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3215 -0.3174 -1.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3658 4.7221 1.6349 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9394 4.8149 3.9450 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2257 -0.8848 -2.4686 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9147 1.1025 -2.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6154 1.6777 1.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5155 3.6231 2.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 -2.3820 0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4994 4.9562 -0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5821 6.4387 2.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7084 1.5111 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 1.7181 0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8768 1.5849 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7703 -0.4783 0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9255 -0.6550 1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4916 -2.0425 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4782 -0.7271 2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 5.0896 0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3122 3.7698 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4258 2.4138 1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8195 2.8738 3.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8371 3.7665 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7517 3.6688 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 1.4102 3.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0293 0.5503 2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9202 1.9704 -0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 2.9158 -1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6335 1.5340 -2.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0801 1.1043 -2.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0249 1.3086 2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 2.7634 1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6089 1.2402 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5304 3.1948 2.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9680 3.1341 3.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4163 4.6904 2.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4648 -2.5323 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6313 -2.8600 1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 -2.8215 0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8127 4.8375 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8676 5.9818 -0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3392 4.2716 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 6.4251 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7356 6.8825 2.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4785 7.0281 2.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 11 1 0 0 0 0 2 3 1 0 0 0 0 2 25 1 0 0 0 0 2 7 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 3 12 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 29 1 0 0 0 0 6 14 1 0 0 0 0 6 31 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 19 1 0 0 0 0 9 34 1 0 0 0 0 10 26 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 18 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 23 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 21 2 0 0 0 0 17 28 1 0 0 0 0 18 20 2 0 0 0 0 18 27 1 0 0 0 0 19 23 1 0 0 0 0 19 22 2 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 M END > MEDROXYPROGESTERONE ACETATE > 260 $$$$ edesign 92 93 0 0 0 0 0 0 0 0 0 0.7202 0.9543 0.0269 O 0 0 0 0 0 0 0 0 0 12.1207 10.5264 -8.6377 O 0 0 0 0 0 0 0 0 0 2.8827 1.1587 -0.4300 O 0 0 0 0 0 0 0 0 0 11.0429 8.5863 -8.6712 O 0 0 0 0 0 0 0 0 0 -0.2225 -3.0962 -2.3418 N 0 3 0 0 0 0 0 0 0 16.4013 9.0307 -7.1061 N 0 3 0 0 0 0 0 0 0 1.7938 3.0256 0.0799 N 0 0 0 0 0 0 0 0 0 9.8440 10.3804 -8.1469 N 0 0 0 0 0 0 0 0 0 5.7641 6.4640 -3.3088 C 0 0 0 0 0 0 0 0 0 5.8737 6.9419 -4.7581 C 0 0 0 0 0 0 0 0 0 4.4958 5.6246 -3.1431 C 0 0 0 0 0 0 0 0 0 7.1421 7.7814 -4.9238 C 0 0 0 0 0 0 0 0 0 4.3862 5.1467 -1.6938 C 0 0 0 0 0 0 0 0 0 7.2516 8.2593 -6.3732 C 0 0 0 0 0 0 0 0 0 3.1178 4.3072 -1.5281 C 0 0 0 0 0 0 0 0 0 8.5200 9.0987 -6.5389 C 0 0 0 0 0 0 0 0 0 3.0083 3.8293 -0.0788 C 0 0 0 0 0 0 0 0 0 8.6296 9.5766 -7.9882 C 0 0 0 0 0 0 0 0 0 0.3186 -2.4343 -1.2357 C 0 0 0 0 0 0 0 0 0 15.4562 9.1655 -8.1274 C 0 0 0 0 0 0 0 0 0 0.4468 -2.6337 -3.5650 C 0 0 0 0 0 0 0 0 0 -0.0231 -4.5439 -2.1920 C 0 0 0 0 0 0 0 0 0 -1.6600 -2.8066 -2.4308 C 0 0 0 0 0 0 0 0 0 15.8252 8.2456 -6.0063 C 0 0 0 0 0 0 0 0 0 17.5909 8.3442 -7.6272 C 0 0 0 0 0 0 0 0 0 16.7809 10.3609 -6.6116 C 0 0 0 0 0 0 0 0 0 0.2496 -1.0572 -1.1539 C 0 0 0 0 0 0 0 0 0 14.2480 9.7843 -7.8723 C 0 0 0 0 0 0 0 0 0 0.9174 -3.1592 -0.2217 C 0 0 0 0 0 0 0 0 0 15.7341 8.6841 -9.3936 C 0 0 0 0 0 0 0 0 0 0.7864 -0.4009 -0.0557 C 0 0 0 0 0 0 0 0 0 13.3107 9.9182 -8.8864 C 0 0 0 0 0 0 0 0 0 1.8367 1.6933 -0.1190 C 0 0 0 0 0 0 0 0 0 11.0042 9.7875 -8.4918 C 0 0 0 0 0 0 0 0 0 0.5327 3.6700 0.4549 C 0 0 0 0 0 0 0 0 0 9.7974 11.8286 -7.9306 C 0 0 0 0 0 0 0 0 0 1.4531 -2.5076 0.8736 C 0 0 0 0 0 0 0 0 0 14.8017 8.8162 -10.4058 C 0 0 0 0 0 0 0 0 0 1.3912 -1.1298 0.9575 C 0 0 0 0 0 0 0 0 0 13.5896 9.4298 -10.1543 C 0 0 0 0 0 0 0 0 0 6.6356 5.8588 -3.0589 H 0 0 0 0 0 0 0 0 0 5.7183 7.3268 -2.6442 H 0 0 0 0 0 0 0 0 0 5.9196 6.0792 -5.4227 H 0 0 0 0 0 0 0 0 0 5.0023 7.5471 -5.0080 H 0 0 0 0 0 0 0 0 0 3.6243 6.2298 -3.3930 H 0 0 0 0 0 0 0 0 0 4.5416 4.7618 -3.8077 H 0 0 0 0 0 0 0 0 0 7.0962 8.6441 -4.2593 H 0 0 0 0 0 0 0 0 0 8.0135 7.1762 -4.6740 H 0 0 0 0 0 0 0 0 0 5.2577 4.5415 -1.4439 H 0 0 0 0 0 0 0 0 0 4.3403 6.0094 -1.0292 H 0 0 0 0 0 0 0 0 0 7.2975 7.3965 -7.0377 H 0 0 0 0 0 0 0 0 0 6.3802 8.8645 -6.6230 H 0 0 0 0 0 0 0 0 0 2.2464 4.9124 -1.7779 H 0 0 0 0 0 0 0 0 0 3.1637 3.4445 -2.1926 H 0 0 0 0 0 0 0 0 0 8.4741 9.9615 -5.8743 H 0 0 0 0 0 0 0 0 0 9.3914 8.4935 -6.2890 H 0 0 0 0 0 0 0 0 0 2.9624 4.6921 0.5858 H 0 0 0 0 0 0 0 0 0 3.8797 3.2242 0.1711 H 0 0 0 0 0 0 0 0 0 7.7581 10.1818 -8.2381 H 0 0 0 0 0 0 0 0 0 8.6754 8.7139 -8.6528 H 0 0 0 0 0 0 0 0 0 1.5133 -2.8486 -3.4989 H 0 0 0 0 0 0 0 0 0 0.0249 -3.1498 -4.4274 H 0 0 0 0 0 0 0 0 0 0.2988 -1.5596 -3.6761 H 0 0 0 0 0 0 0 0 0 -0.5197 -4.8871 -1.2844 H 0 0 0 0 0 0 0 0 0 -0.4450 -5.0600 -3.0544 H 0 0 0 0 0 0 0 0 0 1.0435 -4.7588 -2.1260 H 0 0 0 0 0 0 0 0 0 -1.8080 -1.7325 -2.5420 H 0 0 0 0 0 0 0 0 0 -2.0819 -3.3227 -3.2932 H 0 0 0 0 0 0 0 0 0 -2.1566 -3.1498 -1.5232 H 0 0 0 0 0 0 0 0 0 15.5435 7.2586 -6.3732 H 0 0 0 0 0 0 0 0 0 16.5621 8.1405 -5.2100 H 0 0 0 0 0 0 0 0 0 14.9425 8.7550 -5.6196 H 0 0 0 0 0 0 0 0 0 18.0183 8.9268 -8.4432 H 0 0 0 0 0 0 0 0 0 18.3277 8.2391 -6.8309 H 0 0 0 0 0 0 0 0 0 17.3092 7.3572 -7.9940 H 0 0 0 0 0 0 0 0 0 15.8983 10.8703 -6.2250 H 0 0 0 0 0 0 0 0 0 17.5178 10.2559 -5.8153 H 0 0 0 0 0 0 0 0 0 17.2084 10.9435 -7.4277 H 0 0 0 0 0 0 0 0 0 -0.2215 -0.4918 -1.9443 H 0 0 0 0 0 0 0 0 0 14.0330 10.1635 -6.8841 H 0 0 0 0 0 0 0 0 0 0.9664 -4.2362 -0.2854 H 0 0 0 0 0 0 0 0 0 16.6811 8.2045 -9.5923 H 0 0 0 0 0 0 0 0 0 -0.2530 2.9178 0.5245 H 0 0 0 0 0 0 0 0 0 0.6497 4.1636 1.4196 H 0 0 0 0 0 0 0 0 0 0.2632 4.4081 -0.3006 H 0 0 0 0 0 0 0 0 0 10.7885 12.2523 -8.0931 H 0 0 0 0 0 0 0 0 0 9.0913 12.2777 -8.6290 H 0 0 0 0 0 0 0 0 0 9.4778 12.0333 -6.9088 H 0 0 0 0 0 0 0 0 0 1.9199 -3.0759 1.6644 H 0 0 0 0 0 0 0 0 0 15.0212 8.4398 -11.3940 H 0 0 0 0 0 0 0 0 0 1.8098 -0.6212 1.8134 H 0 0 0 0 0 0 0 0 0 12.8616 9.5328 -10.9453 H 0 0 0 0 0 0 0 0 0 1 31 1 0 2 0 0 1 33 1 0 2 0 0 2 32 1 0 2 0 0 2 34 1 0 2 0 0 3 33 2 0 2 0 0 4 34 2 0 2 0 0 5 19 1 0 2 0 0 5 21 1 0 2 0 0 5 22 1 0 2 0 0 5 23 1 0 2 0 0 6 20 1 0 2 0 0 6 24 1 0 2 0 0 6 25 1 0 2 0 0 6 26 1 0 2 0 0 7 17 1 0 2 0 0 7 33 1 0 2 0 0 7 35 1 0 2 0 0 8 18 1 0 2 0 0 8 34 1 0 2 0 0 8 36 1 0 2 0 0 9 10 1 0 2 0 0 9 11 1 0 2 0 0 9 41 1 0 2 0 0 9 42 1 0 2 0 0 10 12 1 0 2 0 0 10 43 1 0 2 0 0 10 44 1 0 2 0 0 11 13 1 0 2 0 0 11 45 1 0 2 0 0 11 46 1 0 2 0 0 12 14 1 0 2 0 0 12 47 1 0 2 0 0 12 48 1 0 2 0 0 13 15 1 0 2 0 0 13 49 1 0 2 0 0 13 50 1 0 2 0 0 14 16 1 0 2 0 0 14 51 1 0 2 0 0 14 52 1 0 2 0 0 15 17 1 0 2 0 0 15 53 1 0 2 0 0 15 54 1 0 2 0 0 16 18 1 0 2 0 0 16 55 1 0 2 0 0 16 56 1 0 2 0 0 17 57 1 0 2 0 0 17 58 1 0 2 0 0 18 59 1 0 2 0 0 18 60 1 0 2 0 0 19 27 2 0 2 0 0 19 29 1 0 2 0 0 20 28 2 0 2 0 0 20 30 1 0 2 0 0 21 61 1 0 2 0 0 21 62 1 0 2 0 0 21 63 1 0 2 0 0 22 64 1 0 2 0 0 22 65 1 0 2 0 0 22 66 1 0 2 0 0 23 67 1 0 2 0 0 23 68 1 0 2 0 0 23 69 1 0 2 0 0 24 70 1 0 2 0 0 24 71 1 0 2 0 0 24 72 1 0 2 0 0 25 73 1 0 2 0 0 25 74 1 0 2 0 0 25 75 1 0 2 0 0 26 76 1 0 2 0 0 26 77 1 0 2 0 0 26 78 1 0 2 0 0 27 31 1 0 2 0 0 27 79 1 0 2 0 0 28 32 1 0 2 0 0 28 80 1 0 2 0 0 29 37 2 0 2 0 0 29 81 1 0 2 0 0 30 38 2 0 2 0 0 30 82 1 0 2 0 0 31 39 2 0 2 0 0 32 40 2 0 2 0 0 35 83 1 0 2 0 0 35 84 1 0 2 0 0 35 85 1 0 2 0 0 36 86 1 0 2 0 0 36 87 1 0 2 0 0 36 88 1 0 2 0 0 37 39 1 0 2 0 0 37 89 1 0 2 0 0 38 40 1 0 2 0 0 38 90 1 0 2 0 0 39 91 1 0 2 0 0 40 92 1 0 2 0 0 M END > DEMECARIUM > DISCONTINUED > 261 $$$$ edesign 46 49 0 0 0 0 0 0 0 0999 -0.0187 1.5258 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7513 -0.5271 1.2568 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4159 -0.5376 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 -0.5030 -1.1539 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1742 0.1967 2.4596 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2064 -0.1907 0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0780 0.0995 1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8026 0.4140 -2.2482 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3044 -0.5722 -0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3021 -0.2086 2.5804 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9159 -0.2370 3.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9428 0.5486 3.7501 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3694 0.5445 4.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 0.3436 4.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3964 0.1302 3.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6629 0.0125 6.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9718 0.5117 5.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1142 -0.1564 6.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6028 -0.7971 7.2092 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2546 1.2747 2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3607 -1.2772 2.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6141 -1.6034 1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9294 1.6117 3.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 1.9031 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 1.8868 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 1.8773 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9626 -0.2595 -0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3999 -1.6223 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5324 -1.4918 -1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4004 0.8725 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8930 -0.7918 1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1259 1.1793 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0911 -0.2899 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3623 0.0511 -2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6987 -1.5830 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9456 0.1360 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7652 -1.3042 3.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9804 -0.0321 3.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 0.1775 5.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5910 1.6046 4.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9791 0.6184 3.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4684 -0.9500 3.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0231 -0.1319 7.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9392 1.5939 5.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0001 0.1592 5.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 23 1 0 0 0 0 4 8 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 30 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 M END > NANDROLONE > 262 $$$$ edesign 22 22 0 0 0 0 0 0 0 0999 -0.0176 1.4498 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8741 3.8727 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3835 1.8910 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4367 3.4201 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5219 4.0868 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 4.0793 1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8404 4.5019 -1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8615 4.4946 1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5109 4.7035 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4197 1.7391 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4041 -0.2934 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9603 -0.3071 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8928 1.5053 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8758 1.5148 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 3.7963 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9274 3.8058 -0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 3.9293 -2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0355 3.9167 2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3467 4.6685 -2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3840 4.6563 2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5410 5.0279 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 7 9 2 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > PHENELZINE > 263 $$$$ edesign 44 46 0 0 0 0 0 0 0 0999 -0.0173 1.4248 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8577 -2.4546 3.2818 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3965 1.9464 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7462 1.9240 -1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0207 -0.4244 1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6814 -1.7797 1.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4708 -0.5689 1.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5571 -2.2754 2.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4826 -1.1277 3.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8987 -2.9221 4.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5182 3.0682 -1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.0419 0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3563 1.3259 -0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6382 1.2409 -2.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0318 3.5204 0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6531 1.8044 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1868 3.5261 -2.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3068 1.6988 -3.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9903 2.9031 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0830 2.8400 -3.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5275 1.7763 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4937 0.3133 1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 -1.6701 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 -2.4978 0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0036 -1.2504 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9567 0.4067 1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0783 -3.2272 3.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0037 -1.5445 3.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9285 -0.4574 3.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5120 -1.2073 3.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3487 -2.2261 5.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4431 -3.9102 4.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9346 -2.9770 5.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5992 3.6042 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 3.5241 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 0.4672 -1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0312 0.3496 -2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2960 4.3767 1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 1.3194 -1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7905 4.4196 -2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2221 1.1653 -4.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0035 3.2769 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6057 3.1976 -4.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 22 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 9 1 0 0 0 0 3 6 1 0 0 0 0 4 13 2 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 15 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 18 2 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 14 17 2 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 16 20 2 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > DIPHENYLPYRALINE > DISCONTINUED > 264 $$$$ edesign 28 29 0 0 0 0 0 0 0 0999 V2000 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8382 1.3059 5.3950 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3162 3.8560 4.4384 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4228 3.7831 5.7147 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7248 1.9188 5.4951 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1253 2.2617 0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3591 0.5637 5.2084 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0209 0.8172 6.0129 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5211 3.1076 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9407 1.8755 -1.3021 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4037 2.6518 6.2565 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9688 1.8876 1.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0959 2.6806 1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3240 1.8427 3.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4421 2.6419 3.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5867 1.4679 2.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6453 3.1673 -1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8296 3.0598 2.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2408 3.0574 4.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2883 0.8460 2.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 3.3514 -2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9176 3.9687 -1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7041 3.6833 2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4463 3.3798 -0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0103 1.3285 -2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 3.5280 5.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1027 2.5638 7.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 8 2 0 0 0 0 2 9 2 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 20 1 0 0 0 0 4 20 1 0 0 0 0 5 20 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 10 25 1 0 0 0 0 11 18 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 M END > HYDROFLUMETHIAZIDE > 265 $$$$ edesign 41 44 0 0 0 0 0 0 0 0 0 0.4778 2.2458 -0.0018 S 0 0 0 0 0 0 0 0 0 3.1888 1.8740 5.0268 N 0 0 0 0 0 0 0 0 0 2.1903 0.1085 1.2033 N 0 0 0 0 0 0 0 0 0 2.0150 0.2654 3.6377 C 0 0 0 0 0 0 0 0 0 2.4397 -0.3835 4.9750 C 0 0 0 0 0 0 0 0 0 2.5019 1.7237 3.7256 C 0 0 0 0 0 0 0 0 0 2.6046 0.8369 5.9153 C 0 0 0 0 0 0 0 0 0 2.6873 -0.4490 2.4636 C 0 0 0 0 0 0 0 0 0 2.7803 3.1756 5.5719 C 0 0 0 0 0 0 0 0 0 0.9927 -0.3643 0.6503 C 0 0 0 0 0 0 0 0 0 2.9116 1.1158 0.5483 C 0 0 0 0 0 0 0 0 0 0.1021 0.5248 0.0478 C 0 0 0 0 0 0 0 0 0 2.2373 2.1718 -0.0656 C 0 0 0 0 0 0 0 0 0 0.6898 -1.7152 0.6978 C 0 0 0 0 0 0 0 0 0 4.2953 1.0657 0.5062 C 0 0 0 0 0 0 0 0 0 -1.0757 0.0529 -0.5082 C 0 0 0 0 0 0 0 0 0 2.9525 3.1597 -0.7225 C 0 0 0 0 0 0 0 0 0 -0.4905 -2.1791 0.1426 C 0 0 0 0 0 0 0 0 0 5.0034 2.0581 -0.1498 C 0 0 0 0 0 0 0 0 0 -1.3688 -1.2991 -0.4600 C 0 0 0 0 0 0 0 0 0 4.3349 3.0999 -0.7635 C 0 0 0 0 0 0 0 0 0 0.9308 0.2344 3.5296 H 0 0 0 0 0 0 0 0 0 1.6618 -1.0521 5.3436 H 0 0 0 0 0 0 0 0 0 3.3850 -0.9145 4.8630 H 0 0 0 0 0 0 0 0 0 1.6510 2.4030 3.6742 H 0 0 0 0 0 0 0 0 0 3.1970 1.9328 2.9125 H 0 0 0 0 0 0 0 0 0 3.2859 0.6030 6.7333 H 0 0 0 0 0 0 0 0 0 1.6371 1.1600 6.2994 H 0 0 0 0 0 0 0 0 0 2.4569 -1.5135 2.5059 H 0 0 0 0 0 0 0 0 0 3.7666 -0.3083 2.5226 H 0 0 0 0 0 0 0 0 0 1.6981 3.1922 5.7005 H 0 0 0 0 0 0 0 0 0 3.2633 3.3334 6.5362 H 0 0 0 0 0 0 0 0 0 3.0766 3.9669 4.8833 H 0 0 0 0 0 0 0 0 0 1.3739 -2.4060 1.1680 H 0 0 0 0 0 0 0 0 0 4.8214 0.2530 0.9849 H 0 0 0 0 0 0 0 0 0 -1.7645 0.7391 -0.9785 H 0 0 0 0 0 0 0 0 0 2.4322 3.9754 -1.2023 H 0 0 0 0 0 0 0 0 0 -0.7254 -3.2325 0.1804 H 0 0 0 0 0 0 0 0 0 6.0822 2.0181 -0.1815 H 0 0 0 0 0 0 0 0 0 -2.2867 -1.6670 -0.8942 H 0 0 0 0 0 0 0 0 0 4.8923 3.8694 -1.2769 H 0 0 0 0 0 0 0 0 0 1 12 1 0 2 0 0 1 13 1 0 2 0 0 2 6 1 0 2 0 0 2 7 1 0 2 0 0 2 9 1 0 2 0 0 3 8 1 0 2 0 0 3 10 1 0 2 0 0 3 11 1 0 2 0 0 4 5 1 0 2 0 0 4 6 1 0 2 0 0 4 8 1 0 2 0 0 4 22 1 0 2 0 0 5 7 1 0 2 0 0 5 23 1 0 2 0 0 5 24 1 0 2 0 0 6 25 1 0 2 0 0 6 26 1 0 2 0 0 7 27 1 0 2 0 0 7 28 1 0 2 0 0 8 29 1 0 2 0 0 8 30 1 0 2 0 0 9 31 1 0 2 0 0 9 32 1 0 2 0 0 9 33 1 0 2 0 0 10 12 1 0 2 0 0 10 14 2 0 2 0 0 11 13 1 0 2 0 0 11 15 2 0 2 0 0 12 16 2 0 2 0 0 13 17 2 0 2 0 0 14 18 1 0 2 0 0 14 34 1 0 2 0 0 15 19 1 0 2 0 0 15 35 1 0 2 0 0 16 20 1 0 2 0 0 16 36 1 0 2 0 0 17 21 1 0 2 0 0 17 37 1 0 2 0 0 18 20 2 0 2 0 0 18 38 1 0 2 0 0 19 21 2 0 2 0 0 19 39 1 0 2 0 0 20 40 1 0 2 0 0 21 41 1 0 2 0 0 M END > METHDILAZINE > DISCONTINUED > 266 $$$$ edesign 30 31 0 0 0 0 0 0 0 0999 V2000 -0.0143 1.2049 0.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8235 -2.1782 -0.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0946 -4.1753 -0.0316 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7118 -2.8640 -0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1377 -4.9749 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2142 -6.4402 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3873 -7.1189 1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -7.1068 -1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2276 -0.4662 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 -1.8900 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7102 -8.4630 1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 -8.4509 -1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0795 0.6732 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2227 1.7204 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8594 -9.1284 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 3.1824 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 -4.7466 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7309 -4.7366 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5412 -4.3394 -0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2708 -6.5990 2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2183 -6.5777 -2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2305 -2.6340 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1592 0.6969 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8462 -8.9931 2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7933 -8.9719 -2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1120 -10.1784 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6795 3.7842 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 3.4054 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1660 3.4151 -0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 20 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 8 21 1 0 0 0 0 9 13 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 12 16 2 0 0 0 0 12 25 1 0 0 0 0 13 16 1 0 0 0 0 13 26 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 M END > ISOCARBOXAZID > 267 $$$$ edesign 38 37 0 0 0 0 0 0 0 0 0 -0.1011 2.0286 0.1556 S 0 0 0 0 0 0 0 0 0 0.3119 -0.0482 0.0516 P 0 0 0 0 0 0 0 0 0 1.0848 -0.3735 -1.3228 O 0 0 0 0 0 0 0 0 0 1.2345 -0.4750 1.3001 O 0 0 0 0 0 0 0 0 0 -0.9583 -0.8066 0.0948 O 0 0 0 0 0 0 0 0 0 3.6547 3.0412 -0.9924 N 0 3 0 0 0 0 0 0 0 2.2505 2.6253 -1.1074 C 0 0 0 0 0 0 0 0 0 4.3869 2.0707 -0.1678 C 0 0 0 0 0 0 0 0 0 4.2588 3.1014 -2.3301 C 0 0 0 0 0 0 0 0 0 3.7228 4.3674 -0.3643 C 0 0 0 0 0 0 0 0 0 1.5878 2.6803 0.2705 C 0 0 0 0 0 0 0 0 0 0.1750 -0.0853 -2.3864 C 0 0 0 0 0 0 0 0 0 0.4579 -0.2600 2.4802 C 0 0 0 0 0 0 0 0 0 0.8508 -0.3747 -3.7282 C 0 0 0 0 0 0 0 0 0 1.2355 -0.7578 3.7002 C 0 0 0 0 0 0 0 0 0 1.7276 3.2961 -1.7891 H 0 0 0 0 0 0 0 0 0 2.2037 1.6068 -1.4928 H 0 0 0 0 0 0 0 0 0 4.3364 1.0867 -0.6338 H 0 0 0 0 0 0 0 0 0 5.4288 2.3793 -0.0824 H 0 0 0 0 0 0 0 0 0 3.9387 2.0261 0.8248 H 0 0 0 0 0 0 0 0 0 3.7716 3.8824 -2.9140 H 0 0 0 0 0 0 0 0 0 5.3216 3.3253 -2.2391 H 0 0 0 0 0 0 0 0 0 4.1313 2.1412 -2.8299 H 0 0 0 0 0 0 0 0 0 3.2746 4.3228 0.6283 H 0 0 0 0 0 0 0 0 0 4.7647 4.6760 -0.2789 H 0 0 0 0 0 0 0 0 0 3.1795 5.0875 -0.9762 H 0 0 0 0 0 0 0 0 0 1.5559 3.7132 0.6173 H 0 0 0 0 0 0 0 0 0 2.1625 2.0783 0.9743 H 0 0 0 0 0 0 0 0 0 -0.7126 -0.7097 -2.2845 H 0 0 0 0 0 0 0 0 0 -0.1129 0.9652 -2.3437 H 0 0 0 0 0 0 0 0 0 0.2516 0.8046 2.5904 H 0 0 0 0 0 0 0 0 0 -0.4822 -0.8059 2.4009 H 0 0 0 0 0 0 0 0 0 0.1569 -0.1549 -4.5395 H 0 0 0 0 0 0 0 0 0 1.7384 0.2497 -3.8301 H 0 0 0 0 0 0 0 0 0 1.1387 -1.4251 -3.7709 H 0 0 0 0 0 0 0 0 0 2.1327 -0.1527 3.8309 H 0 0 0 0 0 0 0 0 0 0.6092 -0.6756 4.5885 H 0 0 0 0 0 0 0 0 0 1.5185 -1.7997 3.5503 H 0 0 0 0 0 0 0 0 0 1 2 1 0 2 0 0 1 11 1 0 2 0 0 2 3 1 0 2 0 0 2 4 1 0 2 0 0 2 5 2 0 2 0 0 3 12 1 0 2 0 0 4 13 1 0 2 0 0 6 7 1 0 2 0 0 6 8 1 0 2 0 0 6 9 1 0 2 0 0 6 10 1 0 2 0 0 7 11 1 0 2 0 0 7 16 1 0 2 0 0 7 17 1 0 2 0 0 8 18 1 0 2 0 0 8 19 1 0 2 0 0 8 20 1 0 2 0 0 9 21 1 0 2 0 0 9 22 1 0 2 0 0 9 23 1 0 2 0 0 10 24 1 0 2 0 0 10 25 1 0 2 0 0 10 26 1 0 2 0 0 11 27 1 0 2 0 0 11 28 1 0 2 0 0 12 14 1 0 2 0 0 12 29 1 0 2 0 0 12 30 1 0 2 0 0 13 15 1 0 2 0 0 13 31 1 0 2 0 0 13 32 1 0 2 0 0 14 33 1 0 2 0 0 14 34 1 0 2 0 0 14 35 1 0 2 0 0 15 36 1 0 2 0 0 15 37 1 0 2 0 0 15 38 1 0 2 0 0 M END > ECHOTHIOPHATE > 268 $$$$ edesign 57 60 0 0 0 0 0 0 0 0 0 2.3730 1.5607 -0.1066 N 0 3 0 0 0 0 0 0 0 -1.9281 7.1236 0.0586 N 0 0 0 0 0 0 0 0 0 -0.6053 7.4573 -0.0129 C 0 0 0 0 0 0 0 0 0 -0.8202 5.2124 0.0212 C 0 0 0 0 0 0 0 0 0 -2.0666 5.7713 0.0827 C 0 0 0 0 0 0 0 0 0 0.1281 6.3298 -0.0359 C 0 0 0 0 0 0 0 0 0 2.7081 0.2715 -0.2065 C 0 0 0 0 0 0 0 0 0 -0.4948 3.7770 0.0217 C 0 0 0 0 0 0 0 0 0 1.1087 1.9473 -0.1584 C 0 0 0 0 0 0 0 0 0 1.6992 -0.7111 -0.3714 C 0 0 0 0 0 0 0 0 0 0.7883 3.3781 -0.0439 C 0 0 0 0 0 0 0 0 0 3.3878 -2.4193 -0.4145 C 0 0 0 0 0 0 0 0 0 2.0575 -2.0628 -0.4748 C 0 0 0 0 0 0 0 0 0 4.0560 -0.1284 -0.1496 C 0 0 0 0 0 0 0 0 0 -2.9867 8.0406 0.1061 C 0 0 0 0 0 0 0 0 0 3.7495 -3.7645 -0.5180 N 0 0 0 0 0 0 0 0 0 4.3794 -1.4447 -0.2524 C 0 0 0 0 0 0 0 0 0 0.3483 -0.3088 -0.4283 C 0 0 0 0 0 0 0 0 0 0.0635 1.0182 -0.3212 C 0 0 0 0 0 0 0 0 0 3.4249 2.5650 0.0696 C 0 0 0 0 0 0 0 0 0 -0.0570 8.8603 -0.0593 C 0 0 0 0 0 0 0 0 0 -3.3693 5.0180 0.1638 C 0 0 0 0 0 0 0 0 0 5.1640 -4.1394 -0.5879 C 0 0 0 0 0 0 0 0 0 2.7143 -4.8004 -0.5565 C 0 0 0 0 0 0 0 0 0 -3.1203 8.8930 1.1939 C 0 0 0 0 0 0 0 0 0 -3.9008 8.1025 -0.9371 C 0 0 0 0 0 0 0 0 0 -4.9431 9.0074 -0.8874 C 0 0 0 0 0 0 0 0 0 -4.1648 9.7957 1.2379 C 0 0 0 0 0 0 0 0 0 -5.0768 9.8511 0.2000 C 0 0 0 0 0 0 0 0 0 1.2045 6.2608 -0.0898 H 0 0 0 0 0 0 0 0 0 -1.2862 3.0439 0.0746 H 0 0 0 0 0 0 0 0 0 1.5832 4.1086 -0.0125 H 0 0 0 0 0 0 0 0 0 1.2968 -2.8191 -0.6003 H 0 0 0 0 0 0 0 0 0 4.8336 0.6105 -0.0245 H 0 0 0 0 0 0 0 0 0 5.4164 -1.7430 -0.2074 H 0 0 0 0 0 0 0 0 0 -0.4406 -1.0356 -0.5536 H 0 0 0 0 0 0 0 0 0 -0.9612 1.3571 -0.3607 H 0 0 0 0 0 0 0 0 0 3.8168 2.8556 -0.9051 H 0 0 0 0 0 0 0 0 0 3.0113 3.4403 0.5706 H 0 0 0 0 0 0 0 0 0 4.2292 2.1464 0.6745 H 0 0 0 0 0 0 0 0 0 0.1272 9.2121 0.9558 H 0 0 0 0 0 0 0 0 0 0.8770 8.8670 -0.6213 H 0 0 0 0 0 0 0 0 0 -0.7786 9.5165 -0.5459 H 0 0 0 0 0 0 0 0 0 -3.7400 4.8239 -0.8427 H 0 0 0 0 0 0 0 0 0 -3.2104 4.0719 0.6812 H 0 0 0 0 0 0 0 0 0 -4.0998 5.6135 0.7115 H 0 0 0 0 0 0 0 0 0 5.7822 -3.2515 -0.4553 H 0 0 0 0 0 0 0 0 0 5.3884 -4.8592 0.1993 H 0 0 0 0 0 0 0 0 0 5.3738 -4.5864 -1.5596 H 0 0 0 0 0 0 0 0 0 1.7311 -4.3307 -0.5847 H 0 0 0 0 0 0 0 0 0 2.8488 -5.4155 -1.4463 H 0 0 0 0 0 0 0 0 0 2.7929 -5.4258 0.3327 H 0 0 0 0 0 0 0 0 0 -2.4085 8.8500 2.0050 H 0 0 0 0 0 0 0 0 0 -3.7967 7.4441 -1.7868 H 0 0 0 0 0 0 0 0 0 -5.6542 9.0563 -1.6987 H 0 0 0 0 0 0 0 0 0 -4.2692 10.4590 2.0838 H 0 0 0 0 0 0 0 0 0 -5.8927 10.5578 0.2367 H 0 0 0 0 0 0 0 0 0 1 7 2 0 2 0 0 1 9 1 0 2 0 0 1 20 1 0 2 0 0 2 5 1 0 2 0 0 2 15 1 0 2 0 0 2 3 1 0 2 0 0 3 6 2 0 2 0 0 3 21 1 0 2 0 0 4 8 1 0 2 0 0 4 5 2 0 2 0 0 4 6 1 0 2 0 0 5 22 1 0 2 0 0 6 30 1 0 2 0 0 7 10 1 0 2 0 0 7 14 1 0 2 0 0 8 11 2 0 2 0 0 8 31 1 0 2 0 0 9 11 1 0 2 0 0 9 19 2 0 2 0 0 10 13 1 0 2 0 0 10 18 2 0 2 0 0 11 32 1 0 2 0 0 12 17 1 0 2 0 0 12 16 1 0 2 0 0 12 13 2 0 2 0 0 13 33 1 0 2 0 0 14 17 2 0 2 0 0 14 34 1 0 2 0 0 15 25 1 0 2 0 0 15 26 2 0 2 0 0 16 23 1 0 2 0 0 16 24 1 0 2 0 0 17 35 1 0 2 0 0 18 19 1 0 2 0 0 18 36 1 0 2 0 0 19 37 1 0 2 0 0 20 38 1 0 2 0 0 20 39 1 0 2 0 0 20 40 1 0 2 0 0 21 41 1 0 2 0 0 21 42 1 0 2 0 0 21 43 1 0 2 0 0 22 44 1 0 2 0 0 22 45 1 0 2 0 0 22 46 1 0 2 0 0 23 47 1 0 2 0 0 23 48 1 0 2 0 0 23 49 1 0 2 0 0 24 50 1 0 2 0 0 24 51 1 0 2 0 0 24 52 1 0 2 0 0 25 28 2 0 2 0 0 25 53 1 0 2 0 0 26 27 1 0 2 0 0 26 54 1 0 2 0 0 27 29 2 0 2 0 0 27 55 1 0 2 0 0 28 29 1 0 2 0 0 28 56 1 0 2 0 0 29 57 1 0 2 0 0 M END > PYRVINIUM > DISCONTINUED > 269 $$$$ edesign 52 55 0 0 0 0 0 0 0 0 0 0.4228 1.1973 -0.7131 O 0 0 0 0 0 0 0 0 0 0.5839 -2.0255 -3.2003 N 0 0 0 0 0 0 0 0 0 -1.4312 -0.0311 0.2325 C 0 0 0 0 0 0 0 0 0 -2.2242 0.0689 -1.1094 C 0 0 0 0 0 0 0 0 0 -2.8673 1.9391 0.0398 C 0 0 0 0 0 0 0 0 0 -1.8665 1.2349 1.0105 C 0 0 0 0 0 0 0 0 0 -3.5757 0.6869 -0.5951 C 0 0 0 0 0 0 0 0 0 0.0759 -0.0092 -0.0303 C 0 0 0 0 0 0 0 0 0 -1.6245 1.2962 -1.8065 C 0 0 0 0 0 0 0 0 0 -1.9951 2.3738 -1.1443 C 0 0 0 0 0 0 0 0 0 0.4606 -1.2124 -0.8936 C 0 0 0 0 0 0 0 0 0 0.8156 -0.0748 1.2810 C 0 0 0 0 0 0 0 0 0 0.0875 -0.9344 -2.3512 C 0 0 0 0 0 0 0 0 0 1.5650 1.0060 1.7066 C 0 0 0 0 0 0 0 0 0 0.7400 -1.2136 2.0609 C 0 0 0 0 0 0 0 0 0 -0.0070 -1.8283 -4.5283 C 0 0 0 0 0 0 0 0 0 2.0316 -1.8308 -3.3335 C 0 0 0 0 0 0 0 0 0 0.4720 -2.9292 -5.4766 C 0 0 0 0 0 0 0 0 0 2.6229 -2.9318 -4.2159 C 0 0 0 0 0 0 0 0 0 1.9959 -2.8503 -5.6112 C 0 0 0 0 0 0 0 0 0 2.2435 0.9458 2.9095 C 0 0 0 0 0 0 0 0 0 1.4185 -1.2738 3.2638 C 0 0 0 0 0 0 0 0 0 2.1723 -0.1950 3.6869 C 0 0 0 0 0 0 0 0 0 -1.7130 -0.9318 0.7779 H 0 0 0 0 0 0 0 0 0 -2.2974 -0.8467 -1.6963 H 0 0 0 0 0 0 0 0 0 -3.5157 2.6962 0.4808 H 0 0 0 0 0 0 0 0 0 -2.3638 0.9608 1.9409 H 0 0 0 0 0 0 0 0 0 -1.0083 1.8771 1.2082 H 0 0 0 0 0 0 0 0 0 -4.2484 0.9560 -1.4094 H 0 0 0 0 0 0 0 0 0 -4.0640 0.0603 0.1513 H 0 0 0 0 0 0 0 0 0 -1.0034 1.2802 -2.6898 H 0 0 0 0 0 0 0 0 0 -1.7298 3.3907 -1.3935 H 0 0 0 0 0 0 0 0 0 1.5344 -1.3840 -0.8198 H 0 0 0 0 0 0 0 0 0 -0.0735 -2.0959 -0.5441 H 0 0 0 0 0 0 0 0 0 0.5376 0.0063 -2.6683 H 0 0 0 0 0 0 0 0 0 -0.9966 -0.8674 -2.4424 H 0 0 0 0 0 0 0 0 0 1.3784 1.1710 -0.8589 H 0 0 0 0 0 0 0 0 0 -1.0936 -1.8645 -4.4504 H 0 0 0 0 0 0 0 0 0 0.2953 -0.8567 -4.9189 H 0 0 0 0 0 0 0 0 0 2.2264 -0.8590 -3.7871 H 0 0 0 0 0 0 0 0 0 2.4946 -1.8688 -2.3474 H 0 0 0 0 0 0 0 0 0 1.6207 1.8973 1.0993 H 0 0 0 0 0 0 0 0 0 0.1507 -2.0562 1.7306 H 0 0 0 0 0 0 0 0 0 0.1919 -3.9031 -5.0750 H 0 0 0 0 0 0 0 0 0 0.0124 -2.7921 -6.4554 H 0 0 0 0 0 0 0 0 0 3.7018 -2.7966 -4.2931 H 0 0 0 0 0 0 0 0 0 2.4077 -3.9058 -3.7763 H 0 0 0 0 0 0 0 0 0 2.3519 -3.6811 -6.2204 H 0 0 0 0 0 0 0 0 0 2.2723 -1.9064 -6.0809 H 0 0 0 0 0 0 0 0 0 2.8296 1.7899 3.2417 H 0 0 0 0 0 0 0 0 0 1.3592 -2.1634 3.8733 H 0 0 0 0 0 0 0 0 0 2.7026 -0.2422 4.6265 H 0 0 0 0 0 0 0 0 0 8 1 1 0 2 0 0 1 37 1 0 2 0 0 2 13 1 0 2 0 0 2 16 1 0 2 0 0 2 17 1 0 2 0 0 3 4 1 0 2 0 0 3 6 1 0 2 0 0 3 8 1 0 2 0 0 3 24 1 0 2 0 0 4 7 1 0 2 0 0 4 9 1 0 2 0 0 4 25 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 10 1 0 2 0 0 5 26 1 0 2 0 0 6 27 1 0 2 0 0 6 28 1 0 2 0 0 7 29 1 0 2 0 0 7 30 1 0 2 0 0 8 11 1 0 2 0 0 8 12 1 0 2 0 0 9 10 2 0 2 0 0 9 31 1 0 2 0 0 10 32 1 0 2 0 0 11 13 1 0 2 0 0 11 33 1 0 2 0 0 11 34 1 0 2 0 0 12 14 2 0 2 0 0 12 15 1 0 2 0 0 13 35 1 0 2 0 0 13 36 1 0 2 0 0 14 21 1 0 2 0 0 14 42 1 0 2 0 0 15 22 2 0 2 0 0 15 43 1 0 2 0 0 16 18 1 0 2 0 0 16 38 1 0 2 0 0 16 39 1 0 2 0 0 17 19 1 0 2 0 0 17 40 1 0 2 0 0 17 41 1 0 2 0 0 18 20 1 0 2 0 0 18 44 1 0 2 0 0 18 45 1 0 2 0 0 19 20 1 0 2 0 0 19 46 1 0 2 0 0 19 47 1 0 2 0 0 20 48 1 0 2 0 0 20 49 1 0 2 0 0 21 23 2 0 2 0 0 21 50 1 0 2 0 0 22 23 1 0 2 0 0 22 51 1 0 2 0 0 23 52 1 0 2 0 0 M END > BIPERIDEN > 270 $$$$ edesign 24 25 0 0 0 0 0 0 0 0 0 -0.0173 1.4271 0.0099 O 0 0 0 0 0 0 0 0 0 1.3074 -0.2499 1.9780 O 0 0 0 0 0 0 0 0 0 3.4018 0.9921 0.8518 O 0 0 0 0 0 0 0 0 0 -2.1261 0.2323 1.1990 O 0 0 0 0 0 0 0 0 0 4.2124 1.7657 -1.1376 O 0 5 0 0 0 0 0 0 0 5.4807 1.8846 0.5440 O 0 0 0 0 0 0 0 0 0 -2.8219 -1.7417 2.1112 O 0 5 0 0 0 0 0 0 0 -4.2395 -0.1872 1.9544 O 0 0 0 0 0 0 0 0 0 4.4120 1.5746 0.0486 N 0 3 0 0 0 0 0 0 0 -3.1083 -0.6046 1.7820 N 0 3 0 0 0 0 0 0 0 1.4062 -0.4034 0.5557 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 2.2846 0.7451 -0.0043 C 0 0 0 0 0 0 0 0 0 -0.9204 -0.5316 1.1305 C 0 0 0 0 0 0 0 0 0 1.3164 1.9458 -0.0001 C 0 0 0 0 0 0 0 0 0 -0.0615 -0.3142 2.3940 C 0 0 0 0 0 0 0 0 0 1.7282 -1.3993 0.2512 H 0 0 0 0 0 0 0 0 0 -0.2135 -0.4289 -0.9784 H 0 0 0 0 0 0 0 0 0 2.6184 0.5178 -1.0168 H 0 0 0 0 0 0 0 0 0 -1.1418 -1.5892 0.9867 H 0 0 0 0 0 0 0 0 0 1.4717 2.5491 -0.8945 H 0 0 0 0 0 0 0 0 0 1.4837 2.5524 0.8899 H 0 0 0 0 0 0 0 0 0 -0.2000 -1.1470 3.0835 H 0 0 0 0 0 0 0 0 0 -0.3454 0.6202 2.8782 H 0 0 0 0 0 0 0 0 0 1 12 1 0 2 0 0 1 15 1 0 2 0 0 2 11 1 0 2 0 0 2 16 1 0 2 0 0 3 9 1 0 2 0 0 13 3 1 0 2 0 0 4 10 1 0 2 0 0 14 4 1 0 2 0 0 5 9 1 0 2 0 0 6 9 2 0 2 0 0 7 10 1 0 2 0 0 8 10 2 0 2 0 0 11 12 1 0 2 0 0 11 13 1 0 2 0 0 11 17 1 0 2 0 0 12 14 1 0 2 0 0 12 18 1 0 2 0 0 13 15 1 0 2 0 0 13 19 1 0 2 0 0 14 16 1 0 2 0 0 14 20 1 0 2 0 0 15 21 1 0 2 0 0 15 22 1 0 2 0 0 16 23 1 0 2 0 0 16 24 1 0 2 0 0 M END > ISOSORBIDE DINITRATE > 271 $$$$ edesign 22 23 0 0 0 0 0 0 0 0 0 -0.0175 1.4382 0.0099 O 0 0 0 0 0 0 0 0 0 0.5583 -0.5227 2.2520 O 0 0 0 0 0 0 0 0 0 2.1530 1.4170 2.2729 O 0 0 0 0 0 0 0 0 0 -1.9376 -1.4875 -0.0703 O 0 0 0 0 0 0 0 0 0 4.1119 2.1727 1.3756 O 0 5 0 0 0 0 0 0 0 3.6842 2.7063 3.3714 O 0 0 0 0 0 0 0 0 0 3.3732 2.1320 2.3432 N 0 3 0 0 0 0 0 0 0 1.1710 -0.3891 0.9530 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 2.0744 0.8625 0.9582 C 0 0 0 0 0 0 0 0 0 -1.2566 -0.5202 0.7313 C 0 0 0 0 0 0 0 0 0 1.3674 1.8446 -0.0011 C 0 0 0 0 0 0 0 0 0 -0.7080 -1.1745 2.0180 C 0 0 0 0 0 0 0 0 0 1.6917 -1.2937 0.6390 H 0 0 0 0 0 0 0 0 0 0.1180 -0.4172 -0.9999 H 0 0 0 0 0 0 0 0 0 3.0699 0.6159 0.5891 H 0 0 0 0 0 0 0 0 0 -1.9221 0.3077 0.9759 H 0 0 0 0 0 0 0 0 0 1.7805 1.7572 -1.0060 H 0 0 0 0 0 0 0 0 0 1.4656 2.8674 0.3628 H 0 0 0 0 0 0 0 0 0 -0.5621 -2.2441 1.8674 H 0 0 0 0 0 0 0 0 0 -1.3861 -0.9970 2.8528 H 0 0 0 0 0 0 0 0 0 -2.7119 -1.7731 0.4338 H 0 0 0 0 0 0 0 0 0 9 1 1 0 2 0 0 1 12 1 0 2 0 0 8 2 1 0 2 0 0 2 13 1 0 2 0 0 3 7 1 0 2 0 0 10 3 1 0 2 0 0 11 4 1 0 2 0 0 4 22 1 0 2 0 0 5 7 1 0 2 0 0 6 7 2 0 2 0 0 8 9 1 0 2 0 0 8 10 1 0 2 0 0 8 14 1 0 2 0 0 9 11 1 0 2 0 0 9 15 1 0 2 0 0 10 12 1 0 2 0 0 10 16 1 0 2 0 0 11 13 1 0 2 0 0 11 17 1 0 2 0 0 12 18 1 0 2 0 0 12 19 1 0 2 0 0 13 20 1 0 2 0 0 13 21 1 0 2 0 0 M END > ISOSORBIDE MONONITRATE > 272 $$$$ edesign 41 42 0 0 0 0 0 0 0 0 0 -2.3654 -0.8895 0.1868 O 0 0 0 0 0 0 0 0 0 -0.2040 2.1231 1.4136 O 0 0 0 0 0 0 0 0 0 -2.1617 1.0882 -0.7978 N 0 0 0 0 0 0 0 0 0 -6.6967 1.6803 -2.6290 N 0 0 0 0 0 0 0 0 0 -2.2997 0.9468 1.6679 C 0 0 0 0 0 0 0 0 0 -2.2781 0.3149 0.2999 C 0 0 0 0 0 0 0 0 0 -2.6326 0.5950 -2.0944 C 0 0 0 0 0 0 0 0 0 -3.0704 0.0651 2.6164 C 0 0 0 0 0 0 0 0 0 -1.5643 2.4218 -0.6944 C 0 0 0 0 0 0 0 0 0 -0.8661 1.1120 2.1761 C 0 0 0 0 0 0 0 0 0 -4.0770 0.9809 -2.2841 C 0 0 0 0 0 0 0 0 0 -4.1990 0.5512 3.2495 C 0 0 0 0 0 0 0 0 0 -2.6520 -1.2317 2.8490 C 0 0 0 0 0 0 0 0 0 -0.0826 2.3473 -1.0685 C 0 0 0 0 0 0 0 0 0 -4.4174 2.1831 -2.8850 C 0 0 0 0 0 0 0 0 0 -5.0970 0.1418 -1.8624 C 0 0 0 0 0 0 0 0 0 -4.9059 -0.2575 4.1195 C 0 0 0 0 0 0 0 0 0 -3.3589 -2.0405 3.7190 C 0 0 0 0 0 0 0 0 0 -4.4845 -1.5527 4.3562 C 0 0 0 0 0 0 0 0 0 -5.7527 2.5030 -3.0425 C 0 0 0 0 0 0 0 0 0 -6.4099 0.5290 -2.0535 C 0 0 0 0 0 0 0 0 0 -2.7793 1.9239 1.6092 H 0 0 0 0 0 0 0 0 0 -2.0316 1.0346 -2.8904 H 0 0 0 0 0 0 0 0 0 -2.5394 -0.4905 -2.1260 H 0 0 0 0 0 0 0 0 0 -2.0767 3.1031 -1.3736 H 0 0 0 0 0 0 0 0 0 -1.6629 2.7858 0.3283 H 0 0 0 0 0 0 0 0 0 -0.3317 0.1680 2.0693 H 0 0 0 0 0 0 0 0 0 -0.8841 1.4025 3.2265 H 0 0 0 0 0 0 0 0 0 -4.5282 1.5631 3.0646 H 0 0 0 0 0 0 0 0 0 -1.7729 -1.6131 2.3507 H 0 0 0 0 0 0 0 0 0 0.4752 3.0857 -0.4925 H 0 0 0 0 0 0 0 0 0 0.2984 1.3504 -0.8470 H 0 0 0 0 0 0 0 0 0 0.0342 2.5527 -2.1326 H 0 0 0 0 0 0 0 0 0 -3.6489 2.8609 -3.2260 H 0 0 0 0 0 0 0 0 0 -4.8685 -0.8025 -1.3907 H 0 0 0 0 0 0 0 0 0 -5.7872 0.1225 4.6147 H 0 0 0 0 0 0 0 0 0 -3.0322 -3.0538 3.9005 H 0 0 0 0 0 0 0 0 0 -5.0366 -2.1844 5.0362 H 0 0 0 0 0 0 0 0 0 0.6644 2.2546 1.8182 H 0 0 0 0 0 0 0 0 0 -6.0262 3.4374 -3.5099 H 0 0 0 0 0 0 0 0 0 -7.2103 -0.1189 -1.7278 H 0 0 0 0 0 0 0 0 0 1 6 2 0 2 0 0 2 10 1 0 2 0 0 2 39 1 0 2 0 0 3 6 1 0 2 0 0 3 7 1 0 2 0 0 3 9 1 0 2 0 0 4 20 2 0 2 0 0 4 21 1 0 2 0 0 5 6 1 0 2 0 0 5 8 1 0 2 0 0 5 10 1 0 2 0 0 5 22 1 0 2 0 0 7 11 1 0 2 0 0 7 23 1 0 2 0 0 7 24 1 0 2 0 0 8 12 2 0 2 0 0 8 13 1 0 2 0 0 9 14 1 0 2 0 0 9 25 1 0 2 0 0 9 26 1 0 2 0 0 10 27 1 0 2 0 0 10 28 1 0 2 0 0 11 15 2 0 2 0 0 11 16 1 0 2 0 0 12 17 1 0 2 0 0 12 29 1 0 2 0 0 13 18 2 0 2 0 0 13 30 1 0 2 0 0 14 31 1 0 2 0 0 14 32 1 0 2 0 0 14 33 1 0 2 0 0 15 20 1 0 2 0 0 15 34 1 0 2 0 0 16 21 2 0 2 0 0 16 35 1 0 2 0 0 17 19 2 0 2 0 0 17 36 1 0 2 0 0 18 19 1 0 2 0 0 18 37 1 0 2 0 0 19 38 1 0 2 0 0 20 40 1 0 2 0 0 21 41 1 0 2 0 0 M END > TROPICAMIDE > 273 $$$$ edesign 40 41 0 0 0 0 0 0 0 0999 0.6192 1.1406 -1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4925 0.2986 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6883 -0.4325 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7038 3.0854 -2.0116 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9387 1.8182 -1.3113 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3274 1.3490 -1.7745 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8851 0.2266 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 -1.8184 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4423 2.0151 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8668 3.9075 -1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9968 3.7688 -2.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0236 -1.8781 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 0.9059 -2.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0491 -0.4978 0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8344 -2.5371 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9138 1.7308 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6284 -2.5374 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9312 2.9639 -3.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1681 1.5835 -2.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 0.1995 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3374 3.9815 -0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 4.9045 -1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1156 3.4464 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8468 4.7614 -2.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4436 3.8629 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9351 -2.4424 0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9674 -0.0431 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3247 0.7277 -3.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9801 0.0141 0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8177 -3.6152 0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2313 2.1447 -0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6135 2.0361 1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9172 2.0996 0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0855 -2.8370 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4312 -3.4221 -0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3054 -1.8732 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4749 2.8479 -4.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8824 3.4869 -3.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6911 1.6951 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7668 0.9762 -3.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 13 1 0 0 0 0 5 9 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 15 2 0 0 0 0 8 17 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 18 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 15 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 19 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > MEPIVACAINE > 274 $$$$ edesign 40 41 0 0 0 0 0 0 0 0 0 1.8224 -2.2834 -0.7494 Cl 0 0 0 0 0 0 0 0 0 -0.7101 1.1947 0.3148 O 0 0 0 0 0 0 0 0 0 -2.5492 -1.6319 -2.2860 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -0.9811 -1.0673 -0.4917 C 0 0 0 0 0 0 0 0 0 -1.6052 -0.6111 -1.8120 C 0 0 0 0 0 0 0 0 0 1.0165 0.2809 -1.0753 C 0 0 0 0 0 0 0 0 0 0.7071 -0.5060 1.2358 C 0 0 0 0 0 0 0 0 0 1.8920 -0.7108 -1.4813 C 0 0 0 0 0 0 0 0 0 1.0690 1.5310 -1.6620 C 0 0 0 0 0 0 0 0 0 1.6312 0.2965 1.8784 C 0 0 0 0 0 0 0 0 0 0.4255 -1.7666 1.7281 C 0 0 0 0 0 0 0 0 0 -3.7603 -1.5006 -1.4650 C 0 0 0 0 0 0 0 0 0 -2.9248 -1.2562 -3.6555 C 0 0 0 0 0 0 0 0 0 2.8230 -0.4484 -2.4702 C 0 0 0 0 0 0 0 0 0 1.9994 1.7925 -2.6507 C 0 0 0 0 0 0 0 0 0 2.2779 -0.1639 3.0101 C 0 0 0 0 0 0 0 0 0 1.0721 -2.2270 2.8598 C 0 0 0 0 0 0 0 0 0 2.8782 0.8042 -3.0523 C 0 0 0 0 0 0 0 0 0 2.0001 -1.4266 3.4994 C 0 0 0 0 0 0 0 0 0 -0.4521 -2.0078 -0.6457 H 0 0 0 0 0 0 0 0 0 -1.7660 -1.2093 0.2513 H 0 0 0 0 0 0 0 0 0 -0.8204 -0.4690 -2.5549 H 0 0 0 0 0 0 0 0 0 -2.1342 0.3294 -1.6580 H 0 0 0 0 0 0 0 0 0 -0.0553 1.8369 0.6212 H 0 0 0 0 0 0 0 0 0 0.3828 2.3038 -1.3484 H 0 0 0 0 0 0 0 0 0 1.8482 1.2830 1.4961 H 0 0 0 0 0 0 0 0 0 -0.3000 -2.3917 1.2288 H 0 0 0 0 0 0 0 0 0 -4.4951 -2.2413 -1.7805 H 0 0 0 0 0 0 0 0 0 -3.5082 -1.6624 -0.4170 H 0 0 0 0 0 0 0 0 0 -4.1763 -0.5007 -1.5885 H 0 0 0 0 0 0 0 0 0 -2.0337 -1.2310 -4.2827 H 0 0 0 0 0 0 0 0 0 -3.6283 -1.9877 -4.0530 H 0 0 0 0 0 0 0 0 0 -3.3911 -0.2709 -3.6471 H 0 0 0 0 0 0 0 0 0 3.5068 -1.2220 -2.7872 H 0 0 0 0 0 0 0 0 0 2.0395 2.7694 -3.1095 H 0 0 0 0 0 0 0 0 0 3.0004 0.4627 3.5117 H 0 0 0 0 0 0 0 0 0 0.8519 -3.2118 3.2446 H 0 0 0 0 0 0 0 0 0 3.6050 1.0091 -3.8245 H 0 0 0 0 0 0 0 0 0 2.5057 -1.7865 4.3833 H 0 0 0 0 0 0 0 0 0 1 9 1 0 2 0 0 2 4 1 0 2 0 0 2 25 1 0 2 0 0 3 6 1 0 2 0 0 3 13 1 0 2 0 0 3 14 1 0 2 0 0 4 5 1 0 2 0 0 4 7 1 0 2 0 0 4 8 1 0 2 0 0 5 6 1 0 2 0 0 5 21 1 0 2 0 0 5 22 1 0 2 0 0 6 23 1 0 2 0 0 6 24 1 0 2 0 0 7 9 1 0 2 0 0 7 10 2 0 2 0 0 8 11 2 0 2 0 0 8 12 1 0 2 0 0 9 15 2 0 2 0 0 10 16 1 0 2 0 0 10 26 1 0 2 0 0 11 17 1 0 2 0 0 11 27 1 0 2 0 0 12 18 2 0 2 0 0 12 28 1 0 2 0 0 13 29 1 0 2 0 0 13 30 1 0 2 0 0 13 31 1 0 2 0 0 14 32 1 0 2 0 0 14 33 1 0 2 0 0 14 34 1 0 2 0 0 15 19 1 0 2 0 0 15 35 1 0 2 0 0 16 19 2 0 2 0 0 16 36 1 0 2 0 0 17 20 2 0 2 0 0 17 37 1 0 2 0 0 18 20 1 0 2 0 0 18 38 1 0 2 0 0 19 39 1 0 2 0 0 20 40 1 0 2 0 0 M END > CHLOPHEDIANOL > DISCONTINUED > 275 $$$$ edesign 40 42 0 0 0 0 0 0 0 0999 V2000 -3.4045 3.1123 4.9937 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9801 1.1726 5.3788 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9538 2.1604 -3.8422 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1274 2.2589 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 0.3778 5.2049 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2045 0.7245 5.9438 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3425 3.2276 -0.0111 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 1.8685 -1.3036 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5084 2.4677 6.2966 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9547 1.8821 1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0307 2.7475 1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6331 1.4027 2.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 1.7826 3.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9195 2.6676 -1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7848 3.1245 2.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4604 2.6409 3.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6893 3.0146 -2.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0501 2.7458 -5.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6173 2.1477 -6.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1431 0.9387 -6.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6987 2.8108 -7.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7461 0.3901 -8.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3017 2.2622 -8.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8235 1.0506 -8.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2044 0.7321 2.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9013 4.0184 -0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6234 3.7942 2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6503 4.0916 -2.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7272 2.7019 -2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0745 2.4431 -4.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9976 3.8329 -5.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3824 2.4919 6.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1229 3.2022 6.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8639 0.4227 -6.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2915 3.7577 -6.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1563 -0.5548 -8.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5843 2.7805 -9.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5131 0.6218 -9.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 7 2 0 0 0 0 3 8 2 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 28 1 0 0 0 0 10 16 2 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 23 25 2 0 0 0 0 23 37 1 0 0 0 0 24 26 2 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > BENZTHIAZIDE > DISCONTINUED > 276 $$$$ edesign 29 29 0 0 0 0 0 0 0 0999 V2000 0.1024 1.5122 -5.2333 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8118 1.6565 -1.9174 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0198 1.6064 0.0109 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3683 2.1199 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8364 2.1652 -1.3505 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8072 2.1414 1.4003 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0899 1.5496 2.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 0.0259 2.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6781 -0.4153 1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 1.6595 -2.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1486 1.5048 -1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7964 2.1330 -3.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2013 2.4670 -1.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9424 1.8994 2.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5740 1.8489 3.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3365 -0.4116 3.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1422 -0.3156 2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6599 3.1383 1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7757 -1.5009 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6702 0.0353 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9184 2.0366 -2.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 0.5698 -2.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1044 0.6144 -1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4164 1.2198 -0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8104 3.2226 -3.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8188 1.7559 -3.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9335 2.7521 -2.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2455 3.3575 -1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > CYCLOPHOSPHAMIDE > 277 $$$$ edesign 63 67 0 0 0 0 0 0 0 0999 -0.0187 1.5254 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3920 2.0525 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 1.3890 -0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7373 -0.4841 -1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1227 0.1122 -1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3112 3.2334 2.1701 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6633 3.3645 0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2733 2.1458 2.4249 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7281 2.0230 1.2760 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4581 1.3136 3.9939 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4978 2.4953 3.6878 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5419 1.3548 2.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8622 1.0489 1.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8791 1.5745 5.4234 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7250 2.3428 6.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3348 2.5718 4.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1869 0.2775 6.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1911 2.3716 5.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7327 2.0284 6.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0911 0.7188 7.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2658 0.1335 8.3703 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7003 -0.0129 3.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7778 1.1894 2.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 2.0327 -1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 -0.4678 -1.8294 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1608 3.0034 1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 4.8155 2.7602 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0522 5.7953 2.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0806 5.3159 2.1535 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0008 7.2533 2.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0646 3.4146 3.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5205 -0.3669 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0199 -0.3829 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3727 1.7996 -0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 -1.5718 -1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1928 -0.1615 -2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2162 2.9958 2.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7183 3.6187 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0544 4.1479 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3008 0.6020 3.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9963 2.3451 2.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6068 1.1057 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4592 0.0366 1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0815 3.2995 6.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2969 1.7508 6.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0897 1.7857 4.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7966 3.5538 5.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7057 -0.4315 5.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2688 -0.1619 6.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9965 3.4407 5.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8899 2.0455 4.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4618 2.8139 7.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8165 1.9171 6.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2539 -0.1145 2.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0844 -0.0314 4.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3914 -0.8377 4.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 1.6555 -1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7771 3.1226 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2552 1.6813 -2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2774 7.3669 4.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6975 7.8147 2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9904 7.6327 2.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 25 1 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 6 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 26 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 10 14 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 17 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 21 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 2 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 M END > SPIRONOLACTONE > 278 $$$$ edesign 41 43 0 0 0 0 0 0 0 0 0 0.0279 1.5539 -0.3594 S 0 0 0 0 0 0 0 0 0 -0.0982 3.1724 4.8417 S 0 0 0 0 0 0 0 0 0 -4.2867 4.2410 3.9089 F 0 0 0 0 0 0 0 0 0 -2.3370 5.1017 4.7318 F 0 0 0 0 0 0 0 0 0 -3.0128 3.0089 5.3506 F 0 0 0 0 0 0 0 0 0 0.0519 0.1520 -0.1282 O 0 0 0 0 0 0 0 0 0 1.1654 2.3794 -0.5690 O 0 0 0 0 0 0 0 0 0 1.2413 2.7419 4.6420 O 0 0 0 0 0 0 0 0 0 -0.9936 2.6503 5.8137 O 0 0 0 0 0 0 0 0 0 -0.9658 1.7895 -1.6791 N 0 0 0 0 0 0 0 0 0 -2.8348 2.5196 -0.3852 N 0 0 0 0 0 0 0 0 0 -0.0083 4.7988 5.1403 N 0 0 0 0 0 0 0 0 0 -2.4107 1.5995 -1.4373 C 0 0 0 0 0 0 0 0 0 -0.8488 2.2617 1.0026 C 0 0 0 0 0 0 0 0 0 -2.1713 2.6502 0.8360 C 0 0 0 0 0 0 0 0 0 -2.6717 0.1584 -0.9946 C 0 0 0 0 0 0 0 0 0 -0.2172 2.4218 2.2180 C 0 0 0 0 0 0 0 0 0 -2.8597 3.1923 1.9205 C 0 0 0 0 0 0 0 0 0 -0.9040 2.9658 3.2884 C 0 0 0 0 0 0 0 0 0 -2.2278 3.3477 3.1363 C 0 0 0 0 0 0 0 0 0 -4.1562 -0.0658 -0.8634 C 0 0 0 0 0 0 0 0 0 -2.9796 3.9354 4.3028 C 0 0 0 0 0 0 0 0 0 -4.9063 -0.3967 -1.9764 C 0 0 0 0 0 0 0 0 0 -4.7668 0.0540 0.3710 C 0 0 0 0 0 0 0 0 0 -6.2679 -0.6022 -1.8560 C 0 0 0 0 0 0 0 0 0 -6.1285 -0.1516 0.4914 C 0 0 0 0 0 0 0 0 0 -6.8794 -0.4773 -0.6226 C 0 0 0 0 0 0 0 0 0 -2.9651 1.8094 -2.3520 H 0 0 0 0 0 0 0 0 0 -0.6168 2.0361 -2.5499 H 0 0 0 0 0 0 0 0 0 -3.6184 3.0690 -0.5434 H 0 0 0 0 0 0 0 0 0 -2.2646 -0.5290 -1.7362 H 0 0 0 0 0 0 0 0 0 -2.1910 -0.0189 -0.0325 H 0 0 0 0 0 0 0 0 0 0.8138 2.1221 2.3343 H 0 0 0 0 0 0 0 0 0 -3.8912 3.4918 1.8079 H 0 0 0 0 0 0 0 0 0 -4.4285 -0.4943 -2.9400 H 0 0 0 0 0 0 0 0 0 -4.1800 0.3079 1.2414 H 0 0 0 0 0 0 0 0 0 -0.3702 5.4303 4.4992 H 0 0 0 0 0 0 0 0 0 0.4064 5.1198 5.9563 H 0 0 0 0 0 0 0 0 0 -6.8541 -0.8601 -2.7257 H 0 0 0 0 0 0 0 0 0 -6.6055 -0.0584 1.4558 H 0 0 0 0 0 0 0 0 0 -7.9433 -0.6376 -0.5286 H 0 0 0 0 0 0 0 0 0 1 6 2 0 2 0 0 1 7 2 0 2 0 0 1 10 1 0 2 0 0 1 14 1 0 2 0 0 2 8 2 0 2 0 0 2 9 2 0 2 0 0 2 12 1 0 2 0 0 2 19 1 0 2 0 0 3 22 1 0 2 0 0 4 22 1 0 2 0 0 5 22 1 0 2 0 0 10 13 1 0 2 0 0 10 29 1 0 2 0 0 11 13 1 0 2 0 0 11 15 1 0 2 0 0 11 30 1 0 2 0 0 12 37 1 0 2 0 0 12 38 1 0 2 0 0 13 16 1 0 2 0 0 13 28 1 0 2 0 0 14 15 2 0 2 0 0 14 17 1 0 2 0 0 15 18 1 0 2 0 0 16 21 1 0 2 0 0 16 31 1 0 2 0 0 16 32 1 0 2 0 0 17 19 2 0 2 0 0 17 33 1 0 2 0 0 18 20 2 0 2 0 0 18 34 1 0 2 0 0 19 20 1 0 2 0 0 20 22 1 0 2 0 0 21 23 2 0 2 0 0 21 24 1 0 2 0 0 23 25 1 0 2 0 0 23 35 1 0 2 0 0 24 26 2 0 2 0 0 24 36 1 0 2 0 0 25 27 2 0 2 0 0 25 39 1 0 2 0 0 26 27 1 0 2 0 0 26 40 1 0 2 0 0 27 41 1 0 2 0 0 M END > BENDROFLUMETHIAZIDE > 279 $$$$ edesign 12 12 0 0 0 0 0 0 0 0999 V2000 1.2896 -2.0331 -0.0207 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0409 -0.6328 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1034 3.2544 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3441 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3247 1.4081 -0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 2.0389 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 -0.6829 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 0.0388 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 1.8154 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1442 1.9270 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3456 -0.4604 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 M END > FLUOROURACIL > 280 $$$$ edesign 31 32 0 0 0 0 0 0 0 0 0 -0.0173 1.4232 0.0099 O 0 0 0 0 0 0 0 0 0 2.0448 -0.0570 -1.3480 N 0 0 0 0 0 0 0 0 0 0.6470 -0.5045 -1.2911 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 2.0198 1.4107 -1.2939 C 0 0 0 0 0 0 0 0 0 1.3406 1.8632 -0.0007 C 0 0 0 0 0 0 0 0 0 0.5994 -2.0334 -1.3260 C 0 0 0 0 0 0 0 0 0 -1.4091 -0.5250 0.0926 C 0 0 0 0 0 0 0 0 0 2.5512 -0.4219 -2.6778 C 0 0 0 0 0 0 0 0 0 -1.6897 -1.6280 0.8772 C 0 0 0 0 0 0 0 0 0 -2.4240 0.1035 -0.6044 C 0 0 0 0 0 0 0 0 0 -2.9841 -2.1059 0.9603 C 0 0 0 0 0 0 0 0 0 -3.7185 -0.3743 -0.5212 C 0 0 0 0 0 0 0 0 0 -3.9981 -1.4805 0.2592 C 0 0 0 0 0 0 0 0 0 0.1026 -0.1049 -2.1467 H 0 0 0 0 0 0 0 0 0 0.5760 -0.3636 0.8561 H 0 0 0 0 0 0 0 0 0 3.0404 1.7925 -1.3209 H 0 0 0 0 0 0 0 0 0 1.4653 1.7962 -2.1495 H 0 0 0 0 0 0 0 0 0 1.3697 2.9510 0.0627 H 0 0 0 0 0 0 0 0 0 1.8665 1.4368 0.8535 H 0 0 0 0 0 0 0 0 0 1.1442 -2.4334 -0.4708 H 0 0 0 0 0 0 0 0 0 -0.4378 -2.3657 -1.2838 H 0 0 0 0 0 0 0 0 0 1.0581 -2.3903 -2.2481 H 0 0 0 0 0 0 0 0 0 1.9538 0.0742 -3.4427 H 0 0 0 0 0 0 0 0 0 3.5912 -0.1087 -2.7691 H 0 0 0 0 0 0 0 0 0 2.4843 -1.5020 -2.8082 H 0 0 0 0 0 0 0 0 0 -0.8974 -2.1166 1.4250 H 0 0 0 0 0 0 0 0 0 -2.2056 0.9681 -1.2136 H 0 0 0 0 0 0 0 0 0 -3.2032 -2.9681 1.5728 H 0 0 0 0 0 0 0 0 0 -4.5114 0.1170 -1.0655 H 0 0 0 0 0 0 0 0 0 -5.0094 -1.8541 0.3238 H 0 0 0 0 0 0 0 0 0 1 4 1 0 2 0 0 1 6 1 0 2 0 0 2 3 1 0 2 0 0 2 5 1 0 2 0 0 2 9 1 0 2 0 0 3 4 1 0 2 0 0 3 7 1 0 2 0 0 3 15 1 0 2 0 0 4 8 1 0 2 0 0 4 16 1 0 2 0 0 5 6 1 0 2 0 0 5 17 1 0 2 0 0 5 18 1 0 2 0 0 6 19 1 0 2 0 0 6 20 1 0 2 0 0 7 21 1 0 2 0 0 7 22 1 0 2 0 0 7 23 1 0 2 0 0 8 10 2 0 2 0 0 8 11 1 0 2 0 0 9 24 1 0 2 0 0 9 25 1 0 2 0 0 9 26 1 0 2 0 0 10 12 1 0 2 0 0 10 27 1 0 2 0 0 11 13 2 0 2 0 0 11 28 1 0 2 0 0 12 14 2 0 2 0 0 12 29 1 0 2 0 0 13 14 1 0 2 0 0 13 30 1 0 2 0 0 14 31 1 0 2 0 0 M END > PHENDIMETRAZINE > 281 $$$$ edesign 35 37 0 0 0 0 0 0 0 0999 V2000 -5.3911 -1.6972 -2.6205 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3398 1.1473 0.2999 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1031 -0.2341 0.0985 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4510 -1.9042 -2.2317 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6196 -1.8433 -1.8163 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1659 -0.6710 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6831 -1.2312 -1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2396 -1.1341 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0414 -0.5615 1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8633 -1.7968 -2.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3960 -1.6405 -1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0900 -1.2271 -1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5296 -2.2908 -3.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8020 -1.6605 1.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1140 0.6404 1.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6630 -1.7192 -2.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8822 -2.2455 -3.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6195 -1.5497 2.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9366 0.7344 3.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6896 -0.3557 3.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -2.3478 -3.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1456 -0.6019 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0924 -1.9788 0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7123 -0.8309 -0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -2.7075 -4.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7487 -2.5926 1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5270 1.4917 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3636 -2.6257 -4.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2073 -2.3966 3.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9936 1.6610 3.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 1.2641 0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3322 -0.2755 4.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4477 -1.6477 -3.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9321 -2.4525 -3.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3777 -3.3185 -3.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 11 2 0 0 0 0 5 21 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 12 16 2 0 0 0 0 12 24 1 0 0 0 0 13 17 2 0 0 0 0 13 25 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 15 19 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 17 28 1 0 0 0 0 18 20 2 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 30 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > CHLORDIAZEPOXIDE > 282 $$$$ edesign 28 29 0 0 0 0 0 0 0 0 0 -4.4474 -0.1104 -0.8378 Cl 0 0 0 0 0 0 0 0 0 -2.0515 -0.7433 -2.4278 Cl 0 0 0 0 0 0 0 0 0 -3.4002 3.0454 5.0259 Cl 0 0 0 0 0 0 0 0 0 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 -0.4262 2.1360 5.3950 S 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 1.1253 2.2617 0.0035 O 0 0 0 0 0 0 0 0 0 0.9241 1.7402 5.1966 O 0 0 0 0 0 0 0 0 0 -1.3688 1.4613 6.2169 O 0 0 0 0 0 0 0 0 0 -0.9407 1.8755 -1.3021 N 0 0 0 0 0 0 0 0 0 -2.8800 2.3832 -0.0052 N 0 0 0 0 0 0 0 0 0 -0.3604 3.6887 5.9672 N 0 0 0 0 0 0 0 0 0 -2.3953 1.6523 -1.1733 C 0 0 0 0 0 0 0 0 0 -0.9688 1.8876 1.4232 C 0 0 0 0 0 0 0 0 0 -2.2832 2.3036 1.2542 C 0 0 0 0 0 0 0 0 0 -0.4034 1.8379 2.6797 C 0 0 0 0 0 0 0 0 0 -1.1482 2.1967 3.7889 C 0 0 0 0 0 0 0 0 0 -2.6714 0.1581 -0.9946 C 0 0 0 0 0 0 0 0 0 -3.0312 2.6574 2.3756 C 0 0 0 0 0 0 0 0 0 -2.4620 2.6029 3.6339 C 0 0 0 0 0 0 0 0 0 -2.9015 2.0155 -2.0677 H 0 0 0 0 0 0 0 0 0 -0.5473 2.2644 -2.0988 H 0 0 0 0 0 0 0 0 0 -3.6571 2.9541 -0.1102 H 0 0 0 0 0 0 0 0 0 0.6216 1.5190 2.7980 H 0 0 0 0 0 0 0 0 0 -2.1692 -0.1992 -0.0956 H 0 0 0 0 0 0 0 0 0 -4.0568 2.9753 2.2600 H 0 0 0 0 0 0 0 0 0 -0.6915 4.4204 5.4233 H 0 0 0 0 0 0 0 0 0 0.0091 3.8663 6.8463 H 0 0 0 0 0 0 0 0 0 1 18 1 0 2 0 0 2 18 1 0 2 0 0 3 20 1 0 2 0 0 4 6 2 0 2 0 0 4 7 2 0 2 0 0 4 10 1 0 2 0 0 4 14 1 0 2 0 0 5 8 2 0 2 0 0 5 9 2 0 2 0 0 5 12 1 0 2 0 0 5 17 1 0 2 0 0 10 13 1 0 2 0 0 10 22 1 0 2 0 0 11 13 1 0 2 0 0 11 15 1 0 2 0 0 11 23 1 0 2 0 0 12 27 1 0 2 0 0 12 28 1 0 2 0 0 13 18 1 0 2 0 0 13 21 1 0 2 0 0 14 15 1 0 2 0 0 14 16 2 0 2 0 0 15 19 2 0 2 0 0 16 17 1 0 2 0 0 16 24 1 0 2 0 0 17 20 2 0 2 0 0 18 25 1 0 2 0 0 19 20 1 0 2 0 0 19 26 1 0 2 0 0 M END > TRICHLORMETHIAZIDE > DISCONTINUED > 283 $$$$ edesign 33 35 0 0 0 0 0 0 0 0 0 -0.5804 4.4348 0.6342 Cl 0 0 0 0 0 0 0 0 0 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 -3.9285 0.5844 4.8766 O 0 0 0 0 0 0 0 0 0 -1.8460 -3.1401 3.9000 O 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 1.1303 2.2549 0.0034 O 0 0 0 0 0 0 0 0 0 -2.7705 -1.0828 3.6455 N 0 0 0 0 0 0 0 0 0 -0.9070 1.8620 -1.3139 N 0 0 0 0 0 0 0 0 0 -2.6563 0.1974 4.3533 C 0 0 0 0 0 0 0 0 0 -1.6795 -0.0289 5.4801 C 0 0 0 0 0 0 0 0 0 -2.1355 1.2602 3.4205 C 0 0 0 0 0 0 0 0 0 -1.2793 -1.3647 5.3937 C 0 0 0 0 0 0 0 0 0 -1.9745 -1.9827 4.2483 C 0 0 0 0 0 0 0 0 0 -1.4148 0.9007 2.2972 C 0 0 0 0 0 0 0 0 0 -1.1775 0.7838 6.4695 C 0 0 0 0 0 0 0 0 0 -2.3840 2.5943 3.6854 C 0 0 0 0 0 0 0 0 0 -0.9369 1.8752 1.4412 C 0 0 0 0 0 0 0 0 0 -0.3650 -1.8670 6.3211 C 0 0 0 0 0 0 0 0 0 -0.2705 0.2782 7.3862 C 0 0 0 0 0 0 0 0 0 -1.9067 3.5694 2.8304 C 0 0 0 0 0 0 0 0 0 -1.1803 3.2104 1.7087 C 0 0 0 0 0 0 0 0 0 0.1325 -1.0430 7.3098 C 0 0 0 0 0 0 0 0 0 -3.3312 -1.2528 2.8724 H 0 0 0 0 0 0 0 0 0 -1.2248 -0.1417 2.0884 H 0 0 0 0 0 0 0 0 0 -1.4900 1.8158 6.5314 H 0 0 0 0 0 0 0 0 0 -2.9510 2.8744 4.5609 H 0 0 0 0 0 0 0 0 0 -0.0481 -2.8979 6.2651 H 0 0 0 0 0 0 0 0 0 -4.5216 0.6895 4.1201 H 0 0 0 0 0 0 0 0 0 -2.1009 4.6114 3.0374 H 0 0 0 0 0 0 0 0 0 0.1234 0.9172 8.1626 H 0 0 0 0 0 0 0 0 0 0.8397 -1.4315 8.0276 H 0 0 0 0 0 0 0 0 0 -1.7685 2.2921 -1.1969 H 0 0 0 0 0 0 0 0 0 -0.5667 1.6926 -2.2064 H 0 0 0 0 0 0 0 0 0 1 21 1 0 2 0 0 2 5 2 0 2 0 0 2 6 2 0 2 0 0 2 8 1 0 2 0 0 2 17 1 0 2 0 0 3 9 1 0 2 0 0 3 28 1 0 2 0 0 4 13 2 0 2 0 0 7 9 1 0 2 0 0 7 13 1 0 2 0 0 7 23 1 0 2 0 0 8 32 1 0 2 0 0 8 33 1 0 2 0 0 9 10 1 0 2 0 0 9 11 1 0 2 0 0 10 12 1 0 2 0 0 10 15 2 0 2 0 0 11 14 2 0 2 0 0 11 16 1 0 2 0 0 12 13 1 0 2 0 0 12 18 2 0 2 0 0 14 17 1 0 2 0 0 14 24 1 0 2 0 0 15 19 1 0 2 0 0 15 25 1 0 2 0 0 16 20 2 0 2 0 0 16 26 1 0 2 0 0 17 21 2 0 2 0 0 18 22 1 0 2 0 0 18 27 1 0 2 0 0 19 22 2 0 2 0 0 19 30 1 0 2 0 0 20 21 1 0 2 0 0 20 29 1 0 2 0 0 22 31 1 0 2 0 0 M END > CHLORTHALIDONE > 284 $$$$ edesign 135137 0 0 0 0 0 0 0 0 0 0.1174 2.1407 3.1694 S 0 0 0 0 0 0 0 0 0 0.1987 0.2836 4.0339 S 0 0 0 0 0 0 0 0 0 -1.8323 4.0690 1.7793 O 0 0 0 0 0 0 0 0 0 0.1941 4.5598 3.6472 O 0 0 0 0 0 0 0 0 0 -5.7268 6.5176 1.0418 O 0 0 0 0 0 0 0 0 0 1.6972 5.9527 4.0183 O 0 0 0 0 0 0 0 0 0 0.5395 6.1690 9.1980 O 0 0 0 0 0 0 0 0 0 4.2271 5.3985 7.2578 O 0 0 0 0 0 0 0 0 0 1.1449 2.0930 10.0086 O 0 0 0 0 0 0 0 0 0 5.9654 7.0914 6.2409 O 0 0 0 0 0 0 0 0 0 -1.4797 2.1086 7.2096 O 0 0 0 0 0 0 0 0 0 -8.6224 2.8125 0.5570 O 0 0 0 0 0 0 0 0 0 5.1162 10.1490 10.0272 O 0 0 0 0 0 0 0 0 0 -6.7085 -1.2147 10.0707 O 0 0 0 0 0 0 0 0 0 0.3806 5.4921 1.6427 N 0 0 0 0 0 0 0 0 0 -3.3089 5.7247 1.7893 N 0 0 0 0 0 0 0 0 0 3.1841 4.5036 3.1875 N 0 0 0 0 0 0 0 0 0 -6.6891 4.5187 1.0367 N 0 0 0 0 0 0 0 0 0 3.2732 6.9339 5.9292 N 0 0 0 0 0 0 0 0 0 -0.0360 3.9235 10.5450 N 0 0 0 0 0 0 0 0 0 2.7570 5.9889 9.4231 N 0 0 0 0 0 0 0 0 0 -0.8919 0.7643 8.8979 N 0 0 0 0 0 0 0 0 0 0.6707 -0.3310 6.5660 N 0 0 0 0 0 0 0 0 0 6.9749 5.1615 6.6630 N 0 0 0 0 0 0 0 0 0 -9.9706 4.1347 -0.6076 N 0 0 0 0 0 0 0 0 0 3.6508 10.7239 11.5906 N 0 0 0 0 0 0 0 0 0 -0.8911 6.2297 1.6553 C 0 0 0 0 0 0 0 0 0 -0.9739 7.0228 0.3340 C 0 0 0 0 0 0 0 0 0 -0.0072 6.2462 -0.5986 C 0 0 0 0 0 0 0 0 0 1.0983 5.8085 0.3944 C 0 0 0 0 0 0 0 0 0 -2.0435 5.2628 1.7457 C 0 0 0 0 0 0 0 0 0 0.8202 4.6677 2.6141 C 0 0 0 0 0 0 0 0 0 2.0896 3.8799 2.4165 C 0 0 0 0 0 0 0 0 0 -4.4222 4.7934 1.9877 C 0 0 0 0 0 0 0 0 0 -4.6832 4.6222 3.4855 C 0 0 0 0 0 0 0 0 0 1.8872 2.4479 2.9159 C 0 0 0 0 0 0 0 0 0 -5.8119 3.6106 3.6942 C 0 0 0 0 0 0 0 0 0 -5.6588 5.3395 1.3215 C 0 0 0 0 0 0 0 0 0 2.8448 5.5627 3.9735 C 0 0 0 0 0 0 0 0 0 3.9158 6.2434 4.7863 C 0 0 0 0 0 0 0 0 0 2.3898 3.5676 10.7669 C 0 0 0 0 0 0 0 0 0 1.2575 4.5956 10.8120 C 0 0 0 0 0 0 0 0 0 -5.3804 2.2461 3.1528 C 0 0 0 0 0 0 0 0 0 -6.1208 3.4921 5.1880 C 0 0 0 0 0 0 0 0 0 2.9094 7.0180 8.3746 C 0 0 0 0 0 0 0 0 0 3.6031 4.1118 11.5235 C 0 0 0 0 0 0 0 0 0 4.9064 5.2003 5.3072 C 0 0 0 0 0 0 0 0 0 1.4816 5.6424 9.7513 C 0 0 0 0 0 0 0 0 0 3.5240 6.3813 7.1547 C 0 0 0 0 0 0 0 0 0 2.7756 3.2974 9.3112 C 0 0 0 0 0 0 0 0 0 3.8204 8.1371 8.8830 C 0 0 0 0 0 0 0 0 0 -1.2053 1.8631 9.8338 C 0 0 0 0 0 0 0 0 0 0.0613 2.6235 10.1320 C 0 0 0 0 0 0 0 0 0 -7.8271 5.0144 0.2586 C 0 0 0 0 0 0 0 0 0 4.6978 3.0437 11.5675 C 0 0 0 0 0 0 0 0 0 3.1447 8.8521 10.0548 C 0 0 0 0 0 0 0 0 0 -1.7738 1.2850 11.1313 C 0 0 0 0 0 0 0 0 0 -1.2057 0.4061 5.1756 C 0 0 0 0 0 0 0 0 0 -0.7724 -0.0563 6.5682 C 0 0 0 0 0 0 0 0 0 5.9862 5.8866 6.1035 C 0 0 0 0 0 0 0 0 0 -1.0765 1.0244 7.5738 C 0 0 0 0 0 0 0 0 0 -3.0941 0.6163 10.8472 C 0 0 0 0 0 0 0 0 0 -8.8343 3.9076 0.0807 C 0 0 0 0 0 0 0 0 0 4.0420 9.9544 10.5556 C 0 0 0 0 0 0 0 0 0 -3.1300 -0.7231 10.5059 C 0 0 0 0 0 0 0 0 0 -4.2679 1.3418 10.9337 C 0 0 0 0 0 0 0 0 0 -4.3391 -1.3386 10.2455 C 0 0 0 0 0 0 0 0 0 -5.4795 0.7310 10.6742 C 0 0 0 0 0 0 0 0 0 -5.5178 -0.6115 10.3265 C 0 0 0 0 0 0 0 0 0 -0.9132 6.9161 2.5017 H 0 0 0 0 0 0 0 0 0 -1.9890 7.0062 -0.0628 H 0 0 0 0 0 0 0 0 0 -0.6314 8.0476 0.4773 H 0 0 0 0 0 0 0 0 0 -0.5011 5.3805 -1.0398 H 0 0 0 0 0 0 0 0 0 0.3983 6.8989 -1.3718 H 0 0 0 0 0 0 0 0 0 1.8045 6.6224 0.5587 H 0 0 0 0 0 0 0 0 0 1.6163 4.9255 0.0203 H 0 0 0 0 0 0 0 0 0 2.3510 3.8642 1.3585 H 0 0 0 0 0 0 0 0 0 -3.4825 6.6738 1.6893 H 0 0 0 0 0 0 0 0 0 -4.1703 3.8274 1.5501 H 0 0 0 0 0 0 0 0 0 -3.7775 4.2618 3.9733 H 0 0 0 0 0 0 0 0 0 -4.9707 5.5814 3.9162 H 0 0 0 0 0 0 0 0 0 2.4180 2.3132 3.8583 H 0 0 0 0 0 0 0 0 0 2.2754 1.7470 2.1768 H 0 0 0 0 0 0 0 0 0 -6.7033 3.9463 3.1644 H 0 0 0 0 0 0 0 0 0 4.0958 4.1761 3.1371 H 0 0 0 0 0 0 0 0 0 4.4388 6.9713 4.1661 H 0 0 0 0 0 0 0 0 0 2.0571 2.6400 11.2327 H 0 0 0 0 0 0 0 0 0 1.2294 5.0664 11.7947 H 0 0 0 0 0 0 0 0 0 -4.5362 1.8751 3.7341 H 0 0 0 0 0 0 0 0 0 -6.2113 1.5450 3.2307 H 0 0 0 0 0 0 0 0 0 -5.0862 2.3463 2.1081 H 0 0 0 0 0 0 0 0 0 -6.4282 4.4641 5.5737 H 0 0 0 0 0 0 0 0 0 -6.9249 2.7713 5.3367 H 0 0 0 0 0 0 0 0 0 -5.2294 3.1563 5.7179 H 0 0 0 0 0 0 0 0 0 1.9319 7.4274 8.1197 H 0 0 0 0 0 0 0 0 0 3.9810 4.9985 11.0145 H 0 0 0 0 0 0 0 0 0 3.3099 4.3736 12.5401 H 0 0 0 0 0 0 0 0 0 -6.6771 3.5997 1.3468 H 0 0 0 0 0 0 0 0 0 2.7161 7.7199 5.8165 H 0 0 0 0 0 0 0 0 0 4.3824 4.4878 5.9442 H 0 0 0 0 0 0 0 0 0 5.3553 4.6732 4.4653 H 0 0 0 0 0 0 0 0 0 -0.8887 4.3725 10.6553 H 0 0 0 0 0 0 0 0 0 3.5243 5.5820 9.8550 H 0 0 0 0 0 0 0 0 0 3.2881 4.1687 8.9034 H 0 0 0 0 0 0 0 0 0 3.4370 2.4323 9.2652 H 0 0 0 0 0 0 0 0 0 1.8765 3.0988 8.7278 H 0 0 0 0 0 0 0 0 0 4.7679 7.7121 9.2143 H 0 0 0 0 0 0 0 0 0 4.0034 8.8501 8.0791 H 0 0 0 0 0 0 0 0 0 -1.9352 2.5330 9.3794 H 0 0 0 0 0 0 0 0 0 -8.2921 5.8476 0.7855 H 0 0 0 0 0 0 0 0 0 -7.4803 5.3506 -0.7185 H 0 0 0 0 0 0 0 0 0 5.5622 3.4314 12.1065 H 0 0 0 0 0 0 0 0 0 4.3199 2.1570 12.0764 H 0 0 0 0 0 0 0 0 0 4.9910 2.7819 10.5508 H 0 0 0 0 0 0 0 0 0 2.1972 9.2771 9.7235 H 0 0 0 0 0 0 0 0 0 2.9618 8.1391 10.8587 H 0 0 0 0 0 0 0 0 0 -1.0764 0.5534 11.5394 H 0 0 0 0 0 0 0 0 0 -1.9213 2.0884 11.8530 H 0 0 0 0 0 0 0 0 0 -1.5443 1.4410 5.2253 H 0 0 0 0 0 0 0 0 0 -2.0194 -0.2258 4.8197 H 0 0 0 0 0 0 0 0 0 -1.3145 -0.9635 6.8348 H 0 0 0 0 0 0 0 0 0 -0.5714 -0.0965 9.2096 H 0 0 0 0 0 0 0 0 0 0.9101 -0.6311 7.4991 H 0 0 0 0 0 0 0 0 0 0.8137 -1.1252 5.9603 H 0 0 0 0 0 0 0 0 0 7.6699 5.6033 7.1756 H 0 0 0 0 0 0 0 0 0 6.9915 4.1979 6.5532 H 0 0 0 0 0 0 0 0 0 -2.2121 -1.2886 10.4427 H 0 0 0 0 0 0 0 0 0 -4.2376 2.3867 11.2048 H 0 0 0 0 0 0 0 0 0 -10.6189 3.4223 -0.7221 H 0 0 0 0 0 0 0 0 0 -10.1401 5.0105 -0.9885 H 0 0 0 0 0 0 0 0 0 4.2284 11.4335 11.9129 H 0 0 0 0 0 0 0 0 0 2.7917 10.5683 12.0131 H 0 0 0 0 0 0 0 0 0 -4.3666 -2.3847 9.9786 H 0 0 0 0 0 0 0 0 0 -6.3962 1.2980 10.7423 H 0 0 0 0 0 0 0 0 0 -7.0311 -1.5645 10.9125 H 0 0 0 0 0 0 0 0 0 1 2 1 0 2 0 0 1 36 1 0 2 0 0 2 58 1 0 2 0 0 3 31 2 0 2 0 0 4 32 2 0 2 0 0 5 38 2 0 2 0 0 6 39 2 0 2 0 0 7 48 2 0 2 0 0 8 49 2 0 2 0 0 9 53 2 0 2 0 0 10 60 2 0 2 0 0 11 61 2 0 2 0 0 12 63 2 0 2 0 0 13 64 2 0 2 0 0 14 69 1 0 2 0 0 14135 1 0 2 0 0 15 27 1 0 2 0 0 15 30 1 0 2 0 0 15 32 1 0 2 0 0 16 31 1 0 2 0 0 34 16 1 0 2 0 0 16 78 1 0 2 0 0 17 33 1 0 2 0 0 17 39 1 0 2 0 0 17 85 1 0 2 0 0 18 38 1 0 2 0 0 18 54 1 0 2 0 0 18 98 1 0 2 0 0 19 40 1 0 2 0 0 19 49 1 0 2 0 0 19 99 1 0 2 0 0 20 42 1 0 2 0 0 20 53 1 0 2 0 0 20102 1 0 2 0 0 21 45 1 0 2 0 0 21 48 1 0 2 0 0 21103 1 0 2 0 0 22 52 1 0 2 0 0 22 61 1 0 2 0 0 22122 1 0 2 0 0 59 23 1 0 2 0 0 23123 1 0 2 0 0 23124 1 0 2 0 0 24 60 1 0 2 0 0 24125 1 0 2 0 0 24126 1 0 2 0 0 25 63 1 0 2 0 0 25129 1 0 2 0 0 25130 1 0 2 0 0 26 64 1 0 2 0 0 26131 1 0 2 0 0 26132 1 0 2 0 0 27 28 1 0 2 0 0 27 31 1 0 2 0 0 27 70 1 0 2 0 0 28 29 1 0 2 0 0 28 71 1 0 2 0 0 28 72 1 0 2 0 0 29 30 1 0 2 0 0 29 73 1 0 2 0 0 29 74 1 0 2 0 0 30 75 1 0 2 0 0 30 76 1 0 2 0 0 33 32 1 0 2 0 0 33 36 1 0 2 0 0 33 77 1 0 2 0 0 34 35 1 0 2 0 0 34 38 1 0 2 0 0 34 79 1 0 2 0 0 35 37 1 0 2 0 0 35 80 1 0 2 0 0 35 81 1 0 2 0 0 36 82 1 0 2 0 0 36 83 1 0 2 0 0 37 43 1 0 2 0 0 37 44 1 0 2 0 0 37 84 1 0 2 0 0 39 40 1 0 2 0 0 40 47 1 0 2 0 0 40 86 1 0 2 0 0 42 41 1 0 2 0 0 41 46 1 0 2 0 0 41 50 1 0 2 0 0 41 87 1 0 2 0 0 42 48 1 0 2 0 0 42 88 1 0 2 0 0 43 89 1 0 2 0 0 43 90 1 0 2 0 0 43 91 1 0 2 0 0 44 92 1 0 2 0 0 44 93 1 0 2 0 0 44 94 1 0 2 0 0 45 49 1 0 2 0 0 45 51 1 0 2 0 0 45 95 1 0 2 0 0 46 55 1 0 2 0 0 46 96 1 0 2 0 0 46 97 1 0 2 0 0 47 60 1 0 2 0 0 47100 1 0 2 0 0 47101 1 0 2 0 0 50104 1 0 2 0 0 50105 1 0 2 0 0 50106 1 0 2 0 0 51 56 1 0 2 0 0 51107 1 0 2 0 0 51108 1 0 2 0 0 52 53 1 0 2 0 0 52 57 1 0 2 0 0 52109 1 0 2 0 0 54 63 1 0 2 0 0 54110 1 0 2 0 0 54111 1 0 2 0 0 55112 1 0 2 0 0 55113 1 0 2 0 0 55114 1 0 2 0 0 56 64 1 0 2 0 0 56115 1 0 2 0 0 56116 1 0 2 0 0 57 62 1 0 2 0 0 57117 1 0 2 0 0 57118 1 0 2 0 0 58 59 1 0 2 0 0 58119 1 0 2 0 0 58120 1 0 2 0 0 59 61 1 0 2 0 0 59121 1 0 2 0 0 62 65 2 0 2 0 0 62 66 1 0 2 0 0 65 67 1 0 2 0 0 65127 1 0 2 0 0 66 68 2 0 2 0 0 66128 1 0 2 0 0 67 69 2 0 2 0 0 67133 1 0 2 0 0 68 69 1 0 2 0 0 68134 1 0 2 0 0 M END > OXYTOCIN > 285 $$$$ edesign 35 36 0 0 0 0 0 0 0 0 0 0.0261 0.3290 3.0210 I 0 0 0 0 0 0 0 0 0 -0.0452 0.3612 -3.0130 I 0 0 0 0 0 0 0 0 0 5.1674 -0.1664 -0.0313 I 0 0 0 0 0 0 0 0 0 3.3459 5.5836 -0.0001 I 0 0 0 0 0 0 0 0 0 -0.0164 1.3548 0.0095 O 0 0 0 0 0 0 0 0 0 1.3505 -6.8400 -1.3793 O 0 0 0 0 0 0 0 0 0 1.7038 -6.9598 0.7989 O 0 0 0 0 0 0 0 0 0 5.2159 3.0125 -0.0292 O 0 0 0 0 0 0 0 0 0 2.1779 -4.3779 1.2026 N 0 0 0 0 0 0 0 0 0 0.0592 -4.2779 -0.0215 C 0 0 0 0 0 0 0 0 0 1.5082 -4.7686 -0.0451 C 0 0 0 0 0 0 0 0 0 0.0392 -2.7710 -0.0132 C 0 0 0 0 0 0 0 0 0 0.0127 -2.0747 -1.2074 C 0 0 0 0 0 0 0 0 0 0.0413 -2.0875 1.1887 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0.0230 -0.7057 1.1993 C 0 0 0 0 0 0 0 0 0 -0.0057 -0.6929 -1.2029 C 0 0 0 0 0 0 0 0 0 1.5281 -6.2697 -0.1772 C 0 0 0 0 0 0 0 0 0 1.2797 1.7654 -0.0007 C 0 0 0 0 0 0 0 0 0 1.5781 3.1202 0.0037 C 0 0 0 0 0 0 0 0 0 2.3037 0.8296 -0.0097 C 0 0 0 0 0 0 0 0 0 3.6210 1.2469 -0.0191 C 0 0 0 0 0 0 0 0 0 2.8953 3.5376 -0.0061 C 0 0 0 0 0 0 0 0 0 3.9194 2.6018 -0.0200 C 0 0 0 0 0 0 0 0 0 -0.4627 -4.6433 -0.9059 H 0 0 0 0 0 0 0 0 0 -0.4368 -4.6527 0.8738 H 0 0 0 0 0 0 0 0 0 2.0291 -4.3224 -0.8922 H 0 0 0 0 0 0 0 0 0 0.0070 -2.6113 -2.1447 H 0 0 0 0 0 0 0 0 0 0.0575 -2.6340 2.1201 H 0 0 0 0 0 0 0 0 0 2.0504 -3.3818 1.3005 H 0 0 0 0 0 0 0 0 0 1.6644 -4.8113 1.9553 H 0 0 0 0 0 0 0 0 0 0.7808 3.8486 0.0146 H 0 0 0 0 0 0 0 0 0 2.0714 -0.2251 -0.0090 H 0 0 0 0 0 0 0 0 0 1.3633 -7.8032 -1.4640 H 0 0 0 0 0 0 0 0 0 5.4754 3.0978 -0.9568 H 0 0 0 0 0 0 0 0 0 1 16 1 0 2 0 0 2 17 1 0 2 0 0 3 22 1 0 2 0 0 4 23 1 0 2 0 0 5 15 1 0 2 0 0 5 19 1 0 2 0 0 6 18 1 0 2 0 0 6 34 1 0 2 0 0 7 18 2 0 2 0 0 8 24 1 0 2 0 0 8 35 1 0 2 0 0 11 9 1 0 2 0 0 9 30 1 0 2 0 0 9 31 1 0 2 0 0 10 11 1 0 2 0 0 10 12 1 0 2 0 0 10 25 1 0 2 0 0 10 26 1 0 2 0 0 11 18 1 0 2 0 0 11 27 1 0 2 0 0 12 13 2 0 2 0 0 12 14 1 0 2 0 0 13 17 1 0 2 0 0 13 28 1 0 2 0 0 14 16 2 0 2 0 0 14 29 1 0 2 0 0 15 16 1 0 2 0 0 15 17 2 0 2 0 0 19 20 2 0 2 0 0 19 21 1 0 2 0 0 20 23 1 0 2 0 0 20 32 1 0 2 0 0 21 22 2 0 2 0 0 21 33 1 0 2 0 0 22 24 1 0 2 0 0 23 24 2 0 2 0 0 M END > DEXTROTHYROXINE > DISCONTINUED > 286 $$$$ edesign 38 38 0 0 0 0 0 0 0 0 0 -0.1585 1.2333 -0.0167 O 0 0 0 0 0 0 0 0 0 -0.3727 -3.3046 -3.7840 O 0 0 0 0 0 0 0 0 0 1.8294 -2.1042 -4.9229 O 0 0 0 0 0 0 0 0 0 2.0308 -0.2971 0.9644 N 0 0 0 0 0 0 0 0 0 0.6398 -0.7413 1.1254 C 0 0 0 0 0 0 0 0 0 -0.2066 -0.1949 -0.0261 C 0 0 0 0 0 0 0 0 0 0.0890 -0.2212 2.4547 C 0 0 0 0 0 0 0 0 0 2.8828 -1.4066 1.4129 C 0 0 0 0 0 0 0 0 0 0.3359 -0.7072 -1.3354 C 0 0 0 0 0 0 0 0 0 0.8478 -0.8743 3.6117 C 0 0 0 0 0 0 0 0 0 3.1331 -2.3621 0.2445 C 0 0 0 0 0 0 0 0 0 4.2182 -0.8535 1.9145 C 0 0 0 0 0 0 0 0 0 -0.2728 -1.7784 -1.9623 C 0 0 0 0 0 0 0 0 0 1.4379 -0.1012 -1.9097 C 0 0 0 0 0 0 0 0 0 0.2247 -2.2507 -3.1662 C 0 0 0 0 0 0 0 0 0 1.9393 -0.5675 -3.1107 C 0 0 0 0 0 0 0 0 0 1.3373 -1.6444 -3.7415 C 0 0 0 0 0 0 0 0 0 0.6031 -1.8306 1.1183 H 0 0 0 0 0 0 0 0 0 -1.2387 -0.5245 0.0934 H 0 0 0 0 0 0 0 0 0 0.2154 0.8604 2.5021 H 0 0 0 0 0 0 0 0 0 -0.9702 -0.4669 2.5302 H 0 0 0 0 0 0 0 0 0 2.1888 -0.1925 -0.0266 H 0 0 0 0 0 0 0 0 0 2.3853 -1.9431 2.2209 H 0 0 0 0 0 0 0 0 0 0.3900 -0.5828 4.5570 H 0 0 0 0 0 0 0 0 0 0.8066 -1.9585 3.5071 H 0 0 0 0 0 0 0 0 0 1.8874 -0.5470 3.5952 H 0 0 0 0 0 0 0 0 0 3.6306 -1.8256 -0.5634 H 0 0 0 0 0 0 0 0 0 3.7652 -3.1853 0.5773 H 0 0 0 0 0 0 0 0 0 2.1817 -2.7561 -0.1128 H 0 0 0 0 0 0 0 0 0 4.0400 -0.1728 2.7469 H 0 0 0 0 0 0 0 0 0 4.8504 -1.6767 2.2473 H 0 0 0 0 0 0 0 0 0 4.7158 -0.3170 1.1066 H 0 0 0 0 0 0 0 0 0 -1.1360 -2.2474 -1.5135 H 0 0 0 0 0 0 0 0 0 1.9078 0.7384 -1.4193 H 0 0 0 0 0 0 0 0 0 0.7696 1.4824 -0.1246 H 0 0 0 0 0 0 0 0 0 2.8001 -0.0921 -3.5574 H 0 0 0 0 0 0 0 0 0 -1.0502 -2.9385 -4.3688 H 0 0 0 0 0 0 0 0 0 1.3761 -1.6157 -5.6236 H 0 0 0 0 0 0 0 0 0 6 1 1 0 2 0 0 1 35 1 0 2 0 0 2 15 1 0 2 0 0 2 37 1 0 2 0 0 3 17 1 0 2 0 0 3 38 1 0 2 0 0 5 4 1 0 2 0 0 4 8 1 0 2 0 0 4 22 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 18 1 0 2 0 0 6 9 1 0 2 0 0 6 19 1 0 2 0 0 7 10 1 0 2 0 0 7 20 1 0 2 0 0 7 21 1 0 2 0 0 8 11 1 0 2 0 0 8 12 1 0 2 0 0 8 23 1 0 2 0 0 9 13 2 0 2 0 0 9 14 1 0 2 0 0 10 24 1 0 2 0 0 10 25 1 0 2 0 0 10 26 1 0 2 0 0 11 27 1 0 2 0 0 11 28 1 0 2 0 0 11 29 1 0 2 0 0 12 30 1 0 2 0 0 12 31 1 0 2 0 0 12 32 1 0 2 0 0 13 15 1 0 2 0 0 13 33 1 0 2 0 0 14 16 2 0 2 0 0 14 34 1 0 2 0 0 15 17 2 0 2 0 0 16 17 1 0 2 0 0 16 36 1 0 2 0 0 M END > ISOETHARINE > DISCONTINUED > 287 $$$$ edesign 21 22 0 0 0 0 0 0 0 0999 -0.0187 1.5258 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 0.7789 -0.0063 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4420 2.2229 -1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 0.7962 -1.2565 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6515 3.5893 -1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6152 1.4968 -2.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0035 2.1363 -3.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0398 4.2287 -2.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 3.5017 -3.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3072 2.0201 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2728 -0.5162 0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2904 -0.5063 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9066 0.7822 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9267 0.2618 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5488 0.2818 -1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5122 4.1571 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4469 0.4300 -2.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1382 1.5691 -4.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2039 5.2962 -2.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5219 4.0014 -4.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 M END > TRANYLCYPROMINE > 288 $$$$ edesign 21 21 0 0 0 0 0 0 0 0 0 -0.9765 -0.7196 0.0079 O 0 0 0 0 0 0 0 0 0 1.4082 3.0991 0.0049 O 0 0 0 0 0 0 0 0 0 -0.0161 1.3346 0.0094 N 0 0 0 0 0 0 0 0 0 1.4375 -0.4824 -0.0143 C 0 0 0 0 0 0 0 0 0 2.2545 0.8258 -0.0150 C 0 0 0 0 0 0 0 0 0 1.7442 -1.3080 1.2368 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.7231 -1.2963 -1.2779 C 0 0 0 0 0 0 0 0 0 1.1947 1.9057 0.0009 C 0 0 0 0 0 0 0 0 0 0.9215 -2.5977 1.2111 C 0 0 0 0 0 0 0 0 0 2.8793 0.8884 0.8759 H 0 0 0 0 0 0 0 0 0 2.8622 0.8980 -0.9170 H 0 0 0 0 0 0 0 0 0 2.8058 -1.5546 1.2582 H 0 0 0 0 0 0 0 0 0 1.4874 -0.7308 2.1250 H 0 0 0 0 0 0 0 0 0 2.7818 -1.5532 -1.3131 H 0 0 0 0 0 0 0 0 0 1.1279 -2.2093 -1.2643 H 0 0 0 0 0 0 0 0 0 1.4631 -0.7062 -2.1567 H 0 0 0 0 0 0 0 0 0 -0.8388 1.8483 0.0162 H 0 0 0 0 0 0 0 0 0 -0.1400 -2.3511 1.1898 H 0 0 0 0 0 0 0 0 0 1.1783 -3.1749 0.3229 H 0 0 0 0 0 0 0 0 0 1.1400 -3.1859 2.1024 H 0 0 0 0 0 0 0 0 0 1 7 2 0 2 0 0 2 9 2 0 2 0 0 3 7 1 0 2 0 0 3 9 1 0 2 0 0 3 18 1 0 2 0 0 4 5 1 0 2 0 0 4 6 1 0 2 0 0 4 7 1 0 2 0 0 4 8 1 0 2 0 0 5 9 1 0 2 0 0 5 11 1 0 2 0 0 5 12 1 0 2 0 0 6 10 1 0 2 0 0 6 13 1 0 2 0 0 6 14 1 0 2 0 0 8 15 1 0 2 0 0 8 16 1 0 2 0 0 8 17 1 0 2 0 0 10 19 1 0 2 0 0 10 20 1 0 2 0 0 10 21 1 0 2 0 0 M END > ETHOSUXIMIDE > 289 $$$$ edesign 48 50 0 0 0 0 0 0 0 0 0 -0.0142 1.5841 -0.4375 S 0 0 0 0 0 0 0 0 0 0.8919 -4.9902 0.5215 O 0 0 0 0 0 0 0 0 0 2.2667 -0.1601 0.6211 N 0 0 0 0 0 0 0 0 0 4.8137 -2.4864 2.0477 N 0 0 0 0 0 0 0 0 0 4.0217 -1.8195 1.0055 C 0 0 0 0 0 0 0 0 0 3.1212 -0.7622 1.6475 C 0 0 0 0 0 0 0 0 0 1.1138 -0.8411 0.2297 C 0 0 0 0 0 0 0 0 0 2.6416 1.0681 0.0779 C 0 0 0 0 0 0 0 0 0 4.9616 -1.1479 0.0022 C 0 0 0 0 0 0 0 0 0 0.0011 -0.1660 -0.2705 C 0 0 0 0 0 0 0 0 0 1.7036 1.9550 -0.4368 C 0 0 0 0 0 0 0 0 0 1.0893 -2.2203 0.3473 C 0 0 0 0 0 0 0 0 0 3.9913 1.4021 0.0563 C 0 0 0 0 0 0 0 0 0 3.8668 -3.2415 2.8790 C 0 0 0 0 0 0 0 0 0 5.6596 -3.4757 1.3668 C 0 0 0 0 0 0 0 0 0 -0.0500 -2.9398 -0.0361 C 0 0 0 0 0 0 0 0 0 -1.1332 -0.8867 -0.6518 C 0 0 0 0 0 0 0 0 0 2.1280 3.1695 -0.9672 C 0 0 0 0 0 0 0 0 0 -1.1642 -2.2556 -0.5385 C 0 0 0 0 0 0 0 0 0 4.4027 2.6104 -0.4741 C 0 0 0 0 0 0 0 0 0 3.4708 3.4937 -0.9847 C 0 0 0 0 0 0 0 0 0 -0.0755 -4.4009 0.0867 C 0 0 0 0 0 0 0 0 0 -1.3034 -5.1706 -0.3271 C 0 0 0 0 0 0 0 0 0 -1.0693 -6.6652 -0.0989 C 0 0 0 0 0 0 0 0 0 3.4061 -2.5564 0.4896 H 0 0 0 0 0 0 0 0 0 3.7382 0.0107 2.1059 H 0 0 0 0 0 0 0 0 0 2.4985 -1.2299 2.4101 H 0 0 0 0 0 0 0 0 0 5.5163 -1.9113 -0.5433 H 0 0 0 0 0 0 0 0 0 4.3781 -0.5517 -0.6994 H 0 0 0 0 0 0 0 0 0 5.6599 -0.5021 0.5346 H 0 0 0 0 0 0 0 0 0 1.9507 -2.7430 0.7363 H 0 0 0 0 0 0 0 0 0 4.7216 0.7139 0.4554 H 0 0 0 0 0 0 0 0 0 4.4037 -3.7196 3.6983 H 0 0 0 0 0 0 0 0 0 3.1167 -2.5620 3.2838 H 0 0 0 0 0 0 0 0 0 3.3774 -4.0031 2.2720 H 0 0 0 0 0 0 0 0 0 6.3079 -2.9689 0.6519 H 0 0 0 0 0 0 0 0 0 6.2697 -3.9998 2.1024 H 0 0 0 0 0 0 0 0 0 5.0290 -4.1924 0.8408 H 0 0 0 0 0 0 0 0 0 -1.9944 -0.3627 -1.0393 H 0 0 0 0 0 0 0 0 0 1.4032 3.8627 -1.3680 H 0 0 0 0 0 0 0 0 0 -2.0461 -2.8032 -0.8365 H 0 0 0 0 0 0 0 0 0 5.4523 2.8645 -0.4885 H 0 0 0 0 0 0 0 0 0 3.7925 4.4382 -1.3981 H 0 0 0 0 0 0 0 0 0 -2.1559 -4.8414 0.2671 H 0 0 0 0 0 0 0 0 0 -1.5056 -4.9915 -1.3831 H 0 0 0 0 0 0 0 0 0 -0.2168 -6.9944 -0.6930 H 0 0 0 0 0 0 0 0 0 -0.8670 -6.8443 0.9571 H 0 0 0 0 0 0 0 0 0 -1.9574 -7.2219 -0.3982 H 0 0 0 0 0 0 0 0 0 1 10 1 0 2 0 0 1 11 1 0 2 0 0 2 22 2 0 2 0 0 3 6 1 0 2 0 0 3 7 1 0 2 0 0 3 8 1 0 2 0 0 5 4 1 0 2 0 0 4 14 1 0 2 0 0 4 15 1 0 2 0 0 5 6 1 0 2 0 0 5 9 1 0 2 0 0 5 25 1 0 2 0 0 6 26 1 0 2 0 0 6 27 1 0 2 0 0 7 10 2 0 2 0 0 7 12 1 0 2 0 0 8 11 1 0 2 0 0 8 13 2 0 2 0 0 9 28 1 0 2 0 0 9 29 1 0 2 0 0 9 30 1 0 2 0 0 10 17 1 0 2 0 0 11 18 2 0 2 0 0 12 16 2 0 2 0 0 12 31 1 0 2 0 0 13 20 1 0 2 0 0 13 32 1 0 2 0 0 14 33 1 0 2 0 0 14 34 1 0 2 0 0 14 35 1 0 2 0 0 15 36 1 0 2 0 0 15 37 1 0 2 0 0 15 38 1 0 2 0 0 16 19 1 0 2 0 0 16 22 1 0 2 0 0 17 19 2 0 2 0 0 17 39 1 0 2 0 0 18 21 1 0 2 0 0 18 40 1 0 2 0 0 19 41 1 0 2 0 0 20 21 2 0 2 0 0 20 42 1 0 2 0 0 21 43 1 0 2 0 0 22 23 1 0 2 0 0 23 24 1 0 2 0 0 23 44 1 0 2 0 0 23 45 1 0 2 0 0 24 46 1 0 2 0 0 24 47 1 0 2 0 0 24 48 1 0 2 0 0 M END > PROPIOMAZINE > DISCONTINUED > 290 $$$$ edesign 54 56 0 0 0 0 0 0 0 0 0 -1.0024 1.4032 -0.7957 O 0 0 0 0 0 0 0 0 0 -1.3540 -0.0026 -3.1394 O 0 0 0 0 0 0 0 0 0 -1.1174 -2.7401 -3.1408 O 0 0 0 0 0 0 0 0 0 -1.0975 2.8743 5.0799 O 0 0 0 0 0 0 0 0 0 0.9541 1.4235 5.4906 O 0 0 0 0 0 0 0 0 0 3.5725 0.6928 1.1331 O 0 0 0 0 0 0 0 0 0 3.0439 -0.9950 2.4724 N 0 0 0 0 0 0 0 0 0 1.7500 -1.1747 1.8092 C 0 0 0 0 0 0 0 0 0 1.2929 -2.6068 1.9985 C 0 0 0 0 0 0 0 0 0 -0.1850 -2.7623 1.6501 C 0 0 0 0 0 0 0 0 0 0.7575 -0.1865 2.3873 C 0 0 0 0 0 0 0 0 0 -0.4864 -2.0277 0.3690 C 0 0 0 0 0 0 0 0 0 -0.5922 -0.6405 0.3758 C 0 0 0 0 0 0 0 0 0 -0.3822 0.1208 1.6431 C 0 0 0 0 0 0 0 0 0 -0.8884 0.0491 -0.8038 C 0 0 0 0 0 0 0 0 0 -0.6596 -2.7267 -0.8068 C 0 0 0 0 0 0 0 0 0 1.0571 0.3230 3.5945 C 0 0 0 0 0 0 0 0 0 -1.3326 1.0544 1.9668 C 0 0 0 0 0 0 0 0 0 -1.0657 -0.6616 -1.9840 C 0 0 0 0 0 0 0 0 0 -0.9486 -2.0471 -1.9838 C 0 0 0 0 0 0 0 0 0 0.4333 1.2339 4.3995 C 0 0 0 0 0 0 0 0 0 3.8859 -0.0284 2.0565 C 0 0 0 0 0 0 0 0 0 -1.4883 1.8691 3.0275 C 0 0 0 0 0 0 0 0 0 -0.7156 1.9737 4.1418 C 0 0 0 0 0 0 0 0 0 5.2169 0.1564 2.7387 C 0 0 0 0 0 0 0 0 0 -2.3928 1.7015 -0.9365 C 0 0 0 0 0 0 0 0 0 -0.1121 0.2140 -3.8123 C 0 0 0 0 0 0 0 0 0 -0.9381 -4.1220 -2.8244 C 0 0 0 0 0 0 0 0 0 -2.3039 3.4768 4.6071 C 0 0 0 0 0 0 0 0 0 1.8669 -0.9770 0.7437 H 0 0 0 0 0 0 0 0 0 1.8827 -3.2586 1.3540 H 0 0 0 0 0 0 0 0 0 1.4479 -2.8974 3.0375 H 0 0 0 0 0 0 0 0 0 -0.4187 -3.8196 1.5253 H 0 0 0 0 0 0 0 0 0 -0.7926 -2.3503 2.4558 H 0 0 0 0 0 0 0 0 0 3.2946 -1.5718 3.2109 H 0 0 0 0 0 0 0 0 0 -0.5706 -3.8031 -0.8130 H 0 0 0 0 0 0 0 0 0 1.9744 -0.0655 4.0118 H 0 0 0 0 0 0 0 0 0 -2.1099 1.1569 1.2240 H 0 0 0 0 0 0 0 0 0 -2.3426 2.5287 2.9881 H 0 0 0 0 0 0 0 0 0 5.1076 0.8601 3.5640 H 0 0 0 0 0 0 0 0 0 5.5647 -0.8026 3.1226 H 0 0 0 0 0 0 0 0 0 5.9411 0.5456 2.0230 H 0 0 0 0 0 0 0 0 0 -2.7714 1.2457 -1.8513 H 0 0 0 0 0 0 0 0 0 -2.9381 1.3046 -0.0801 H 0 0 0 0 0 0 0 0 0 -2.5295 2.7818 -0.9853 H 0 0 0 0 0 0 0 0 0 -0.3007 0.6633 -4.7873 H 0 0 0 0 0 0 0 0 0 0.5110 0.8828 -3.2185 H 0 0 0 0 0 0 0 0 0 0.4006 -0.7387 -3.9442 H 0 0 0 0 0 0 0 0 0 -1.6766 -4.4235 -2.0816 H 0 0 0 0 0 0 0 0 0 -1.0647 -4.7207 -3.7264 H 0 0 0 0 0 0 0 0 0 0.0639 -4.2760 -2.4238 H 0 0 0 0 0 0 0 0 0 -2.1099 3.9863 3.6632 H 0 0 0 0 0 0 0 0 0 -3.0597 2.7062 4.4554 H 0 0 0 0 0 0 0 0 0 -2.6624 4.1976 5.3420 H 0 0 0 0 0 0 0 0 0 1 15 1 0 2 0 0 1 26 1 0 2 0 0 2 19 1 0 2 0 0 2 27 1 0 2 0 0 3 20 1 0 2 0 0 3 28 1 0 2 0 0 4 24 1 0 2 0 0 4 29 1 0 2 0 0 5 21 2 0 2 0 0 6 22 2 0 2 0 0 8 7 1 0 2 0 0 7 22 1 0 2 0 0 7 35 1 0 2 0 0 8 9 1 0 2 0 0 8 11 1 0 2 0 0 8 30 1 0 2 0 0 9 10 1 0 2 0 0 9 31 1 0 2 0 0 9 32 1 0 2 0 0 10 12 1 0 2 0 0 10 33 1 0 2 0 0 10 34 1 0 2 0 0 11 14 1 0 2 0 0 11 17 2 0 2 0 0 12 13 1 0 2 0 0 12 16 2 0 2 0 0 13 14 1 0 2 0 0 13 15 2 0 2 0 0 14 18 2 0 2 0 0 15 19 1 0 2 0 0 16 20 1 0 2 0 0 16 36 1 0 2 0 0 17 21 1 0 2 0 0 17 37 1 0 2 0 0 18 23 1 0 2 0 0 18 38 1 0 2 0 0 19 20 2 0 2 0 0 21 24 1 0 2 0 0 22 25 1 0 2 0 0 23 24 2 0 2 0 0 23 39 1 0 2 0 0 25 40 1 0 2 0 0 25 41 1 0 2 0 0 25 42 1 0 2 0 0 26 43 1 0 2 0 0 26 44 1 0 2 0 0 26 45 1 0 2 0 0 27 46 1 0 2 0 0 27 47 1 0 2 0 0 27 48 1 0 2 0 0 28 49 1 0 2 0 0 28 50 1 0 2 0 0 28 51 1 0 2 0 0 29 52 1 0 2 0 0 29 53 1 0 2 0 0 29 54 1 0 2 0 0 M END > COLCHICINE > 291 $$$$ edesign 27 27 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 2.1202 -0.0024 1.2311 N 0 0 0 0 0 0 0 0 0 0.7421 -0.5109 1.2415 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0.7074 -0.4901 -1.2379 C 0 0 0 0 0 0 0 0 0 0.0259 -0.0175 2.5003 C 0 0 0 0 0 0 0 0 0 0.2224 -1.5880 -1.9235 C 0 0 0 0 0 0 0 0 0 1.8363 0.1655 -1.6927 C 0 0 0 0 0 0 0 0 0 2.9228 -0.9420 2.0255 C 0 0 0 0 0 0 0 0 0 0.8694 -2.0338 -3.0608 C 0 0 0 0 0 0 0 0 0 2.4833 -0.2803 -2.8300 C 0 0 0 0 0 0 0 0 0 2.0013 -1.3815 -3.5127 C 0 0 0 0 0 0 0 0 0 0.7568 -1.6008 1.2356 H 0 0 0 0 0 0 0 0 0 -1.0205 -0.3814 0.0098 H 0 0 0 0 0 0 0 0 0 -0.9967 -0.3948 2.5081 H 0 0 0 0 0 0 0 0 0 0.5531 -0.3786 3.3834 H 0 0 0 0 0 0 0 0 0 0.0111 1.0724 2.5063 H 0 0 0 0 0 0 0 0 0 2.4483 -0.0734 0.2796 H 0 0 0 0 0 0 0 0 0 -0.6619 -2.0977 -1.5705 H 0 0 0 0 0 0 0 0 0 2.2125 1.0262 -1.1597 H 0 0 0 0 0 0 0 0 0 0.9045 1.7168 0.0026 H 0 0 0 0 0 0 0 0 0 3.9595 -0.6058 2.0476 H 0 0 0 0 0 0 0 0 0 2.5326 -0.9836 3.0424 H 0 0 0 0 0 0 0 0 0 2.8720 -1.9336 1.5759 H 0 0 0 0 0 0 0 0 0 0.4909 -2.8921 -3.5961 H 0 0 0 0 0 0 0 0 0 3.3650 0.2321 -3.1856 H 0 0 0 0 0 0 0 0 0 2.5070 -1.7300 -4.4011 H 0 0 0 0 0 0 0 0 0 4 1 1 0 2 0 0 1 21 1 0 2 0 0 3 2 1 0 2 0 0 2 9 1 0 2 0 0 2 18 1 0 2 0 0 3 4 1 0 2 0 0 3 6 1 0 2 0 0 3 13 1 0 2 0 0 4 5 1 0 2 0 0 4 14 1 0 2 0 0 5 7 2 0 2 0 0 5 8 1 0 2 0 0 6 15 1 0 2 0 0 6 16 1 0 2 0 0 6 17 1 0 2 0 0 7 10 1 0 2 0 0 7 19 1 0 2 0 0 8 11 2 0 2 0 0 8 20 1 0 2 0 0 9 22 1 0 2 0 0 9 23 1 0 2 0 0 9 24 1 0 2 0 0 10 12 2 0 2 0 0 10 25 1 0 2 0 0 11 12 1 0 2 0 0 11 26 1 0 2 0 0 12 27 1 0 2 0 0 M END > PSEUDOEPHEDRINE > 292 $$$$ edesign 44 46 0 0 0 0 0 0 0 0999 -0.0188 1.5386 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5017 -0.3797 -0.0144 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4701 1.9550 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9188 2.0541 -1.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9527 -0.4503 -1.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4555 0.7994 -2.2142 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1791 0.7937 0.5988 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 0.8105 -3.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8348 0.7811 2.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 0.7801 -2.2723 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6335 1.3607 -3.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 1.8995 -4.1776 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 1.3406 -3.3607 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7084 2.0446 -2.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1323 1.9243 -2.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 2.0546 -4.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7745 2.0347 -6.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3503 1.3799 -5.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4505 3.3644 -6.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7064 4.0405 -5.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2822 3.3857 -4.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5254 1.9160 -0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 1.9064 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4771 -0.3949 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4942 -0.3853 -0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6999 -1.3081 0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6431 2.8825 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4738 2.9369 -1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0055 2.1254 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0409 -0.4917 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5317 -1.3398 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1852 -0.1477 2.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3106 1.6272 2.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7533 0.8546 2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4882 0.3083 -3.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3033 1.5835 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4329 3.0989 -2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4500 2.3800 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3587 1.5074 -7.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6034 0.3410 -5.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7816 3.8759 -7.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4533 5.0794 -6.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7014 3.9141 -4.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 28 1 0 0 0 0 5 7 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > ATROPINE > 293 $$$$ edesign 39 40 0 0 0 0 0 0 0 0 0 -0.0045 1.3950 -0.3728 N 0 0 0 0 0 0 0 0 0 -0.3543 -0.0255 -0.5066 C 0 0 0 0 0 0 0 0 0 -1.7751 -0.2521 0.0138 C 0 0 0 0 0 0 0 0 0 0.2227 1.6408 1.0576 C 0 0 0 0 0 0 0 0 0 0.6276 -0.8714 0.3065 C 0 0 0 0 0 0 0 0 0 -2.7573 0.4590 -0.8811 C 0 0 0 0 0 0 0 0 0 1.2900 1.5759 -1.0431 C 0 0 0 0 0 0 0 0 0 0.2776 3.1255 1.3096 C 0 0 0 0 0 0 0 0 0 -3.2174 -0.1572 -2.0298 C 0 0 0 0 0 0 0 0 0 -3.2024 1.7253 -0.5503 C 0 0 0 0 0 0 0 0 0 -0.8798 3.8187 1.6110 C 0 0 0 0 0 0 0 0 0 1.4862 3.7934 1.2449 C 0 0 0 0 0 0 0 0 0 -4.1182 0.4951 -2.8506 C 0 0 0 0 0 0 0 0 0 -4.1032 2.3776 -1.3712 C 0 0 0 0 0 0 0 0 0 -0.8295 5.1806 1.8421 C 0 0 0 0 0 0 0 0 0 1.5365 5.1553 1.4761 C 0 0 0 0 0 0 0 0 0 -4.5593 1.7635 -2.5226 C 0 0 0 0 0 0 0 0 0 0.3783 5.8494 1.7723 C 0 0 0 0 0 0 0 0 0 -0.3012 -0.3154 -1.5560 H 0 0 0 0 0 0 0 0 0 -1.9946 -1.3198 0.0180 H 0 0 0 0 0 0 0 0 0 -1.8576 0.1398 1.0275 H 0 0 0 0 0 0 0 0 0 -0.5919 1.2040 1.6352 H 0 0 0 0 0 0 0 0 0 1.1664 1.1860 1.3589 H 0 0 0 0 0 0 0 0 0 0.4454 -1.9281 0.1110 H 0 0 0 0 0 0 0 0 0 1.6485 -0.6195 0.0194 H 0 0 0 0 0 0 0 0 0 0.4885 -0.6691 1.3685 H 0 0 0 0 0 0 0 0 0 1.5324 2.6378 -1.0846 H 0 0 0 0 0 0 0 0 0 2.0643 1.0479 -0.4865 H 0 0 0 0 0 0 0 0 0 1.2339 1.1762 -2.0556 H 0 0 0 0 0 0 0 0 0 -2.8728 -1.1481 -2.2861 H 0 0 0 0 0 0 0 0 0 -2.8465 2.2048 0.3496 H 0 0 0 0 0 0 0 0 0 -1.8235 3.2962 1.6655 H 0 0 0 0 0 0 0 0 0 2.3912 3.2510 1.0141 H 0 0 0 0 0 0 0 0 0 -4.4772 0.0140 -3.7485 H 0 0 0 0 0 0 0 0 0 -4.4512 3.3667 -1.1126 H 0 0 0 0 0 0 0 0 0 -1.7339 5.7223 2.0769 H 0 0 0 0 0 0 0 0 0 2.4808 5.6770 1.4259 H 0 0 0 0 0 0 0 0 0 -5.2629 2.2733 -3.1641 H 0 0 0 0 0 0 0 0 0 0.4175 6.9135 1.9525 H 0 0 0 0 0 0 0 0 0 1 2 1 0 2 0 0 1 4 1 0 2 0 0 1 7 1 0 2 0 0 2 3 1 0 2 0 0 2 5 1 0 2 0 0 2 19 1 0 2 0 0 3 6 1 0 2 0 0 3 20 1 0 2 0 0 3 21 1 0 2 0 0 4 8 1 0 2 0 0 4 22 1 0 2 0 0 4 23 1 0 2 0 0 5 24 1 0 2 0 0 5 25 1 0 2 0 0 5 26 1 0 2 0 0 6 9 2 0 2 0 0 6 10 1 0 2 0 0 7 27 1 0 2 0 0 7 28 1 0 2 0 0 7 29 1 0 2 0 0 8 11 2 0 2 0 0 8 12 1 0 2 0 0 9 13 1 0 2 0 0 9 30 1 0 2 0 0 10 14 2 0 2 0 0 10 31 1 0 2 0 0 11 15 1 0 2 0 0 11 32 1 0 2 0 0 12 16 2 0 2 0 0 12 33 1 0 2 0 0 13 17 2 0 2 0 0 13 34 1 0 2 0 0 14 17 1 0 2 0 0 14 35 1 0 2 0 0 15 18 2 0 2 0 0 15 36 1 0 2 0 0 16 18 1 0 2 0 0 16 37 1 0 2 0 0 17 38 1 0 2 0 0 18 39 1 0 2 0 0 M END > BENZPHETAMINE > 294 $$$$ edesign 16 17 0 0 0 0 0 0 0 0999 V2000 3.9469 -0.6368 -0.0396 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3775 0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 -2.0017 -0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9440 -0.9486 0.0064 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3213 1.4640 -0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1166 3.4404 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 -0.6514 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 0.1244 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1543 2.0711 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3871 -2.1318 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8626 1.8520 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6051 -2.7224 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9210 -3.0705 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2636 3.9021 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9430 3.9484 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 11 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 11 14 1 0 0 0 0 M END > THIOGUANINE > 295 $$$$ edesign 44 46 0 0 0 0 0 0 0 0999 -0.0188 1.5386 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5017 -0.3797 -0.0144 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4701 1.9550 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9188 2.0541 -1.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9527 -0.4503 -1.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4555 0.7994 -2.2142 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1791 0.7937 0.5988 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 0.8105 -3.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8348 0.7811 2.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 0.7801 -2.2723 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6335 1.3607 -3.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 1.8995 -4.1776 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 1.3406 -3.3607 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6290 -0.1085 -3.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2913 -0.7524 -2.1623 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 2.0546 -4.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 -2.6170 -1.6609 -2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4773 4.6900 -5.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7212 3.5238 -3.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7816 3.8759 -7.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 1.8984 -7.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5667 0.7346 -5.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 28 1 0 0 0 0 5 7 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > ATROPINE > 296 $$$$ edesign 66 69 0 0 0 0 0 0 0 0999 V2000 0.0787 1.1928 0.1259 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0986 -0.7664 0.0552 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 -2.3800 -2.4365 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4152 -1.2430 -6.3441 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2547 -0.8841 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9977 -2.3933 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0543 -0.4730 -1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3001 -2.7396 -1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3015 -0.9196 -2.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4305 -2.7325 -3.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0409 -0.5487 1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0605 -0.1486 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3645 -2.6178 -4.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5808 -2.9099 -6.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3927 0.7621 1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 -1.5527 2.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0542 -4.3212 -6.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4889 -2.7496 -7.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1138 1.0697 2.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1361 -1.2451 3.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 -1.9691 -6.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4834 0.0664 3.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 1.9014 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9336 -5.3877 -6.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9732 -2.8418 -8.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3085 -4.5494 -6.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8386 -2.5159 -7.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0869 3.4084 0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 -6.6823 -6.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8061 -2.6947 -9.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 -5.8440 -6.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6716 -2.3688 -8.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9120 -6.9104 -6.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1549 -2.4558 -9.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3617 -2.6835 0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 -2.9266 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0349 -0.9483 -1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1741 0.6104 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0917 -3.8091 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6367 -2.1868 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3120 -0.4627 -2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8544 -0.6056 -3.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 -2.0527 -3.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0631 -3.7557 -3.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1777 -3.3366 -4.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7749 -1.6091 -4.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1039 1.5460 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1442 -2.5775 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3881 2.0940 2.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4287 -2.0296 3.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0465 0.3068 4.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9178 1.6005 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9099 1.6606 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 -5.2096 -6.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0806 -3.0284 -8.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 -3.7162 -6.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2424 -2.4486 -6.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 3.7093 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5229 3.6492 1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0381 3.9404 0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1376 -7.5155 -6.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4031 -2.7660 -10.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8562 -6.0222 -5.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7262 -2.1866 -8.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2894 -7.9218 -5.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8057 -2.3405 -10.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 23 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 21 3 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 9 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 13 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 15 47 1 0 0 0 0 16 20 2 0 0 0 0 16 48 1 0 0 0 0 17 24 2 0 0 0 0 17 26 1 0 0 0 0 18 25 2 0 0 0 0 18 27 1 0 0 0 0 19 22 2 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 22 51 1 0 0 0 0 23 28 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 29 1 0 0 0 0 24 54 1 0 0 0 0 25 30 1 0 0 0 0 25 55 1 0 0 0 0 26 31 2 0 0 0 0 26 56 1 0 0 0 0 27 32 2 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 33 2 0 0 0 0 29 61 1 0 0 0 0 30 34 2 0 0 0 0 30 62 1 0 0 0 0 31 33 1 0 0 0 0 31 63 1 0 0 0 0 32 34 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 M END > DIPHENOXYLATE > 297 $$$$ edesign 32 32 0 0 0 0 0 0 0 0999 -0.0167 1.3819 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1764 2.0910 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 1.4166 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 -0.6786 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 2.0459 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4034 0.0348 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2351 -2.0374 -0.0207 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 3.5979 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0380 4.0985 1.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 7.6587 2.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8993 6.1289 2.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 5.6283 1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7606 8.1593 4.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9253 -0.5576 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3093 1.9702 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4419 2.1774 0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 -0.4901 -0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2307 -2.3119 -0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0790 3.9757 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3046 3.9533 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1156 3.7206 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8901 3.7431 2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8017 8.0366 2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0272 8.0141 2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7514 5.7735 3.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 5.7510 3.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9403 6.0062 1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1659 5.9837 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6127 7.8039 4.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7464 9.2492 4.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1617 7.7815 4.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 5 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 7 2 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 M END > ACRISORCIN > DISCONTINUED > 298 $$$$ edesign 39 41 0 0 0 0 0 0 0 0999 V2000 0.3436 -4.6060 -0.6129 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0723 1.6570 -0.2712 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7156 0.4604 4.9471 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4197 -0.0834 0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0872 0.0748 2.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2887 -0.7904 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7262 1.3152 0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1732 -0.7155 1.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8247 -0.3100 4.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1977 -0.0910 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 2.1649 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3286 -2.1847 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0344 1.7799 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8424 -0.8069 -0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0820 3.4763 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2910 -2.8738 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3541 3.0774 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1626 1.8193 5.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5907 -0.1210 6.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7930 -2.1808 -1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3759 3.9232 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1246 -0.1444 2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 1.1398 2.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0141 -1.3749 4.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7872 -0.0907 4.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1248 -1.7907 1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1737 -2.7243 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7976 1.1203 0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6928 -0.2777 -1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3271 4.1453 -0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 3.4344 0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7925 2.4328 5.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1311 2.2545 4.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1537 1.7787 5.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8868 -1.1697 6.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2368 0.4198 6.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5561 -0.0447 6.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6031 -2.7211 -1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6288 4.9386 -0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 8 26 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 12 27 1 0 0 0 0 13 17 1 0 0 0 0 13 28 1 0 0 0 0 14 20 2 0 0 0 0 14 29 1 0 0 0 0 15 21 1 0 0 0 0 15 30 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > CHLORPROTHIXENE > DISCONTINUED > 299 $$$$ edesign 31 32 0 0 0 0 0 0 0 0 0 -4.4475 -0.1102 -0.8377 Cl 0 0 0 0 0 0 0 0 0 -2.7906 2.9437 5.1155 Cl 0 0 0 0 0 0 0 0 0 0.0820 1.3700 -0.2277 S 0 0 0 0 0 0 0 0 0 0.1981 1.9937 5.1837 S 0 0 0 0 0 0 0 0 0 0.0829 -0.0506 -0.2617 O 0 0 0 0 0 0 0 0 0 1.2289 2.2027 -0.3290 O 0 0 0 0 0 0 0 0 0 1.5182 1.5873 4.8500 O 0 0 0 0 0 0 0 0 0 -0.6701 1.3137 6.0799 O 0 0 0 0 0 0 0 0 0 -0.9571 1.8623 -1.4370 N 0 0 0 0 0 0 0 0 0 -2.7570 2.3670 0.0482 N 0 0 0 0 0 0 0 0 0 0.3373 3.5345 5.7743 N 0 0 0 0 0 0 0 0 0 -2.3953 1.6524 -1.1733 C 0 0 0 0 0 0 0 0 0 -0.7243 1.8251 1.2782 C 0 0 0 0 0 0 0 0 0 -2.0436 2.2580 1.2431 C 0 0 0 0 0 0 0 0 0 -2.6715 0.1582 -0.9945 C 0 0 0 0 0 0 0 0 0 -0.0421 1.7462 2.4738 C 0 0 0 0 0 0 0 0 0 -0.4735 2.4652 -2.6816 C 0 0 0 0 0 0 0 0 0 -2.6766 2.5990 2.4369 C 0 0 0 0 0 0 0 0 0 -0.6732 2.0921 3.6553 C 0 0 0 0 0 0 0 0 0 -1.9936 2.5158 3.6338 C 0 0 0 0 0 0 0 0 0 -2.9802 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0 3.6674 1.8547 -0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3678 1.3963 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2169 -0.6896 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4212 -0.0137 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8249 -0.3418 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5113 0.8075 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4084 2.0287 0.0292 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 3.6213 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -2.2395 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0145 0.9129 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2339 -1.7694 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3755 -0.5194 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2336 -1.3415 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1346 3.9898 -1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2597 3.9689 0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0394 3.9951 0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2964 -2.6086 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2006 -2.5828 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4210 -2.6168 -0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3051 1.9634 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4217 0.4206 0.8313 H 0 0 0 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0 0 0 0 0 0 0 -0.7527 -0.3030 1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9942 3.8612 -1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5412 3.8424 -2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2446 2.3199 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9320 -2.4264 -2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5572 7.1674 -1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1563 5.6753 -1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 5.6951 -2.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9177 5.7478 -1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9522 7.2101 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6653 5.7337 -3.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0032 4.4386 1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5883 -2.7662 1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2719 -3.8160 -0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7177 3.9132 0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 12 1 0 0 0 0 3 6 2 0 0 0 0 3 11 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 18 2 0 0 0 0 11 29 1 0 0 0 0 12 19 2 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 21 2 0 0 0 0 14 33 1 0 0 0 0 15 20 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > AMITRIPTYLINE > 309 $$$$ edesign 28 29 0 0 0 0 0 0 0 0999 V2000 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1336 5.2737 -1.3204 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.2549 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 1.8620 -1.3139 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7576 4.2263 -0.8475 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1097 2.9584 4.8238 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 1.8752 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8324 0.9825 2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7572 3.1248 2.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1571 3.2074 -1.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 2.5950 3.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 1.3386 3.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4761 3.4872 3.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8979 3.7508 -2.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8492 5.0858 -2.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4769 6.1545 -3.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 1.1845 -1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 0.0058 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0537 3.8180 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2546 0.6412 3.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3351 4.4631 3.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3863 3.2205 -3.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2628 7.1346 -2.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0662 6.0992 -4.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5556 6.0027 -3.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7384 2.3331 5.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9873 3.8360 5.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 6 1 0 0 0 0 2 16 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 M END > SULFAMETHOXAZOLE > 310 $$$$ edesign 56 59 0 0 0 0 0 0 0 0999 V2000 -0.0218 1.7537 0.0117 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0548 -4.5458 -0.0733 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1109 -3.1089 1.2124 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3993 -5.6989 0.9921 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2886 -0.0772 0.8242 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1015 -3.5811 2.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4108 -4.2961 0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1220 -2.3228 1.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0995 -4.5116 1.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4087 -5.2267 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2007 -1.5939 0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1707 -0.7752 1.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3883 -6.4850 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 -0.7191 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6482 1.2001 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6950 2.1303 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1045 -2.1089 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9962 1.5389 0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1360 -0.6872 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0338 -2.7842 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1025 3.3921 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1557 -2.0678 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3912 2.7949 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4445 3.7206 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 -4.8304 -0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9942 -6.3350 -0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6326 -2.7270 2.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5946 -4.1215 2.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9403 -4.8212 1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6464 -3.9900 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5301 -2.9880 2.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6364 -1.5936 2.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8639 -4.8178 2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5699 -3.9866 0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9157 -4.6862 -0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8776 -6.0807 -0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7926 -0.9287 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6863 -2.3231 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6851 -0.0460 2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5788 -1.4404 2.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2048 -6.7695 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9136 -7.3821 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7801 -5.8865 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 -2.6654 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7382 0.8176 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0105 -0.1335 -0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3659 4.1186 -0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0434 -2.5901 -0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4398 3.0527 -0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7537 4.7018 -0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4560 -4.3907 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8534 -4.3693 -1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 -6.7747 -1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8802 -6.7961 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0064 -6.5060 -1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 21 1 0 0 0 0 2 26 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 22 2 0 0 0 0 18 21 2 0 0 0 0 18 45 1 0 0 0 0 19 24 1 0 0 0 0 19 46 1 0 0 0 0 20 23 2 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 M END > THIETHYLPERAZINE > DISCONTINUED > 311 $$$$ edesign 62 66 0 0 0 0 0 0 0 0 0 -3.4318 0.8359 -3.2260 F 0 0 0 0 0 0 0 0 0 -2.0248 -3.1719 -4.6443 F 0 0 0 0 0 0 0 0 0 -0.9910 1.7029 0.6920 O 0 0 0 0 0 0 0 0 0 1.0359 1.3959 -0.3157 O 0 0 0 0 0 0 0 0 0 -4.2481 -1.8130 -0.8917 O 0 0 0 0 0 0 0 0 0 -0.1832 -1.3106 2.2541 O 0 0 0 0 0 0 0 0 0 -1.7416 -0.6133 4.2240 O 0 0 0 0 0 0 0 0 0 -6.2455 -0.5201 -7.1672 O 0 0 0 0 0 0 0 0 0 -1.8641 -0.3362 -0.3029 C 0 0 0 0 0 0 0 0 0 -1.2311 -0.1482 -1.7074 C 0 0 0 0 0 0 0 0 0 -2.0161 -1.0150 -2.6755 C 0 0 0 0 0 0 0 0 0 -0.8279 0.2729 0.6336 C 0 0 0 0 0 0 0 0 0 -3.4520 -0.4694 -2.7230 C 0 0 0 0 0 0 0 0 0 0.5414 0.0620 -0.0781 C 0 0 0 0 0 0 0 0 0 0.2175 -0.5799 -1.4548 C 0 0 0 0 0 0 0 0 0 -3.2257 0.3318 -0.3306 C 0 0 0 0 0 0 0 0 0 -4.0996 -0.4649 -1.3417 C 0 0 0 0 0 0 0 0 0 -4.2905 -1.3537 -3.6509 C 0 0 0 0 0 0 0 0 0 -1.3901 -0.9321 -4.0694 C 0 0 0 0 0 0 0 0 0 -2.0222 -1.8278 -0.0011 C 0 0 0 0 0 0 0 0 0 -2.1611 -1.8359 -5.0364 C 0 0 0 0 0 0 0 0 0 -0.8748 -0.3529 2.0037 C 0 0 0 0 0 0 0 0 0 0.3545 2.2247 0.6490 C 0 0 0 0 0 0 0 0 0 -3.6239 -1.4360 -4.9924 C 0 0 0 0 0 0 0 0 0 -4.3184 -2.7623 -3.0542 C 0 0 0 0 0 0 0 0 0 -5.6993 -0.8710 -3.7068 C 0 0 0 0 0 0 0 0 0 -1.7848 0.2166 3.0615 C 0 0 0 0 0 0 0 0 0 0.3465 3.6835 0.1879 C 0 0 0 0 0 0 0 0 0 1.0186 2.1015 2.0218 C 0 0 0 0 0 0 0 0 0 -4.2497 -1.1640 -6.1288 C 0 0 0 0 0 0 0 0 0 -6.3422 -0.5883 -4.8288 C 0 0 0 0 0 0 0 0 0 -5.6585 -0.7402 -6.1242 C 0 0 0 0 0 0 0 0 0 -1.2797 0.8977 -2.0103 H 0 0 0 0 0 0 0 0 0 -2.0256 -2.0460 -2.3219 H 0 0 0 0 0 0 0 0 0 1.2316 -0.5372 0.5158 H 0 0 0 0 0 0 0 0 0 0.2917 -1.6660 -1.4003 H 0 0 0 0 0 0 0 0 0 0.8771 -0.1861 -2.2281 H 0 0 0 0 0 0 0 0 0 -3.6803 0.2890 0.6591 H 0 0 0 0 0 0 0 0 0 -3.1237 1.3693 -0.6488 H 0 0 0 0 0 0 0 0 0 -5.0843 -0.0029 -1.4118 H 0 0 0 0 0 0 0 0 0 -1.4311 0.0976 -4.4247 H 0 0 0 0 0 0 0 0 0 -0.3508 -1.2568 -4.0201 H 0 0 0 0 0 0 0 0 0 -1.0446 -2.2615 0.2092 H 0 0 0 0 0 0 0 0 0 -2.6707 -1.9564 0.8655 H 0 0 0 0 0 0 0 0 0 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20 1 0 2 0 0 10 11 1 0 2 0 0 10 15 1 0 2 0 0 10 33 1 0 2 0 0 11 13 1 0 2 0 0 11 19 1 0 2 0 0 11 34 1 0 2 0 0 12 14 1 0 2 0 0 12 22 1 0 2 0 0 13 17 1 0 2 0 0 13 18 1 0 2 0 0 14 15 1 0 2 0 0 14 35 1 0 2 0 0 15 36 1 0 2 0 0 15 37 1 0 2 0 0 16 17 1 0 2 0 0 16 38 1 0 2 0 0 16 39 1 0 2 0 0 17 40 1 0 2 0 0 18 24 1 0 2 0 0 18 25 1 0 2 0 0 18 26 1 0 2 0 0 19 21 1 0 2 0 0 19 41 1 0 2 0 0 19 42 1 0 2 0 0 20 43 1 0 2 0 0 20 44 1 0 2 0 0 20 45 1 0 2 0 0 21 24 1 0 2 0 0 21 46 1 0 2 0 0 22 27 1 0 2 0 0 23 28 1 0 2 0 0 23 29 1 0 2 0 0 24 30 2 0 2 0 0 25 47 1 0 2 0 0 25 48 1 0 2 0 0 25 49 1 0 2 0 0 26 31 2 0 2 0 0 26 50 1 0 2 0 0 27 52 1 0 2 0 0 27 53 1 0 2 0 0 28 54 1 0 2 0 0 28 55 1 0 2 0 0 28 56 1 0 2 0 0 29 57 1 0 2 0 0 29 58 1 0 2 0 0 29 59 1 0 2 0 0 30 32 1 0 2 0 0 30 60 1 0 2 0 0 31 32 1 0 2 0 0 31 61 1 0 2 0 0 M END > FLUOCINOLONE ACETONIDE > 312 $$$$ edesign 64 68 0 0 0 0 0 0 0 0 0 -1.9110 -3.2050 -4.6490 F 0 0 0 0 0 0 0 0 0 -1.1278 1.6428 0.7703 O 0 0 0 0 0 0 0 0 0 0.9417 1.3755 -0.1585 O 0 0 0 0 0 0 0 0 0 -4.2832 -1.8630 -0.9754 O 0 0 0 0 0 0 0 0 0 -0.3504 -1.3846 2.3254 O 0 0 0 0 0 0 0 0 0 -1.9859 -0.7203 4.2436 O 0 0 0 0 0 0 0 0 0 -6.1099 -0.6981 -7.2252 O 0 0 0 0 0 0 0 0 0 -1.9305 -0.3956 -0.2842 C 0 0 0 0 0 0 0 0 0 -1.2408 -0.1874 -1.6590 C 0 0 0 0 0 0 0 0 0 -1.9744 -1.0557 -2.6652 C 0 0 0 0 0 0 0 0 0 -0.9425 0.2160 0.7016 C 0 0 0 0 0 0 0 0 0 -3.4116 -0.5186 -2.7715 C 0 0 0 0 0 0 0 0 0 0.2016 -0.6013 -1.3493 C 0 0 0 0 0 0 0 0 0 0.4579 0.0321 0.0454 C 0 0 0 0 0 0 0 0 0 -3.2976 0.2566 -0.3633 C 0 0 0 0 0 0 0 0 0 -4.1104 -0.5145 -1.4155 C 0 0 0 0 0 0 0 0 0 -4.1933 -1.3990 -3.7475 C 0 0 0 0 0 0 0 0 0 -1.2852 -0.9727 -4.0274 C 0 0 0 0 0 0 0 0 0 -2.0839 -1.8917 -0.0029 C 0 0 0 0 0 0 0 0 0 -3.4727 -1.4442 -5.0591 C 0 0 0 0 0 0 0 0 0 -2.0129 -1.8653 -5.0390 C 0 0 0 0 0 0 0 0 0 -1.0374 -0.4273 2.0611 C 0 0 0 0 0 0 0 0 0 0.2107 2.1835 0.7874 C 0 0 0 0 0 0 0 0 0 -5.6474 -1.0011 -3.8212 C 0 0 0 0 0 0 0 0 0 -4.1635 -2.8187 -3.1778 C 0 0 0 0 0 0 0 0 0 -5.9183 -0.0014 -4.9451 C 0 0 0 0 0 0 0 0 0 -4.0259 -1.1044 -6.2200 C 0 0 0 0 0 0 0 0 0 -1.9896 0.1241 3.0908 C 0 0 0 0 0 0 0 0 0 0.2005 3.6475 0.3429 C 0 0 0 0 0 0 0 0 0 0.8210 2.0530 2.1844 C 0 0 0 0 0 0 0 0 0 -5.4116 -0.6153 -6.2365 C 0 0 0 0 0 0 0 0 0 -1.2910 0.8604 -1.9553 H 0 0 0 0 0 0 0 0 0 -1.9933 -2.0875 -2.3144 H 0 0 0 0 0 0 0 0 0 -3.3870 0.4972 -3.1659 H 0 0 0 0 0 0 0 0 0 0.2889 -1.6868 -1.3013 H 0 0 0 0 0 0 0 0 0 0.8875 -0.1912 -2.0905 H 0 0 0 0 0 0 0 0 0 1.1318 -0.5627 0.6621 H 0 0 0 0 0 0 0 0 0 -3.7937 0.1971 0.6055 H 0 0 0 0 0 0 0 0 0 -3.1945 1.2990 -0.6649 H 0 0 0 0 0 0 0 0 0 -5.0892 -0.0465 -1.5208 H 0 0 0 0 0 0 0 0 0 -1.3010 0.0591 -4.3784 H 0 0 0 0 0 0 0 0 0 -0.2514 -1.3042 -3.9305 H 0 0 0 0 0 0 0 0 0 -1.1078 -2.3208 0.2233 H 0 0 0 0 0 0 0 0 0 -2.7498 -2.0349 0.8481 H 0 0 0 0 0 0 0 0 0 -2.5035 -2.3851 -0.8796 H 0 0 0 0 0 0 0 0 0 -1.5759 -1.7345 -6.0289 H 0 0 0 0 0 0 0 0 0 -6.2500 -1.8936 -3.9893 H 0 0 0 0 0 0 0 0 0 -5.9398 -0.5530 -2.8716 H 0 0 0 0 0 0 0 0 0 -4.9005 -2.9054 -2.3795 H 0 0 0 0 0 0 0 0 0 -4.3980 -3.5322 -3.9678 H 0 0 0 0 0 0 0 0 0 -3.1708 -3.0300 -2.7804 H 0 0 0 0 0 0 0 0 0 -4.7270 -1.8223 -0.1172 H 0 0 0 0 0 0 0 0 0 -6.9889 0.1887 -5.0210 H 0 0 0 0 0 0 0 0 0 -5.3895 0.9308 -4.7464 H 0 0 0 0 0 0 0 0 0 -3.4639 -1.1866 -7.1386 H 0 0 0 0 0 0 0 0 0 -2.9952 0.1627 2.6720 H 0 0 0 0 0 0 0 0 0 -1.6757 1.1285 3.3751 H 0 0 0 0 0 0 0 0 0 -0.4256 4.2285 1.0200 H 0 0 0 0 0 0 0 0 0 1.2172 4.0400 0.3615 H 0 0 0 0 0 0 0 0 0 -0.1973 3.7170 -0.6695 H 0 0 0 0 0 0 0 0 0 0.9591 0.9986 2.4235 H 0 0 0 0 0 0 0 0 0 1.7855 2.5604 2.2083 H 0 0 0 0 0 0 0 0 0 0.1533 2.5072 2.9165 H 0 0 0 0 0 0 0 0 0 -2.6064 -0.3328 4.8760 H 0 0 0 0 0 0 0 0 0 1 21 1 0 2 0 0 11 2 1 0 2 0 0 2 23 1 0 2 0 0 3 14 1 0 2 0 0 3 23 1 0 2 0 0 16 4 1 0 2 0 0 4 52 1 0 2 0 0 5 22 2 0 2 0 0 6 28 1 0 2 0 0 6 64 1 0 2 0 0 7 31 2 0 2 0 0 8 9 1 0 2 0 0 8 11 1 0 2 0 0 8 15 1 0 2 0 0 8 19 1 0 2 0 0 9 10 1 0 2 0 0 9 13 1 0 2 0 0 9 32 1 0 2 0 0 10 12 1 0 2 0 0 10 18 1 0 2 0 0 10 33 1 0 2 0 0 11 14 1 0 2 0 0 11 22 1 0 2 0 0 12 16 1 0 2 0 0 12 17 1 0 2 0 0 12 34 1 0 2 0 0 13 14 1 0 2 0 0 13 35 1 0 2 0 0 13 36 1 0 2 0 0 14 37 1 0 2 0 0 15 16 1 0 2 0 0 15 38 1 0 2 0 0 15 39 1 0 2 0 0 16 40 1 0 2 0 0 17 20 1 0 2 0 0 17 24 1 0 2 0 0 17 25 1 0 2 0 0 18 21 1 0 2 0 0 18 41 1 0 2 0 0 18 42 1 0 2 0 0 19 43 1 0 2 0 0 19 44 1 0 2 0 0 19 45 1 0 2 0 0 20 21 1 0 2 0 0 20 27 2 0 2 0 0 21 46 1 0 2 0 0 22 28 1 0 2 0 0 23 29 1 0 2 0 0 23 30 1 0 2 0 0 24 26 1 0 2 0 0 24 47 1 0 2 0 0 24 48 1 0 2 0 0 25 49 1 0 2 0 0 25 50 1 0 2 0 0 25 51 1 0 2 0 0 26 31 1 0 2 0 0 26 53 1 0 2 0 0 26 54 1 0 2 0 0 27 31 1 0 2 0 0 27 55 1 0 2 0 0 28 56 1 0 2 0 0 28 57 1 0 2 0 0 29 58 1 0 2 0 0 29 59 1 0 2 0 0 29 60 1 0 2 0 0 30 61 1 0 2 0 0 30 62 1 0 2 0 0 30 63 1 0 2 0 0 M END > FLURANDRENOLIDE > 313 $$$$ edesign 51 53 0 0 0 0 0 0 0 0999 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 3.5924 0.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0163 4.0494 0.6968 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3994 4.1157 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4086 5.6643 0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3067 6.0178 1.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3672 3.7496 2.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2803 4.8004 2.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1304 4.1019 -1.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.4197 -2.3016 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 5.3135 -1.6789 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6006 5.8044 -3.0452 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8861 6.6159 -3.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3971 7.5584 -4.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5221 6.8460 -3.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0105 7.9083 -4.1076 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0012 9.1894 -3.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8166 8.0154 -5.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4871 4.9791 -3.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7588 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3385 -0.4987 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7787 3.6982 0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3024 3.7316 0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8347 6.0583 -0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4001 6.0494 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3258 6.2070 1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9141 6.8953 2.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3519 3.8255 2.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7630 2.7462 2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2866 4.3987 3.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8749 5.0870 3.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2082 7.1849 -2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6838 5.9633 -3.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0166 8.4542 -4.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4117 7.0415 -5.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3865 6.3778 -3.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8051 7.2661 -2.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3855 9.9743 -4.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0189 9.4315 -3.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6302 9.1130 -2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7933 7.0695 -5.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8436 8.2477 -5.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4265 8.8086 -5.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 25 1 0 0 0 0 2 4 2 0 0 0 0 2 26 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 M CHG 1 21 1 M END > GLYCOPYRROLATE > 314 $$$$ edesign 76 79 0 0 0 0 0 0 0 0999 V2000 -2.7534 1.8427 -0.4140 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0273 4.3412 -0.2883 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5273 -5.4471 -7.1717 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0794 -2.2330 -8.3194 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1503 0.9730 -6.1931 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0534 -1.6844 -1.7296 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1365 1.4944 -3.8986 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0410 -2.2047 -4.0243 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1641 0.3552 -2.3444 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -1.0659 -5.5786 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2052 2.1016 -1.6442 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1107 -2.8112 -6.2789 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2803 1.9027 -6.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9267 1.6706 -6.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8639 -2.9063 -1.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -0.5735 -1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 2.2005 -7.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4966 1.9556 -8.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4065 -3.2122 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5014 -0.7510 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7379 2.8625 -8.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3008 -2.0557 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 0.7543 -4.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -1.4652 -3.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6626 -0.4428 -3.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2411 -0.2681 -4.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2892 1.2934 -2.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6152 -2.0038 -5.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2949 3.0400 -1.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3616 2.0180 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9764 -3.9467 -5.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 -2.5295 -7.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6380 2.3274 -1.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5227 3.0062 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1406 -5.2271 -5.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8091 -1.5801 -8.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0639 1.4555 -5.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9456 2.8309 -5.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 2.6110 -6.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8207 1.0469 -6.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2481 -3.7389 -2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6964 -2.7671 -2.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7816 -0.5574 -2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4064 0.3670 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1445 1.2702 -7.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6857 2.8732 -7.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3083 2.4532 -8.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2544 1.0179 -8.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5757 -3.3275 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9888 -4.1333 -0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1515 0.0884 0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6735 -0.7919 0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0979 3.0035 -9.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4769 3.8280 -7.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6253 -2.2291 1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1709 -1.9869 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 3.8794 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2053 3.4066 -2.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4068 2.2639 0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7244 1.0060 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7483 -4.0471 -6.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4442 -3.7789 -4.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7588 -3.4607 -8.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7839 -2.0652 -7.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6960 1.4902 -2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4488 3.0266 -1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2497 2.8162 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0008 2.8818 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3687 -5.1267 -5.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7847 -6.0720 -5.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8825 -0.6855 -7.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5077 -1.3003 -9.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6115 1.4015 -0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7891 4.9307 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0114 -6.2615 -7.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7043 -1.6019 -8.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 1 73 1 0 0 0 0 2 34 1 0 0 0 0 2 74 1 0 0 0 0 3 35 1 0 0 0 0 3 75 1 0 0 0 0 4 36 1 0 0 0 0 4 76 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 23 1 0 0 0 0 6 15 1 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0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 M END > DIPYRIDAMOLE > 315 $$$$ edesign 38 39 0 0 0 0 0 0 0 0 0 -2.7889 2.9434 5.1157 Cl 0 0 0 0 0 0 0 0 0 0.0822 1.3699 -0.2283 S 0 0 0 0 0 0 0 0 0 -4.4583 -0.1119 -0.8368 S 0 0 0 0 0 0 0 0 0 0.1998 1.9933 5.1830 S 0 0 0 0 0 0 0 0 0 -6.6673 -2.0283 -1.6252 F 0 0 0 0 0 0 0 0 0 -6.5037 -1.7875 0.6407 F 0 0 0 0 0 0 0 0 0 -5.9588 -3.7782 -0.3387 F 0 0 0 0 0 0 0 0 0 0.0831 -0.0507 -0.2624 O 0 0 0 0 0 0 0 0 0 1.2292 2.2026 -0.3299 O 0 0 0 0 0 0 0 0 0 1.5198 1.5869 4.8490 O 0 0 0 0 0 0 0 0 0 -0.6682 1.3133 6.0794 O 0 0 0 0 0 0 0 0 0 -0.9571 1.8623 -1.4374 N 0 0 0 0 0 0 0 0 0 -2.7567 2.3670 0.0483 N 0 0 0 0 0 0 0 0 0 0.3392 3.5341 5.7736 N 0 0 0 0 0 0 0 0 0 -2.3953 1.6524 -1.1733 C 0 0 0 0 0 0 0 0 0 -0.7236 1.8249 1.2778 C 0 0 0 0 0 0 0 0 0 -2.0429 2.2578 1.2430 C 0 0 0 0 0 0 0 0 0 -2.6715 0.1582 -0.9945 C 0 0 0 0 0 0 0 0 0 -0.4738 2.4652 -2.6820 C 0 0 0 0 0 0 0 0 0 -0.0411 1.7460 2.4731 C 0 0 0 0 0 0 0 0 0 -2.6756 2.5988 2.4370 C 0 0 0 0 0 0 0 0 0 -0.6719 2.0918 3.6549 C 0 0 0 0 0 0 0 0 0 -1.9923 2.5155 3.6337 C 0 0 0 0 0 0 0 0 0 -4.4885 -1.9152 -0.6429 C 0 0 0 0 0 0 0 0 0 -5.9355 -2.3874 -0.4882 C 0 0 0 0 0 0 0 0 0 -2.9804 2.0372 -2.0086 H 0 0 0 0 0 0 0 0 0 -3.5332 2.9480 0.0283 H 0 0 0 0 0 0 0 0 0 -2.1693 -0.1991 -0.0955 H 0 0 0 0 0 0 0 0 0 -2.2968 -0.3868 -1.8610 H 0 0 0 0 0 0 0 0 0 0.6144 2.5221 -2.6595 H 0 0 0 0 0 0 0 0 0 -0.7883 1.8539 -3.5279 H 0 0 0 0 0 0 0 0 0 -0.8881 3.4682 -2.7847 H 0 0 0 0 0 0 0 0 0 0.9864 1.4137 2.4870 H 0 0 0 0 0 0 0 0 0 -3.7036 2.9296 2.4260 H 0 0 0 0 0 0 0 0 0 -4.0458 -2.3826 -1.5225 H 0 0 0 0 0 0 0 0 0 -3.9183 -2.1950 0.2429 H 0 0 0 0 0 0 0 0 0 -0.0332 4.2794 5.2770 H 0 0 0 0 0 0 0 0 0 0.7934 3.6912 6.6162 H 0 0 0 0 0 0 0 0 0 1 23 1 0 2 0 0 2 8 2 0 2 0 0 2 9 2 0 2 0 0 2 12 1 0 2 0 0 2 16 1 0 2 0 0 3 18 1 0 2 0 0 3 24 1 0 2 0 0 4 10 2 0 2 0 0 4 11 2 0 2 0 0 4 14 1 0 2 0 0 4 22 1 0 2 0 0 5 25 1 0 2 0 0 6 25 1 0 2 0 0 7 25 1 0 2 0 0 12 15 1 0 2 0 0 12 19 1 0 2 0 0 13 15 1 0 2 0 0 13 17 1 0 2 0 0 13 27 1 0 2 0 0 14 37 1 0 2 0 0 14 38 1 0 2 0 0 15 18 1 0 2 0 0 15 26 1 0 2 0 0 16 17 1 0 2 0 0 16 20 2 0 2 0 0 17 21 2 0 2 0 0 18 28 1 0 2 0 0 18 29 1 0 2 0 0 19 30 1 0 2 0 0 19 31 1 0 2 0 0 19 32 1 0 2 0 0 20 22 1 0 2 0 0 20 33 1 0 2 0 0 21 23 1 0 2 0 0 21 34 1 0 2 0 0 22 23 2 0 2 0 0 24 25 1 0 2 0 0 24 35 1 0 2 0 0 24 36 1 0 2 0 0 M END > POLYTHIAZIDE > DISCONTINUED > 316 $$$$ edesign 26 26 0 0 0 0 0 0 0 0999 V2000 1.5112 -2.0036 1.4294 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2766 3.3361 -3.3308 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6817 0.8827 -0.3807 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0171 3.8330 2.6552 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0178 1.4608 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4046 2.3483 1.1317 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8402 3.6359 2.3072 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2009 0.0196 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8514 2.2481 -0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0660 2.0876 0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2421 -0.2299 1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2068 2.3671 -2.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4175 1.7337 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8021 3.0362 1.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1140 3.2885 2.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7367 -0.4642 0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5593 -0.3912 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 3.2430 -0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8188 1.7542 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8836 0.1809 2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1796 0.2538 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7605 2.8610 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0683 1.3722 -2.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2181 3.3204 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3296 2.1143 0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6529 4.3161 2.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 2 0 0 0 0 4 15 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > URACIL MUSTARD > DISCONTINUED > 317 $$$$ edesign 31 32 0 0 0 0 0 0 0 0999 V2000 -0.7171 -3.0852 -0.9619 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5780 1.4337 -0.0605 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2178 -1.0410 3.2196 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2704 -2.2251 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4788 -0.7332 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8981 -2.7915 -1.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9301 -2.8674 1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 -2.5265 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0278 -2.1429 1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7522 -0.2063 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4035 0.1270 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8963 1.1721 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3729 -2.5332 1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -1.3835 2.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7739 1.9698 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1003 -2.1467 2.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4849 -1.3948 3.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9785 -2.6511 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6721 -3.8551 -1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4909 -2.2716 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 -2.5352 2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8612 -3.9524 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9784 -2.5721 1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6111 -0.8543 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5915 -0.2754 -0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8732 1.6170 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8283 -3.1202 0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5522 -1.0751 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 3.0445 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1382 -2.4290 2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0515 -1.0920 4.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 11 1 0 0 0 0 2 15 2 0 0 0 0 3 14 1 0 0 0 0 3 17 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 12 2 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 13 16 2 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > METYRAPONE > 318 $$$$ edesign 21 21 0 0 0 0 0 0 0 0999 V2000 3.8733 -2.1478 -0.8959 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 1.3141 0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7522 -0.1562 0.6259 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2987 -0.7650 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1965 -0.6972 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3972 0.0210 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -0.3147 1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3302 1.4189 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0919 2.0294 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7004 -0.6773 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 -0.5686 -0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0946 -1.8326 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2036 -1.7771 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3499 0.7529 1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0866 -0.8651 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6044 -0.5111 2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2333 2.0111 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0298 3.1075 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6072 -0.6143 0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6543 0.6769 1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 5 2 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 M END > ETHIONAMIDE > 319 $$$$ edesign 12 11 0 0 0 0 0 0 0 0999 V2000 -2.3053 0.0636 -1.4478 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4089 -2.3365 0.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6569 -0.4552 -1.1490 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6787 -0.4675 1.1354 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3449 1.8564 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9435 -0.1821 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8549 1.4715 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8379 1.4811 -0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3809 2.9458 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 7 1 0 0 0 0 3 6 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 M END > METHOXYFLURANE > DISCONTINUED > 320 $$$$ edesign 40 43 0 0 0 0 0 0 0 0 0 -3.4002 3.0453 5.0259 Cl 0 0 0 0 0 0 0 0 0 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 -0.4265 2.1352 5.3951 S 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 1.1253 2.2617 0.0035 O 0 0 0 0 0 0 0 0 0 0.9238 1.7396 5.1967 O 0 0 0 0 0 0 0 0 0 -1.3691 1.4600 6.2166 O 0 0 0 0 0 0 0 0 0 -0.9407 1.8755 -1.3021 N 0 0 0 0 0 0 0 0 0 -2.8801 2.3829 -0.0052 N 0 0 0 0 0 0 0 0 0 -0.3610 3.6876 5.9678 N 0 0 0 0 0 0 0 0 0 -2.6712 0.1579 -0.9948 C 0 0 0 0 0 0 0 0 0 -4.2047 -0.1046 -0.8562 C 0 0 0 0 0 0 0 0 0 -3.6263 -1.2603 -2.7435 C 0 0 0 0 0 0 0 0 0 -2.2797 -0.6244 -2.2723 C 0 0 0 0 0 0 0 0 0 -4.2839 -1.5940 -1.3545 C 0 0 0 0 0 0 0 0 0 -2.3953 1.6522 -1.1733 C 0 0 0 0 0 0 0 0 0 -4.8163 0.6090 -2.0681 C 0 0 0 0 0 0 0 0 0 -4.4830 -0.0569 -3.1555 C 0 0 0 0 0 0 0 0 0 -2.2833 2.3033 1.2542 C 0 0 0 0 0 0 0 0 0 -0.9688 1.8876 1.4232 C 0 0 0 0 0 0 0 0 0 -3.0298 2.6570 2.3766 C 0 0 0 0 0 0 0 0 0 -0.4034 1.8379 2.6797 C 0 0 0 0 0 0 0 0 0 -1.1484 2.1963 3.7890 C 0 0 0 0 0 0 0 0 0 -2.4622 2.6023 3.6339 C 0 0 0 0 0 0 0 0 0 -2.1361 -0.2308 -0.1283 H 0 0 0 0 0 0 0 0 0 -4.6450 0.1090 0.1178 H 0 0 0 0 0 0 0 0 0 -3.5492 -2.0803 -3.4575 H 0 0 0 0 0 0 0 0 0 -1.8893 0.0529 -3.0318 H 0 0 0 0 0 0 0 0 0 -1.5508 -1.4003 -2.0382 H 0 0 0 0 0 0 0 0 0 -3.6728 -2.2682 -0.7544 H 0 0 0 0 0 0 0 0 0 -5.3103 -1.9475 -1.4527 H 0 0 0 0 0 0 0 0 0 -2.9015 2.0153 -2.0677 H 0 0 0 0 0 0 0 0 0 -5.4186 1.5049 -2.0358 H 0 0 0 0 0 0 0 0 0 -4.7651 0.2013 -4.1655 H 0 0 0 0 0 0 0 0 0 -0.5473 2.2645 -2.0988 H 0 0 0 0 0 0 0 0 0 -3.6572 2.9538 -0.1102 H 0 0 0 0 0 0 0 0 0 -4.0555 2.9752 2.2624 H 0 0 0 0 0 0 0 0 0 0.6215 1.5188 2.7981 H 0 0 0 0 0 0 0 0 0 0.4939 4.0842 6.1974 H 0 0 0 0 0 0 0 0 0 -1.1776 4.2004 6.0737 H 0 0 0 0 0 0 0 0 0 1 24 1 0 2 0 0 2 4 2 0 2 0 0 2 5 2 0 2 0 0 2 8 1 0 2 0 0 2 20 1 0 2 0 0 3 6 2 0 2 0 0 3 7 2 0 2 0 0 3 10 1 0 2 0 0 3 23 1 0 2 0 0 8 16 1 0 2 0 0 8 35 1 0 2 0 0 9 16 1 0 2 0 0 9 19 1 0 2 0 0 9 36 1 0 2 0 0 10 39 1 0 2 0 0 10 40 1 0 2 0 0 11 12 1 0 2 0 0 11 14 1 0 2 0 0 16 11 1 0 2 0 0 11 25 1 0 2 0 0 12 15 1 0 2 0 0 12 17 1 0 2 0 0 12 26 1 0 2 0 0 13 14 1 0 2 0 0 13 15 1 0 2 0 0 13 18 1 0 2 0 0 13 27 1 0 2 0 0 14 28 1 0 2 0 0 14 29 1 0 2 0 0 15 30 1 0 2 0 0 15 31 1 0 2 0 0 16 32 1 0 2 0 0 17 18 2 0 2 0 0 17 33 1 0 2 0 0 18 34 1 0 2 0 0 19 20 1 0 2 0 0 19 21 2 0 2 0 0 20 22 2 0 2 0 0 21 24 1 0 2 0 0 21 37 1 0 2 0 0 22 23 1 0 2 0 0 22 38 1 0 2 0 0 23 24 2 0 2 0 0 M END > CYCLOTHIAZIDE > DISCONTINUED > 321 $$$$ edesign 30 32 0 0 0 0 0 0 0 0999 V2000 -0.0106 1.3174 -0.1178 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3711 -0.0399 0.0997 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4972 2.0035 0.1790 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3385 4.0164 0.0611 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2365 -2.0839 0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 4.1404 -0.1422 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6620 4.0134 0.2615 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0057 -0.0035 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1338 1.9921 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2655 -0.7577 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3634 1.2966 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2316 -0.7016 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 3.4103 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4993 -1.8533 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2352 -0.3712 -1.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4683 3.3236 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6852 -2.5514 0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4172 -1.0772 -1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6410 -2.1667 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7535 -2.1549 1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0615 0.4792 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8674 -3.4001 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1690 -0.7788 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5674 -2.7166 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0540 -2.5641 0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4225 -2.5736 -0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0339 5.1098 -0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8538 3.6848 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4981 3.5276 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 4.9834 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 2 12 2 0 0 0 0 3 11 2 0 0 0 0 3 16 1 0 0 0 0 4 13 1 0 0 0 0 4 16 2 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 16 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 M END > TRIAMTERENE > 322 $$$$ edesign 31 32 0 0 0 0 0 0 0 0 0 -0.0177 1.4528 0.0100 O 0 0 0 0 0 0 0 0 0 -2.0815 -0.2250 -1.2024 O 0 0 0 0 0 0 0 0 0 1.5068 3.1008 0.0039 O 0 0 0 0 0 0 0 0 0 2.1699 0.9539 -0.0135 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.5020 -0.3567 -0.0142 C 0 0 0 0 0 0 0 0 0 -0.6892 -0.5430 -1.2520 C 0 0 0 0 0 0 0 0 0 1.2372 1.9159 0.0005 C 0 0 0 0 0 0 0 0 0 -2.6395 -0.7260 -2.3358 C 0 0 0 0 0 0 0 0 0 -3.9980 -0.5694 -2.5693 C 0 0 0 0 0 0 0 0 0 -1.8505 -1.3899 -3.2639 C 0 0 0 0 0 0 0 0 0 -4.5628 -1.0796 -3.7222 C 0 0 0 0 0 0 0 0 0 -2.4201 -1.8983 -4.4152 C 0 0 0 0 0 0 0 0 0 -3.7754 -1.7462 -4.6427 C 0 0 0 0 0 0 0 0 0 -6.0384 -0.9098 -3.9765 C 0 0 0 0 0 0 0 0 0 -1.5636 -2.6196 -5.4238 C 0 0 0 0 0 0 0 0 0 -0.4733 -0.3976 0.9005 H 0 0 0 0 0 0 0 0 0 1.7544 -0.9146 -0.9159 H 0 0 0 0 0 0 0 0 0 1.7715 -0.9242 0.8765 H 0 0 0 0 0 0 0 0 0 -0.5650 -1.6248 -1.2989 H 0 0 0 0 0 0 0 0 0 -0.2438 -0.0875 -2.1365 H 0 0 0 0 0 0 0 0 0 3.1291 1.0981 -0.0213 H 0 0 0 0 0 0 0 0 0 -4.6135 -0.0493 -1.8503 H 0 0 0 0 0 0 0 0 0 -0.7918 -1.5089 -3.0866 H 0 0 0 0 0 0 0 0 0 -4.2190 -2.1450 -5.5430 H 0 0 0 0 0 0 0 0 0 -6.2088 0.0187 -4.5215 H 0 0 0 0 0 0 0 0 0 -6.4044 -1.7499 -4.5667 H 0 0 0 0 0 0 0 0 0 -6.5695 -0.8754 -3.0252 H 0 0 0 0 0 0 0 0 0 -1.5382 -3.6827 -5.1847 H 0 0 0 0 0 0 0 0 0 -1.9819 -2.4813 -6.4208 H 0 0 0 0 0 0 0 0 0 -0.5513 -2.2164 -5.3953 H 0 0 0 0 0 0 0 0 0 1 5 1 0 2 0 0 1 8 1 0 2 0 0 2 7 1 0 2 0 0 2 9 1 0 2 0 0 3 8 2 0 2 0 0 4 6 1 0 2 0 0 4 8 1 0 2 0 0 4 22 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 17 1 0 2 0 0 6 18 1 0 2 0 0 6 19 1 0 2 0 0 7 20 1 0 2 0 0 7 21 1 0 2 0 0 9 10 2 0 2 0 0 9 11 1 0 2 0 0 10 12 1 0 2 0 0 10 23 1 0 2 0 0 11 13 2 0 2 0 0 11 24 1 0 2 0 0 12 14 2 0 2 0 0 12 15 1 0 2 0 0 13 14 1 0 2 0 0 13 16 1 0 2 0 0 14 25 1 0 2 0 0 15 26 1 0 2 0 0 15 27 1 0 2 0 0 15 28 1 0 2 0 0 16 29 1 0 2 0 0 16 30 1 0 2 0 0 16 31 1 0 2 0 0 M END > METAXALONE > 323 $$$$ edesign 33 35 0 0 0 0 0 0 0 0999 V2000 -0.2586 -4.4817 0.1072 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9780 3.3804 0.0658 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 1.4174 -0.0042 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 0.8764 -1.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8691 -0.7341 -0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0113 0.0308 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9029 -0.1444 -1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 1.5739 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0942 2.1747 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1313 -0.7737 -2.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7814 -2.1340 -0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9608 -0.6104 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2953 2.1025 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1616 -2.7491 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 -1.9852 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1213 -1.5235 -3.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3551 -0.6138 -3.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 -2.1072 -4.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5619 -1.2023 -4.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5583 -1.9501 -5.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 0.8675 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2185 2.3644 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4593 -2.7334 -1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6442 -0.0222 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6224 2.2631 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1973 3.0638 -0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0297 1.4906 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7731 -2.4688 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1701 -1.6474 -3.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1393 -0.0303 -3.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5587 -2.6880 -5.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5091 -1.0792 -5.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 -2.4094 -6.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 9 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 23 1 0 0 0 0 12 15 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 19 2 0 0 0 0 17 30 1 0 0 0 0 18 20 2 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 M END > DIAZEPAM > 324 $$$$ edesign 30 31 0 0 0 0 0 0 0 0 0 -0.5734 4.4284 0.6190 Cl 0 0 0 0 0 0 0 0 0 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 -2.7114 -0.9123 4.0466 O 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 1.1303 2.2549 0.0034 O 0 0 0 0 0 0 0 0 0 -3.0994 2.9519 4.8304 N 0 0 0 0 0 0 0 0 0 -3.1241 0.6624 5.5660 N 0 0 0 0 0 0 0 0 0 -0.9070 1.8620 -1.3139 N 0 0 0 0 0 0 0 0 0 -3.0154 2.0576 5.9915 C 0 0 0 0 0 0 0 0 0 -2.3769 2.6263 3.6880 C 0 0 0 0 0 0 0 0 0 -1.6747 2.2689 6.6977 C 0 0 0 0 0 0 0 0 0 -2.1376 1.2655 3.4216 C 0 0 0 0 0 0 0 0 0 -2.6742 0.2626 4.3585 C 0 0 0 0 0 0 0 0 0 -1.4113 0.8984 2.2917 C 0 0 0 0 0 0 0 0 0 -0.9369 1.8752 1.4412 C 0 0 0 0 0 0 0 0 0 -1.8958 3.5941 2.8250 C 0 0 0 0 0 0 0 0 0 -1.1778 3.2157 1.7043 C 0 0 0 0 0 0 0 0 0 -1.5838 1.3382 7.9086 C 0 0 0 0 0 0 0 0 0 -3.8253 2.2879 6.6837 H 0 0 0 0 0 0 0 0 0 -3.6499 3.7501 4.8581 H 0 0 0 0 0 0 0 0 0 -0.8613 2.0468 6.0069 H 0 0 0 0 0 0 0 0 0 -1.5976 3.3045 7.0288 H 0 0 0 0 0 0 0 0 0 -3.5271 0.0126 6.1629 H 0 0 0 0 0 0 0 0 0 -1.2204 -0.1439 2.0830 H 0 0 0 0 0 0 0 0 0 -2.0800 4.6394 3.0245 H 0 0 0 0 0 0 0 0 0 -1.6609 0.3025 7.5775 H 0 0 0 0 0 0 0 0 0 -0.6287 1.4887 8.4117 H 0 0 0 0 0 0 0 0 0 -2.3973 1.5602 8.5994 H 0 0 0 0 0 0 0 0 0 -1.1922 1.1916 -1.9544 H 0 0 0 0 0 0 0 0 0 -1.1430 2.7931 -1.4489 H 0 0 0 0 0 0 0 0 0 1 17 1 0 2 0 0 2 4 2 0 2 0 0 2 5 2 0 2 0 0 2 8 1 0 2 0 0 2 15 1 0 2 0 0 3 13 2 0 2 0 0 6 9 1 0 2 0 0 6 10 1 0 2 0 0 6 20 1 0 2 0 0 7 9 1 0 2 0 0 7 13 1 0 2 0 0 7 23 1 0 2 0 0 8 29 1 0 2 0 0 8 30 1 0 2 0 0 9 11 1 0 2 0 0 9 19 1 0 2 0 0 10 12 1 0 2 0 0 10 16 2 0 2 0 0 11 18 1 0 2 0 0 11 21 1 0 2 0 0 11 22 1 0 2 0 0 12 13 1 0 2 0 0 12 14 2 0 2 0 0 14 15 1 0 2 0 0 14 24 1 0 2 0 0 15 17 2 0 2 0 0 16 17 1 0 2 0 0 16 25 1 0 2 0 0 18 26 1 0 2 0 0 18 27 1 0 2 0 0 18 28 1 0 2 0 0 M END > QUINETHAZONE > DISCONTINUED > 325 $$$$ edesign 27 28 0 0 0 0 0 0 0 0999 -0.0159 1.3194 0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2266 -0.6972 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 -2.0581 -0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3795 -2.6829 -0.0342 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1039 2.0283 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4222 0.0374 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1889 -0.7094 0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 1.4047 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0344 3.4125 0.0105 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4040 -4.0501 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6245 -4.7303 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2087 -4.7737 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2412 -6.1525 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6415 -6.1093 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4537 -6.8193 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3783 -0.4647 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0342 -0.2337 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1782 -1.6793 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2538 1.9963 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1712 3.8547 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8491 3.9391 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5523 -4.1775 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2618 -4.2546 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3182 -6.7131 -0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5840 -6.6364 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4730 -7.8991 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 14 2 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 M END > PHENAZOPYRIDINE > DISCONTINUED > 326 $$$$ edesign 42 43 0 0 0 0 0 0 0 0999 V2000 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 4.0147 -0.8018 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.2549 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9354 2.1966 5.3797 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8735 3.5279 -2.6331 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 1.8620 -1.3139 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1369 4.9448 -2.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3937 5.1472 -4.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3665 5.3908 -2.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6688 6.6271 -4.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6416 6.8706 -2.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8984 7.0730 -3.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 3.1655 -1.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 1.8752 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8326 0.9801 1.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7555 3.1264 2.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3820 2.5956 3.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5557 1.3312 3.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 3.4924 3.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1498 2.9783 4.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9596 4.3418 5.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2738 5.5373 -2.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5177 4.8295 -4.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2567 4.5548 -4.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2296 4.7984 -2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1836 5.2466 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8057 7.2195 -4.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 6.7712 -5.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5176 7.1883 -1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7786 7.4630 -2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0944 8.1273 -4.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7614 6.4806 -4.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2203 2.8504 -3.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 1.1845 -1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9659 0.0042 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0514 3.8177 1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2546 0.6318 3.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3287 4.4693 3.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6076 4.4423 6.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9200 4.4611 5.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2135 5.1081 4.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 14 2 0 0 0 0 5 21 2 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 0 0 0 0 7 14 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 20 2 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > ACETOHEXAMIDE > 327 $$$$ edesign 28 28 0 0 0 0 0 0 0 0 0 -0.0161 1.3381 0.0094 O 0 0 0 0 0 0 0 0 0 1.0565 -0.5939 -0.0112 O 0 0 0 0 0 0 0 0 0 -4.2245 -5.1952 -1.5310 O 0 0 0 0 0 0 0 0 0 -5.9005 -5.0436 0.6497 O 0 0 0 0 0 0 0 0 0 -2.2862 -0.0554 0.8180 N 0 0 0 0 0 0 0 0 0 -1.2926 -0.7753 0.0102 C 0 0 0 0 0 0 0 0 0 -1.0560 -2.1627 0.6102 C 0 0 0 0 0 0 0 0 0 -2.3507 -2.9339 0.6184 C 0 0 0 0 0 0 0 0 0 -1.8088 -0.9205 -1.4227 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -2.6945 -3.7160 -0.4684 C 0 0 0 0 0 0 0 0 0 -3.1893 -2.8621 1.7152 C 0 0 0 0 0 0 0 0 0 -3.8846 -4.4257 -0.4624 C 0 0 0 0 0 0 0 0 0 -4.3781 -3.5676 1.7276 C 0 0 0 0 0 0 0 0 0 -4.7314 -4.3489 0.6391 C 0 0 0 0 0 0 0 0 0 -0.3188 -2.6968 0.0108 H 0 0 0 0 0 0 0 0 0 -0.6883 -2.0592 1.6310 H 0 0 0 0 0 0 0 0 0 -1.9774 0.0679 -1.8501 H 0 0 0 0 0 0 0 0 0 -1.0716 -1.4546 -2.0221 H 0 0 0 0 0 0 0 0 0 -2.7453 -1.4783 -1.4168 H 0 0 0 0 0 0 0 0 0 -3.0965 -0.6533 0.8814 H 0 0 0 0 0 0 0 0 0 -1.9054 0.0166 1.7496 H 0 0 0 0 0 0 0 0 0 -2.0357 -3.7735 -1.3223 H 0 0 0 0 0 0 0 0 0 -2.9150 -2.2537 2.5643 H 0 0 0 0 0 0 0 0 0 -5.0313 -3.5101 2.5858 H 0 0 0 0 0 0 0 0 0 0.8146 1.8329 0.0041 H 0 0 0 0 0 0 0 0 0 -3.8613 -6.0764 -1.3677 H 0 0 0 0 0 0 0 0 0 -5.7077 -5.9093 1.0351 H 0 0 0 0 0 0 0 0 0 1 10 1 0 2 0 0 1 26 1 0 2 0 0 2 10 2 0 2 0 0 3 13 1 0 2 0 0 3 27 1 0 2 0 0 4 15 1 0 2 0 0 4 28 1 0 2 0 0 6 5 1 0 2 0 0 5 21 1 0 2 0 0 5 22 1 0 2 0 0 6 7 1 0 2 0 0 6 9 1 0 2 0 0 6 10 1 0 2 0 0 7 8 1 0 2 0 0 7 16 1 0 2 0 0 7 17 1 0 2 0 0 8 11 2 0 2 0 0 8 12 1 0 2 0 0 9 18 1 0 2 0 0 9 19 1 0 2 0 0 9 20 1 0 2 0 0 11 13 1 0 2 0 0 11 23 1 0 2 0 0 12 14 2 0 2 0 0 12 24 1 0 2 0 0 13 15 2 0 2 0 0 14 15 1 0 2 0 0 14 25 1 0 2 0 0 M END > METHYLDOPA > 328 $$$$ edesign 34 34 0 0 0 0 0 0 0 0999 -0.0167 1.3782 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2069 -0.6820 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3981 0.0193 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3864 1.4049 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1738 2.0873 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5575 2.0963 -0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1571 3.4471 0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 -2.1889 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2397 -2.7067 1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4905 -2.1884 2.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0419 -2.2325 2.1243 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2543 -4.2136 1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7793 -4.8951 2.4643 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6937 -4.8082 0.4544 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7934 -6.3470 2.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2008 -6.8700 3.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -0.5556 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 -0.5127 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 2.2434 -0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 3.7312 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 -2.5582 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1102 -2.5408 -0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4799 -1.0984 2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5034 -2.5572 3.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -2.5402 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7539 -2.5964 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0428 -2.6792 3.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1998 -6.7116 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8198 -6.6999 2.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7943 -6.5055 4.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8256 -6.5172 3.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2114 -7.9599 3.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > METHYLDOPATE > 329 $$$$ edesign 52 53 0 0 0 0 0 0 0 0999 -0.5440 0.9166 0.1811 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6658 0.9046 0.1923 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1560 -2.8753 -0.4379 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.9870 -2.4793 0.9855 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8061 -2.6538 -1.0212 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6146 -3.0696 1.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1657 -3.1848 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8679 -0.9473 1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6013 -1.1344 -1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5963 -0.5313 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5375 -4.2903 -0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1515 -2.0202 -1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6419 1.5444 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6963 3.0472 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0120 3.6635 1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1562 3.5043 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0808 5.1825 1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8195 3.0273 -1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9008 5.7864 2.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3085 3.3776 -1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7944 -2.8518 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6805 -3.1641 -1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0982 -2.3992 2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7415 -4.0533 1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4226 -4.2251 -0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0658 -2.5710 0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7370 -0.5022 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8118 -0.6094 2.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3512 -0.9289 -1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4134 -0.6978 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4789 -4.4514 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6563 -4.5602 -1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 -4.9092 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 -0.9753 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2079 -2.2781 -2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1261 -2.1727 -0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2001 3.3694 -0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0219 3.2601 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5423 3.4239 2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1971 4.5924 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6829 3.0817 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9275 5.5962 1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5539 5.4208 0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7021 1.9475 -1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3486 3.5177 -2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9498 6.8686 2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9091 5.3728 2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4277 5.5482 3.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4259 4.4574 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7794 2.8873 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7810 3.0378 -2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2769 -0.8908 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 52 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 M CHG 1 3 1 M END > ANISOTROPINE > DISCONTINUED > 330 $$$$ edesign 25 25 0 0 0 0 0 0 0 0999 -1.3601 -0.5120 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4465 -0.9171 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0178 1.4648 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3833 1.9060 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4398 3.3928 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5786 1.8722 1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4146 4.2667 0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5227 3.8826 -1.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4665 5.6305 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5745 5.2464 -1.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 6.1205 -0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4182 -1.2794 -0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8446 1.6747 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9207 1.3893 -0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3677 -0.3678 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 -0.3541 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6141 2.9603 1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5866 1.4702 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0489 1.4885 2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 3.8839 1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5472 3.1997 -2.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 6.3133 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6396 5.6291 -2.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5841 7.1860 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 5 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 10 12 2 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 M END > PARGYLINE > DISCONTINUED > 331 $$$$ edesign 19 18 0 0 0 0 0 0 0 0 0 -0.0225 1.8097 0.0120 S 0 0 0 0 0 0 0 0 0 -0.8322 -2.6982 -1.0113 O 0 0 0 0 0 0 0 0 0 -1.9191 -2.6565 0.9124 O 0 0 0 0 0 0 0 0 0 -2.6629 1.8543 0.2400 O 0 0 0 0 0 0 0 0 0 -2.1190 -0.0612 1.2182 N 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -1.4129 -2.0405 0.0046 C 0 0 0 0 0 0 0 0 0 -2.7041 1.1529 1.2285 C 0 0 0 0 0 0 0 0 0 -3.4095 1.6389 2.4684 C 0 0 0 0 0 0 0 0 0 -1.9605 -0.1726 -0.8702 H 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 -2.1520 -0.6222 2.0088 H 0 0 0 0 0 0 0 0 0 -4.4561 1.3365 2.4331 H 0 0 0 0 0 0 0 0 0 -2.9356 1.2058 3.3493 H 0 0 0 0 0 0 0 0 0 -3.3468 2.7259 2.5196 H 0 0 0 0 0 0 0 0 0 1.2987 2.0613 0.0007 H 0 0 0 0 0 0 0 0 0 -0.8191 -3.6651 -1.0166 H 0 0 0 0 0 0 0 0 0 1 7 1 0 2 0 0 1 18 1 0 2 0 0 2 8 1 0 2 0 0 2 19 1 0 2 0 0 3 8 2 0 2 0 0 4 9 2 0 2 0 0 6 5 1 0 2 0 0 5 9 1 0 2 0 0 5 14 1 0 2 0 0 6 7 1 0 2 0 0 6 8 1 0 2 0 0 6 11 1 0 2 0 0 7 12 1 0 2 0 0 7 13 1 0 2 0 0 9 10 1 0 2 0 0 10 15 1 0 2 0 0 10 16 1 0 2 0 0 10 17 1 0 2 0 0 M END > ACETYLCYSTEINE > 332 $$$$ edesign 42 44 0 0 0 0 0 0 0 0999 -0.0169 1.3945 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.0624 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 -0.6024 -1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1492 1.8414 -0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9992 0.9776 -2.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6325 0.3236 -2.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2811 2.1348 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4504 3.3977 2.8646 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7142 2.3847 1.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4702 2.9568 1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3225 -0.7663 1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0345 3.1578 1.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4664 -1.9710 -1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3771 2.4992 -0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7168 4.1396 2.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2434 -2.1460 1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6799 3.6139 1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1547 -2.7444 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6385 3.3706 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1625 1.5955 -3.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 0.1975 -2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5821 -0.2454 -3.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1332 1.0992 -2.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1473 3.0892 -0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0468 1.5532 -0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6617 2.4956 3.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 1.4303 1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9485 2.9663 1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7164 3.1375 1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6306 -0.2948 2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8002 2.5762 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9007 4.1122 0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7783 -2.4345 -2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1378 2.3201 -1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5613 5.0813 2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4608 3.5453 2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0680 4.3426 3.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4939 -2.7585 1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8766 4.3103 1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2234 -3.8205 -0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5963 3.8665 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 4 2 0 0 0 0 2 12 1 0 0 0 0 3 5 2 0 0 0 0 3 11 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 18 2 0 0 0 0 11 30 1 0 0 0 0 12 17 2 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 19 2 0 0 0 0 14 34 1 0 0 0 0 15 20 2 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > DESIPRAMINE > 333 $$$$ edesign 52 55 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -6.9071 -3.9056 -0.8550 O 0 0 0 0 0 0 0 0 0 -7.6704 -5.8998 -0.2084 O 0 0 0 0 0 0 0 0 0 -1.2855 -1.8831 0.8008 C 0 0 0 0 0 0 0 0 0 -1.4213 -0.5520 0.0127 C 0 0 0 0 0 0 0 0 0 -2.6897 -2.3311 1.1597 C 0 0 0 0 0 0 0 0 0 -3.4212 -2.6364 -0.1565 C 0 0 0 0 0 0 0 0 0 -4.8495 -3.0875 0.1531 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -2.0299 -0.8830 -1.3357 C 0 0 0 0 0 0 0 0 0 -3.4470 -1.4219 -1.0782 C 0 0 0 0 0 0 0 0 0 -0.3976 -1.4582 1.9756 C 0 0 0 0 0 0 0 0 0 -4.8076 -4.3537 1.0140 C 0 0 0 0 0 0 0 0 0 -2.6424 -3.6004 2.0117 C 0 0 0 0 0 0 0 0 0 0.6566 -0.5391 1.3001 C 0 0 0 0 0 0 0 0 0 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0.6124 1.7562 H 0 0 0 0 0 0 0 0 0 -2.4313 1.3400 0.2154 H 0 0 0 0 0 0 0 0 0 -3.3239 -0.0457 0.8872 H 0 0 0 0 0 0 0 0 0 -5.0192 -4.1355 -1.7249 H 0 0 0 0 0 0 0 0 0 -5.6681 -2.4761 -1.7469 H 0 0 0 0 0 0 0 0 0 -5.6130 -1.0782 0.2956 H 0 0 0 0 0 0 0 0 0 -6.6017 -2.3013 1.1291 H 0 0 0 0 0 0 0 0 0 -5.0607 -1.7663 1.8414 H 0 0 0 0 0 0 0 0 0 -6.2271 -5.7526 1.8470 H 0 0 0 0 0 0 0 0 0 -6.7222 -4.0442 1.9650 H 0 0 0 0 0 0 0 0 0 1.7795 -0.1361 -1.2080 H 0 0 0 0 0 0 0 0 0 0.7761 -1.6062 -1.2124 H 0 0 0 0 0 0 0 0 0 0.2576 -0.1721 -2.1304 H 0 0 0 0 0 0 0 0 0 0.9045 1.7168 0.0026 H 0 0 0 0 0 0 0 0 0 9 1 1 0 2 0 0 1 52 1 0 2 0 0 2 18 1 0 2 0 0 2 22 1 0 2 0 0 3 22 2 0 2 0 0 4 5 1 0 2 0 0 4 6 1 0 2 0 0 4 12 1 0 2 0 0 4 23 1 0 2 0 0 5 9 1 0 2 0 0 5 10 1 0 2 0 0 5 17 1 0 2 0 0 6 7 1 0 2 0 0 6 14 1 0 2 0 0 6 24 1 0 2 0 0 7 8 1 0 2 0 0 7 11 1 0 2 0 0 7 25 1 0 2 0 0 8 13 1 0 2 0 0 8 18 1 0 2 0 0 8 19 1 0 2 0 0 9 15 1 0 2 0 0 9 21 1 0 2 0 0 10 11 1 0 2 0 0 10 26 1 0 2 0 0 10 27 1 0 2 0 0 11 28 1 0 2 0 0 11 29 1 0 2 0 0 12 15 1 0 2 0 0 12 30 1 0 2 0 0 12 31 1 0 2 0 0 13 16 1 0 2 0 0 13 20 1 0 2 0 0 13 32 1 0 2 0 0 14 16 1 0 2 0 0 14 33 1 0 2 0 0 14 34 1 0 2 0 0 15 35 1 0 2 0 0 15 36 1 0 2 0 0 16 37 1 0 2 0 0 16 38 1 0 2 0 0 17 39 1 0 2 0 0 17 40 1 0 2 0 0 17 41 1 0 2 0 0 18 42 1 0 2 0 0 18 43 1 0 2 0 0 19 44 1 0 2 0 0 19 45 1 0 2 0 0 19 46 1 0 2 0 0 20 22 1 0 2 0 0 20 47 1 0 2 0 0 20 48 1 0 2 0 0 21 49 1 0 2 0 0 21 50 1 0 2 0 0 21 51 1 0 2 0 0 M END > OXANDROLONE > 334 $$$$ edesign 28 29 0 0 0 0 0 0 0 0 0 -2.7540 0.1199 -4.7000 I 0 0 0 0 0 0 0 0 0 -0.0174 1.4332 0.0099 O 0 0 0 0 0 0 0 0 0 3.4424 0.7862 -0.7056 O 0 0 0 0 0 0 0 0 0 0.8301 4.1958 0.4107 O 0 0 0 0 0 0 0 0 0 -1.7675 -1.7834 0.9398 O 0 0 0 0 0 0 0 0 0 -4.2257 -1.9247 -2.7543 O 0 0 0 0 0 0 0 0 0 -1.1397 -0.5136 -0.7615 N 0 0 0 0 0 0 0 0 0 -3.0288 -1.8926 -0.8769 N 0 0 0 0 0 0 0 0 0 2.0444 0.8904 -0.9828 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.3184 -0.4407 -0.6698 C 0 0 0 0 0 0 0 0 0 1.3576 1.8735 -0.0008 C 0 0 0 0 0 0 0 0 0 1.4593 3.3100 -0.5175 C 0 0 0 0 0 0 0 0 0 -1.9724 -1.4077 -0.1983 C 0 0 0 0 0 0 0 0 0 -1.3525 -0.0712 -2.0393 C 0 0 0 0 0 0 0 0 0 -2.4051 -0.5411 -2.7428 C 0 0 0 0 0 0 0 0 0 -3.2702 -1.4862 -2.1397 C 0 0 0 0 0 0 0 0 0 1.8760 1.1914 -2.0168 H 0 0 0 0 0 0 0 0 0 -0.0379 -0.3809 1.0240 H 0 0 0 0 0 0 0 0 0 1.1139 -0.9891 -1.5893 H 0 0 0 0 0 0 0 0 0 1.9124 -1.0477 0.0135 H 0 0 0 0 0 0 0 0 0 1.7950 1.7905 0.9941 H 0 0 0 0 0 0 0 0 0 0.9622 3.3843 -1.4847 H 0 0 0 0 0 0 0 0 0 2.5088 3.5835 -0.6265 H 0 0 0 0 0 0 0 0 0 3.7914 0.0950 -1.2849 H 0 0 0 0 0 0 0 0 0 -0.6821 0.6503 -2.4825 H 0 0 0 0 0 0 0 0 0 -3.6189 -2.5370 -0.4557 H 0 0 0 0 0 0 0 0 0 0.9164 5.0880 0.0481 H 0 0 0 0 0 0 0 0 0 1 16 1 0 2 0 0 2 10 1 0 2 0 0 2 12 1 0 2 0 0 9 3 1 0 2 0 0 3 25 1 0 2 0 0 4 13 1 0 2 0 0 4 28 1 0 2 0 0 5 14 2 0 2 0 0 6 17 2 0 2 0 0 10 7 1 0 2 0 0 7 14 1 0 2 0 0 7 15 1 0 2 0 0 8 14 1 0 2 0 0 8 17 1 0 2 0 0 8 27 1 0 2 0 0 9 11 1 0 2 0 0 9 12 1 0 2 0 0 9 18 1 0 2 0 0 10 11 1 0 2 0 0 10 19 1 0 2 0 0 11 20 1 0 2 0 0 11 21 1 0 2 0 0 12 13 1 0 2 0 0 12 22 1 0 2 0 0 13 23 1 0 2 0 0 13 24 1 0 2 0 0 15 16 2 0 2 0 0 15 26 1 0 2 0 0 16 17 1 0 2 0 0 M END > IDOXURIDINE > 335 $$$$ edesign 53 56 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -1.4213 -0.5520 0.0127 C 0 0 0 0 0 0 0 0 0 -1.2857 -1.8831 0.7998 C 0 0 0 0 0 0 0 0 0 -2.6885 -2.3348 1.1629 C 0 0 0 0 0 0 0 0 0 -3.4336 -2.6299 -0.1481 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -2.0265 -0.8891 -1.3365 C 0 0 0 0 0 0 0 0 0 -0.3975 -1.4590 1.9749 C 0 0 0 0 0 0 0 0 0 -3.4455 -1.4197 -1.0768 C 0 0 0 0 0 0 0 0 0 0.6564 -0.5392 1.3002 C 0 0 0 0 0 0 0 0 0 -4.8757 -3.0331 0.1766 C 0 0 0 0 0 0 0 0 0 -2.6209 -3.6108 2.0054 C 0 0 0 0 0 0 0 0 0 -2.3405 0.4075 0.7711 C 0 0 0 0 0 0 0 0 0 0.7583 -0.5165 -1.2254 C 0 0 0 0 0 0 0 0 0 -4.0360 -4.0346 2.4077 C 0 0 0 0 0 0 0 0 0 -4.8698 -4.1784 1.1458 C 0 0 0 0 0 0 0 0 0 -5.6292 -3.3433 -1.1051 C 0 0 0 0 0 0 0 0 0 -6.8587 -4.2037 -0.8146 C 0 0 0 0 0 0 0 0 0 -5.5341 -5.2829 0.9689 C 0 0 0 0 0 0 0 0 0 2.2240 -0.0866 -1.1376 C 0 0 0 0 0 0 0 0 0 -6.3864 -5.5429 -0.2401 C 0 0 0 0 0 0 0 0 0 -0.7909 -2.6381 0.1889 H 0 0 0 0 0 0 0 0 0 -3.2014 -1.5422 1.7078 H 0 0 0 0 0 0 0 0 0 -2.9503 -3.4654 -0.6545 H 0 0 0 0 0 0 0 0 0 -2.0725 0.0059 -1.9569 H 0 0 0 0 0 0 0 0 0 -1.4285 -1.6546 -1.8310 H 0 0 0 0 0 0 0 0 0 -0.9754 -0.9053 2.7148 H 0 0 0 0 0 0 0 0 0 0.0818 -2.3264 2.4287 H 0 0 0 0 0 0 0 0 0 -3.8978 -1.7049 -2.0266 H 0 0 0 0 0 0 0 0 0 -4.0432 -0.6292 -0.6230 H 0 0 0 0 0 0 0 0 0 1.5525 -1.1110 1.0592 H 0 0 0 0 0 0 0 0 0 0.9077 0.2899 1.9617 H 0 0 0 0 0 0 0 0 0 -5.3670 -2.1850 0.6535 H 0 0 0 0 0 0 0 0 0 -2.1553 -4.4060 1.4233 H 0 0 0 0 0 0 0 0 0 -2.0295 -3.4232 2.9016 H 0 0 0 0 0 0 0 0 0 -1.9194 0.6123 1.7554 H 0 0 0 0 0 0 0 0 0 -2.4318 1.3399 0.2139 H 0 0 0 0 0 0 0 0 0 -3.3252 -0.0459 0.8844 H 0 0 0 0 0 0 0 0 0 0.7002 -1.6044 -1.2599 H 0 0 0 0 0 0 0 0 0 0.3109 -0.0999 -2.1278 H 0 0 0 0 0 0 0 0 0 -3.9979 -4.9888 2.9333 H 0 0 0 0 0 0 0 0 0 -4.4766 -3.2759 3.0545 H 0 0 0 0 0 0 0 0 0 -5.9461 -2.4098 -1.5702 H 0 0 0 0 0 0 0 0 0 -4.9700 -3.8784 -1.7886 H 0 0 0 0 0 0 0 0 0 0.9045 1.7168 0.0026 H 0 0 0 0 0 0 0 0 0 -7.4976 -3.6984 -0.0903 H 0 0 0 0 0 0 0 0 0 -7.4132 -4.3751 -1.7373 H 0 0 0 0 0 0 0 0 0 -5.4694 -6.0491 1.7272 H 0 0 0 0 0 0 0 0 0 2.2821 1.0013 -1.1030 H 0 0 0 0 0 0 0 0 0 2.6714 -0.5031 -0.2351 H 0 0 0 0 0 0 0 0 0 2.7627 -0.4516 -2.0120 H 0 0 0 0 0 0 0 0 0 -7.2507 -6.1427 0.0451 H 0 0 0 0 0 0 0 0 0 -5.8022 -6.0760 -0.9903 H 0 0 0 0 0 0 0 0 0 6 1 1 0 2 0 0 1 45 1 0 2 0 0 2 3 1 0 2 0 0 2 6 1 0 2 0 0 2 7 1 0 2 0 0 2 13 1 0 2 0 0 3 4 1 0 2 0 0 3 8 1 0 2 0 0 3 22 1 0 2 0 0 4 5 1 0 2 0 0 4 12 1 0 2 0 0 4 23 1 0 2 0 0 5 9 1 0 2 0 0 5 11 1 0 2 0 0 5 24 1 0 2 0 0 6 10 1 0 2 0 0 6 14 1 0 2 0 0 7 9 1 0 2 0 0 7 25 1 0 2 0 0 7 26 1 0 2 0 0 8 10 1 0 2 0 0 8 27 1 0 2 0 0 8 28 1 0 2 0 0 9 29 1 0 2 0 0 9 30 1 0 2 0 0 10 31 1 0 2 0 0 10 32 1 0 2 0 0 11 16 1 0 2 0 0 11 17 1 0 2 0 0 11 33 1 0 2 0 0 12 15 1 0 2 0 0 12 34 1 0 2 0 0 12 35 1 0 2 0 0 13 36 1 0 2 0 0 13 37 1 0 2 0 0 13 38 1 0 2 0 0 14 20 1 0 2 0 0 14 39 1 0 2 0 0 14 40 1 0 2 0 0 15 16 1 0 2 0 0 15 41 1 0 2 0 0 15 42 1 0 2 0 0 16 19 2 0 2 0 0 17 18 1 0 2 0 0 17 43 1 0 2 0 0 17 44 1 0 2 0 0 18 21 1 0 2 0 0 18 46 1 0 2 0 0 18 47 1 0 2 0 0 19 21 1 0 2 0 0 19 48 1 0 2 0 0 20 49 1 0 2 0 0 20 50 1 0 2 0 0 20 51 1 0 2 0 0 21 52 1 0 2 0 0 21 53 1 0 2 0 0 M END > ETHYLESTRENOL > DISCONTINUED > 336 $$$$ edesign 116124 0 0 0 0 0 0 0 0 0 -1.5626 1.6114 0.1026 C 0 0 0 0 0 0 0 0 0 2.2474 -1.7872 0.0278 C 0 0 0 0 0 0 0 0 0 2.5685 -4.0485 -1.1138 C 0 0 0 0 0 0 0 0 0 -2.4647 1.9131 1.2799 C 0 0 0 0 0 0 0 0 0 2.1175 -3.2989 0.1262 C 0 0 0 0 0 0 0 0 0 3.1074 -2.0207 -2.4109 C 0 0 0 0 0 0 0 0 0 0.6840 -3.5562 0.3554 N 0 0 0 0 0 0 0 0 0 2.9781 -1.2270 -1.1589 C 0 0 0 0 0 0 0 0 0 -0.0146 -2.3589 0.3172 C 0 0 0 0 0 0 0 0 0 2.2025 -3.2583 -2.3719 C 0 0 0 0 0 0 0 0 0 0.8399 -1.2706 0.1242 C 0 0 0 0 0 0 0 0 0 -0.9987 0.2158 0.1777 C 0 0 0 0 0 0 0 0 0 -2.3930 1.5503 2.5737 C 0 0 0 0 0 0 0 0 0 -3.5856 2.7169 1.1093 N 0 0 0 0 0 0 0 0 0 -1.3914 -2.1607 0.4494 C 0 0 0 0 0 0 0 0 0 0.3715 0.0280 0.0487 C 0 0 0 0 0 0 0 0 0 4.1594 -0.4921 -0.7167 N 0 0 0 0 0 0 0 0 0 -2.3859 1.6843 -1.1767 C 0 0 0 0 0 0 0 0 0 -3.5730 2.0956 3.2441 C 0 0 0 0 0 0 0 0 0 4.0619 -4.2436 -1.0636 C 0 0 0 0 0 0 0 0 0 -1.8570 -0.8526 0.3742 C 0 0 0 0 0 0 0 0 0 -4.2953 2.8096 2.2646 C 0 0 0 0 0 0 0 0 0 -0.5994 2.9711 3.4899 N 0 0 0 0 0 0 0 0 0 3.0499 -1.2744 1.2573 C 0 0 0 0 0 0 0 0 0 -0.4114 2.6708 -0.0042 C 0 0 0 0 0 0 0 0 0 2.4298 -4.0741 -3.5513 O 0 0 0 0 0 0 0 0 0 4.5176 -2.4548 -2.6910 C 0 0 0 0 0 0 0 0 0 -1.3528 0.7452 3.3317 C 0 0 0 0 0 0 0 0 0 0.1123 5.2457 2.8983 C 0 0 0 0 0 0 0 0 0 -0.5047 3.4604 1.2985 C 0 0 0 0 0 0 0 0 0 1.4451 -4.8504 -4.0303 C 0 0 0 0 0 0 0 0 0 3.8610 -0.0864 0.6867 C 0 0 0 0 0 0 0 0 0 1.9256 -5.3240 -1.1558 O 0 0 0 0 0 0 0 0 0 5.4944 -2.1824 -1.8777 C 0 0 0 0 0 0 0 0 0 0.1383 4.1268 3.9525 C 0 0 0 0 0 0 0 0 0 0.2736 2.5627 2.3297 C 0 0 0 0 0 0 0 0 0 -2.0978 2.4837 -2.0358 O 0 0 0 0 0 0 0 0 0 4.6910 -3.8494 -0.1102 O 0 0 0 0 0 0 0 0 0 -0.5834 1.7384 4.2859 C 0 0 0 0 0 0 0 0 0 0.3696 -4.8704 -3.4800 O 0 0 0 0 0 0 0 0 0 0.2646 4.7674 1.4422 C 0 0 0 0 0 0 0 0 0 2.6568 -1.1417 -3.5793 C 0 0 0 0 0 0 0 0 0 0.1365 -4.7691 0.5689 C 0 0 0 0 0 0 0 0 0 5.2777 -1.4314 -0.5986 C 0 0 0 0 0 0 0 0 0 -3.4315 0.8606 -1.3498 O 0 0 0 0 0 0 0 0 0 4.6934 -4.8552 -2.0780 O 0 0 0 0 0 0 0 0 0 -3.1898 -0.6167 0.4965 O 0 0 0 0 0 0 0 0 0 -1.1285 5.9497 3.0159 O 0 0 0 0 0 0 0 0 0 -4.0171 2.0096 4.5662 C 0 0 0 0 0 0 0 0 0 -5.5016 3.4316 2.5852 C 0 0 0 0 0 0 0 0 0 1.2504 6.2258 3.2056 C 0 0 0 0 0 0 0 0 0 1.6809 -5.6970 -5.2545 C 0 0 0 0 0 0 0 0 0 -3.8079 -1.8744 0.7763 C 0 0 0 0 0 0 0 0 0 -4.2163 0.9302 -2.5694 C 0 0 0 0 0 0 0 0 0 6.1078 -5.1652 -1.9712 C 0 0 0 0 0 0 0 0 0 3.6178 0.0393 -3.7293 C 0 0 0 0 0 0 0 0 0 1.1975 6.6219 4.6825 C 0 0 0 0 0 0 0 0 0 -5.2043 2.6371 4.8587 C 0 0 0 0 0 0 0 0 0 -5.9288 3.3237 3.8981 C 0 0 0 0 0 0 0 0 0 2.6768 -3.6564 0.9907 H 0 0 0 0 0 0 0 0 0 2.3262 -0.4077 -1.4621 H 0 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0 53100 1 0 2 0 0 53101 1 0 2 0 0 53102 1 0 2 0 0 54103 1 0 2 0 0 54104 1 0 2 0 0 54105 1 0 2 0 0 55106 1 0 2 0 0 55107 1 0 2 0 0 55108 1 0 2 0 0 56109 1 0 2 0 0 56110 1 0 2 0 0 56111 1 0 2 0 0 57112 1 0 2 0 0 57113 1 0 2 0 0 57114 1 0 2 0 0 58 59 2 0 2 0 0 58115 1 0 2 0 0 59116 1 0 2 0 0 M END > VINCRISTINE > 337 $$$$ edesign 19 19 0 0 0 0 0 0 0 0999 -0.0069 1.3914 0.2578 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5334 -0.5955 -0.0846 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0053 -0.0156 0.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3942 0.0506 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6995 0.0067 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4024 1.4006 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4909 -2.0112 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7808 1.3440 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6152 2.0576 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1087 -0.6657 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6053 -0.5507 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4758 1.9253 0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5235 -2.6260 0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3476 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-4.3163 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2572 -2.1360 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 -0.7563 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5537 -0.0516 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0432 -0.3070 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9350 -2.5242 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2648 -4.8109 -1.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1374 -1.1528 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1293 -3.4433 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3715 -4.6231 0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1472 -4.7444 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3099 -2.6547 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1690 0.7656 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1815 -4.5040 -1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4058 -4.3828 -1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 -5.8983 -1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1391 -0.7492 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4101 -3.6747 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9635 -2.9548 -0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8780 -4.3653 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8146 1.8386 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 16 1 0 0 0 0 2 29 1 0 0 0 0 3 16 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 13 2 0 0 0 0 6 7 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 12 15 2 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 M END > NALIDIXIC ACID > DISCONTINUED > 339 $$$$ edesign 103103 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3831 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 0.0303 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1765 2.0907 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 1.4129 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 -0.6772 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2021 2.0477 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5210 18.6031 15.5111 O 0 0 0 0 0 0 0 0 0 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7.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5499 14.6731 14.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4602 16.1979 14.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0878 4.7943 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4459 12.0226 8.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9440 4.8735 4.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2058 5.4034 6.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1695 -0.9642 1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5495 -3.9816 5.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0907 -3.7240 4.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9628 -1.9700 2.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2973 -2.7182 2.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7562 -2.9758 4.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5039 -1.7124 1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8840 -4.7298 5.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 -0.5572 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1645 3.1707 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3093 1.9633 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2235 -1.7571 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3835 19.0390 15.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6646 18.4303 13.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8878 19.9185 14.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5873 -1.6577 -0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4577 -0.1051 -0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3089 3.6818 0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3174 3.6915 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9709 18.5272 14.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1748 18.4362 13.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8158 3.9492 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9585 5.3139 -0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9545 6.9815 7.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4006 6.7766 7.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7047 9.0560 6.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5970 9.0941 7.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0689 3.5193 2.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8411 5.1078 2.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2738 10.7350 9.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1438 12.2731 9.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6334 11.1081 7.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7411 11.0700 6.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0901 12.6147 11.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2201 11.0767 12.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3170 12.3523 13.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8306 12.4953 14.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2427 11.1941 6.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4217 12.6227 6.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0593 14.3923 15.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5457 14.2492 14.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0312 16.4812 13.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8273 16.5722 14.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8306 5.8488 1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6878 4.4841 0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2533 13.0864 8.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0743 11.6578 7.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8964 5.3932 4.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1242 3.8048 4.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2168 4.9485 6.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7707 5.1533 6.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2928 -0.0132 1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4223 -1.5658 1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6729 -3.0306 6.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8024 -4.5831 6.1744 H 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 -2.0841 -6.9423 1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3327 -0.7888 3.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7578 -6.3565 0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5688 -0.5051 2.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3833 1.9060 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1406 -3.0865 2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1909 -4.4228 3.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9597 -3.9880 4.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 -2.6192 4.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8765 -2.5690 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8483 -6.6208 3.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1694 -1.8717 5.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2785 -4.5173 -0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9793 -0.9143 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 -0.1726 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9435 -0.1821 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1075 -8.0154 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9340 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NORTRIPTYLINE > 341 $$$$ edesign 37 37 0 0 0 0 0 0 0 0 0 -9.5180 -0.7168 -0.2936 Cl 0 0 0 0 0 0 0 0 0 -7.4352 -7.3112 1.8730 Cl 0 0 0 0 0 0 0 0 0 -0.1195 1.4162 3.0126 O 0 0 0 0 0 0 0 0 0 1.0145 -0.4679 2.7941 O 0 0 0 0 0 0 0 0 0 -6.9367 -3.3261 1.3989 N 0 0 0 0 0 0 0 0 0 -0.8337 -1.8153 1.4441 N 0 0 0 0 0 0 0 0 0 -5.7561 -2.7546 1.8790 C 0 0 0 0 0 0 0 0 0 -2.1437 -1.0058 3.3483 C 0 0 0 0 0 0 0 0 0 -3.4174 -1.6224 2.8303 C 0 0 0 0 0 0 0 0 0 -8.1362 -2.5011 1.2354 C 0 0 0 0 0 0 0 0 0 -6.9755 -4.7506 1.0589 C 0 0 0 0 0 0 0 0 0 -1.2531 -0.6086 2.1694 C 0 0 0 0 0 0 0 0 0 -4.6520 -3.5553 2.1423 C 0 0 0 0 0 0 0 0 0 -5.6817 -1.3835 2.0890 C 0 0 0 0 0 0 0 0 0 -3.4862 -2.9870 2.6169 C 0 0 0 0 0 0 0 0 0 -4.5129 -0.8217 2.5638 C 0 0 0 0 0 0 0 0 0 -8.1197 -1.8456 -0.1470 C 0 0 0 0 0 0 0 0 0 -7.3875 -5.5581 2.2915 C 0 0 0 0 0 0 0 0 0 -0.0362 0.1180 2.6815 C 0 0 0 0 0 0 0 0 0 -2.3821 -0.1206 3.9379 H 0 0 0 0 0 0 0 0 0 -1.6184 -1.7280 3.9733 H 0 0 0 0 0 0 0 0 0 -9.0235 -3.1271 1.3301 H 0 0 0 0 0 0 0 0 0 -8.1532 -1.7282 2.0038 H 0 0 0 0 0 0 0 0 0 -7.6981 -4.9138 0.2594 H 0 0 0 0 0 0 0 0 0 -5.9881 -5.0720 0.7274 H 0 0 0 0 0 0 0 0 0 -1.8099 0.0442 1.4971 H 0 0 0 0 0 0 0 0 0 -4.7052 -4.6212 1.9762 H 0 0 0 0 0 0 0 0 0 -6.5368 -0.7575 1.8808 H 0 0 0 0 0 0 0 0 0 -2.6289 -3.6095 2.8260 H 0 0 0 0 0 0 0 0 0 -4.4559 0.2437 2.7319 H 0 0 0 0 0 0 0 0 0 -8.1923 -2.6156 -0.9151 H 0 0 0 0 0 0 0 0 0 -7.1901 -1.2911 -0.2751 H 0 0 0 0 0 0 0 0 0 -8.3749 -5.2367 2.6230 H 0 0 0 0 0 0 0 0 0 -6.6648 -5.3949 3.0910 H 0 0 0 0 0 0 0 0 0 -0.3248 -2.3867 2.1018 H 0 0 0 0 0 0 0 0 0 -1.6753 -2.3208 1.2113 H 0 0 0 0 0 0 0 0 0 0.6613 1.8824 3.3412 H 0 0 0 0 0 0 0 0 0 1 17 1 0 2 0 0 2 18 1 0 2 0 0 3 19 1 0 2 0 0 3 37 1 0 2 0 0 4 19 2 0 2 0 0 5 7 1 0 2 0 0 5 10 1 0 2 0 0 5 11 1 0 2 0 0 12 6 1 0 2 0 0 6 35 1 0 2 0 0 6 36 1 0 2 0 0 7 13 2 0 2 0 0 7 14 1 0 2 0 0 8 9 1 0 2 0 0 8 12 1 0 2 0 0 8 20 1 0 2 0 0 8 21 1 0 2 0 0 9 15 2 0 2 0 0 9 16 1 0 2 0 0 10 17 1 0 2 0 0 10 22 1 0 2 0 0 10 23 1 0 2 0 0 11 18 1 0 2 0 0 11 24 1 0 2 0 0 11 25 1 0 2 0 0 12 19 1 0 2 0 0 12 26 1 0 2 0 0 13 15 1 0 2 0 0 13 27 1 0 2 0 0 14 16 2 0 2 0 0 14 28 1 0 2 0 0 15 29 1 0 2 0 0 16 30 1 0 2 0 0 17 31 1 0 2 0 0 17 32 1 0 2 0 0 18 33 1 0 2 0 0 18 34 1 0 2 0 0 M END > MELPHALAN > 342 $$$$ edesign 26 26 0 0 0 0 0 0 0 0999 V2000 -1.8931 1.8894 -6.1128 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0178 1.4648 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 -0.4975 -1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 -0.5109 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0631 0.1013 -2.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5090 1.3104 -2.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 -0.5616 -3.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0915 1.8601 -4.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5802 -0.0134 -4.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1386 1.1997 -4.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7648 -0.1951 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6556 -1.5845 -1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2319 -0.1594 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 -1.6008 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7647 -0.1336 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 -0.1726 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4185 -1.6235 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9435 -0.1821 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9445 1.7678 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4199 1.7541 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3263 1.8259 -2.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3248 -1.5082 -2.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2565 2.8051 -4.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3949 -0.5314 -4.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 11 2 0 0 0 0 9 24 1 0 0 0 0 10 12 2 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 M END > CHLORPHENTERMINE > DISCONTINUED > 343 $$$$ edesign 36 36 0 0 0 0 0 0 0 0999 -0.0167 1.3436 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2176 -0.6866 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0251 1.9646 0.0079 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3321 2.0788 -0.0035 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3402 -1.9813 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0839 3.5267 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8937 1.8092 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 -0.0732 -0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1639 -2.6533 1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5412 -2.6521 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2651 4.1594 -0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 1.6957 1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0727 5.6770 -0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5006 -0.7497 -0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3030 6.3360 -1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6211 -2.0363 -0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 -0.5008 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0620 3.8141 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2083 0.9316 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4184 -3.1867 0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5221 -3.3584 1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4629 -1.9008 1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6373 -3.6587 0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3955 3.7915 -1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1483 3.9156 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0895 2.2275 1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3223 0.6214 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5765 1.9653 2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9423 6.0449 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1895 5.9208 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3443 -0.2732 -1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4334 5.9681 -2.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1862 6.0922 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1659 7.4172 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5594 -2.5629 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 6 1 0 0 0 0 3 9 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 17 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 17 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 M END > PRILOCAINE > 344 $$$$ edesign 58 61 0 0 0 0 0 0 0 0 0 7.3498 1.4018 5.1776 O 0 0 0 0 0 0 0 0 0 0.1547 2.3529 0.2217 O 0 0 0 0 0 0 0 0 0 5.1518 1.0210 5.5887 N 0 0 0 0 0 0 0 0 0 2.2465 0.6429 1.2156 N 0 0 0 0 0 0 0 0 0 4.6753 -0.5749 3.8635 C 0 0 0 0 0 0 0 0 0 6.2005 -0.4110 4.0577 C 0 0 0 0 0 0 0 0 0 4.1224 0.0695 5.1541 C 0 0 0 0 0 0 0 0 0 4.1964 0.1838 2.6242 C 0 0 0 0 0 0 0 0 0 6.3306 0.7711 4.9928 C 0 0 0 0 0 0 0 0 0 6.7882 -1.6481 4.6864 C 0 0 0 0 0 0 0 0 0 6.8714 -0.1177 2.7405 C 0 0 0 0 0 0 0 0 0 2.7062 -0.0855 2.4055 C 0 0 0 0 0 0 0 0 0 4.9226 2.1075 6.5443 C 0 0 0 0 0 0 0 0 0 7.5698 -1.5418 5.8216 C 0 0 0 0 0 0 0 0 0 6.9053 -1.0834 1.7520 C 0 0 0 0 0 0 0 0 0 6.5409 -2.8896 4.1312 C 0 0 0 0 0 0 0 0 0 7.4479 1.1190 2.5187 C 0 0 0 0 0 0 0 0 0 0.8916 0.1579 0.9211 C 0 0 0 0 0 0 0 0 0 2.1134 2.0520 1.6085 C 0 0 0 0 0 0 0 0 0 5.1981 1.6053 7.9631 C 0 0 0 0 0 0 0 0 0 0.2817 0.9961 -0.2032 C 0 0 0 0 0 0 0 0 0 1.4728 2.8428 0.4670 C 0 0 0 0 0 0 0 0 0 8.1088 -2.6766 6.3984 C 0 0 0 0 0 0 0 0 0 7.5207 -0.8144 0.5438 C 0 0 0 0 0 0 0 0 0 7.0799 -4.0244 4.7080 C 0 0 0 0 0 0 0 0 0 8.0632 1.3880 1.3104 C 0 0 0 0 0 0 0 0 0 7.8659 -3.9176 5.8401 C 0 0 0 0 0 0 0 0 0 8.1018 0.4205 0.3239 C 0 0 0 0 0 0 0 0 0 4.4005 -1.6281 3.8047 H 0 0 0 0 0 0 0 0 0 3.9655 -0.6916 5.9184 H 0 0 0 0 0 0 0 0 0 3.1894 0.5927 4.9446 H 0 0 0 0 0 0 0 0 0 4.3552 1.2524 2.7684 H 0 0 0 0 0 0 0 0 0 4.7581 -0.1526 1.7527 H 0 0 0 0 0 0 0 0 0 2.1446 0.2509 3.2770 H 0 0 0 0 0 0 0 0 0 2.5474 -1.1541 2.2613 H 0 0 0 0 0 0 0 0 0 5.5905 2.9383 6.3169 H 0 0 0 0 0 0 0 0 0 3.8880 2.4427 6.4720 H 0 0 0 0 0 0 0 0 0 7.7596 -0.5722 6.2578 H 0 0 0 0 0 0 0 0 0 6.4513 -2.0482 1.9238 H 0 0 0 0 0 0 0 0 0 5.9264 -2.9731 3.2471 H 0 0 0 0 0 0 0 0 0 7.4172 1.8751 3.2892 H 0 0 0 0 0 0 0 0 0 0.9390 -0.8860 0.6111 H 0 0 0 0 0 0 0 0 0 0.2731 0.2435 1.8145 H 0 0 0 0 0 0 0 0 0 1.4858 2.1236 2.4968 H 0 0 0 0 0 0 0 0 0 3.0991 2.4629 1.8265 H 0 0 0 0 0 0 0 0 0 4.5302 0.7744 8.1905 H 0 0 0 0 0 0 0 0 0 6.2328 1.2701 8.0354 H 0 0 0 0 0 0 0 0 0 5.0276 2.4137 8.6741 H 0 0 0 0 0 0 0 0 0 -0.7025 0.6018 -0.4563 H 0 0 0 0 0 0 0 0 0 0.9265 0.9497 -1.0807 H 0 0 0 0 0 0 0 0 0 2.0750 2.7303 -0.4346 H 0 0 0 0 0 0 0 0 0 1.4229 3.8970 0.7396 H 0 0 0 0 0 0 0 0 0 8.7201 -2.5935 7.2849 H 0 0 0 0 0 0 0 0 0 7.5478 -1.5691 -0.2283 H 0 0 0 0 0 0 0 0 0 6.8865 -4.9945 4.2744 H 0 0 0 0 0 0 0 0 0 8.5133 2.3543 1.1370 H 0 0 0 0 0 0 0 0 0 8.2873 -4.8042 6.2905 H 0 0 0 0 0 0 0 0 0 8.5829 0.6305 -0.6200 H 0 0 0 0 0 0 0 0 0 1 9 2 0 2 0 0 2 21 1 0 2 0 0 2 22 1 0 2 0 0 3 7 1 0 2 0 0 3 9 1 0 2 0 0 3 13 1 0 2 0 0 4 12 1 0 2 0 0 4 18 1 0 2 0 0 4 19 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 8 1 0 2 0 0 5 29 1 0 2 0 0 6 9 1 0 2 0 0 6 10 1 0 2 0 0 6 11 1 0 2 0 0 7 30 1 0 2 0 0 7 31 1 0 2 0 0 8 12 1 0 2 0 0 8 32 1 0 2 0 0 8 33 1 0 2 0 0 10 14 2 0 2 0 0 10 16 1 0 2 0 0 11 15 2 0 2 0 0 11 17 1 0 2 0 0 12 34 1 0 2 0 0 12 35 1 0 2 0 0 13 20 1 0 2 0 0 13 36 1 0 2 0 0 13 37 1 0 2 0 0 14 23 1 0 2 0 0 14 38 1 0 2 0 0 15 24 1 0 2 0 0 15 39 1 0 2 0 0 16 25 2 0 2 0 0 16 40 1 0 2 0 0 17 26 2 0 2 0 0 17 41 1 0 2 0 0 18 21 1 0 2 0 0 18 42 1 0 2 0 0 18 43 1 0 2 0 0 19 22 1 0 2 0 0 19 44 1 0 2 0 0 19 45 1 0 2 0 0 20 46 1 0 2 0 0 20 47 1 0 2 0 0 20 48 1 0 2 0 0 21 49 1 0 2 0 0 21 50 1 0 2 0 0 22 51 1 0 2 0 0 22 52 1 0 2 0 0 23 27 2 0 2 0 0 23 53 1 0 2 0 0 24 28 2 0 2 0 0 24 54 1 0 2 0 0 25 27 1 0 2 0 0 25 55 1 0 2 0 0 26 28 1 0 2 0 0 26 56 1 0 2 0 0 27 57 1 0 2 0 0 28 58 1 0 2 0 0 M END > DOXAPRAM > 345 $$$$ edesign 33 34 0 0 0 0 0 0 0 0999 V2000 -2.2705 -2.5985 3.5691 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4314 -3.1960 2.4776 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0913 -2.8950 0.0049 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0068 -5.0413 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1572 -4.2906 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9380 -6.4202 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 -2.1447 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3864 -4.9306 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2877 -7.0543 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3422 -4.3512 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4479 -6.3103 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9843 -1.9962 1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1999 -7.2353 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7159 -1.5323 -1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1586 -1.2386 1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8774 -0.7875 -1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5974 -0.6438 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5094 -2.6354 2.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7707 -2.4501 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2931 -4.3501 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3386 -8.1330 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7530 -4.1974 0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0249 -4.9696 -0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2144 -3.3874 -0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4034 -6.8086 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5904 -7.4486 0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9803 -8.1719 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9418 -6.6750 -0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1608 -1.6393 -2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7216 -1.1198 2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2274 -0.3131 -2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5051 -0.0586 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9588 -3.0181 4.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 33 1 0 0 0 0 2 18 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 14 2 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > MEFENAMIC ACID > 346 $$$$ edesign 22 21 0 0 0 0 0 0 0 0999 V2000 -0.0161 1.3381 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 -0.5939 -0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0337 -6.7822 -0.0054 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3072 -3.0585 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9927 -2.2755 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0072 -4.5588 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2926 -0.7753 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3217 -5.3417 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8737 -2.8077 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8907 -2.7982 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4091 -2.5358 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4261 -2.5263 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 -4.8095 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4237 -4.8190 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8762 -0.5150 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8592 -0.5245 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9052 -5.0814 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8882 -5.0910 0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5863 -6.9948 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9245 -7.2560 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8146 1.8329 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 22 1 0 0 0 0 2 9 2 0 0 0 0 3 8 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 M END > AMINOCAPROIC ACID > 347 $$$$ edesign 42 43 0 0 0 0 0 0 0 0999 V2000 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 4.0147 -0.8018 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.2549 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3619 2.5739 -3.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8735 3.5279 -2.6331 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 1.8620 -1.3139 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6846 3.4691 -5.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5079 3.2957 -6.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3179 3.9225 -4.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5460 2.2229 -5.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8310 2.7152 -3.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7739 2.8433 -4.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 3.1655 -1.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 1.8752 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8325 0.9840 2.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7586 3.1240 2.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3796 2.5944 3.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 1.3437 3.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4801 3.4836 3.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1665 2.9867 4.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3343 4.2180 -6.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2226 2.5227 -5.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8254 2.9980 -7.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9781 4.2459 -6.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5299 4.6744 -4.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1979 4.3360 -3.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1178 1.3702 -5.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8581 1.8987 -6.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2690 1.8229 -3.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1721 2.7886 -2.4433 H 0 0 0 0 0 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0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 20 2 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > TOLAZAMIDE > 348 $$$$ edesign 31 33 0 0 0 0 0 0 0 0 0 2.1080 -6.2793 0.6780 Cl 0 0 0 0 0 0 0 0 0 0.0371 1.4265 0.0395 O 0 0 0 0 0 0 0 0 0 -2.2979 0.3086 -0.0536 O 0 0 0 0 0 0 0 0 0 -1.6816 -1.7956 0.0353 N 0 0 0 0 0 0 0 0 0 0.7101 -0.4766 -1.1882 N 0 0 0 0 0 0 0 0 0 0.4705 -2.8176 -0.5209 C 0 0 0 0 0 0 0 0 0 0.8964 -1.7288 -1.4140 C 0 0 0 0 0 0 0 0 0 -0.7509 -2.8172 0.1494 C 0 0 0 0 0 0 0 0 0 1.5916 -2.1030 -2.6676 C 0 0 0 0 0 0 0 0 0 0.0280 -0.0022 0.0159 C 0 0 0 0 0 0 0 0 0 1.3485 -3.8989 -0.3489 C 0 0 0 0 0 0 0 0 0 -1.0752 -3.8900 0.9825 C 0 0 0 0 0 0 0 0 0 -1.3926 -0.4968 -0.0026 C 0 0 0 0 0 0 0 0 0 1.0118 -4.9485 0.4756 C 0 0 0 0 0 0 0 0 0 -0.2031 -4.9436 1.1432 C 0 0 0 0 0 0 0 0 0 1.4048 -3.3697 -3.2205 C 0 0 0 0 0 0 0 0 0 2.4310 -1.1879 -3.3027 C 0 0 0 0 0 0 0 0 0 2.0546 -3.7122 -4.3886 C 0 0 0 0 0 0 0 0 0 3.0753 -1.5421 -4.4703 C 0 0 0 0 0 0 0 0 0 2.8905 -2.8022 -5.0108 C 0 0 0 0 0 0 0 0 0 0.5386 -0.3852 0.8995 H 0 0 0 0 0 0 0 0 0 -2.6164 -2.0474 -0.0255 H 0 0 0 0 0 0 0 0 0 2.2958 -3.9076 -0.8675 H 0 0 0 0 0 0 0 0 0 -2.0196 -3.8932 1.5065 H 0 0 0 0 0 0 0 0 0 -0.4658 -5.7672 1.7905 H 0 0 0 0 0 0 0 0 0 0.7531 -4.0811 -2.7353 H 0 0 0 0 0 0 0 0 0 2.5760 -0.2040 -2.8817 H 0 0 0 0 0 0 0 0 0 1.9107 -4.6928 -4.8177 H 0 0 0 0 0 0 0 0 0 3.7256 -0.8344 -4.9630 H 0 0 0 0 0 0 0 0 0 3.3975 -3.0751 -5.9245 H 0 0 0 0 0 0 0 0 0 0.9646 1.7002 0.0409 H 0 0 0 0 0 0 0 0 0 1 14 1 0 2 0 0 10 2 1 0 2 0 0 2 31 1 0 2 0 0 3 13 2 0 2 0 0 4 8 1 0 2 0 0 4 13 1 0 2 0 0 4 22 1 0 2 0 0 5 7 2 0 2 0 0 5 10 1 0 2 0 0 6 7 1 0 2 0 0 6 8 2 0 2 0 0 6 11 1 0 2 0 0 7 9 1 0 2 0 0 8 12 1 0 2 0 0 9 16 2 0 2 0 0 9 17 1 0 2 0 0 10 13 1 0 2 0 0 10 21 1 0 2 0 0 11 14 2 0 2 0 0 11 23 1 0 2 0 0 12 15 2 0 2 0 0 12 24 1 0 2 0 0 14 15 1 0 2 0 0 15 25 1 0 2 0 0 16 18 1 0 2 0 0 16 26 1 0 2 0 0 17 19 2 0 2 0 0 17 27 1 0 2 0 0 18 20 2 0 2 0 0 18 28 1 0 2 0 0 19 20 1 0 2 0 0 19 29 1 0 2 0 0 20 30 1 0 2 0 0 M END > OXAZEPAM > 349 $$$$ edesign 49 51 0 0 0 0 0 0 0 0999 V2000 2.0651 -3.5932 4.8489 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8714 1.6358 -12.3320 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4319 0.6980 0.4627 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0814 -0.7222 -7.2157 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5571 -0.9139 -2.4726 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 -0.7032 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8042 -1.2267 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4546 -0.9496 -1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3790 -0.5666 -1.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2381 -0.3039 -2.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1616 -0.2433 -3.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2299 -1.4281 1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2965 -0.4860 -4.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1683 -0.7922 2.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1491 -2.7268 1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9943 0.0950 -6.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7323 -1.4566 3.2195 C 0 0 0 0 0 0 0 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1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 15 18 2 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 2 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 25 2 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 M END > HALOPERIDOL > 350 $$$$ edesign 31 32 0 0 0 0 0 0 0 0999 V2000 -0.0204 1.6518 0.0111 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -0.6962 1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 2.2014 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 -1.9904 1.2037 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2767 -0.0471 1.9612 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5631 2.0374 -1.2442 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 2.0239 1.2807 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5478 -2.0334 3.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2976 2.4230 -1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3187 2.4156 1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7960 -0.6755 3.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7633 -2.6824 2.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2822 3.0653 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6090 3.5019 -0.0327 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6307 2.8468 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6097 2.8538 -1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0654 -2.7125 4.2263 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6283 -4.0673 4.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3536 -0.4898 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7740 2.2586 -2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8114 2.2458 2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4013 -0.1395 3.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5534 -3.7376 2.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0764 3.6529 0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0629 3.6542 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1506 3.0107 2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 3.0267 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5389 -4.1003 4.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9920 -4.4814 3.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0205 -4.6535 4.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 5 13 2 0 0 0 0 6 12 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 9 13 1 0 0 0 0 10 17 2 0 0 0 0 10 21 1 0 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > SULFAMETER > DISCONTINUED > 351 $$$$ edesign 41 43 0 0 0 0 0 0 0 0999 V2000 -0.0178 1.4648 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8479 -2.5931 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4126 -2.0635 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 -4.0884 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5160 -2.1866 1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1200 -4.8816 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9750 -2.5295 2.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5206 -4.6809 -1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 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3.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5950 -6.8985 1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2274 -2.4092 4.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0710 -6.5099 -2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2511 -0.5075 2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4199 1.7541 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8415 -7.9255 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3152 -1.1222 4.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8756 1.5298 -0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 2.9953 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8926 1.5203 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 21 1 0 0 0 0 3 6 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 10 2 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 12 1 0 0 0 0 7 14 2 0 0 0 0 8 13 1 0 0 0 0 8 15 2 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 11 17 1 0 0 0 0 11 29 1 0 0 0 0 12 13 2 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 18 1 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 16 18 2 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 M END > PROTRIPTYLINE > 352 $$$$ edesign 28 30 0 0 0 0 0 0 0 0999 -0.0187 1.5258 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1567 1.5485 1.2391 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7421 -0.5109 1.2415 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0052 1.5124 2.5088 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 2.0553 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7348 2.0192 1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7292 2.0124 -1.1797 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4406 2.0419 2.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1775 0.0187 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0259 -0.0175 2.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1793 1.9258 1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 -1.6008 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5050 1.8639 3.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 -0.3814 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9269 1.7038 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 3.1452 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7496 3.1091 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7574 1.6419 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 3.0202 -1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1689 1.7536 -1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9677 1.6809 3.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4258 3.1318 2.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6876 -0.3328 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7046 -0.3424 2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9967 -0.3948 2.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5531 -0.3786 3.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 M END > AMANTADINE > 353 $$$$ edesign 60 63 0 0 0 0 0 0 0 0 0 -0.0176 1.4478 0.0100 O 0 0 0 0 0 0 0 0 0 -7.5607 -6.3203 0.1796 O 0 0 0 0 0 0 0 0 0 2.1900 1.5449 -0.0106 O 0 0 0 0 0 0 0 0 0 -6.4905 -8.2147 -0.2066 O 0 0 0 0 0 0 0 0 0 -1.4213 -0.5519 0.0127 C 0 0 0 0 0 0 0 0 0 -1.2860 -1.8823 0.8014 C 0 0 0 0 0 0 0 0 0 -2.6895 -2.3306 1.1654 C 0 0 0 0 0 0 0 0 0 -3.4339 -2.6308 -0.1448 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -2.0255 -0.8922 -1.3362 C 0 0 0 0 0 0 0 0 0 -0.3969 -1.4580 1.9758 C 0 0 0 0 0 0 0 0 0 -3.4442 -1.4232 -1.0774 C 0 0 0 0 0 0 0 0 0 -4.8772 -3.0300 0.1804 C 0 0 0 0 0 0 0 0 0 0.6569 -0.5390 1.2999 C 0 0 0 0 0 0 0 0 0 -2.6261 -3.6016 2.0154 C 0 0 0 0 0 0 0 0 0 -2.3410 0.4086 0.7693 C 0 0 0 0 0 0 0 0 0 -4.8773 -4.1654 1.1608 C 0 0 0 0 0 0 0 0 0 -4.0431 -4.0155 2.4218 C 0 0 0 0 0 0 0 0 0 -5.6285 -3.3518 -1.1000 C 0 0 0 0 0 0 0 0 0 -6.8647 -4.2000 -0.8016 C 0 0 0 0 0 0 0 0 0 0.7294 -0.4970 -1.1790 C 0 0 0 0 0 0 0 0 0 -5.5485 -5.2678 0.9954 C 0 0 0 0 0 0 0 0 0 -6.4030 -5.5354 -0.2102 C 0 0 0 0 0 0 0 0 0 1.1356 2.1347 0.0027 C 0 0 0 0 0 0 0 0 0 1.3095 -0.8901 -2.1210 C 0 0 0 0 0 0 0 0 0 1.1151 3.6415 0.0110 C 0 0 0 0 0 0 0 0 0 -7.5045 -7.6610 0.1471 C 0 0 0 0 0 0 0 0 0 -8.7061 -8.4756 0.5516 C 0 0 0 0 0 0 0 0 0 -0.7927 -2.6388 0.1911 H 0 0 0 0 0 0 0 0 0 -3.2017 -1.5346 1.7058 H 0 0 0 0 0 0 0 0 0 -2.9507 -3.4684 -0.6480 H 0 0 0 0 0 0 0 0 0 -2.0714 0.0015 -1.9585 H 0 0 0 0 0 0 0 0 0 -1.4265 -1.6582 -1.8287 H 0 0 0 0 0 0 0 0 0 -0.9741 -0.9036 2.7158 H 0 0 0 0 0 0 0 0 0 0.0823 -2.3254 2.4298 H 0 0 0 0 0 0 0 0 0 -3.8946 -1.7115 -2.0272 H 0 0 0 0 0 0 0 0 0 -4.0434 -0.6317 -0.6273 H 0 0 0 0 0 0 0 0 0 -5.3688 -2.1766 0.6473 H 0 0 0 0 0 0 0 0 0 1.5526 -1.1115 1.0585 H 0 0 0 0 0 0 0 0 0 0.9091 0.2901 1.9609 H 0 0 0 0 0 0 0 0 0 -2.1653 -4.4026 1.4374 H 0 0 0 0 0 0 0 0 0 -2.0326 -3.4113 2.9097 H 0 0 0 0 0 0 0 0 0 -1.9205 0.6146 1.7536 H 0 0 0 0 0 0 0 0 0 -2.4320 1.3402 0.2109 H 0 0 0 0 0 0 0 0 0 -3.3258 -0.0448 0.8826 H 0 0 0 0 0 0 0 0 0 -4.0095 -4.9655 2.9551 H 0 0 0 0 0 0 0 0 0 -4.4800 -3.2494 3.0623 H 0 0 0 0 0 0 0 0 0 -5.9375 -2.4224 -1.5783 H 0 0 0 0 0 0 0 0 0 -4.9707 -3.9004 -1.7741 H 0 0 0 0 0 0 0 0 0 -7.5014 -3.6815 -0.0847 H 0 0 0 0 0 0 0 0 0 -7.4186 -4.3786 -1.7233 H 0 0 0 0 0 0 0 0 0 -5.4881 -6.0265 1.7616 H 0 0 0 0 0 0 0 0 0 -5.8248 -6.0833 -0.9543 H 0 0 0 0 0 0 0 0 0 1.8283 -1.2417 -2.9634 H 0 0 0 0 0 0 0 0 0 0.6050 3.9930 0.9078 H 0 0 0 0 0 0 0 0 0 2.1377 4.0188 0.0032 H 0 0 0 0 0 0 0 0 0 0.5880 4.0026 -0.8721 H 0 0 0 0 0 0 0 0 0 -9.5186 -7.8074 0.8372 H 0 0 0 0 0 0 0 0 0 -9.0235 -9.0959 -0.2866 H 0 0 0 0 0 0 0 0 0 -8.4454 -9.1125 1.3969 H 0 0 0 0 0 0 0 0 0 9 1 1 0 2 0 0 1 24 1 0 2 0 0 23 2 1 0 2 0 0 2 27 1 0 2 0 0 3 24 2 0 2 0 0 4 27 2 0 2 0 0 5 6 1 0 2 0 0 5 9 1 0 2 0 0 5 10 1 0 2 0 0 5 16 1 0 2 0 0 6 7 1 0 2 0 0 6 11 1 0 2 0 0 6 29 1 0 2 0 0 7 8 1 0 2 0 0 7 15 1 0 2 0 0 7 30 1 0 2 0 0 8 12 1 0 2 0 0 8 13 1 0 2 0 0 8 31 1 0 2 0 0 9 14 1 0 2 0 0 9 21 1 0 2 0 0 10 12 1 0 2 0 0 10 32 1 0 2 0 0 10 33 1 0 2 0 0 11 14 1 0 2 0 0 11 34 1 0 2 0 0 11 35 1 0 2 0 0 12 36 1 0 2 0 0 12 37 1 0 2 0 0 13 17 1 0 2 0 0 13 19 1 0 2 0 0 13 38 1 0 2 0 0 14 39 1 0 2 0 0 14 40 1 0 2 0 0 15 18 1 0 2 0 0 15 41 1 0 2 0 0 15 42 1 0 2 0 0 16 43 1 0 2 0 0 16 44 1 0 2 0 0 16 45 1 0 2 0 0 17 18 1 0 2 0 0 17 22 2 0 2 0 0 18 46 1 0 2 0 0 18 47 1 0 2 0 0 19 20 1 0 2 0 0 19 48 1 0 2 0 0 19 49 1 0 2 0 0 20 23 1 0 2 0 0 20 50 1 0 2 0 0 20 51 1 0 2 0 0 21 25 3 0 2 0 0 22 23 1 0 2 0 0 22 52 1 0 2 0 0 23 53 1 0 2 0 0 24 26 1 0 2 0 0 25 54 1 0 2 0 0 26 55 1 0 2 0 0 26 56 1 0 2 0 0 26 57 1 0 2 0 0 27 28 1 0 2 0 0 28 58 1 0 2 0 0 28 59 1 0 2 0 0 28 60 1 0 2 0 0 M END > ETHYNODIOL DIACETATE > 354 $$$$ edesign 50 52 0 0 0 0 0 0 0 0999 V2000 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 -0.2586 4.9424 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5670 -0.9720 6.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1744 1.1743 5.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6984 -0.6305 3.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1622 -0.6276 7.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5764 1.6370 6.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0426 0.8770 7.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0416 -0.1236 2.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 -0.5109 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4117 -0.5257 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7074 -0.4901 -1.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4247 0.2109 -0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6665 0.2629 -2.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6947 -1.7434 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 -1.6861 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7215 -0.2675 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3134 -0.1829 -3.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9916 -2.2219 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0472 -2.1319 -2.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0054 -1.4828 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0018 -1.3815 -3.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5067 -2.0460 5.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6132 -0.6773 6.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2412 1.3559 5.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1844 1.7318 4.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6914 -0.1825 3.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7909 -1.7154 3.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 -0.8993 7.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2878 -1.1776 8.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4228 2.7067 6.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6408 1.4337 6.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6277 1.1421 8.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0032 1.1372 7.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0345 -0.5716 2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1341 0.9613 2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -0.0630 1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8346 -1.5958 1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9045 1.7168 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2029 1.1604 -1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1286 1.1993 -2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9025 -2.3212 1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4362 -2.2720 -0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5130 0.3084 -1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2808 0.4050 -4.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 -3.1735 1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5888 -3.0661 -2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0187 -1.8565 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 -1.7300 -4.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 7 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 9 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 16 20 2 0 0 0 0 16 43 1 0 0 0 0 17 21 2 0 0 0 0 17 44 1 0 0 0 0 18 22 2 0 0 0 0 18 45 1 0 0 0 0 19 23 2 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 M END > DIPHENIDOL > DISCONTINUED > 355 $$$$ edesign 50 53 0 0 0 0 0 0 0 0999 V2000 -2.4345 7.6215 7.8907 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3539 0.9436 -2.5941 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0141 5.8821 2.3557 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0099 1.4957 0.0158 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4448 -0.2676 -2.8553 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1034 -0.5757 -4.2700 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 0.0294 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3765 -0.4122 -1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4345 1.8385 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6980 0.2288 -1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5637 1.8804 1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1660 1.2400 -1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2923 3.3639 1.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0231 -1.2349 -3.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8898 3.7646 2.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6943 0.1097 -3.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0766 -1.4314 -4.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8493 -1.9576 -3.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6224 5.2258 3.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 -2.3505 -5.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7264 -2.8693 -4.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7724 -3.0685 -5.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 5.8558 4.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8526 7.2124 4.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8065 5.1027 5.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3021 7.7965 5.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2504 5.6991 6.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9972 7.0429 6.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5911 -0.4114 0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0932 -0.2928 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4827 -1.4968 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 -0.1044 -2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5441 2.9227 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8627 1.4567 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6394 1.7046 1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1070 1.2848 2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1190 1.6615 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7833 3.5398 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 3.9595 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9654 3.5888 2.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4331 3.1690 3.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9657 -0.4871 -4.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0329 -1.8085 -3.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7571 -2.5048 -6.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1882 -3.4325 -5.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6698 -3.7847 -6.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3109 7.8001 3.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0042 4.0564 5.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1125 8.8434 6.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7963 5.1190 7.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 16 2 0 0 0 0 3 19 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 M END > DROPERIDOL > 356 $$$$ edesign 53 55 0 0 0 0 0 0 0 0999 V2000 3.9766 -1.6761 3.9421 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1551 1.3744 -0.1976 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6244 -0.4214 2.7095 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1603 -0.0383 1.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -0.5901 1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1207 1.4890 1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2288 -0.0905 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5279 1.8801 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3435 1.7794 -1.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6818 3.2715 -1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9821 0.0845 3.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6699 -1.2611 2.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1933 3.6869 -2.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4579 -1.6843 1.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5188 -0.1403 5.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8099 0.8172 3.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6551 -2.5298 2.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5456 3.6199 -3.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3108 4.1404 -3.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8827 0.3608 6.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.3155 4.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 1.0851 6.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0148 4.0010 -4.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 4.5215 -5.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1317 4.4495 -5.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8380 -0.4428 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7812 -1.6796 1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0895 -0.2457 1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5016 1.8961 2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1322 1.8865 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7642 -0.5023 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 -0.4149 -0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1343 1.4517 -0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5223 2.9660 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4230 1.5897 -2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2389 1.2067 -1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4483 3.4612 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2136 3.8442 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8206 -2.2723 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8124 -0.8001 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4323 -0.7065 5.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3924 0.9974 2.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2925 -1.9418 2.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3006 -3.4140 2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2250 -2.8359 1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2355 3.2695 -2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7451 4.1973 -3.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 0.1864 7.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7329 1.8857 4.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2166 1.4753 6.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0712 3.9480 -4.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0906 4.8762 -5.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 4.7469 -6.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 20 1 0 0 0 0 15 41 1 0 0 0 0 16 21 2 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 23 1 0 0 0 0 18 46 1 0 0 0 0 19 24 2 0 0 0 0 19 47 1 0 0 0 0 20 22 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 M END > FENTANYL > 357 $$$$ edesign 41 43 0 0 0 0 0 0 0 0999 V2000 3.1422 -7.0339 5.0833 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0108 1.3586 -0.0251 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0326 -5.6289 -1.0901 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5047 -2.6118 -1.6067 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4356 -2.9390 -2.3105 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2113 -4.1347 -0.0173 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1915 -3.1270 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1481 -2.0960 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 -2.7812 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5729 -4.3160 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6801 -2.8931 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 -0.7005 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2665 -2.0607 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 -5.6532 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7033 -5.1245 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0236 -0.0010 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2368 -0.6831 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3052 -5.5959 1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1975 -2.8164 -1.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3318 -6.5427 1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 -5.0924 2.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 -6.9786 2.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 -5.5362 3.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4346 -6.4797 3.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3748 1.7844 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1694 -3.7155 0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8932 -1.9571 0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1086 -0.1705 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2132 -2.5804 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4206 -5.9746 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2323 -5.5656 -0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6531 -6.3865 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -0.1277 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6872 -6.9329 0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0639 -4.3568 2.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6838 -7.7107 2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0732 -5.1475 4.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8883 1.4027 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8610 1.4017 -0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4153 2.8737 -0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8367 -2.5626 -2.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 16 1 0 0 0 0 2 25 1 0 0 0 0 3 15 2 0 0 0 0 4 19 1 0 0 0 0 4 41 1 0 0 0 0 5 19 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 19 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 16 2 0 0 0 0 12 28 1 0 0 0 0 13 17 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 21 35 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > INDOMETHACIN > 358 $$$$ edesign 14 15 0 0 0 0 0 0 0 0999 V2000 4.3331 -0.0599 -0.0396 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3974 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8566 3.0298 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0077 2.1530 -0.0239 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1065 0.6820 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2805 1.8379 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2773 -0.4260 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5603 0.8855 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1700 3.1650 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6010 -1.4563 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8092 1.9570 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7803 -0.5774 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5791 4.1645 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 8 11 1 0 0 0 0 10 14 1 0 0 0 0 M END > ALLOPURINOL > 359 $$$$ edesign 31 31 0 0 0 0 0 0 0 0999 V2000 -2.7650 -3.0366 0.3586 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8282 0.0778 0.2614 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1882 1.3018 -0.2368 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0411 -4.9370 -1.0943 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3462 3.8793 -0.7644 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1684 3.8777 -0.3890 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0922 -2.8249 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1396 -4.9969 1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0567 -4.2989 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3630 -4.2128 2.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3018 -2.1460 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0840 -2.1015 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1574 -0.0544 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3292 -0.7675 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0470 -0.7264 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9820 -3.7228 3.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 -6.3218 1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 1.7378 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1853 3.2432 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0036 -3.3565 2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 -4.8511 3.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0204 -2.6215 -0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9554 -0.1679 -0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6226 -4.5791 3.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 -3.0846 2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8204 -3.1557 3.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0781 -6.8346 2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -6.8838 0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7991 1.3906 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4969 1.3288 -1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3686 4.8453 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 14 1 0 0 0 0 3 13 1 0 0 0 0 3 18 1 0 0 0 0 4 9 2 0 0 0 0 5 19 1 0 0 0 0 5 31 1 0 0 0 0 6 19 2 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 17 2 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > ETHACRYNIC ACID > 360 $$$$ edesign 21 23 0 0 0 0 0 0 0 0999 V2000 -0.0222 1.7825 0.0118 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2206 -1.9407 -0.0396 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1655 -2.7067 -0.0224 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 0.8128 -0.0142 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3022 -3.3210 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9776 -3.7925 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8909 -1.6137 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3544 -0.2381 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3572 -4.2213 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7382 -5.1700 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1030 -5.5772 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7982 -6.0480 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 2.0357 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9660 -1.3200 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3755 -3.8616 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 -5.5439 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9255 -6.2770 -0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 -7.1119 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8194 -0.7052 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2408 2.9677 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 M END > THIABENDAZOLE > DISCONTINUED > 361 $$$$ edesign 31 31 0 0 0 0 0 0 0 0999 V2000 5.0617 4.1256 -0.5211 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1478 1.4795 -0.0483 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 -1.9169 0.7935 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2404 -0.0308 0.3061 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1112 0.1174 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9277 -0.5448 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8980 0.0649 1.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1950 -0.6152 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0599 2.0934 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4555 -2.6228 0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7218 2.1111 -1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6296 2.7079 0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9492 2.7355 -1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8572 3.3313 0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1782 -4.0812 1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5186 3.3426 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9207 -0.0968 -0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 -1.6121 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4261 -0.3971 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3752 0.6443 2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9871 -0.9704 1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 0.4834 1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0372 -2.1511 1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0161 -2.5854 0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 1.6367 -2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1136 2.6993 1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 2.7494 -2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3010 3.8099 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1230 -4.6110 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5965 -4.5529 0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6177 -4.1185 2.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 16 2 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > CLOFIBRATE > DISCONTINUED > 362 $$$$ edesign 46 49 0 0 0 0 0 0 0 0 0 -0.0177 1.4517 0.0100 O 0 0 0 0 0 0 0 0 0 1.4013 2.9961 0.7708 O 0 0 0 0 0 0 0 0 0 -1.2359 -6.9548 -4.1309 O 0 0 0 0 0 0 0 0 0 0.9676 -2.0050 -1.1399 C 0 0 0 0 0 0 0 0 0 -0.4414 -2.5685 -1.3434 C 0 0 0 0 0 0 0 0 0 0.9056 -0.4769 -1.1404 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -0.3869 -4.0989 -1.3016 C 0 0 0 0 0 0 0 0 0 -1.3640 -2.0747 -0.2269 C 0 0 0 0 0 0 0 0 0 -1.4101 -0.5453 -0.2246 C 0 0 0 0 0 0 0 0 0 1.8833 -2.4670 -2.2759 C 0 0 0 0 0 0 0 0 0 2.3063 0.1088 -0.9531 C 0 0 0 0 0 0 0 0 0 0.6268 -4.5906 -2.2916 C 0 0 0 0 0 0 0 0 0 2.0201 -3.9922 -2.2401 C 0 0 0 0 0 0 0 0 0 0.5499 -0.5170 1.3353 C 0 0 0 0 0 0 0 0 0 0.0851 -4.5103 0.0944 C 0 0 0 0 0 0 0 0 0 -1.7466 -4.6785 -1.4938 C 0 0 0 0 0 0 0 0 0 2.2141 1.6396 -0.9997 C 0 0 0 0 0 0 0 0 0 1.1743 2.0920 0.0021 C 0 0 0 0 0 0 0 0 0 0.3562 -5.5084 -3.2094 C 0 0 0 0 0 0 0 0 0 -2.0412 -5.5912 -2.4061 C 0 0 0 0 0 0 0 0 0 -0.9925 -6.0867 -3.3137 C 0 0 0 0 0 0 0 0 0 1.3644 -2.3528 -0.1861 H 0 0 0 0 0 0 0 0 0 -0.8275 -2.2439 -2.3097 H 0 0 0 0 0 0 0 0 0 0.4981 -0.1316 -2.0906 H 0 0 0 0 0 0 0 0 0 -2.3683 -2.4667 -0.3876 H 0 0 0 0 0 0 0 0 0 -0.9894 -2.4269 0.7342 H 0 0 0 0 0 0 0 0 0 -2.0652 -0.2015 0.5758 H 0 0 0 0 0 0 0 0 0 -1.7870 -0.1904 -1.1838 H 0 0 0 0 0 0 0 0 0 1.4567 -2.1634 -3.2319 H 0 0 0 0 0 0 0 0 0 2.8665 -2.0117 -2.1572 H 0 0 0 0 0 0 0 0 0 2.7068 -0.2037 0.0113 H 0 0 0 0 0 0 0 0 0 2.9588 -0.2423 -1.7525 H 0 0 0 0 0 0 0 0 0 2.5981 -4.3304 -3.1001 H 0 0 0 0 0 0 0 0 0 2.5175 -4.2959 -1.3190 H 0 0 0 0 0 0 0 0 0 -0.0867 -0.1678 2.1482 H 0 0 0 0 0 0 0 0 0 0.5639 -1.6069 1.3272 H 0 0 0 0 0 0 0 0 0 1.5630 -0.1418 1.4803 H 0 0 0 0 0 0 0 0 0 -0.6162 -4.1358 0.8401 H 0 0 0 0 0 0 0 0 0 0.1342 -5.5975 0.1556 H 0 0 0 0 0 0 0 0 0 1.0735 -4.0908 0.2821 H 0 0 0 0 0 0 0 0 0 -2.5406 -4.3325 -0.8486 H 0 0 0 0 0 0 0 0 0 3.1813 2.0723 -0.7439 H 0 0 0 0 0 0 0 0 0 1.9212 1.9581 -2.0001 H 0 0 0 0 0 0 0 0 0 1.1323 -5.8339 -3.8863 H 0 0 0 0 0 0 0 0 0 -3.0488 -5.9719 -2.4848 H 0 0 0 0 0 0 0 0 0 1 7 1 0 2 0 0 1 19 1 0 2 0 0 2 19 2 0 2 0 0 3 22 2 0 2 0 0 4 5 1 0 2 0 0 4 6 1 0 2 0 0 4 11 1 0 2 0 0 4 23 1 0 2 0 0 5 8 1 0 2 0 0 5 9 1 0 2 0 0 5 24 1 0 2 0 0 6 7 1 0 2 0 0 6 12 1 0 2 0 0 6 25 1 0 2 0 0 7 10 1 0 2 0 0 7 15 1 0 2 0 0 8 13 1 0 2 0 0 8 16 1 0 2 0 0 8 17 1 0 2 0 0 9 10 1 0 2 0 0 9 26 1 0 2 0 0 9 27 1 0 2 0 0 10 28 1 0 2 0 0 10 29 1 0 2 0 0 11 14 1 0 2 0 0 11 30 1 0 2 0 0 11 31 1 0 2 0 0 12 18 1 0 2 0 0 12 32 1 0 2 0 0 12 33 1 0 2 0 0 13 14 1 0 2 0 0 13 20 2 0 2 0 0 14 34 1 0 2 0 0 14 35 1 0 2 0 0 15 36 1 0 2 0 0 15 37 1 0 2 0 0 15 38 1 0 2 0 0 16 39 1 0 2 0 0 16 40 1 0 2 0 0 16 41 1 0 2 0 0 17 21 2 0 2 0 0 17 42 1 0 2 0 0 18 19 1 0 2 0 0 18 43 1 0 2 0 0 18 44 1 0 2 0 0 20 22 1 0 2 0 0 20 45 1 0 2 0 0 21 22 1 0 2 0 0 21 46 1 0 2 0 0 M END > TESTOLACTONE > DISCONTINUED > 363 $$$$ edesign 57 59 0 0 0 0 0 0 0 0999 -2.7909 4.4153 -1.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6192 3.3581 -1.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3302 4.2506 -1.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3490 5.7342 -1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0773 3.5552 -1.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9587 1.7730 -2.0085 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7991 3.9455 -2.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4790 4.4056 -0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9406 2.1008 -3.0985 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4056 3.9422 -2.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 3.7929 -3.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8816 4.2513 -0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7471 3.7909 -2.1928 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9733 3.4812 -3.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4729 3.2973 -3.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0062 5.8984 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6517 4.5785 -2.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8968 2.7167 -0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2156 6.8208 -2.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2622 1.7714 -3.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1526 2.4980 -1.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7614 0.4646 -3.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0624 3.7271 -1.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0189 4.7564 -2.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2623 2.9076 -0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7383 8.0479 -1.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5244 7.1308 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8225 3.9257 -1.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3937 8.2026 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4542 3.8289 -3.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8857 4.6464 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9741 3.5565 -4.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5405 4.3670 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4485 2.5609 -3.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 4.2962 -4.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0100 4.1718 -3.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6571 3.1794 -4.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1091 5.0625 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0258 5.2277 -3.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4611 1.9216 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7039 6.7013 -2.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1869 1.6553 -4.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9624 2.5740 -3.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1934 2.7376 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6208 1.6776 -1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0943 -0.3498 -3.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7676 0.2522 -3.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7778 0.5603 -1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3547 3.9222 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9528 3.5440 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5279 4.5907 -2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4639 5.5463 -3.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8964 2.2609 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6355 8.8896 -2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0335 7.2591 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8928 4.0701 -1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8009 9.1654 -0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 16 1 0 0 0 0 4 19 2 0 0 0 0 5 17 1 0 0 0 0 5 18 2 0 0 0 0 7 11 2 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 27 2 0 0 0 0 16 38 1 0 0 0 0 17 24 2 0 0 0 0 17 39 1 0 0 0 0 18 25 1 0 0 0 0 18 40 1 0 0 0 0 19 26 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 28 1 0 0 0 0 24 52 1 0 0 0 0 25 28 2 0 0 0 0 25 53 1 0 0 0 0 26 29 2 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > CLOMIPHENE > 364 $$$$ edesign 48 50 0 0 0 0 0 0 0 0 0 -0.1239 1.2788 -0.8554 O 0 0 0 0 0 0 0 0 0 -1.6194 -4.8995 1.5512 N 0 0 0 0 0 0 0 0 0 -0.1555 -2.4815 2.2255 C 0 0 0 0 0 0 0 0 0 0.5033 -3.8649 2.2904 C 0 0 0 0 0 0 0 0 0 -0.1972 -4.7716 1.2810 C 0 0 0 0 0 0 0 0 0 -1.6480 -2.6655 2.5609 C 0 0 0 0 0 0 0 0 0 0.1007 -4.3102 -0.1331 C 0 0 0 0 0 0 0 0 0 -0.0822 -1.9658 0.8063 C 0 0 0 0 0 0 0 0 0 -2.2506 -3.5802 1.4891 C 0 0 0 0 0 0 0 0 0 0.0235 -2.8137 -0.2723 C 0 0 0 0 0 0 0 0 0 0.5094 -1.5150 3.2077 C 0 0 0 0 0 0 0 0 0 1.9873 -3.7476 1.9369 C 0 0 0 0 0 0 0 0 0 -2.1882 -5.6917 0.4527 C 0 0 0 0 0 0 0 0 0 -0.1281 -0.5938 0.6121 C 0 0 0 0 0 0 0 0 0 0.0658 -2.2835 -1.5576 C 0 0 0 0 0 0 0 0 0 -0.0794 -0.0665 -0.6677 C 0 0 0 0 0 0 0 0 0 0.0146 -0.9210 -1.7569 C 0 0 0 0 0 0 0 0 0 -3.5515 -6.1960 0.8505 C 0 0 0 0 0 0 0 0 0 -3.8306 -7.4725 0.7572 C 0 0 0 0 0 0 0 0 0 -2.7663 -8.4467 0.3224 C 0 0 0 0 0 0 0 0 0 -5.2161 -7.9667 1.0846 C 0 0 0 0 0 0 0 0 0 0.3947 -4.2777 3.2934 H 0 0 0 0 0 0 0 0 0 0.2406 -5.7644 1.3845 H 0 0 0 0 0 0 0 0 0 -1.7527 -3.1268 3.5430 H 0 0 0 0 0 0 0 0 0 -2.1520 -1.6991 2.5492 H 0 0 0 0 0 0 0 0 0 1.1025 -4.6397 -0.4088 H 0 0 0 0 0 0 0 0 0 -0.6191 -4.7661 -0.8128 H 0 0 0 0 0 0 0 0 0 -2.0826 -3.1441 0.5044 H 0 0 0 0 0 0 0 0 0 -3.3221 -3.6827 1.6609 H 0 0 0 0 0 0 0 0 0 1.5654 -1.4126 2.9581 H 0 0 0 0 0 0 0 0 0 0.0247 -0.5408 3.1431 H 0 0 0 0 0 0 0 0 0 0.4116 -1.9029 4.2216 H 0 0 0 0 0 0 0 0 0 2.4780 -3.0806 2.6456 H 0 0 0 0 0 0 0 0 0 2.4510 -4.7329 1.9843 H 0 0 0 0 0 0 0 0 0 2.0900 -3.3459 0.9288 H 0 0 0 0 0 0 0 0 0 -2.2768 -5.0682 -0.4370 H 0 0 0 0 0 0 0 0 0 -1.5357 -6.5384 0.2395 H 0 0 0 0 0 0 0 0 0 -0.2025 0.0671 1.4631 H 0 0 0 0 0 0 0 0 0 0.1403 -2.9460 -2.4073 H 0 0 0 0 0 0 0 0 0 0.0479 -0.5190 -2.7588 H 0 0 0 0 0 0 0 0 0 -4.2984 -5.5050 1.2126 H 0 0 0 0 0 0 0 0 0 0.7905 1.5930 -0.8434 H 0 0 0 0 0 0 0 0 0 -1.8582 -7.9016 0.0647 H 0 0 0 0 0 0 0 0 0 -2.5549 -9.1408 1.1358 H 0 0 0 0 0 0 0 0 0 -3.1158 -9.0023 -0.5478 H 0 0 0 0 0 0 0 0 0 -5.8428 -7.1242 1.3770 H 0 0 0 0 0 0 0 0 0 -5.6454 -8.4519 0.2079 H 0 0 0 0 0 0 0 0 0 -5.1623 -8.6817 1.9056 H 0 0 0 0 0 0 0 0 0 1 16 1 0 2 0 0 1 42 1 0 2 0 0 2 5 1 0 2 0 0 2 9 1 0 2 0 0 2 13 1 0 2 0 0 3 4 1 0 2 0 0 3 6 1 0 2 0 0 3 8 1 0 2 0 0 3 11 1 0 2 0 0 5 4 1 0 2 0 0 4 12 1 0 2 0 0 4 22 1 0 2 0 0 5 7 1 0 2 0 0 5 23 1 0 2 0 0 6 9 1 0 2 0 0 6 24 1 0 2 0 0 6 25 1 0 2 0 0 7 10 1 0 2 0 0 7 26 1 0 2 0 0 7 27 1 0 2 0 0 8 10 2 0 2 0 0 8 14 1 0 2 0 0 9 28 1 0 2 0 0 9 29 1 0 2 0 0 10 15 1 0 2 0 0 11 30 1 0 2 0 0 11 31 1 0 2 0 0 11 32 1 0 2 0 0 12 33 1 0 2 0 0 12 34 1 0 2 0 0 12 35 1 0 2 0 0 13 18 1 0 2 0 0 13 36 1 0 2 0 0 13 37 1 0 2 0 0 14 16 2 0 2 0 0 14 38 1 0 2 0 0 15 17 2 0 2 0 0 15 39 1 0 2 0 0 16 17 1 0 2 0 0 17 40 1 0 2 0 0 18 19 2 0 2 0 0 18 41 1 0 2 0 0 19 20 1 0 2 0 0 19 21 1 0 2 0 0 20 43 1 0 2 0 0 20 44 1 0 2 0 0 20 45 1 0 2 0 0 21 46 1 0 2 0 0 21 47 1 0 2 0 0 21 48 1 0 2 0 0 M END > PENTAZOCINE > 365 $$$$ edesign 26 25 0 0 0 0 0 0 0 0999 0.4430 1.0851 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2391 -0.4074 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1941 -1.1475 0.1645 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 -0.9146 0.1504 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1998 -2.3526 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6980 -2.6622 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2773 -2.1858 -1.1779 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5326 -2.7610 -2.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6845 -2.5997 -1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1941 -0.7201 -1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5103 1.3057 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0086 1.5397 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0253 1.4895 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7315 -2.7570 -0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7483 -2.8071 0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8479 -3.7385 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1856 -2.1601 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5943 -3.8485 -2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9624 -2.4075 -3.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4885 -2.4539 -2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2371 -2.1728 -0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1143 -2.2461 -2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7462 -3.6872 -1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1558 -0.4202 -1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7948 -0.3530 -2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 -0.2998 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M CHG 1 7 1 M END > ACETYLCHOLINE > 366 $$$$ edesign 32 32 0 0 0 0 0 0 0 0999 V2000 -2.6424 6.1138 0.0478 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.3222 1.1273 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.2356 1.5257 0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -1.6464 1.1564 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 1.4654 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1268 0.2365 1.1769 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 2.1912 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8489 -0.4892 1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1069 1.7060 1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1872 2.1355 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2961 -0.4336 1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1920 3.6425 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5987 0.3242 1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6361 4.1478 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7648 -0.6663 1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0148 -0.3843 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4399 -0.3589 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 1.9927 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 3.2607 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0349 -1.5588 1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3215 -0.2907 2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 2.0608 2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1237 2.0862 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6751 4.0026 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6836 4.0123 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6461 0.9555 0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6628 0.9465 2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1445 3.7780 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1530 3.7877 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7007 -1.2886 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7174 -1.2976 2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > PIPOBROMAN > DISCONTINUED > 367 $$$$ edesign 87 86 0 0 0 0 0 0 0 0999 -0.0162 1.3436 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6327 -3.2104 6.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1818 12.9581 -1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0354 -2.6002 4.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3874 4.3228 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8224 -3.8029 7.2202 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5884 12.3390 0.0956 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0699 -2.6223 7.8958 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 1.9642 0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0215 12.3199 -2.0492 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3314 2.0792 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0017 -3.2788 5.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4294 3.7022 0.0384 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5982 -3.1884 3.3809 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4057 5.6704 0.0443 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8457 -2.0078 4.0566 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6664 -2.5319 5.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0722 3.5871 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2144 -0.7287 0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7756 13.0841 1.2851 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4795 -4.4896 6.1705 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5552 -6.4220 14.1281 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9266 14.4433 -1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4358 -3.7365 8.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8365 10.8952 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2806 -0.7192 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2323 -2.0742 2.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6843 6.3856 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2564 -5.5059 13.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5012 10.1483 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7055 -4.6906 9.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9212 -0.6498 1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4251 7.8935 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8970 -1.3273 2.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6158 -5.5753 11.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3461 -4.6212 10.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7604 8.6404 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2564 -1.3967 1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9035 1.8130 -0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8951 1.8033 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6665 -2.8181 4.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8316 -4.3210 5.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5723 6.1668 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3955 -1.5373 4.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8365 -1.4896 5.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0016 -2.9926 6.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5085 3.8630 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 3.8533 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9282 -0.0764 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5609 14.0034 1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9136 -4.4145 5.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7348 -7.3567 13.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0091 -6.3432 15.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1455 14.6744 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6076 14.7617 -2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8421 14.9680 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4846 -4.0253 8.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3638 -2.7185 8.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4002 10.6193 0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4087 10.6289 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1105 -1.7615 -0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 -0.2585 -0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8971 -1.6135 1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0622 -3.1165 2.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2564 6.1194 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2480 6.1097 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1844 -4.4879 13.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3052 -5.7947 13.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9375 10.4242 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9291 10.4145 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6567 -4.4018 9.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7775 -5.7086 9.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0913 0.3924 1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2563 -1.1106 2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8530 8.1597 0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8614 8.1694 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2322 -1.7880 3.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0671 -0.2851 3.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6878 -6.5933 11.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5670 -5.2865 11.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3949 -4.9100 10.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2741 -3.6032 11.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3241 8.3645 0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3325 8.3741 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0863 -2.4390 1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9213 -0.9360 0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 2 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 6 1 0 0 0 0 2 9 2 0 0 0 0 3 8 1 0 0 0 0 3 11 2 0 0 0 0 3 24 1 0 0 0 0 4 17 1 0 0 0 0 4 15 2 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 14 2 0 0 0 0 5 16 1 0 0 0 0 6 22 1 0 0 0 0 6 25 1 0 0 0 0 7 20 1 0 0 0 0 7 27 1 0 0 0 0 8 26 1 0 0 0 0 8 21 1 0 0 0 0 12 19 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 18 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 16 29 1 0 0 0 0 16 44 1 0 0 0 0 17 28 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 30 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 32 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 31 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 33 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 35 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 34 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 36 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 38 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 37 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 39 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 38 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 39 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 36 37 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 39 86 1 0 0 0 0 39 87 1 0 0 0 0 M END > DEFEROXAMINE > 368 $$$$ edesign 32 33 0 0 0 0 0 0 0 0999 V2000 -0.7793 4.4092 0.4998 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0504 1.4118 -0.0096 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4341 4.5871 6.4948 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 -0.0043 0.0389 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 2.3175 -0.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0576 -1.0295 4.3015 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1749 0.5493 5.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0793 2.9968 4.8352 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0079 1.7456 -1.3188 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 2.6226 3.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 1.8730 1.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0506 1.2722 3.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3364 0.9087 2.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3061 4.4154 5.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9776 3.5803 2.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2723 3.2053 1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0950 4.5497 6.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4652 0.2461 4.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5775 4.6529 7.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6686 4.7586 8.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7876 4.7137 7.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0874 -0.1274 2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3471 4.9215 5.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8632 4.8676 4.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4247 2.3190 5.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2243 4.6193 2.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5296 4.6541 7.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8904 2.1268 -1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6862 1.5598 -2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6140 4.8563 9.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7988 4.7700 8.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3299 -1.7035 4.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 6 18 1 0 0 0 0 6 32 1 0 0 0 0 7 18 2 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 25 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 21 2 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 M END > FUROSEMIDE > 369 $$$$ edesign 9 8 0 0 0 0 0 0 0 0999 V2000 -0.0171 1.4118 0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2169 -0.1002 0.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1375 -2.0414 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1558 -0.6938 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 -0.4776 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9709 -2.5378 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2910 -2.5149 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9047 1.7038 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 M END > HYDROXYUREA > 370 $$$$ edesign 38 37 0 0 0 0 0 0 0 0999 -0.0674 1.4522 -0.0991 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7030 3.9540 -0.2880 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8275 5.7404 0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8995 -0.2919 0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4956 5.6208 -2.5195 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -0.3494 -2.0896 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0060 -0.0113 0.0041 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6372 5.4214 -0.2692 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3205 3.4681 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3152 1.9381 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0688 -0.6189 -1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 5.9385 -1.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9632 5.9848 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2344 -0.5341 0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1612 5.5698 1.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 -0.0325 2.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5127 1.6588 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0366 3.6904 -1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2927 5.9633 -3.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0716 -0.7484 -2.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8774 3.8245 0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7413 3.8411 -1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8944 1.5651 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7583 1.5818 -1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2125 -1.6967 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9014 -0.1797 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2421 7.0195 -1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4812 5.4683 -2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7827 5.5942 -0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9472 7.0725 0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1305 -0.1740 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2268 -1.6241 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3416 5.9604 2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1771 4.4821 1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1058 5.9712 2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1502 -0.3359 2.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3749 -0.4592 2.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1520 1.0548 2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 9 1 0 0 0 0 2 8 1 0 0 0 0 2 18 1 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 5 12 1 0 0 0 0 5 19 1 0 0 0 0 6 11 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 M END > ETHAMBUTOL > 371 $$$$ edesign 26 28 0 0 0 0 0 0 0 0 0 -0.0211 1.7077 0.0114 S 0 0 0 0 0 0 0 0 0 -0.0113 -1.4086 -3.5727 O 0 5 0 0 0 0 0 0 0 -0.0368 0.7857 -2.9497 O 0 0 0 0 0 0 0 0 0 0.0239 -0.8514 1.0911 N 0 0 0 0 0 0 0 0 0 1.6196 4.6008 0.0107 N 0 0 0 0 0 0 0 0 0 0.0243 -2.1284 -0.7069 N 0 0 0 0 0 0 0 0 0 2.5955 1.0396 -0.0171 N 0 0 0 0 0 0 0 0 0 3.7829 4.8992 -0.0091 N 0 0 0 0 0 0 0 0 0 -0.0158 -0.4912 -2.6277 N 0 3 0 0 0 0 0 0 0 4.3895 2.4989 -0.0267 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 2.1901 3.3541 -0.0013 C 0 0 0 0 0 0 0 0 0 1.7097 2.0373 -0.0033 C 0 0 0 0 0 0 0 0 0 0.0031 -0.9023 -1.1787 C 0 0 0 0 0 0 0 0 0 0.0366 -2.1123 0.6194 C 0 0 0 0 0 0 0 0 0 3.5873 3.5611 -0.0140 C 0 0 0 0 0 0 0 0 0 0.0372 -0.4524 2.5006 C 0 0 0 0 0 0 0 0 0 2.6311 5.5097 0.0054 C 0 0 0 0 0 0 0 0 0 3.8903 1.2788 -0.0286 C 0 0 0 0 0 0 0 0 0 0.0542 -2.9959 1.2402 H 0 0 0 0 0 0 0 0 0 -0.9870 -0.3637 2.8628 H 0 0 0 0 0 0 0 0 0 0.5658 -1.2045 3.0862 H 0 0 0 0 0 0 0 0 0 0.5427 0.5080 2.6016 H 0 0 0 0 0 0 0 0 0 0.6698 4.7981 0.0174 H 0 0 0 0 0 0 0 0 0 2.4994 6.5816 0.0125 H 0 0 0 0 0 0 0 0 0 4.5714 0.4408 -0.0396 H 0 0 0 0 0 0 0 0 0 1 11 1 0 2 0 0 1 13 1 0 2 0 0 2 9 1 0 2 0 0 3 9 2 0 2 0 0 4 11 1 0 2 0 0 4 15 1 0 2 0 0 4 17 1 0 2 0 0 5 12 1 0 2 0 0 5 18 1 0 2 0 0 5 24 1 0 2 0 0 6 14 1 0 2 0 0 6 15 2 0 2 0 0 7 13 2 0 2 0 0 7 19 1 0 2 0 0 8 16 1 0 2 0 0 8 18 2 0 2 0 0 9 14 1 0 2 0 0 10 16 1 0 2 0 0 10 19 2 0 2 0 0 11 14 2 0 2 0 0 12 13 1 0 2 0 0 12 16 2 0 2 0 0 15 20 1 0 2 0 0 17 21 1 0 2 0 0 17 22 1 0 2 0 0 17 23 1 0 2 0 0 18 25 1 0 2 0 0 19 26 1 0 2 0 0 M END > AZATHIOPRINE > 372 $$$$ edesign 71 74 0 0 0 0 0 0 0 0 0 -4.7204 0.6874 -0.5735 F 0 0 0 0 0 0 0 0 0 -4.3761 -3.4769 -2.1898 F 0 0 0 0 0 0 0 0 0 -0.4010 1.7544 1.1170 O 0 0 0 0 0 0 0 0 0 -3.8861 -1.7233 2.0000 O 0 0 0 0 0 0 0 0 0 1.2429 -1.2163 1.8157 O 0 0 0 0 0 0 0 0 0 1.3350 -0.4427 4.3118 O 0 0 0 0 0 0 0 0 0 -9.3287 -0.9239 -1.8366 O 0 0 0 0 0 0 0 0 0 0.7995 0.8279 6.0387 O 0 0 0 0 0 0 0 0 0 -1.6667 -0.2997 0.8772 C 0 0 0 0 0 0 0 0 0 -2.0282 -0.2472 -0.6316 C 0 0 0 0 0 0 0 0 0 -3.2218 -1.1616 -0.8388 C 0 0 0 0 0 0 0 0 0 -4.3994 -0.5690 -0.0485 C 0 0 0 0 0 0 0 0 0 -0.2842 0.3427 0.9289 C 0 0 0 0 0 0 0 0 0 -0.7174 -0.7049 -1.2810 C 0 0 0 0 0 0 0 0 0 -2.7733 0.4164 1.6276 C 0 0 0 0 0 0 0 0 0 0.3618 0.0360 -0.4453 C 0 0 0 0 0 0 0 0 0 -4.0674 -0.4239 1.4336 C 0 0 0 0 0 0 0 0 0 -5.6093 -1.4976 -0.1884 C 0 0 0 0 0 0 0 0 0 -3.5796 -1.2191 -2.3253 C 0 0 0 0 0 0 0 0 0 -1.5797 -1.7555 1.3395 C 0 0 0 0 0 0 0 0 0 -4.7575 -2.1758 -2.5346 C 0 0 0 0 0 0 0 0 0 -5.8985 -1.7234 -1.6428 C 0 0 0 0 0 0 0 0 0 0.5329 -0.2655 2.0395 C 0 0 0 0 0 0 0 0 0 0.7612 1.3392 -1.1403 C 0 0 0 0 0 0 0 0 0 -5.2352 -2.8466 0.4290 C 0 0 0 0 0 0 0 0 0 -6.7706 -0.9692 0.5820 C 0 0 0 0 0 0 0 0 0 -7.0961 -1.5349 -2.1798 C 0 0 0 0 0 0 0 0 0 0.4639 0.3128 3.4294 C 0 0 0 0 0 0 0 0 0 -7.9730 -0.7690 0.0661 C 0 0 0 0 0 0 0 0 0 -8.2199 -1.0645 -1.3553 C 0 0 0 0 0 0 0 0 0 1.4347 -0.1049 5.6070 C 0 0 0 0 0 0 0 0 0 2.3388 -0.8890 6.5229 C 0 0 0 0 0 0 0 0 0 2.2687 -0.3018 7.9340 C 0 0 0 0 0 0 0 0 0 1.8878 -2.3507 6.5557 C 0 0 0 0 0 0 0 0 0 3.7777 -0.8107 6.0087 C 0 0 0 0 0 0 0 0 0 -2.2758 0.7719 -0.9286 H 0 0 0 0 0 0 0 0 0 -2.9912 -2.1585 -0.4632 H 0 0 0 0 0 0 0 0 0 -0.5996 -1.7848 -1.1924 H 0 0 0 0 0 0 0 0 0 -0.6760 -0.3957 -2.3254 H 0 0 0 0 0 0 0 0 0 -2.5277 0.4709 2.6881 H 0 0 0 0 0 0 0 0 0 -2.9061 1.4202 1.2241 H 0 0 0 0 0 0 0 0 0 1.2360 -0.6016 -0.3137 H 0 0 0 0 0 0 0 0 0 -4.8982 0.0703 1.9372 H 0 0 0 0 0 0 0 0 0 -3.8554 -0.2229 -2.6709 H 0 0 0 0 0 0 0 0 0 -2.7188 -1.5739 -2.8921 H 0 0 0 0 0 0 0 0 0 -0.6776 -2.2126 0.9329 H 0 0 0 0 0 0 0 0 0 -1.5451 -1.7895 2.4284 H 0 0 0 0 0 0 0 0 0 -2.4545 -2.3017 0.9866 H 0 0 0 0 0 0 0 0 0 -5.0722 -2.1491 -3.5779 H 0 0 0 0 0 0 0 0 0 1.4780 1.8770 -0.5199 H 0 0 0 0 0 0 0 0 0 1.2143 1.1122 -2.1054 H 0 0 0 0 0 0 0 0 0 -0.1243 1.9568 -1.2910 H 0 0 0 0 0 0 0 0 0 -5.3341 -2.7900 1.5130 H 0 0 0 0 0 0 0 0 0 -5.9000 -3.6195 0.0433 H 0 0 0 0 0 0 0 0 0 -4.2049 -3.0913 0.1704 H 0 0 0 0 0 0 0 0 0 0.4986 2.1083 1.1423 H 0 0 0 0 0 0 0 0 0 -6.6219 -0.7356 1.6259 H 0 0 0 0 0 0 0 0 0 -3.6781 -1.5939 2.9354 H 0 0 0 0 0 0 0 0 0 -7.2476 -1.7280 -3.2315 H 0 0 0 0 0 0 0 0 0 -0.5612 0.2570 3.7957 H 0 0 0 0 0 0 0 0 0 0.7852 1.3542 3.4059 H 0 0 0 0 0 0 0 0 0 -8.7715 -0.3894 0.6864 H 0 0 0 0 0 0 0 0 0 1.2436 -0.3577 8.3003 H 0 0 0 0 0 0 0 0 0 2.9227 -0.8690 8.5964 H 0 0 0 0 0 0 0 0 0 2.5900 0.7395 7.9105 H 0 0 0 0 0 0 0 0 0 1.9377 -2.7690 5.5504 H 0 0 0 0 0 0 0 0 0 2.5418 -2.9179 7.2181 H 0 0 0 0 0 0 0 0 0 0.8627 -2.4065 6.9220 H 0 0 0 0 0 0 0 0 0 4.0989 0.2307 5.9853 H 0 0 0 0 0 0 0 0 0 4.4316 -1.3778 6.6711 H 0 0 0 0 0 0 0 0 0 3.8275 -1.2290 5.0034 H 0 0 0 0 0 0 0 0 0 12 1 1 0 2 0 0 2 21 1 0 2 0 0 13 3 1 0 2 0 0 3 56 1 0 2 0 0 17 4 1 0 2 0 0 4 58 1 0 2 0 0 5 23 2 0 2 0 0 6 28 1 0 2 0 0 6 31 1 0 2 0 0 7 30 2 0 2 0 0 8 31 2 0 2 0 0 9 10 1 0 2 0 0 9 13 1 0 2 0 0 9 15 1 0 2 0 0 9 20 1 0 2 0 0 10 11 1 0 2 0 0 10 14 1 0 2 0 0 10 36 1 0 2 0 0 11 12 1 0 2 0 0 11 19 1 0 2 0 0 11 37 1 0 2 0 0 12 17 1 0 2 0 0 12 18 1 0 2 0 0 13 16 1 0 2 0 0 13 23 1 0 2 0 0 14 16 1 0 2 0 0 14 38 1 0 2 0 0 14 39 1 0 2 0 0 15 17 1 0 2 0 0 15 40 1 0 2 0 0 15 41 1 0 2 0 0 16 24 1 0 2 0 0 16 42 1 0 2 0 0 17 43 1 0 2 0 0 18 22 1 0 2 0 0 18 25 1 0 2 0 0 18 26 1 0 2 0 0 19 21 1 0 2 0 0 19 44 1 0 2 0 0 19 45 1 0 2 0 0 20 46 1 0 2 0 0 20 47 1 0 2 0 0 20 48 1 0 2 0 0 21 22 1 0 2 0 0 21 49 1 0 2 0 0 22 27 2 0 2 0 0 23 28 1 0 2 0 0 24 50 1 0 2 0 0 24 51 1 0 2 0 0 24 52 1 0 2 0 0 25 53 1 0 2 0 0 25 54 1 0 2 0 0 25 55 1 0 2 0 0 26 29 2 0 2 0 0 26 57 1 0 2 0 0 27 30 1 0 2 0 0 27 59 1 0 2 0 0 28 60 1 0 2 0 0 28 61 1 0 2 0 0 29 30 1 0 2 0 0 29 62 1 0 2 0 0 31 32 1 0 2 0 0 32 33 1 0 2 0 0 32 34 1 0 2 0 0 32 35 1 0 2 0 0 33 63 1 0 2 0 0 33 64 1 0 2 0 0 33 65 1 0 2 0 0 34 66 1 0 2 0 0 34 67 1 0 2 0 0 34 68 1 0 2 0 0 35 69 1 0 2 0 0 35 70 1 0 2 0 0 35 71 1 0 2 0 0 M END > FLUMETHASONE PIVALATE > DISCONTINUED > 373 $$$$ edesign 20 20 0 0 0 0 0 0 0 0999 V2000 -0.2348 1.3098 0.6303 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3542 -4.5202 1.6546 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0582 -4.1735 -0.0209 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 -2.7841 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1329 -2.2410 1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0321 -1.9495 -0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2057 -0.8716 1.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0408 -0.5802 -0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1627 -0.0385 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6101 -4.9886 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4329 -6.4818 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 -2.8895 2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1273 -2.3710 -1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5907 -4.5487 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2964 -0.4491 2.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 0.0691 -1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1701 -6.8901 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5698 -6.7053 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5702 -6.9301 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6727 1.6283 0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 10 11 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > ACETAMINOPHEN > 374 $$$$ edesign 40 41 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -2.0889 -0.1578 -1.2000 O 0 0 0 0 0 0 0 0 0 -2.7914 -2.5675 0.1407 N 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 -1.4133 -2.0590 0.1302 C 0 0 0 0 0 0 0 0 0 -2.7012 -4.0293 0.2546 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -3.9870 -4.5723 0.8811 C 0 0 0 0 0 0 0 0 0 -2.5147 -4.6387 -1.1364 C 0 0 0 0 0 0 0 0 0 1.2773 1.8350 -0.0003 C 0 0 0 0 0 0 0 0 0 1.5861 3.2108 0.0042 C 0 0 0 0 0 0 0 0 0 2.9436 3.6171 -0.0061 C 0 0 0 0 0 0 0 0 0 2.2895 0.9173 -0.0092 C 0 0 0 0 0 0 0 0 0 0.5755 4.1848 0.0181 C 0 0 0 0 0 0 0 0 0 3.9554 2.6415 -0.0210 C 0 0 0 0 0 0 0 0 0 3.6219 1.3216 -0.0187 C 0 0 0 0 0 0 0 0 0 3.2521 4.9879 -0.0017 C 0 0 0 0 0 0 0 0 0 0.9114 5.5045 0.0215 C 0 0 0 0 0 0 0 0 0 2.2458 5.9047 0.0123 C 0 0 0 0 0 0 0 0 0 -1.9701 -0.1109 0.8621 H 0 0 0 0 0 0 0 0 0 -0.9132 -2.3457 1.0553 H 0 0 0 0 0 0 0 0 0 -0.8764 -2.4817 -0.7190 H 0 0 0 0 0 0 0 0 0 -1.8510 -4.2929 0.8837 H 0 0 0 0 0 0 0 0 0 -3.2164 -2.2359 0.9936 H 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 -4.8372 -4.3087 0.2520 H 0 0 0 0 0 0 0 0 0 -3.9201 -5.6570 0.9657 H 0 0 0 0 0 0 0 0 0 -4.1199 -4.1382 1.8721 H 0 0 0 0 0 0 0 0 0 -3.3649 -4.3751 -1.7655 H 0 0 0 0 0 0 0 0 0 -1.5987 -4.2518 -1.5827 H 0 0 0 0 0 0 0 0 0 -2.4478 -5.7233 -1.0518 H 0 0 0 0 0 0 0 0 0 -1.5834 -0.5511 -1.9244 H 0 0 0 0 0 0 0 0 0 2.0529 -0.1364 -0.0084 H 0 0 0 0 0 0 0 0 0 -0.4632 3.8892 0.0256 H 0 0 0 0 0 0 0 0 0 4.9939 2.9380 -0.0289 H 0 0 0 0 0 0 0 0 0 4.4033 0.5761 -0.0252 H 0 0 0 0 0 0 0 0 0 4.2821 5.3125 -0.0090 H 0 0 0 0 0 0 0 0 0 0.1319 6.2519 0.0322 H 0 0 0 0 0 0 0 0 0 2.4854 6.9577 0.0161 H 0 0 0 0 0 0 0 0 0 1 7 1 0 2 0 0 1 10 1 0 2 0 0 4 2 1 0 2 0 0 2 33 1 0 2 0 0 3 5 1 0 2 0 0 3 6 1 0 2 0 0 3 24 1 0 2 0 0 4 5 1 0 2 0 0 4 7 1 0 2 0 0 4 20 1 0 2 0 0 5 21 1 0 2 0 0 5 22 1 0 2 0 0 6 8 1 0 2 0 0 6 9 1 0 2 0 0 6 23 1 0 2 0 0 7 25 1 0 2 0 0 7 26 1 0 2 0 0 8 27 1 0 2 0 0 8 28 1 0 2 0 0 8 29 1 0 2 0 0 9 30 1 0 2 0 0 9 31 1 0 2 0 0 9 32 1 0 2 0 0 10 11 1 0 2 0 0 10 13 2 0 2 0 0 11 12 1 0 2 0 0 11 14 2 0 2 0 0 12 15 1 0 2 0 0 12 17 2 0 2 0 0 13 16 1 0 2 0 0 13 34 1 0 2 0 0 14 18 1 0 2 0 0 14 35 1 0 2 0 0 15 16 2 0 2 0 0 15 36 1 0 2 0 0 16 37 1 0 2 0 0 17 19 1 0 2 0 0 17 38 1 0 2 0 0 18 19 2 0 2 0 0 18 39 1 0 2 0 0 19 40 1 0 2 0 0 M END > PROPRANOLOL > 375 $$$$ edesign 59 62 0 0 0 0 0 0 0 0999 V2000 -0.1812 1.3550 -0.2417 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9896 3.0526 5.1399 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2133 -0.0650 -0.2841 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 2.1537 -0.3163 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6344 -0.3434 -0.4737 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0313 1.0053 -2.6293 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1521 1.8643 -1.4828 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9971 -0.7093 -0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4846 1.0942 -0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1811 -0.4322 -2.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6686 1.3712 -2.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5656 -0.5208 0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1117 -0.3986 1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1001 1.1827 -4.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0410 -0.5806 2.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4115 0.3301 3.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4816 1.2907 3.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6523 0.3658 5.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2280 2.5318 3.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8525 0.9355 1.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4834 1.5416 5.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9731 1.8069 1.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3314 3.4006 3.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0542 -0.8062 5.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 3.0387 1.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7159 1.5210 7.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2803 -0.8059 7.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1085 0.3589 7.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9760 3.2044 -2.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1869 0.9747 -2.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1615 -1.7690 -0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7157 -0.1201 -0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2358 1.6444 -0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4901 1.4163 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1756 -0.7544 -2.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4299 -0.9825 -2.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9500 0.7820 -2.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5042 2.4309 -2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1670 0.2460 1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9489 -1.5063 1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5102 -1.1654 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7284 0.5869 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0616 0.8216 -4.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9932 2.2400 -4.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2966 0.6183 -4.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4972 -1.4443 3.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0553 -0.0248 1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1224 4.3645 3.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1890 -1.7147 5.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0217 3.7190 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5863 2.4239 7.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5908 -1.7133 7.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2830 0.3562 8.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 3.3007 -2.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6993 3.3589 -2.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1315 3.9506 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1671 0.0289 -1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1645 1.4417 -1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9993 0.7918 -3.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 22 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 24 2 0 0 0 0 19 23 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 26 2 0 0 0 0 22 25 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 27 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > THIOTHIXENE > 376 $$$$ edesign 30 32 0 0 0 0 0 0 0 0999 V2000 -2.2343 1.3925 0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 1.3480 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2043 3.3574 0.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 2.0324 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6104 -0.7380 -1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0929 1.8913 -1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1142 -0.0309 -2.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7486 1.0942 -2.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5180 -0.6626 1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 2.8190 1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6681 -2.0559 -1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2504 2.5240 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1903 2.0097 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4707 -2.1338 1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7265 3.5409 1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0964 -2.7911 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5831 3.3944 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9387 -0.4937 -3.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0537 1.4841 -3.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9797 -0.1219 1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7418 2.9347 1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 -2.5969 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9561 2.4025 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9006 -2.6725 1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9642 4.1890 1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1424 -3.8698 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5302 3.9128 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0493 3.8336 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3693 3.8510 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 14 1 0 0 0 0 3 14 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 13 18 1 0 0 0 0 13 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > CARBAMAZEPINE > 377 $$$$ edesign 57 60 0 0 0 0 0 0 0 0 0 0.6302 1.7967 -0.1848 O 0 0 0 0 0 0 0 0 0 1.9740 1.4116 4.8069 O 0 0 0 0 0 0 0 0 0 -3.4478 -1.0498 -4.6378 O 0 0 0 0 0 0 0 0 0 -0.3550 -0.7647 2.0594 C 0 0 0 0 0 0 0 0 0 0.9485 0.0783 2.0764 C 0 0 0 0 0 0 0 0 0 -1.2874 -0.1262 1.0459 C 0 0 0 0 0 0 0 0 0 -0.6257 -0.2510 -0.3343 C 0 0 0 0 0 0 0 0 0 -1.5076 0.4335 -1.3856 C 0 0 0 0 0 0 0 0 0 1.6597 -0.1736 0.7606 C 0 0 0 0 0 0 0 0 0 0.7618 0.3840 -0.3551 C 0 0 0 0 0 0 0 0 0 1.6603 -0.4022 3.3369 C 0 0 0 0 0 0 0 0 0 -0.8012 -0.6770 3.5230 C 0 0 0 0 0 0 0 0 0 -2.6242 -0.8728 1.0304 C 0 0 0 0 0 0 0 0 0 0.5318 -0.8406 4.3032 C 0 0 0 0 0 0 0 0 0 -3.5767 -0.1780 0.0545 C 0 0 0 0 0 0 0 0 0 -2.9061 -0.0965 -1.3048 C 0 0 0 0 0 0 0 0 0 0.6043 1.5637 2.2038 C 0 0 0 0 0 0 0 0 0 -0.8668 0.2804 -2.7538 C 0 0 0 0 0 0 0 0 0 -1.5488 1.9289 -1.0645 C 0 0 0 0 0 0 0 0 0 2.4610 0.7206 3.9446 C 0 0 0 0 0 0 0 0 0 -1.8623 0.5669 -3.8775 C 0 0 0 0 0 0 0 0 0 -3.6093 -0.4853 -2.3681 C 0 0 0 0 0 0 0 0 0 -4.8722 -0.9840 -0.0598 C 0 0 0 0 0 0 0 0 0 -3.0240 -0.3927 -3.7101 C 0 0 0 0 0 0 0 0 0 3.8694 0.9812 3.4760 C 0 0 0 0 0 0 0 0 0 -0.1385 -1.7953 1.7783 H 0 0 0 0 0 0 0 0 0 -1.4409 0.9247 1.2916 H 0 0 0 0 0 0 0 0 0 -0.5276 -1.3068 -0.5867 H 0 0 0 0 0 0 0 0 0 2.6215 0.3393 0.7543 H 0 0 0 0 0 0 0 0 0 1.8079 -1.2440 0.6177 H 0 0 0 0 0 0 0 0 0 1.2296 0.1846 -1.3192 H 0 0 0 0 0 0 0 0 0 2.3088 -1.2472 3.1055 H 0 0 0 0 0 0 0 0 0 -1.2532 0.2929 3.7310 H 0 0 0 0 0 0 0 0 0 -1.4914 -1.4852 3.7649 H 0 0 0 0 0 0 0 0 0 -2.4627 -1.9023 0.7109 H 0 0 0 0 0 0 0 0 0 -3.0577 -0.8645 2.0304 H 0 0 0 0 0 0 0 0 0 0.6706 -1.8824 4.5923 H 0 0 0 0 0 0 0 0 0 0.5282 -0.2037 5.1877 H 0 0 0 0 0 0 0 0 0 -3.7990 0.8269 0.4134 H 0 0 0 0 0 0 0 0 0 0.2583 1.7709 3.2165 H 0 0 0 0 0 0 0 0 0 1.4912 2.1615 1.9935 H 0 0 0 0 0 0 0 0 0 -0.1816 1.8169 1.4923 H 0 0 0 0 0 0 0 0 0 -0.0300 0.9743 -2.8344 H 0 0 0 0 0 0 0 0 0 -0.4939 -0.7383 -2.8600 H 0 0 0 0 0 0 0 0 0 -0.6361 2.4032 -1.4252 H 0 0 0 0 0 0 0 0 0 -2.4113 2.3819 -1.5534 H 0 0 0 0 0 0 0 0 0 -1.6284 2.0669 0.0138 H 0 0 0 0 0 0 0 0 0 -2.2174 1.5949 -3.8047 H 0 0 0 0 0 0 0 0 0 -1.3856 0.4064 -4.8446 H 0 0 0 0 0 0 0 0 0 -4.6109 -0.8688 -2.2417 H 0 0 0 0 0 0 0 0 0 -5.3447 -1.0533 0.9200 H 0 0 0 0 0 0 0 0 0 -5.5489 -0.4875 -0.7552 H 0 0 0 0 0 0 0 0 0 -4.6459 -1.9856 -0.4257 H 0 0 0 0 0 0 0 0 0 1.5242 2.1649 -0.2028 H 0 0 0 0 0 0 0 0 0 4.5666 0.4008 4.0804 H 0 0 0 0 0 0 0 0 0 3.9644 0.6887 2.4303 H 0 0 0 0 0 0 0 0 0 4.0959 2.0424 3.5786 H 0 0 0 0 0 0 0 0 0 10 1 1 0 2 0 0 1 54 1 0 2 0 0 2 20 2 0 2 0 0 3 24 2 0 2 0 0 4 5 1 0 2 0 0 4 6 1 0 2 0 0 4 12 1 0 2 0 0 4 26 1 0 2 0 0 5 9 1 0 2 0 0 5 11 1 0 2 0 0 5 17 1 0 2 0 0 6 7 1 0 2 0 0 6 13 1 0 2 0 0 6 27 1 0 2 0 0 7 8 1 0 2 0 0 7 10 1 0 2 0 0 7 28 1 0 2 0 0 8 16 1 0 2 0 0 8 18 1 0 2 0 0 8 19 1 0 2 0 0 9 10 1 0 2 0 0 9 29 1 0 2 0 0 9 30 1 0 2 0 0 10 31 1 0 2 0 0 11 14 1 0 2 0 0 11 20 1 0 2 0 0 11 32 1 0 2 0 0 12 14 1 0 2 0 0 12 33 1 0 2 0 0 12 34 1 0 2 0 0 13 15 1 0 2 0 0 13 35 1 0 2 0 0 13 36 1 0 2 0 0 14 37 1 0 2 0 0 14 38 1 0 2 0 0 15 16 1 0 2 0 0 15 23 1 0 2 0 0 15 39 1 0 2 0 0 16 22 2 0 2 0 0 17 40 1 0 2 0 0 17 41 1 0 2 0 0 17 42 1 0 2 0 0 18 21 1 0 2 0 0 18 43 1 0 2 0 0 18 44 1 0 2 0 0 19 45 1 0 2 0 0 19 46 1 0 2 0 0 19 47 1 0 2 0 0 20 25 1 0 2 0 0 21 24 1 0 2 0 0 21 48 1 0 2 0 0 21 49 1 0 2 0 0 22 24 1 0 2 0 0 22 50 1 0 2 0 0 23 51 1 0 2 0 0 23 52 1 0 2 0 0 23 53 1 0 2 0 0 25 55 1 0 2 0 0 25 56 1 0 2 0 0 25 57 1 0 2 0 0 M END > MEDRYSONE > DISCONTINUED > 378 $$$$ edesign 45 49 0 0 0 0 0 0 0 0999 -0.2854 1.2563 -0.0438 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4453 -0.2467 0.1238 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1846 1.4884 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9013 1.8952 -1.2792 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2975 2.5218 -1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0734 2.9298 -1.6115 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 -0.6763 1.2867 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2288 0.7462 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0057 -0.0234 2.5199 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 -0.4487 1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6959 1.9627 1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 -0.9671 -1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9516 0.9466 -2.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 2.9302 -1.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1859 1.4232 2.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4961 1.1656 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 -0.5436 -2.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8070 -0.5515 0.4317 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 1.4065 -3.5576 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 2.2355 -1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 -1.9617 3.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 -2.5057 3.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9191 -0.4620 3.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7804 3.9587 -2.4517 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8793 2.3233 -1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3131 -1.7489 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4230 -0.3204 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3512 -1.3316 0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5463 3.0373 1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 1.7548 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9921 -0.6934 -1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0974 -2.0449 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 1.9126 3.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 1.6369 2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3649 0.6570 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6617 -1.0116 -3.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9906 -0.8649 -2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8633 -1.5119 0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6566 2.5467 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1808 -2.5880 3.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1282 -1.8794 3.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 -3.5805 3.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8957 -0.0007 3.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5183 -0.1642 4.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8359 4.7653 -1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 8 2 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 25 1 0 0 0 0 5 14 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 15 1 0 0 0 0 9 23 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 17 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 19 2 0 0 0 0 14 24 1 0 0 0 0 14 20 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 20 2 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > NALOXONE > 379 $$$$ edesign 51 54 0 0 0 0 0 0 0 0 0 1.1337 0.4318 -0.5777 O 0 0 0 0 0 0 0 0 0 -8.3706 2.2636 -1.4228 O 0 0 0 0 0 0 0 0 0 -0.9530 -0.7173 -0.1259 C 0 0 0 0 0 0 0 0 0 -1.6103 -0.6960 -1.5319 C 0 0 0 0 0 0 0 0 0 -3.1008 -0.9041 -1.3345 C 0 0 0 0 0 0 0 0 0 -3.6352 0.2962 -0.5396 C 0 0 0 0 0 0 0 0 0 0.5339 -0.8574 -0.4356 C 0 0 0 0 0 0 0 0 0 -1.3787 0.5525 0.5859 C 0 0 0 0 0 0 0 0 0 -0.8666 -1.8347 -2.2389 C 0 0 0 0 0 0 0 0 0 -2.9003 0.4708 0.7860 C 0 0 0 0 0 0 0 0 0 -5.1307 0.0977 -0.2636 C 0 0 0 0 0 0 0 0 0 0.6018 -1.6317 -1.7755 C 0 0 0 0 0 0 0 0 0 -3.8002 -0.9522 -2.6962 C 0 0 0 0 0 0 0 0 0 -1.4376 -1.9406 0.6548 C 0 0 0 0 0 0 0 0 0 -5.2912 -1.2262 -2.4879 C 0 0 0 0 0 0 0 0 0 -5.8535 -0.1767 -1.5465 C 0 0 0 0 0 0 0 0 0 -5.6623 1.2963 0.5019 C 0 0 0 0 0 0 0 0 0 -0.9708 -1.8360 2.1081 C 0 0 0 0 0 0 0 0 0 1.2074 -1.6178 0.6298 C 0 0 0 0 0 0 0 0 0 -7.1880 1.3675 0.4491 C 0 0 0 0 0 0 0 0 0 -6.9814 0.4371 -1.9025 C 0 0 0 0 0 0 0 0 0 -7.5884 1.4322 -1.0118 C 0 0 0 0 0 0 0 0 0 1.7445 -2.2243 1.4795 C 0 0 0 0 0 0 0 0 0 -1.4231 0.2578 -2.0254 H 0 0 0 0 0 0 0 0 0 -3.2783 -1.8264 -0.7814 H 0 0 0 0 0 0 0 0 0 -3.5109 1.2002 -1.1358 H 0 0 0 0 0 0 0 0 0 -0.8800 0.6215 1.5526 H 0 0 0 0 0 0 0 0 0 -1.1304 1.4212 -0.0240 H 0 0 0 0 0 0 0 0 0 -1.2439 -2.8034 -1.9114 H 0 0 0 0 0 0 0 0 0 -0.9468 -1.7342 -3.3212 H 0 0 0 0 0 0 0 0 0 -3.2454 1.3867 1.2659 H 0 0 0 0 0 0 0 0 0 -3.1287 -0.3759 1.4333 H 0 0 0 0 0 0 0 0 0 -5.2407 -0.7754 0.3794 H 0 0 0 0 0 0 0 0 0 1.1509 -1.0503 -2.5162 H 0 0 0 0 0 0 0 0 0 1.0837 -2.5978 -1.6254 H 0 0 0 0 0 0 0 0 0 -3.6734 0.0036 -3.2045 H 0 0 0 0 0 0 0 0 0 -3.3649 -1.7476 -3.3011 H 0 0 0 0 0 0 0 0 0 -2.5264 -1.9827 0.6251 H 0 0 0 0 0 0 0 0 0 -1.0267 -2.8446 0.2053 H 0 0 0 0 0 0 0 0 0 -5.8097 -1.1738 -3.4452 H 0 0 0 0 0 0 0 0 0 -5.4234 -2.2165 -2.0520 H 0 0 0 0 0 0 0 0 0 -5.3455 1.2230 1.5422 H 0 0 0 0 0 0 0 0 0 -5.2486 2.2070 0.0688 H 0 0 0 0 0 0 0 0 0 0.0057 -1.3529 2.1421 H 0 0 0 0 0 0 0 0 0 -1.6881 -1.2461 2.6786 H 0 0 0 0 0 0 0 0 0 -0.8973 -2.8346 2.5388 H 0 0 0 0 0 0 0 0 0 2.0696 0.2848 -0.7718 H 0 0 0 0 0 0 0 0 0 -7.6167 0.4785 0.9118 H 0 0 0 0 0 0 0 0 0 -7.5355 2.2606 0.9684 H 0 0 0 0 0 0 0 0 0 -7.4488 0.2020 -2.8473 H 0 0 0 0 0 0 0 0 0 2.2249 -2.7667 2.2394 H 0 0 0 0 0 0 0 0 0 7 1 1 0 2 0 0 1 47 1 0 2 0 0 2 22 2 0 2 0 0 3 4 1 0 2 0 0 3 7 1 0 2 0 0 3 8 1 0 2 0 0 3 14 1 0 2 0 0 4 5 1 0 2 0 0 4 9 1 0 2 0 0 4 24 1 0 2 0 0 5 6 1 0 2 0 0 5 13 1 0 2 0 0 5 25 1 0 2 0 0 6 10 1 0 2 0 0 6 11 1 0 2 0 0 6 26 1 0 2 0 0 7 12 1 0 2 0 0 7 19 1 0 2 0 0 8 10 1 0 2 0 0 8 27 1 0 2 0 0 8 28 1 0 2 0 0 9 12 1 0 2 0 0 9 29 1 0 2 0 0 9 30 1 0 2 0 0 10 31 1 0 2 0 0 10 32 1 0 2 0 0 11 16 1 0 2 0 0 11 17 1 0 2 0 0 11 33 1 0 2 0 0 12 34 1 0 2 0 0 12 35 1 0 2 0 0 13 15 1 0 2 0 0 13 36 1 0 2 0 0 13 37 1 0 2 0 0 14 18 1 0 2 0 0 14 38 1 0 2 0 0 14 39 1 0 2 0 0 15 16 1 0 2 0 0 15 40 1 0 2 0 0 15 41 1 0 2 0 0 16 21 2 0 2 0 0 17 20 1 0 2 0 0 17 42 1 0 2 0 0 17 43 1 0 2 0 0 18 44 1 0 2 0 0 18 45 1 0 2 0 0 18 46 1 0 2 0 0 19 23 3 0 2 0 0 20 22 1 0 2 0 0 20 48 1 0 2 0 0 20 49 1 0 2 0 0 21 22 1 0 2 0 0 21 50 1 0 2 0 0 23 51 1 0 2 0 0 M END > NORGESTREL > 380 $$$$ edesign 50 52 0 0 0 0 0 0 0 0999 V2000 5.0141 3.7590 0.5668 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1333 2.3208 -3.4481 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5624 1.3585 0.1353 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3680 1.3676 0.1285 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4193 -1.9452 -1.5889 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0312 4.0560 -1.0067 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3982 -0.0925 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5135 -0.4847 -1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8756 1.9774 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7144 -2.4906 -1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2919 -2.2369 -3.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1819 3.1653 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5364 2.0049 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2117 3.8945 -1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6169 3.5061 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8555 1.3516 0.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4703 3.7076 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5737 -3.9910 -0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1329 -1.9218 -3.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7032 4.4883 -2.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1156 1.8958 1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4244 3.0763 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 3.6636 -3.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7183 5.8733 -2.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6058 4.2258 -4.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 6.4208 -3.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6221 5.6001 -4.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5191 -0.5091 0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2558 -0.4829 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2939 -0.0181 -2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 -0.1471 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0356 -1.9894 -0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4543 -2.3274 -1.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5061 -3.2909 -3.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9983 -1.6237 -3.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0651 3.8684 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6600 3.8138 0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6227 0.4315 1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7154 4.6275 -0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8999 -4.1501 -0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5517 -4.4122 -0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1692 -4.4796 -1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8322 -2.5940 -2.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2045 -2.0566 -4.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3771 -0.8904 -3.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8645 1.4020 1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3712 6.5161 -1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9510 3.5906 -5.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1888 7.4933 -4.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9803 6.0348 -5.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 13 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 14 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 2 0 0 0 0 9 16 1 0 0 0 0 10 18 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 19 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 14 20 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 21 2 0 0 0 0 16 38 1 0 0 0 0 17 22 2 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > FLURAZEPAM > 381 $$$$ edesign 40 43 0 0 0 0 0 0 0 0999 -3.4002 3.0453 5.0259 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4265 2.1352 5.3951 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1253 2.2617 0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9238 1.7396 5.1967 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3691 1.4600 6.2166 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9407 1.8755 -1.3021 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8801 2.3829 -0.0052 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 3.6876 5.9678 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6712 0.1579 -0.9948 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1437 -0.6487 -2.2240 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3942 -1.0576 -2.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1946 -0.1189 -1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0768 -1.9127 -2.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3953 1.6522 -1.1733 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7610 0.0664 -3.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0577 -0.1692 -3.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2833 2.3033 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9688 1.8876 1.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0298 2.6570 2.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4034 1.8379 2.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1484 2.1963 3.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4622 2.6023 3.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2192 -0.2089 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4966 -0.6227 -0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7521 0.8086 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9015 2.0153 -2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2243 0.6625 -4.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7636 0.2004 -4.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5473 2.2645 -2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6572 2.9538 -0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0555 2.9752 2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6215 1.5188 2.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4939 4.0842 6.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1776 4.2004 6.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 -0.8346 -2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3334 -1.6093 -2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9536 -2.5696 -3.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9832 -2.4502 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 2 20 1 0 0 0 0 3 6 2 0 0 0 0 3 7 2 0 0 0 0 3 10 1 0 0 0 0 3 23 1 0 0 0 0 8 16 1 0 0 0 0 8 31 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 32 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 25 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 38 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 24 1 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 22 34 1 0 0 0 0 23 24 2 0 0 0 0 M END > CYCLOTHIAZIDE > DISCONTINUED > 382 $$$$ edesign 59 63 0 0 0 0 0 0 0 0 0 -0.1978 1.3760 0.6974 O 0 0 0 0 0 0 0 0 0 -8.4898 -5.0123 1.8955 O 0 0 0 0 0 0 0 0 0 -1.4989 -0.6537 0.9478 C 0 0 0 0 0 0 0 0 0 -1.3559 -1.8268 1.9573 C 0 0 0 0 0 0 0 0 0 -2.7626 -2.2800 2.2894 C 0 0 0 0 0 0 0 0 0 -0.1080 -0.0305 0.9335 C 0 0 0 0 0 0 0 0 0 -3.3684 -2.8472 0.9989 C 0 0 0 0 0 0 0 0 0 -2.0076 -1.2209 -0.3609 C 0 0 0 0 0 0 0 0 0 -0.5782 -1.1582 3.0961 C 0 0 0 0 0 0 0 0 0 -3.4122 -1.7997 -0.1042 C 0 0 0 0 0 0 0 0 0 0.4762 -0.3022 2.3425 C 0 0 0 0 0 0 0 0 0 -2.7688 -3.3928 3.3376 C 0 0 0 0 0 0 0 0 0 -2.5110 0.3619 1.4819 C 0 0 0 0 0 0 0 0 0 -4.7271 -3.4218 1.2776 C 0 0 0 0 0 0 0 0 0 -4.2173 -3.6514 3.7505 C 0 0 0 0 0 0 0 0 0 -5.1114 -3.7990 2.5476 C 0 0 0 0 0 0 0 0 0 0.7261 -0.6680 -0.0983 C 0 0 0 0 0 0 0 0 0 -5.6080 -3.5713 0.2148 C 0 0 0 0 0 0 0 0 0 -6.3764 -4.3355 2.7481 C 0 0 0 0 0 0 0 0 0 -6.8655 -4.0999 0.4138 C 0 0 0 0 0 0 0 0 0 -7.2538 -4.4868 1.6885 C 0 0 0 0 0 0 0 0 0 1.3914 -1.1764 -0.9213 C 0 0 0 0 0 0 0 0 0 -8.4404 -6.3705 1.4540 C 0 0 0 0 0 0 0 0 0 -9.3711 -7.2397 2.3177 C 0 0 0 0 0 0 0 0 0 -8.9595 -6.4743 0.0050 C 0 0 0 0 0 0 0 0 0 -10.4233 -7.8414 1.3634 C 0 0 0 0 0 0 0 0 0 -9.7371 -7.8136 -0.0249 C 0 0 0 0 0 0 0 0 0 -0.7860 -2.6449 1.5168 H 0 0 0 0 0 0 0 0 0 -3.3526 -1.4293 2.6306 H 0 0 0 0 0 0 0 0 0 -2.7328 -3.6657 0.6608 H 0 0 0 0 0 0 0 0 0 -2.0647 -0.4303 -1.1091 H 0 0 0 0 0 0 0 0 0 -1.3399 -2.0102 -0.7061 H 0 0 0 0 0 0 0 0 0 -1.2353 -0.5242 3.6915 H 0 0 0 0 0 0 0 0 0 -0.0916 -1.9062 3.7220 H 0 0 0 0 0 0 0 0 0 -3.7845 -2.2582 -1.0202 H 0 0 0 0 0 0 0 0 0 -4.0839 -0.9941 0.1922 H 0 0 0 0 0 0 0 0 0 1.4138 -0.8518 2.2591 H 0 0 0 0 0 0 0 0 0 0.6389 0.6388 2.8679 H 0 0 0 0 0 0 0 0 0 -2.3398 -4.3004 2.9129 H 0 0 0 0 0 0 0 0 0 -2.1884 -3.0828 4.2066 H 0 0 0 0 0 0 0 0 0 -2.1989 0.7007 2.4698 H 0 0 0 0 0 0 0 0 0 -2.5620 1.2145 0.8047 H 0 0 0 0 0 0 0 0 0 -3.4929 -0.1060 1.5517 H 0 0 0 0 0 0 0 0 0 -4.2618 -4.5655 4.3426 H 0 0 0 0 0 0 0 0 0 -4.5699 -2.8171 4.3569 H 0 0 0 0 0 0 0 0 0 0.7067 1.7179 0.6985 H 0 0 0 0 0 0 0 0 0 -5.3053 -3.2703 -0.7772 H 0 0 0 0 0 0 0 0 0 -6.6783 -4.6379 3.7400 H 0 0 0 0 0 0 0 0 0 -7.5451 -4.2119 -0.4181 H 0 0 0 0 0 0 0 0 0 1.9863 -1.6312 -1.6573 H 0 0 0 0 0 0 0 0 0 -7.4185 -6.7451 1.5130 H 0 0 0 0 0 0 0 0 0 -8.8010 -8.0367 2.7952 H 0 0 0 0 0 0 0 0 0 -9.8605 -6.6256 3.0737 H 0 0 0 0 0 0 0 0 0 -9.6251 -5.6416 -0.2223 H 0 0 0 0 0 0 0 0 0 -8.1266 -6.5010 -0.6976 H 0 0 0 0 0 0 0 0 0 -10.6587 -8.8658 1.6522 H 0 0 0 0 0 0 0 0 0 -11.3253 -7.2295 1.3555 H 0 0 0 0 0 0 0 0 0 -10.4796 -7.8114 -0.8228 H 0 0 0 0 0 0 0 0 0 -9.0530 -8.6550 -0.1346 H 0 0 0 0 0 0 0 0 0 6 1 1 0 2 0 0 1 46 1 0 2 0 0 2 21 1 0 2 0 0 2 23 1 0 2 0 0 3 4 1 0 2 0 0 3 6 1 0 2 0 0 3 8 1 0 2 0 0 3 13 1 0 2 0 0 4 5 1 0 2 0 0 4 9 1 0 2 0 0 4 28 1 0 2 0 0 5 7 1 0 2 0 0 5 12 1 0 2 0 0 5 29 1 0 2 0 0 6 11 1 0 2 0 0 6 17 1 0 2 0 0 7 10 1 0 2 0 0 7 14 1 0 2 0 0 7 30 1 0 2 0 0 8 10 1 0 2 0 0 8 31 1 0 2 0 0 8 32 1 0 2 0 0 9 11 1 0 2 0 0 9 33 1 0 2 0 0 9 34 1 0 2 0 0 10 35 1 0 2 0 0 10 36 1 0 2 0 0 11 37 1 0 2 0 0 11 38 1 0 2 0 0 12 15 1 0 2 0 0 12 39 1 0 2 0 0 12 40 1 0 2 0 0 13 41 1 0 2 0 0 13 42 1 0 2 0 0 13 43 1 0 2 0 0 14 16 2 0 2 0 0 14 18 1 0 2 0 0 15 16 1 0 2 0 0 15 44 1 0 2 0 0 15 45 1 0 2 0 0 16 19 1 0 2 0 0 17 22 3 0 2 0 0 18 20 2 0 2 0 0 18 47 1 0 2 0 0 19 21 2 0 2 0 0 19 48 1 0 2 0 0 20 21 1 0 2 0 0 20 49 1 0 2 0 0 22 50 1 0 2 0 0 23 24 1 0 2 0 0 23 25 1 0 2 0 0 23 51 1 0 2 0 0 24 26 1 0 2 0 0 24 52 1 0 2 0 0 24 53 1 0 2 0 0 25 27 1 0 2 0 0 25 54 1 0 2 0 0 25 55 1 0 2 0 0 26 27 1 0 2 0 0 26 56 1 0 2 0 0 26 57 1 0 2 0 0 27 58 1 0 2 0 0 27 59 1 0 2 0 0 M END > QUINESTROL > DISCONTINUED > 383 $$$$ edesign 54 57 0 0 0 0 0 0 0 0999 V2000 0.3031 1.2126 -0.7094 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8869 3.3404 -0.3276 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5223 1.2627 -0.7532 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0600 7.2428 0.5311 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8481 -0.0297 -2.2116 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3886 -0.6876 -3.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2770 -0.3270 -2.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0687 -0.0513 -4.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0612 0.3291 -3.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5840 -0.2457 -4.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1625 -0.6937 -1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2856 -0.2051 -1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4955 3.3022 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4777 1.8628 -0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7165 3.9838 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7093 5.3532 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1773 5.2871 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0711 3.9626 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0041 6.0526 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2988 3.9956 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5022 6.0276 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 3.1793 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3083 5.3457 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5339 5.9340 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5056 1.9884 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2774 3.6228 -1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6613 1.2615 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4283 2.8857 -1.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6220 1.7097 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3082 -0.5744 -3.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6389 -1.7476 -3.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4277 -1.4061 -2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6320 0.0602 -1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8394 1.0139 -4.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 -0.5275 -5.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1245 0.1250 -3.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8920 1.4058 -3.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0804 0.2750 -5.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8199 -1.3089 -4.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6733 -0.4557 -0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1747 -1.7724 -1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7734 -0.3711 -1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8163 -0.7554 -0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6423 3.4740 -0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5013 7.0820 0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6253 5.8706 0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8345 6.3160 -0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4874 6.7566 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2611 5.1973 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7569 1.6378 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1275 4.5404 -1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8169 0.3405 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1803 3.2275 -2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5254 1.1370 -0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 3 14 2 0 0 0 0 4 19 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 20 2 0 0 0 0 15 16 2 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 21 45 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > FLAVOXATE > 384 $$$$ edesign 35 35 0 0 0 0 0 0 0 0999 V2000 2.2009 1.5571 -0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0178 1.4608 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0427 8.4016 -1.3488 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0237 9.8534 -1.2705 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0825 6.3977 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1201 3.6288 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1401 2.1505 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 7.9045 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1484 -0.5200 1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3040 -0.5285 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 5.7254 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1079 5.6927 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3174 4.3460 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0962 4.3132 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0043 10.3504 -2.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 -0.3527 -0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8643 1.9343 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9517 8.2772 0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 8.2530 0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1632 -1.6099 1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0789 -0.1464 1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6926 -0.1713 2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4083 -0.1610 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2892 -1.6184 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1450 -0.1799 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2174 6.2816 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0484 6.2235 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2619 3.8224 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0262 3.7640 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1584 8.1210 -1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1394 10.1099 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9896 11.4403 -2.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8944 10.0020 -3.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1147 9.9778 -3.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 31 1 0 0 0 0 4 16 1 0 0 0 0 4 32 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 15 2 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > PROCARBAZINE > 385 $$$$ edesign 48 50 0 0 0 0 0 0 0 0999 0.2100 1.7230 0.2272 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5952 0.4042 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2090 2.7022 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1909 2.0661 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 0.8484 1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2764 -0.2426 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3074 2.6022 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0033 1.8860 1.2549 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5719 1.5488 -1.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4553 0.5254 -1.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4658 2.2473 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2673 1.9612 2.1854 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3216 -0.2344 1.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 3.7840 1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7411 -1.5254 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2910 3.5893 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4427 2.8009 2.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5458 2.6643 2.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5691 0.5238 2.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0402 4.7602 1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7723 -1.5323 1.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1607 4.6496 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4826 -2.1711 0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2567 3.1031 -0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5889 1.4126 -0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6962 2.0408 -2.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4982 1.0306 -1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6929 -0.1731 -2.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 1.0391 -2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5398 3.3075 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8391 1.6568 0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2315 0.2690 2.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1913 3.8595 1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2961 -2.0206 -1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1733 3.5184 -1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4779 3.8358 2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0407 2.6957 3.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4103 2.5231 2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1523 2.5373 2.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3579 3.7254 1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0759 2.2521 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6383 -0.0432 2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1658 0.2610 3.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1273 0.2871 1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9277 5.6006 1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 -2.0485 2.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9366 5.3990 0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8382 -3.1791 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 6 1 0 0 0 0 2 13 2 0 0 0 0 3 7 2 0 0 0 0 3 14 1 0 0 0 0 4 8 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 6 15 2 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 21 1 0 0 0 0 13 32 1 0 0 0 0 14 20 2 0 0 0 0 14 33 1 0 0 0 0 15 23 1 0 0 0 0 15 34 1 0 0 0 0 16 22 2 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 M END > TRIMIPRAMINE > 386 $$$$ edesign 30 31 0 0 0 0 0 0 0 0 0 0.0262 1.4360 -0.0995 O 0 0 0 0 0 0 0 0 0 0.7669 -0.4602 -2.2854 O 0 0 0 0 0 0 0 0 0 3.1852 0.2103 0.3054 O 0 0 0 0 0 0 0 0 0 0.9159 4.1790 -0.4114 O 0 0 0 0 0 0 0 0 0 -1.0484 -2.3542 0.7561 O 0 0 0 0 0 0 0 0 0 -1.2718 -0.5346 -0.4899 N 0 0 0 0 0 0 0 0 0 -2.8688 -2.2330 -0.4814 N 0 0 0 0 0 0 0 0 0 -4.8039 -2.1039 -1.7953 N 0 0 0 0 0 0 0 0 0 1.1696 -0.4508 -0.9143 C 0 0 0 0 0 0 0 0 0 2.2248 0.6522 -0.6561 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.4076 1.8336 -0.0984 C 0 0 0 0 0 0 0 0 0 1.5957 3.0630 -0.9896 C 0 0 0 0 0 0 0 0 0 -1.9993 0.1792 -1.3944 C 0 0 0 0 0 0 0 0 0 -1.7148 -1.7267 -0.0502 C 0 0 0 0 0 0 0 0 0 -3.1749 -0.3219 -1.8420 C 0 0 0 0 0 0 0 0 0 -3.6135 -1.5714 -1.3575 C 0 0 0 0 0 0 0 0 0 1.5475 -1.4284 -0.6151 H 0 0 0 0 0 0 0 0 0 2.7189 0.9328 -1.5863 H 0 0 0 0 0 0 0 0 0 0.1762 -0.3193 1.0308 H 0 0 0 0 0 0 0 0 0 1.7278 2.0583 0.9189 H 0 0 0 0 0 0 0 0 0 1.1857 2.8606 -1.9791 H 0 0 0 0 0 0 0 0 0 2.6583 3.2899 -1.0760 H 0 0 0 0 0 0 0 0 0 1.5573 -0.6542 -2.8076 H 0 0 0 0 0 0 0 0 0 3.8142 0.9348 0.4256 H 0 0 0 0 0 0 0 0 0 -1.6422 1.1343 -1.7503 H 0 0 0 0 0 0 0 0 0 1.0593 4.9306 -1.0026 H 0 0 0 0 0 0 0 0 0 -3.7677 0.2271 -2.5586 H 0 0 0 0 0 0 0 0 0 -5.1009 -2.9657 -1.4635 H 0 0 0 0 0 0 0 0 0 -5.3463 -1.6178 -2.4360 H 0 0 0 0 0 0 0 0 0 1 11 1 0 2 0 0 1 12 1 0 2 0 0 9 2 1 0 2 0 0 2 24 1 0 2 0 0 10 3 1 0 2 0 0 3 25 1 0 2 0 0 4 13 1 0 2 0 0 4 27 1 0 2 0 0 5 15 2 0 2 0 0 11 6 1 0 2 0 0 6 14 1 0 2 0 0 6 15 1 0 2 0 0 7 15 1 0 2 0 0 7 17 2 0 2 0 0 8 17 1 0 2 0 0 8 29 1 0 2 0 0 8 30 1 0 2 0 0 9 10 1 0 2 0 0 9 11 1 0 2 0 0 9 18 1 0 2 0 0 10 12 1 0 2 0 0 10 19 1 0 2 0 0 11 20 1 0 2 0 0 12 13 1 0 2 0 0 12 21 1 0 2 0 0 13 22 1 0 2 0 0 13 23 1 0 2 0 0 14 16 2 0 2 0 0 14 26 1 0 2 0 0 16 17 1 0 2 0 0 16 28 1 0 2 0 0 M END > CYTARABINE > 387 $$$$ edesign 42 44 0 0 0 0 0 0 0 0999 -0.0180 1.4786 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2677 2.2186 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1572 0.1079 -2.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6289 -0.6231 -1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1814 2.1408 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3480 1.8257 -0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 0.6716 -1.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6020 1.0869 1.2115 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4818 1.3793 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5820 -0.7433 1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3567 3.3516 0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3343 1.8292 1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7013 -2.0122 -1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5284 2.5654 -0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3012 -0.2610 1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4643 1.7268 2.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5143 -2.1239 0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5254 4.0763 0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6168 3.6733 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1296 -2.7504 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1879 3.2207 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0238 -0.1081 -1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8630 1.0161 -2.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0192 1.5756 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2777 0.3118 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 -0.2467 1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5018 3.6593 1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5385 2.8967 1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7969 1.6329 2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2009 -2.5105 -1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3897 2.2624 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2158 -0.8536 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5734 -0.7383 1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8910 -0.1913 2.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6260 2.7697 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4224 1.2086 2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9841 1.6768 3.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9639 -2.7134 1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5895 4.9512 1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5413 4.2290 0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1861 -3.8286 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 2 0 0 0 0 2 5 2 0 0 0 0 2 11 1 0 0 0 0 3 7 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 18 2 0 0 0 0 11 27 1 0 0 0 0 12 19 2 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 21 2 0 0 0 0 14 31 1 0 0 0 0 15 20 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > DOXEPIN > 388 $$$$ edesign 32 33 0 0 0 0 0 0 0 0 0 -0.0570 -3.0090 -0.3026 Cl 0 0 0 0 0 0 0 0 0 1.6440 -1.3872 1.0497 O 0 0 0 0 0 0 0 0 0 0.2002 1.4360 0.1089 N 0 0 0 0 0 0 0 0 0 -0.0064 -0.0168 0.0408 C 0 0 0 0 0 0 0 0 0 -1.5054 -0.3272 0.1098 C 0 0 0 0 0 0 0 0 0 -2.0488 0.0923 1.4767 C 0 0 0 0 0 0 0 0 0 -1.3852 -0.7390 2.5759 C 0 0 0 0 0 0 0 0 0 0.6771 -0.6827 1.2144 C 0 0 0 0 0 0 0 0 0 0.1183 -0.4440 2.5997 C 0 0 0 0 0 0 0 0 0 0.5618 -0.5489 -1.2495 C 0 0 0 0 0 0 0 0 0 0.5774 -1.9117 -1.4888 C 0 0 0 0 0 0 0 0 0 1.0622 0.3244 -2.1965 C 0 0 0 0 0 0 0 0 0 1.6511 1.6529 0.1846 C 0 0 0 0 0 0 0 0 0 1.0992 -2.3994 -2.6735 C 0 0 0 0 0 0 0 0 0 1.5832 -0.1637 -3.3806 C 0 0 0 0 0 0 0 0 0 1.6047 -1.5252 -3.6175 C 0 0 0 0 0 0 0 0 0 -2.0270 0.2231 -0.6732 H 0 0 0 0 0 0 0 0 0 -1.6620 -1.3966 -0.0311 H 0 0 0 0 0 0 0 0 0 -1.8359 1.1484 1.6427 H 0 0 0 0 0 0 0 0 0 -3.1267 -0.0673 1.5026 H 0 0 0 0 0 0 0 0 0 -1.8216 -0.4805 3.5407 H 0 0 0 0 0 0 0 0 0 -1.5447 -1.7987 2.3767 H 0 0 0 0 0 0 0 0 0 0.2832 0.5944 2.8871 H 0 0 0 0 0 0 0 0 0 0.6101 -1.1065 3.3120 H 0 0 0 0 0 0 0 0 0 -0.1036 1.8139 -0.7760 H 0 0 0 0 0 0 0 0 0 1.0460 1.3883 -2.0117 H 0 0 0 0 0 0 0 0 0 2.0630 1.0706 1.0089 H 0 0 0 0 0 0 0 0 0 2.1149 1.3380 -0.7501 H 0 0 0 0 0 0 0 0 0 1.8521 2.7112 0.3514 H 0 0 0 0 0 0 0 0 0 1.1120 -3.4630 -2.8606 H 0 0 0 0 0 0 0 0 0 1.9735 0.5193 -4.1206 H 0 0 0 0 0 0 0 0 0 2.0121 -1.9059 -4.5424 H 0 0 0 0 0 0 0 0 0 1 11 1 0 2 0 0 2 8 2 0 2 0 0 4 3 1 0 2 0 0 3 13 1 0 2 0 0 3 25 1 0 2 0 0 4 5 1 0 2 0 0 4 8 1 0 2 0 0 4 10 1 0 2 0 0 5 6 1 0 2 0 0 5 17 1 0 2 0 0 5 18 1 0 2 0 0 6 7 1 0 2 0 0 6 19 1 0 2 0 0 6 20 1 0 2 0 0 7 9 1 0 2 0 0 7 21 1 0 2 0 0 7 22 1 0 2 0 0 8 9 1 0 2 0 0 9 23 1 0 2 0 0 9 24 1 0 2 0 0 10 11 1 0 2 0 0 10 12 2 0 2 0 0 11 14 2 0 2 0 0 12 15 1 0 2 0 0 12 26 1 0 2 0 0 13 27 1 0 2 0 0 13 28 1 0 2 0 0 13 29 1 0 2 0 0 14 16 1 0 2 0 0 14 30 1 0 2 0 0 15 16 2 0 2 0 0 15 31 1 0 2 0 0 16 32 1 0 2 0 0 M END > KETAMINE > 389 $$$$ edesign 61 63 0 0 0 0 0 0 0 0999 -0.2037 1.0671 -0.6047 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 -0.2628 -0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9048 1.9258 -0.2278 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1823 -1.1540 -1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0454 -0.7452 -0.4076 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9121 2.1152 1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7468 3.2915 -0.9024 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3569 2.8636 1.7053 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9546 4.1421 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5091 3.9820 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4245 2.9782 3.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3733 4.1872 1.0813 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2786 5.1629 -1.4225 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6351 3.9080 0.3719 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9153 4.1148 3.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0169 1.9155 3.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5955 4.8567 1.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5209 5.9088 -1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3884 5.5266 -2.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9689 4.1929 5.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3973 5.2882 2.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 1.9880 5.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6293 5.3168 -2.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5188 6.7150 -2.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5299 3.1345 5.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4002 0.9432 6.1126 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5835 3.2139 7.3289 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8436 -0.0664 5.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 4.4942 7.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2256 2.3069 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8431 1.4690 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0646 -0.5442 -1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9207 -1.7112 -1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3937 -1.8513 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9367 1.1413 1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7884 2.6942 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6546 3.1562 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6332 4.9459 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3801 3.3575 -0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4021 1.0267 3.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7886 5.7333 0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4373 4.1673 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 6.9545 -1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8085 5.8397 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9837 5.7991 -3.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7502 4.6781 -2.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3546 5.0835 5.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3438 5.6467 3.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 6.0883 3.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3806 5.4620 -3.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5725 5.8158 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7245 4.2509 -1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1138 6.5381 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1234 7.6219 -2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 6.8316 -2.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0145 -0.3693 4.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6518 0.3284 4.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2028 -0.9287 5.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1957 4.6044 8.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4923 5.2759 7.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 4.5790 7.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 6 8 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 37 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 23 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 24 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 25 2 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > BENZQUINAMIDE > DISCONTINUED > 390 $$$$ edesign 21 22 0 0 0 0 0 0 0 0 0 -0.0177 1.4568 0.0101 O 0 0 0 0 0 0 0 0 0 1.9917 -1.4345 -0.0247 O 0 0 0 0 0 0 0 0 0 2.1086 0.8455 -0.0135 N 0 0 0 0 0 0 0 0 0 1.6514 3.1569 0.0028 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -0.6502 -0.5517 1.2453 C 0 0 0 0 0 0 0 0 0 1.4827 -0.3311 -0.0139 C 0 0 0 0 0 0 0 0 0 -1.3567 -1.7385 1.1897 C 0 0 0 0 0 0 0 0 0 -0.5373 0.1300 2.4426 C 0 0 0 0 0 0 0 0 0 1.2659 1.8529 -0.0001 C 0 0 0 0 0 0 0 0 0 -1.9551 -2.2408 2.3301 C 0 0 0 0 0 0 0 0 0 -1.1356 -0.3723 3.5830 C 0 0 0 0 0 0 0 0 0 -1.8466 -1.5564 3.5262 C 0 0 0 0 0 0 0 0 0 -0.4894 -0.3905 -0.8908 H 0 0 0 0 0 0 0 0 0 -1.4414 -2.2732 0.2551 H 0 0 0 0 0 0 0 0 0 0.0187 1.0549 2.4870 H 0 0 0 0 0 0 0 0 0 -2.5076 -3.1677 2.2865 H 0 0 0 0 0 0 0 0 0 -1.0471 0.1601 4.5185 H 0 0 0 0 0 0 0 0 0 -2.3144 -1.9487 4.4171 H 0 0 0 0 0 0 0 0 0 0.9833 3.8601 0.0127 H 0 0 0 0 0 0 0 0 0 2.5944 3.3839 -0.0049 H 0 0 0 0 0 0 0 0 0 1 5 1 0 2 0 0 1 10 1 0 2 0 0 2 7 2 0 2 0 0 3 7 1 0 2 0 0 3 10 2 0 2 0 0 4 10 1 0 2 0 0 4 20 1 0 2 0 0 4 21 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 14 1 0 2 0 0 6 8 2 0 2 0 0 6 9 1 0 2 0 0 8 11 1 0 2 0 0 8 15 1 0 2 0 0 9 12 2 0 2 0 0 9 16 1 0 2 0 0 11 13 2 0 2 0 0 11 17 1 0 2 0 0 12 13 1 0 2 0 0 12 18 1 0 2 0 0 13 19 1 0 2 0 0 M END > PEMOLINE > DISCONTINUED > 391 $$$$ edesign 28 29 0 0 0 0 0 0 0 0 0 1.7955 1.5298 -2.0244 Cl 0 0 0 0 0 0 0 0 0 -1.0764 2.0216 -2.4478 Cl 0 0 0 0 0 0 0 0 0 -0.9942 2.5445 2.6629 Cl 0 0 0 0 0 0 0 0 0 -0.1399 -4.4260 -0.9553 Cl 0 0 0 0 0 0 0 0 0 -0.0184 1.5028 0.0103 C 0 0 0 0 0 0 0 0 0 -0.0489 0.0157 -0.2320 C 0 0 0 0 0 0 0 0 0 1.0428 1.8237 1.0311 C 0 0 0 0 0 0 0 0 0 0.2987 2.2266 -1.2998 C 0 0 0 0 0 0 0 0 0 1.1259 -0.6671 -0.4863 C 0 0 0 0 0 0 0 0 0 -1.2509 -0.6660 -0.1943 C 0 0 0 0 0 0 0 0 0 0.6815 2.3071 2.2763 C 0 0 0 0 0 0 0 0 0 2.3766 1.6300 0.7258 C 0 0 0 0 0 0 0 0 0 1.0986 -2.0310 -0.7087 C 0 0 0 0 0 0 0 0 0 -1.2794 -2.0300 -0.4156 C 0 0 0 0 0 0 0 0 0 1.6561 2.6015 3.2128 C 0 0 0 0 0 0 0 0 0 3.3502 1.9240 1.6624 C 0 0 0 0 0 0 0 0 0 -0.1048 -2.7129 -0.6762 C 0 0 0 0 0 0 0 0 0 2.9903 2.4127 2.9042 C 0 0 0 0 0 0 0 0 0 -0.9897 1.8306 0.3806 H 0 0 0 0 0 0 0 0 0 0.4511 3.2875 -1.1011 H 0 0 0 0 0 0 0 0 0 2.0652 -0.1347 -0.5116 H 0 0 0 0 0 0 0 0 0 -2.1679 -0.1326 0.0085 H 0 0 0 0 0 0 0 0 0 2.6584 1.2485 -0.2445 H 0 0 0 0 0 0 0 0 0 2.0164 -2.5643 -0.9080 H 0 0 0 0 0 0 0 0 0 -2.2186 -2.5624 -0.3861 H 0 0 0 0 0 0 0 0 0 1.3747 2.9792 4.1847 H 0 0 0 0 0 0 0 0 0 4.3924 1.7718 1.4236 H 0 0 0 0 0 0 0 0 0 3.7513 2.6425 3.6353 H 0 0 0 0 0 0 0 0 0 1 8 1 0 2 0 0 2 8 1 0 2 0 0 3 11 1 0 2 0 0 4 17 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 8 1 0 2 0 0 5 19 1 0 2 0 0 6 9 2 0 2 0 0 6 10 1 0 2 0 0 7 11 1 0 2 0 0 7 12 2 0 2 0 0 8 20 1 0 2 0 0 9 13 1 0 2 0 0 9 21 1 0 2 0 0 10 14 2 0 2 0 0 10 22 1 0 2 0 0 11 15 2 0 2 0 0 12 16 1 0 2 0 0 12 23 1 0 2 0 0 13 17 2 0 2 0 0 13 24 1 0 2 0 0 14 17 1 0 2 0 0 14 25 1 0 2 0 0 15 18 1 0 2 0 0 15 26 1 0 2 0 0 16 18 2 0 2 0 0 16 27 1 0 2 0 0 18 28 1 0 2 0 0 M END > MITOTANE > 392 $$$$ edesign 67 71 0 0 0 0 0 0 0 0 0 -3.4343 0.8379 -3.2234 F 0 0 0 0 0 0 0 0 0 -1.6610 -1.6681 -6.3284 F 0 0 0 0 0 0 0 0 0 -1.0008 1.7062 0.6990 O 0 0 0 0 0 0 0 0 0 1.0280 1.4003 -0.3054 O 0 0 0 0 0 0 0 0 0 -4.2533 -1.8114 -0.8905 O 0 0 0 0 0 0 0 0 0 -0.1939 -1.3070 2.2622 O 0 0 0 0 0 0 0 0 0 -1.7554 -0.6242 4.2482 O 0 0 0 0 0 0 0 0 0 -6.2406 -0.5208 -7.1697 O 0 0 0 0 0 0 0 0 0 -3.1944 0.6746 5.3094 O 0 0 0 0 0 0 0 0 0 -1.8711 -0.3333 -0.2976 C 0 0 0 0 0 0 0 0 0 -1.2357 -0.1451 -1.7009 C 0 0 0 0 0 0 0 0 0 -2.0186 -1.0123 -2.6704 C 0 0 0 0 0 0 0 0 0 -0.8368 0.2762 0.6408 C 0 0 0 0 0 0 0 0 0 -3.4547 -0.4674 -2.7204 C 0 0 0 0 0 0 0 0 0 0.5338 0.0661 -0.0686 C 0 0 0 0 0 0 0 0 0 0.2126 -0.5761 -1.4458 C 0 0 0 0 0 0 0 0 0 -3.2329 0.3340 -0.3277 C 0 0 0 0 0 0 0 0 0 -4.1047 -0.4632 -1.3403 C 0 0 0 0 0 0 0 0 0 -4.2911 -1.3521 -3.6498 C 0 0 0 0 0 0 0 0 0 -1.3902 -0.9291 -4.0632 C 0 0 0 0 0 0 0 0 0 -2.0290 -1.8250 0.0040 C 0 0 0 0 0 0 0 0 0 -2.1590 -1.8333 -5.0315 C 0 0 0 0 0 0 0 0 0 -0.8857 -0.3497 2.0108 C 0 0 0 0 0 0 0 0 0 0.3445 2.2287 0.6583 C 0 0 0 0 0 0 0 0 0 -3.6222 -1.4342 -4.9901 C 0 0 0 0 0 0 0 0 0 -4.3194 -2.7607 -3.0531 C 0 0 0 0 0 0 0 0 0 -5.7001 -0.8701 -3.7082 C 0 0 0 0 0 0 0 0 0 -1.7978 0.2190 3.0669 C 0 0 0 0 0 0 0 0 0 0.3364 3.6875 0.1973 C 0 0 0 0 0 0 0 0 0 1.0064 2.1057 2.0322 C 0 0 0 0 0 0 0 0 0 -4.2461 -1.1626 -6.1277 C 0 0 0 0 0 0 0 0 0 -6.3410 -0.5875 -4.8314 C 0 0 0 0 0 0 0 0 0 -5.6550 -0.7396 -6.1256 C 0 0 0 0 0 0 0 0 0 -2.4941 -0.3100 5.3240 C 0 0 0 0 0 0 0 0 0 -2.4501 -1.1851 6.5501 C 0 0 0 0 0 0 0 0 0 -1.2843 0.9008 -2.0040 H 0 0 0 0 0 0 0 0 0 -2.0282 -2.0433 -2.3168 H 0 0 0 0 0 0 0 0 0 1.2233 -0.5327 0.5265 H 0 0 0 0 0 0 0 0 0 0.2872 -1.6621 -1.3911 H 0 0 0 0 0 0 0 0 0 0.8734 -0.1820 -2.2180 H 0 0 0 0 0 0 0 0 0 -3.6893 0.2910 0.6612 H 0 0 0 0 0 0 0 0 0 -3.1309 1.3715 -0.6457 H 0 0 0 0 0 0 0 0 0 -5.0895 -0.0017 -1.4122 H 0 0 0 0 0 0 0 0 0 -1.4311 0.1006 -4.4186 H 0 0 0 0 0 0 0 0 0 -0.3508 -1.2532 -4.0121 H 0 0 0 0 0 0 0 0 0 -1.0515 -2.2583 0.2160 H 0 0 0 0 0 0 0 0 0 -2.6790 -1.9539 0.8694 H 0 0 0 0 0 0 0 0 0 -2.4689 -2.3255 -0.8586 H 0 0 0 0 0 0 0 0 0 -2.0521 -2.8743 -4.7263 H 0 0 0 0 0 0 0 0 0 -5.0554 -2.8003 -2.2500 H 0 0 0 0 0 0 0 0 0 -4.5884 -3.4783 -3.8281 H 0 0 0 0 0 0 0 0 0 -3.3347 -3.0069 -2.6559 H 0 0 0 0 0 0 0 0 0 -6.2313 -0.7439 -2.7764 H 0 0 0 0 0 0 0 0 0 -4.6664 -1.7708 -0.0172 H 0 0 0 0 0 0 0 0 0 -2.8177 0.2570 2.6841 H 0 0 0 0 0 0 0 0 0 -1.4696 1.2254 3.3269 H 0 0 0 0 0 0 0 0 0 -0.2553 4.2846 0.8911 H 0 0 0 0 0 0 0 0 0 1.3582 4.0662 0.1720 H 0 0 0 0 0 0 0 0 0 -0.0994 3.7511 -0.7998 H 0 0 0 0 0 0 0 0 0 1.1396 1.0523 2.2784 H 0 0 0 0 0 0 0 0 0 1.9777 2.6000 2.0131 H 0 0 0 0 0 0 0 0 0 0.3735 2.5773 2.7839 H 0 0 0 0 0 0 0 0 0 -3.7154 -1.2524 -7.0640 H 0 0 0 0 0 0 0 0 0 -7.3651 -0.2463 -4.7987 H 0 0 0 0 0 0 0 0 0 -1.7691 -2.0185 6.3773 H 0 0 0 0 0 0 0 0 0 -2.1007 -0.6008 7.4012 H 0 0 0 0 0 0 0 0 0 -3.4487 -1.5691 6.7584 H 0 0 0 0 0 0 0 0 0 14 1 1 0 2 0 0 22 2 1 0 2 0 0 3 13 1 0 2 0 0 3 24 1 0 2 0 0 4 15 1 0 2 0 0 4 24 1 0 2 0 0 18 5 1 0 2 0 0 5 54 1 0 2 0 0 6 23 2 0 2 0 0 7 28 1 0 2 0 0 7 34 1 0 2 0 0 8 33 2 0 2 0 0 9 34 2 0 2 0 0 10 11 1 0 2 0 0 10 13 1 0 2 0 0 10 17 1 0 2 0 0 10 21 1 0 2 0 0 11 12 1 0 2 0 0 11 16 1 0 2 0 0 11 36 1 0 2 0 0 12 14 1 0 2 0 0 12 20 1 0 2 0 0 12 37 1 0 2 0 0 13 15 1 0 2 0 0 13 23 1 0 2 0 0 14 18 1 0 2 0 0 14 19 1 0 2 0 0 15 16 1 0 2 0 0 15 38 1 0 2 0 0 16 39 1 0 2 0 0 16 40 1 0 2 0 0 17 18 1 0 2 0 0 17 41 1 0 2 0 0 17 42 1 0 2 0 0 18 43 1 0 2 0 0 19 25 1 0 2 0 0 19 26 1 0 2 0 0 19 27 1 0 2 0 0 20 22 1 0 2 0 0 20 44 1 0 2 0 0 20 45 1 0 2 0 0 21 46 1 0 2 0 0 21 47 1 0 2 0 0 21 48 1 0 2 0 0 22 25 1 0 2 0 0 22 49 1 0 2 0 0 23 28 1 0 2 0 0 24 29 1 0 2 0 0 24 30 1 0 2 0 0 25 31 2 0 2 0 0 26 50 1 0 2 0 0 26 51 1 0 2 0 0 26 52 1 0 2 0 0 27 32 2 0 2 0 0 27 53 1 0 2 0 0 28 55 1 0 2 0 0 28 56 1 0 2 0 0 29 57 1 0 2 0 0 29 58 1 0 2 0 0 29 59 1 0 2 0 0 30 60 1 0 2 0 0 30 61 1 0 2 0 0 30 62 1 0 2 0 0 31 33 1 0 2 0 0 31 63 1 0 2 0 0 32 33 1 0 2 0 0 32 64 1 0 2 0 0 34 35 1 0 2 0 0 35 65 1 0 2 0 0 35 66 1 0 2 0 0 35 67 1 0 2 0 0 M END > FLUOCINONIDE > 393 $$$$ edesign 25 25 0 0 0 0 0 0 0 0 0 -0.0164 1.3557 0.0095 O 0 0 0 0 0 0 0 0 0 -1.1649 -5.3136 4.0648 O 0 0 0 0 0 0 0 0 0 -0.0209 -0.0116 -2.3816 O 0 0 0 0 0 0 0 0 0 -1.4976 -3.4896 5.2672 O 0 0 0 0 0 0 0 0 0 -2.0415 -1.8530 3.2474 N 0 0 0 0 0 0 0 0 0 0.0639 -2.8475 2.4887 C 0 0 0 0 0 0 0 0 0 -1.3707 -3.1240 2.9429 C 0 0 0 0 0 0 0 0 0 0.0412 -2.0870 1.1879 C 0 0 0 0 0 0 0 0 0 0.0229 -0.7048 1.1973 C 0 0 0 0 0 0 0 0 0 0.0445 -2.7733 -0.0123 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -1.3491 -3.9888 4.1769 C 0 0 0 0 0 0 0 0 0 0.0237 -2.0803 -1.2083 C 0 0 0 0 0 0 0 0 0 -0.0004 -0.6948 -1.2060 C 0 0 0 0 0 0 0 0 0 0.5773 -2.2557 3.2466 H 0 0 0 0 0 0 0 0 0 0.5890 -3.7923 2.3482 H 0 0 0 0 0 0 0 0 0 -1.9107 -3.6385 2.1481 H 0 0 0 0 0 0 0 0 0 0.0246 -0.1711 2.1362 H 0 0 0 0 0 0 0 0 0 0.0636 -3.8531 -0.0155 H 0 0 0 0 0 0 0 0 0 0.0267 -2.6187 -2.1445 H 0 0 0 0 0 0 0 0 0 -1.5101 -1.4139 3.9841 H 0 0 0 0 0 0 0 0 0 -1.9416 -1.2694 2.4304 H 0 0 0 0 0 0 0 0 0 0.9054 1.6478 0.0023 H 0 0 0 0 0 0 0 0 0 -1.1510 -5.8685 4.8567 H 0 0 0 0 0 0 0 0 0 0.9006 0.1411 -2.6322 H 0 0 0 0 0 0 0 0 0 1 11 1 0 2 0 0 1 23 1 0 2 0 0 2 12 1 0 2 0 0 2 24 1 0 2 0 0 3 14 1 0 2 0 0 3 25 1 0 2 0 0 4 12 2 0 2 0 0 7 5 1 0 2 0 0 5 21 1 0 2 0 0 5 22 1 0 2 0 0 6 7 1 0 2 0 0 6 8 1 0 2 0 0 6 15 1 0 2 0 0 6 16 1 0 2 0 0 7 12 1 0 2 0 0 7 17 1 0 2 0 0 8 9 2 0 2 0 0 8 10 1 0 2 0 0 9 11 1 0 2 0 0 9 18 1 0 2 0 0 10 13 2 0 2 0 0 10 19 1 0 2 0 0 11 14 2 0 2 0 0 13 14 1 0 2 0 0 13 20 1 0 2 0 0 M END > LEVODOPA > 394 $$$$ edesign 50 50 0 0 0 0 0 0 0 0999 V2000 -2.0957 1.9828 2.3497 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9318 0.4865 1.1848 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8046 -9.2535 -2.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8068 -10.4085 -2.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1065 -9.8981 -1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7118 -8.5900 -0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8403 -9.5925 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6146 -8.7371 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4286 -9.7931 -2.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2631 -8.2300 -3.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5928 -7.7589 -0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4004 -8.0050 1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7790 -6.4671 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6725 -5.6650 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2802 -6.2384 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8594 -4.3680 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7522 -3.5360 0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9357 -2.2663 1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8286 -1.4345 1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4366 -1.9422 1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0119 -0.1663 1.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 0.7704 1.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0074 -10.7643 -3.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3995 -11.2201 -1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4307 -8.9907 -2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8788 -10.6630 -1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6972 -9.0660 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6917 -10.5268 0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5123 -10.3553 -3.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7383 -8.9611 -2.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0549 -10.4474 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2460 -7.8475 -2.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5503 -7.4063 -3.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3196 -8.7071 -4.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5923 -8.1528 -0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7889 -6.9902 1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9230 -8.5271 2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3345 -7.9681 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7767 -6.0562 -0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -6.0510 -0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6582 -5.7662 0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3213 -7.3127 0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8598 -3.9814 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7546 -3.8999 0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9333 -1.9025 1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7081 -1.1992 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2746 -2.8721 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3204 -2.1224 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9622 0.1203 2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2734 2.4642 2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 50 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 M END > TRETINOIN > 395 $$$$ edesign 28 29 0 0 0 0 0 0 0 0 0 -2.6320 -0.1149 -4.0061 F 0 0 0 0 0 0 0 0 0 -0.0174 1.4332 0.0099 O 0 0 0 0 0 0 0 0 0 3.4424 0.7862 -0.7056 O 0 0 0 0 0 0 0 0 0 0.8301 4.1958 0.4107 O 0 0 0 0 0 0 0 0 0 -1.7670 -1.7839 0.9395 O 0 0 0 0 0 0 0 0 0 -4.2276 -1.9251 -2.7529 O 0 0 0 0 0 0 0 0 0 -1.1397 -0.5136 -0.7615 N 0 0 0 0 0 0 0 0 0 -3.0294 -1.8921 -0.8764 N 0 0 0 0 0 0 0 0 0 2.0444 0.8904 -0.9828 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.3184 -0.4407 -0.6698 C 0 0 0 0 0 0 0 0 0 1.3576 1.8735 -0.0008 C 0 0 0 0 0 0 0 0 0 1.4593 3.3100 -0.5175 C 0 0 0 0 0 0 0 0 0 -1.9725 -1.4077 -0.1984 C 0 0 0 0 0 0 0 0 0 -1.3530 -0.0706 -2.0411 C 0 0 0 0 0 0 0 0 0 -2.4062 -0.5406 -2.7440 C 0 0 0 0 0 0 0 0 0 -3.2716 -1.4863 -2.1392 C 0 0 0 0 0 0 0 0 0 1.8760 1.1914 -2.0168 H 0 0 0 0 0 0 0 0 0 -0.0379 -0.3809 1.0240 H 0 0 0 0 0 0 0 0 0 1.1139 -0.9891 -1.5893 H 0 0 0 0 0 0 0 0 0 1.9124 -1.0477 0.0135 H 0 0 0 0 0 0 0 0 0 1.7950 1.7905 0.9941 H 0 0 0 0 0 0 0 0 0 0.9622 3.3843 -1.4847 H 0 0 0 0 0 0 0 0 0 2.5088 3.5835 -0.6265 H 0 0 0 0 0 0 0 0 0 3.7914 0.0950 -1.2849 H 0 0 0 0 0 0 0 0 0 -0.6826 0.6507 -2.4847 H 0 0 0 0 0 0 0 0 0 -3.6194 -2.5363 -0.4547 H 0 0 0 0 0 0 0 0 0 0.9164 5.0880 0.0481 H 0 0 0 0 0 0 0 0 0 1 16 1 0 2 0 0 2 10 1 0 2 0 0 2 12 1 0 2 0 0 9 3 1 0 2 0 0 3 25 1 0 2 0 0 4 13 1 0 2 0 0 4 28 1 0 2 0 0 5 14 2 0 2 0 0 6 17 2 0 2 0 0 10 7 1 0 2 0 0 7 14 1 0 2 0 0 7 15 1 0 2 0 0 8 14 1 0 2 0 0 8 17 1 0 2 0 0 8 27 1 0 2 0 0 9 11 1 0 2 0 0 9 12 1 0 2 0 0 9 18 1 0 2 0 0 10 11 1 0 2 0 0 10 19 1 0 2 0 0 11 20 1 0 2 0 0 11 21 1 0 2 0 0 12 13 1 0 2 0 0 12 22 1 0 2 0 0 13 23 1 0 2 0 0 13 24 1 0 2 0 0 15 16 2 0 2 0 0 15 26 1 0 2 0 0 16 17 1 0 2 0 0 M END > FLOXURIDINE > 396 $$$$ edesign 18 18 0 0 0 0 0 0 0 0999 V2000 1.5027 6.5302 0.0228 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.7062 0.1304 0.0298 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7422 -2.9136 -0.0539 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0617 -4.5079 -0.0243 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 1.3552 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1903 -0.7154 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -0.6817 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2282 -2.0645 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1697 -2.0975 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0383 -2.7721 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3459 1.7868 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3945 3.2580 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4333 4.4314 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1398 -0.1300 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0969 -2.6511 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8559 1.4020 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 1.4115 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 7 1 0 0 0 0 3 9 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 14 3 0 0 0 0 M END > HALOPROGIN > DISCONTINUED > 397 $$$$ edesign 39 39 0 0 0 0 0 0 0 0999 -0.2674 1.3998 0.5862 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0193 -0.0731 0.2548 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0471 2.0543 1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8051 2.1051 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3338 -0.7276 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5265 -0.7892 1.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7779 3.4916 1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0456 2.7110 -0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0537 2.1501 -1.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0814 -2.1196 -0.5705 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 3.3602 -1.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5441 2.7964 -2.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3867 -2.7927 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5912 -2.0828 -1.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7601 3.9574 -1.6682 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7868 3.3990 -2.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9918 1.4727 1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 -0.1460 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4810 1.4902 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 2.0608 0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0382 -0.7084 0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7533 -0.1804 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1441 -0.6211 2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5971 -1.8583 1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 -0.3984 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7144 3.9579 1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3439 4.0557 0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0836 3.4852 2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6303 2.6790 0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9181 1.6799 -1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 2.8301 -3.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2624 -3.8087 -0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8036 -2.8253 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0625 -2.2437 -1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3253 -1.4944 -2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3884 -3.0980 -2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3467 -1.6284 -2.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6156 4.8684 -1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1695 3.9038 -3.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 17 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 18 1 0 0 0 0 3 7 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 9 12 2 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 M END > TAPENTADOL > 398 $$$$ edesign 25 24 0 0 0 0 0 0 0 0 0 -0.2560 1.7018 0.0412 O 0 0 0 0 0 0 0 0 0 1.9524 1.9136 0.0993 O 0 0 0 0 0 0 0 0 0 -2.1919 -0.0925 -1.2298 N 0 3 0 0 0 0 0 0 0 0.7758 3.7940 -0.0021 N 0 0 0 0 0 0 0 0 0 -1.5674 -0.3499 0.0746 C 0 0 0 0 0 0 0 0 0 -1.3165 -0.5914 -2.2988 C 0 0 0 0 0 0 0 0 0 -3.4877 -0.7812 -1.2967 C 0 0 0 0 0 0 0 0 0 -2.3960 1.3524 -1.3984 C 0 0 0 0 0 0 0 0 0 -0.1617 0.2539 0.0951 C 0 0 0 0 0 0 0 0 0 0.8633 2.4500 0.0480 C 0 0 0 0 0 0 0 0 0 -2.1694 0.1043 0.8616 H 0 0 0 0 0 0 0 0 0 -1.5034 -1.4252 0.2410 H 0 0 0 0 0 0 0 0 0 -1.1650 -1.6636 -2.1737 H 0 0 0 0 0 0 0 0 0 -1.7799 -0.4004 -3.2667 H 0 0 0 0 0 0 0 0 0 -0.3549 -0.0804 -2.2492 H 0 0 0 0 0 0 0 0 0 -4.1373 -0.4110 -0.5036 H 0 0 0 0 0 0 0 0 0 -3.9511 -0.5902 -2.2647 H 0 0 0 0 0 0 0 0 0 -3.3363 -1.8533 -1.1716 H 0 0 0 0 0 0 0 0 0 -1.4306 1.8443 -1.5173 H 0 0 0 0 0 0 0 0 0 -3.0068 1.5323 -2.2831 H 0 0 0 0 0 0 0 0 0 -2.9021 1.7528 -0.5200 H 0 0 0 0 0 0 0 0 0 0.4009 -0.1060 -0.7664 H 0 0 0 0 0 0 0 0 0 0.3480 -0.0431 1.0117 H 0 0 0 0 0 0 0 0 0 -0.0936 4.2222 -0.0430 H 0 0 0 0 0 0 0 0 0 1.5821 4.3331 0.0029 H 0 0 0 0 0 0 0 0 0 1 9 1 0 2 0 0 1 10 1 0 2 0 0 2 10 2 0 2 0 0 3 5 1 0 2 0 0 3 6 1 0 2 0 0 3 7 1 0 2 0 0 3 8 1 0 2 0 0 4 10 1 0 2 0 0 4 24 1 0 2 0 0 4 25 1 0 2 0 0 5 9 1 0 2 0 0 5 11 1 0 2 0 0 5 12 1 0 2 0 0 6 13 1 0 2 0 0 6 14 1 0 2 0 0 6 15 1 0 2 0 0 7 16 1 0 2 0 0 7 17 1 0 2 0 0 7 18 1 0 2 0 0 8 19 1 0 2 0 0 8 20 1 0 2 0 0 8 21 1 0 2 0 0 9 22 1 0 2 0 0 9 23 1 0 2 0 0 M END > CARBACHOL > 399 $$$$ edesign 60 63 0 0 0 0 0 0 0 0999 -0.0185 1.6045 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0088 0.0975 -0.0964 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7817 -1.8256 0.4125 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1921 -2.1967 0.8580 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4978 0.2208 -0.0850 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4133 1.7192 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2733 -0.4000 0.6064 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7276 -0.2904 0.6406 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2393 2.3473 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1965 2.2724 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6393 -2.4441 1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0524 -0.9376 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2046 -2.5166 2.2743 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3285 -1.9231 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0771 0.1550 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2268 -0.4643 0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7029 -3.3651 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3676 -2.7692 2.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4281 1.5994 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3925 -2.8267 2.2578 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3870 -3.1737 -0.9215 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4618 2.2373 -0.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4811 0.0938 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0231 -0.3548 -1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6129 -2.1326 -1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2068 3.8520 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3950 -2.9811 4.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3601 -4.7725 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5349 -0.0869 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2566 -0.0653 1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6613 -0.0648 1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3237 2.2985 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1881 3.3519 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6804 -3.5303 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7019 -2.1470 2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5326 -0.6052 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8050 -1.1562 -0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4860 -2.3215 1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2576 -2.2641 -0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0492 0.1627 -1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3560 1.1352 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2256 -1.5520 0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 -0.1651 1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5181 -0.2489 -1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3682 -0.2507 0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9081 0.0446 -2.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0428 -1.4437 -1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8716 0.0126 -2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3940 -1.6254 -1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6882 -3.2081 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6363 -1.7830 -1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2264 4.2363 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6946 4.2492 -0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 4.1588 0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2577 -4.0400 4.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3546 -2.6495 4.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5925 -2.4071 4.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6665 -4.7444 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8965 -5.2957 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2693 -5.2954 0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 7 1 0 0 0 0 2 16 1 0 0 0 0 2 24 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 5 29 1 0 0 0 0 6 9 2 0 0 0 0 6 32 1 0 0 0 0 7 14 1 0 0 0 0 7 30 1 0 0 0 0 8 15 1 0 0 0 0 8 31 1 0 0 0 0 9 26 1 0 0 0 0 10 19 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 18 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 23 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 21 2 0 0 0 0 17 28 1 0 0 0 0 18 20 2 0 0 0 0 18 27 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 M END > MEGESTROL ACETATE > 400 $$$$ edesign 50 53 0 0 0 0 0 0 0 0999 -0.0180 1.4727 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5366 -0.2263 -2.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 1.2907 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6796 -1.2176 -3.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0470 -1.6193 -2.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0049 -0.1095 -2.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 2.0910 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3255 0.0149 0.6357 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1644 -2.3936 -3.4732 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2159 -0.6490 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9287 -2.6382 -3.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1548 -1.1034 -3.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7169 1.9078 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1517 -0.7394 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7459 -1.9164 -2.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7976 0.7395 -2.5812 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0485 2.1229 0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8110 1.1728 0.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.8974 -2.1666 -3.5879 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3252 -0.1034 -0.5343 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8933 -0.9188 -1.8607 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8329 3.0762 -0.0875 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6949 -0.0516 -2.9482 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6517 -0.4636 -1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2977 -1.1171 -0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6626 -1.5392 -1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4875 -3.9609 -2.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2515 -2.0440 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1125 0.2076 0.0937 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1170 -2.7609 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2127 -4.2477 -2.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0851 -2.1217 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3362 -3.2375 -2.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5155 0.8216 -2.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 3.1371 -0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6888 1.5757 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8606 -2.0921 -3.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5445 0.2562 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9880 -1.7024 -1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3846 -1.7704 0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8364 -2.2081 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2702 -2.1098 -2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1519 -4.7653 -3.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1765 -2.5647 0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1935 -0.4633 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1648 -3.8390 -0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8910 -5.2769 -2.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9677 -2.7000 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3361 -3.4797 -1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 1 18 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 17 2 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 7 2 0 0 0 0 5 11 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 12 2 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 29 1 0 0 0 0 12 28 1 0 0 0 0 13 20 1 0 0 0 0 13 24 2 0 0 0 0 14 19 1 0 0 0 0 14 23 2 0 0 0 0 15 21 1 0 0 0 0 15 33 2 0 0 0 0 16 22 1 0 0 0 0 16 34 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 30 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 32 2 0 0 0 0 28 44 1 0 0 0 0 29 31 2 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 31 33 1 0 0 0 0 31 47 1 0 0 0 0 32 34 1 0 0 0 0 32 48 1 0 0 0 0 33 49 1 0 0 0 0 34 50 1 0 0 0 0 M END > CROMOLYN > 401 $$$$ edesign 21 22 0 0 0 0 0 0 0 0999 V2000 -0.9889 1.1805 5.3558 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1274 2.2589 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3423 3.2276 -0.0112 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 1.8685 -1.3036 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9547 1.8821 1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0302 2.7471 1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9194 2.6676 -1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6332 1.4021 2.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7844 3.1244 2.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3884 1.7820 3.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4606 2.6420 3.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6886 3.0156 -2.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9013 4.0182 -0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2043 0.7316 2.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6227 3.7945 2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0476 2.9364 4.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2517 3.9014 -2.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6420 2.1813 -3.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7286 3.2157 -2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 9 2 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 M END > DIAZOXIDE > 402 $$$$ edesign 13 13 0 0 0 0 0 0 0 0999 V2000 1.2886 -2.0058 -0.0206 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1118 3.2692 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 1.3616 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1694 -0.7186 0.0089 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3152 1.4241 -0.0128 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 -0.6562 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1405 2.0495 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3897 0.1032 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8628 1.8354 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3536 -0.3837 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 -0.2541 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1460 -1.6883 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 9 11 1 0 0 0 0 M END > FLUCYTOSINE > 403 $$$$ edesign 62 66 0 0 0 0 0 0 0 0 0 -1.1218 1.8394 0.7999 O 0 0 0 0 0 0 0 0 0 0.8642 1.2764 -0.1784 O 0 0 0 0 0 0 0 0 0 -4.7464 -1.3173 -0.6790 O 0 0 0 0 0 0 0 0 0 -0.6477 -1.1809 2.4742 O 0 0 0 0 0 0 0 0 0 -1.9590 -0.1311 4.4680 O 0 0 0 0 0 0 0 0 0 -6.5473 -0.0598 -7.0280 O 0 0 0 0 0 0 0 0 0 -2.2094 -0.1241 -0.1340 C 0 0 0 0 0 0 0 0 0 -1.5519 -0.0554 -1.5381 C 0 0 0 0 0 0 0 0 0 -2.4227 -0.8631 -2.4837 C 0 0 0 0 0 0 0 0 0 -1.1174 0.3989 0.7910 C 0 0 0 0 0 0 0 0 0 -3.7893 -0.1645 -2.5626 C 0 0 0 0 0 0 0 0 0 0.2241 0.0141 0.0994 C 0 0 0 0 0 0 0 0 0 -0.1613 -0.6352 -1.2579 C 0 0 0 0 0 0 0 0 0 -3.4887 0.6885 -0.1965 C 0 0 0 0 0 0 0 0 0 -4.4288 -0.0192 -1.1852 C 0 0 0 0 0 0 0 0 0 -4.7153 -0.9824 -3.4680 C 0 0 0 0 0 0 0 0 0 -1.7839 -0.8977 -3.8738 C 0 0 0 0 0 0 0 0 0 -2.5329 -1.5779 0.2163 C 0 0 0 0 0 0 0 0 0 -2.6448 -1.7437 -4.8169 C 0 0 0 0 0 0 0 0 0 0.2733 2.2079 0.7517 C 0 0 0 0 0 0 0 0 0 -1.2404 -0.1704 2.1809 C 0 0 0 0 0 0 0 0 0 -4.0547 -1.1837 -4.7998 C 0 0 0 0 0 0 0 0 0 -4.9019 -2.3580 -2.8246 C 0 0 0 0 0 0 0 0 0 -6.0619 -0.3495 -3.5529 C 0 0 0 0 0 0 0 0 0 -2.1032 0.5212 3.2048 C 0 0 0 0 0 0 0 0 0 0.4290 3.6420 0.2419 C 0 0 0 0 0 0 0 0 0 0.9123 2.0594 2.1339 C 0 0 0 0 0 0 0 0 0 -4.6405 -0.8836 -5.9504 C 0 0 0 0 0 0 0 0 0 -6.6632 -0.0358 -4.6896 C 0 0 0 0 0 0 0 0 0 -5.9938 -0.3073 -5.9729 C 0 0 0 0 0 0 0 0 0 -1.4831 0.9785 -1.8764 H 0 0 0 0 0 0 0 0 0 -2.5480 -1.8741 -2.0958 H 0 0 0 0 0 0 0 0 0 -3.6618 0.8236 -3.0047 H 0 0 0 0 0 0 0 0 0 0.8406 -0.6368 0.7193 H 0 0 0 0 0 0 0 0 0 -0.2078 -1.7203 -1.1663 H 0 0 0 0 0 0 0 0 0 0.5419 -0.3433 -2.0379 H 0 0 0 0 0 0 0 0 0 -3.9506 0.7302 0.7899 H 0 0 0 0 0 0 0 0 0 -3.2711 1.6970 -0.5484 H 0 0 0 0 0 0 0 0 0 -5.3471 0.5605 -1.2785 H 0 0 0 0 0 0 0 0 0 -1.7090 0.1174 -4.2638 H 0 0 0 0 0 0 0 0 0 -0.7871 -1.3331 -3.8041 H 0 0 0 0 0 0 0 0 0 -1.6096 -2.1112 0.4424 H 0 0 0 0 0 0 0 0 0 -3.1901 -1.6046 1.0855 H 0 0 0 0 0 0 0 0 0 -3.0295 -2.0535 -0.6294 H 0 0 0 0 0 0 0 0 0 -2.2412 -1.6933 -5.8282 H 0 0 0 0 0 0 0 0 0 -2.6558 -2.7789 -4.4758 H 0 0 0 0 0 0 0 0 0 -5.6253 -2.2842 -2.0125 H 0 0 0 0 0 0 0 0 0 -5.2657 -3.0626 -3.5724 H 0 0 0 0 0 0 0 0 0 -3.9475 -2.7071 -2.4303 H 0 0 0 0 0 0 0 0 0 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2 0 0 14 37 1 0 2 0 0 14 38 1 0 2 0 0 15 39 1 0 2 0 0 16 22 1 0 2 0 0 16 23 1 0 2 0 0 16 24 1 0 2 0 0 17 19 1 0 2 0 0 17 40 1 0 2 0 0 17 41 1 0 2 0 0 18 42 1 0 2 0 0 18 43 1 0 2 0 0 18 44 1 0 2 0 0 19 22 1 0 2 0 0 19 45 1 0 2 0 0 19 46 1 0 2 0 0 20 26 1 0 2 0 0 20 27 1 0 2 0 0 21 25 1 0 2 0 0 22 28 2 0 2 0 0 23 47 1 0 2 0 0 23 48 1 0 2 0 0 23 49 1 0 2 0 0 24 29 2 0 2 0 0 24 50 1 0 2 0 0 25 52 1 0 2 0 0 25 53 1 0 2 0 0 26 54 1 0 2 0 0 26 55 1 0 2 0 0 26 56 1 0 2 0 0 27 57 1 0 2 0 0 27 58 1 0 2 0 0 27 59 1 0 2 0 0 28 30 1 0 2 0 0 28 60 1 0 2 0 0 29 30 1 0 2 0 0 29 61 1 0 2 0 0 M END > DESONIDE > 404 $$$$ edesign 101106 0 0 0 0 0 0 0 0999 -0.9094 1.2406 0.0896 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6805 1.6819 -1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 -5.0765 7.3410 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7532 -5.7445 8.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2299 -5.5821 4.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9032 -6.0882 6.3522 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6001 -6.3493 6.4634 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3642 -5.0502 6.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4662 -4.2831 4.6796 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0373 -4.5447 4.7926 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8034 -3.2476 4.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4753 -2.7402 3.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7921 -3.7801 3.2727 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0265 -2.4736 3.0119 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6531 -2.9971 1.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2974 -3.5903 3.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9001 -1.6868 1.6119 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3827 -2.0162 1.6101 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2239 -0.6804 1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7394 -0.2177 0.0405 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0938 -0.9203 0.3080 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1508 0.0643 0.4555 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2309 -0.7799 2.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8795 -3.2279 5.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9916 -7.3485 5.4854 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3921 -4.2628 6.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8629 -3.2604 7.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6937 -2.3517 8.2419 C 0 0 0 0 0 0 0 0 0 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44 2 0 2 0 0 41 45 1 0 2 0 0 44 47 1 0 2 0 0 44 84 1 0 2 0 0 45 48 2 0 2 0 0 45 85 1 0 2 0 0 46 86 1 0 2 0 0 46 87 1 0 2 0 0 46 88 1 0 2 0 0 47 51 2 0 2 0 0 47 91 1 0 2 0 0 48 51 1 0 2 0 0 48 92 1 0 2 0 0 49 52 1 0 2 0 0 49 53 1 0 2 0 0 49 54 1 0 2 0 0 49 93 1 0 2 0 0 51 95 1 0 2 0 0 52 96 1 0 2 0 0 52 97 1 0 2 0 0 53 98 1 0 2 0 0 53 99 1 0 2 0 0 53100 1 0 2 0 0 54101 1 0 2 0 0 54102 1 0 2 0 0 54103 1 0 2 0 0 M END > PENTAGASTRIN > DISCONTINUED > 406 $$$$ edesign 12 11 0 0 0 0 0 0 0 0 0 -1.4089 -2.3365 0.0030 Cl 0 0 0 0 0 0 0 0 0 0.6569 -0.4552 -1.1490 F 0 0 0 0 0 0 0 0 0 0.6787 -0.4675 1.1354 F 0 0 0 0 0 0 0 0 0 -2.1099 -0.0702 -1.1205 F 0 0 0 0 0 0 0 0 0 1.9995 1.3624 1.1326 F 0 0 0 0 0 0 0 0 0 1.9777 1.3747 -1.1518 F 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 1.3449 1.8564 -0.0008 C 0 0 0 0 0 0 0 0 0 -1.9435 -0.1821 0.9097 H 0 0 0 0 0 0 0 0 0 1.3809 2.9458 0.0047 H 0 0 0 0 0 0 0 0 0 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0 0 0 0 5.0571 5.9071 2.1941 H 0 0 0 0 0 0 0 0 0 1 16 1 0 2 0 0 1 17 1 0 2 0 0 2 11 2 0 2 0 0 3 7 1 0 2 0 0 3 13 1 0 2 0 0 3 14 1 0 2 0 0 4 10 1 0 2 0 0 4 15 1 0 2 0 0 4 32 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 11 1 0 2 0 0 5 21 1 0 2 0 0 6 8 1 0 2 0 0 6 22 1 0 2 0 0 6 23 1 0 2 0 0 7 24 1 0 2 0 0 7 25 1 0 2 0 0 8 10 1 0 2 0 0 8 26 1 0 2 0 0 8 27 1 0 2 0 0 9 10 2 0 2 0 0 9 11 1 0 2 0 0 9 12 1 0 2 0 0 12 15 2 0 2 0 0 12 18 1 0 2 0 0 13 16 1 0 2 0 0 13 28 1 0 2 0 0 13 29 1 0 2 0 0 14 17 1 0 2 0 0 14 30 1 0 2 0 0 14 31 1 0 2 0 0 15 19 1 0 2 0 0 16 33 1 0 2 0 0 16 34 1 0 2 0 0 17 35 1 0 2 0 0 17 36 1 0 2 0 0 18 20 1 0 2 0 0 18 37 1 0 2 0 0 18 38 1 0 2 0 0 19 39 1 0 2 0 0 19 40 1 0 2 0 0 19 41 1 0 2 0 0 20 42 1 0 2 0 0 20 43 1 0 2 0 0 20 44 1 0 2 0 0 M END > MOLINDONE > DISCONTINUED > 408 $$$$ edesign 33 36 0 0 0 0 0 0 0 0 0 2.9316 -1.9982 -4.8496 Cl 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -1.3697 -0.5265 0.0123 N 0 0 0 0 0 0 0 0 0 -2.7517 -1.7894 1.2304 N 0 0 0 0 0 0 0 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-1.2279 H 0 0 0 0 0 0 0 0 0 -0.5023 -2.2317 -1.4397 H 0 0 0 0 0 0 0 0 0 3.2483 -0.8495 3.3890 H 0 0 0 0 0 0 0 0 0 1.5837 -2.2046 4.5892 H 0 0 0 0 0 0 0 0 0 3.3295 0.3023 -3.2164 H 0 0 0 0 0 0 0 0 0 0.6982 -3.0502 -3.4273 H 0 0 0 0 0 0 0 0 0 1 20 1 0 2 0 0 5 2 1 0 2 0 0 2 27 1 0 2 0 0 3 5 1 0 2 0 0 3 7 1 0 2 0 0 3 8 1 0 2 0 0 4 7 2 0 2 0 0 4 11 1 0 2 0 0 5 6 1 0 2 0 0 5 10 1 0 2 0 0 6 9 1 0 2 0 0 6 12 2 0 2 0 0 7 9 1 0 2 0 0 8 11 1 0 2 0 0 8 21 1 0 2 0 0 8 22 1 0 2 0 0 9 13 2 0 2 0 0 10 14 2 0 2 0 0 10 15 1 0 2 0 0 11 23 1 0 2 0 0 11 24 1 0 2 0 0 12 16 1 0 2 0 0 12 25 1 0 2 0 0 13 17 1 0 2 0 0 13 26 1 0 2 0 0 14 18 1 0 2 0 0 14 28 1 0 2 0 0 15 19 2 0 2 0 0 15 29 1 0 2 0 0 16 17 2 0 2 0 0 16 30 1 0 2 0 0 17 31 1 0 2 0 0 18 20 2 0 2 0 0 18 32 1 0 2 0 0 19 20 1 0 2 0 0 19 33 1 0 2 0 0 M END > MAZINDOL > DISCONTINUED > 409 $$$$ edesign 39 40 0 0 0 0 0 0 0 0999 V2000 -0.0164 1.3558 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 -2.8072 0.0207 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3806 -0.0546 0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0213 -2.3125 -3.4338 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0648 -4.4168 -3.3460 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9788 -0.8484 -1.5877 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1072 -3.7012 -5.3104 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5483 -2.7966 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2315 -2.0641 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9707 -3.0396 -1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0467 -2.7761 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2117 -0.6819 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 -2.1058 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1914 -0.7162 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6656 -2.0618 -2.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6796 -4.2340 -2.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7227 -3.4717 -4.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3459 1.7874 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9805 -4.1922 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7548 0.1530 -1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 -2.1959 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4392 -3.7514 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0665 -3.8559 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1395 -0.1293 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 -5.0110 -1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4613 -0.1742 -2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7157 -0.6729 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8559 1.4025 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 1.4121 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 2.8768 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4035 -4.4166 -0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3826 -4.4193 0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 -4.7973 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7067 0.6826 -1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9889 0.7452 -1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -0.8103 -1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5892 -3.0173 -5.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8948 -4.5458 -5.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 16 2 0 0 0 0 4 18 1 0 0 0 0 5 17 1 0 0 0 0 5 18 2 0 0 0 0 6 16 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 18 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 16 1 0 0 0 0 10 17 2 0 0 0 0 11 14 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 17 26 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > TRIMETHOPRIM > 410 $$$$ edesign 40 42 0 0 0 0 0 0 0 0 0 -2.3020 5.9497 -0.7382 Cl 0 0 0 0 0 0 0 0 0 -1.5387 3.0818 -1.7091 S 0 0 0 0 0 0 0 0 0 -2.5875 0.2323 2.7358 O 0 0 0 0 0 0 0 0 0 -1.3273 1.6819 -1.8309 O 0 0 0 0 0 0 0 0 0 -0.5700 4.0863 -1.9769 O 0 0 0 0 0 0 0 0 0 -2.7502 1.6729 4.4259 N 0 0 0 0 0 0 0 0 0 -3.2563 3.9625 3.8919 N 0 0 0 0 0 0 0 0 0 -2.8290 3.4288 -2.6874 N 0 0 0 0 0 0 0 0 0 -2.7144 3.0532 4.9089 C 0 0 0 0 0 0 0 0 0 -2.8621 3.7902 2.5697 C 0 0 0 0 0 0 0 0 0 -2.5269 2.4919 2.1427 C 0 0 0 0 0 0 0 0 0 -2.6230 1.3878 3.1134 C 0 0 0 0 0 0 0 0 0 -2.9138 0.6292 5.3423 C 0 0 0 0 0 0 0 0 0 -1.2680 3.4440 5.2188 C 0 0 0 0 0 0 0 0 0 -2.1197 2.2789 0.8281 C 0 0 0 0 0 0 0 0 0 -2.7928 4.8487 1.6822 C 0 0 0 0 0 0 0 0 0 -2.0538 3.3450 -0.0447 C 0 0 0 0 0 0 0 0 0 -4.1877 0.1773 5.6625 C 0 0 0 0 0 0 0 0 0 -2.3894 4.6229 0.3780 C 0 0 0 0 0 0 0 0 0 -1.8027 0.0384 5.9297 C 0 0 0 0 0 0 0 0 0 -4.3457 -0.8535 6.5677 C 0 0 0 0 0 0 0 0 0 -5.3959 0.8116 5.0232 C 0 0 0 0 0 0 0 0 0 -1.9677 -0.9923 6.8344 C 0 0 0 0 0 0 0 0 0 -3.2374 -1.4355 7.1556 C 0 0 0 0 0 0 0 0 0 -3.3099 3.1328 5.8184 H 0 0 0 0 0 0 0 0 0 -3.8759 4.6676 4.1367 H 0 0 0 0 0 0 0 0 0 -0.6482 3.2699 4.3393 H 0 0 0 0 0 0 0 0 0 -1.2267 4.4991 5.4893 H 0 0 0 0 0 0 0 0 0 -0.8986 2.8415 6.0486 H 0 0 0 0 0 0 0 0 0 -1.8570 1.2859 0.4943 H 0 0 0 0 0 0 0 0 0 -3.0526 5.8460 2.0053 H 0 0 0 0 0 0 0 0 0 -0.8107 0.3842 5.6792 H 0 0 0 0 0 0 0 0 0 -5.3359 -1.2052 6.8172 H 0 0 0 0 0 0 0 0 0 -5.5878 0.3386 4.0601 H 0 0 0 0 0 0 0 0 0 -6.2618 0.6793 5.6719 H 0 0 0 0 0 0 0 0 0 -5.2121 1.8757 4.8751 H 0 0 0 0 0 0 0 0 0 -1.1040 -1.4521 7.2916 H 0 0 0 0 0 0 0 0 0 -3.3637 -2.2413 7.8635 H 0 0 0 0 0 0 0 0 0 -3.6693 3.7170 -2.2978 H 0 0 0 0 0 0 0 0 0 -2.7445 3.3437 -3.6499 H 0 0 0 0 0 0 0 0 0 1 19 1 0 2 0 0 2 4 2 0 2 0 0 2 5 2 0 2 0 0 2 8 1 0 2 0 0 2 17 1 0 2 0 0 3 12 2 0 2 0 0 6 9 1 0 2 0 0 6 12 1 0 2 0 0 6 13 1 0 2 0 0 7 9 1 0 2 0 0 7 10 1 0 2 0 0 7 26 1 0 2 0 0 8 39 1 0 2 0 0 8 40 1 0 2 0 0 9 14 1 0 2 0 0 9 25 1 0 2 0 0 10 11 1 0 2 0 0 10 16 2 0 2 0 0 11 12 1 0 2 0 0 11 15 2 0 2 0 0 13 18 1 0 2 0 0 13 20 2 0 2 0 0 14 27 1 0 2 0 0 14 28 1 0 2 0 0 14 29 1 0 2 0 0 15 17 1 0 2 0 0 15 30 1 0 2 0 0 16 19 1 0 2 0 0 16 31 1 0 2 0 0 17 19 2 0 2 0 0 18 21 2 0 2 0 0 18 22 1 0 2 0 0 20 23 1 0 2 0 0 20 32 1 0 2 0 0 21 24 1 0 2 0 0 21 33 1 0 2 0 0 22 34 1 0 2 0 0 22 35 1 0 2 0 0 22 36 1 0 2 0 0 23 24 2 0 2 0 0 23 37 1 0 2 0 0 24 38 1 0 2 0 0 M END > METOLAZONE > 411 $$$$ edesign 51 54 0 0 0 0 0 0 0 0 0 2.1752 2.9323 1.9832 O 0 0 0 0 0 0 0 0 0 -4.2353 -3.1001 -4.8425 O 0 0 0 0 0 0 0 0 0 -0.0114 1.4566 0.1587 C 0 0 0 0 0 0 0 0 0 -0.0790 -0.0835 0.0300 C 0 0 0 0 0 0 0 0 0 -1.4878 -0.5537 0.2673 C 0 0 0 0 0 0 0 0 0 -2.4536 0.0704 -0.7245 C 0 0 0 0 0 0 0 0 0 1.5009 1.7083 0.0893 C 0 0 0 0 0 0 0 0 0 -0.8255 2.0627 -0.9601 C 0 0 0 0 0 0 0 0 0 0.9812 -0.5260 1.0492 C 0 0 0 0 0 0 0 0 0 -2.2678 1.5687 -0.9024 C 0 0 0 0 0 0 0 0 0 -2.5632 -0.6452 -2.0624 C 0 0 0 0 0 0 0 0 0 2.1352 0.4846 0.7979 C 0 0 0 0 0 0 0 0 0 -0.5224 1.9438 1.5122 C 0 0 0 0 0 0 0 0 0 -1.5567 -2.0539 0.2892 C 0 0 0 0 0 0 0 0 0 -2.6461 -2.1385 -1.8770 C 0 0 0 0 0 0 0 0 0 -3.8597 -0.1850 -2.7519 C 0 0 0 0 0 0 0 0 0 1.8467 2.9763 0.8220 C 0 0 0 0 0 0 0 0 0 -1.3807 -0.3251 -2.9772 C 0 0 0 0 0 0 0 0 0 -2.0874 -2.7711 -0.6884 C 0 0 0 0 0 0 0 0 0 -4.0154 -0.8741 -4.1056 C 0 0 0 0 0 0 0 0 0 -3.2475 -2.9119 -2.8150 C 0 0 0 0 0 0 0 0 0 -3.8422 -2.3616 -3.9591 C 0 0 0 0 0 0 0 0 0 1.7832 4.3012 0.1066 C 0 0 0 0 0 0 0 0 0 0.2640 -0.3895 -0.9675 H 0 0 0 0 0 0 0 0 0 -1.7996 -0.2347 1.2843 H 0 0 0 0 0 0 0 0 0 -3.4704 -0.0371 -0.2555 H 0 0 0 0 0 0 0 0 0 1.8226 1.7601 -0.9474 H 0 0 0 0 0 0 0 0 0 -0.8172 3.1590 -0.8466 H 0 0 0 0 0 0 0 0 0 -0.3651 1.8369 -1.9222 H 0 0 0 0 0 0 0 0 0 0.6101 -0.4585 2.0670 H 0 0 0 0 0 0 0 0 0 1.3125 -1.5438 0.8320 H 0 0 0 0 0 0 0 0 0 -2.7809 1.8840 -1.8214 H 0 0 0 0 0 0 0 0 0 -2.7894 2.0806 -0.0811 H 0 0 0 0 0 0 0 0 0 2.8904 0.0316 0.1546 H 0 0 0 0 0 0 0 0 0 2.5817 0.7875 1.7437 H 0 0 0 0 0 0 0 0 0 0.1095 1.5431 2.3048 H 0 0 0 0 0 0 0 0 0 -0.4939 3.0331 1.5406 H 0 0 0 0 0 0 0 0 0 -1.5475 1.6032 1.6576 H 0 0 0 0 0 0 0 0 0 -1.1513 -2.5725 1.1511 H 0 0 0 0 0 0 0 0 0 -4.7076 -0.4384 -2.1111 H 0 0 0 0 0 0 0 0 0 -3.8298 0.8952 -2.8944 H 0 0 0 0 0 0 0 0 0 -0.4541 -0.6390 -2.4966 H 0 0 0 0 0 0 0 0 0 -1.4980 -0.8560 -3.9219 H 0 0 0 0 0 0 0 0 0 -1.3470 0.7480 -3.1653 H 0 0 0 0 0 0 0 0 0 -2.1069 -3.8502 -0.6047 H 0 0 0 0 0 0 0 0 0 -5.0257 -0.6770 -4.4894 H 0 0 0 0 0 0 0 0 0 -3.3001 -0.4821 -4.8257 H 0 0 0 0 0 0 0 0 0 -3.2649 -3.9836 -2.6764 H 0 0 0 0 0 0 0 0 0 2.0656 5.0990 0.7936 H 0 0 0 0 0 0 0 0 0 2.4700 4.2904 -0.7397 H 0 0 0 0 0 0 0 0 0 0.7680 4.4724 -0.2514 H 0 0 0 0 0 0 0 0 0 1 17 2 0 2 0 0 2 22 2 0 2 0 0 3 4 1 0 2 0 0 3 7 1 0 2 0 0 3 8 1 0 2 0 0 3 13 1 0 2 0 0 4 5 1 0 2 0 0 4 9 1 0 2 0 0 4 24 1 0 2 0 0 5 6 1 0 2 0 0 5 14 1 0 2 0 0 5 25 1 0 2 0 0 6 10 1 0 2 0 0 6 11 1 0 2 0 0 6 26 1 0 2 0 0 7 12 1 0 2 0 0 7 17 1 0 2 0 0 7 27 1 0 2 0 0 8 10 1 0 2 0 0 8 28 1 0 2 0 0 8 29 1 0 2 0 0 9 12 1 0 2 0 0 9 30 1 0 2 0 0 9 31 1 0 2 0 0 10 32 1 0 2 0 0 10 33 1 0 2 0 0 11 15 1 0 2 0 0 11 16 1 0 2 0 0 11 18 1 0 2 0 0 12 34 1 0 2 0 0 12 35 1 0 2 0 0 13 36 1 0 2 0 0 13 37 1 0 2 0 0 13 38 1 0 2 0 0 14 19 2 0 2 0 0 14 39 1 0 2 0 0 15 19 1 0 2 0 0 15 21 2 0 2 0 0 16 20 1 0 2 0 0 16 40 1 0 2 0 0 16 41 1 0 2 0 0 17 23 1 0 2 0 0 18 42 1 0 2 0 0 18 43 1 0 2 0 0 18 44 1 0 2 0 0 19 45 1 0 2 0 0 20 22 1 0 2 0 0 20 46 1 0 2 0 0 20 47 1 0 2 0 0 21 22 1 0 2 0 0 21 48 1 0 2 0 0 23 49 1 0 2 0 0 23 50 1 0 2 0 0 23 51 1 0 2 0 0 M END > DYDROGESTERONE > DISCONTINUED > 412 $$$$ edesign 22 22 0 0 0 0 0 0 0 0999 -0.0168 1.3877 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 2.0936 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 -0.6772 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 1.4154 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2028 2.0531 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3989 0.0335 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1654 -0.7015 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3914 3.1882 1.4091 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1284 2.4381 1.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6758 2.1850 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 3.1735 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2301 -1.7570 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4422 2.1849 0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3421 -0.4925 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 -0.8399 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1853 4.0986 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6501 3.3314 2.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2754 1.4848 1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3666 3.0152 1.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4376 1.6079 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5288 3.1383 -0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 M END > DOPAMINE > 413 $$$$ edesign 23 24 0 0 0 0 0 0 0 0999 -0.0157 1.3085 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1755 -0.7055 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1117 2.0790 0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 2.0480 0.0183 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7897 -1.0580 -1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7637 -1.0760 1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0057 -0.6483 2.7228 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0637 -0.6088 -2.7057 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7243 3.4964 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8149 3.4754 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5554 -2.1242 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9497 -1.7829 1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9756 -1.7650 -1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0221 1.7444 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0647 1.6888 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1062 3.9886 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0898 3.9972 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2061 3.9660 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1977 3.9572 0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4829 -2.6775 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4079 -2.0665 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4519 -2.0380 -2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > CLONIDINE > 414 $$$$ edesign 40 43 0 0 0 0 0 0 0 0999 V2000 5.2985 3.9531 0.1016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.4191 0.0764 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0539 1.4594 -0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7912 4.0559 -1.2948 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 -0.5333 1.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1664 -2.0452 1.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1764 -1.3506 1.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0634 -0.0055 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 2.0904 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2313 2.0801 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4463 3.2360 -0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3349 3.5803 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 1.5317 0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4385 3.8936 -1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7288 3.8041 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4486 2.1009 0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8825 4.4085 -2.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 3.2392 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0082 3.8669 -3.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1732 5.4329 -3.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4168 4.3507 -4.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5916 5.9083 -4.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7124 5.3709 -5.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5065 0.1123 2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7127 -2.3943 2.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2635 -2.6639 0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9627 -1.5123 1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5135 -1.2428 2.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 -0.3568 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8152 -0.3680 -0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7637 4.0078 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3799 3.8784 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9941 0.6445 1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9424 4.6913 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2240 1.6595 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5591 3.0706 -3.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7021 5.8530 -3.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2886 3.9323 -5.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0432 6.7015 -5.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0361 5.7463 -6.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 10 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 12 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 2 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > PRAZEPAM > DISCONTINUED > 415 $$$$ edesign 21 20 0 0 0 0 0 0 0 0999 V2000 0.0126 -2.3697 -1.8288 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.3560 1.6976 0.2797 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2475 3.1300 0.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0374 3.1785 -0.0936 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0225 1.2824 -0.0924 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3454 1.2023 0.1250 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0745 1.9611 -0.0944 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0191 -0.1774 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6403 1.8873 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 1.9158 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0386 -0.5731 -1.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7623 0.8545 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9436 -0.5508 0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8334 -0.6082 0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6806 2.5710 0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7641 2.4490 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3076 0.2352 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8139 -0.1424 -2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 -0.1997 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6385 0.2928 1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7220 0.1708 -0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 10 2 0 0 0 0 4 7 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > CARMUSTINE > 416 $$$$ edesign 31 32 0 0 0 0 0 0 0 0 0 -0.0177 1.4552 0.0100 O 0 0 0 0 0 0 0 0 0 1.6494 2.9053 -0.5354 O 0 0 0 0 0 0 0 0 0 -1.1306 -2.3475 2.1987 N 0 0 0 0 0 0 0 0 0 -0.1610 -4.2753 2.1847 N 0 0 0 0 0 0 0 0 0 1.2730 -0.3925 0.7875 C 0 0 0 0 0 0 0 0 0 2.1007 0.9116 0.7783 C 0 0 0 0 0 0 0 0 0 0.9204 -0.7993 2.2196 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 2.3243 1.4115 2.2070 C 0 0 0 0 0 0 0 0 0 1.2532 1.8974 0.0003 C 0 0 0 0 0 0 0 0 0 0.2215 -2.1344 2.2050 C 0 0 0 0 0 0 0 0 0 3.2484 2.6307 2.1819 C 0 0 0 0 0 0 0 0 0 0.8071 -3.3470 2.1961 C 0 0 0 0 0 0 0 0 0 -1.3243 -3.6839 2.1862 C 0 0 0 0 0 0 0 0 0 -2.1730 -1.3181 2.2098 C 0 0 0 0 0 0 0 0 0 1.8114 -1.1942 0.2821 H 0 0 0 0 0 0 0 0 0 3.0561 0.7518 0.2786 H 0 0 0 0 0 0 0 0 0 1.8328 -0.8734 2.8113 H 0 0 0 0 0 0 0 0 0 0.2624 -0.0495 2.6588 H 0 0 0 0 0 0 0 0 0 -0.8849 -0.3974 0.4986 H 0 0 0 0 0 0 0 0 0 0.0606 -0.3762 -1.0208 H 0 0 0 0 0 0 0 0 0 1.3674 1.6899 2.6484 H 0 0 0 0 0 0 0 0 0 2.7822 0.6207 2.8011 H 0 0 0 0 0 0 0 0 0 4.2053 2.3523 1.7404 H 0 0 0 0 0 0 0 0 0 2.7904 3.4215 1.5877 H 0 0 0 0 0 0 0 0 0 3.4076 2.9869 3.1997 H 0 0 0 0 0 0 0 0 0 1.8700 -3.5386 2.1979 H 0 0 0 0 0 0 0 0 0 -2.2831 -4.1809 2.1783 H 0 0 0 0 0 0 0 0 0 -2.4288 -1.0490 1.1850 H 0 0 0 0 0 0 0 0 0 -3.0582 -1.7028 2.7163 H 0 0 0 0 0 0 0 0 0 -1.8074 -0.4365 2.7364 H 0 0 0 0 0 0 0 0 0 1 8 1 0 2 0 0 1 10 1 0 2 0 0 2 10 2 0 2 0 0 3 11 1 0 2 0 0 3 14 1 0 2 0 0 3 15 1 0 2 0 0 4 13 1 0 2 0 0 4 14 2 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 8 1 0 2 0 0 5 16 1 0 2 0 0 6 9 1 0 2 0 0 6 10 1 0 2 0 0 6 17 1 0 2 0 0 7 11 1 0 2 0 0 7 18 1 0 2 0 0 7 19 1 0 2 0 0 8 20 1 0 2 0 0 8 21 1 0 2 0 0 9 12 1 0 2 0 0 9 22 1 0 2 0 0 9 23 1 0 2 0 0 11 13 2 0 2 0 0 12 24 1 0 2 0 0 12 25 1 0 2 0 0 12 26 1 0 2 0 0 13 27 1 0 2 0 0 14 28 1 0 2 0 0 15 29 1 0 2 0 0 15 30 1 0 2 0 0 15 31 1 0 2 0 0 M END > PILOCARPINE > 417 $$$$ edesign 59 59 0 0 0 0 0 0 0 0 0 0.2666 0.5998 0.4842 O 0 0 0 0 0 0 0 0 0 -0.7841 -3.1264 3.2113 O 0 0 0 0 0 0 0 0 0 -3.0039 -5.5013 -1.2022 O 0 0 0 0 0 0 0 0 0 -5.3744 4.1958 5.9685 O 0 0 0 0 0 0 0 0 0 -6.5012 3.7987 4.1095 O 0 0 0 0 0 0 0 0 0 -1.4869 -1.0878 0.2784 C 0 0 0 0 0 0 0 0 0 -1.8283 -2.2985 1.1645 C 0 0 0 0 0 0 0 0 0 0.0171 -0.8072 0.4759 C 0 0 0 0 0 0 0 0 0 -0.5198 -2.7115 1.8696 C 0 0 0 0 0 0 0 0 0 0.3398 -1.4231 1.8600 C 0 0 0 0 0 0 0 0 0 -2.3083 0.1278 0.7127 C 0 0 0 0 0 0 0 0 0 -2.3368 -3.4338 0.3138 C 0 0 0 0 0 0 0 0 0 -3.7718 -0.1457 0.4800 C 0 0 0 0 0 0 0 0 0 -3.5402 -3.9123 0.5114 C 0 0 0 0 0 0 0 0 0 -4.0487 -5.0476 -0.3392 C 0 0 0 0 0 0 0 0 0 -4.6292 0.0000 1.4597 C 0 0 0 0 0 0 0 0 0 -4.5008 -6.1978 0.5626 C 0 0 0 0 0 0 0 0 0 -4.1840 0.6022 2.7674 C 0 0 0 0 0 0 0 0 0 -5.1315 -7.2988 -0.2924 C 0 0 0 0 0 0 0 0 0 -5.1152 1.7574 3.1403 C 0 0 0 0 0 0 0 0 0 -5.5836 -8.4490 0.6094 C 0 0 0 0 0 0 0 0 0 -6.2143 -9.5499 -0.2456 C 0 0 0 0 0 0 0 0 0 -4.6631 2.3688 4.4680 C 0 0 0 0 0 0 0 0 0 -6.6664 -10.7002 0.6562 C 0 0 0 0 0 0 0 0 0 -5.5804 3.5067 4.8352 C 0 0 0 0 0 0 0 0 0 -1.6890 -1.3213 -0.7670 H 0 0 0 0 0 0 0 0 0 -2.5791 -2.0201 1.9040 H 0 0 0 0 0 0 0 0 0 0.6016 -1.2928 -0.3056 H 0 0 0 0 0 0 0 0 0 -0.0230 -3.5081 1.3158 H 0 0 0 0 0 0 0 0 0 1.3997 -1.6653 1.9374 H 0 0 0 0 0 0 0 0 0 0.0366 -0.7504 2.6623 H 0 0 0 0 0 0 0 0 0 -2.1387 0.3212 1.7719 H 0 0 0 0 0 0 0 0 0 -2.0044 0.9982 0.1312 H 0 0 0 0 0 0 0 0 0 -1.7091 -3.8529 -0.4587 H 0 0 0 0 0 0 0 0 0 1.2185 0.7142 0.6103 H 0 0 0 0 0 0 0 0 0 0.0664 -3.3716 3.6007 H 0 0 0 0 0 0 0 0 0 -4.1139 -0.4619 -0.4944 H 0 0 0 0 0 0 0 0 0 -4.1678 -3.4932 1.2840 H 0 0 0 0 0 0 0 0 0 -4.8913 -4.7032 -0.9388 H 0 0 0 0 0 0 0 0 0 -5.6552 -0.3114 1.3301 H 0 0 0 0 0 0 0 0 0 -3.6402 -6.6007 1.0967 H 0 0 0 0 0 0 0 0 0 -5.2342 -5.8302 1.2803 H 0 0 0 0 0 0 0 0 0 -4.2178 -0.1581 3.5477 H 0 0 0 0 0 0 0 0 0 -3.1646 0.9750 2.6673 H 0 0 0 0 0 0 0 0 0 -5.9921 -6.8959 -0.8265 H 0 0 0 0 0 0 0 0 0 -4.3981 -7.6664 -1.0101 H 0 0 0 0 0 0 0 0 0 -2.2798 -5.7963 -0.6332 H 0 0 0 0 0 0 0 0 0 -5.0814 2.5177 2.3600 H 0 0 0 0 0 0 0 0 0 -6.1346 1.3846 3.2403 H 0 0 0 0 0 0 0 0 0 -4.7230 -8.8519 1.1435 H 0 0 0 0 0 0 0 0 0 -6.3170 -8.0813 1.3271 H 0 0 0 0 0 0 0 0 0 -7.0749 -9.1471 -0.7797 H 0 0 0 0 0 0 0 0 0 -5.4809 -9.9176 -0.9633 H 0 0 0 0 0 0 0 0 0 -4.6970 1.6085 5.2483 H 0 0 0 0 0 0 0 0 0 -3.6438 2.7416 4.3679 H 0 0 0 0 0 0 0 0 0 -5.8059 -11.1030 1.1903 H 0 0 0 0 0 0 0 0 0 -7.3999 -10.3325 1.3739 H 0 0 0 0 0 0 0 0 0 -7.1158 -11.4845 0.0471 H 0 0 0 0 0 0 0 0 0 -5.9630 4.9260 6.2042 H 0 0 0 0 0 0 0 0 0 8 1 1 0 2 0 0 1 35 1 0 2 0 0 9 2 1 0 2 0 0 2 36 1 0 2 0 0 15 3 1 0 2 0 0 3 47 1 0 2 0 0 4 25 1 0 2 0 0 4 59 1 0 2 0 0 5 25 2 0 2 0 0 6 7 1 0 2 0 0 6 8 1 0 2 0 0 6 11 1 0 2 0 0 6 26 1 0 2 0 0 7 9 1 0 2 0 0 7 12 1 0 2 0 0 7 27 1 0 2 0 0 8 10 1 0 2 0 0 8 28 1 0 2 0 0 9 10 1 0 2 0 0 9 29 1 0 2 0 0 10 30 1 0 2 0 0 10 31 1 0 2 0 0 11 13 1 0 2 0 0 11 32 1 0 2 0 0 11 33 1 0 2 0 0 12 14 2 0 2 0 0 12 34 1 0 2 0 0 13 16 2 0 2 0 0 13 37 1 0 2 0 0 14 15 1 0 2 0 0 14 38 1 0 2 0 0 15 17 1 0 2 0 0 15 39 1 0 2 0 0 16 18 1 0 2 0 0 16 40 1 0 2 0 0 17 19 1 0 2 0 0 17 41 1 0 2 0 0 17 42 1 0 2 0 0 18 20 1 0 2 0 0 18 43 1 0 2 0 0 18 44 1 0 2 0 0 19 21 1 0 2 0 0 19 45 1 0 2 0 0 19 46 1 0 2 0 0 20 23 1 0 2 0 0 20 48 1 0 2 0 0 20 49 1 0 2 0 0 21 22 1 0 2 0 0 21 50 1 0 2 0 0 21 51 1 0 2 0 0 22 24 1 0 2 0 0 22 52 1 0 2 0 0 22 53 1 0 2 0 0 23 25 1 0 2 0 0 23 54 1 0 2 0 0 23 55 1 0 2 0 0 24 56 1 0 2 0 0 24 57 1 0 2 0 0 24 58 1 0 2 0 0 M END > DINOPROST > DISCONTINUED > 418 $$$$ edesign 49 52 0 0 0 0 0 0 0 0999 0.1229 0.8692 0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1087 -0.4204 1.1641 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4544 -0.3746 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 -1.0784 1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2358 1.5727 0.7610 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4225 0.9975 1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8192 2.4464 1.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0793 1.4975 0.5649 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6815 2.2779 1.2801 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 -0.9976 1.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9577 1.5488 1.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6209 1.7174 0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8368 -0.2767 1.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8129 1.0810 1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0483 0.6057 0.8006 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1296 0.4848 0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2787 2.5025 1.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5869 3.2583 1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4939 1.1074 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9018 3.3433 2.8011 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1092 1.5173 2.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2284 -0.0196 0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9157 0.5133 1.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1973 -2.4157 1.7682 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0259 -0.8835 1.8157 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9774 1.7772 1.1385 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7334 -2.2456 2.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6370 3.1150 0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7085 -2.0436 1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6112 2.7640 0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9418 -0.3418 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1265 0.1140 1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3277 2.0086 2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4459 3.2056 1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5166 3.8082 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7753 3.9521 2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2821 0.3787 0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5241 1.4190 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3522 2.1435 3.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5732 -0.8193 0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8994 0.2200 2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -2.8861 1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 -2.8858 1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0804 -2.2830 3.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2358 -2.7178 1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6610 -2.7751 2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5445 3.7148 0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1312 3.1080 -0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9758 3.5428 1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 2 4 2 0 0 0 0 3 6 1 0 0 0 0 3 10 2 0 0 0 0 3 4 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 20 2 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 11 15 1 0 0 0 0 11 21 2 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > PRAZOSIN > 419 $$$$ edesign 33 35 0 0 0 0 0 0 0 0999 1.4325 1.7221 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 0.5547 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2522 -0.5010 -0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7639 -9.2547 0.4065 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0967 1.5440 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2388 -5.8468 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1166 0.0433 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5862 -1.7469 -0.0218 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2787 -4.5079 0.1753 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 -6.2750 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0184 -4.0209 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6524 -2.6856 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5817 -8.3644 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1057 -5.1694 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6045 -10.5571 0.5204 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3708 -6.6993 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2966 0.4588 -0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9750 -8.7445 0.3213 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7568 2.4049 0.0196 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -8.9074 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7558 -6.9928 0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6682 -6.1588 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2063 -8.0924 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8666 2.5896 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 -0.2628 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6465 -0.2729 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5482 -7.2958 0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 -2.4097 0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9735 -5.1386 0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1846 -9.9763 0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7519 -6.5805 0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -5.0914 0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2159 -8.5173 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 17 2 0 0 0 0 3 8 1 0 0 0 0 3 7 1 0 0 0 0 4 13 1 0 0 0 0 4 15 2 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 19 2 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 10 2 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 12 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 28 1 0 0 0 0 13 20 1 0 0 0 0 13 21 2 0 0 0 0 14 29 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 20 23 2 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 M CHG 2 4 1 18 -1 M END > DANTROLENE > 420 $$$$ edesign 54 55 0 0 0 0 0 0 0 0999 0.2965 0.4983 -2.7344 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7785 -0.9225 -2.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3212 1.3072 -1.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6061 2.1872 -1.9818 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6637 1.2949 -2.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1276 1.1104 -4.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0259 0.5103 -2.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5797 2.3276 -4.3304 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 -1.3918 -3.9788 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0008 -1.6715 -1.7782 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0505 1.4803 -0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7817 2.3130 -2.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4546 2.9030 -5.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4943 0.3871 -5.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1113 -0.1588 -2.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1519 1.1858 -0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2344 1.9617 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7234 3.3787 -2.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5126 0.9706 -2.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8463 -0.0246 -0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1611 2.2432 -6.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 0.9591 -6.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3648 1.1968 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3243 -0.1477 -1.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4519 0.5328 -0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9725 2.3348 -1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 0.8645 -0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0637 0.2810 -2.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5209 1.6381 -3.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 -1.2962 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 -2.5860 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1070 1.6851 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4625 2.6036 -3.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 3.9016 -5.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8586 -0.6112 -4.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0118 -0.6899 -3.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3025 1.7046 -0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1951 1.6561 0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6383 1.5233 1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2885 3.0484 0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1158 3.0448 -1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5486 3.5386 -2.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1766 4.3118 -2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8748 0.7038 -1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8273 0.2012 -3.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3565 1.0504 -3.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3471 -0.3497 -1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2660 -0.5560 -0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7805 -0.2403 -1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2610 2.7199 -7.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1299 0.4193 -7.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4631 1.7240 0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1725 -0.6702 -2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3996 0.5414 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 9 2 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 11 32 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 33 1 0 0 0 0 13 21 2 0 0 0 0 13 34 1 0 0 0 0 14 22 2 0 0 0 0 14 35 1 0 0 0 0 15 24 1 0 0 0 0 15 36 1 0 0 0 0 16 23 2 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 M END > DISOPYRAMIDE > 421 $$$$ edesign 39 41 0 0 0 0 0 0 0 0999 2.2443 2.0665 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2687 1.2816 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6639 -0.0307 -0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2697 3.1028 2.1299 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2489 4.8423 2.9497 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2426 2.2885 0.0651 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5316 6.2355 -2.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6095 5.5098 -1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1008 4.3795 2.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2299 -0.9545 -1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0173 1.6704 -0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2001 7.4898 -2.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2335 2.2171 1.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8615 3.6008 -0.3527 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1829 3.8885 2.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5912 2.7930 2.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9706 4.1437 -1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3569 6.0376 -1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5188 -0.5659 -1.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9466 8.0172 -2.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2816 -0.5172 -0.2815 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 5.5755 -2.6384 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9097 0.7486 -1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0249 7.2902 -1.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5296 9.5909 -3.1595 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6397 -1.7235 -2.1574 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1699 4.9269 2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0783 -1.9787 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3254 2.6947 -0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9198 8.0569 -3.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 1.1931 1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2585 2.5312 1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2270 3.9832 3.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0673 1.8502 2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2184 3.4882 -1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 4.2253 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3627 5.4706 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9124 1.0546 -1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9540 7.7018 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 11 2 0 0 0 0 3 10 2 0 0 0 0 3 21 1 0 0 0 0 4 13 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 5 9 2 0 0 0 0 5 15 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 7 22 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 27 1 0 0 0 0 10 19 1 0 0 0 0 10 28 1 0 0 0 0 11 23 1 0 0 0 0 11 29 1 0 0 0 0 12 20 2 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 24 2 0 0 0 0 18 37 1 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > MICONAZOLE > 422 $$$$ edesign 33 33 0 0 0 0 0 0 0 0 0 -0.0161 1.3381 0.0094 O 0 0 0 0 0 0 0 0 0 1.0565 -0.5939 -0.0112 O 0 0 0 0 0 0 0 0 0 1.1584 -6.6929 -0.7669 C 0 0 0 0 0 0 0 0 0 -0.1594 -6.4416 -0.0312 C 0 0 0 0 0 0 0 0 0 -0.4549 -4.9639 -0.0205 C 0 0 0 0 0 0 0 0 0 -0.9972 -2.2530 -0.0005 C 0 0 0 0 0 0 0 0 0 -1.2926 -0.7753 0.0102 C 0 0 0 0 0 0 0 0 0 2.3086 -6.0558 0.0154 C 0 0 0 0 0 0 0 0 0 1.3961 -8.1995 -0.8870 C 0 0 0 0 0 0 0 0 0 -1.1876 -4.3980 -1.0470 C 0 0 0 0 0 0 0 0 0 0.0012 -4.1754 1.0193 C 0 0 0 0 0 0 0 0 0 -1.4585 -3.0425 -1.0372 C 0 0 0 0 0 0 0 0 0 -0.2698 -2.8199 1.0292 C 0 0 0 0 0 0 0 0 0 -2.0879 -0.4233 1.2690 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.1083 -6.2524 -1.7626 H 0 0 0 0 0 0 0 0 0 -0.9659 -6.9697 -0.5399 H 0 0 0 0 0 0 0 0 0 -0.0781 -6.8033 0.9938 H 0 0 0 0 0 0 0 0 0 -1.8762 -0.5150 -0.8728 H 0 0 0 0 0 0 0 0 0 2.3587 -6.4963 1.0112 H 0 0 0 0 0 0 0 0 0 3.2475 -6.2348 -0.5087 H 0 0 0 0 0 0 0 0 0 2.1392 -4.9825 0.1010 H 0 0 0 0 0 0 0 0 0 0.5767 -8.6534 -1.4443 H 0 0 0 0 0 0 0 0 0 2.3350 -8.3785 -1.4111 H 0 0 0 0 0 0 0 0 0 1.4462 -8.6400 0.1088 H 0 0 0 0 0 0 0 0 0 -1.5474 -5.0148 -1.8573 H 0 0 0 0 0 0 0 0 0 0.5696 -4.6183 1.8238 H 0 0 0 0 0 0 0 0 0 -2.0269 -2.5996 -1.8417 H 0 0 0 0 0 0 0 0 0 0.0907 -2.2031 1.8391 H 0 0 0 0 0 0 0 0 0 -1.5043 -0.6836 2.1521 H 0 0 0 0 0 0 0 0 0 -2.3016 0.6455 1.2768 H 0 0 0 0 0 0 0 0 0 -3.0243 -0.9811 1.2750 H 0 0 0 0 0 0 0 0 0 0.8146 1.8329 0.0041 H 0 0 0 0 0 0 0 0 0 1 15 1 0 2 0 0 1 33 1 0 2 0 0 2 15 2 0 2 0 0 3 4 1 0 2 0 0 3 8 1 0 2 0 0 3 9 1 0 2 0 0 3 16 1 0 2 0 0 4 5 1 0 2 0 0 4 17 1 0 2 0 0 4 18 1 0 2 0 0 5 10 2 0 2 0 0 5 11 1 0 2 0 0 6 7 1 0 2 0 0 6 12 2 0 2 0 0 6 13 1 0 2 0 0 7 14 1 0 2 0 0 7 15 1 0 2 0 0 7 19 1 0 2 0 0 8 20 1 0 2 0 0 8 21 1 0 2 0 0 8 22 1 0 2 0 0 9 23 1 0 2 0 0 9 24 1 0 2 0 0 9 25 1 0 2 0 0 10 12 1 0 2 0 0 10 26 1 0 2 0 0 11 13 2 0 2 0 0 11 27 1 0 2 0 0 12 28 1 0 2 0 0 13 29 1 0 2 0 0 14 30 1 0 2 0 0 14 31 1 0 2 0 0 14 32 1 0 2 0 0 M END > IBUPROFEN > 423 $$$$ edesign 63 67 0 0 0 0 0 0 0 0 0 -3.3982 9.3618 0.7029 F 0 0 0 0 0 0 0 0 0 -2.3539 4.5171 8.4340 F 0 0 0 0 0 0 0 0 0 1.3466 4.0132 -5.2252 O 0 0 0 0 0 0 0 0 0 0.2935 2.9594 -1.1467 N 0 0 0 0 0 0 0 0 0 2.7212 2.3350 -4.5365 N 0 0 0 0 0 0 0 0 0 2.9594 3.1386 -6.5722 N 0 0 0 0 0 0 0 0 0 2.2130 2.1351 -3.1771 C 0 0 0 0 0 0 0 0 0 0.7311 1.7513 -3.2347 C 0 0 0 0 0 0 0 0 0 2.3593 3.4342 -2.3787 C 0 0 0 0 0 0 0 0 0 0.1803 1.6563 -1.8106 C 0 0 0 0 0 0 0 0 0 1.7234 3.2513 -0.9992 C 0 0 0 0 0 0 0 0 0 -0.2449 2.7904 0.2096 C 0 0 0 0 0 0 0 0 0 -0.0583 4.0884 0.9977 C 0 0 0 0 0 0 0 0 0 3.7607 1.6236 -5.1309 C 0 0 0 0 0 0 0 0 0 -0.6775 3.9342 2.3883 C 0 0 0 0 0 0 0 0 0 2.2591 3.2336 -5.4262 C 0 0 0 0 0 0 0 0 0 -0.4909 5.2322 3.1765 C 0 0 0 0 0 0 0 0 0 3.9133 2.1349 -6.4216 C 0 0 0 0 0 0 0 0 0 4.5823 0.5962 -4.6938 C 0 0 0 0 0 0 0 0 0 -1.2700 6.3389 2.5136 C 0 0 0 0 0 0 0 0 0 -0.9902 5.0406 4.5854 C 0 0 0 0 0 0 0 0 0 4.8880 1.6154 -7.2591 C 0 0 0 0 0 0 0 0 0 5.5487 0.0826 -5.5369 C 0 0 0 0 0 0 0 0 0 5.7046 0.5941 -6.8134 C 0 0 0 0 0 0 0 0 0 -2.6208 6.1803 2.2663 C 0 0 0 0 0 0 0 0 0 -0.1767 5.3615 5.6561 C 0 0 0 0 0 0 0 0 0 -0.6345 7.5141 2.1585 C 0 0 0 0 0 0 0 0 0 -2.2634 4.5494 4.8062 C 0 0 0 0 0 0 0 0 0 -3.3363 7.1944 1.6585 C 0 0 0 0 0 0 0 0 0 -0.6334 5.1862 6.9486 C 0 0 0 0 0 0 0 0 0 -1.3480 8.5298 1.5510 C 0 0 0 0 0 0 0 0 0 -2.7225 4.3737 6.0978 C 0 0 0 0 0 0 0 0 0 -2.6998 8.3699 1.2976 C 0 0 0 0 0 0 0 0 0 -1.9065 4.6894 7.1709 C 0 0 0 0 0 0 0 0 0 2.7772 1.3399 -2.6898 H 0 0 0 0 0 0 0 0 0 0.1795 2.5110 -3.7886 H 0 0 0 0 0 0 0 0 0 0.6237 0.7872 -3.7318 H 0 0 0 0 0 0 0 0 0 3.4164 3.6738 -2.2635 H 0 0 0 0 0 0 0 0 0 1.8568 4.2447 -2.9067 H 0 0 0 0 0 0 0 0 0 0.7489 0.9138 -1.2508 H 0 0 0 0 0 0 0 0 0 -0.8674 1.3577 -1.8464 H 0 0 0 0 0 0 0 0 0 1.8487 4.1651 -0.4184 H 0 0 0 0 0 0 0 0 0 2.2106 2.4247 -0.4822 H 0 0 0 0 0 0 0 0 0 -1.3065 2.5499 0.1517 H 0 0 0 0 0 0 0 0 0 0.2842 1.9808 0.7123 H 0 0 0 0 0 0 0 0 0 1.0056 4.3042 1.0957 H 0 0 0 0 0 0 0 0 0 -0.5481 4.9072 0.4707 H 0 0 0 0 0 0 0 0 0 -1.7414 3.7184 2.2904 H 0 0 0 0 0 0 0 0 0 -0.1877 3.1155 2.9154 H 0 0 0 0 0 0 0 0 0 0.5667 5.4951 3.1984 H 0 0 0 0 0 0 0 0 0 2.8215 3.6760 -7.3678 H 0 0 0 0 0 0 0 0 0 4.4675 0.1985 -3.6963 H 0 0 0 0 0 0 0 0 0 5.0086 2.0080 -8.2580 H 0 0 0 0 0 0 0 0 0 6.1889 -0.7178 -5.1965 H 0 0 0 0 0 0 0 0 0 6.4641 0.1892 -7.4659 H 0 0 0 0 0 0 0 0 0 -3.1171 5.2633 2.5479 H 0 0 0 0 0 0 0 0 0 0.8163 5.7491 5.4824 H 0 0 0 0 0 0 0 0 0 0.4199 7.6387 2.3563 H 0 0 0 0 0 0 0 0 0 -2.8997 4.3032 3.9689 H 0 0 0 0 0 0 0 0 0 -4.3915 7.0700 1.4647 H 0 0 0 0 0 0 0 0 0 0.0025 5.4364 7.7849 H 0 0 0 0 0 0 0 0 0 -0.8513 9.4477 1.2734 H 0 0 0 0 0 0 0 0 0 -3.7171 3.9896 6.2700 H 0 0 0 0 0 0 0 0 0 1 33 1 0 2 0 0 2 34 1 0 2 0 0 3 16 2 0 2 0 0 4 10 1 0 2 0 0 4 11 1 0 2 0 0 4 12 1 0 2 0 0 7 5 1 0 2 0 0 5 14 1 0 2 0 0 5 16 1 0 2 0 0 6 16 1 0 2 0 0 6 18 1 0 2 0 0 6 51 1 0 2 0 0 7 8 1 0 2 0 0 7 9 1 0 2 0 0 7 35 1 0 2 0 0 8 10 1 0 2 0 0 8 36 1 0 2 0 0 8 37 1 0 2 0 0 9 11 1 0 2 0 0 9 38 1 0 2 0 0 9 39 1 0 2 0 0 10 40 1 0 2 0 0 10 41 1 0 2 0 0 11 42 1 0 2 0 0 11 43 1 0 2 0 0 12 13 1 0 2 0 0 12 44 1 0 2 0 0 12 45 1 0 2 0 0 13 15 1 0 2 0 0 13 46 1 0 2 0 0 13 47 1 0 2 0 0 14 18 1 0 2 0 0 14 19 2 0 2 0 0 15 17 1 0 2 0 0 15 48 1 0 2 0 0 15 49 1 0 2 0 0 17 20 1 0 2 0 0 17 21 1 0 2 0 0 17 50 1 0 2 0 0 18 22 2 0 2 0 0 19 23 1 0 2 0 0 19 52 1 0 2 0 0 20 25 2 0 2 0 0 20 27 1 0 2 0 0 21 26 2 0 2 0 0 21 28 1 0 2 0 0 22 24 1 0 2 0 0 22 53 1 0 2 0 0 23 24 2 0 2 0 0 23 54 1 0 2 0 0 24 55 1 0 2 0 0 25 29 1 0 2 0 0 25 56 1 0 2 0 0 26 30 1 0 2 0 0 26 57 1 0 2 0 0 27 31 2 0 2 0 0 27 58 1 0 2 0 0 28 32 2 0 2 0 0 28 59 1 0 2 0 0 29 33 2 0 2 0 0 29 60 1 0 2 0 0 30 34 2 0 2 0 0 30 61 1 0 2 0 0 31 33 1 0 2 0 0 31 62 1 0 2 0 0 32 34 1 0 2 0 0 32 63 1 0 2 0 0 M END > PIMOZIDE > 424 $$$$ edesign 35 37 0 0 0 0 0 0 0 0999 V2000 -0.0804 -8.6809 0.8044 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4433 0.8833 -2.3917 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0772 -0.8141 -1.9721 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7870 -3.1085 -1.3157 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9488 -3.4164 -1.1551 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2522 -1.2192 -1.7847 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9860 -4.4288 -0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3802 -4.6009 -0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6741 -6.7268 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1387 -5.4879 -0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9020 -5.8497 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0639 -6.8908 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0189 -2.5349 -1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2222 -7.8623 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4888 -8.0063 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 -8.9857 -0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7638 -7.1674 -1.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5936 -9.1148 -1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9477 -7.3076 -2.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8622 -8.2765 -2.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2162 -0.3980 -2.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3272 1.7680 -2.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9311 -5.3589 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0675 -2.6732 -1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9707 -5.9863 -0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4722 -7.8511 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1616 -0.8869 -1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2056 -9.6402 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0510 -6.4109 -2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3096 -9.8718 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1617 -6.6596 -3.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7879 -8.3815 -2.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3103 1.8415 -1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2504 1.3693 -3.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 2.7573 -2.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 21 2 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 13 2 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > MEBENDAZOLE > 425 $$$$ edesign 41 44 0 0 0 0 0 0 0 0999 V2000 0.4261 -4.6248 -0.0569 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 1.2221 -0.0496 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7578 -0.5839 3.5115 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4796 -1.1403 5.9714 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6466 1.0896 2.2318 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0681 -1.7946 3.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2908 0.0250 4.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1314 -1.5380 4.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 0.1689 5.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 -0.0418 2.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5494 -0.9345 6.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5936 -0.7879 1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0825 -0.1206 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0095 1.7449 1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6965 -2.1813 1.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 1.8028 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3101 -0.8512 -1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2981 -2.8936 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2026 -2.2285 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2582 2.3745 1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6050 2.4795 -1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6675 3.0450 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8426 3.0965 -1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5523 -2.0158 2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5584 -2.6353 3.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0679 -0.6141 5.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7054 1.0072 4.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7086 -2.4480 4.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7970 -0.7412 4.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6001 0.8616 5.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5326 0.5531 6.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1068 -1.8621 7.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1129 -0.6359 7.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2224 -0.1527 6.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0872 -2.7015 1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7017 -0.3401 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5107 -2.7891 -2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9044 2.3358 1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 2.5242 -2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6322 3.5302 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1654 3.6196 -2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 10 2 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 20 2 0 0 0 0 15 18 2 0 0 0 0 15 35 1 0 0 0 0 16 21 2 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > LOXAPINE > 426 $$$$ edesign 57 58 0 0 0 0 0 0 0 0 0 1.2101 -0.0880 -0.1302 O 0 0 0 0 0 0 0 0 0 1.4340 -0.5532 -2.8469 O 0 0 0 0 0 0 0 0 0 2.4979 -2.4188 -2.3264 O 0 0 0 0 0 0 0 0 0 0.9413 2.5627 -7.7005 N 0 0 0 0 0 0 0 0 0 -0.1010 -2.0895 -0.4700 C 0 0 0 0 0 0 0 0 0 -0.5875 -2.0683 0.9805 C 0 0 0 0 0 0 0 0 0 -1.0769 -1.3021 -1.3467 C 0 0 0 0 0 0 0 0 0 1.2871 -1.4512 -0.5517 C 0 0 0 0 0 0 0 0 0 -1.9756 -2.7066 1.0622 C 0 0 0 0 0 0 0 0 0 -2.4650 -1.9404 -1.2650 C 0 0 0 0 0 0 0 0 0 -2.9514 -1.9192 0.1855 C 0 0 0 0 0 0 0 0 0 2.2384 -2.2012 0.3446 C 0 0 0 0 0 0 0 0 0 1.7841 -1.5102 -1.9732 C 0 0 0 0 0 0 0 0 0 2.3665 -3.5723 0.2235 C 0 0 0 0 0 0 0 0 0 2.9872 -1.5174 1.2841 C 0 0 0 0 0 0 0 0 0 3.2391 -4.2603 1.0458 C 0 0 0 0 0 0 0 0 0 3.8598 -2.2054 2.1063 C 0 0 0 0 0 0 0 0 0 3.9840 -3.5772 1.9888 C 0 0 0 0 0 0 0 0 0 1.9129 -0.6100 -4.2164 C 0 0 0 0 0 0 0 0 0 1.3924 0.5446 -4.9665 C 0 0 0 0 0 0 0 0 0 0.4567 2.6202 -6.3149 C 0 0 0 0 0 0 0 0 0 0.1440 1.5356 -8.3842 C 0 0 0 0 0 0 0 0 0 0.5961 3.8482 -8.3220 C 0 0 0 0 0 0 0 0 0 0.9773 1.4655 -5.5648 C 0 0 0 0 0 0 0 0 0 0.8260 1.1521 -9.6990 C 0 0 0 0 0 0 0 0 0 1.5590 4.9291 -7.8266 C 0 0 0 0 0 0 0 0 0 -0.0482 -3.1202 -0.8205 H 0 0 0 0 0 0 0 0 0 0.1077 -2.6292 1.6051 H 0 0 0 0 0 0 0 0 0 -0.6403 -1.0375 1.3309 H 0 0 0 0 0 0 0 0 0 -1.1297 -0.2713 -0.9963 H 0 0 0 0 0 0 0 0 0 -0.7303 -1.3172 -2.3801 H 0 0 0 0 0 0 0 0 0 -1.9228 -3.7373 0.7117 H 0 0 0 0 0 0 0 0 0 -2.3222 -2.6915 2.0955 H 0 0 0 0 0 0 0 0 0 -3.1602 -1.3794 -1.8896 H 0 0 0 0 0 0 0 0 0 -2.4121 -2.9711 -1.6155 H 0 0 0 0 0 0 0 0 0 -3.9403 -2.3739 0.2437 H 0 0 0 0 0 0 0 0 0 -3.0043 -0.8884 0.5359 H 0 0 0 0 0 0 0 0 0 2.1035 0.2760 -0.1967 H 0 0 0 0 0 0 0 0 0 1.7845 -4.1060 -0.5133 H 0 0 0 0 0 0 0 0 0 2.8906 -0.4456 1.3755 H 0 0 0 0 0 0 0 0 0 3.3386 -5.3316 0.9516 H 0 0 0 0 0 0 0 0 0 4.4451 -1.6711 2.8401 H 0 0 0 0 0 0 0 0 0 4.6655 -4.1147 2.6315 H 0 0 0 0 0 0 0 0 0 3.0026 -0.5853 -4.2216 H 0 0 0 0 0 0 0 0 0 1.5682 -1.5323 -4.6839 H 0 0 0 0 0 0 0 0 0 0.8015 3.5425 -5.8474 H 0 0 0 0 0 0 0 0 0 -0.6330 2.5955 -6.3097 H 0 0 0 0 0 0 0 0 0 0.0624 0.6551 -7.7470 H 0 0 0 0 0 0 0 0 0 -0.8517 1.9273 -8.5922 H 0 0 0 0 0 0 0 0 0 0.6747 3.7606 -9.4057 H 0 0 0 0 0 0 0 0 0 -0.4246 4.1196 -8.0526 H 0 0 0 0 0 0 0 0 0 1.8032 0.7175 -9.4882 H 0 0 0 0 0 0 0 0 0 0.2112 0.4242 -10.2284 H 0 0 0 0 0 0 0 0 0 0.9496 2.0414 -10.3171 H 0 0 0 0 0 0 0 0 0 1.5083 4.9903 -6.7395 H 0 0 0 0 0 0 0 0 0 2.5753 4.6768 -8.1293 H 0 0 0 0 0 0 0 0 0 1.2794 5.8902 -8.2580 H 0 0 0 0 0 0 0 0 0 8 1 1 0 2 0 0 1 38 1 0 2 0 0 2 13 1 0 2 0 0 2 19 1 0 2 0 0 3 13 2 0 2 0 0 4 21 1 0 2 0 0 4 22 1 0 2 0 0 4 23 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 8 5 1 0 2 0 0 5 27 1 0 2 0 0 6 9 1 0 2 0 0 6 28 1 0 2 0 0 6 29 1 0 2 0 0 7 10 1 0 2 0 0 7 30 1 0 2 0 0 7 31 1 0 2 0 0 8 12 1 0 2 0 0 8 13 1 0 2 0 0 9 11 1 0 2 0 0 9 32 1 0 2 0 0 9 33 1 0 2 0 0 10 11 1 0 2 0 0 10 34 1 0 2 0 0 10 35 1 0 2 0 0 11 36 1 0 2 0 0 11 37 1 0 2 0 0 12 14 2 0 2 0 0 12 15 1 0 2 0 0 14 16 1 0 2 0 0 14 39 1 0 2 0 0 15 17 2 0 2 0 0 15 40 1 0 2 0 0 16 18 2 0 2 0 0 16 41 1 0 2 0 0 17 18 1 0 2 0 0 17 42 1 0 2 0 0 18 43 1 0 2 0 0 19 20 1 0 2 0 0 19 44 1 0 2 0 0 19 45 1 0 2 0 0 20 24 3 0 2 0 0 21 24 1 0 2 0 0 21 46 1 0 2 0 0 21 47 1 0 2 0 0 22 25 1 0 2 0 0 22 48 1 0 2 0 0 22 49 1 0 2 0 0 23 26 1 0 2 0 0 23 50 1 0 2 0 0 23 51 1 0 2 0 0 25 52 1 0 2 0 0 25 53 1 0 2 0 0 25 54 1 0 2 0 0 26 55 1 0 2 0 0 26 56 1 0 2 0 0 26 57 1 0 2 0 0 M END > OXYBUTYNIN > 427 $$$$ edesign 56 57 0 0 0 0 0 0 0 0999 0.6587 1.5845 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0055 0.1347 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2528 -0.6359 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6310 0.1940 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8610 2.2493 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7977 -0.5300 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0306 1.5300 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2273 -1.9819 0.2965 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 -0.0564 0.5568 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4653 -2.7468 0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4888 2.2942 -0.2936 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8849 3.6077 0.1569 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5452 -0.4526 -0.4164 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9213 -10.9491 0.8866 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1655 -4.2193 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6152 -6.9224 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2217 -4.8421 -0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8402 -4.9464 1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5650 -6.2964 1.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9469 -6.1917 -0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3448 -8.2503 0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0423 -8.7129 1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7267 -10.2093 1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8294 -10.9897 2.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4942 -12.3322 0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 2.4512 1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2516 -1.8510 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2420 3.9864 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7758 -1.6085 -0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9630 2.0462 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3892 -2.4443 0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1779 -2.4605 -0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8905 -2.5371 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4803 -4.2729 -1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8017 -4.4587 2.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3107 -6.8638 2.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9869 -6.6769 -1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8996 -8.5416 2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1789 -8.1709 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9156 -10.3887 0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4267 -10.5472 2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3379 -11.4950 2.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7358 -11.5315 1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 -9.9727 2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3612 -12.9383 0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 -12.7363 1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7771 -12.3484 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2734 1.4698 1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3668 2.9859 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9923 3.0176 0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1761 -2.1415 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 -2.4133 -0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4621 -2.0649 -1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5814 3.5497 1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8685 3.6257 -0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3112 5.0726 0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 10 15 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 26 1 0 0 0 0 12 28 1 0 0 0 0 13 27 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > TRIMETHOBENZAMIDE > 428 $$$$ edesign 32 34 0 0 0 0 0 0 0 0 0 -0.4842 -0.2447 -3.4899 Cl 0 0 0 0 0 0 0 0 0 0.6892 3.2963 0.0559 O 0 0 0 0 0 0 0 0 0 1.0995 -4.9937 -0.4227 O 0 5 0 0 0 0 0 0 0 -0.4343 -5.0100 1.0256 O 0 0 0 0 0 0 0 0 0 -0.0733 1.2386 0.0682 N 0 0 0 0 0 0 0 0 0 2.5228 0.9534 -1.3938 N 0 0 0 0 0 0 0 0 0 0.2998 -4.3943 0.2735 N 0 3 0 0 0 0 0 0 0 0.9832 -0.8231 -0.7175 C 0 0 0 0 0 0 0 0 0 0.0653 -0.1407 0.0780 C 0 0 0 0 0 0 0 0 0 1.9024 -0.1449 -1.6448 C 0 0 0 0 0 0 0 0 0 2.1308 -0.7742 -2.9658 C 0 0 0 0 0 0 0 0 0 1.0492 -2.2230 -0.6437 C 0 0 0 0 0 0 0 0 0 -0.7677 -0.8630 0.9351 C 0 0 0 0 0 0 0 0 0 2.3614 1.6582 -0.1225 C 0 0 0 0 0 0 0 0 0 0.2201 -2.9178 0.2057 C 0 0 0 0 0 0 0 0 0 0.9320 2.1090 0.0068 C 0 0 0 0 0 0 0 0 0 -0.6903 -2.2367 0.9970 C 0 0 0 0 0 0 0 0 0 1.0869 -0.8666 -3.8884 C 0 0 0 0 0 0 0 0 0 3.3910 -1.2721 -3.2958 C 0 0 0 0 0 0 0 0 0 1.3072 -1.4544 -5.1186 C 0 0 0 0 0 0 0 0 0 3.5979 -1.8570 -4.5283 C 0 0 0 0 0 0 0 0 0 2.5584 -1.9510 -5.4365 C 0 0 0 0 0 0 0 0 0 1.7567 -2.7591 -1.2589 H 0 0 0 0 0 0 0 0 0 -0.9736 1.5976 0.1051 H 0 0 0 0 0 0 0 0 0 -1.4799 -0.3392 1.5554 H 0 0 0 0 0 0 0 0 0 2.6079 0.9875 0.7006 H 0 0 0 0 0 0 0 0 0 3.0215 2.5252 -0.0994 H 0 0 0 0 0 0 0 0 0 -1.3402 -2.7838 1.6639 H 0 0 0 0 0 0 0 0 0 4.2037 -1.1996 -2.5882 H 0 0 0 0 0 0 0 0 0 0.5010 -1.5267 -5.8336 H 0 0 0 0 0 0 0 0 0 4.5737 -2.2424 -4.7847 H 0 0 0 0 0 0 0 0 0 2.7258 -2.4101 -6.3996 H 0 0 0 0 0 0 0 0 0 1 18 1 0 2 0 0 2 16 2 0 2 0 0 3 7 1 0 2 0 0 4 7 2 0 2 0 0 5 9 1 0 2 0 0 5 16 1 0 2 0 0 5 24 1 0 2 0 0 6 10 2 0 2 0 0 6 14 1 0 2 0 0 7 15 1 0 2 0 0 8 9 2 0 2 0 0 8 10 1 0 2 0 0 8 12 1 0 2 0 0 9 13 1 0 2 0 0 10 11 1 0 2 0 0 11 18 1 0 2 0 0 11 19 2 0 2 0 0 12 15 2 0 2 0 0 12 23 1 0 2 0 0 13 17 2 0 2 0 0 13 25 1 0 2 0 0 14 16 1 0 2 0 0 14 26 1 0 2 0 0 14 27 1 0 2 0 0 15 17 1 0 2 0 0 17 28 1 0 2 0 0 18 20 2 0 2 0 0 19 21 1 0 2 0 0 19 29 1 0 2 0 0 20 22 1 0 2 0 0 20 30 1 0 2 0 0 21 22 2 0 2 0 0 21 31 1 0 2 0 0 22 32 1 0 2 0 0 M END > CLONAZEPAM > 429 $$$$ edesign 32 32 0 0 0 0 0 0 0 0999 V2000 -0.6682 -1.1194 -0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0608 -0.8143 -0.0141 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 2.6666 -0.8251 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3950 0.8023 -0.4309 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7611 0.9551 -0.4258 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7121 -1.2135 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7483 -1.8248 1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5070 -0.7293 2.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7906 -2.3550 -0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3767 -0.5157 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9475 -0.3498 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3503 -1.3649 3.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6965 0.2328 2.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7574 -1.7884 -2.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 1.4829 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7107 -2.0823 -3.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9713 -2.5845 1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7231 -2.2812 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5993 -0.1815 2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7187 -2.9078 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9426 -3.0253 -0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5233 -2.0747 3.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2701 -1.8854 4.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 -0.5875 4.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6893 0.8316 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 0.8894 3.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 -0.3370 2.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4466 1.2691 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5362 1.5272 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9476 -1.1401 -2.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5205 -2.7306 -2.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6869 -1.6762 -4.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 15 2 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 4 28 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > BUTALBITAL > 430 $$$$ edesign 83 84 0 0 0 0 0 0 0 0999 V2000 0.2188 1.7083 -0.6473 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7934 1.6742 -2.1119 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2836 -4.0829 -0.8311 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8049 3.4549 -6.4230 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5138 -2.3535 -0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1194 5.2987 -5.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4160 -3.2586 -0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1464 0.8279 -5.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0943 -1.8475 -0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 3.9076 -4.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2692 -2.2815 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0968 1.7640 -4.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0378 -2.7458 -0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 3.0447 -5.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8459 -0.4899 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8349 3.4904 -3.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 -0.9241 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7439 1.3466 -3.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5373 -0.0237 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7148 2.2080 -3.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9183 2.3420 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4786 -1.1667 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7480 -3.2411 0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7559 -3.1664 -2.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2506 6.0371 -4.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4338 5.2148 -6.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1941 6.0565 -5.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7400 -2.4920 -0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 -4.1001 -2.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3403 -4.1758 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 -0.5096 -4.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5325 1.4423 -5.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9054 0.6005 -6.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8919 3.8696 -0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6401 1.9123 0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6686 0.2092 -0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 4.1608 -3.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5377 -0.5628 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 0.3495 -3.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3061 -0.5876 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5053 -1.5327 -0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3118 -0.5343 -1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0606 -4.0867 0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7747 -3.6071 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5755 -2.6620 1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5891 -2.5341 -2.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 -3.5324 -2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0686 -4.0120 -2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1864 5.4972 -4.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3447 7.0432 -5.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 6.0968 -3.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6279 4.6888 -7.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5278 6.2210 -7.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3695 4.6750 -7.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 6.1162 -4.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 7.0627 -5.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 5.5305 -5.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7939 -1.8386 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5694 -3.1988 -0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7998 -1.8926 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3888 -4.6462 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1615 -4.8069 -2.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 -3.4467 -2.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4001 -3.5763 1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1697 -4.8826 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3971 -4.7219 0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2386 -0.3476 -3.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8261 -1.1866 -5.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0795 -0.9473 -4.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5891 2.3951 -5.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2917 0.7652 -5.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7042 1.6043 -4.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0821 0.1628 -7.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6646 -0.0766 -7.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9620 1.5533 -7.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4746 4.2758 0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9067 4.2438 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2756 4.1776 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4161 0.8664 0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7152 2.0344 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 2.5300 1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 -4.3856 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3722 3.2276 -7.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 21 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 13 1 0 0 0 0 3 82 1 0 0 0 0 4 14 1 0 0 0 0 4 83 1 0 0 0 0 5 9 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 15 19 2 0 0 0 0 15 36 1 0 0 0 0 16 20 2 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 M END > PROBUCOL > DISCONTINUED > 431 $$$$ edesign 44 47 0 0 0 0 0 0 0 0999 -0.0115 1.5158 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2123 0.0178 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4907 1.7049 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4128 0.4341 -1.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5373 -0.5514 -1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2400 1.1362 -0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3771 2.1328 -1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4438 1.5091 -2.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8014 2.0997 1.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2112 5.6606 2.4317 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1024 2.3667 1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0434 -0.7491 0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4570 -1.8885 -1.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6023 1.2292 -0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 4.1975 2.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8787 6.1454 3.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6649 3.6236 1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4879 2.4645 1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3863 -2.6747 -0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1297 -2.1101 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2311 1.9013 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0205 -0.0251 -2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4363 1.9656 -1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1857 3.2055 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0188 2.2902 -2.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2316 1.0501 -3.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8525 1.8289 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4101 1.7008 2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2288 5.8639 2.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5193 2.8065 1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6229 -0.3056 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0385 -2.3269 -2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1806 0.7877 -1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.7909 3.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3982 3.9272 2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9277 5.8500 3.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3955 5.7137 4.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 7.2322 3.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3911 3.8938 1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1411 4.0301 0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9879 2.9847 1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4622 -3.7340 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 -2.7315 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3079 1.9835 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 2 12 2 0 0 0 0 3 6 2 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 5 13 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 17 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 11 18 2 0 0 0 0 11 30 1 0 0 0 0 12 20 1 0 0 0 0 12 31 1 0 0 0 0 13 19 1 0 0 0 0 13 32 1 0 0 0 0 14 21 2 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 19 20 2 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > MAPROTILINE > 432 $$$$ edesign 30 30 0 0 0 0 0 0 0 0 0 -0.0918 1.4473 0.4625 O 0 0 0 0 0 0 0 0 0 1.0801 -0.4254 0.5206 O 0 0 0 0 0 0 0 0 0 -4.5308 -3.2583 -3.4773 O 0 0 0 0 0 0 0 0 0 -5.3499 -5.1624 -1.6632 O 0 0 0 0 0 0 0 0 0 -2.0915 0.0266 -0.8535 N 0 0 0 0 0 0 0 0 0 -1.2839 0.3914 -2.0063 N 0 0 0 0 0 0 0 0 0 -1.2123 -0.7156 0.0598 C 0 0 0 0 0 0 0 0 0 -0.7867 -2.0299 -0.5976 C 0 0 0 0 0 0 0 0 0 -2.0071 -2.8662 -0.8847 C 0 0 0 0 0 0 0 0 0 -1.9627 -1.0147 1.3592 C 0 0 0 0 0 0 0 0 0 0.0094 0.1124 0.3645 C 0 0 0 0 0 0 0 0 0 -2.7129 -2.6762 -2.0581 C 0 0 0 0 0 0 0 0 0 -2.4150 -3.8256 0.0233 C 0 0 0 0 0 0 0 0 0 -3.8351 -3.4443 -2.3237 C 0 0 0 0 0 0 0 0 0 -3.5338 -4.5953 -0.2355 C 0 0 0 0 0 0 0 0 0 -4.2491 -4.4060 -1.4071 C 0 0 0 0 0 0 0 0 0 -0.2643 -1.8172 -1.5303 H 0 0 0 0 0 0 0 0 0 -0.1232 -2.5742 0.0745 H 0 0 0 0 0 0 0 0 0 -2.8464 -1.6136 1.1388 H 0 0 0 0 0 0 0 0 0 -1.3103 -1.5654 2.0369 H 0 0 0 0 0 0 0 0 0 -2.2659 -0.0784 1.8275 H 0 0 0 0 0 0 0 0 0 -2.3351 0.8870 -0.3862 H 0 0 0 0 0 0 0 0 0 -2.3897 -1.9289 -2.7677 H 0 0 0 0 0 0 0 0 0 -1.8582 -3.9743 0.9367 H 0 0 0 0 0 0 0 0 0 -3.8502 -5.3443 0.4753 H 0 0 0 0 0 0 0 0 0 -1.0466 -0.4684 -2.4780 H 0 0 0 0 0 0 0 0 0 -1.8858 0.9078 -2.6302 H 0 0 0 0 0 0 0 0 0 0.6922 1.9785 0.6580 H 0 0 0 0 0 0 0 0 0 -4.1428 -3.8502 -4.1362 H 0 0 0 0 0 0 0 0 0 -5.0450 -5.9481 -2.1373 H 0 0 0 0 0 0 0 0 0 1 11 1 0 2 0 0 1 28 1 0 2 0 0 2 11 2 0 2 0 0 3 14 1 0 2 0 0 3 29 1 0 2 0 0 4 16 1 0 2 0 0 4 30 1 0 2 0 0 5 6 1 0 2 0 0 7 5 1 0 2 0 0 5 22 1 0 2 0 0 6 26 1 0 2 0 0 6 27 1 0 2 0 0 7 8 1 0 2 0 0 7 10 1 0 2 0 0 7 11 1 0 2 0 0 8 9 1 0 2 0 0 8 17 1 0 2 0 0 8 18 1 0 2 0 0 9 12 2 0 2 0 0 9 13 1 0 2 0 0 10 19 1 0 2 0 0 10 20 1 0 2 0 0 10 21 1 0 2 0 0 12 14 1 0 2 0 0 12 23 1 0 2 0 0 13 15 2 0 2 0 0 13 24 1 0 2 0 0 14 16 2 0 2 0 0 15 16 1 0 2 0 0 15 25 1 0 2 0 0 M END > CARBIDOPA > 433 $$$$ edesign 63 67 0 0 0 0 0 0 0 0999 -2.1322 0.9300 -0.1097 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3556 -0.3810 -0.0891 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5113 -2.3375 -1.1305 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0464 0.0259 -0.6154 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4063 -3.5443 -0.8235 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9912 -1.1252 -0.3194 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0654 2.0412 0.1206 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8439 -3.1782 -1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6419 1.1844 -1.4328 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9374 -2.6935 -0.8097 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8709 -1.4862 -0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4106 2.5932 -1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1067 2.8386 -1.0806 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3083 1.3177 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2117 0.9584 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7037 -3.9275 -1.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4092 -0.7546 -0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9454 -4.7321 -1.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3642 -1.8959 -0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2620 -5.1950 -2.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6137 -2.0299 -2.4914 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9770 1.4117 2.0359 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8628 -5.7146 -3.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2413 -0.8930 1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0153 -5.8212 -1.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0178 -3.1460 0.5434 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2177 -3.9094 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5841 0.4210 0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6844 0.7293 2.0216 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4102 2.9118 -3.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4736 3.4245 -0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9817 -1.3505 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2633 2.6294 1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0093 0.2193 -1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2614 -3.4964 -1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8871 -1.7563 -0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8532 -1.1562 -2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5921 1.0948 1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 1.9164 -0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7261 -3.6018 -1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4222 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0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 M END > HALCINONIDE > 434 $$$$ edesign 52 56 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -7.1241 -6.4764 -0.6422 O 0 0 0 0 0 0 0 0 0 -7.6154 -6.2114 -1.7225 N 0 0 0 0 0 0 0 0 0 -1.2862 -1.8822 0.8016 C 0 0 0 0 0 0 0 0 0 -1.4213 -0.5521 0.0127 C 0 0 0 0 0 0 0 0 0 -2.6897 -2.3320 1.1638 C 0 0 0 0 0 0 0 0 0 -3.4305 -2.6336 -0.1484 C 0 0 0 0 0 0 0 0 0 -4.8714 -3.0426 0.1746 C 0 0 0 0 0 0 0 0 0 -2.0260 -0.8909 -1.3363 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -3.4444 -1.4239 -1.0778 C 0 0 0 0 0 0 0 0 0 -0.3979 -1.4577 1.9764 C 0 0 0 0 0 0 0 0 0 -2.6268 -3.6022 2.0145 C 0 0 0 0 0 0 0 0 0 0.6562 -0.5392 1.3001 C 0 0 0 0 0 0 0 0 0 -4.8733 -4.1704 1.1509 C 0 0 0 0 0 0 0 0 0 -2.3436 0.4072 0.7677 C 0 0 0 0 0 0 0 0 0 -4.0443 -4.0186 2.4174 C 0 0 0 0 0 0 0 0 0 -5.6732 -3.2063 -1.0931 C 0 0 0 0 0 0 0 0 0 -5.4918 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2.9511 H 0 0 0 0 0 0 0 0 0 -4.4850 -3.2529 3.0558 H 0 0 0 0 0 0 0 0 0 -6.3991 -2.3954 -1.1536 H 0 0 0 0 0 0 0 0 0 -4.9977 -3.1297 -1.9451 H 0 0 0 0 0 0 0 0 0 -5.4656 -0.9733 0.2518 H 0 0 0 0 0 0 0 0 0 -6.5254 -2.0771 1.1610 H 0 0 0 0 0 0 0 0 0 -4.9264 -1.6422 1.8107 H 0 0 0 0 0 0 0 0 0 -5.5043 -6.0834 1.7523 H 0 0 0 0 0 0 0 0 0 0.9045 1.7168 0.0026 H 0 0 0 0 0 0 0 0 0 -7.5410 -4.5602 -3.0796 H 0 0 0 0 0 0 0 0 0 1.8290 -1.2420 -2.9629 H 0 0 0 0 0 0 0 0 0 10 1 1 0 2 0 0 1 50 1 0 2 0 0 2 3 1 0 2 0 0 2 23 1 0 2 0 0 3 24 2 0 2 0 0 4 5 1 0 2 0 0 4 6 1 0 2 0 0 4 12 1 0 2 0 0 4 26 1 0 2 0 0 5 9 1 0 2 0 0 5 10 1 0 2 0 0 5 16 1 0 2 0 0 6 7 1 0 2 0 0 6 13 1 0 2 0 0 6 27 1 0 2 0 0 7 8 1 0 2 0 0 7 11 1 0 2 0 0 7 28 1 0 2 0 0 8 15 1 0 2 0 0 8 18 1 0 2 0 0 8 19 1 0 2 0 0 9 11 1 0 2 0 0 9 29 1 0 2 0 0 9 30 1 0 2 0 0 10 14 1 0 2 0 0 10 20 1 0 2 0 0 11 31 1 0 2 0 0 11 32 1 0 2 0 0 12 14 1 0 2 0 0 12 33 1 0 2 0 0 12 34 1 0 2 0 0 13 17 1 0 2 0 0 13 35 1 0 2 0 0 13 36 1 0 2 0 0 14 37 1 0 2 0 0 14 38 1 0 2 0 0 15 17 1 0 2 0 0 15 21 2 0 2 0 0 16 39 1 0 2 0 0 16 40 1 0 2 0 0 16 41 1 0 2 0 0 17 42 1 0 2 0 0 17 43 1 0 2 0 0 18 22 1 0 2 0 0 18 44 1 0 2 0 0 18 45 1 0 2 0 0 19 46 1 0 2 0 0 19 47 1 0 2 0 0 19 48 1 0 2 0 0 20 25 3 0 2 0 0 21 23 1 0 2 0 0 21 49 1 0 2 0 0 22 23 2 0 2 0 0 22 24 1 0 2 0 0 24 51 1 0 2 0 0 25 52 1 0 2 0 0 M END > DANAZOL > 435 $$$$ edesign 32 33 0 0 0 0 0 0 0 0 0 -0.0164 1.3546 0.0095 O 0 0 0 0 0 0 0 0 0 -3.7177 -4.3778 -1.6794 O 0 0 0 0 0 0 0 0 0 -1.8206 -3.4934 -2.3880 O 0 0 0 0 0 0 0 0 0 -2.4300 -2.8826 -0.1955 C 0 0 0 0 0 0 0 0 0 -1.1478 -2.0931 -0.2534 C 0 0 0 0 0 0 0 0 0 -1.1742 -0.7215 -0.0936 C 0 0 0 0 0 0 0 0 0 -2.3517 -3.8997 0.9449 C 0 0 0 0 0 0 0 0 0 0.0551 -2.7432 -0.4608 C 0 0 0 0 0 0 0 0 0 0.0070 0.0050 -0.1470 C 0 0 0 0 0 0 0 0 0 -2.6335 -3.6068 -1.5013 C 0 0 0 0 0 0 0 0 0 1.2333 -2.0218 -0.5144 C 0 0 0 0 0 0 0 0 0 1.2117 -0.6490 -0.3609 C 0 0 0 0 0 0 0 0 0 -0.1527 1.8916 -1.2313 C 0 0 0 0 0 0 0 0 0 -0.2754 1.0630 -2.3375 C 0 0 0 0 0 0 0 0 0 -0.1753 3.2694 -1.3937 C 0 0 0 0 0 0 0 0 0 -0.4144 1.6114 -3.5977 C 0 0 0 0 0 0 0 0 0 -0.3145 3.8127 -2.6561 C 0 0 0 0 0 0 0 0 0 -0.4308 2.9848 -3.7574 C 0 0 0 0 0 0 0 0 0 -3.2662 -2.2054 -0.0215 H 0 0 0 0 0 0 0 0 0 -2.1134 -0.2147 0.0725 H 0 0 0 0 0 0 0 0 0 -1.5155 -4.5769 0.7709 H 0 0 0 0 0 0 0 0 0 -2.2045 -3.3759 1.8894 H 0 0 0 0 0 0 0 0 0 -3.2792 -4.4708 0.9868 H 0 0 0 0 0 0 0 0 0 0.0742 -3.8163 -0.5807 H 0 0 0 0 0 0 0 0 0 2.1713 -2.5320 -0.6762 H 0 0 0 0 0 0 0 0 0 2.1323 -0.0859 -0.4029 H 0 0 0 0 0 0 0 0 0 -0.2618 -0.0098 -2.2134 H 0 0 0 0 0 0 0 0 0 -0.0845 3.9166 -0.5338 H 0 0 0 0 0 0 0 0 0 -0.5099 0.9669 -4.4591 H 0 0 0 0 0 0 0 0 0 -0.3325 4.8851 -2.7830 H 0 0 0 0 0 0 0 0 0 -3.8483 -4.8425 -2.5173 H 0 0 0 0 0 0 0 0 0 -0.5389 3.4115 -4.7436 H 0 0 0 0 0 0 0 0 0 1 9 1 0 2 0 0 1 13 1 0 2 0 0 2 10 1 0 2 0 0 2 31 1 0 2 0 0 3 10 2 0 2 0 0 4 5 1 0 2 0 0 4 7 1 0 2 0 0 4 10 1 0 2 0 0 4 19 1 0 2 0 0 5 6 2 0 2 0 0 5 8 1 0 2 0 0 6 9 1 0 2 0 0 6 20 1 0 2 0 0 7 21 1 0 2 0 0 7 22 1 0 2 0 0 7 23 1 0 2 0 0 8 11 2 0 2 0 0 8 24 1 0 2 0 0 9 12 2 0 2 0 0 11 12 1 0 2 0 0 11 25 1 0 2 0 0 12 26 1 0 2 0 0 13 14 2 0 2 0 0 13 15 1 0 2 0 0 14 16 1 0 2 0 0 14 27 1 0 2 0 0 15 17 2 0 2 0 0 15 28 1 0 2 0 0 16 18 2 0 2 0 0 16 29 1 0 2 0 0 17 18 1 0 2 0 0 17 30 1 0 2 0 0 18 32 1 0 2 0 0 M END > FENOPROFEN > 436 $$$$ edesign 34 35 0 0 0 0 0 0 0 0999 V2000 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.2549 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4697 6.2490 -0.2009 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6330 5.8109 -2.0362 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 1.8620 -1.3139 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6818 4.1221 -0.7406 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1104 2.9587 4.8232 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 1.8752 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1543 3.1925 -1.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8726 7.2384 -2.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1340 4.8930 -2.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9058 3.5764 -2.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8324 0.9825 2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7573 3.1248 2.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9147 5.4132 -0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 1.3386 3.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4765 3.4874 3.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3811 2.5951 3.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1675 7.6553 -1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 1.1845 -1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0398 7.8148 -1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 7.4271 -3.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7071 5.2120 -3.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2932 2.8319 -3.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 0.0058 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0536 3.8179 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2543 0.6410 3.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 4.4633 3.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0003 7.0789 -1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0791 7.4666 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3458 8.7174 -1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7391 2.3335 5.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9882 3.8364 5.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 4 16 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 7 10 2 0 0 0 0 7 16 1 0 0 0 0 8 19 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 11 20 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 17 1 0 0 0 0 14 26 1 0 0 0 0 15 18 2 0 0 0 0 15 27 1 0 0 0 0 17 19 2 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > SULFACYTINE > DISCONTINUED > 437 $$$$ edesign 73 76 0 0 0 0 0 0 0 0999 -5.1775 1.2573 -0.0243 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 2.1484 1.2398 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9132 -1.2765 2.7968 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 -0.9857 2.2731 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9473 0.4203 4.1053 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7649 -0.8144 -0.4478 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8534 0.0549 1.3148 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3840 -0.0198 -0.1421 C 0 0 2 0 0 0 0 0 0 0 0 0 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-0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2981 -1.9130 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0092 -1.5947 -0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 -0.3052 -1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 0.9717 3.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0667 1.7943 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2231 1.1697 -0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9482 0.5025 2.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4307 -0.1710 -1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3098 -1.5325 -2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8533 -1.8512 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5179 -1.2990 2.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 -1.9269 1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7190 -2.1692 -2.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9490 -3.0952 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0257 -1.4820 0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5954 -0.8763 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0479 -0.0269 0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3772 -2.3789 2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1220 -3.3311 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4279 -2.8027 1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4795 2.9206 1.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6859 -0.3311 2.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6021 -1.0689 3.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8459 -1.7273 -1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3013 1.6541 3.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6754 1.8926 2.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9321 -0.0697 1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5400 2.4136 0.7396 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 1.0741 5.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4927 2.2714 5.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5051 0.3148 6.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1378 1.2888 7.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 4.4198 1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7237 5.0567 0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9160 -0.4260 6.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2900 -0.1875 5.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7270 2.0296 6.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 1.7911 7.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7842 0.7397 7.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3692 4.7773 0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0462 4.6927 2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4573 4.6992 1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0419 4.7838 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6404 6.1411 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 50 1 0 0 0 0 3 15 1 0 0 0 0 3 52 1 0 0 0 0 4 21 2 0 0 0 0 5 26 1 0 0 0 0 5 58 1 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 22 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 51 1 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 50 57 2 0 0 0 0 50 62 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 60 64 1 0 0 0 0 60 65 1 0 0 0 0 61 66 1 0 0 0 0 61 67 1 0 0 0 0 61 68 1 0 0 0 0 62 63 1 0 0 0 0 62 69 1 0 0 0 0 62 70 1 0 0 0 0 63 71 1 0 0 0 0 63 72 1 0 0 0 0 63 73 1 0 0 0 0 M END > BECLOMETHASONE DIPROPIONATE > 438 $$$$ edesign 12 11 0 0 0 0 0 0 0 0 0 0.8741 -0.6013 1.4627 Cl 0 0 0 0 0 0 0 0 0 -2.1099 -0.0702 -1.1205 F 0 0 0 0 0 0 0 0 0 -2.0881 -0.0825 1.1639 F 0 0 0 0 0 0 0 0 0 -1.4143 -1.9325 0.0052 F 0 0 0 0 0 0 0 0 0 1.9995 1.3624 1.1326 F 0 0 0 0 0 0 0 0 0 1.9777 1.3747 -1.1518 F 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 1.3449 1.8564 -0.0008 C 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 1.3809 2.9458 0.0047 H 0 0 0 0 0 0 0 0 0 8 1 1 0 2 0 0 2 9 1 0 2 0 0 3 9 1 0 2 0 0 4 9 1 0 2 0 0 5 10 1 0 2 0 0 6 10 1 0 2 0 0 7 8 1 0 2 0 0 7 10 1 0 2 0 0 8 9 1 0 2 0 0 8 11 1 0 2 0 0 10 12 1 0 2 0 0 M END > ISOFLURANE > 439 $$$$ edesign 23 23 0 0 0 0 0 0 0 0999 V2000 -1.9554 -1.3486 3.4884 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 1.3618 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5384 -0.6618 0.9712 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0181 -2.7988 0.0263 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8218 -4.1242 1.5364 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2473 -3.4789 4.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5204 -1.9929 0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0822 -2.8966 1.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 1.8030 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6018 1.7831 -1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7881 -2.5214 3.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1720 -4.0451 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4217 -0.4794 -0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8770 1.4268 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4226 2.8924 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 1.4173 0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6382 2.8716 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 1.4081 -2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6115 1.3821 -1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1594 -4.8998 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7112 -3.2323 4.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1138 -4.4146 3.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 8 2 0 0 0 0 5 8 1 0 0 0 0 5 13 2 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 13 21 1 0 0 0 0 M END > DACARBAZINE > 440 $$$$ edesign 57 58 0 0 0 0 0 0 0 0 0 0.3112 0.0670 0.1207 O 0 0 0 0 0 0 0 0 0 0.8995 -0.7712 2.6894 O 0 0 0 0 0 0 0 0 0 1.7649 -2.5890 1.7783 O 0 0 0 0 0 0 0 0 0 1.3011 1.6735 7.9212 N 0 0 0 0 0 0 0 0 0 -1.0521 -1.9094 0.3956 C 0 0 0 0 0 0 0 0 0 -1.8291 -1.2415 1.5319 C 0 0 0 0 0 0 0 0 0 -1.7566 -1.6345 -0.9344 C 0 0 0 0 0 0 0 0 0 0.3683 -1.3428 0.3471 C 0 0 0 0 0 0 0 0 0 -3.2495 -1.8081 1.5805 C 0 0 0 0 0 0 0 0 0 -3.1770 -2.2011 -0.8859 C 0 0 0 0 0 0 0 0 0 -3.9540 -1.5332 0.2504 C 0 0 0 0 0 0 0 0 0 1.1335 -2.0007 -0.7721 C 0 0 0 0 0 0 0 0 0 1.0622 -1.6136 1.6571 C 0 0 0 0 0 0 0 0 0 2.1359 -1.3077 -1.4248 C 0 0 0 0 0 0 0 0 0 0.8370 -3.2992 -1.1423 C 0 0 0 0 0 0 0 0 0 2.8378 -1.9112 -2.4514 C 0 0 0 0 0 0 0 0 0 1.5390 -3.9027 -2.1689 C 0 0 0 0 0 0 0 0 0 2.5377 -3.2078 -2.8251 C 0 0 0 0 0 0 0 0 0 1.5681 -1.0321 3.9517 C 0 0 0 0 0 0 0 0 0 1.2309 0.0294 4.9141 C 0 0 0 0 0 0 0 0 0 0.6247 1.9375 6.6442 C 0 0 0 0 0 0 0 0 0 2.7104 2.0450 7.7371 C 0 0 0 0 0 0 0 0 0 0.7404 2.6159 8.8986 C 0 0 0 0 0 0 0 0 0 0.9619 0.8760 5.6817 C 0 0 0 0 0 0 0 0 0 3.5479 1.4450 8.8683 C 0 0 0 0 0 0 0 0 0 -0.6519 2.1433 9.3220 C 0 0 0 0 0 0 0 0 0 -1.0086 -2.9848 0.5683 H 0 0 0 0 0 0 0 0 0 -1.3272 -1.4373 2.4794 H 0 0 0 0 0 0 0 0 0 -1.8726 -0.1661 1.3593 H 0 0 0 0 0 0 0 0 0 -1.8001 -0.5592 -1.1071 H 0 0 0 0 0 0 0 0 0 -1.2031 -2.1104 -1.7439 H 0 0 0 0 0 0 0 0 0 -3.2060 -2.8834 1.7531 H 0 0 0 0 0 0 0 0 0 -3.8030 -1.3322 2.3899 H 0 0 0 0 0 0 0 0 0 -3.6789 -2.0053 -1.8334 H 0 0 0 0 0 0 0 0 0 -3.1335 -3.2765 -0.7132 H 0 0 0 0 0 0 0 0 0 -4.9659 -1.9368 0.2850 H 0 0 0 0 0 0 0 0 0 -3.9975 -0.4578 0.0778 H 0 0 0 0 0 0 0 0 0 1.2247 0.3834 0.0972 H 0 0 0 0 0 0 0 0 0 2.3703 -0.2947 -1.1329 H 0 0 0 0 0 0 0 0 0 0.0571 -3.8422 -0.6291 H 0 0 0 0 0 0 0 0 0 3.6204 -1.3695 -2.9618 H 0 0 0 0 0 0 0 0 0 1.3076 -4.9172 -2.4578 H 0 0 0 0 0 0 0 0 0 3.0859 -3.6792 -3.6274 H 0 0 0 0 0 0 0 0 0 1.2412 -1.9952 4.3437 H 0 0 0 0 0 0 0 0 0 2.6465 -1.0509 3.7945 H 0 0 0 0 0 0 0 0 0 -0.4537 1.9563 6.8013 H 0 0 0 0 0 0 0 0 0 0.9516 2.9006 6.2521 H 0 0 0 0 0 0 0 0 0 3.0650 1.6623 6.7801 H 0 0 0 0 0 0 0 0 0 2.8048 3.1308 7.7517 H 0 0 0 0 0 0 0 0 0 1.3898 2.6621 9.7728 H 0 0 0 0 0 0 0 0 0 0.6666 3.6057 8.4480 H 0 0 0 0 0 0 0 0 0 3.4865 0.3575 8.8283 H 0 0 0 0 0 0 0 0 0 4.5868 1.7547 8.7547 H 0 0 0 0 0 0 0 0 0 3.1671 1.7955 9.8276 H 0 0 0 0 0 0 0 0 0 -1.3272 2.1911 8.4677 H 0 0 0 0 0 0 0 0 0 -0.5931 1.1161 9.6817 H 0 0 0 0 0 0 0 0 0 -1.0272 2.7862 10.1182 H 0 0 0 0 0 0 0 0 0 8 1 1 0 2 0 0 1 38 1 0 2 0 0 2 13 1 0 2 0 0 2 19 1 0 2 0 0 3 13 2 0 2 0 0 4 21 1 0 2 0 0 4 22 1 0 2 0 0 4 23 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 8 5 1 0 2 0 0 5 27 1 0 2 0 0 6 9 1 0 2 0 0 6 28 1 0 2 0 0 6 29 1 0 2 0 0 7 10 1 0 2 0 0 7 30 1 0 2 0 0 7 31 1 0 2 0 0 8 12 1 0 2 0 0 8 13 1 0 2 0 0 9 11 1 0 2 0 0 9 32 1 0 2 0 0 9 33 1 0 2 0 0 10 11 1 0 2 0 0 10 34 1 0 2 0 0 10 35 1 0 2 0 0 11 36 1 0 2 0 0 11 37 1 0 2 0 0 12 14 2 0 2 0 0 12 15 1 0 2 0 0 14 16 1 0 2 0 0 14 39 1 0 2 0 0 15 17 2 0 2 0 0 15 40 1 0 2 0 0 16 18 2 0 2 0 0 16 41 1 0 2 0 0 17 18 1 0 2 0 0 17 42 1 0 2 0 0 18 43 1 0 2 0 0 19 20 1 0 2 0 0 19 44 1 0 2 0 0 19 45 1 0 2 0 0 20 24 3 0 2 0 0 21 24 1 0 2 0 0 21 46 1 0 2 0 0 21 47 1 0 2 0 0 22 25 1 0 2 0 0 22 48 1 0 2 0 0 22 49 1 0 2 0 0 23 26 1 0 2 0 0 23 50 1 0 2 0 0 23 51 1 0 2 0 0 25 52 1 0 2 0 0 25 53 1 0 2 0 0 25 54 1 0 2 0 0 26 55 1 0 2 0 0 26 56 1 0 2 0 0 26 57 1 0 2 0 0 M END > OXYBUTYNIN > 441 $$$$ edesign 31 32 0 0 0 0 0 0 0 0 0 -0.0164 1.3546 0.0095 O 0 0 0 0 0 0 0 0 0 -1.8452 -8.2195 1.4193 O 0 0 0 0 0 0 0 0 0 -2.2063 -6.1228 2.0168 O 0 0 0 0 0 0 0 0 0 -1.0525 -6.3780 -0.0217 C 0 0 0 0 0 0 0 0 0 -1.0741 -4.8712 -0.0135 C 0 0 0 0 0 0 0 0 0 0.0846 -2.7788 -0.0136 C 0 0 0 0 0 0 0 0 0 -1.1588 -2.0985 0.0019 C 0 0 0 0 0 0 0 0 0 0.1006 -4.1839 -0.0213 C 0 0 0 0 0 0 0 0 0 -2.2968 -4.2024 -0.0038 C 0 0 0 0 0 0 0 0 0 -2.3515 -2.8426 0.0038 C 0 0 0 0 0 0 0 0 0 -1.7785 -6.8917 -1.2666 C 0 0 0 0 0 0 0 0 0 1.2785 -2.0364 -0.0151 C 0 0 0 0 0 0 0 0 0 -1.1765 -0.6941 0.0096 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -1.7436 -6.8970 1.2128 C 0 0 0 0 0 0 0 0 0 1.2278 -0.6776 -0.0016 C 0 0 0 0 0 0 0 0 0 1.3459 1.7862 -0.0012 C 0 0 0 0 0 0 0 0 0 -0.0198 -6.7265 -0.0336 H 0 0 0 0 0 0 0 0 0 1.0405 -4.7159 -0.0329 H 0 0 0 0 0 0 0 0 0 -3.2146 -4.7716 -0.0023 H 0 0 0 0 0 0 0 0 0 -3.3062 -2.3378 0.0155 H 0 0 0 0 0 0 0 0 0 -2.8112 -6.5432 -1.2547 H 0 0 0 0 0 0 0 0 0 -1.2786 -6.5163 -2.1596 H 0 0 0 0 0 0 0 0 0 -1.7629 -7.9816 -1.2726 H 0 0 0 0 0 0 0 0 0 2.2321 -2.5433 -0.0265 H 0 0 0 0 0 0 0 0 0 -2.1167 -0.1629 0.0210 H 0 0 0 0 0 0 0 0 0 2.1469 -0.1105 -0.0028 H 0 0 0 0 0 0 0 0 0 -2.2887 -8.5525 2.2114 H 0 0 0 0 0 0 0 0 0 1.8559 1.4014 0.8819 H 0 0 0 0 0 0 0 0 0 1.8389 1.4109 -0.8980 H 0 0 0 0 0 0 0 0 0 1.3819 2.8756 0.0043 H 0 0 0 0 0 0 0 0 0 1 14 1 0 2 0 0 1 17 1 0 2 0 0 2 15 1 0 2 0 0 2 28 1 0 2 0 0 3 15 2 0 2 0 0 4 5 1 0 2 0 0 4 11 1 0 2 0 0 4 15 1 0 2 0 0 4 18 1 0 2 0 0 5 8 2 0 2 0 0 5 9 1 0 2 0 0 6 7 2 0 2 0 0 6 8 1 0 2 0 0 6 12 1 0 2 0 0 7 10 1 0 2 0 0 7 13 1 0 2 0 0 8 19 1 0 2 0 0 9 10 2 0 2 0 0 9 20 1 0 2 0 0 10 21 1 0 2 0 0 11 22 1 0 2 0 0 11 23 1 0 2 0 0 11 24 1 0 2 0 0 12 16 2 0 2 0 0 12 25 1 0 2 0 0 13 14 2 0 2 0 0 13 26 1 0 2 0 0 14 16 1 0 2 0 0 16 27 1 0 2 0 0 17 29 1 0 2 0 0 17 30 1 0 2 0 0 17 31 1 0 2 0 0 M END > NAPROXEN > 442 $$$$ edesign 31 31 0 0 0 0 0 0 0 0999 V2000 4.3538 5.4392 -1.4529 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2003 1.5574 -0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0204 5.3457 0.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0178 1.4608 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1218 3.4981 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 4.1278 0.0243 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2924 -0.5351 0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1210 -0.5046 -1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2716 -2.0649 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 -2.0344 -1.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1527 -2.5654 -0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1401 2.1505 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3804 4.2478 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8048 4.5165 -1.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 -0.3591 0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3771 -0.1785 1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1446 -0.1801 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7313 -0.1496 -2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0432 -0.1263 -1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4194 -2.4199 1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1938 -2.4432 1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2264 -2.3910 -2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 -2.3894 -0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1379 -3.6553 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0050 -2.2104 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8643 1.9343 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2421 5.1956 0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1529 3.6663 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0324 5.0980 -1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9432 3.5687 -1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 13 2 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > LOMUSTINE > 443 $$$$ edesign 18 19 0 0 0 0 0 0 0 0999 V2000 0.0608 -4.5374 -0.1108 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0271 0.1908 -2.6865 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 1.3549 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0266 -0.0840 2.3915 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0418 -2.1362 1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0233 -0.7203 1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0383 -2.8024 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0631 -2.8486 2.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 -0.6904 -1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0179 -2.0836 -1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0649 -2.1366 3.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0468 -0.7440 3.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0772 -3.9285 2.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0156 -2.6007 -2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0813 -2.6526 4.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0492 -0.1938 4.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9055 1.6470 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 13 2 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 M END > CHLOROXINE > DISCONTINUED > 444 $$$$ edesign 32 33 0 0 0 0 0 0 0 0 0 -0.0164 1.3546 0.0095 O 0 0 0 0 0 0 0 0 0 -3.3884 -4.7035 1.1689 O 0 0 0 0 0 0 0 0 0 -1.3584 -3.9505 1.6110 O 0 0 0 0 0 0 0 0 0 -2.4298 -2.8828 -0.1956 C 0 0 0 0 0 0 0 0 0 -1.1476 -2.0931 -0.2534 C 0 0 0 0 0 0 0 0 0 -1.1741 -0.7215 -0.0936 C 0 0 0 0 0 0 0 0 0 -2.6363 -3.6180 -1.5214 C 0 0 0 0 0 0 0 0 0 0.0553 -2.7432 -0.4608 C 0 0 0 0 0 0 0 0 0 0.0071 0.0050 -0.1470 C 0 0 0 0 0 0 0 0 0 -2.3526 -3.8845 0.9276 C 0 0 0 0 0 0 0 0 0 1.2334 -2.0218 -0.5145 C 0 0 0 0 0 0 0 0 0 1.2118 -0.6489 -0.3609 C 0 0 0 0 0 0 0 0 0 -0.1528 1.8916 -1.2313 C 0 0 0 0 0 0 0 0 0 -0.2756 1.0630 -2.3375 C 0 0 0 0 0 0 0 0 0 -0.1755 3.2694 -1.3937 C 0 0 0 0 0 0 0 0 0 -0.4147 1.6114 -3.5977 C 0 0 0 0 0 0 0 0 0 -0.3148 3.8127 -2.6560 C 0 0 0 0 0 0 0 0 0 -0.4312 2.9848 -3.7574 C 0 0 0 0 0 0 0 0 0 -3.2660 -2.2056 -0.0216 H 0 0 0 0 0 0 0 0 0 -2.1133 -0.2148 0.0724 H 0 0 0 0 0 0 0 0 0 -1.8001 -4.2952 -1.6953 H 0 0 0 0 0 0 0 0 0 -3.5637 -4.1891 -1.4795 H 0 0 0 0 0 0 0 0 0 -2.6921 -2.8934 -2.3338 H 0 0 0 0 0 0 0 0 0 0.0744 -3.8163 -0.5807 H 0 0 0 0 0 0 0 0 0 2.1716 -2.5319 -0.6762 H 0 0 0 0 0 0 0 0 0 2.1324 -0.0858 -0.4029 H 0 0 0 0 0 0 0 0 0 -0.2620 -0.0098 -2.2134 H 0 0 0 0 0 0 0 0 0 -0.0846 3.9166 -0.5338 H 0 0 0 0 0 0 0 0 0 -0.5103 0.9669 -4.4590 H 0 0 0 0 0 0 0 0 0 -0.3328 4.8851 -2.7829 H 0 0 0 0 0 0 0 0 0 -3.3388 -5.3463 1.8896 H 0 0 0 0 0 0 0 0 0 -0.5393 3.4115 -4.7436 H 0 0 0 0 0 0 0 0 0 1 9 1 0 2 0 0 1 13 1 0 2 0 0 2 10 1 0 2 0 0 2 31 1 0 2 0 0 3 10 2 0 2 0 0 4 5 1 0 2 0 0 4 7 1 0 2 0 0 4 10 1 0 2 0 0 4 19 1 0 2 0 0 5 6 2 0 2 0 0 5 8 1 0 2 0 0 6 9 1 0 2 0 0 6 20 1 0 2 0 0 7 21 1 0 2 0 0 7 22 1 0 2 0 0 7 23 1 0 2 0 0 8 11 2 0 2 0 0 8 24 1 0 2 0 0 9 12 2 0 2 0 0 11 12 1 0 2 0 0 11 25 1 0 2 0 0 12 26 1 0 2 0 0 13 14 2 0 2 0 0 13 15 1 0 2 0 0 14 16 1 0 2 0 0 14 27 1 0 2 0 0 15 17 2 0 2 0 0 15 28 1 0 2 0 0 16 18 2 0 2 0 0 16 29 1 0 2 0 0 17 18 1 0 2 0 0 17 30 1 0 2 0 0 18 32 1 0 2 0 0 M END > FENOPROFEN > 445 $$$$ edesign 42 45 0 0 0 0 0 0 0 0999 V2000 -1.3935 0.6358 2.5937 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 1.3689 0.3468 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2384 3.4555 0.8790 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4999 -0.1264 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 -0.3439 -1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 -0.9543 1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2200 0.1493 1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1589 -0.5086 -1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 -1.6396 -1.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9325 -0.9211 1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1105 0.6414 -2.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2418 -1.8552 1.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6527 1.8600 0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4649 2.3879 0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5433 3.1600 0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5987 0.0367 1.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5369 -0.6205 -1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9426 -1.9513 -3.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4632 -1.7927 2.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6018 0.3297 -3.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 -2.7268 2.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2563 -0.3512 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5201 -0.9672 -3.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 -2.6972 2.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5973 -0.7195 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4085 -1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5743 -0.2144 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1737 1.6547 -1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 -1.8779 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5692 1.3104 0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5433 2.3293 0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3626 3.8447 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1613 0.2514 2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0515 -0.9185 -2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8756 -2.9638 -3.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5195 -1.7672 2.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.0995 -4.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3536 -3.4305 3.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3327 -0.4391 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9043 -1.2107 -4.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0564 -3.3784 3.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 15 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 17 2 0 0 0 0 9 18 1 0 0 0 0 9 26 1 0 0 0 0 10 19 1 0 0 0 0 10 27 1 0 0 0 0 11 20 1 0 0 0 0 11 28 1 0 0 0 0 12 21 2 0 0 0 0 12 29 1 0 0 0 0 13 22 2 0 0 0 0 13 30 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 23 1 0 0 0 0 17 34 1 0 0 0 0 18 23 2 0 0 0 0 18 35 1 0 0 0 0 19 24 2 0 0 0 0 19 36 1 0 0 0 0 20 25 2 0 0 0 0 20 37 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > CLOTRIMAZOLE > 446 $$$$ edesign 12 11 0 0 0 0 0 0 0 0 0 0.8460 -0.5855 -1.4814 Cl 0 0 0 0 0 0 0 0 0 -2.1099 -0.0702 -1.1205 F 0 0 0 0 0 0 0 0 0 -2.0881 -0.0825 1.1639 F 0 0 0 0 0 0 0 0 0 -1.4143 -1.9325 0.0052 F 0 0 0 0 0 0 0 0 0 1.9995 1.3624 1.1326 F 0 0 0 0 0 0 0 0 0 1.9777 1.3747 -1.1518 F 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 1.3449 1.8564 -0.0008 C 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 1.3809 2.9458 0.0047 H 0 0 0 0 0 0 0 0 0 8 1 1 0 2 0 0 2 9 1 0 2 0 0 3 9 1 0 2 0 0 4 9 1 0 2 0 0 5 10 1 0 2 0 0 6 10 1 0 2 0 0 7 8 1 0 2 0 0 7 10 1 0 2 0 0 8 9 1 0 2 0 0 8 11 1 0 2 0 0 10 12 1 0 2 0 0 M END > ISOFLURANE > 447 $$$$ edesign 34 35 0 0 0 0 0 0 0 0999 -0.0153 1.3775 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 0.0009 -0.0344 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2985 -0.4096 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2911 1.8158 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2093 2.2227 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7621 -1.8435 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1026 0.6796 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 -2.2652 1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 3.6902 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3160 1.7172 -0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5814 -3.5111 1.4869 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0385 -1.4818 2.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0696 4.5312 -0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0575 4.2405 0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1608 -0.8742 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 5.6102 0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9340 5.8992 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 6.4382 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 7.9337 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6224 2.8430 -0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9586 -2.4812 -0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6295 -1.9378 -0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1797 0.6704 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8222 -3.7817 2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9464 4.1118 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8319 3.5953 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5260 -1.1051 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8829 -1.7980 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9448 -0.3707 0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0524 6.0372 1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7062 6.5510 -0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1570 8.3229 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6582 8.3871 0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0919 8.1726 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 11 24 1 0 0 0 0 13 17 2 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > TOLMETIN > 448 $$$$ edesign 45 45 0 0 0 0 0 0 0 0999 -0.2023 1.6669 0.0045 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4233 -1.6311 -1.5739 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5621 1.6683 1.5270 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5709 0.0549 0.2296 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9652 1.0642 2.5736 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7731 4.0366 -1.1572 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7329 5.4859 0.4084 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4620 4.0390 2.7559 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 -0.1685 -1.7668 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2449 0.3332 4.3875 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3964 -0.0841 2.8725 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 0.2397 -0.0636 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3140 -0.3300 0.7900 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3612 -0.2046 -1.5163 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2046 0.2065 2.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 2.0915 0.2310 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2185 3.6169 0.1342 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6708 4.0597 0.3447 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1792 3.4633 1.6622 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9556 1.9495 1.6434 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8215 0.2886 -2.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1461 -0.3275 3.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4909 1.3401 2.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7765 -0.1265 0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2428 -1.4175 0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2859 0.2156 -1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7945 1.6490 -0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5850 4.0627 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2853 3.7034 -0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2429 3.6749 1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4849 1.5156 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8175 1.3782 -2.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7368 -0.1011 -3.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8395 -0.1461 2.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2906 -1.3990 3.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9019 1.7034 3.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5333 1.6291 3.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5930 1.0216 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1398 3.7320 -1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3924 5.8184 -0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6242 4.9919 2.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7604 0.1633 -2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4481 -0.0368 4.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7430 -0.4275 3.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1801 -1.8999 -1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 45 1 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 4 13 1 0 0 0 0 4 38 1 0 0 0 0 5 15 2 0 0 0 0 6 17 1 0 0 0 0 6 39 1 0 0 0 0 7 18 1 0 0 0 0 7 40 1 0 0 0 0 8 19 1 0 0 0 0 8 41 1 0 0 0 0 9 21 1 0 0 0 0 9 42 1 0 0 0 0 10 22 1 0 0 0 0 10 43 1 0 0 0 0 11 23 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 21 1 0 0 0 0 14 26 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 30 1 0 0 0 0 20 23 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > LACTULOSE > 449 $$$$ edesign 67 70 0 0 0 0 0 0 0 0999 V2000 3.5035 -5.4039 3.5907 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5172 -3.9866 -0.4924 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2344 1.8065 -6.0463 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3945 -2.5763 -3.5306 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0328 2.0787 -6.0228 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1623 -3.7241 -0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1825 -4.5069 -2.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 -2.2274 -1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6793 -3.9949 -3.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8397 -1.8344 -2.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2581 -2.1551 -4.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 -0.6296 -4.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9935 -0.2006 -6.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7572 -4.1453 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2348 -0.6472 -7.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3619 -0.8320 -6.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1327 1.2999 -6.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3198 -4.0964 1.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0359 -4.5859 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7021 -0.3228 -8.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2898 -0.4697 -5.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0686 -1.3763 -7.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6910 -1.7694 -6.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1627 -4.4826 2.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8793 -4.9732 0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 -4.9186 2.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0062 -0.7324 -9.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5449 -1.0489 -5.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6274 -1.7860 -8.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9461 -2.3486 -6.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 3.5364 -5.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2978 1.4677 -6.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1572 -1.4661 -9.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8723 -1.9901 -6.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 -4.3648 -2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0155 -5.5667 -1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3057 -1.6569 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 -2.0165 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -4.1152 -3.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4557 -4.5674 -4.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7379 -0.7647 -2.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8847 -2.0687 -2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8958 -2.5955 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0 0 0 0 0 0 0 0 0 0.8547 1.8797 -6.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8307 1.6795 -5.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7008 -1.7864 -10.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8528 -2.4429 -6.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 6 1 0 0 0 0 2 47 1 0 0 0 0 3 17 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 17 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 22 1 0 0 0 0 16 21 2 0 0 0 0 16 23 1 0 0 0 0 18 24 1 0 0 0 0 18 48 1 0 0 0 0 19 25 2 0 0 0 0 19 49 1 0 0 0 0 20 27 1 0 0 0 0 20 50 1 0 0 0 0 21 28 1 0 0 0 0 21 51 1 0 0 0 0 22 29 2 0 0 0 0 22 52 1 0 0 0 0 23 30 2 0 0 0 0 23 53 1 0 0 0 0 24 26 2 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 27 33 2 0 0 0 0 27 56 1 0 0 0 0 28 34 2 0 0 0 0 28 57 1 0 0 0 0 29 33 1 0 0 0 0 29 58 1 0 0 0 0 30 34 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 M END > LOPERAMIDE > 450 $$$$ edesign 36 38 0 0 0 0 0 0 0 0999 V2000 1.1743 -4.0714 0.9129 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5564 1.8932 2.3682 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0217 3.5626 2.0902 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2247 3.9467 1.6227 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4606 3.3231 -0.3996 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 1.6217 0.0927 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8163 0.7368 1.1612 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0955 0.2783 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 -0.5460 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 2.5468 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9772 -0.0723 1.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3643 2.1361 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6034 1.2832 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2548 -0.2538 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3890 -1.8943 1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2836 -0.5640 3.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1981 2.9969 1.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5818 -1.5793 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7585 -2.4015 0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 -1.0073 3.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6005 -0.5800 3.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5473 -1.4637 5.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8795 -1.0386 4.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8562 -1.4825 5.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8642 2.0449 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7577 3.4161 -0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4818 0.4652 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4603 1.8930 -0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9015 0.3805 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0276 -2.5390 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4813 -1.9786 -0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2336 -0.9938 3.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4002 -0.2337 2.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 -1.8073 5.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8988 -1.0511 5.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0796 -1.8412 6.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 5 12 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 17 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 18 2 0 0 0 0 14 29 1 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 23 2 0 0 0 0 21 33 1 0 0 0 0 22 24 2 0 0 0 0 22 34 1 0 0 0 0 23 24 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 M END > HALAZEPAM > DISCONTINUED > 451 $$$$ edesign 60 63 0 0 0 0 0 0 0 0999 V2000 0.0787 1.1928 0.1259 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0986 -0.7664 0.0552 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 -2.3800 -2.4365 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4152 -1.2430 -6.3441 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2547 -0.8841 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9977 -2.3933 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0543 -0.4730 -1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3001 -2.7396 -1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3015 -0.9196 -2.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4305 -2.7325 -3.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0409 -0.5487 1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3645 -2.6178 -4.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0605 -0.1486 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5808 -2.9099 -6.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3927 0.7621 1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 -1.5527 2.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0542 -4.3212 -6.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4889 -2.7496 -7.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1138 1.0697 2.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1361 -1.2451 3.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 -1.9691 -6.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4834 0.0664 3.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9336 -5.3877 -6.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9732 -2.8418 -8.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3085 -4.5494 -6.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8386 -2.5159 -7.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 -6.6823 -6.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8061 -2.6947 -9.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 -5.8440 -6.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6716 -2.3688 -8.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9120 -6.9104 -6.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1549 -2.4558 -9.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3617 -2.6835 0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 -2.9266 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0349 -0.9483 -1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1741 0.6104 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0917 -3.8091 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6367 -2.1868 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3120 -0.4627 -2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8544 -0.6056 -3.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 -2.0527 -3.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0631 -3.7557 -3.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1777 -3.3366 -4.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7749 -1.6091 -4.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1039 1.5460 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1442 -2.5775 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9227 1.6647 0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3881 2.0940 2.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4287 -2.0296 3.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0465 0.3068 4.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 -5.2096 -6.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0806 -3.0284 -8.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 -3.7162 -6.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2424 -2.4486 -6.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1376 -7.5155 -6.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4031 -2.7660 -10.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8562 -6.0222 -5.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7262 -2.1866 -8.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2894 -7.9218 -5.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8057 -2.3405 -10.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 47 1 0 0 0 0 2 13 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 21 3 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 12 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 15 45 1 0 0 0 0 16 20 2 0 0 0 0 16 46 1 0 0 0 0 17 23 2 0 0 0 0 17 25 1 0 0 0 0 18 24 2 0 0 0 0 18 26 1 0 0 0 0 19 22 2 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 22 50 1 0 0 0 0 23 27 1 0 0 0 0 23 51 1 0 0 0 0 24 28 1 0 0 0 0 24 52 1 0 0 0 0 25 29 2 0 0 0 0 25 53 1 0 0 0 0 26 30 2 0 0 0 0 26 54 1 0 0 0 0 27 31 2 0 0 0 0 27 55 1 0 0 0 0 28 32 2 0 0 0 0 28 56 1 0 0 0 0 29 31 1 0 0 0 0 29 57 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > DIFENOXIN > 452 $$$$ edesign 58 60 0 0 0 0 0 0 0 0999 V2000 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 4.0147 -0.8018 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.2549 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 -2.6530 2.7270 8.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4263 3.1125 9.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9146 2.8563 11.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7834 3.7899 11.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2952 4.0462 10.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5708 4.1830 13.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2738 5.5373 -2.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5177 4.8295 -4.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2567 4.5548 -4.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2296 4.7984 -2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1836 5.2466 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8057 7.2195 -4.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 6.7712 -5.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5176 7.1883 -1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7786 7.4630 -2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0944 8.1273 -4.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7614 6.4806 -4.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2203 2.8504 -3.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 1.1845 -1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3312 4.0639 4.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 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1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 21 24 2 0 0 0 0 21 48 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > GLIPIZIDE > 453 $$$$ edesign 140143 0 0 0 0 0 0 0 0999 -1.9754 4.3546 2.6473 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1683 2.6672 1.8083 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7401 5.6779 3.4719 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3627 5.5156 4.7673 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2034 6.7166 6.0492 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8093 6.6814 2.6797 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6812 2.8269 9.6288 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 5.1692 7.6963 O 0 0 0 0 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0 0 0 0 0 0 0 0.3519 -0.1564 2.3758 C 0 0 0 0 0 0 0 0 0 -1.9349 0.8502 2.0598 C 0 0 0 0 0 0 0 0 0 1.1311 -0.7108 3.5067 C 0 0 0 0 0 0 0 0 0 -0.0762 -0.0963 0.0107 C 0 0 0 0 0 0 0 0 0 -0.4027 1.7952 3.6682 C 0 0 0 0 0 0 0 0 0 -1.5188 -0.5108 0.1120 C 0 0 0 0 0 0 0 0 0 -2.8675 1.8275 2.4137 C 0 0 0 0 0 0 0 0 0 -1.3353 2.7502 4.0056 C 0 0 0 0 0 0 0 0 0 -2.5701 2.7669 3.3759 C 0 0 0 0 0 0 0 0 0 0.5037 -1.5069 4.4668 C 0 0 0 0 0 0 0 0 0 2.4959 -0.4446 3.6139 C 0 0 0 0 0 0 0 0 0 1.2366 -2.0206 5.5188 C 0 0 0 0 0 0 0 0 0 3.2166 -0.9639 4.6698 C 0 0 0 0 0 0 0 0 0 2.5885 -1.7472 5.6218 C 0 0 0 0 0 0 0 0 0 0.3683 -0.5306 -0.8848 H 0 0 0 0 0 0 0 0 0 -3.2154 -0.4057 1.1184 H 0 0 0 0 0 0 0 0 0 0.5578 1.7858 4.1618 H 0 0 0 0 0 0 0 0 0 -3.8318 1.8470 1.9278 H 0 0 0 0 0 0 0 0 0 -3.2999 3.5180 3.6400 H 0 0 0 0 0 0 0 0 0 2.9879 0.1665 2.8717 H 0 0 0 0 0 0 0 0 0 0.7531 -2.6366 6.2625 H 0 0 0 0 0 0 0 0 0 4.2735 -0.7582 4.7535 H 0 0 0 0 0 0 0 0 0 3.1573 -2.1505 6.4466 H 0 0 0 0 0 0 0 0 0 0.9489 1.5501 -0.1097 H 0 0 0 0 0 0 0 0 0 1 15 1 0 2 0 0 2 17 1 0 2 0 0 11 3 1 0 2 0 0 3 31 1 0 2 0 0 4 13 2 0 2 0 0 5 9 1 0 2 0 0 5 13 1 0 2 0 0 5 23 1 0 2 0 0 6 8 2 0 2 0 0 6 11 1 0 2 0 0 7 8 1 0 2 0 0 7 9 2 0 2 0 0 7 12 1 0 2 0 0 8 10 1 0 2 0 0 9 14 1 0 2 0 0 10 17 1 0 2 0 0 10 18 2 0 2 0 0 11 13 1 0 2 0 0 11 22 1 0 2 0 0 12 15 2 0 2 0 0 12 24 1 0 2 0 0 14 16 2 0 2 0 0 14 25 1 0 2 0 0 15 16 1 0 2 0 0 16 26 1 0 2 0 0 17 19 2 0 2 0 0 18 20 1 0 2 0 0 18 27 1 0 2 0 0 19 21 1 0 2 0 0 19 28 1 0 2 0 0 20 21 2 0 2 0 0 20 29 1 0 2 0 0 21 30 1 0 2 0 0 M END > LORAZEPAM > 455 $$$$ edesign 57 57 0 0 0 0 0 0 0 0 0 -0.0961 1.6500 -0.6302 O 0 0 0 0 0 0 0 0 0 0.2769 -2.6640 -2.6797 O 0 0 0 0 0 0 0 0 0 -1.8304 -0.6845 3.7877 O 0 0 0 0 0 0 0 0 0 -9.5089 -4.3857 -1.2291 O 0 0 0 0 0 0 0 0 0 -8.1697 -5.2963 -2.7326 O 0 0 0 0 0 0 0 0 0 -1.3565 -0.4333 -0.3297 C 0 0 0 0 0 0 0 0 0 -1.2170 -1.8414 -0.9445 C 0 0 0 0 0 0 0 0 0 0.0192 0.2260 -0.6030 C 0 0 0 0 0 0 0 0 0 0.3770 -0.3246 -2.0059 C 0 0 0 0 0 0 0 0 0 -0.1233 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0 0 0 0 0 0 0 0 -10.2953 -4.6973 -1.6977 H 0 0 0 0 0 0 0 0 0 8 1 1 0 2 0 0 1 35 1 0 2 0 0 2 10 2 0 2 0 0 15 3 1 0 2 0 0 3 47 1 0 2 0 0 4 25 1 0 2 0 0 4 57 1 0 2 0 0 5 25 2 0 2 0 0 6 7 1 0 2 0 0 6 8 1 0 2 0 0 6 12 1 0 2 0 0 6 26 1 0 2 0 0 7 10 1 0 2 0 0 7 11 1 0 2 0 0 7 27 1 0 2 0 0 8 9 1 0 2 0 0 8 28 1 0 2 0 0 9 10 1 0 2 0 0 9 29 1 0 2 0 0 9 30 1 0 2 0 0 11 14 1 0 2 0 0 11 31 1 0 2 0 0 11 32 1 0 2 0 0 12 13 2 0 2 0 0 12 33 1 0 2 0 0 13 15 1 0 2 0 0 13 34 1 0 2 0 0 14 18 2 0 2 0 0 14 36 1 0 2 0 0 15 16 1 0 2 0 0 15 37 1 0 2 0 0 16 17 1 0 2 0 0 16 38 1 0 2 0 0 16 39 1 0 2 0 0 17 19 1 0 2 0 0 17 40 1 0 2 0 0 17 41 1 0 2 0 0 18 20 1 0 2 0 0 18 42 1 0 2 0 0 19 21 1 0 2 0 0 19 43 1 0 2 0 0 19 44 1 0 2 0 0 20 22 1 0 2 0 0 20 45 1 0 2 0 0 20 46 1 0 2 0 0 21 24 1 0 2 0 0 21 48 1 0 2 0 0 21 49 1 0 2 0 0 22 23 1 0 2 0 0 22 50 1 0 2 0 0 22 51 1 0 2 0 0 23 25 1 0 2 0 0 23 52 1 0 2 0 0 23 53 1 0 2 0 0 24 54 1 0 2 0 0 24 55 1 0 2 0 0 24 56 1 0 2 0 0 M END > DINOPROSTONE > 456 $$$$ edesign 45 46 0 0 0 0 0 0 0 0999 -0.0168 1.3873 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 2.0934 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8931 4.9456 4.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 -0.6774 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9875 6.3193 4.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 1.4154 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5393 4.2859 4.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2028 2.0527 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2343 6.9262 4.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3989 0.0331 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3914 3.1882 1.4091 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1654 -0.7015 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8434 3.6557 2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3298 8.2775 4.6545 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2834 4.7779 4.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0400 4.1757 4.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0827 4.1767 2.8787 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7680 3.3967 2.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3832 6.1512 4.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1284 2.4381 1.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6758 2.1850 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8728 5.5788 2.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1636 3.1733 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2304 -1.7573 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0916 6.9206 4.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6032 3.2891 4.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8214 4.8833 4.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4422 2.1844 0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3421 -0.4929 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1853 4.0986 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 -0.8399 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3490 8.4819 5.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1776 4.1743 4.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9641 3.1020 4.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9851 3.9614 3.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8939 2.4310 3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3548 6.6212 4.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2754 1.4848 1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3666 3.0152 1.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4376 1.6079 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5288 3.1383 -0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1120 6.0999 2.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8094 6.1345 2.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5475 5.5011 1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 2 13 1 0 0 0 0 3 7 2 0 0 0 0 3 24 1 0 0 0 0 4 8 1 0 0 0 0 4 6 2 0 0 0 0 4 17 1 0 0 0 0 5 11 2 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 8 18 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 10 20 2 0 0 0 0 11 30 1 0 0 0 0 12 21 1 0 0 0 0 12 19 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > DOBUTAMINE > 457 $$$$ edesign 42 44 0 0 0 0 0 0 0 0999 -0.0180 1.4766 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 2.1925 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 0.0152 -2.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8473 1.1541 -2.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 -0.6953 -1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1920 1.9847 -1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1781 2.1506 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0015 5.6452 -1.1394 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 3.6576 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 -0.7131 1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5992 3.0619 1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0055 4.1762 -1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7207 -2.0919 -0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4477 2.6021 -0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6911 6.0665 -1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 6.0755 -2.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5213 -2.0912 1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8324 3.6813 1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 -2.7748 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7574 3.4382 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0323 -0.4471 -3.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1735 1.5158 -3.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1148 1.6132 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6028 4.0170 0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1496 4.0186 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1130 -0.1849 1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8831 3.2520 1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0298 3.8152 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5767 3.8168 -2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2371 -2.6344 -1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1746 2.4219 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6391 7.1552 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0951 5.6731 -1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5571 5.6839 -2.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9795 5.6889 -1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0344 7.1645 -2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7269 5.6923 -3.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9874 -2.6392 1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0775 4.3584 1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 -3.8515 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7288 3.9084 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 8 2 0 0 0 0 2 6 2 0 0 0 0 2 11 1 0 0 0 0 3 7 2 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 18 2 0 0 0 0 11 27 1 0 0 0 0 12 19 2 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 20 2 0 0 0 0 14 31 1 0 0 0 0 15 21 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > CYCLOBENZAPRINE > 458 $$$$ edesign 19 18 0 0 0 0 0 0 0 0999 -0.0226 1.8187 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9043 2.4226 -1.4649 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 P 0 0 0 0 0 0 0 0 0 0 0 0 1.3180 2.3134 0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7388 2.3122 1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2116 1.9453 -2.6825 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3823 -0.5156 -0.1091 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4148 1.8654 -1.4534 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 4.0325 -1.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5221 -1.2525 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6639 -0.5393 1.3686 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7327 1.9802 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2116 1.9511 2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7536 3.4020 1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7614 1.9349 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8295 2.1986 -0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4004 4.3099 -2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7607 -0.1674 -1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6576 -1.5052 1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 7 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > ETIDRONATE > 459 $$$$ edesign 26 26 0 0 0 0 0 0 0 0 0 -6.4713 -4.7705 -0.4405 Cl 0 0 0 0 0 0 0 0 0 -2.1704 0.8851 1.5896 O 0 0 0 0 0 0 0 0 0 -2.0847 -1.2421 2.1822 O 0 0 0 0 0 0 0 0 0 1.1738 -2.1290 -1.0935 N 0 0 0 0 0 0 0 0 0 -1.0143 -2.2946 -0.0064 C 0 0 0 0 0 0 0 0 0 -2.3830 -2.9157 -0.1153 C 0 0 0 0 0 0 0 0 0 -1.1496 -0.7726 0.0711 C 0 0 0 0 0 0 0 0 0 -0.1842 -2.6710 -1.2352 C 0 0 0 0 0 0 0 0 0 -2.8183 -3.8026 0.8517 C 0 0 0 0 0 0 0 0 0 -3.2050 -2.5941 -1.1792 C 0 0 0 0 0 0 0 0 0 -1.8358 -0.3941 1.3583 C 0 0 0 0 0 0 0 0 0 -4.0735 -4.3725 0.7523 C 0 0 0 0 0 0 0 0 0 -4.4608 -3.1627 -1.2792 C 0 0 0 0 0 0 0 0 0 -4.8946 -4.0550 -0.3150 C 0 0 0 0 0 0 0 0 0 -0.5193 -2.6616 0.8928 H 0 0 0 0 0 0 0 0 0 -0.1596 -0.3177 0.0397 H 0 0 0 0 0 0 0 0 0 -1.7398 -0.4169 -0.7735 H 0 0 0 0 0 0 0 0 0 -0.6496 -2.2558 -2.1292 H 0 0 0 0 0 0 0 0 0 -0.1350 -3.7564 -1.3220 H 0 0 0 0 0 0 0 0 0 -2.1773 -4.0503 1.6849 H 0 0 0 0 0 0 0 0 0 -2.8660 -1.8981 -1.9322 H 0 0 0 0 0 0 0 0 0 1.6006 -2.6151 -0.3192 H 0 0 0 0 0 0 0 0 0 1.6821 -2.4003 -1.9218 H 0 0 0 0 0 0 0 0 0 -4.4132 -5.0659 1.5075 H 0 0 0 0 0 0 0 0 0 -5.1029 -2.9113 -2.1104 H 0 0 0 0 0 0 0 0 0 -2.6107 1.1279 2.4156 H 0 0 0 0 0 0 0 0 0 1 14 1 0 2 0 0 2 11 1 0 2 0 0 2 26 1 0 2 0 0 3 11 2 0 2 0 0 4 8 1 0 2 0 0 4 22 1 0 2 0 0 4 23 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 8 1 0 2 0 0 5 15 1 0 2 0 0 6 9 2 0 2 0 0 6 10 1 0 2 0 0 7 11 1 0 2 0 0 7 16 1 0 2 0 0 7 17 1 0 2 0 0 8 18 1 0 2 0 0 8 19 1 0 2 0 0 9 12 1 0 2 0 0 9 20 1 0 2 0 0 10 13 2 0 2 0 0 10 21 1 0 2 0 0 12 14 2 0 2 0 0 12 24 1 0 2 0 0 13 14 1 0 2 0 0 13 25 1 0 2 0 0 M END > BACLOFEN > 460 $$$$ edesign 42 42 0 0 0 0 0 0 0 0999 -0.9166 0.8886 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1273 -0.4956 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3881 1.3943 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0645 1.8059 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0417 -1.3492 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 0.5435 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2476 -0.8327 -0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1978 1.3645 -0.3292 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8594 3.1348 -0.2289 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3386 -1.6911 -0.6876 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0681 1.1782 -0.4961 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3890 -0.9945 -0.5123 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6420 6.4041 0.0475 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0017 4.0476 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4966 5.4888 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1517 6.3068 1.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1092 7.7640 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2714 -2.4145 -0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5534 6.9163 1.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7800 8.0155 -1.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 2.4590 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1969 -2.4155 -0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9556 3.4868 -0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2397 -1.3321 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1981 -2.6485 -0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6255 3.9385 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5876 3.8092 0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9108 5.7272 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8728 5.5979 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1962 5.2592 1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4869 6.8479 2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8534 8.4867 0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2042 7.8711 0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7531 -2.6671 -1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7061 -2.7977 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2653 -2.8620 -0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5173 7.9499 1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2296 6.3448 0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9118 6.8886 2.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9641 7.3610 -1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6599 7.8093 -2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4814 9.0553 -1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 3 6 2 0 0 0 0 3 21 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 9 14 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 19 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > METOCLOPRAMIDE > 461 $$$$ edesign 56 59 0 0 0 0 0 0 0 0 0 -0.5117 -1.6032 -0.6397 F 0 0 0 0 0 0 0 0 0 0.5861 1.8187 -0.1760 O 0 0 0 0 0 0 0 0 0 1.7724 1.4922 4.8664 O 0 0 0 0 0 0 0 0 0 4.2362 2.1440 4.3287 O 0 0 0 0 0 0 0 0 0 -3.3489 -1.0722 -4.7737 O 0 0 0 0 0 0 0 0 0 0.8367 0.1213 2.1191 C 0 0 0 0 0 0 0 0 0 -0.4724 -0.7111 2.0674 C 0 0 0 0 0 0 0 0 0 -1.3602 -0.0857 1.0071 C 0 0 0 0 0 0 0 0 0 -0.6451 -0.2422 -0.3444 C 0 0 0 0 0 0 0 0 0 1.4959 -0.3419 3.4142 C 0 0 0 0 0 0 0 0 0 -0.9732 -0.5922 3.5111 C 0 0 0 0 0 0 0 0 0 1.5961 -0.1586 0.8364 C 0 0 0 0 0 0 0 0 0 0.3274 -0.7527 4.3446 C 0 0 0 0 0 0 0 0 0 0.7360 0.4060 -0.3298 C 0 0 0 0 0 0 0 0 0 -1.4873 0.4294 -1.4331 C 0 0 0 0 0 0 0 0 0 -2.7058 -0.8127 0.9620 C 0 0 0 0 0 0 0 0 0 0.5009 1.6110 2.2121 C 0 0 0 0 0 0 0 0 0 -3.6135 -0.1515 -0.0798 C 0 0 0 0 0 0 0 0 0 -2.8771 -0.1343 -1.4062 C 0 0 0 0 0 0 0 0 0 2.2833 0.7851 4.0314 C 0 0 0 0 0 0 0 0 0 0.4931 -2.2087 4.7843 C 0 0 0 0 0 0 0 0 0 -1.5802 1.9193 -1.0977 C 0 0 0 0 0 0 0 0 0 -0.8179 0.3189 -2.7600 C 0 0 0 0 0 0 0 0 0 -3.4797 -0.6244 -2.4807 C 0 0 0 0 0 0 0 0 0 3.7084 1.0295 3.6066 C 0 0 0 0 0 0 0 0 0 -1.3978 -0.1711 -3.8443 C 0 0 0 0 0 0 0 0 0 -2.7870 -0.6553 -3.7781 C 0 0 0 0 0 0 0 0 0 -0.2542 -1.7487 1.8145 H 0 0 0 0 0 0 0 0 0 -1.5055 0.9722 1.2261 H 0 0 0 0 0 0 0 0 0 2.1448 -1.1966 3.2231 H 0 0 0 0 0 0 0 0 0 -1.4238 0.3852 3.6837 H 0 0 0 0 0 0 0 0 0 -1.6796 -1.3898 3.7412 H 0 0 0 0 0 0 0 0 0 2.5611 0.3478 0.8581 H 0 0 0 0 0 0 0 0 0 1.7418 -1.2323 0.7179 H 0 0 0 0 0 0 0 0 0 0.2960 -0.0993 5.2165 H 0 0 0 0 0 0 0 0 0 1.2342 0.2026 -1.2777 H 0 0 0 0 0 0 0 0 0 -2.5452 -1.8567 0.6929 H 0 0 0 0 0 0 0 0 0 -3.1798 -0.7599 1.9421 H 0 0 0 0 0 0 0 0 0 0.1267 1.8374 3.2105 H 0 0 0 0 0 0 0 0 0 1.3983 2.1986 2.0186 H 0 0 0 0 0 0 0 0 0 -0.2617 1.8584 1.4736 H 0 0 0 0 0 0 0 0 0 -4.5366 -0.7226 -0.1789 H 0 0 0 0 0 0 0 0 0 -3.8429 0.8691 0.2269 H 0 0 0 0 0 0 0 0 0 1.4349 -2.3211 5.3215 H 0 0 0 0 0 0 0 0 0 -0.3335 -2.4872 5.4379 H 0 0 0 0 0 0 0 0 0 0.4961 -2.8552 3.9067 H 0 0 0 0 0 0 0 0 0 -0.6673 2.4214 -1.4180 H 0 0 0 0 0 0 0 0 0 -2.4351 2.3555 -1.6144 H 0 0 0 0 0 0 0 0 0 -1.7044 2.0425 -0.0218 H 0 0 0 0 0 0 0 0 0 0.2035 0.6600 -2.8421 H 0 0 0 0 0 0 0 0 0 1.4767 2.1954 -0.1710 H 0 0 0 0 0 0 0 0 0 -4.4878 -1.0039 -2.4028 H 0 0 0 0 0 0 0 0 0 3.7376 1.2423 2.5380 H 0 0 0 0 0 0 0 0 0 4.3074 0.1436 3.8172 H 0 0 0 0 0 0 0 0 0 -0.8533 -0.2151 -4.7760 H 0 0 0 0 0 0 0 0 0 5.1470 2.2660 4.0278 H 0 0 0 0 0 0 0 0 0 9 1 1 0 2 0 0 14 2 1 0 2 0 0 2 51 1 0 2 0 0 3 20 2 0 2 0 0 4 25 1 0 2 0 0 4 56 1 0 2 0 0 5 27 2 0 2 0 0 6 7 1 0 2 0 0 6 10 1 0 2 0 0 6 12 1 0 2 0 0 6 17 1 0 2 0 0 7 8 1 0 2 0 0 7 11 1 0 2 0 0 7 28 1 0 2 0 0 8 9 1 0 2 0 0 8 16 1 0 2 0 0 8 29 1 0 2 0 0 9 14 1 0 2 0 0 9 15 1 0 2 0 0 10 13 1 0 2 0 0 10 20 1 0 2 0 0 10 30 1 0 2 0 0 11 13 1 0 2 0 0 11 31 1 0 2 0 0 11 32 1 0 2 0 0 12 14 1 0 2 0 0 12 33 1 0 2 0 0 12 34 1 0 2 0 0 13 21 1 0 2 0 0 13 35 1 0 2 0 0 14 36 1 0 2 0 0 15 19 1 0 2 0 0 15 22 1 0 2 0 0 15 23 1 0 2 0 0 16 18 1 0 2 0 0 16 37 1 0 2 0 0 16 38 1 0 2 0 0 17 39 1 0 2 0 0 17 40 1 0 2 0 0 17 41 1 0 2 0 0 18 19 1 0 2 0 0 18 42 1 0 2 0 0 18 43 1 0 2 0 0 19 24 2 0 2 0 0 20 25 1 0 2 0 0 21 44 1 0 2 0 0 21 45 1 0 2 0 0 21 46 1 0 2 0 0 22 47 1 0 2 0 0 22 48 1 0 2 0 0 22 49 1 0 2 0 0 23 26 2 0 2 0 0 23 50 1 0 2 0 0 24 27 1 0 2 0 0 24 52 1 0 2 0 0 25 53 1 0 2 0 0 25 54 1 0 2 0 0 26 27 1 0 2 0 0 26 55 1 0 2 0 0 M END > DESOXIMETASONE > 462 $$$$ edesign 53 57 0 0 0 0 0 0 0 0 0 -0.0203 1.5416 -0.0611 O 0 0 0 0 0 0 0 0 0 -2.6412 -5.0439 1.4043 O 0 0 0 0 0 0 0 0 0 -0.0154 -0.0712 -2.4521 N 0 0 0 0 0 0 0 0 0 -1.1626 -0.5828 0.1558 C 0 0 0 0 0 0 0 0 0 0.1847 0.1288 0.0025 C 0 0 0 0 0 0 0 0 0 0.8203 -0.3591 -1.2980 C 0 0 0 0 0 0 0 0 0 -2.0305 -0.2155 -1.0566 C 0 0 0 0 0 0 0 0 0 -1.8404 -0.1559 1.4501 C 0 0 0 0 0 0 0 0 0 1.0726 -0.2104 1.2009 C 0 0 0 0 0 0 0 0 0 -0.9484 -2.0751 0.1360 C 0 0 0 0 0 0 0 0 0 -1.3109 -0.7358 -2.3074 C 0 0 0 0 0 0 0 0 0 1.1973 -1.8234 -1.1840 C 0 0 0 0 0 0 0 0 0 -0.9581 -0.4661 2.6388 C 0 0 0 0 0 0 0 0 0 0.3849 0.2508 2.4879 C 0 0 0 0 0 0 0 0 0 0.1358 -2.6403 -0.4984 C 0 0 0 0 0 0 0 0 0 0.6446 -0.6814 -3.6140 C 0 0 0 0 0 0 0 0 0 2.0780 -0.1570 -3.7199 C 0 0 0 0 0 0 0 0 0 2.8689 -0.7585 -4.8936 C 0 0 0 0 0 0 0 0 0 2.1872 1.1961 -4.4423 C 0 0 0 0 0 0 0 0 0 -1.8772 -2.8799 0.7767 C 0 0 0 0 0 0 0 0 0 3.4557 0.6456 -5.1151 C 0 0 0 0 0 0 0 0 0 0.2776 -4.0235 -0.5084 C 0 0 0 0 0 0 0 0 0 -1.7299 -4.2573 0.7738 C 0 0 0 0 0 0 0 0 0 -0.6461 -4.8285 0.1224 C 0 0 0 0 0 0 0 0 0 1.7503 0.1944 -1.4276 H 0 0 0 0 0 0 0 0 0 -3.0091 -0.6873 -0.9687 H 0 0 0 0 0 0 0 0 0 -2.1438 0.8669 -1.1173 H 0 0 0 0 0 0 0 0 0 -2.0173 0.9195 1.4298 H 0 0 0 0 0 0 0 0 0 -2.7916 -0.6783 1.5514 H 0 0 0 0 0 0 0 0 0 1.2339 -1.2877 1.2406 H 0 0 0 0 0 0 0 0 0 2.0314 0.2978 1.0986 H 0 0 0 0 0 0 0 0 0 -1.9218 -0.5328 -3.1870 H 0 0 0 0 0 0 0 0 0 -1.1576 -1.8110 -2.2156 H 0 0 0 0 0 0 0 0 0 1.3595 -2.2246 -2.1845 H 0 0 0 0 0 0 0 0 0 2.1255 -1.9056 -0.6185 H 0 0 0 0 0 0 0 0 0 -1.4536 -0.1407 3.5535 H 0 0 0 0 0 0 0 0 0 -0.7771 -1.5399 2.6863 H 0 0 0 0 0 0 0 0 0 1.0195 0.0161 3.3425 H 0 0 0 0 0 0 0 0 0 0.2188 1.3272 2.4448 H 0 0 0 0 0 0 0 0 0 0.6619 -1.7647 -3.4946 H 0 0 0 0 0 0 0 0 0 0.0959 -0.4244 -4.5200 H 0 0 0 0 0 0 0 0 0 2.6123 -0.1909 -2.7704 H 0 0 0 0 0 0 0 0 0 0.8525 1.9466 -0.1572 H 0 0 0 0 0 0 0 0 0 3.6091 -1.4979 -4.5880 H 0 0 0 0 0 0 0 0 0 2.2388 -1.1028 -5.7137 H 0 0 0 0 0 0 0 0 0 1.3708 1.3862 -5.1391 H 0 0 0 0 0 0 0 0 0 2.3771 2.0347 -3.7724 H 0 0 0 0 0 0 0 0 0 -2.7201 -2.4309 1.2810 H 0 0 0 0 0 0 0 0 0 4.3672 0.8324 -4.5474 H 0 0 0 0 0 0 0 0 0 3.5467 0.9199 -6.1661 H 0 0 0 0 0 0 0 0 0 1.1195 -4.4712 -1.0156 H 0 0 0 0 0 0 0 0 0 -0.5268 -5.9018 0.1094 H 0 0 0 0 0 0 0 0 0 -3.3241 -5.2571 0.7536 H 0 0 0 0 0 0 0 0 0 5 1 1 0 2 0 0 1 43 1 0 2 0 0 2 23 1 0 2 0 0 2 53 1 0 2 0 0 6 3 1 0 2 0 0 3 11 1 0 2 0 0 3 16 1 0 2 0 0 4 5 1 0 2 0 0 4 7 1 0 2 0 0 4 8 1 0 2 0 0 4 10 1 0 2 0 0 5 6 1 0 2 0 0 5 9 1 0 2 0 0 6 12 1 0 2 0 0 6 25 1 0 2 0 0 7 11 1 0 2 0 0 7 26 1 0 2 0 0 7 27 1 0 2 0 0 8 13 1 0 2 0 0 8 28 1 0 2 0 0 8 29 1 0 2 0 0 9 14 1 0 2 0 0 9 30 1 0 2 0 0 9 31 1 0 2 0 0 10 15 2 0 2 0 0 10 20 1 0 2 0 0 11 32 1 0 2 0 0 11 33 1 0 2 0 0 12 15 1 0 2 0 0 12 34 1 0 2 0 0 12 35 1 0 2 0 0 13 14 1 0 2 0 0 13 36 1 0 2 0 0 13 37 1 0 2 0 0 14 38 1 0 2 0 0 14 39 1 0 2 0 0 15 22 1 0 2 0 0 16 17 1 0 2 0 0 16 40 1 0 2 0 0 16 41 1 0 2 0 0 17 18 1 0 2 0 0 17 19 1 0 2 0 0 17 42 1 0 2 0 0 18 21 1 0 2 0 0 18 44 1 0 2 0 0 18 45 1 0 2 0 0 19 21 1 0 2 0 0 19 46 1 0 2 0 0 19 47 1 0 2 0 0 20 23 2 0 2 0 0 20 48 1 0 2 0 0 21 49 1 0 2 0 0 21 50 1 0 2 0 0 22 24 2 0 2 0 0 22 51 1 0 2 0 0 23 24 1 0 2 0 0 24 52 1 0 2 0 0 M END > BUTORPHANOL > 463 $$$$ edesign 44 44 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -2.0656 -0.1709 1.2420 O 0 0 0 0 0 0 0 0 0 7.2139 3.7044 1.3968 O 0 0 0 0 0 0 0 0 0 -2.7933 -2.5555 -0.2311 N 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 -1.4157 -2.0577 -0.1212 C 0 0 0 0 0 0 0 0 0 -2.7055 -4.0166 -0.3563 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -2.6180 -4.6434 1.0367 C 0 0 0 0 0 0 0 0 0 -3.9495 -4.5426 -1.0750 C 0 0 0 0 0 0 0 0 0 1.2782 1.8352 -0.0003 C 0 0 0 0 0 0 0 0 0 3.9153 2.6708 -0.0200 C 0 0 0 0 0 0 0 0 0 5.3519 3.1260 -0.0312 C 0 0 0 0 0 0 0 0 0 1.5779 3.1898 0.0041 C 0 0 0 0 0 0 0 0 0 2.3032 0.9004 -0.0093 C 0 0 0 0 0 0 0 0 0 2.8956 3.6045 -0.0058 C 0 0 0 0 0 0 0 0 0 3.6193 1.3202 -0.0191 C 0 0 0 0 0 0 0 0 0 5.8516 3.2728 1.4074 C 0 0 0 0 0 0 0 0 0 7.6204 3.8223 2.7616 C 0 0 0 0 0 0 0 0 0 -1.9862 -0.1019 -0.8214 H 0 0 0 0 0 0 0 0 0 -0.9406 -2.4942 0.7573 H 0 0 0 0 0 0 0 0 0 -0.8559 -2.3374 -1.0137 H 0 0 0 0 0 0 0 0 0 -1.8164 -4.2793 -0.9295 H 0 0 0 0 0 0 0 0 0 -3.2413 -2.3667 0.6530 H 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 -1.7317 -4.2686 1.5487 H 0 0 0 0 0 0 0 0 0 -3.5071 -4.3806 1.6098 H 0 0 0 0 0 0 0 0 0 -2.5528 -5.7275 0.9438 H 0 0 0 0 0 0 0 0 0 -4.0119 -4.0960 -2.0674 H 0 0 0 0 0 0 0 0 0 -3.8843 -5.6267 -1.1679 H 0 0 0 0 0 0 0 0 0 -4.8386 -4.2798 -0.5018 H 0 0 0 0 0 0 0 0 0 5.9622 2.3899 -0.5545 H 0 0 0 0 0 0 0 0 0 5.4247 4.0867 -0.5409 H 0 0 0 0 0 0 0 0 0 -1.5464 -0.5720 1.9524 H 0 0 0 0 0 0 0 0 0 3.1295 4.6588 -0.0065 H 0 0 0 0 0 0 0 0 0 4.4175 0.5928 -0.0307 H 0 0 0 0 0 0 0 0 0 0.7818 3.9195 0.0149 H 0 0 0 0 0 0 0 0 0 2.0725 -0.1547 -0.0083 H 0 0 0 0 0 0 0 0 0 5.7789 2.3121 1.9172 H 0 0 0 0 0 0 0 0 0 5.2413 4.0089 1.9307 H 0 0 0 0 0 0 0 0 0 6.9875 4.5514 3.2676 H 0 0 0 0 0 0 0 0 0 7.5250 2.8546 3.2541 H 0 0 0 0 0 0 0 0 0 8.6588 4.1509 2.8043 H 0 0 0 0 0 0 0 0 0 1 8 1 0 2 0 0 1 11 1 0 2 0 0 2 5 1 0 2 0 0 2 35 1 0 2 0 0 3 18 1 0 2 0 0 3 19 1 0 2 0 0 4 6 1 0 2 0 0 4 7 1 0 2 0 0 4 24 1 0 2 0 0 5 6 1 0 2 0 0 5 8 1 0 2 0 0 5 20 1 0 2 0 0 6 21 1 0 2 0 0 6 22 1 0 2 0 0 7 9 1 0 2 0 0 7 10 1 0 2 0 0 7 23 1 0 2 0 0 8 25 1 0 2 0 0 8 26 1 0 2 0 0 9 27 1 0 2 0 0 9 28 1 0 2 0 0 9 29 1 0 2 0 0 10 30 1 0 2 0 0 10 31 1 0 2 0 0 10 32 1 0 2 0 0 11 14 2 0 2 0 0 11 15 1 0 2 0 0 12 13 1 0 2 0 0 12 16 2 0 2 0 0 12 17 1 0 2 0 0 13 18 1 0 2 0 0 13 33 1 0 2 0 0 13 34 1 0 2 0 0 14 16 1 0 2 0 0 14 38 1 0 2 0 0 15 17 2 0 2 0 0 15 39 1 0 2 0 0 16 36 1 0 2 0 0 17 37 1 0 2 0 0 18 40 1 0 2 0 0 18 41 1 0 2 0 0 19 42 1 0 2 0 0 19 43 1 0 2 0 0 19 44 1 0 2 0 0 M END > METOPROLOL > 464 $$$$ edesign 27 27 0 0 0 0 0 0 0 0 0 -0.0161 1.3381 0.0094 O 0 0 0 0 0 0 0 0 0 1.0565 -0.5939 -0.0112 O 0 0 0 0 0 0 0 0 0 -5.9906 -4.8647 -0.9994 O 0 0 0 0 0 0 0 0 0 -2.3014 -0.0469 -0.7707 N 0 0 0 0 0 0 0 0 0 -1.2926 -0.7753 0.0102 C 0 0 0 0 0 0 0 0 0 -1.0677 -2.1561 -0.6090 C 0 0 0 0 0 0 0 0 0 -2.3850 -2.8806 -0.7133 C 0 0 0 0 0 0 0 0 0 -1.7814 -0.9359 1.4511 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -3.1561 -2.7498 -1.8535 C 0 0 0 0 0 0 0 0 0 -2.8178 -3.6794 0.3290 C 0 0 0 0 0 0 0 0 0 -4.3639 -3.4132 -1.9517 C 0 0 0 0 0 0 0 0 0 -4.0248 -4.3448 0.2356 C 0 0 0 0 0 0 0 0 0 -4.8028 -4.2111 -0.9052 C 0 0 0 0 0 0 0 0 0 -0.6358 -2.0425 -1.6033 H 0 0 0 0 0 0 0 0 0 -0.3864 -2.7296 0.0196 H 0 0 0 0 0 0 0 0 0 -2.7178 -1.4937 1.4571 H 0 0 0 0 0 0 0 0 0 -1.0329 -1.4764 2.0306 H 0 0 0 0 0 0 0 0 0 -1.9417 0.0478 1.8923 H 0 0 0 0 0 0 0 0 0 -1.9384 0.0351 -1.7085 H 0 0 0 0 0 0 0 0 0 -3.1128 -0.6441 -0.8250 H 0 0 0 0 0 0 0 0 0 -2.8142 -2.1282 -2.6678 H 0 0 0 0 0 0 0 0 0 -2.2115 -3.7834 1.2167 H 0 0 0 0 0 0 0 0 0 -4.9660 -3.3104 -2.8424 H 0 0 0 0 0 0 0 0 0 -4.3622 -4.9690 1.0499 H 0 0 0 0 0 0 0 0 0 0.8146 1.8329 0.0041 H 0 0 0 0 0 0 0 0 0 -5.8042 -5.7278 -1.3937 H 0 0 0 0 0 0 0 0 0 1 9 1 0 2 0 0 1 26 1 0 2 0 0 2 9 2 0 2 0 0 3 14 1 0 2 0 0 3 27 1 0 2 0 0 5 4 1 0 2 0 0 4 20 1 0 2 0 0 4 21 1 0 2 0 0 5 6 1 0 2 0 0 5 8 1 0 2 0 0 5 9 1 0 2 0 0 6 7 1 0 2 0 0 6 15 1 0 2 0 0 6 16 1 0 2 0 0 7 10 2 0 2 0 0 7 11 1 0 2 0 0 8 17 1 0 2 0 0 8 18 1 0 2 0 0 8 19 1 0 2 0 0 10 12 1 0 2 0 0 10 22 1 0 2 0 0 11 13 2 0 2 0 0 11 23 1 0 2 0 0 12 14 2 0 2 0 0 12 24 1 0 2 0 0 13 14 1 0 2 0 0 13 25 1 0 2 0 0 M END > METYROSINE > 465 $$$$ edesign 43 46 0 0 0 0 0 0 0 0999 0.0519 1.7343 -0.0076 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0573 0.1955 0.0180 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5706 2.0231 -0.0276 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4053 -0.3057 0.0108 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0543 2.0978 1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5013 0.8940 2.1978 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8770 -0.4003 1.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7957 0.8032 -2.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1673 0.8003 -0.6279 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5010 0.9821 -1.0895 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0556 0.9980 2.2828 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5941 0.4763 3.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0243 -0.0798 4.2118 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0946 0.5842 3.4236 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5720 -0.0762 4.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 2.0595 3.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1510 2.6575 2.1831 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4505 -1.1415 4.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8885 -1.7473 5.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4475 -1.2880 7.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1269 0.3798 5.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5683 -0.2232 7.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 2.3793 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7758 -0.3331 0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8108 2.9274 -0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5139 -1.2526 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1438 2.0774 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6943 3.0194 1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9229 0.8806 3.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -1.2464 1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9586 -0.5330 1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7827 1.8284 -2.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5226 0.2216 -2.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8060 0.3619 -2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5457 0.0889 2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5764 2.1394 3.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9791 2.5743 4.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 3.5842 2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7950 -1.5004 3.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5754 -2.5791 5.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7902 -1.7608 7.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 1.2092 5.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2240 0.1359 8.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 1 23 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 24 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 25 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > SCOPOLAMINE > 466 $$$$ edesign 35 38 0 0 0 0 0 0 0 0999 V2000 0.4816 -4.6282 0.3587 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4157 -0.3358 -3.4310 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0657 1.2473 0.0738 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5513 1.0423 -1.3982 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 3.3355 0.0763 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8656 3.2333 0.1511 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0725 -0.1408 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0547 -0.7914 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9457 2.1483 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9563 -0.0860 -1.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4051 1.8031 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2132 1.9727 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7971 -0.8829 0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2137 -0.7528 -2.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1765 -2.1851 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6765 -2.2544 0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3177 -2.9038 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6172 1.4282 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1785 -0.9147 -3.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4926 -1.2166 -3.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4259 -1.5371 -5.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7264 -1.8366 -4.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6957 -1.9991 -5.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7357 1.1973 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9969 2.7168 -0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5722 -0.3807 1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9498 -2.6982 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3571 -2.8225 1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9057 1.2772 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3011 2.1366 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6603 0.4772 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2985 -1.0903 -2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6264 -1.6636 -5.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7165 -2.1960 -4.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8843 -2.4854 -6.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 19 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 12 2 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 13 26 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 23 1 0 0 0 0 21 33 1 0 0 0 0 22 23 2 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 M END > TRIAZOLAM > 467 $$$$ edesign 42 44 0 0 0 0 0 0 0 0999 V2000 -0.0248 0.5126 0.7060 S 0 0 0 0 0 0 0 0 0 0 0 0 12.0430 1.8978 -1.3177 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6071 -1.0992 -5.4515 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4078 0.9105 -4.5544 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7044 1.5296 -0.0173 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3902 0.2648 -1.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5065 1.0624 -1.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2358 0.6840 -1.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 1.7922 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9865 2.0088 -0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5155 -0.8539 -2.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6208 2.4873 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8822 1.0343 -1.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8398 2.9008 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8708 0.1106 -1.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2399 2.0044 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7137 1.9277 -1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1954 2.8578 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.2826 -4.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9869 0.6536 0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1678 2.8928 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 1.0925 0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6870 0.2086 0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8742 2.4306 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2924 0.7534 2.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4506 -1.3885 -2.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6780 -1.5416 -2.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9214 3.3927 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2940 0.3148 -2.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4428 3.6260 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6556 -0.6827 -1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1208 0.8962 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8486 -0.2964 -2.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8575 3.5512 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8079 -0.0375 0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 3.9370 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 -0.8328 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0462 3.1142 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6011 -0.7326 -6.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3011 0.4341 2.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4327 0.1627 3.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1696 1.8081 2.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 22 1 0 0 0 0 1 25 1 0 0 0 0 2 17 1 0 0 0 0 3 19 1 0 0 0 0 3 39 1 0 0 0 0 4 19 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 14 1 0 0 0 0 11 19 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 13 17 2 0 0 0 0 13 29 1 0 0 0 0 14 18 2 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 34 1 0 0 0 0 20 23 1 0 0 0 0 20 35 1 0 0 0 0 21 24 2 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > SULINDAC > 468 $$$$ edesign 33 33 0 0 0 0 0 0 0 0999 V2000 -0.0233 1.8749 -0.6672 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3947 -1.2188 -0.6184 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4287 3.9528 -0.2164 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1095 -0.5294 -2.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2368 5.4790 0.0850 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0335 6.2149 0.1048 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8508 3.5818 0.0646 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 -0.4252 -1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 0.0807 -0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 2.1978 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9904 3.6920 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2001 -0.8514 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8349 -0.9123 1.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2968 -1.0041 -1.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 5.2334 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5177 7.5931 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1147 4.4470 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5531 -0.1442 -1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4813 -0.4065 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1739 1.6314 0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 1.8937 -1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5023 3.9961 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5741 4.2584 -1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1659 -1.5713 -0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0609 3.2219 -0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3924 -1.8830 1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1170 -0.1245 1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7311 -0.7734 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0725 -1.1940 -2.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5606 6.3905 0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6683 8.2710 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1466 7.6869 1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0985 7.8469 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 2 24 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 3 25 1 0 0 0 0 4 8 1 0 0 0 0 4 14 2 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 5 30 1 0 0 0 0 6 15 2 0 0 0 0 6 16 1 0 0 0 0 7 17 3 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > CIMETIDINE > 469 $$$$ edesign 83 89 0 0 0 0 0 0 0 0999 -0.3725 1.5713 1.4138 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3737 0.1767 0.9717 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7691 0.9108 0.8527 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8935 2.0392 1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8576 -0.0392 0.2657 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8047 2.0427 -1.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2574 2.5665 -2.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5533 2.3388 1.8258 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6763 1.9954 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5366 0.9576 0.0404 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4643 2.4291 -3.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 1.4067 -0.1576 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9215 1.2462 -2.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5668 -0.1423 0.0956 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7330 0.9125 -1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3672 3.4371 -1.3435 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5224 1.7858 -1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9043 1.1209 -3.1170 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5392 2.9051 -0.8762 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0583 -1.0431 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3512 4.4779 -1.2796 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4893 2.4702 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9690 0.3666 -2.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2810 3.7014 -2.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3183 4.1016 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2608 3.1566 1.6517 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6951 2.6533 0.8684 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9909 3.5508 -0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 -0.6769 2.1172 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2504 3.8367 1.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5310 0.2708 2.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3482 3.0773 1.1539 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4399 3.8192 -4.0798 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.3274 0.7059 -1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6184 -0.4045 -1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0094 5.6781 -0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 -0.3744 -1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8213 -0.9584 -2.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2964 0.1889 -2.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6473 -1.2993 -1.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4212 4.6236 2.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3223 -0.9348 1.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4947 1.2947 2.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5607 4.2887 3.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1626 6.1227 2.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 2.0673 2.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7651 0.9696 -1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1768 0.7626 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7570 0.7890 -3.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 3.1793 -1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8278 4.6313 -2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6750 3.7850 -3.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6397 4.9404 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7837 3.8239 0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4015 -0.5132 2.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3442 4.0525 2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 4.1273 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8236 -0.0556 2.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0891 -0.0507 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7864 1.6294 -1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7347 -0.7422 -0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8234 5.9710 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2853 6.4901 -0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4079 5.4637 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2124 0.1655 -1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0057 -1.4394 -1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5891 -1.6929 -2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7349 -0.5987 -2.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9447 1.0074 -2.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5253 -2.3252 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3402 4.3547 1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0297 -0.6084 0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8651 -1.3907 2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6357 -1.6642 1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9837 0.8627 3.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2469 1.5661 1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9399 2.1845 2.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6746 4.6313 4.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4430 4.7858 4.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6639 3.2104 3.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0632 6.3612 1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9967 6.6833 2.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2436 6.3916 2.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 2 14 1 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 31 1 0 0 0 0 3 5 1 0 0 0 0 4 26 2 0 0 0 0 6 17 2 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 24 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 46 1 0 0 0 0 9 27 2 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 11 33 1 0 0 0 0 11 18 1 0 0 0 0 12 22 1 0 0 0 0 12 47 1 0 0 0 0 13 15 2 0 0 0 0 13 23 1 0 0 0 0 14 20 1 0 0 0 0 14 37 1 0 0 0 0 15 35 1 0 0 0 0 16 21 1 0 0 0 0 16 24 1 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 17 48 1 0 0 0 0 18 23 1 0 0 0 0 18 49 1 0 0 0 0 19 22 1 0 0 0 0 19 25 1 0 0 0 0 19 50 1 0 0 0 0 21 25 1 0 0 0 0 21 36 1 0 0 0 0 22 32 2 0 0 0 0 23 38 2 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 29 55 1 0 0 0 0 30 41 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 42 1 0 0 0 0 31 43 1 0 0 0 0 31 58 1 0 0 0 0 34 39 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 40 2 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 39 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 38 40 1 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 40 70 1 0 0 0 0 41 44 1 0 0 0 0 41 45 1 0 0 0 0 41 71 1 0 0 0 0 42 72 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0 43 75 1 0 0 0 0 43 76 1 0 0 0 0 43 77 1 0 0 0 0 44 78 1 0 0 0 0 44 79 1 0 0 0 0 44 80 1 0 0 0 0 45 81 1 0 0 0 0 45 82 1 0 0 0 0 45 83 1 0 0 0 0 M END > BROMOCRIPTINE > 470 $$$$ edesign 44 44 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -2.0889 -0.1578 -1.2000 O 0 0 0 0 0 0 0 0 0 7.2139 3.7044 1.3968 O 0 0 0 0 0 0 0 0 0 -2.7914 -2.5675 0.1407 N 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 -1.4133 -2.0590 0.1302 C 0 0 0 0 0 0 0 0 0 -2.7012 -4.0293 0.2546 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -2.5741 -4.4191 1.7286 C 0 0 0 0 0 0 0 0 0 -3.9619 -4.6655 -0.3343 C 0 0 0 0 0 0 0 0 0 1.2782 1.8352 -0.0003 C 0 0 0 0 0 0 0 0 0 3.9153 2.6708 -0.0200 C 0 0 0 0 0 0 0 0 0 5.3519 3.1260 -0.0312 C 0 0 0 0 0 0 0 0 0 1.5779 3.1898 0.0041 C 0 0 0 0 0 0 0 0 0 2.3032 0.9004 -0.0093 C 0 0 0 0 0 0 0 0 0 2.8956 3.6045 -0.0058 C 0 0 0 0 0 0 0 0 0 3.6193 1.3202 -0.0191 C 0 0 0 0 0 0 0 0 0 5.8516 3.2728 1.4074 C 0 0 0 0 0 0 0 0 0 7.6204 3.8223 2.7616 C 0 0 0 0 0 0 0 0 0 -1.9701 -0.1109 0.8621 H 0 0 0 0 0 0 0 0 0 -0.9132 -2.3457 1.0553 H 0 0 0 0 0 0 0 0 0 -0.8764 -2.4817 -0.7190 H 0 0 0 0 0 0 0 0 0 -1.8267 -4.3830 -0.2915 H 0 0 0 0 0 0 0 0 0 -3.2164 -2.2359 0.9936 H 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 -1.6759 -3.9658 2.1482 H 0 0 0 0 0 0 0 0 0 -3.4486 -4.0654 2.2747 H 0 0 0 0 0 0 0 0 0 -2.5071 -5.5037 1.8132 H 0 0 0 0 0 0 0 0 0 -4.0524 -4.3878 -1.3844 H 0 0 0 0 0 0 0 0 0 -3.8949 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12 16 2 0 2 0 0 12 17 1 0 2 0 0 13 18 1 0 2 0 0 13 33 1 0 2 0 0 13 34 1 0 2 0 0 14 16 1 0 2 0 0 14 38 1 0 2 0 0 15 17 2 0 2 0 0 15 39 1 0 2 0 0 16 36 1 0 2 0 0 17 37 1 0 2 0 0 18 40 1 0 2 0 0 18 41 1 0 2 0 0 19 42 1 0 2 0 0 19 43 1 0 2 0 0 19 44 1 0 2 0 0 M END > METOPROLOL > 471 $$$$ edesign 49 50 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -2.0350 -0.2818 1.2835 O 0 0 0 0 0 0 0 0 0 2.3900 -1.9948 2.8975 O 0 0 0 0 0 0 0 0 0 3.6299 -1.3449 5.4075 O 0 0 0 0 0 0 0 0 0 6.1376 -2.5792 5.9413 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -1.4344 -0.5402 0.0129 C 0 0 0 0 0 0 0 0 0 0.7160 -0.5159 1.2515 C 0 0 0 0 0 0 0 0 0 -1.3883 -2.0461 -0.2376 C 0 0 0 0 0 0 0 0 0 0.5545 -2.0079 1.3799 C 0 0 0 0 0 0 0 0 0 -0.4136 -2.7098 0.6998 C 0 0 0 0 0 0 0 0 0 1.4302 -2.6850 2.2272 C 0 0 0 0 0 0 0 0 0 6.9205 -3.6225 6.6170 C 0 0 0 0 0 0 0 0 0 -0.5132 -4.0855 0.8683 C 0 0 0 0 0 0 0 0 0 4.2211 -2.2328 4.4566 C 0 0 0 0 0 0 0 0 0 5.0794 -3.2663 5.1889 C 0 0 0 0 0 0 0 0 0 3.1189 -2.9484 3.6730 C 0 0 0 0 0 0 0 0 0 1.3288 -4.0560 2.3899 C 0 0 0 0 0 0 0 0 0 0.3515 -4.7559 1.7086 C 0 0 0 0 0 0 0 0 0 7.5202 -4.5667 5.5731 C 0 0 0 0 0 0 0 0 0 8.0466 -2.9730 7.4239 C 0 0 0 0 0 0 0 0 0 6.0102 -4.4144 7.5578 C 0 0 0 0 0 0 0 0 0 0.5199 -0.3593 -0.8889 H 0 0 0 0 0 0 0 0 0 -2.0135 -0.0544 -0.7725 H 0 0 0 0 0 0 0 0 0 1.7766 -0.2736 1.1841 H 0 0 0 0 0 0 0 0 0 0.2925 -0.0314 2.1313 H 0 0 0 0 0 0 0 0 0 -2.3814 -2.4671 -0.0806 H 0 0 0 0 0 0 0 0 0 -1.0794 -2.2300 -1.2666 H 0 0 0 0 0 0 0 0 0 -1.2754 -4.6354 0.3363 H 0 0 0 0 0 0 0 0 0 4.8459 -1.6640 3.7680 H 0 0 0 0 0 0 0 0 0 5.5304 -3.9435 4.4637 H 0 0 0 0 0 0 0 0 0 4.4546 -3.8350 5.8776 H 0 0 0 0 0 0 0 0 0 5.6794 -2.0461 6.6651 H 0 0 0 0 0 0 0 0 0 2.4421 -3.4445 4.3686 H 0 0 0 0 0 0 0 0 0 3.5665 -3.6894 3.0107 H 0 0 0 0 0 0 0 0 0 2.0101 -4.5761 3.0469 H 0 0 0 0 0 0 0 0 0 0.2649 -5.8252 1.8333 H 0 0 0 0 0 0 0 0 0 0.9045 1.7168 0.0026 H 0 0 0 0 0 0 0 0 0 -2.9344 -0.6349 1.2445 H 0 0 0 0 0 0 0 0 0 8.1687 -4.0026 4.9029 H 0 0 0 0 0 0 0 0 0 8.1011 -5.3408 6.0745 H 0 0 0 0 0 0 0 0 0 6.7180 -5.0294 4.9983 H 0 0 0 0 0 0 0 0 0 7.6194 -2.3003 8.1676 H 0 0 0 0 0 0 0 0 0 8.6275 -3.7471 7.9253 H 0 0 0 0 0 0 0 0 0 8.6951 -2.4088 6.7536 H 0 0 0 0 0 0 0 0 0 5.2080 -4.8771 6.9830 H 0 0 0 0 0 0 0 0 0 6.5911 -5.1885 8.0592 H 0 0 0 0 0 0 0 0 0 5.5830 -3.7417 8.3015 H 0 0 0 0 0 0 0 0 0 3.0869 -1.8869 5.9961 H 0 0 0 0 0 0 0 0 0 6 1 1 0 2 0 0 1 38 1 0 2 0 0 7 2 1 0 2 0 0 2 39 1 0 2 0 0 3 12 1 0 2 0 0 3 17 1 0 2 0 0 15 4 1 0 2 0 0 4 49 1 0 2 0 0 5 13 1 0 2 0 0 5 16 1 0 2 0 0 5 33 1 0 2 0 0 6 7 1 0 2 0 0 6 8 1 0 2 0 0 6 23 1 0 2 0 0 7 9 1 0 2 0 0 7 24 1 0 2 0 0 8 10 1 0 2 0 0 8 25 1 0 2 0 0 8 26 1 0 2 0 0 9 11 1 0 2 0 0 9 27 1 0 2 0 0 9 28 1 0 2 0 0 10 11 2 0 2 0 0 10 12 1 0 2 0 0 11 14 1 0 2 0 0 12 18 2 0 2 0 0 13 20 1 0 2 0 0 13 21 1 0 2 0 0 13 22 1 0 2 0 0 14 19 2 0 2 0 0 14 29 1 0 2 0 0 15 16 1 0 2 0 0 15 17 1 0 2 0 0 15 30 1 0 2 0 0 16 31 1 0 2 0 0 16 32 1 0 2 0 0 17 34 1 0 2 0 0 17 35 1 0 2 0 0 18 19 1 0 2 0 0 18 36 1 0 2 0 0 19 37 1 0 2 0 0 20 40 1 0 2 0 0 20 41 1 0 2 0 0 20 42 1 0 2 0 0 21 43 1 0 2 0 0 21 44 1 0 2 0 0 21 45 1 0 2 0 0 22 46 1 0 2 0 0 22 47 1 0 2 0 0 22 48 1 0 2 0 0 M END > NADOLOL > 472 $$$$ edesign 57 59 0 0 0 0 0 0 0 0999 -0.0586 1.3519 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 0.0163 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1863 2.1280 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3713 2.0324 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 -0.6824 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 2.7375 -1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 2.2575 0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0824 4.7197 -2.3589 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5173 3.5823 -0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2570 2.9818 0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6097 3.4602 -1.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2525 -0.7522 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6601 4.2957 -0.8295 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6413 4.7817 -2.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9078 5.5983 -2.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 2.9370 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2457 1.7766 -1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 -1.2708 1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9823 -0.7674 -1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1121 3.9414 -3.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2642 5.5920 -2.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4105 -0.8565 1.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4679 2.4147 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9627 3.5684 0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 -1.9245 1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1929 -1.4247 -1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7286 -1.9992 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8274 3.3065 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7439 2.6427 -2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8965 1.7910 1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9651 3.0789 1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8139 3.9317 -2.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1141 -0.2334 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 -1.7524 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6012 3.9393 -2.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7648 5.4130 -2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9937 6.3878 -1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8526 6.0425 -3.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0638 3.1420 1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9662 1.0810 -1.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3141 -1.2127 2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5657 -0.3196 -2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9711 3.2706 -3.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1958 3.3572 -3.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1913 4.6191 -4.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2290 6.2701 -1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1663 4.9830 -2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2740 6.1703 -3.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6009 -1.4611 2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3762 0.1409 2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3670 -1.3237 2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1454 2.2178 -2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2475 4.2687 1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 -2.3792 2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7246 -1.4915 -2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6774 -2.5124 -0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7853 3.8034 -0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 16 1 0 0 0 0 4 17 2 0 0 0 0 5 18 1 0 0 0 0 5 19 2 0 0 0 0 6 11 1 0 0 0 0 6 29 1 0 0 0 0 7 10 2 0 0 0 0 7 30 1 0 0 0 0 8 15 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 11 2 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 22 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 24 2 0 0 0 0 16 39 1 0 0 0 0 17 23 1 0 0 0 0 17 40 1 0 0 0 0 18 25 2 0 0 0 0 18 41 1 0 0 0 0 19 26 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 28 2 0 0 0 0 23 52 1 0 0 0 0 24 28 1 0 0 0 0 24 53 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > TAMOXIFEN > 473 $$$$ edesign 41 42 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -0.7111 -4.0348 -0.0144 O 0 5 0 0 0 0 0 0 0 0.6368 -2.4120 -0.0195 O 0 0 0 0 0 0 0 0 0 -5.3135 -1.9824 0.0491 N 0 0 0 0 0 0 0 0 0 -7.8935 -3.0248 -0.4272 N 0 0 0 0 0 0 0 0 0 -0.5056 -2.8343 -0.0099 N 0 3 0 0 0 0 0 0 0 -6.4310 -1.0704 -0.2304 C 0 0 0 0 0 0 0 0 0 -6.1896 0.2226 0.5597 C 0 0 0 0 0 0 0 0 0 -4.9079 0.8809 0.0494 C 0 0 0 0 0 0 0 0 0 -7.7469 -1.7116 0.2147 C 0 0 0 0 0 0 0 0 0 -3.7749 -0.1112 0.0369 C 0 0 0 0 0 0 0 0 0 -4.0086 -1.4778 0.0343 C 0 0 0 0 0 0 0 0 0 -2.4727 0.3593 0.0276 C 0 0 0 0 0 0 0 0 0 -9.1695 -3.5829 0.0398 C 0 0 0 0 0 0 0 0 0 -2.9393 -2.3664 0.0180 C 0 0 0 0 0 0 0 0 0 -1.4117 -0.5257 0.0127 C 0 0 0 0 0 0 0 0 0 -1.6440 -1.8887 0.0072 C 0 0 0 0 0 0 0 0 0 -9.6946 -4.5860 -0.9892 C 0 0 0 0 0 0 0 0 0 -8.9568 -4.2907 1.3795 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -6.4693 -0.8495 -1.2971 H 0 0 0 0 0 0 0 0 0 -7.0307 0.9008 0.4159 H 0 0 0 0 0 0 0 0 0 -6.0835 -0.0111 1.6190 H 0 0 0 0 0 0 0 0 0 -5.0720 1.2533 -0.9617 H 0 0 0 0 0 0 0 0 0 -4.6482 1.7160 0.6999 H 0 0 0 0 0 0 0 0 0 -8.5796 -1.0706 -0.0749 H 0 0 0 0 0 0 0 0 0 -7.7430 -1.8349 1.2977 H 0 0 0 0 0 0 0 0 0 -5.4780 -2.9181 0.2446 H 0 0 0 0 0 0 0 0 0 -7.9963 -2.8541 -1.4163 H 0 0 0 0 0 0 0 0 0 -2.2854 1.4229 0.0317 H 0 0 0 0 0 0 0 0 0 -9.8939 -2.7781 0.1651 H 0 0 0 0 0 0 0 0 0 -3.1221 -3.4308 0.0145 H 0 0 0 0 0 0 0 0 0 -8.9702 -5.3908 -1.1145 H 0 0 0 0 0 0 0 0 0 -10.6414 -5.0001 -0.6427 H 0 0 0 0 0 0 0 0 0 -9.8461 -4.0817 -1.9436 H 0 0 0 0 0 0 0 0 0 -8.2324 -5.0954 1.2542 H 0 0 0 0 0 0 0 0 0 -8.5827 -3.5760 2.1126 H 0 0 0 0 0 0 0 0 0 -9.9036 -4.7048 1.7260 H 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0.9045 1.7168 0.0026 H 0 0 0 0 0 0 0 0 0 1 20 1 0 2 0 0 1 41 1 0 2 0 0 2 6 1 0 2 0 0 3 6 2 0 2 0 0 4 7 1 0 2 0 0 4 12 1 0 2 0 0 4 28 1 0 2 0 0 5 10 1 0 2 0 0 5 14 1 0 2 0 0 5 29 1 0 2 0 0 6 17 1 0 2 0 0 7 8 1 0 2 0 0 7 10 1 0 2 0 0 7 21 1 0 2 0 0 8 9 1 0 2 0 0 8 22 1 0 2 0 0 8 23 1 0 2 0 0 9 11 1 0 2 0 0 9 24 1 0 2 0 0 9 25 1 0 2 0 0 10 26 1 0 2 0 0 10 27 1 0 2 0 0 11 12 1 0 2 0 0 11 13 2 0 2 0 0 12 15 2 0 2 0 0 13 16 1 0 2 0 0 13 30 1 0 2 0 0 14 18 1 0 2 0 0 14 19 1 0 2 0 0 14 31 1 0 2 0 0 15 17 1 0 2 0 0 15 32 1 0 2 0 0 16 17 2 0 2 0 0 16 20 1 0 2 0 0 18 33 1 0 2 0 0 18 34 1 0 2 0 0 18 35 1 0 2 0 0 19 36 1 0 2 0 0 19 37 1 0 2 0 0 19 38 1 0 2 0 0 20 39 1 0 2 0 0 20 40 1 0 2 0 0 M END > OXAMNIQUINE > DISCONTINUED > 474 $$$$ edesign 62 62 0 0 0 0 0 0 0 0 0 0.0589 1.3184 0.1923 O 0 0 0 0 0 0 0 0 0 -0.2611 -2.4390 3.0568 O 0 0 0 0 0 0 0 0 0 -2.4057 -5.1804 -1.2391 O 0 0 0 0 0 0 0 0 0 -9.2476 -3.7431 3.2345 O 0 0 0 0 0 0 0 0 0 -7.1740 -3.4983 3.9581 O 0 0 0 0 0 0 0 0 0 -1.4304 -0.6163 0.1307 C 0 0 0 0 0 0 0 0 0 -1.5344 -1.8372 1.0614 C 0 0 0 0 0 0 0 0 0 0.0233 -0.1097 0.2291 C 0 0 0 0 0 0 0 0 0 -0.1402 -2.0299 1.6929 C 0 0 0 0 0 0 0 0 0 0.5144 -0.6290 1.6032 C 0 0 0 0 0 0 0 0 0 -2.3984 0.4763 0.5893 C 0 0 0 0 0 0 0 0 0 -1.9152 -3.0604 0.2678 C 0 0 0 0 0 0 0 0 0 -3.0196 -3.7062 0.5493 C 0 0 0 0 0 0 0 0 0 -3.8160 -0.0104 0.4328 C 0 0 0 0 0 0 0 0 0 -3.4004 -4.9294 -0.2443 C 0 0 0 0 0 0 0 0 0 -4.7523 -4.6971 -0.9221 C 0 0 0 0 0 0 0 0 0 -3.5001 -6.1347 0.6928 C 0 0 0 0 0 0 0 0 0 -4.6292 0.0000 1.4597 C 0 0 0 0 0 0 0 0 0 -5.1978 -5.9811 -1.6248 C 0 0 0 0 0 0 0 0 0 -6.5497 -5.7488 -2.3026 C 0 0 0 0 0 0 0 0 0 -6.0469 -0.4867 1.3032 C 0 0 0 0 0 0 0 0 0 -6.9951 -7.0328 -3.0054 C 0 0 0 0 0 0 0 0 0 -6.3260 -1.5837 2.3325 C 0 0 0 0 0 0 0 0 0 -7.7653 -2.0778 2.1736 C 0 0 0 0 0 0 0 0 0 -8.3470 -6.8005 -3.6831 C 0 0 0 0 0 0 0 0 0 -8.0403 -3.1583 3.1875 C 0 0 0 0 0 0 0 0 0 -1.6554 -0.9085 -0.8950 H 0 0 0 0 0 0 0 0 0 -2.2744 -1.6513 1.8399 H 0 0 0 0 0 0 0 0 0 0.6278 -0.5262 -0.5766 H 0 0 0 0 0 0 0 0 0 0.4376 -2.7601 1.1264 H 0 0 0 0 0 0 0 0 0 1.6013 -0.7087 1.6201 H 0 0 0 0 0 0 0 0 0 0.1607 0.0150 2.4084 H 0 0 0 0 0 0 0 0 0 -2.2091 0.7133 1.6362 H 0 0 0 0 0 0 0 0 0 -2.2518 1.3697 -0.0177 H 0 0 0 0 0 0 0 0 0 -1.2776 -3.4046 -0.5330 H 0 0 0 0 0 0 0 0 0 0.9885 1.5766 0.2571 H 0 0 0 0 0 0 0 0 0 0.6377 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1 0 2 0 0 24 57 1 0 2 0 0 24 58 1 0 2 0 0 25 59 1 0 2 0 0 25 60 1 0 2 0 0 25 61 1 0 2 0 0 M END > CARBOPROST > 475 $$$$ edesign 30 31 0 0 0 0 0 0 0 0999 -0.5833 1.7037 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3061 0.3345 -0.1121 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6048 -0.5567 1.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 -0.5462 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4535 2.6275 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9378 0.3656 2.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8962 2.1435 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1756 3.9800 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3489 0.4404 3.9425 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.0591 2.2772 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1662 3.4972 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1320 4.4139 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0957 2.0839 0.0157 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1951 0.9938 -0.3710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5804 -1.4443 2.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 -1.4217 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2994 4.9827 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2046 -2.2999 1.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8626 -2.2949 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5587 0.0001 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9110 1.0459 4.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1860 3.8397 -0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 5.4712 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8443 -1.4591 3.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6517 -1.4181 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6498 5.1895 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9416 5.9056 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1195 4.5782 0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9548 -2.9881 1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3583 -2.9696 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 17 1 0 0 0 0 8 12 2 0 0 0 0 9 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 15 18 2 0 0 0 0 15 24 1 0 0 0 0 16 19 2 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > MECLOFENAMATE > 476 $$$$ edesign 45 46 0 0 0 0 0 0 0 0999 -0.0167 1.3791 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1434 2.0040 0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 -0.5976 -0.0124 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2679 0.7176 -0.0157 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2241 2.0890 0.0193 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1516 -0.7247 0.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -5.2820 0.1277 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3939 -6.6757 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7434 4.0772 -1.4039 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0357 -2.9739 0.0063 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7772 -2.1037 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6367 -4.4466 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8748 3.5157 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8812 1.8216 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7634 -2.7699 -1.2065 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1249 2.7017 -1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 4.3534 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6011 -6.8537 1.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6089 -7.6054 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5019 -7.0194 -0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2695 -5.1861 -0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6614 -2.7002 0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1950 -2.3150 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1774 -2.3245 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0817 -4.6022 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0111 -4.7202 -0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3927 3.7676 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 3.7260 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1911 2.0444 -2.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1722 0.7723 -1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1754 -3.0233 -1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7924 2.5140 -0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6402 2.4646 -2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8892 5.4118 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8463 4.1066 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2365 -6.6088 2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 -7.8877 1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 -6.1913 1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1738 -7.4786 -0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2742 -8.6395 0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2444 -7.3606 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6364 -6.3570 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1672 -8.0535 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0668 -6.8926 -1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 M END > TIMOLOL > 477 $$$$ edesign 38 41 0 0 0 0 0 0 0 0999 V2000 0.4261 -4.6248 -0.0569 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 1.2221 -0.0496 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7578 -0.5839 3.5115 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4959 -1.1252 5.9665 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6466 1.0896 2.2318 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2858 0.0285 4.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0732 -1.7911 3.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1331 0.1808 5.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1418 -1.5261 4.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 -0.0418 2.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5936 -0.7879 1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0825 -0.1206 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0095 1.7449 1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6965 -2.1813 1.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 1.8028 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3101 -0.8512 -1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2981 -2.8936 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2026 -2.2285 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2582 2.3745 1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6050 2.4795 -1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6675 3.0450 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8426 3.0965 -1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0582 -0.6115 5.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 1.0083 4.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5526 -2.0148 2.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 -2.6327 3.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6056 0.8743 5.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5182 0.5677 6.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7231 -2.4333 4.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8026 -0.7284 4.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2519 -1.7824 6.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0872 -2.7015 1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7017 -0.3401 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5107 -2.7891 -2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9044 2.3358 1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 2.5242 -2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6322 3.5302 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1654 3.6196 -2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 31 1 0 0 0 0 5 10 2 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 14 17 2 0 0 0 0 14 32 1 0 0 0 0 15 20 2 0 0 0 0 16 18 2 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 19 35 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > AMOXAPINE > 478 $$$$ edesign 53 58 0 0 0 0 0 0 0 0 0 0.3269 1.2468 -0.5744 O 0 0 0 0 0 0 0 0 0 1.2984 -2.8152 0.9985 O 0 0 0 0 0 0 0 0 0 0.9166 0.0206 -2.5993 O 0 0 0 0 0 0 0 0 0 1.6639 3.6817 -1.7548 O 0 0 0 0 0 0 0 0 0 3.1677 -1.4782 2.5955 N 0 0 0 0 0 0 0 0 0 1.4192 -0.4568 0.5433 C 0 0 0 0 0 0 0 0 0 2.1166 -1.7996 0.4143 C 0 0 0 0 0 0 0 0 0 3.4378 -1.7167 1.1739 C 0 0 0 0 0 0 0 0 0 0.2074 -0.1925 -0.3299 C 0 0 0 0 0 0 0 0 0 1.1685 -0.1650 2.0248 C 0 0 0 0 0 0 0 0 0 2.3867 0.5757 0.0154 C 0 0 0 0 0 0 0 0 0 2.3378 -2.1307 -1.0577 C 0 0 0 0 0 0 0 0 0 0.2601 -0.8636 -1.6886 C 0 0 0 0 0 0 0 0 0 4.4204 -0.6947 0.6311 C 0 0 0 0 0 0 0 0 0 2.5295 -0.1679 2.7336 C 0 0 0 0 0 0 0 0 0 0.9676 -2.1976 -1.7316 C 0 0 0 0 0 0 0 0 0 3.7596 0.5158 0.0553 C 0 0 0 0 0 0 0 0 0 1.6401 1.5603 -0.6176 C 0 0 0 0 0 0 0 0 0 4.4729 -1.3702 3.2609 C 0 0 0 0 0 0 0 0 0 5.3181 -2.6016 2.9288 C 0 0 0 0 0 0 0 0 0 4.4268 1.6018 -0.4843 C 0 0 0 0 0 0 0 0 0 2.3250 2.6527 -1.1603 C 0 0 0 0 0 0 0 0 0 6.7172 -2.5788 3.5666 C 0 0 0 0 0 0 0 0 0 5.0162 -3.8155 3.8233 C 0 0 0 0 0 0 0 0 0 6.5309 -4.0805 3.8403 C 0 0 0 0 0 0 0 0 0 3.7151 2.6389 -1.0648 C 0 0 0 0 0 0 0 0 0 3.9226 -2.6897 1.0939 H 0 0 0 0 0 0 0 0 0 -0.7162 -0.4285 0.1986 H 0 0 0 0 0 0 0 0 0 0.6961 0.8111 2.1349 H 0 0 0 0 0 0 0 0 0 0.5279 -0.9372 2.4507 H 0 0 0 0 0 0 0 0 0 2.9455 -1.3549 -1.5234 H 0 0 0 0 0 0 0 0 0 2.8367 -3.0956 -1.1482 H 0 0 0 0 0 0 0 0 0 -0.7624 -1.0112 -2.0364 H 0 0 0 0 0 0 0 0 0 5.0807 -0.3811 1.4396 H 0 0 0 0 0 0 0 0 0 5.0225 -1.1668 -0.1452 H 0 0 0 0 0 0 0 0 0 2.3708 0.0447 3.7908 H 0 0 0 0 0 0 0 0 0 3.1808 0.5955 2.3081 H 0 0 0 0 0 0 0 0 0 1.0968 -2.4984 -2.7712 H 0 0 0 0 0 0 0 0 0 0.3559 -2.9412 -1.2208 H 0 0 0 0 0 0 0 0 0 4.9852 -0.4733 2.9126 H 0 0 0 0 0 0 0 0 0 4.3271 -1.3098 4.3394 H 0 0 0 0 0 0 0 0 0 1.7746 -3.6506 0.8968 H 0 0 0 0 0 0 0 0 0 5.3275 -2.8339 1.8639 H 0 0 0 0 0 0 0 0 0 5.5057 1.6406 -0.4531 H 0 0 0 0 0 0 0 0 0 7.5164 -2.3599 2.8585 H 0 0 0 0 0 0 0 0 0 6.7747 -1.9738 4.4715 H 0 0 0 0 0 0 0 0 0 4.6086 -3.5487 4.7984 H 0 0 0 0 0 0 0 0 0 4.4421 -4.5950 3.3224 H 0 0 0 0 0 0 0 0 0 0.9386 -0.4267 -3.4563 H 0 0 0 0 0 0 0 0 0 6.8717 -4.7185 3.0249 H 0 0 0 0 0 0 0 0 0 6.9079 -4.3971 4.8128 H 0 0 0 0 0 0 0 0 0 4.2651 3.4789 -1.4629 H 0 0 0 0 0 0 0 0 0 1.4761 4.3304 -1.0626 H 0 0 0 0 0 0 0 0 0 1 9 1 0 2 0 0 1 18 1 0 2 0 0 7 2 1 0 2 0 0 2 42 1 0 2 0 0 13 3 1 0 2 0 0 3 49 1 0 2 0 0 4 22 1 0 2 0 0 4 53 1 0 2 0 0 8 5 1 0 2 0 0 5 15 1 0 2 0 0 5 19 1 0 2 0 0 6 7 1 0 2 0 0 6 9 1 0 2 0 0 6 10 1 0 2 0 0 6 11 1 0 2 0 0 7 8 1 0 2 0 0 7 12 1 0 2 0 0 8 14 1 0 2 0 0 8 27 1 0 2 0 0 9 13 1 0 2 0 0 9 28 1 0 2 0 0 10 15 1 0 2 0 0 10 29 1 0 2 0 0 10 30 1 0 2 0 0 11 17 2 0 2 0 0 11 18 1 0 2 0 0 12 16 1 0 2 0 0 12 31 1 0 2 0 0 12 32 1 0 2 0 0 13 16 1 0 2 0 0 13 33 1 0 2 0 0 14 17 1 0 2 0 0 14 34 1 0 2 0 0 14 35 1 0 2 0 0 15 36 1 0 2 0 0 15 37 1 0 2 0 0 16 38 1 0 2 0 0 16 39 1 0 2 0 0 17 21 1 0 2 0 0 18 22 2 0 2 0 0 19 20 1 0 2 0 0 19 40 1 0 2 0 0 19 41 1 0 2 0 0 20 23 1 0 2 0 0 20 24 1 0 2 0 0 20 43 1 0 2 0 0 21 26 2 0 2 0 0 21 44 1 0 2 0 0 22 26 1 0 2 0 0 23 25 1 0 2 0 0 23 45 1 0 2 0 0 23 46 1 0 2 0 0 24 25 1 0 2 0 0 24 47 1 0 2 0 0 24 48 1 0 2 0 0 25 50 1 0 2 0 0 25 51 1 0 2 0 0 26 52 1 0 2 0 0 M END > NALBUPHINE > 479 $$$$ edesign 74 76 0 0 0 0 0 0 0 0 0 -0.9189 2.3754 0.9024 O 0 0 0 0 0 0 0 0 0 -3.5869 -7.4563 10.8699 O 0 0 0 0 0 0 0 0 0 -0.6592 -10.0660 9.4440 O 0 0 0 0 0 0 0 0 0 0.6206 -2.3719 6.1064 C 0 0 0 0 0 0 0 0 0 0.4360 -0.9182 6.5132 C 0 0 0 0 0 0 0 0 0 0.7109 -3.1138 7.4700 C 0 0 0 0 0 0 0 0 0 -0.3208 -0.9715 7.8660 C 0 0 0 0 0 0 0 0 0 -0.4519 -2.4765 8.2342 C 0 0 0 0 0 0 0 0 0 1.8455 -2.7420 5.3030 C 0 0 0 0 0 0 0 0 0 -0.3972 -0.1752 5.4669 C 0 0 0 0 0 0 0 0 0 0.5832 -4.5720 7.1430 C 0 0 0 0 0 0 0 0 0 -0.6246 -2.8484 5.3559 C 0 0 0 0 0 0 0 0 0 1.7273 -4.2308 4.9363 C 0 0 0 0 0 0 0 0 0 1.6283 -5.1142 6.1784 C 0 0 0 0 0 0 0 0 0 0.3167 -0.2284 4.1148 C 0 0 0 0 0 0 0 0 0 -0.5707 1.2834 5.8951 C 0 0 0 0 0 0 0 0 0 -0.3767 -5.3384 7.6605 C 0 0 0 0 0 0 0 0 0 -0.5728 0.4050 3.0431 C 0 0 0 0 0 0 0 0 0 0.1411 0.3518 1.6909 C 0 0 0 0 0 0 0 0 0 -0.4525 -6.7573 7.3049 C 0 0 0 0 0 0 0 0 0 -0.7484 0.9851 0.6193 C 0 0 0 0 0 0 0 0 0 -1.4240 -7.5330 7.8287 C 0 0 0 0 0 0 0 0 0 -2.4557 -6.9745 8.7883 C 0 0 0 0 0 0 0 0 0 -2.1135 0.2942 0.6160 C 0 0 0 0 0 0 0 0 0 -0.0904 0.8209 -0.7522 C 0 0 0 0 0 0 0 0 0 -1.5374 -8.9669 7.4897 C 0 0 0 0 0 0 0 0 0 -2.5814 -7.9356 9.9748 C 0 0 0 0 0 0 0 0 0 -1.8269 -9.9181 8.6337 C 0 0 0 0 0 0 0 0 0 -2.9677 -9.3282 9.4749 C 0 0 0 0 0 0 0 0 0 -1.3926 -9.4027 6.2384 C 0 0 0 0 0 0 0 0 0 1.4046 -0.4346 6.6401 H 0 0 0 0 0 0 0 0 0 1.6591 -2.9042 7.9650 H 0 0 0 0 0 0 0 0 0 0.2473 -0.4464 8.6338 H 0 0 0 0 0 0 0 0 0 -1.3094 -0.5247 7.7597 H 0 0 0 0 0 0 0 0 0 -1.4056 -2.8767 7.8902 H 0 0 0 0 0 0 0 0 0 -0.3349 -2.6231 9.3079 H 0 0 0 0 0 0 0 0 0 1.8886 -2.1397 4.3955 H 0 0 0 0 0 0 0 0 0 2.7428 -2.5780 5.8997 H 0 0 0 0 0 0 0 0 0 -1.3759 -0.6471 5.3799 H 0 0 0 0 0 0 0 0 0 -0.6870 -2.3382 4.3947 H 0 0 0 0 0 0 0 0 0 -0.5610 -3.9243 5.1928 H 0 0 0 0 0 0 0 0 0 -1.5130 -2.6222 5.9456 H 0 0 0 0 0 0 0 0 0 0.8367 -4.3765 4.3249 H 0 0 0 0 0 0 0 0 0 2.6042 -4.5254 4.3598 H 0 0 0 0 0 0 0 0 0 2.5970 -5.1421 6.6772 H 0 0 0 0 0 0 0 0 0 1.3503 -6.1248 5.8789 H 0 0 0 0 0 0 0 0 0 1.2562 0.3207 4.1781 H 0 0 0 0 0 0 0 0 0 0.5196 -1.2665 3.8516 H 0 0 0 0 0 0 0 0 0 0.4080 1.7554 5.9821 H 0 0 0 0 0 0 0 0 0 -1.1643 1.8127 5.1497 H 0 0 0 0 0 0 0 0 0 -1.0793 1.3213 6.8584 H 0 0 0 0 0 0 0 0 0 -1.0986 -4.9132 8.3420 H 0 0 0 0 0 0 0 0 0 -1.5123 -0.1441 2.9798 H 0 0 0 0 0 0 0 0 0 -0.7757 1.4431 3.3063 H 0 0 0 0 0 0 0 0 0 1.0806 0.9008 1.7543 H 0 0 0 0 0 0 0 0 0 0.3440 -0.6863 1.4277 H 0 0 0 0 0 0 0 0 0 0.2694 -7.1825 6.6233 H 0 0 0 0 0 0 0 0 0 -2.1356 -5.9944 9.1420 H 0 0 0 0 0 0 0 0 0 -3.4176 -6.8870 8.2832 H 0 0 0 0 0 0 0 0 0 -2.7473 0.7454 -0.1475 H 0 0 0 0 0 0 0 0 0 -1.9835 -0.7662 0.4000 H 0 0 0 0 0 0 0 0 0 -2.5824 0.4112 1.5930 H 0 0 0 0 0 0 0 0 0 0.8821 1.3131 -0.7498 H 0 0 0 0 0 0 0 0 0 0.0397 -0.2396 -0.9681 H 0 0 0 0 0 0 0 0 0 -0.7241 1.2721 -1.5156 H 0 0 0 0 0 0 0 0 0 -1.6270 -7.9916 10.4985 H 0 0 0 0 0 0 0 0 0 -2.1244 -10.8890 8.2376 H 0 0 0 0 0 0 0 0 0 -3.1650 -9.9775 10.3279 H 0 0 0 0 0 0 0 0 0 -3.8649 -9.2564 8.8602 H 0 0 0 0 0 0 0 0 0 -0.0372 2.7723 0.8950 H 0 0 0 0 0 0 0 0 0 -1.1871 -8.7017 5.4429 H 0 0 0 0 0 0 0 0 0 -1.4808 -10.4567 6.0200 H 0 0 0 0 0 0 0 0 0 -3.3033 -6.5805 11.1657 H 0 0 0 0 0 0 0 0 0 0.0348 -10.4210 8.8719 H 0 0 0 0 0 0 0 0 0 1 21 1 0 2 0 0 1 70 1 0 2 0 0 27 2 1 0 2 0 0 2 73 1 0 2 0 0 28 3 1 0 2 0 0 3 74 1 0 2 0 0 4 5 1 0 2 0 0 4 6 1 0 2 0 0 4 9 1 0 2 0 0 4 12 1 0 2 0 0 5 7 1 0 2 0 0 5 10 1 0 2 0 0 5 31 1 0 2 0 0 6 8 1 0 2 0 0 6 11 1 0 2 0 0 6 32 1 0 2 0 0 7 8 1 0 2 0 0 7 33 1 0 2 0 0 7 34 1 0 2 0 0 8 35 1 0 2 0 0 8 36 1 0 2 0 0 9 13 1 0 2 0 0 9 37 1 0 2 0 0 9 38 1 0 2 0 0 10 15 1 0 2 0 0 10 16 1 0 2 0 0 10 39 1 0 2 0 0 11 14 1 0 2 0 0 11 17 2 0 2 0 0 12 40 1 0 2 0 0 12 41 1 0 2 0 0 12 42 1 0 2 0 0 13 14 1 0 2 0 0 13 43 1 0 2 0 0 13 44 1 0 2 0 0 14 45 1 0 2 0 0 14 46 1 0 2 0 0 15 18 1 0 2 0 0 15 47 1 0 2 0 0 15 48 1 0 2 0 0 16 49 1 0 2 0 0 16 50 1 0 2 0 0 16 51 1 0 2 0 0 17 20 1 0 2 0 0 17 52 1 0 2 0 0 18 19 1 0 2 0 0 18 53 1 0 2 0 0 18 54 1 0 2 0 0 19 21 1 0 2 0 0 19 55 1 0 2 0 0 19 56 1 0 2 0 0 20 22 2 0 2 0 0 20 57 1 0 2 0 0 21 24 1 0 2 0 0 21 25 1 0 2 0 0 22 23 1 0 2 0 0 22 26 1 0 2 0 0 23 27 1 0 2 0 0 23 58 1 0 2 0 0 23 59 1 0 2 0 0 24 60 1 0 2 0 0 24 61 1 0 2 0 0 24 62 1 0 2 0 0 25 63 1 0 2 0 0 25 64 1 0 2 0 0 25 65 1 0 2 0 0 26 28 1 0 2 0 0 26 30 2 0 2 0 0 27 29 1 0 2 0 0 27 66 1 0 2 0 0 28 29 1 0 2 0 0 28 67 1 0 2 0 0 29 68 1 0 2 0 0 29 69 1 0 2 0 0 30 71 1 0 2 0 0 30 72 1 0 2 0 0 M END > CALCITRIOL > 480 $$$$ edesign 34 35 0 0 0 0 0 0 0 0 0 0.1859 1.3120 0.4906 O 0 0 0 0 0 0 0 0 0 1.5490 -0.5455 0.1143 O 0 0 0 0 0 0 0 0 0 0.9471 4.1531 0.3247 N 0 0 0 0 0 0 0 0 0 2.9387 5.3423 0.3433 N 0 0 0 0 0 0 0 0 0 1.0364 6.1252 1.5428 N 0 0 0 0 0 0 0 0 0 0.3029 -0.1089 0.6709 C 0 0 0 0 0 0 0 0 0 0.2635 -0.4364 2.1645 C 0 0 0 0 0 0 0 0 0 -0.8540 -0.8089 -0.0441 C 0 0 0 0 0 0 0 0 0 -1.0660 0.0385 2.7549 C 0 0 0 0 0 0 0 0 0 -2.1817 -0.3335 0.5498 C 0 0 0 0 0 0 0 0 0 -2.2213 -0.6675 2.0423 C 0 0 0 0 0 0 0 0 0 1.5501 1.7834 0.3742 C 0 0 0 0 0 0 0 0 0 2.2192 0.6221 -0.4028 C 0 0 0 0 0 0 0 0 0 1.6131 3.0859 -0.4261 C 0 0 0 0 0 0 0 0 0 1.6283 5.1880 0.7295 C 0 0 0 0 0 0 0 0 0 0.3587 -1.5133 2.3031 H 0 0 0 0 0 0 0 0 0 1.0866 0.0693 2.6693 H 0 0 0 0 0 0 0 0 0 -0.8239 -0.5674 -1.1066 H 0 0 0 0 0 0 0 0 0 -0.7628 -1.8872 0.0865 H 0 0 0 0 0 0 0 0 0 -1.0963 -0.1979 3.8185 H 0 0 0 0 0 0 0 0 0 -1.1596 1.1160 2.6193 H 0 0 0 0 0 0 0 0 0 -2.2744 0.7443 0.4161 H 0 0 0 0 0 0 0 0 0 -3.0065 -0.8348 0.0433 H 0 0 0 0 0 0 0 0 0 -2.1262 -1.7451 2.1760 H 0 0 0 0 0 0 0 0 0 -3.1682 -0.3314 2.4648 H 0 0 0 0 0 0 0 0 0 2.0049 1.9085 1.3568 H 0 0 0 0 0 0 0 0 0 3.2870 0.5800 -0.1882 H 0 0 0 0 0 0 0 0 0 2.0442 0.7239 -1.4738 H 0 0 0 0 0 0 0 0 0 1.1118 2.9483 -1.3842 H 0 0 0 0 0 0 0 0 0 2.6549 3.3573 -0.5969 H 0 0 0 0 0 0 0 0 0 3.3143 4.7648 -0.3395 H 0 0 0 0 0 0 0 0 0 3.4876 6.0288 0.7536 H 0 0 0 0 0 0 0 0 0 1.5433 6.8953 1.8441 H 0 0 0 0 0 0 0 0 0 0.1119 6.0163 1.8154 H 0 0 0 0 0 0 0 0 0 1 6 1 0 2 0 0 1 12 1 0 2 0 0 2 6 1 0 2 0 0 2 13 1 0 2 0 0 3 14 1 0 2 0 0 3 15 2 0 2 0 0 4 15 1 0 2 0 0 4 31 1 0 2 0 0 4 32 1 0 2 0 0 5 15 1 0 2 0 0 5 33 1 0 2 0 0 5 34 1 0 2 0 0 6 7 1 0 2 0 0 6 8 1 0 2 0 0 7 9 1 0 2 0 0 7 16 1 0 2 0 0 7 17 1 0 2 0 0 8 10 1 0 2 0 0 8 18 1 0 2 0 0 8 19 1 0 2 0 0 9 11 1 0 2 0 0 9 20 1 0 2 0 0 9 21 1 0 2 0 0 10 11 1 0 2 0 0 10 22 1 0 2 0 0 10 23 1 0 2 0 0 11 24 1 0 2 0 0 11 25 1 0 2 0 0 12 13 1 0 2 0 0 12 14 1 0 2 0 0 12 26 1 0 2 0 0 13 27 1 0 2 0 0 13 28 1 0 2 0 0 14 29 1 0 2 0 0 14 30 1 0 2 0 0 M END > GUANADREL > DISCONTINUED > 481 $$$$ edesign 49 50 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -2.0350 -0.2818 1.2835 O 0 0 0 0 0 0 0 0 0 2.3900 -1.9948 2.8975 O 0 0 0 0 0 0 0 0 0 5.1726 -1.6809 3.5444 O 0 0 0 0 0 0 0 0 0 5.8966 -2.5227 6.2190 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -1.4344 -0.5402 0.0129 C 0 0 0 0 0 0 0 0 0 0.7160 -0.5159 1.2515 C 0 0 0 0 0 0 0 0 0 -1.3883 -2.0461 -0.2376 C 0 0 0 0 0 0 0 0 0 0.5545 -2.0079 1.3799 C 0 0 0 0 0 0 0 0 0 -0.4136 -2.7098 0.6998 C 0 0 0 0 0 0 0 0 0 1.4302 -2.6850 2.2272 C 0 0 0 0 0 0 0 0 0 6.5288 -3.5334 7.0774 C 0 0 0 0 0 0 0 0 0 -0.5132 -4.0855 0.8683 C 0 0 0 0 0 0 0 0 0 4.2211 -2.2328 4.4566 C 0 0 0 0 0 0 0 0 0 4.9205 -3.2317 5.3808 C 0 0 0 0 0 0 0 0 0 3.1189 -2.9484 3.6730 C 0 0 0 0 0 0 0 0 0 1.3288 -4.0560 2.3899 C 0 0 0 0 0 0 0 0 0 0.3515 -4.7559 1.7086 C 0 0 0 0 0 0 0 0 0 7.2209 -4.5827 6.2051 C 0 0 0 0 0 0 0 0 0 7.5627 -2.8597 7.9819 C 0 0 0 0 0 0 0 0 0 5.4612 -4.2104 7.9393 C 0 0 0 0 0 0 0 0 0 0.5199 -0.3593 -0.8889 H 0 0 0 0 0 0 0 0 0 -2.0135 -0.0544 -0.7725 H 0 0 0 0 0 0 0 0 0 1.7766 -0.2736 1.1841 H 0 0 0 0 0 0 0 0 0 0.2925 -0.0314 2.1313 H 0 0 0 0 0 0 0 0 0 -2.3814 -2.4671 -0.0806 H 0 0 0 0 0 0 0 0 0 -1.0794 -2.2300 -1.2666 H 0 0 0 0 0 0 0 0 0 -1.2754 -4.6354 0.3363 H 0 0 0 0 0 0 0 0 0 3.7823 -1.4324 5.0524 H 0 0 0 0 0 0 0 0 0 5.4344 -3.9831 4.7812 H 0 0 0 0 0 0 0 0 0 4.1808 -3.7179 6.0167 H 0 0 0 0 0 0 0 0 0 5.3690 -1.9147 6.8273 H 0 0 0 0 0 0 0 0 0 2.4421 -3.4445 4.3686 H 0 0 0 0 0 0 0 0 0 3.5665 -3.6894 3.0107 H 0 0 0 0 0 0 0 0 0 2.0101 -4.5761 3.0469 H 0 0 0 0 0 0 0 0 0 0.2649 -5.8252 1.8333 H 0 0 0 0 0 0 0 0 0 0.9045 1.7168 0.0026 H 0 0 0 0 0 0 0 0 0 -2.9344 -0.6349 1.2445 H 0 0 0 0 0 0 0 0 0 7.9814 -4.1004 5.5911 H 0 0 0 0 0 0 0 0 0 7.6900 -5.3326 6.8420 H 0 0 0 0 0 0 0 0 0 6.4843 -5.0626 5.5607 H 0 0 0 0 0 0 0 0 0 7.0697 -2.1122 8.6033 H 0 0 0 0 0 0 0 0 0 8.0318 -3.6096 8.6188 H 0 0 0 0 0 0 0 0 0 8.3233 -2.3774 7.3679 H 0 0 0 0 0 0 0 0 0 4.7247 -4.6903 7.2949 H 0 0 0 0 0 0 0 0 0 5.9303 -4.9603 8.5762 H 0 0 0 0 0 0 0 0 0 4.9682 -3.4629 8.5607 H 0 0 0 0 0 0 0 0 0 5.5361 -2.4204 3.0383 H 0 0 0 0 0 0 0 0 0 6 1 1 0 2 0 0 1 38 1 0 2 0 0 7 2 1 0 2 0 0 2 39 1 0 2 0 0 3 12 1 0 2 0 0 3 17 1 0 2 0 0 15 4 1 0 2 0 0 4 49 1 0 2 0 0 5 13 1 0 2 0 0 5 16 1 0 2 0 0 5 33 1 0 2 0 0 6 7 1 0 2 0 0 6 8 1 0 2 0 0 6 23 1 0 2 0 0 7 9 1 0 2 0 0 7 24 1 0 2 0 0 8 10 1 0 2 0 0 8 25 1 0 2 0 0 8 26 1 0 2 0 0 9 11 1 0 2 0 0 9 27 1 0 2 0 0 9 28 1 0 2 0 0 10 11 2 0 2 0 0 10 12 1 0 2 0 0 11 14 1 0 2 0 0 12 18 2 0 2 0 0 13 20 1 0 2 0 0 13 21 1 0 2 0 0 13 22 1 0 2 0 0 14 19 2 0 2 0 0 14 29 1 0 2 0 0 15 16 1 0 2 0 0 15 17 1 0 2 0 0 15 30 1 0 2 0 0 16 31 1 0 2 0 0 16 32 1 0 2 0 0 17 34 1 0 2 0 0 17 35 1 0 2 0 0 18 19 1 0 2 0 0 18 36 1 0 2 0 0 19 37 1 0 2 0 0 20 40 1 0 2 0 0 20 41 1 0 2 0 0 20 42 1 0 2 0 0 21 43 1 0 2 0 0 21 44 1 0 2 0 0 21 45 1 0 2 0 0 22 46 1 0 2 0 0 22 47 1 0 2 0 0 22 48 1 0 2 0 0 M END > NADOLOL > 482 $$$$ edesign 29 31 0 0 0 0 0 0 0 0999 V2000 -0.0164 1.3602 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0388 0.6747 -0.6562 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8977 -4.6117 -0.6108 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2036 -7.2881 0.3901 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8913 -6.9918 -0.2845 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6595 -3.2282 0.5356 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4509 -4.4891 0.4691 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7057 -2.2873 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5751 -2.7086 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.9272 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 -0.4277 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5586 -1.7741 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9825 -2.7639 0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8207 -4.1588 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3108 -5.0318 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3648 1.7653 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8841 -2.6028 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1652 -6.4967 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9550 -0.5915 0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -2.1013 -0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4220 -3.4927 1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8851 -1.8045 1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4885 2.6876 -0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7355 1.8886 1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9815 -3.5623 -0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8685 -2.2574 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4446 -1.8741 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 -8.2499 0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 15 2 0 0 0 0 4 19 1 0 0 0 0 4 29 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 16 2 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > CINOXACIN > DISCONTINUED > 483 $$$$ edesign 41 42 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -0.7111 -4.0349 -0.0130 O 0 5 0 0 0 0 0 0 0 0.6369 -2.4120 -0.0146 O 0 0 0 0 0 0 0 0 0 -5.3137 -1.9823 0.0334 N 0 0 0 0 0 0 0 0 0 -7.8842 -3.0300 0.5476 N 0 0 0 0 0 0 0 0 0 -0.5056 -2.8343 -0.0077 N 0 3 0 0 0 0 0 0 0 -6.4255 -1.0734 0.3439 C 0 0 0 0 0 0 0 0 0 -6.1991 0.2279 -0.4367 C 0 0 0 0 0 0 0 0 0 -4.9078 0.8808 0.0560 C 0 0 0 0 0 0 0 0 0 -7.7498 -1.7100 -0.0828 C 0 0 0 0 0 0 0 0 0 -3.7749 -0.1112 0.0363 C 0 0 0 0 0 0 0 0 0 -4.0086 -1.4778 0.0286 C 0 0 0 0 0 0 0 0 0 -2.4727 0.3593 0.0276 C 0 0 0 0 0 0 0 0 0 -9.1690 -3.5832 0.0990 C 0 0 0 0 0 0 0 0 0 -2.9394 -2.3664 0.0150 C 0 0 0 0 0 0 0 0 0 -1.4117 -0.5257 0.0127 C 0 0 0 0 0 0 0 0 0 -1.6440 -1.8887 0.0072 C 0 0 0 0 0 0 0 0 0 -9.1194 -5.1107 0.1705 C 0 0 0 0 0 0 0 0 0 -10.2901 -3.0665 1.0029 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -6.4435 -0.8640 1.4134 H 0 0 0 0 0 0 0 0 0 -6.1132 0.0056 -1.5003 H 0 0 0 0 0 0 0 0 0 -7.0372 0.9045 -0.2696 H 0 0 0 0 0 0 0 0 0 -4.6605 1.7230 -0.5903 H 0 0 0 0 0 0 0 0 0 -5.0526 1.2424 1.0741 H 0 0 0 0 0 0 0 0 0 -7.7665 -1.8217 -1.1670 H 0 0 0 0 0 0 0 0 0 -8.5767 -1.0723 0.2295 H 0 0 0 0 0 0 0 0 0 -5.4812 -2.9177 -0.1613 H 0 0 0 0 0 0 0 0 0 -7.1630 -3.6147 0.1526 H 0 0 0 0 0 0 0 0 0 -2.2854 1.4229 0.0321 H 0 0 0 0 0 0 0 0 0 -9.3589 -3.2736 -0.9287 H 0 0 0 0 0 0 0 0 0 -3.1222 -3.4308 0.0112 H 0 0 0 0 0 0 0 0 0 -8.9294 -5.4204 1.1982 H 0 0 0 0 0 0 0 0 0 -10.0727 -5.5212 -0.1623 H 0 0 0 0 0 0 0 0 0 -8.3206 -5.4788 -0.4734 H 0 0 0 0 0 0 0 0 0 -10.1002 -3.3761 2.0306 H 0 0 0 0 0 0 0 0 0 -10.3255 -1.9782 0.9519 H 0 0 0 0 0 0 0 0 0 -11.2434 -3.4769 0.6700 H 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0.9045 1.7168 0.0026 H 0 0 0 0 0 0 0 0 0 1 20 1 0 2 0 0 1 41 1 0 2 0 0 2 6 1 0 2 0 0 3 6 2 0 2 0 0 4 7 1 0 2 0 0 4 12 1 0 2 0 0 4 28 1 0 2 0 0 5 10 1 0 2 0 0 5 14 1 0 2 0 0 5 29 1 0 2 0 0 6 17 1 0 2 0 0 7 8 1 0 2 0 0 7 10 1 0 2 0 0 7 21 1 0 2 0 0 8 9 1 0 2 0 0 8 22 1 0 2 0 0 8 23 1 0 2 0 0 9 11 1 0 2 0 0 9 24 1 0 2 0 0 9 25 1 0 2 0 0 10 26 1 0 2 0 0 10 27 1 0 2 0 0 11 12 1 0 2 0 0 11 13 2 0 2 0 0 12 15 2 0 2 0 0 13 16 1 0 2 0 0 13 30 1 0 2 0 0 14 18 1 0 2 0 0 14 19 1 0 2 0 0 14 31 1 0 2 0 0 15 17 1 0 2 0 0 15 32 1 0 2 0 0 16 17 2 0 2 0 0 16 20 1 0 2 0 0 18 33 1 0 2 0 0 18 34 1 0 2 0 0 18 35 1 0 2 0 0 19 36 1 0 2 0 0 19 37 1 0 2 0 0 19 38 1 0 2 0 0 20 39 1 0 2 0 0 20 40 1 0 2 0 0 M END > OXAMNIQUINE > DISCONTINUED > 484 $$$$ edesign 26 25 0 0 0 0 0 0 0 0999 V2000 -0.0161 1.3381 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 -0.5939 -0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2926 -0.7753 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9927 -2.2755 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0879 -0.4233 1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3074 -2.6491 -1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4951 1.0507 1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 -4.1493 -1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2903 1.4026 2.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8762 -0.5150 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 -2.5207 0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9244 -2.8330 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9814 -1.0455 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4709 -0.6004 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9647 -2.4038 -2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6243 -2.0915 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6016 1.6729 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1121 1.2278 0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6498 -4.3945 -0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9392 -4.7068 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4807 -4.4154 -2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1838 0.7804 2.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6733 1.2255 3.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5804 2.4527 2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8146 1.8329 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 26 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 M END > VALPROIC ACID > 485 $$$$ edesign 34 35 0 0 0 0 0 0 0 0 0 -0.0965 1.4532 0.5251 O 0 0 0 0 0 0 0 0 0 1.2373 -0.4523 0.7249 O 0 0 0 0 0 0 0 0 0 0.7103 4.2255 0.5511 N 0 0 0 0 0 0 0 0 0 2.6447 5.2248 -0.2493 N 0 0 0 0 0 0 0 0 0 0.5262 6.2811 -0.5080 N 0 0 0 0 0 0 0 0 0 -0.1148 0.0342 0.7253 C 0 0 0 0 0 0 0 0 0 -0.7704 -0.2866 2.0696 C 0 0 0 0 0 0 0 0 0 -0.8970 -0.6346 -0.4061 C 0 0 0 0 0 0 0 0 0 -2.2118 0.2268 2.0689 C 0 0 0 0 0 0 0 0 0 -2.3383 -0.1209 -0.4024 C 0 0 0 0 0 0 0 0 0 -2.9933 -0.4494 0.9407 C 0 0 0 0 0 0 0 0 0 1.2849 1.8522 0.4155 C 0 0 0 0 0 0 0 0 0 2.0414 0.6900 1.1061 C 0 0 0 0 0 0 0 0 0 1.5274 3.1698 1.1544 C 0 0 0 0 0 0 0 0 0 1.2832 5.2255 -0.0576 C 0 0 0 0 0 0 0 0 0 -0.7689 -1.3652 2.2264 H 0 0 0 0 0 0 0 0 0 -0.2124 0.1980 2.8708 H 0 0 0 0 0 0 0 0 0 -0.4290 -0.3970 -1.3614 H 0 0 0 0 0 0 0 0 0 -0.8958 -1.7147 -0.2596 H 0 0 0 0 0 0 0 0 0 -2.6805 -0.0050 3.0253 H 0 0 0 0 0 0 0 0 0 -2.2131 1.3060 1.9157 H 0 0 0 0 0 0 0 0 0 -2.3396 0.9587 -0.5528 H 0 0 0 0 0 0 0 0 0 -2.8971 -0.6004 -1.2061 H 0 0 0 0 0 0 0 0 0 -2.9895 -1.5288 1.0924 H 0 0 0 0 0 0 0 0 0 -4.0210 -0.0861 0.9422 H 0 0 0 0 0 0 0 0 0 1.5798 1.9360 -0.6305 H 0 0 0 0 0 0 0 0 0 2.0491 0.8180 2.1885 H 0 0 0 0 0 0 0 0 0 3.0561 0.5998 0.7182 H 0 0 0 0 0 0 0 0 0 2.5811 3.4391 1.0807 H 0 0 0 0 0 0 0 0 0 1.2546 3.0537 2.2033 H 0 0 0 0 0 0 0 0 0 3.1614 4.4273 -0.0547 H 0 0 0 0 0 0 0 0 0 3.0884 6.0218 -0.5792 H 0 0 0 0 0 0 0 0 0 0.9526 7.0253 -0.9610 H 0 0 0 0 0 0 0 0 0 -0.4343 6.2816 -0.3728 H 0 0 0 0 0 0 0 0 0 1 6 1 0 2 0 0 1 12 1 0 2 0 0 2 6 1 0 2 0 0 2 13 1 0 2 0 0 3 14 1 0 2 0 0 3 15 2 0 2 0 0 4 15 1 0 2 0 0 4 31 1 0 2 0 0 4 32 1 0 2 0 0 5 15 1 0 2 0 0 5 33 1 0 2 0 0 5 34 1 0 2 0 0 6 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H 0 0 0 0 0 0 0 0 0 1.5780 5.3341 0.9035 H 0 0 0 0 0 0 0 0 0 0.1816 4.9460 1.9566 H 0 0 0 0 0 0 0 0 0 1.9748 3.8282 3.1078 H 0 0 0 0 0 0 0 0 0 2.7757 3.3536 1.5738 H 0 0 0 0 0 0 0 0 0 -2.8895 0.2530 2.5771 H 0 0 0 0 0 0 0 0 0 -1.5762 1.2358 3.2681 H 0 0 0 0 0 0 0 0 0 -3.4485 -1.1969 -7.2002 H 0 0 0 0 0 0 0 0 0 -7.1691 -0.1661 -5.0650 H 0 0 0 0 0 0 0 0 0 -1.8842 -0.8312 7.1480 H 0 0 0 0 0 0 0 0 0 -3.6223 -1.1501 6.9342 H 0 0 0 0 0 0 0 0 0 -2.4209 -2.2146 6.1649 H 0 0 0 0 0 0 0 0 0 14 1 1 0 2 0 0 2 11 1 0 2 0 0 2 21 1 0 2 0 0 3 13 1 0 2 0 0 3 21 1 0 2 0 0 17 4 1 0 2 0 0 4 60 1 0 2 0 0 5 22 2 0 2 0 0 6 31 1 0 2 0 0 6 35 1 0 2 0 0 7 34 2 0 2 0 0 8 35 2 0 2 0 0 9 10 1 0 2 0 0 9 11 1 0 2 0 0 9 16 1 0 2 0 0 9 20 1 0 2 0 0 10 12 1 0 2 0 0 10 15 1 0 2 0 0 10 37 1 0 2 0 0 11 13 1 0 2 0 0 11 22 1 0 2 0 0 12 14 1 0 2 0 0 12 19 1 0 2 0 0 12 38 1 0 2 0 0 13 15 1 0 2 0 0 13 39 1 0 2 0 0 14 17 1 0 2 0 0 14 18 1 0 2 0 0 15 40 1 0 2 0 0 15 41 1 0 2 0 0 16 17 1 0 2 0 0 16 42 1 0 2 0 0 16 43 1 0 2 0 0 17 44 1 0 2 0 0 18 24 1 0 2 0 0 18 27 1 0 2 0 0 18 28 1 0 2 0 0 19 23 1 0 2 0 0 19 45 1 0 2 0 0 19 46 1 0 2 0 0 20 47 1 0 2 0 0 20 48 1 0 2 0 0 20 49 1 0 2 0 0 21 25 1 0 2 0 0 21 26 1 0 2 0 0 22 31 1 0 2 0 0 23 24 1 0 2 0 0 23 50 1 0 2 0 0 23 51 1 0 2 0 0 24 32 2 0 2 0 0 25 29 1 0 2 0 0 25 52 1 0 2 0 0 25 53 1 0 2 0 0 26 30 1 0 2 0 0 26 54 1 0 2 0 0 26 55 1 0 2 0 0 27 56 1 0 2 0 0 27 57 1 0 2 0 0 27 58 1 0 2 0 0 28 33 2 0 2 0 0 28 59 1 0 2 0 0 29 30 1 0 2 0 0 29 61 1 0 2 0 0 29 62 1 0 2 0 0 30 63 1 0 2 0 0 30 64 1 0 2 0 0 31 65 1 0 2 0 0 31 66 1 0 2 0 0 32 34 1 0 2 0 0 32 67 1 0 2 0 0 33 34 1 0 2 0 0 33 68 1 0 2 0 0 35 36 1 0 2 0 0 36 69 1 0 2 0 0 36 70 1 0 2 0 0 36 71 1 0 2 0 0 M END > AMCINONIDE > 487 $$$$ edesign 36 38 0 0 0 0 0 0 0 0999 V2000 0.1947 1.3499 -0.2289 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0252 -0.0609 -0.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4209 2.0368 -0.4385 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9321 4.9511 0.1743 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2911 5.2082 -2.1351 O 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 -0.5756 1.2916 -3.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3227 4.4364 2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4324 1.1901 4.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8159 3.2222 4.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5125 3.3269 -3.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4690 5.5495 -3.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9936 3.9288 -3.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8218 3.5888 -4.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8789 2.4107 -7.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2367 2.8158 -7.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 4 12 2 0 0 0 0 5 16 1 0 0 0 0 5 32 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 7 31 1 0 0 0 0 8 19 1 0 0 0 0 8 22 2 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 23 2 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > PIROXICAM > 488 $$$$ edesign 62 66 0 0 0 0 0 0 0 0 0 -1.3951 -0.3667 -6.5686 F 0 0 0 0 0 0 0 0 0 -1.2820 1.4327 0.7644 O 0 0 0 0 0 0 0 0 0 0.9893 0.9902 0.4568 O 0 0 0 0 0 0 0 0 0 -4.2470 -2.0172 -1.5037 O 0 0 0 0 0 0 0 0 0 -0.7585 -1.7053 2.2607 O 0 0 0 0 0 0 0 0 0 -2.2389 -0.8581 4.2327 O 0 0 0 0 0 0 0 0 0 -6.0219 0.5045 -7.4761 O 0 0 0 0 0 0 0 0 0 -2.0643 -0.5276 -0.4242 C 0 0 0 0 0 0 0 0 0 -1.3872 0.0508 -1.6951 C 0 0 0 0 0 0 0 0 0 -2.0138 -0.6293 -2.8967 C 0 0 0 0 0 0 0 0 0 -1.1491 0.0026 0.6860 C 0 0 0 0 0 0 0 0 0 -3.4975 -0.2288 -2.9294 C 0 0 0 0 0 0 0 0 0 0.2756 -0.1933 0.0791 C 0 0 0 0 0 0 0 0 0 0.0950 -0.2160 -1.4569 C 0 0 0 0 0 0 0 0 0 -3.4892 -0.0031 -0.4058 C 0 0 0 0 0 0 0 0 0 -4.2071 -0.5943 -1.6291 C 0 0 0 0 0 0 0 0 0 -4.1816 -0.9421 -4.0992 C 0 0 0 0 0 0 0 0 0 -1.3270 -0.1593 -4.1804 C 0 0 0 0 0 0 0 0 0 -2.0409 -2.0572 -0.4518 C 0 0 0 0 0 0 0 0 0 -1.9393 -0.8793 -5.3861 C 0 0 0 0 0 0 0 0 0 0.0387 1.9689 0.8834 C 0 0 0 0 0 0 0 0 0 -1.3577 -0.6874 2.0094 C 0 0 0 0 0 0 0 0 0 -3.4377 -0.6426 -5.3672 C 0 0 0 0 0 0 0 0 0 -4.0898 -2.4482 -3.8462 C 0 0 0 0 0 0 0 0 0 -5.6293 -0.5917 -4.1538 C 0 0 0 0 0 0 0 0 0 -2.3141 -0.1072 3.0192 C 0 0 0 0 0 0 0 0 0 0.1635 3.2173 0.0077 C 0 0 0 0 0 0 0 0 0 0.3090 2.3411 2.3426 C 0 0 0 0 0 0 0 0 0 -4.0269 -0.1718 -6.4576 C 0 0 0 0 0 0 0 0 0 -6.2374 -0.1159 -5.2287 C 0 0 0 0 0 0 0 0 0 -5.4717 0.1039 -6.4673 C 0 0 0 0 0 0 0 0 0 -1.5618 1.1254 -1.7482 H 0 0 0 0 0 0 0 0 0 -1.9271 -1.7110 -2.7935 H 0 0 0 0 0 0 0 0 0 -3.5751 0.8464 -3.0902 H 0 0 0 0 0 0 0 0 0 0.7578 -1.0953 0.4560 H 0 0 0 0 0 0 0 0 0 0.3714 -1.1923 -1.8550 H 0 0 0 0 0 0 0 0 0 0.6981 0.5654 -1.9193 H 0 0 0 0 0 0 0 0 0 -3.9902 -0.3216 0.5084 H 0 0 0 0 0 0 0 0 0 -3.4849 1.0852 -0.4679 H 0 0 0 0 0 0 0 0 0 -5.2272 -0.2115 -1.6608 H 0 0 0 0 0 0 0 0 0 -1.4641 0.9163 -4.2922 H 0 0 0 0 0 0 0 0 0 -0.2621 -0.3849 -4.1256 H 0 0 0 0 0 0 0 0 0 -1.0227 -2.4081 -0.2835 H 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0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 -1.6759 -3.9658 2.1482 H 0 0 0 0 0 0 0 0 0 -3.4486 -4.0654 2.2747 H 0 0 0 0 0 0 0 0 0 -2.5071 -5.5037 1.8132 H 0 0 0 0 0 0 0 0 0 -4.0524 -4.3878 -1.3844 H 0 0 0 0 0 0 0 0 0 -3.8949 -5.7502 -0.2498 H 0 0 0 0 0 0 0 0 0 -4.8364 -4.3118 0.2118 H 0 0 0 0 0 0 0 0 0 -1.5834 -0.5511 -1.9244 H 0 0 0 0 0 0 0 0 0 2.0719 -0.1526 -0.0080 H 0 0 0 0 0 0 0 0 0 3.1387 4.6616 -0.0033 H 0 0 0 0 0 0 0 0 0 4.4178 0.5932 -0.0264 H 0 0 0 0 0 0 0 0 0 4.9499 2.9947 -0.0293 H 0 0 0 0 0 0 0 0 0 1.8288 5.5004 0.9041 H 0 0 0 0 0 0 0 0 0 1.8124 5.5099 -0.8758 H 0 0 0 0 0 0 0 0 0 -0.7170 6.3925 -0.6192 H 0 0 0 0 0 0 0 0 0 1.1106 7.5758 1.4953 H 0 0 0 0 0 0 0 0 0 -0.5058 8.2638 0.8524 H 0 0 0 0 0 0 0 0 0 1 8 1 0 2 0 0 1 11 1 0 2 0 0 6 2 1 0 2 0 0 2 33 1 0 2 0 0 3 12 1 0 2 0 0 3 17 1 0 2 0 0 4 5 1 0 2 0 0 4 7 1 0 2 0 0 4 24 1 0 2 0 0 6 5 1 0 2 0 0 5 20 1 0 2 0 0 5 21 1 0 2 0 0 6 8 1 0 2 0 0 6 22 1 0 2 0 0 7 9 1 0 2 0 0 7 10 1 0 2 0 0 7 23 1 0 2 0 0 8 25 1 0 2 0 0 8 26 1 0 2 0 0 9 27 1 0 2 0 0 9 28 1 0 2 0 0 9 29 1 0 2 0 0 10 30 1 0 2 0 0 10 31 1 0 2 0 0 10 32 1 0 2 0 0 11 12 1 0 2 0 0 11 13 2 0 2 0 0 12 14 2 0 2 0 0 13 15 1 0 2 0 0 13 34 1 0 2 0 0 14 16 1 0 2 0 0 14 35 1 0 2 0 0 15 16 2 0 2 0 0 15 36 1 0 2 0 0 16 37 1 0 2 0 0 17 18 1 0 2 0 0 17 38 1 0 2 0 0 17 39 1 0 2 0 0 18 19 2 0 2 0 0 18 40 1 0 2 0 0 19 41 1 0 2 0 0 19 42 1 0 2 0 0 M END > OXPRENOLOL > DISCONTINUED > 492 $$$$ edesign 23 23 0 0 0 0 0 0 0 0999 0.0433 1.2191 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0578 -0.1106 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3114 1.4270 0.0217 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3703 1.8582 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1179 2.0087 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4815 1.1028 0.1383 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2421 -0.6810 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 0.1039 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 1.7016 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8246 2.9966 0.0517 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4633 3.0674 -0.0547 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0186 3.3877 0.0581 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6465 -0.5025 -0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8583 0.9311 0.2530 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3686 -2.4122 -0.0337 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4073 0.1381 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6985 3.4175 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8183 3.9301 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 3.8126 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4506 0.0401 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7144 -1.4701 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7841 -0.0335 0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7322 1.3520 0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 7 2 0 0 0 0 3 5 1 0 0 0 0 3 8 2 0 0 0 0 4 6 1 0 0 0 0 4 11 2 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 15 1 0 0 0 0 7 8 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > AMILORIDE > 493 $$$$ edesign 33 34 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22 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > TRAZODONE > 495 $$$$ edesign 45 46 0 0 0 0 0 0 0 0999 V2000 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7092 4.1704 0.8649 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.2549 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3413 0.5723 5.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4278 -0.9498 4.1114 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1534 4.9363 3.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 1.8620 -1.3139 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9184 5.3224 4.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0404 6.8465 4.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9093 3.5840 2.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1804 3.2157 1.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 1.8752 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8393 7.2497 5.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3846 2.6125 3.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1384 1.2632 3.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 -1.1922 1.1916 -1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 2.7931 -1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8585 5.9576 -0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4803 3.1488 2.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1007 6.5707 0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 3.7675 3.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0341 5.4722 2.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6718 -0.1099 6.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 19 1 0 0 0 0 5 20 1 0 0 0 0 5 45 1 0 0 0 0 6 20 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 14 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > BUMETANIDE > 496 $$$$ edesign 34 35 0 0 0 0 0 0 0 0 0 -0.0162 1.3445 0.0094 O 0 0 0 0 0 0 0 0 0 1.0633 -0.5977 -0.0113 O 0 0 0 0 0 0 0 0 0 -2.5352 -0.2284 0.0250 N 0 0 0 0 0 0 0 0 0 -2.7071 -2.3843 0.0181 N 0 0 0 0 0 0 0 0 0 -2.8923 1.1924 0.0365 C 0 0 0 0 0 0 0 0 0 -3.7152 1.5134 -1.1845 C 0 0 0 0 0 0 0 0 0 -3.7043 1.5040 1.2952 C 0 0 0 0 0 0 0 0 0 -1.2573 -0.7542 0.0100 C 0 0 0 0 0 0 0 0 0 -3.3889 -1.2673 0.0330 C 0 0 0 0 0 0 0 0 0 -3.2660 2.4531 -2.0933 C 0 0 0 0 0 0 0 0 0 -4.9167 0.8640 -1.3985 C 0 0 0 0 0 0 0 0 0 -1.4021 -2.1141 0.0036 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -4.0209 2.7476 -3.2133 C 0 0 0 0 0 0 0 0 0 -5.6716 1.1584 -2.5184 C 0 0 0 0 0 0 0 0 0 -5.2249 2.1020 -3.4246 C 0 0 0 0 0 0 0 0 0 1.2312 2.0876 0.0015 C 0 0 0 0 0 0 0 0 0 0.9313 3.5878 0.0124 C 0 0 0 0 0 0 0 0 0 -1.9842 1.7953 0.0314 H 0 0 0 0 0 0 0 0 0 -3.1090 1.2719 2.1783 H 0 0 0 0 0 0 0 0 0 -3.9700 2.5611 1.3038 H 0 0 0 0 0 0 0 0 0 -4.6124 0.9011 1.3003 H 0 0 0 0 0 0 0 0 0 -4.4662 -1.1919 0.0495 H 0 0 0 0 0 0 0 0 0 -2.3254 2.9575 -1.9282 H 0 0 0 0 0 0 0 0 0 -5.2654 0.1264 -0.6909 H 0 0 0 0 0 0 0 0 0 -0.6020 -2.8393 -0.0101 H 0 0 0 0 0 0 0 0 0 -3.6703 3.4822 -3.9230 H 0 0 0 0 0 0 0 0 0 -6.6100 0.6508 -2.6858 H 0 0 0 0 0 0 0 0 0 -5.8148 2.3323 -4.2994 H 0 0 0 0 0 0 0 0 0 1.8148 1.8273 0.8846 H 0 0 0 0 0 0 0 0 0 1.7978 1.8368 -0.8953 H 0 0 0 0 0 0 0 0 0 0.3477 3.8481 -0.8706 H 0 0 0 0 0 0 0 0 0 0.3647 3.8386 0.9092 H 0 0 0 0 0 0 0 0 0 1.8677 4.1456 0.0065 H 0 0 0 0 0 0 0 0 0 1 13 1 0 2 0 0 1 17 1 0 2 0 0 2 13 2 0 2 0 0 3 5 1 0 2 0 0 3 8 1 0 2 0 0 3 9 1 0 2 0 0 4 9 2 0 2 0 0 4 12 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 19 1 0 2 0 0 6 10 2 0 2 0 0 6 11 1 0 2 0 0 7 20 1 0 2 0 0 7 21 1 0 2 0 0 7 22 1 0 2 0 0 8 12 2 0 2 0 0 8 13 1 0 2 0 0 9 23 1 0 2 0 0 10 14 1 0 2 0 0 10 24 1 0 2 0 0 11 15 2 0 2 0 0 11 25 1 0 2 0 0 12 26 1 0 2 0 0 14 16 2 0 2 0 0 14 27 1 0 2 0 0 15 16 1 0 2 0 0 15 28 1 0 2 0 0 16 29 1 0 2 0 0 17 18 1 0 2 0 0 17 30 1 0 2 0 0 17 31 1 0 2 0 0 18 32 1 0 2 0 0 18 33 1 0 2 0 0 18 34 1 0 2 0 0 M END > ETOMIDATE > 497 $$$$ edesign 54 54 0 0 0 0 0 0 0 0 0 0.3417 1.3306 0.1119 O 0 0 0 0 0 0 0 0 0 0.3540 4.0849 0.0652 O 0 0 0 0 0 0 0 0 0 5.9684 1.9283 -1.6612 O 0 0 0 0 0 0 0 0 0 1.2974 -0.6063 -0.3562 O 0 0 0 0 0 0 0 0 0 1.3255 5.9956 -0.4726 O 0 0 0 0 0 0 0 0 0 7.1442 0.3615 0.4028 N 0 0 0 0 0 0 0 0 0 -0.9565 -0.7599 0.3136 C 0 0 0 0 0 0 0 0 0 -0.9241 6.1931 0.1997 C 0 0 0 0 0 0 0 0 0 3.8660 1.9903 -0.5101 C 0 0 0 0 0 0 0 0 0 5.1493 1.2292 -0.7218 C 0 0 0 0 0 0 0 0 0 -0.7243 -2.2578 0.1053 C 0 0 0 0 0 0 0 0 0 -2.0769 -0.2838 -0.6132 C 0 0 0 0 0 0 0 0 0 -1.3543 -0.5029 1.7684 C 0 0 0 0 0 0 0 0 0 0.3102 -0.0066 -0.0015 C 0 0 0 0 0 0 0 0 0 -0.6790 7.6807 -0.0607 C 0 0 0 0 0 0 0 0 0 -1.3184 5.9898 1.6640 C 0 0 0 0 0 0 0 0 0 -2.0525 5.6960 -0.7060 C 0 0 0 0 0 0 0 0 0 0.3343 5.4177 -0.0939 C 0 0 0 0 0 0 0 0 0 1.5046 2.0035 -0.0972 C 0 0 0 0 0 0 0 0 0 1.5109 3.3950 -0.1208 C 0 0 0 0 0 0 0 0 0 2.6858 1.3049 -0.2925 C 0 0 0 0 0 0 0 0 0 5.8932 1.1035 0.6092 C 0 0 0 0 0 0 0 0 0 3.8731 3.3730 -0.5284 C 0 0 0 0 0 0 0 0 0 2.6991 4.0760 -0.3344 C 0 0 0 0 0 0 0 0 0 7.8057 0.2770 1.7117 C 0 0 0 0 0 0 0 0 0 4.9227 0.2349 -1.1067 H 0 0 0 0 0 0 0 0 0 -0.4409 -2.4409 -0.9311 H 0 0 0 0 0 0 0 0 0 0.0739 -2.5969 0.7656 H 0 0 0 0 0 0 0 0 0 -1.6404 -2.8026 0.3332 H 0 0 0 0 0 0 0 0 0 -2.9930 -0.8286 -0.3854 H 0 0 0 0 0 0 0 0 0 -2.2423 0.7833 -0.4649 H 0 0 0 0 0 0 0 0 0 -1.7935 -0.4669 -1.6497 H 0 0 0 0 0 0 0 0 0 -0.5561 -0.8420 2.4287 H 0 0 0 0 0 0 0 0 0 -1.5197 0.5643 1.9168 H 0 0 0 0 0 0 0 0 0 -2.2704 -1.0477 1.9963 H 0 0 0 0 0 0 0 0 0 0.1250 8.0349 0.5846 H 0 0 0 0 0 0 0 0 0 -0.3980 7.8255 -1.1038 H 0 0 0 0 0 0 0 0 0 -1.5891 8.2415 0.1517 H 0 0 0 0 0 0 0 0 0 -2.2286 6.5507 1.8764 H 0 0 0 0 0 0 0 0 0 -1.4930 4.9300 1.8495 H 0 0 0 0 0 0 0 0 0 -0.5145 6.3440 2.3093 H 0 0 0 0 0 0 0 0 0 -1.7716 5.8408 -1.7492 H 0 0 0 0 0 0 0 0 0 -2.2272 4.6362 -0.5206 H 0 0 0 0 0 0 0 0 0 -2.9627 6.2568 -0.4937 H 0 0 0 0 0 0 0 0 0 2.6838 0.2251 -0.2750 H 0 0 0 0 0 0 0 0 0 5.2685 0.5702 1.3257 H 0 0 0 0 0 0 0 0 0 6.1198 2.0978 0.9941 H 0 0 0 0 0 0 0 0 0 4.7982 3.9049 -0.6947 H 0 0 0 0 0 0 0 0 0 2.7068 5.1558 -0.3532 H 0 0 0 0 0 0 0 0 0 6.8844 -0.5796 0.1479 H 0 0 0 0 0 0 0 0 0 6.1451 2.8006 -1.2830 H 0 0 0 0 0 0 0 0 0 7.1562 -0.2457 2.4140 H 0 0 0 0 0 0 0 0 0 8.7441 -0.2681 1.6100 H 0 0 0 0 0 0 0 0 0 8.0076 1.2819 2.0824 H 0 0 0 0 0 0 0 0 0 1 14 1 0 2 0 0 1 19 1 0 2 0 0 2 18 1 0 2 0 0 2 20 1 0 2 0 0 10 3 1 0 2 0 0 3 51 1 0 2 0 0 4 14 2 0 2 0 0 5 18 2 0 2 0 0 6 22 1 0 2 0 0 6 25 1 0 2 0 0 6 50 1 0 2 0 0 7 11 1 0 2 0 0 7 12 1 0 2 0 0 7 13 1 0 2 0 0 7 14 1 0 2 0 0 8 15 1 0 2 0 0 8 16 1 0 2 0 0 8 17 1 0 2 0 0 8 18 1 0 2 0 0 9 10 1 0 2 0 0 9 21 2 0 2 0 0 9 23 1 0 2 0 0 10 22 1 0 2 0 0 10 26 1 0 2 0 0 11 27 1 0 2 0 0 11 28 1 0 2 0 0 11 29 1 0 2 0 0 12 30 1 0 2 0 0 12 31 1 0 2 0 0 12 32 1 0 2 0 0 13 33 1 0 2 0 0 13 34 1 0 2 0 0 13 35 1 0 2 0 0 15 36 1 0 2 0 0 15 37 1 0 2 0 0 15 38 1 0 2 0 0 16 39 1 0 2 0 0 16 40 1 0 2 0 0 16 41 1 0 2 0 0 17 42 1 0 2 0 0 17 43 1 0 2 0 0 17 44 1 0 2 0 0 19 20 2 0 2 0 0 19 21 1 0 2 0 0 20 24 1 0 2 0 0 21 45 1 0 2 0 0 22 46 1 0 2 0 0 22 47 1 0 2 0 0 23 24 2 0 2 0 0 23 48 1 0 2 0 0 24 49 1 0 2 0 0 25 52 1 0 2 0 0 25 53 1 0 2 0 0 25 54 1 0 2 0 0 M END > DIPIVEFRIN > 498 $$$$ edesign 41 41 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -2.0889 -0.1578 -1.2000 O 0 0 0 0 0 0 0 0 0 5.1015 3.0279 2.3134 O 0 0 0 0 0 0 0 0 0 -2.7914 -2.5675 0.1407 N 0 0 0 0 0 0 0 0 0 7.1096 3.6696 1.6222 N 0 0 0 0 0 0 0 0 0 -1.4133 -2.0590 0.1302 C 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 -2.7012 -4.0293 0.2546 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -2.5741 -4.4191 1.7286 C 0 0 0 0 0 0 0 0 0 -3.9619 -4.6655 -0.3343 C 0 0 0 0 0 0 0 0 0 1.2782 1.8352 -0.0003 C 0 0 0 0 0 0 0 0 0 3.9153 2.6708 -0.0200 C 0 0 0 0 0 0 0 0 0 1.5779 3.1898 0.0041 C 0 0 0 0 0 0 0 0 0 2.3032 0.9004 -0.0093 C 0 0 0 0 0 0 0 0 0 2.8956 3.6045 -0.0058 C 0 0 0 0 0 0 0 0 0 3.6193 1.3202 -0.0191 C 0 0 0 0 0 0 0 0 0 5.3519 3.1260 -0.0312 C 0 0 0 0 0 0 0 0 0 5.8441 3.2706 1.3858 C 0 0 0 0 0 0 0 0 0 -0.9132 -2.3457 1.0553 H 0 0 0 0 0 0 0 0 0 -0.8764 -2.4817 -0.7190 H 0 0 0 0 0 0 0 0 0 -1.9701 -0.1109 0.8621 H 0 0 0 0 0 0 0 0 0 -1.8267 -4.3830 -0.2915 H 0 0 0 0 0 0 0 0 0 -3.2164 -2.2359 0.9936 H 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 -2.5071 -5.5037 1.8132 H 0 0 0 0 0 0 0 0 0 -1.6759 -3.9658 2.1482 H 0 0 0 0 0 0 0 0 0 -3.4486 -4.0654 2.2747 H 0 0 0 0 0 0 0 0 0 -4.0524 -4.3878 -1.3844 H 0 0 0 0 0 0 0 0 0 -3.8949 -5.7502 -0.2498 H 0 0 0 0 0 0 0 0 0 -4.8364 -4.3118 0.2118 H 0 0 0 0 0 0 0 0 0 -1.5834 -0.5511 -1.9244 H 0 0 0 0 0 0 0 0 0 0.7818 3.9195 0.0149 H 0 0 0 0 0 0 0 0 0 2.0725 -0.1547 -0.0083 H 0 0 0 0 0 0 0 0 0 3.1295 4.6588 -0.0065 H 0 0 0 0 0 0 0 0 0 4.4175 0.5928 -0.0307 H 0 0 0 0 0 0 0 0 0 5.9622 2.3899 -0.5545 H 0 0 0 0 0 0 0 0 0 5.4247 4.0867 -0.5409 H 0 0 0 0 0 0 0 0 0 7.4264 3.7626 2.5343 H 0 0 0 0 0 0 0 0 0 7.7035 3.8636 0.8803 H 0 0 0 0 0 0 0 0 0 1 9 1 0 2 0 0 1 12 1 0 2 0 0 7 2 1 0 2 0 0 2 33 1 0 2 0 0 3 19 2 0 2 0 0 4 6 1 0 2 0 0 4 8 1 0 2 0 0 4 24 1 0 2 0 0 5 19 1 0 2 0 0 5 40 1 0 2 0 0 5 41 1 0 2 0 0 6 7 1 0 2 0 0 6 20 1 0 2 0 0 6 21 1 0 2 0 0 7 9 1 0 2 0 0 7 22 1 0 2 0 0 8 10 1 0 2 0 0 8 11 1 0 2 0 0 8 23 1 0 2 0 0 9 25 1 0 2 0 0 9 26 1 0 2 0 0 10 27 1 0 2 0 0 10 28 1 0 2 0 0 10 29 1 0 2 0 0 11 30 1 0 2 0 0 11 31 1 0 2 0 0 11 32 1 0 2 0 0 12 14 2 0 2 0 0 12 15 1 0 2 0 0 13 16 2 0 2 0 0 13 17 1 0 2 0 0 13 18 1 0 2 0 0 14 16 1 0 2 0 0 14 34 1 0 2 0 0 15 17 2 0 2 0 0 15 35 1 0 2 0 0 16 36 1 0 2 0 0 17 37 1 0 2 0 0 18 19 1 0 2 0 0 18 38 1 0 2 0 0 18 39 1 0 2 0 0 M END > ATENOLOL > 499 $$$$ edesign 30 30 0 0 0 0 0 0 0 0 0 -1.8012 1.5226 -1.1889 O 0 0 0 0 0 0 0 0 0 -0.0692 1.2612 0.1727 N 0 0 0 0 0 0 0 0 0 -2.0359 4.1565 -0.9226 N 0 0 0 0 0 0 0 0 0 -0.1426 -0.1324 0.0710 C 0 0 0 0 0 0 0 0 0 -1.2999 -0.7980 0.4532 C 0 0 0 0 0 0 0 0 0 0.9397 -0.8524 -0.4177 C 0 0 0 0 0 0 0 0 0 -0.7726 3.5337 -0.5052 C 0 0 0 0 0 0 0 0 0 -0.9189 2.0340 -0.5324 C 0 0 0 0 0 0 0 0 0 -1.3692 -2.1736 0.3517 C 0 0 0 0 0 0 0 0 0 0.8641 -2.2279 -0.5168 C 0 0 0 0 0 0 0 0 0 -2.4788 -0.0201 0.9787 C 0 0 0 0 0 0 0 0 0 2.1951 -0.1336 -0.8399 C 0 0 0 0 0 0 0 0 0 -0.2877 -2.8882 -0.1300 C 0 0 0 0 0 0 0 0 0 0.3442 3.9546 -1.4625 C 0 0 0 0 0 0 0 0 0 -0.5252 3.8563 0.5061 H 0 0 0 0 0 0 0 0 0 0.5906 1.6710 0.7538 H 0 0 0 0 0 0 0 0 0 -2.2689 -2.6919 0.6491 H 0 0 0 0 0 0 0 0 0 1.7053 -2.7884 -0.8971 H 0 0 0 0 0 0 0 0 0 -3.1860 0.1592 0.1689 H 0 0 0 0 0 0 0 0 0 -2.9678 -0.5907 1.7683 H 0 0 0 0 0 0 0 0 0 -2.1354 0.9337 1.3791 H 0 0 0 0 0 0 0 0 0 2.8257 0.0391 0.0322 H 0 0 0 0 0 0 0 0 0 2.7360 -0.7422 -1.5646 H 0 0 0 0 0 0 0 0 0 1.9317 0.8222 -1.2928 H 0 0 0 0 0 0 0 0 0 -0.3444 -3.9638 -0.2085 H 0 0 0 0 0 0 0 0 0 0.4500 5.0393 -1.4428 H 0 0 0 0 0 0 0 0 0 1.2816 3.4925 -1.1528 H 0 0 0 0 0 0 0 0 0 0.0968 3.6320 -2.4738 H 0 0 0 0 0 0 0 0 0 -2.2241 3.8311 -1.8590 H 0 0 0 0 0 0 0 0 0 -2.7578 3.7722 -0.3316 H 0 0 0 0 0 0 0 0 0 1 8 2 0 2 0 0 2 4 1 0 2 0 0 2 8 1 0 2 0 0 2 16 1 0 2 0 0 7 3 1 0 2 0 0 3 29 1 0 2 0 0 3 30 1 0 2 0 0 4 5 2 0 2 0 0 4 6 1 0 2 0 0 5 9 1 0 2 0 0 5 11 1 0 2 0 0 6 10 2 0 2 0 0 6 12 1 0 2 0 0 7 8 1 0 2 0 0 7 14 1 0 2 0 0 7 15 1 0 2 0 0 9 13 2 0 2 0 0 9 17 1 0 2 0 0 10 13 1 0 2 0 0 10 18 1 0 2 0 0 11 19 1 0 2 0 0 11 20 1 0 2 0 0 11 21 1 0 2 0 0 12 22 1 0 2 0 0 12 23 1 0 2 0 0 12 24 1 0 2 0 0 13 25 1 0 2 0 0 14 26 1 0 2 0 0 14 27 1 0 2 0 0 14 28 1 0 2 0 0 M END > TOCAINIDE > DISCONTINUED > 500 $$$$ edesign 35 38 0 0 0 0 0 0 0 0999 V2000 0.0243 -4.5164 0.2099 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 1.3879 0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6350 0.9850 -1.3522 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6357 3.4280 0.0724 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6520 3.4328 0.0909 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0033 -0.0069 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9598 -0.7266 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 2.2015 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9563 -0.0860 -1.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 1.7371 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1029 2.2061 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9589 -0.6849 0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9603 -2.1270 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2146 -0.7536 -2.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9566 -2.0627 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0104 -2.7828 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5486 1.7810 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2348 -1.5588 -3.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4363 -0.5747 -3.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4811 -2.1776 -4.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 -1.1987 -4.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6969 -2.0005 -5.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7392 1.0933 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1662 2.5983 -0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7133 -0.1278 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7116 -2.6951 -1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7090 -2.5807 1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8942 1.6390 1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1498 2.5514 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6475 0.8451 -0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2854 -1.6981 -2.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1972 0.0513 -3.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7233 -2.8016 -5.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6165 -1.0609 -5.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8851 -2.4868 -6.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 5 11 2 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 9 14 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 12 25 1 0 0 0 0 13 16 2 0 0 0 0 13 26 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 19 21 2 0 0 0 0 19 32 1 0 0 0 0 20 22 2 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > ALPRAZOLAM > 501 $$$$ edesign 38 39 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -2.0656 -0.1709 1.2420 O 0 0 0 0 0 0 0 0 0 -2.7933 -2.5555 -0.2311 N 0 0 0 0 0 0 0 0 0 2.9236 4.9960 0.0013 N 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 -1.4157 -2.0577 -0.1212 C 0 0 0 0 0 0 0 0 0 -2.7055 -4.0166 -0.3563 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.5846 3.2017 0.0041 C 0 0 0 0 0 0 0 0 0 1.2780 1.8352 -0.0003 C 0 0 0 0 0 0 0 0 0 -4.0075 -4.6500 0.1381 C 0 0 0 0 0 0 0 0 0 -2.4813 -4.3902 -1.8229 C 0 0 0 0 0 0 0 0 0 2.9264 3.6191 -0.0060 C 0 0 0 0 0 0 0 0 0 0.7788 4.4250 0.0180 C 0 0 0 0 0 0 0 0 0 2.3012 0.9074 -0.0146 C 0 0 0 0 0 0 0 0 0 3.9403 2.6650 -0.0203 C 0 0 0 0 0 0 0 0 0 1.6349 5.4586 0.0156 C 0 0 0 0 0 0 0 0 0 3.6249 1.3244 -0.0250 C 0 0 0 0 0 0 0 0 0 -1.9862 -0.1019 -0.8214 H 0 0 0 0 0 0 0 0 0 -0.9406 -2.4942 0.7573 H 0 0 0 0 0 0 0 0 0 -0.8559 -2.3374 -1.0137 H 0 0 0 0 0 0 0 0 0 -1.8724 -4.3831 0.2435 H 0 0 0 0 0 0 0 0 0 -3.2413 -2.3667 0.6530 H 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 -4.8405 -4.2834 -0.4617 H 0 0 0 0 0 0 0 0 0 -3.9423 -5.7341 0.0452 H 0 0 0 0 0 0 0 0 0 -4.1672 -4.3838 1.1830 H 0 0 0 0 0 0 0 0 0 -3.3143 -4.0236 -2.4227 H 0 0 0 0 0 0 0 0 0 -1.5537 -3.9390 -2.1751 H 0 0 0 0 0 0 0 0 0 -2.4161 -5.4743 -1.9158 H 0 0 0 0 0 0 0 0 0 -0.2995 4.4839 0.0277 H 0 0 0 0 0 0 0 0 0 2.0701 -0.1476 -0.0180 H 0 0 0 0 0 0 0 0 0 -1.5464 -0.5720 1.9524 H 0 0 0 0 0 0 0 0 0 3.7164 5.5549 0.0006 H 0 0 0 0 0 0 0 0 0 4.9744 2.9763 -0.0286 H 0 0 0 0 0 0 0 0 0 1.3498 6.5002 0.0243 H 0 0 0 0 0 0 0 0 0 4.4163 0.5896 -0.0365 H 0 0 0 0 0 0 0 0 0 1 8 1 0 2 0 0 1 10 1 0 2 0 0 5 2 1 0 2 0 0 2 34 1 0 2 0 0 3 6 1 0 2 0 0 3 7 1 0 2 0 0 3 23 1 0 2 0 0 4 13 1 0 2 0 0 4 17 1 0 2 0 0 4 35 1 0 2 0 0 5 6 1 0 2 0 0 5 8 1 0 2 0 0 5 19 1 0 2 0 0 6 20 1 0 2 0 0 6 21 1 0 2 0 0 7 11 1 0 2 0 0 7 12 1 0 2 0 0 7 22 1 0 2 0 0 8 24 1 0 2 0 0 8 25 1 0 2 0 0 9 10 1 0 2 0 0 9 13 2 0 2 0 0 9 14 1 0 2 0 0 10 15 2 0 2 0 0 11 26 1 0 2 0 0 11 27 1 0 2 0 0 11 28 1 0 2 0 0 12 29 1 0 2 0 0 12 30 1 0 2 0 0 12 31 1 0 2 0 0 13 16 1 0 2 0 0 14 17 2 0 2 0 0 14 32 1 0 2 0 0 15 18 1 0 2 0 0 15 33 1 0 2 0 0 16 18 2 0 2 0 0 16 36 1 0 2 0 0 17 37 1 0 2 0 0 18 38 1 0 2 0 0 M END > PINDOLOL > 502 $$$$ edesign 31 32 0 0 0 0 0 0 0 0 0 -5.0798 -2.2248 0.2733 F 0 0 0 0 0 0 0 0 0 -3.3174 -3.6062 0.7258 F 0 0 0 0 0 0 0 0 0 -4.4254 -3.7826 -1.2643 F 0 0 0 0 0 0 0 0 0 -0.0174 1.4332 0.0099 O 0 0 0 0 0 0 0 0 0 3.4424 0.7862 -0.7056 O 0 0 0 0 0 0 0 0 0 0.8301 4.1958 0.4107 O 0 0 0 0 0 0 0 0 0 -0.5869 0.7334 -2.5052 O 0 0 0 0 0 0 0 0 0 -4.1873 -1.8384 -2.8687 O 0 0 0 0 0 0 0 0 0 -1.1397 -0.5136 -0.7615 N 0 0 0 0 0 0 0 0 0 -2.3902 -0.5297 -2.7413 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 2.0444 0.8904 -0.9828 C 0 0 0 0 0 0 0 0 0 1.3184 -0.4407 -0.6698 C 0 0 0 0 0 0 0 0 0 1.3576 1.8735 -0.0008 C 0 0 0 0 0 0 0 0 0 1.4593 3.3100 -0.5175 C 0 0 0 0 0 0 0 0 0 -1.9866 -1.4230 -0.1887 C 0 0 0 0 0 0 0 0 0 -1.3489 -0.0787 -2.0174 C 0 0 0 0 0 0 0 0 0 -3.0391 -1.8921 -0.8923 C 0 0 0 0 0 0 0 0 0 -3.2446 -1.4303 -2.2147 C 0 0 0 0 0 0 0 0 0 -3.9823 -2.8944 -0.2784 C 0 0 0 0 0 0 0 0 0 -0.0379 -0.3809 1.0240 H 0 0 0 0 0 0 0 0 0 1.8760 1.1914 -2.0168 H 0 0 0 0 0 0 0 0 0 1.9124 -1.0477 0.0135 H 0 0 0 0 0 0 0 0 0 1.1139 -0.9891 -1.5893 H 0 0 0 0 0 0 0 0 0 1.7950 1.7905 0.9941 H 0 0 0 0 0 0 0 0 0 0.9622 3.3843 -1.4847 H 0 0 0 0 0 0 0 0 0 2.5088 3.5835 -0.6265 H 0 0 0 0 0 0 0 0 0 -1.8137 -1.7641 0.8213 H 0 0 0 0 0 0 0 0 0 3.7914 0.0950 -1.2849 H 0 0 0 0 0 0 0 0 0 -2.5265 -0.2058 -3.6453 H 0 0 0 0 0 0 0 0 0 0.9164 5.0880 0.0481 H 0 0 0 0 0 0 0 0 0 1 20 1 0 2 0 0 2 20 1 0 2 0 0 3 20 1 0 2 0 0 4 11 1 0 2 0 0 4 14 1 0 2 0 0 12 5 1 0 2 0 0 5 29 1 0 2 0 0 6 15 1 0 2 0 0 6 31 1 0 2 0 0 7 17 2 0 2 0 0 8 19 2 0 2 0 0 11 9 1 0 2 0 0 9 16 1 0 2 0 0 9 17 1 0 2 0 0 10 17 1 0 2 0 0 10 19 1 0 2 0 0 10 30 1 0 2 0 0 11 13 1 0 2 0 0 11 21 1 0 2 0 0 12 13 1 0 2 0 0 12 14 1 0 2 0 0 12 22 1 0 2 0 0 13 23 1 0 2 0 0 13 24 1 0 2 0 0 14 15 1 0 2 0 0 14 25 1 0 2 0 0 15 26 1 0 2 0 0 15 27 1 0 2 0 0 16 18 2 0 2 0 0 16 28 1 0 2 0 0 18 19 1 0 2 0 0 18 20 1 0 2 0 0 M END > TRIFLURIDINE > 503 $$$$ edesign 29 29 0 0 0 0 0 0 0 0 0 -0.0225 1.8097 0.0120 S 0 0 0 0 0 0 0 0 0 -0.3556 -2.6253 0.1955 O 0 0 0 0 0 0 0 0 0 -2.0481 -6.1844 -1.0295 O 0 0 0 0 0 0 0 0 0 -1.5335 -4.1714 -1.7822 O 0 0 0 0 0 0 0 0 0 -2.5716 -2.7250 0.1573 N 0 0 0 0 0 0 0 0 0 -2.6971 -4.1858 0.2667 C 0 0 0 0 0 0 0 0 0 -4.2044 -4.5153 0.2949 C 0 0 0 0 0 0 0 0 0 -4.8426 -3.1831 0.7697 C 0 0 0 0 0 0 0 0 0 -3.9223 -2.1382 0.0908 C 0 0 0 0 0 0 0 0 0 -1.4136 -2.0361 0.1285 C 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 -2.0502 -4.8463 -0.9235 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -2.1352 -0.1312 -1.2857 C 0 0 0 0 0 0 0 0 0 -2.2249 -4.5305 1.1866 H 0 0 0 0 0 0 0 0 0 -4.5601 -4.7799 -0.7009 H 0 0 0 0 0 0 0 0 0 -4.4108 -5.3164 1.0047 H 0 0 0 0 0 0 0 0 0 -5.8681 -3.0918 0.4118 H 0 0 0 0 0 0 0 0 0 -4.7999 -3.0946 1.8553 H 0 0 0 0 0 0 0 0 0 -3.9533 -1.1946 0.6357 H 0 0 0 0 0 0 0 0 0 -4.2200 -1.9879 -0.9469 H 0 0 0 0 0 0 0 0 0 -1.9701 -0.1109 0.8621 H 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 -1.5984 -0.5539 -2.1349 H 0 0 0 0 0 0 0 0 0 -3.1578 -0.5085 -1.2779 H 0 0 0 0 0 0 0 0 0 -2.1495 0.9555 -1.3693 H 0 0 0 0 0 0 0 0 0 -1.6331 -6.6082 -1.7932 H 0 0 0 0 0 0 0 0 0 1.2987 2.0613 0.0007 H 0 0 0 0 0 0 0 0 0 1 13 1 0 2 0 0 1 29 1 0 2 0 0 2 10 2 0 2 0 0 3 12 1 0 2 0 0 3 28 1 0 2 0 0 4 12 2 0 2 0 0 5 6 1 0 2 0 0 5 9 1 0 2 0 0 5 10 1 0 2 0 0 6 7 1 0 2 0 0 6 12 1 0 2 0 0 6 15 1 0 2 0 0 7 8 1 0 2 0 0 7 16 1 0 2 0 0 7 17 1 0 2 0 0 8 9 1 0 2 0 0 8 18 1 0 2 0 0 8 19 1 0 2 0 0 9 20 1 0 2 0 0 9 21 1 0 2 0 0 10 11 1 0 2 0 0 11 13 1 0 2 0 0 11 14 1 0 2 0 0 11 22 1 0 2 0 0 13 23 1 0 2 0 0 13 24 1 0 2 0 0 14 25 1 0 2 0 0 14 26 1 0 2 0 0 14 27 1 0 2 0 0 M END > CAPTOPRIL > 504 $$$$ edesign 71 72 0 0 0 0 0 0 0 0999 0.0127 1.5069 -0.0236 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1139 0.0423 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3644 2.0714 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4075 2.5070 0.2342 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 -0.8066 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9339 -2.1532 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3151 6.2414 8.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2957 -2.6486 -0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6623 6.5156 9.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5241 -0.4505 -1.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8245 6.1664 7.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4303 -1.7928 -1.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5072 6.7125 8.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7285 2.2405 -1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 6.3582 6.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7215 4.7550 3.2807 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0113 6.6363 6.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6482 -2.9894 0.9402 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2433 4.8348 4.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4807 6.0530 9.9848 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 6.2762 5.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 1.6736 1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3889 -3.9689 -1.3058 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1486 6.5898 10.4105 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8564 3.1606 1.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6229 3.3273 2.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7536 5.3220 2.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0282 1.9755 -2.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1712 1.7362 -1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1743 -2.1936 2.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1816 5.8004 9.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5435 6.8801 10.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3569 -4.1623 -2.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3348 -0.4197 1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0941 0.2149 -2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7783 5.9585 7.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9227 -2.1737 -2.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5533 6.9251 8.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7276 3.3112 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6709 6.7899 5.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2872 4.5214 4.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6611 4.1807 5.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7209 6.9304 4.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0948 6.5897 5.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7546 1.2556 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 1.1510 2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1445 3.5786 1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3845 3.6832 0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0948 2.8047 3.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6238 2.9093 2.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8643 6.3860 2.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4603 5.1850 1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7019 4.8157 2.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5030 2.5665 -3.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0224 2.2547 -2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1052 0.9166 -2.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6437 1.8460 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7229 2.3182 -1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1747 0.6853 -1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8134 -1.4127 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3531 -1.7371 2.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7576 -2.8241 2.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2159 4.9109 8.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1368 6.6553 8.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5253 5.6422 10.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6778 7.8276 9.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0376 6.0847 9.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9792 6.9494 11.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3955 -3.8765 -2.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0669 -3.5462 -3.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3110 -5.2116 -2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 1 22 1 0 0 0 0 2 5 1 0 0 0 0 2 10 2 0 0 0 0 3 4 3 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 18 1 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 7 9 2 0 0 0 0 8 12 2 0 0 0 0 8 23 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 11 15 2 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 2 0 0 0 0 13 38 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 39 1 0 0 0 0 15 21 1 0 0 0 0 15 17 1 0 0 0 0 16 26 1 0 0 0 0 16 19 1 0 0 0 0 16 27 1 0 0 0 0 17 40 1 0 0 0 0 18 30 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 31 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 33 1 0 0 0 0 24 32 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 M END > VERAPAMIL > 505 $$$$ edesign 75 81 0 0 0 0 0 0 0 0 0 2.1688 -0.5546 0.8826 O 0 0 0 0 0 0 0 0 0 -0.4572 -0.7664 -0.3889 O 0 0 0 0 0 0 0 0 0 -1.6746 -1.6808 -2.1402 O 0 0 0 0 0 0 0 0 0 4.2233 1.6248 1.3080 O 0 0 0 0 0 0 0 0 0 3.7618 -5.2144 -0.8437 N 0 0 0 0 0 0 0 0 0 2.5987 -3.1494 -1.3737 C 0 0 0 0 0 0 0 0 0 2.6966 -2.7068 0.0950 C 0 0 0 0 0 0 0 0 0 0.6460 -1.6109 -0.7234 C 0 0 0 0 0 0 0 0 0 1.5408 -1.7948 0.5060 C 0 0 0 0 0 0 0 0 0 0.1247 -2.9773 -1.1801 C 0 0 0 0 0 0 0 0 0 1.2877 -3.8934 -1.5795 C 0 0 0 0 0 0 0 0 0 3.8308 -3.9935 -1.6743 C 0 0 0 0 0 0 0 0 0 2.6087 -1.8888 -2.2580 C 0 0 0 0 0 0 0 0 0 1.4547 -0.9716 -1.8528 C 0 0 0 0 0 0 0 0 0 2.8884 -3.8802 1.0232 C 0 0 0 0 0 0 0 0 0 3.8641 -1.7661 0.0511 C 0 0 0 0 0 0 0 0 0 5.1613 -3.3063 -1.3714 C 0 0 0 0 0 0 0 0 0 -0.8031 -2.7872 -2.3817 C 0 0 0 0 0 0 0 0 0 4.0281 -4.7774 0.5339 C 0 0 0 0 0 0 0 0 0 5.0480 -2.0293 -0.6099 C 0 0 0 0 0 0 0 0 0 3.4807 -0.5500 0.5809 C 0 0 0 0 0 0 0 0 0 4.8931 -6.0617 -1.2438 C 0 0 0 0 0 0 0 0 0 -1.6341 -4.0549 -2.5900 C 0 0 0 0 0 0 0 0 0 4.9348 -7.3086 -0.3581 C 0 0 0 0 0 0 0 0 0 0.0330 -2.5140 -3.6335 C 0 0 0 0 0 0 0 0 0 6.0079 -1.0410 -0.5116 C 0 0 0 0 0 0 0 0 0 4.4703 0.4366 0.6945 C 0 0 0 0 0 0 0 0 0 5.9756 -8.3787 -0.6933 C 0 0 0 0 0 0 0 0 0 6.1577 -7.4950 0.5423 C 0 0 0 0 0 0 0 0 0 -1.0861 -1.3431 0.7574 C 0 0 0 0 0 0 0 0 0 5.7186 0.1433 0.1490 C 0 0 0 0 0 0 0 0 0 -2.6362 -3.8273 -3.7235 C 0 0 0 0 0 0 0 0 0 -0.7083 -5.2175 -2.9536 C 0 0 0 0 0 0 0 0 0 -2.3886 -4.3876 -1.3013 C 0 0 0 0 0 0 0 0 0 0.9857 -2.2201 1.3421 H 0 0 0 0 0 0 0 0 0 -0.4333 -3.4394 -0.3657 H 0 0 0 0 0 0 0 0 0 1.1901 -4.1773 -2.6274 H 0 0 0 0 0 0 0 0 0 1.2737 -4.7870 -0.9555 H 0 0 0 0 0 0 0 0 0 3.8183 -4.2788 -2.7262 H 0 0 0 0 0 0 0 0 0 3.5536 -1.3614 -2.1274 H 0 0 0 0 0 0 0 0 0 2.4962 -2.1776 -3.3030 H 0 0 0 0 0 0 0 0 0 0.8059 -0.8058 -2.7129 H 0 0 0 0 0 0 0 0 0 1.8546 -0.0156 -1.5147 H 0 0 0 0 0 0 0 0 0 3.1243 -3.5129 2.0220 H 0 0 0 0 0 0 0 0 0 1.9667 -4.4606 1.0633 H 0 0 0 0 0 0 0 0 0 5.7817 -3.9951 -0.7980 H 0 0 0 0 0 0 0 0 0 5.6652 -3.1004 -2.3158 H 0 0 0 0 0 0 0 0 0 4.1060 -5.6501 1.1822 H 0 0 0 0 0 0 0 0 0 4.9650 -4.2211 0.5628 H 0 0 0 0 0 0 0 0 0 4.7732 -6.3598 -2.2854 H 0 0 0 0 0 0 0 0 0 5.8228 -5.5041 -1.1302 H 0 0 0 0 0 0 0 0 0 3.9715 -7.6458 0.0246 H 0 0 0 0 0 0 0 0 0 0.0400 -1.4437 -3.8394 H 0 0 0 0 0 0 0 0 0 1.0540 -2.8594 -3.4710 H 0 0 0 0 0 0 0 0 0 -0.3992 -3.0445 -4.4820 H 0 0 0 0 0 0 0 0 0 6.9837 -1.1906 -0.9496 H 0 0 0 0 0 0 0 0 0 -2.1821 -1.8931 -1.3449 H 0 0 0 0 0 0 0 0 0 5.6972 -9.4200 -0.5307 H 0 0 0 0 0 0 0 0 0 6.6307 -8.1945 -1.5448 H 0 0 0 0 0 0 0 0 0 6.9325 -6.7293 0.5037 H 0 0 0 0 0 0 0 0 0 5.9990 -7.9548 1.5178 H 0 0 0 0 0 0 0 0 0 -1.3834 -2.3673 0.5320 H 0 0 0 0 0 0 0 0 0 -0.3871 -1.3433 1.5937 H 0 0 0 0 0 0 0 0 0 -1.9676 -0.7585 1.0208 H 0 0 0 0 0 0 0 0 0 6.5038 0.8784 0.2464 H 0 0 0 0 0 0 0 0 0 -2.0987 -3.5902 -4.6416 H 0 0 0 0 0 0 0 0 0 -3.2282 -4.7304 -3.8719 H 0 0 0 0 0 0 0 0 0 -3.2958 -2.9990 -3.4645 H 0 0 0 0 0 0 0 0 0 -0.0886 -5.4711 -2.0935 H 0 0 0 0 0 0 0 0 0 -1.3066 -6.0830 -3.2382 H 0 0 0 0 0 0 0 0 0 -0.0702 -4.9266 -3.7880 H 0 0 0 0 0 0 0 0 0 -2.9806 -5.2908 -1.4497 H 0 0 0 0 0 0 0 0 0 -1.6747 -4.5498 -0.4938 H 0 0 0 0 0 0 0 0 0 -3.0482 -3.5594 -1.0422 H 0 0 0 0 0 0 0 0 0 4.4406 1.5071 2.2429 H 0 0 0 0 0 0 0 0 0 1 9 1 0 2 0 0 1 21 1 0 2 0 0 8 2 1 0 2 0 0 2 30 1 0 2 0 0 18 3 1 0 2 0 0 3 57 1 0 2 0 0 4 27 1 0 2 0 0 4 75 1 0 2 0 0 5 12 1 0 2 0 0 5 19 1 0 2 0 0 5 22 1 0 2 0 0 6 7 1 0 2 0 0 6 11 1 0 2 0 0 6 12 1 0 2 0 0 6 13 1 0 2 0 0 7 9 1 0 2 0 0 7 15 1 0 2 0 0 7 16 1 0 2 0 0 8 9 1 0 2 0 0 8 10 1 0 2 0 0 8 14 1 0 2 0 0 9 35 1 0 2 0 0 10 11 1 0 2 0 0 10 18 1 0 2 0 0 10 36 1 0 2 0 0 11 37 1 0 2 0 0 11 38 1 0 2 0 0 12 17 1 0 2 0 0 12 39 1 0 2 0 0 13 14 1 0 2 0 0 13 40 1 0 2 0 0 13 41 1 0 2 0 0 14 42 1 0 2 0 0 14 43 1 0 2 0 0 15 19 1 0 2 0 0 15 44 1 0 2 0 0 15 45 1 0 2 0 0 16 20 2 0 2 0 0 16 21 1 0 2 0 0 17 20 1 0 2 0 0 17 46 1 0 2 0 0 17 47 1 0 2 0 0 18 23 1 0 2 0 0 18 25 1 0 2 0 0 19 48 1 0 2 0 0 19 49 1 0 2 0 0 20 26 1 0 2 0 0 21 27 2 0 2 0 0 22 24 1 0 2 0 0 22 50 1 0 2 0 0 22 51 1 0 2 0 0 23 32 1 0 2 0 0 23 33 1 0 2 0 0 23 34 1 0 2 0 0 24 28 1 0 2 0 0 24 29 1 0 2 0 0 24 52 1 0 2 0 0 25 53 1 0 2 0 0 25 54 1 0 2 0 0 25 55 1 0 2 0 0 26 31 2 0 2 0 0 26 56 1 0 2 0 0 27 31 1 0 2 0 0 28 29 1 0 2 0 0 28 58 1 0 2 0 0 28 59 1 0 2 0 0 29 60 1 0 2 0 0 29 61 1 0 2 0 0 30 62 1 0 2 0 0 30 63 1 0 2 0 0 30 64 1 0 2 0 0 31 65 1 0 2 0 0 32 66 1 0 2 0 0 32 67 1 0 2 0 0 32 68 1 0 2 0 0 33 69 1 0 2 0 0 33 70 1 0 2 0 0 33 71 1 0 2 0 0 34 72 1 0 2 0 0 34 73 1 0 2 0 0 34 74 1 0 2 0 0 M END > BUPRENORPHINE > 506 $$$$ edesign 40 40 0 0 0 0 0 0 0 0999 V2000 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9807 -4.7868 0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7731 -4.6897 -0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8479 -2.5931 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4126 -2.0635 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5641 -2.0996 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5879 -2.0862 -1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8275 -4.0999 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2782 1.8352 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5779 3.1896 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 0.9003 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6192 1.3200 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 3.6043 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9153 2.6708 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4670 4.2078 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7331 0.3050 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8854 -2.4246 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9024 -2.4150 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 -0.1726 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9435 -0.1821 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5789 -1.0098 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5867 -2.4769 1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 -2.4607 2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0777 -2.4378 -2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6105 -2.4635 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6027 -0.9963 -1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9676 -5.7537 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0726 -0.1548 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1297 4.6587 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9449 2.9970 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2086 4.4478 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 5.1121 -0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4069 3.7998 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9934 0.0611 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6053 0.7178 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4065 -0.5979 0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 31 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 M END > GEMFIBROZIL > 507 $$$$ edesign 26 27 0 0 0 0 0 0 0 0999 V2000 -1.7772 -4.3002 -1.5486 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1196 -8.3891 -0.0953 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 1.3521 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0446 -0.6694 3.6563 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0084 1.2289 2.5054 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0398 -2.7848 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0603 -4.2681 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 -2.1079 1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0241 -2.0701 -1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0232 -0.7124 1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8622 -4.9699 -0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0045 -4.9650 0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0054 -0.6921 -1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 -6.3519 -0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0205 -6.3443 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0996 -7.0384 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0249 0.0140 2.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0579 -2.6597 2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0269 -2.5995 -2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7232 -4.4258 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0064 -0.1457 -2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5515 -6.8969 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7523 -6.8844 1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9055 1.6442 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0457 -0.1930 4.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 17 1 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 18 1 0 0 0 0 4 26 1 0 0 0 0 5 18 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 9 14 2 0 0 0 0 9 20 1 0 0 0 0 10 13 2 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 14 22 1 0 0 0 0 15 17 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 M END > DIFLUNISAL > 508 $$$$ edesign 43 44 0 0 0 0 0 0 0 0999 -0.0167 1.3829 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3988 0.0312 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 -0.6791 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 2.0888 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 1.4139 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1686 -0.9525 1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4914 -0.5750 2.3996 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3316 2.1192 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7158 -0.7012 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3335 -1.5943 1.6755 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1648 -0.7006 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 -2.1858 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1839 -0.9598 3.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6714 2.1863 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4614 -1.6668 3.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 3.6270 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1349 1.7459 -1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 1.7323 1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1569 3.1687 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5957 -1.6530 -0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4609 -0.0975 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9696 -1.9438 1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 -0.8389 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2342 -2.5440 -1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 -2.5374 0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3594 -2.5660 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4408 -0.0768 4.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5689 -1.6429 4.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9741 2.3778 -1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5318 3.1342 0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4441 1.6058 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4849 -2.7042 3.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3501 -1.1326 3.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5078 3.9026 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0227 4.1596 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4994 3.8929 0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 0.6718 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0859 2.2785 -1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 2.0215 -2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5507 1.9983 2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 2.2649 1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3082 0.6582 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 4 2 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 20 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 14 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 M END > OXYMETAZOLINE > 509 $$$$ edesign 43 44 0 0 0 0 0 0 0 0 0 -0.4055 1.5858 -0.3354 O 0 0 0 0 0 0 0 0 0 -5.4233 0.7401 -0.4686 O 0 0 0 0 0 0 0 0 0 0.8619 -0.2364 -0.4674 O 0 0 0 0 0 0 0 0 0 -6.0152 -1.3955 -0.6506 O 0 0 0 0 0 0 0 0 0 -2.4014 3.9029 0.4986 O 0 5 0 0 0 0 0 0 0 -3.6058 2.5416 -0.5723 O 0 0 0 0 0 0 0 0 0 -2.2605 -2.7772 -0.0158 N 0 0 0 0 0 0 0 0 0 -2.9994 2.8435 0.4400 N 0 3 0 0 0 0 0 0 0 -2.7314 0.0136 0.0005 C 0 0 0 0 0 0 0 0 0 -1.3696 -0.5986 -0.1670 C 0 0 0 0 0 0 0 0 0 -3.8068 -1.0093 -0.2321 C 0 0 0 0 0 0 0 0 0 -2.8609 0.5608 1.3987 C 0 0 0 0 0 0 0 0 0 -1.1953 -1.9314 -0.1640 C 0 0 0 0 0 0 0 0 0 -3.5347 -2.3259 -0.2269 C 0 0 0 0 0 0 0 0 0 -2.9892 1.9227 1.5989 C 0 0 0 0 0 0 0 0 0 -2.8572 -0.2995 2.4805 C 0 0 0 0 0 0 0 0 0 -0.2470 0.2456 -0.3307 C 0 0 0 0 0 0 0 0 0 -5.1340 -0.5780 -0.4608 C 0 0 0 0 0 0 0 0 0 0.1906 -2.5011 -0.3254 C 0 0 0 0 0 0 0 0 0 -4.6469 -3.3167 -0.4561 C 0 0 0 0 0 0 0 0 0 -3.1076 2.4246 2.8813 C 0 0 0 0 0 0 0 0 0 -2.9761 0.2025 3.7632 C 0 0 0 0 0 0 0 0 0 -3.0981 1.5645 3.9638 C 0 0 0 0 0 0 0 0 0 0.8928 2.1546 -0.5171 C 0 0 0 0 0 0 0 0 0 -6.8251 0.8538 -0.7219 C 0 0 0 0 0 0 0 0 0 -2.8494 0.8275 -0.7150 H 0 0 0 0 0 0 0 0 0 -2.1114 -3.7020 0.2362 H 0 0 0 0 0 0 0 0 0 -2.7618 -1.3638 2.3237 H 0 0 0 0 0 0 0 0 0 0.1413 -3.5897 -0.2989 H 0 0 0 0 0 0 0 0 0 0.6067 -2.1794 -1.2802 H 0 0 0 0 0 0 0 0 0 0.8261 -2.1462 0.4859 H 0 0 0 0 0 0 0 0 0 -4.2451 -4.3292 -0.4177 H 0 0 0 0 0 0 0 0 0 -5.4052 -3.1971 0.3178 H 0 0 0 0 0 0 0 0 0 -5.0948 -3.1404 -1.4340 H 0 0 0 0 0 0 0 0 0 -3.2071 3.4885 3.0377 H 0 0 0 0 0 0 0 0 0 -2.9735 -0.4697 4.6085 H 0 0 0 0 0 0 0 0 0 -3.1902 1.9567 4.9658 H 0 0 0 0 0 0 0 0 0 1.5429 1.8448 0.3012 H 0 0 0 0 0 0 0 0 0 1.3108 1.8111 -1.4633 H 0 0 0 0 0 0 0 0 0 0.8149 3.2418 -0.5276 H 0 0 0 0 0 0 0 0 0 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2.9784 5.0130 H 0 0 0 0 0 0 0 0 0 -3.6860 -7.3076 -5.4326 H 0 0 0 0 0 0 0 0 0 -4.5788 -7.8929 -4.0083 H 0 0 0 0 0 0 0 0 0 -1.8250 -0.3651 3.9468 H 0 0 0 0 0 0 0 0 0 -6.3430 1.7791 6.9852 H 0 0 0 0 0 0 0 0 0 -4.7263 1.7825 7.7298 H 0 0 0 0 0 0 0 0 0 -4.7202 4.2620 7.7053 H 0 0 0 0 0 0 0 0 0 -6.3369 4.2586 6.9607 H 0 0 0 0 0 0 0 0 0 -6.1170 3.6355 8.6135 H 0 0 0 0 0 0 0 0 0 -6.6776 -8.9065 -6.8526 H 0 0 0 0 0 0 0 0 0 8 1 1 0 2 0 0 1 38 1 0 2 0 0 2 11 2 0 2 0 0 17 3 1 0 2 0 0 3 53 1 0 2 0 0 4 24 1 0 2 0 0 4 59 1 0 2 0 0 5 24 2 0 2 0 0 6 7 1 0 2 0 0 6 10 1 0 2 0 0 6 11 1 0 2 0 0 6 26 1 0 2 0 0 7 8 1 0 2 0 0 7 13 1 0 2 0 0 7 27 1 0 2 0 0 8 9 1 0 2 0 0 8 28 1 0 2 0 0 9 11 1 0 2 0 0 9 29 1 0 2 0 0 9 30 1 0 2 0 0 10 12 1 0 2 0 0 10 31 1 0 2 0 0 10 32 1 0 2 0 0 12 14 1 0 2 0 0 12 33 1 0 2 0 0 12 34 1 0 2 0 0 13 15 2 0 2 0 0 13 35 1 0 2 0 0 14 16 1 0 2 0 0 14 36 1 0 2 0 0 14 37 1 0 2 0 0 15 17 1 0 2 0 0 15 39 1 0 2 0 0 16 19 1 0 2 0 0 16 40 1 0 2 0 0 16 41 1 0 2 0 0 17 18 1 0 2 0 0 17 42 1 0 2 0 0 18 20 1 0 2 0 0 18 43 1 0 2 0 0 18 44 1 0 2 0 0 19 21 1 0 2 0 0 19 45 1 0 2 0 0 19 46 1 0 2 0 0 20 22 1 0 2 0 0 20 47 1 0 2 0 0 20 48 1 0 2 0 0 21 24 1 0 2 0 0 21 51 1 0 2 0 0 21 52 1 0 2 0 0 22 23 1 0 2 0 0 22 49 1 0 2 0 0 22 50 1 0 2 0 0 23 25 1 0 2 0 0 23 54 1 0 2 0 0 23 55 1 0 2 0 0 25 56 1 0 2 0 0 25 57 1 0 2 0 0 25 58 1 0 2 0 0 M END > ALPROSTADIL > 511 $$$$ edesign 71 72 0 0 0 0 0 0 0 0999 -0.2109 0.9596 0.1872 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5288 -0.4004 0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2258 1.0380 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3345 1.0985 -0.3635 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3116 -1.5332 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6029 -2.7840 0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0950 6.9485 -6.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1141 -2.8971 1.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8335 6.6881 -8.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0315 -0.5130 2.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1382 6.6559 -5.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3293 -1.7583 2.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6175 6.1373 -8.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5702 2.0360 1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9293 6.1013 -6.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0830 4.0456 -3.5790 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6673 5.8479 -7.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 -3.8991 -0.2392 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 4.3551 -4.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2848 7.4941 -6.3606 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8898 5.7838 -5.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0221 1.1823 -1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4065 -4.1225 2.3116 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7695 6.9730 -9.0158 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6112 2.5099 -1.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4775 2.7710 -2.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1742 3.7968 -4.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0600 1.9435 1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2534 1.8233 2.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 -3.4598 -1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2476 7.6438 -4.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2118 6.5972 -10.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9112 -3.9089 3.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 -1.4427 -1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1955 0.3738 2.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3368 6.8615 -4.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7300 -1.8430 3.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4122 5.9339 -9.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3515 3.0202 0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7199 5.4186 -7.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0010 3.6570 -5.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0903 4.2651 -4.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8957 5.8738 -5.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9851 6.4819 -4.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8308 0.3676 -1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0841 1.2099 -0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7493 3.3178 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 2.4617 -2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5256 2.8191 -2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3394 1.9631 -3.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5094 4.7184 -4.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 3.4544 -3.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0131 3.0330 -5.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2504 2.4451 2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6405 2.4237 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3505 0.8958 1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2487 2.2462 2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2388 2.3161 3.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 0.7559 2.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5919 -2.8015 -1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0629 -2.9192 -1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3176 -4.3236 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1089 6.6676 -4.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4202 8.2979 -4.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1854 8.0800 -4.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2983 7.1650 -10.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9816 5.5318 -10.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9299 6.8082 -11.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1529 -3.4087 4.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8049 -3.2868 3.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1607 -4.8683 4.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 1 22 1 0 0 0 0 2 5 1 0 0 0 0 2 10 2 0 0 0 0 3 4 3 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 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END > VERAPAMIL > 512 $$$$ edesign 68 71 0 0 0 0 0 0 0 0999 -0.0021 1.4135 0.3197 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7634 -0.6008 0.3650 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0227 -0.1371 0.2442 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4029 -0.1307 -0.1514 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3017 -0.6294 0.7970 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7881 -2.1308 0.4059 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3267 -2.1579 0.8363 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4550 1.7989 0.0868 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0046 1.9021 -0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6894 -2.6325 1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3889 1.3889 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2622 -0.4684 1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8641 -0.1014 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2852 0.6094 0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1284 4.8570 1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5437 -2.6810 -1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8189 4.1659 0.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7946 3.0775 0.8554 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2917 3.3664 0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1039 -2.6720 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0 0 0 0 1.0453 -0.3724 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6282 -1.4687 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8335 -0.4450 -0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8517 0.9882 -0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9264 0.2104 -0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8889 0.9313 1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5725 -2.3410 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5595 -3.7705 -0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5370 2.9488 1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8589 2.4965 1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 3.5827 -0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1274 -3.6362 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4122 4.3562 2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0866 5.4424 1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2635 1.4674 2.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4493 2.9452 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4356 1.4722 1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4031 -0.2932 -2.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6502 -0.3080 -2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6111 -2.5212 -1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9753 1.0418 1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9652 -0.3832 2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2106 -0.4073 2.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6209 6.0606 2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1217 -2.3532 -3.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0675 4.0652 0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2775 5.1678 0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2183 4.3453 -0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 22 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 2 25 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 31 1 0 0 0 0 4 11 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 5 7 1 0 0 0 0 5 30 1 0 0 0 0 6 16 1 0 0 0 0 6 29 1 0 0 0 0 6 10 1 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 7 34 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 23 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 21 1 0 0 0 0 15 17 2 0 0 0 0 15 26 1 0 0 0 0 16 24 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 18 49 1 0 0 0 0 19 21 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 27 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 M END > CHENODIOL > 513 $$$$ edesign 40 42 0 0 0 0 0 0 0 0 0 -0.5766 4.4321 0.6295 Cl 0 0 0 0 0 0 0 0 0 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 -2.4423 -0.9462 4.1146 O 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 1.1303 2.2549 0.0034 O 0 0 0 0 0 0 0 0 0 -3.8437 -0.4009 6.3098 N 0 0 0 0 0 0 0 0 0 -3.3574 0.5834 5.4395 N 0 0 0 0 0 0 0 0 0 -0.9070 1.8620 -1.3139 N 0 0 0 0 0 0 0 0 0 -3.2770 -0.7134 7.6246 C 0 0 0 0 0 0 0 0 0 -4.1506 -1.8500 8.1801 C 0 0 0 0 0 0 0 0 0 -5.1787 -2.1012 7.1000 C 0 0 0 0 0 0 0 0 0 -4.9422 -1.2230 6.0536 C 0 0 0 0 0 0 0 0 0 -1.8271 -1.1802 7.4803 C 0 0 0 0 0 0 0 0 0 -6.2227 -3.0033 7.0350 C 0 0 0 0 0 0 0 0 0 -5.7752 -1.2632 4.9338 C 0 0 0 0 0 0 0 0 0 -7.0387 -3.0420 5.9194 C 0 0 0 0 0 0 0 0 0 -6.8191 -2.1619 4.8758 C 0 0 0 0 0 0 0 0 0 -2.6544 0.2282 4.3458 C 0 0 0 0 0 0 0 0 0 -2.1415 1.2665 3.4278 C 0 0 0 0 0 0 0 0 0 -1.4130 0.9017 2.2942 C 0 0 0 0 0 0 0 0 0 -0.9369 1.8752 1.4412 C 0 0 0 0 0 0 0 0 0 -2.3880 2.6161 3.6880 C 0 0 0 0 0 0 0 0 0 -1.1797 3.2124 1.7076 C 0 0 0 0 0 0 0 0 0 -1.9069 3.5802 2.8279 C 0 0 0 0 0 0 0 0 0 -3.3312 0.1584 8.2766 H 0 0 0 0 0 0 0 0 0 -3.5499 -2.7438 8.3486 H 0 0 0 0 0 0 0 0 0 -4.6379 -1.5385 9.1040 H 0 0 0 0 0 0 0 0 0 -1.2303 -0.3815 7.0400 H 0 0 0 0 0 0 0 0 0 -1.4275 -1.4333 8.4623 H 0 0 0 0 0 0 0 0 0 -1.7907 -2.0585 6.8358 H 0 0 0 0 0 0 0 0 0 -3.5267 1.5205 5.6241 H 0 0 0 0 0 0 0 0 0 -6.4018 -3.6803 7.8572 H 0 0 0 0 0 0 0 0 0 -5.6013 -0.5871 4.1097 H 0 0 0 0 0 0 0 0 0 -7.8542 -3.7483 5.8694 H 0 0 0 0 0 0 0 0 0 -7.4597 -2.1873 4.0066 H 0 0 0 0 0 0 0 0 0 -1.2227 -0.1407 2.0856 H 0 0 0 0 0 0 0 0 0 -2.9551 2.9040 4.5609 H 0 0 0 0 0 0 0 0 0 -2.0969 4.6243 3.0281 H 0 0 0 0 0 0 0 0 0 -1.7685 2.2921 -1.1969 H 0 0 0 0 0 0 0 0 0 -0.5667 1.6926 -2.2064 H 0 0 0 0 0 0 0 0 0 1 23 1 0 2 0 0 2 4 2 0 2 0 0 2 5 2 0 2 0 0 2 8 1 0 2 0 0 2 21 1 0 2 0 0 3 18 2 0 2 0 0 6 7 1 0 2 0 0 6 9 1 0 2 0 0 6 12 1 0 2 0 0 7 18 1 0 2 0 0 7 31 1 0 2 0 0 8 39 1 0 2 0 0 8 40 1 0 2 0 0 9 10 1 0 2 0 0 9 13 1 0 2 0 0 9 25 1 0 2 0 0 10 11 1 0 2 0 0 10 26 1 0 2 0 0 10 27 1 0 2 0 0 11 12 1 0 2 0 0 11 14 2 0 2 0 0 12 15 2 0 2 0 0 13 28 1 0 2 0 0 13 29 1 0 2 0 0 13 30 1 0 2 0 0 14 16 1 0 2 0 0 14 32 1 0 2 0 0 15 17 1 0 2 0 0 15 33 1 0 2 0 0 16 17 2 0 2 0 0 16 34 1 0 2 0 0 17 35 1 0 2 0 0 18 19 1 0 2 0 0 19 20 2 0 2 0 0 19 22 1 0 2 0 0 20 21 1 0 2 0 0 20 36 1 0 2 0 0 21 23 2 0 2 0 0 22 24 2 0 2 0 0 22 37 1 0 2 0 0 23 24 1 0 2 0 0 24 38 1 0 2 0 0 M END > INDAPAMIDE > 514 $$$$ edesign 20 19 0 0 0 0 0 0 0 0 0 -0.0171 1.4118 0.0098 O 0 0 0 0 0 0 0 0 0 1.8742 0.5613 -1.9800 O 0 0 0 0 0 0 0 0 0 1.0760 3.1789 1.9952 O 0 0 0 0 0 0 0 0 0 1.0650 -0.5986 -0.0113 O 0 5 0 0 0 0 0 0 0 -1.0443 -0.6274 0.0087 O 0 0 0 0 0 0 0 0 0 2.6521 1.7547 -3.7644 O 0 5 0 0 0 0 0 0 0 1.5393 5.4041 1.7778 O 0 5 0 0 0 0 0 0 0 2.4656 -0.3340 -3.9954 O 0 0 0 0 0 0 0 0 0 0.9253 4.7173 3.6757 O 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 3 0 0 0 0 0 0 0 2.3529 0.6655 -3.3085 N 0 3 0 0 0 0 0 0 0 1.1853 4.4947 2.5068 N 0 3 0 0 0 0 0 0 0 1.3451 1.8434 -0.0009 C 0 0 0 0 0 0 0 0 0 1.8555 1.8853 -1.4426 C 0 0 0 0 0 0 0 0 0 1.4423 3.2404 0.6154 C 0 0 0 0 0 0 0 0 0 1.9513 1.1475 0.5791 H 0 0 0 0 0 0 0 0 0 2.8641 2.2984 -1.4591 H 0 0 0 0 0 0 0 0 0 1.1963 2.5119 -2.0434 H 0 0 0 0 0 0 0 0 0 0.7679 3.9169 0.0903 H 0 0 0 0 0 0 0 0 0 2.4653 3.6062 0.5269 H 0 0 0 0 0 0 0 0 0 1 10 1 0 2 0 0 1 13 1 0 2 0 0 2 11 1 0 2 0 0 2 14 1 0 2 0 0 3 12 1 0 2 0 0 3 15 1 0 2 0 0 4 10 1 0 2 0 0 5 10 2 0 2 0 0 6 11 1 0 2 0 0 7 12 1 0 2 0 0 8 11 2 0 2 0 0 9 12 2 0 2 0 0 13 14 1 0 2 0 0 13 15 1 0 2 0 0 13 16 1 0 2 0 0 14 17 1 0 2 0 0 14 18 1 0 2 0 0 15 19 1 0 2 0 0 15 20 1 0 2 0 0 M END > NITROGLYCERIN > 515 $$$$ edesign 64 68 0 0 0 0 0 0 0 0 0 1.0926 0.8780 -2.6628 Cl 0 0 0 0 0 0 0 0 0 -2.8945 -2.0359 -4.8548 Cl 0 0 0 0 0 0 0 0 0 -0.0174 1.4295 0.0099 O 0 0 0 0 0 0 0 0 0 1.3688 -0.4485 -0.0293 O 0 0 0 0 0 0 0 0 0 0.8157 4.1974 0.4063 O 0 0 0 0 0 0 0 0 0 4.9515 10.3854 6.7783 O 0 0 0 0 0 0 0 0 0 1.6263 8.3951 3.9112 N 0 0 0 0 0 0 0 0 0 3.3049 10.1620 5.3083 N 0 0 0 0 0 0 0 0 0 0.0189 -0.0312 2.4475 N 0 0 0 0 0 0 0 0 0 1.4067 0.1154 4.0935 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.3534 1.8767 -0.0008 C 0 0 0 0 0 0 0 0 0 2.1274 0.6471 0.5367 C 0 0 0 0 0 0 0 0 0 -0.6821 -0.5344 1.2636 C 0 0 0 0 0 0 0 0 0 -0.7241 -0.5136 -1.2163 C 0 0 0 0 0 0 0 0 0 1.5371 3.0792 0.9272 C 0 0 0 0 0 0 0 0 0 2.4914 7.8886 4.9827 C 0 0 0 0 0 0 0 0 0 2.3857 9.4151 3.1792 C 0 0 0 0 0 0 0 0 0 2.7396 8.9982 6.0096 C 0 0 0 0 0 0 0 0 0 2.6270 10.6254 4.0870 C 0 0 0 0 0 0 0 0 0 1.4212 7.3326 3.0239 C 0 0 0 0 0 0 0 0 0 -0.2891 -0.1569 -2.4801 C 0 0 0 0 0 0 0 0 0 -1.8212 -1.3419 -1.0707 C 0 0 0 0 0 0 0 0 0 1.0154 5.2302 1.2683 C 0 0 0 0 0 0 0 0 0 4.4082 10.7836 5.7698 C 0 0 0 0 0 0 0 0 0 0.6322 7.5122 1.8954 C 0 0 0 0 0 0 0 0 0 2.0113 6.0996 3.2684 C 0 0 0 0 0 0 0 0 0 -0.2508 1.1312 3.1182 C 0 0 0 0 0 0 0 0 0 1.0479 -0.6304 3.0844 C 0 0 0 0 0 0 0 0 0 0.4303 6.4630 1.0203 C 0 0 0 0 0 0 0 0 0 1.8083 5.0514 2.3922 C 0 0 0 0 0 0 0 0 0 -0.9559 -0.6247 -3.5985 C 0 0 0 0 0 0 0 0 0 -2.4876 -1.8095 -2.1875 C 0 0 0 0 0 0 0 0 0 -2.0569 -1.4489 -3.4521 C 0 0 0 0 0 0 0 0 0 0.6254 1.2047 4.1382 C 0 0 0 0 0 0 0 0 0 4.9667 11.9734 5.0326 C 0 0 0 0 0 0 0 0 0 1.6716 2.1191 -1.0147 H 0 0 0 0 0 0 0 0 0 2.1035 0.6166 1.6260 H 0 0 0 0 0 0 0 0 0 3.1539 0.6414 0.1702 H 0 0 0 0 0 0 0 0 0 -0.6548 -1.6240 1.2610 H 0 0 0 0 0 0 0 0 0 -1.7183 -0.1969 1.2841 H 0 0 0 0 0 0 0 0 0 2.5961 3.3288 0.9931 H 0 0 0 0 0 0 0 0 0 1.1592 2.8334 1.9196 H 0 0 0 0 0 0 0 0 0 2.0068 7.0434 5.4715 H 0 0 0 0 0 0 0 0 0 3.4427 7.5663 4.5595 H 0 0 0 0 0 0 0 0 0 3.3435 8.9996 2.8660 H 0 0 0 0 0 0 0 0 0 1.8211 9.7272 2.3006 H 0 0 0 0 0 0 0 0 0 3.4426 8.6481 6.7656 H 0 0 0 0 0 0 0 0 0 1.7985 9.2768 6.4838 H 0 0 0 0 0 0 0 0 0 1.6734 11.0844 4.3481 H 0 0 0 0 0 0 0 0 0 3.2554 11.3516 3.5714 H 0 0 0 0 0 0 0 0 0 -2.1575 -1.6240 -0.0839 H 0 0 0 0 0 0 0 0 0 0.1763 8.4720 1.7024 H 0 0 0 0 0 0 0 0 0 2.6290 5.9603 4.1433 H 0 0 0 0 0 0 0 0 0 -1.0185 1.8511 2.8758 H 0 0 0 0 0 0 0 0 0 1.4989 -1.5712 2.8053 H 0 0 0 0 0 0 0 0 0 -0.1869 6.6013 0.1449 H 0 0 0 0 0 0 0 0 0 2.2632 4.0910 2.5848 H 0 0 0 0 0 0 0 0 0 -0.6169 -0.3462 -4.5854 H 0 0 0 0 0 0 0 0 0 -3.3447 -2.4566 -2.0731 H 0 0 0 0 0 0 0 0 0 0.6879 2.0011 4.8650 H 0 0 0 0 0 0 0 0 0 5.8528 12.3391 5.5513 H 0 0 0 0 0 0 0 0 0 5.2352 11.6789 4.0180 H 0 0 0 0 0 0 0 0 0 4.2160 12.7627 4.9951 H 0 0 0 0 0 0 0 0 0 1 22 1 0 2 0 0 2 34 1 0 2 0 0 3 11 1 0 2 0 0 3 12 1 0 2 0 0 4 11 1 0 2 0 0 4 13 1 0 2 0 0 5 16 1 0 2 0 0 5 24 1 0 2 0 0 6 25 2 0 2 0 0 7 17 1 0 2 0 0 7 18 1 0 2 0 0 7 21 1 0 2 0 0 8 19 1 0 2 0 0 8 20 1 0 2 0 0 8 25 1 0 2 0 0 9 14 1 0 2 0 0 9 28 1 0 2 0 0 9 29 1 0 2 0 0 10 29 2 0 2 0 0 10 35 1 0 2 0 0 11 14 1 0 2 0 0 11 15 1 0 2 0 0 12 13 1 0 2 0 0 12 16 1 0 2 0 0 12 37 1 0 2 0 0 13 38 1 0 2 0 0 13 39 1 0 2 0 0 14 40 1 0 2 0 0 14 41 1 0 2 0 0 15 22 2 0 2 0 0 15 23 1 0 2 0 0 16 42 1 0 2 0 0 16 43 1 0 2 0 0 17 19 1 0 2 0 0 17 44 1 0 2 0 0 17 45 1 0 2 0 0 18 20 1 0 2 0 0 18 46 1 0 2 0 0 18 47 1 0 2 0 0 19 48 1 0 2 0 0 19 49 1 0 2 0 0 20 50 1 0 2 0 0 20 51 1 0 2 0 0 21 26 2 0 2 0 0 21 27 1 0 2 0 0 22 32 1 0 2 0 0 23 33 2 0 2 0 0 23 52 1 0 2 0 0 24 30 2 0 2 0 0 24 31 1 0 2 0 0 25 36 1 0 2 0 0 26 30 1 0 2 0 0 26 53 1 0 2 0 0 27 31 2 0 2 0 0 27 54 1 0 2 0 0 28 35 2 0 2 0 0 28 55 1 0 2 0 0 29 56 1 0 2 0 0 30 57 1 0 2 0 0 31 58 1 0 2 0 0 32 34 2 0 2 0 0 32 59 1 0 2 0 0 33 34 1 0 2 0 0 33 60 1 0 2 0 0 35 61 1 0 2 0 0 36 62 1 0 2 0 0 36 63 1 0 2 0 0 36 64 1 0 2 0 0 M END > KETOCONAZOLE > 516 $$$$ edesign 40 42 0 0 0 0 0 0 0 0 0 -0.5766 4.4321 0.6295 Cl 0 0 0 0 0 0 0 0 0 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 -2.4423 -0.9462 4.1146 O 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 1.1303 2.2549 0.0034 O 0 0 0 0 0 0 0 0 0 -3.8437 -0.4009 6.3098 N 0 0 0 0 0 0 0 0 0 -3.3574 0.5834 5.4395 N 0 0 0 0 0 0 0 0 0 -0.9070 1.8620 -1.3139 N 0 0 0 0 0 0 0 0 0 -3.2770 -0.7134 7.6246 C 0 0 0 0 0 0 0 0 0 -4.1506 -1.8500 8.1801 C 0 0 0 0 0 0 0 0 0 -5.1787 -2.1012 7.1000 C 0 0 0 0 0 0 0 0 0 -4.9422 -1.2230 6.0536 C 0 0 0 0 0 0 0 0 0 -3.3531 0.5104 8.5398 C 0 0 0 0 0 0 0 0 0 -6.2227 -3.0033 7.0350 C 0 0 0 0 0 0 0 0 0 -5.7752 -1.2632 4.9338 C 0 0 0 0 0 0 0 0 0 -7.0387 -3.0420 5.9194 C 0 0 0 0 0 0 0 0 0 -6.8191 -2.1619 4.8758 C 0 0 0 0 0 0 0 0 0 -2.6544 0.2282 4.3458 C 0 0 0 0 0 0 0 0 0 -2.1415 1.2665 3.4278 C 0 0 0 0 0 0 0 0 0 -1.4130 0.9017 2.2942 C 0 0 0 0 0 0 0 0 0 -0.9369 1.8752 1.4412 C 0 0 0 0 0 0 0 0 0 -2.3880 2.6161 3.6880 C 0 0 0 0 0 0 0 0 0 -1.1797 3.2124 1.7076 C 0 0 0 0 0 0 0 0 0 -1.9069 3.5802 2.8279 C 0 0 0 0 0 0 0 0 0 -2.2441 -1.0460 7.5218 H 0 0 0 0 0 0 0 0 0 -3.5499 -2.7438 8.3486 H 0 0 0 0 0 0 0 0 0 -4.6379 -1.5385 9.1040 H 0 0 0 0 0 0 0 0 0 -4.3921 0.8236 8.6420 H 0 0 0 0 0 0 0 0 0 -2.9522 0.2558 9.5209 H 0 0 0 0 0 0 0 0 0 -2.7693 1.3235 8.1085 H 0 0 0 0 0 0 0 0 0 -3.5267 1.5205 5.6241 H 0 0 0 0 0 0 0 0 0 -6.4018 -3.6803 7.8572 H 0 0 0 0 0 0 0 0 0 -5.6013 -0.5871 4.1097 H 0 0 0 0 0 0 0 0 0 -7.8542 -3.7483 5.8694 H 0 0 0 0 0 0 0 0 0 -7.4597 -2.1873 4.0066 H 0 0 0 0 0 0 0 0 0 -1.2227 -0.1407 2.0856 H 0 0 0 0 0 0 0 0 0 -2.9551 2.9040 4.5609 H 0 0 0 0 0 0 0 0 0 -2.0969 4.6243 3.0281 H 0 0 0 0 0 0 0 0 0 -1.7685 2.2921 -1.1969 H 0 0 0 0 0 0 0 0 0 -0.5667 1.6926 -2.2064 H 0 0 0 0 0 0 0 0 0 1 23 1 0 2 0 0 2 4 2 0 2 0 0 2 5 2 0 2 0 0 2 8 1 0 2 0 0 2 21 1 0 2 0 0 3 18 2 0 2 0 0 6 7 1 0 2 0 0 6 9 1 0 2 0 0 6 12 1 0 2 0 0 7 18 1 0 2 0 0 7 31 1 0 2 0 0 8 39 1 0 2 0 0 8 40 1 0 2 0 0 9 10 1 0 2 0 0 9 13 1 0 2 0 0 9 25 1 0 2 0 0 10 11 1 0 2 0 0 10 26 1 0 2 0 0 10 27 1 0 2 0 0 11 12 1 0 2 0 0 11 14 2 0 2 0 0 12 15 2 0 2 0 0 13 28 1 0 2 0 0 13 29 1 0 2 0 0 13 30 1 0 2 0 0 14 16 1 0 2 0 0 14 32 1 0 2 0 0 15 17 1 0 2 0 0 15 33 1 0 2 0 0 16 17 2 0 2 0 0 16 34 1 0 2 0 0 17 35 1 0 2 0 0 18 19 1 0 2 0 0 19 20 2 0 2 0 0 19 22 1 0 2 0 0 20 21 1 0 2 0 0 20 36 1 0 2 0 0 21 23 2 0 2 0 0 22 24 2 0 2 0 0 22 37 1 0 2 0 0 23 24 1 0 2 0 0 24 38 1 0 2 0 0 M END > INDAPAMIDE > 517 $$$$ edesign 31 33 0 0 0 0 0 0 0 0 0 0.9714 -10.0719 0.6107 Cl 0 0 0 0 0 0 0 0 0 -0.0161 1.3381 0.0094 O 0 0 0 0 0 0 0 0 0 1.0565 -0.5939 -0.0112 O 0 0 0 0 0 0 0 0 0 -1.5219 -5.4034 -1.9468 N 0 0 0 0 0 0 0 0 0 -0.4466 -4.9659 -0.0084 C 0 0 0 0 0 0 0 0 0 -1.1908 -4.3999 -1.0540 C 0 0 0 0 0 0 0 0 0 -0.3319 -6.4051 -0.3077 C 0 0 0 0 0 0 0 0 0 -0.9972 -2.2530 -0.0005 C 0 0 0 0 0 0 0 0 0 -1.0140 -6.6163 -1.5148 C 0 0 0 0 0 0 0 0 0 -1.2926 -0.7753 0.0102 C 0 0 0 0 0 0 0 0 0 -1.4600 -3.0345 -1.0369 C 0 0 0 0 0 0 0 0 0 0.0151 -4.1643 1.0330 C 0 0 0 0 0 0 0 0 0 -0.2617 -2.8143 1.0322 C 0 0 0 0 0 0 0 0 0 0.2787 -7.4734 0.3453 C 0 0 0 0 0 0 0 0 0 -1.0717 -7.8999 -2.0494 C 0 0 0 0 0 0 0 0 0 -2.0879 -0.4233 1.2690 C 0 0 0 0 0 0 0 0 0 0.2111 -8.7383 -0.2000 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -0.4628 -8.9484 -1.3946 C 0 0 0 0 0 0 0 0 0 -1.8762 -0.5150 -0.8728 H 0 0 0 0 0 0 0 0 0 -2.0317 -2.5871 -1.8366 H 0 0 0 0 0 0 0 0 0 -2.0393 -5.2761 -2.7573 H 0 0 0 0 0 0 0 0 0 0.5879 -4.5994 1.8386 H 0 0 0 0 0 0 0 0 0 0.0958 -2.1912 1.8387 H 0 0 0 0 0 0 0 0 0 0.8042 -7.3115 1.2749 H 0 0 0 0 0 0 0 0 0 -1.5945 -8.0744 -2.9782 H 0 0 0 0 0 0 0 0 0 -3.0243 -0.9811 1.2750 H 0 0 0 0 0 0 0 0 0 -1.5043 -0.6836 2.1521 H 0 0 0 0 0 0 0 0 0 -2.3016 0.6455 1.2768 H 0 0 0 0 0 0 0 0 0 -0.5110 -9.9422 -1.8145 H 0 0 0 0 0 0 0 0 0 0.8146 1.8329 0.0041 H 0 0 0 0 0 0 0 0 0 1 17 1 0 2 0 0 2 18 1 0 2 0 0 2 31 1 0 2 0 0 3 18 2 0 2 0 0 4 6 1 0 2 0 0 4 9 1 0 2 0 0 4 22 1 0 2 0 0 5 6 2 0 2 0 0 5 7 1 0 2 0 0 5 12 1 0 2 0 0 6 11 1 0 2 0 0 7 9 2 0 2 0 0 7 14 1 0 2 0 0 8 10 1 0 2 0 0 8 11 2 0 2 0 0 8 13 1 0 2 0 0 9 15 1 0 2 0 0 10 16 1 0 2 0 0 10 18 1 0 2 0 0 10 20 1 0 2 0 0 11 21 1 0 2 0 0 12 13 2 0 2 0 0 12 23 1 0 2 0 0 13 24 1 0 2 0 0 14 17 2 0 2 0 0 14 25 1 0 2 0 0 15 19 2 0 2 0 0 15 26 1 0 2 0 0 16 27 1 0 2 0 0 16 28 1 0 2 0 0 16 29 1 0 2 0 0 17 19 1 0 2 0 0 19 30 1 0 2 0 0 M END > CARPROFEN > DISCONTINUED > 518 $$$$ edesign 30 30 0 0 0 0 0 0 0 0 0 -3.4454 -2.0722 0.0599 F 0 0 0 0 0 0 0 0 0 -2.2142 -3.9015 0.6575 F 0 0 0 0 0 0 0 0 0 -2.6587 -3.4939 -1.5461 F 0 0 0 0 0 0 0 0 0 1.9384 1.3124 1.0548 O 0 0 0 0 0 0 0 0 0 1.1484 -4.6906 -1.3501 O 0 5 0 0 0 0 0 0 0 -0.9206 -4.8093 -0.9556 O 0 0 0 0 0 0 0 0 0 -0.0169 1.3950 0.0097 N 0 0 0 0 0 0 0 0 0 0.1012 -4.1517 -1.0396 N 0 3 0 0 0 0 0 0 0 1.0493 3.4834 0.7974 C 0 0 0 0 0 0 0 0 0 0.0124 0.0204 -0.2500 C 0 0 0 0 0 0 0 0 0 1.0233 1.9859 0.6305 C 0 0 0 0 0 0 0 0 0 -1.1193 -2.0874 -0.4121 C 0 0 0 0 0 0 0 0 0 -1.1515 -0.7306 -0.1546 C 0 0 0 0 0 0 0 0 0 2.3293 3.8929 1.5288 C 0 0 0 0 0 0 0 0 0 1.0127 4.1507 -0.5790 C 0 0 0 0 0 0 0 0 0 0.0702 -2.6976 -0.7644 C 0 0 0 0 0 0 0 0 0 1.2048 -0.5947 -0.6093 C 0 0 0 0 0 0 0 0 0 1.2303 -1.9514 -0.8654 C 0 0 0 0 0 0 0 0 0 -2.3821 -2.9034 -0.3083 C 0 0 0 0 0 0 0 0 0 0.1824 3.7995 1.3775 H 0 0 0 0 0 0 0 0 0 -0.7841 1.9234 -0.2606 H 0 0 0 0 0 0 0 0 0 -2.0810 -0.2546 0.1209 H 0 0 0 0 0 0 0 0 0 3.1963 3.5768 0.9486 H 0 0 0 0 0 0 0 0 0 2.3482 4.9760 1.6495 H 0 0 0 0 0 0 0 0 0 2.3554 3.4175 2.5093 H 0 0 0 0 0 0 0 0 0 0.1009 3.8590 -1.1000 H 0 0 0 0 0 0 0 0 0 1.0316 5.2338 -0.4583 H 0 0 0 0 0 0 0 0 0 1.8797 3.8346 -1.1592 H 0 0 0 0 0 0 0 0 0 2.1109 -0.0124 -0.6887 H 0 0 0 0 0 0 0 0 0 2.1580 -2.4310 -1.1405 H 0 0 0 0 0 0 0 0 0 1 19 1 0 2 0 0 2 19 1 0 2 0 0 3 19 1 0 2 0 0 4 11 2 0 2 0 0 5 8 1 0 2 0 0 6 8 2 0 2 0 0 7 10 1 0 2 0 0 7 11 1 0 2 0 0 7 21 1 0 2 0 0 8 16 1 0 2 0 0 9 11 1 0 2 0 0 9 14 1 0 2 0 0 9 15 1 0 2 0 0 9 20 1 0 2 0 0 10 13 2 0 2 0 0 10 17 1 0 2 0 0 12 13 1 0 2 0 0 12 16 2 0 2 0 0 12 19 1 0 2 0 0 13 22 1 0 2 0 0 14 23 1 0 2 0 0 14 24 1 0 2 0 0 14 25 1 0 2 0 0 15 26 1 0 2 0 0 15 27 1 0 2 0 0 15 28 1 0 2 0 0 16 18 1 0 2 0 0 17 18 2 0 2 0 0 17 29 1 0 2 0 0 18 30 1 0 2 0 0 M END > FLUTAMIDE > 519 $$$$ edesign 42 43 0 0 0 0 0 0 0 0999 -0.0184 1.5028 0.0103 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1853 -0.7033 1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2025 -0.6850 -1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4170 2.0324 -0.0006 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4001 3.4956 0.1282 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0391 -2.7702 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5042 6.5327 2.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 -2.0846 1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 -2.0663 -1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 1.9761 -1.1474 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0698 5.8016 1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4274 6.2520 3.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3567 6.4513 1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1400 6.0860 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2114 5.8923 2.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6929 3.8834 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 6.8923 3.0934 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -4.1291 -0.0209 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7435 5.4039 0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0940 1.6440 -1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5286 1.8543 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 -0.1692 2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3445 -0.1366 -2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9699 1.6006 0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3790 3.8689 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3127 -2.6304 2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3810 -2.5977 -2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2268 1.6437 -1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5398 6.3144 4.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1923 6.6736 0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0248 6.0221 -0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3728 5.6737 3.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 3.4097 1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4983 3.5615 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6898 7.8555 3.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9742 -4.3975 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9381 5.7257 1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6257 5.8775 -0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5411 2.0757 -2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1166 2.0213 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1065 0.5582 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 1 22 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 9 1 0 0 0 0 3 23 1 0 0 0 0 4 10 2 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 5 25 1 0 0 0 0 6 17 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 7 9 2 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 8 13 2 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 20 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 15 2 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 20 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > RITODRINE > DISCONTINUED > 520 $$$$ edesign 35 36 0 0 0 0 0 0 0 0999 V2000 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.2549 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4050 2.6661 -3.5386 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8471 5.3799 -3.9461 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 1.8620 -1.3139 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6859 4.1432 -0.7448 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1104 2.9587 4.8232 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 5.8251 -2.0138 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 1.8752 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1567 3.2054 -1.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8324 0.9825 2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7573 3.1248 2.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9049 3.5927 -2.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 1.3386 3.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4765 3.4874 3.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3811 2.5951 3.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1258 4.9523 -2.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9182 5.4196 -0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7021 2.3101 -3.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8907 6.8062 -3.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 1.1845 -1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 0.0058 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0536 3.8179 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2543 0.6410 3.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 4.4633 3.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5217 6.1556 -0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7391 2.3335 5.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9882 3.8364 5.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3360 3.1965 -3.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1446 1.5663 -3.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6152 1.8961 -2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8761 7.2032 -3.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4631 7.1977 -4.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3662 7.1059 -2.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 4 14 1 0 0 0 0 4 20 1 0 0 0 0 5 18 1 0 0 0 0 5 21 1 0 0 0 0 6 11 1 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 19 2 0 0 0 0 8 17 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 18 2 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 16 2 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 19 27 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > SULFADOXINE > DISCONTINUED > 521 $$$$ edesign 22 22 0 0 0 0 0 0 0 0999 0.0576 1.4817 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2016 5.5492 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3057 3.4190 0.0194 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3347 6.1057 0.5132 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0322 1.5864 0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3262 0.7419 -1.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1364 4.1899 -0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2493 2.1433 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 6.3208 0.0489 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7102 2.5020 2.0556 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8760 0.6050 -2.7805 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5098 0.2293 -0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5502 0.1206 -1.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2513 0.9594 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3807 7.0638 0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7192 3.7655 -0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 1.5661 -0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7546 5.9194 -0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9001 7.2662 0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4654 -0.2590 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7593 -0.4511 -2.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0055 1.0396 1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 7 1 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 8 2 0 0 0 0 3 7 1 0 0 0 0 4 15 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 11 1 0 0 0 0 6 13 2 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > GUANABENZ > 522 $$$$ edesign 55 57 0 0 0 0 0 0 0 0 0 -0.1821 1.6912 0.6450 S 0 0 0 0 0 0 0 0 0 0.8175 -1.1647 -1.9771 O 0 0 0 0 0 0 0 0 0 -0.1580 1.1375 -2.9542 O 0 0 0 0 0 0 0 0 0 -5.0095 -1.9701 -1.6541 O 0 0 0 0 0 0 0 0 0 2.9279 -1.0748 -2.6264 O 0 0 0 0 0 0 0 0 0 1.2829 2.4005 -1.8562 N 0 0 0 0 0 0 0 0 0 -0.1312 5.4609 -3.4614 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0.9605 0.0499 -1.1944 C 0 0 0 0 0 0 0 0 0 0.6578 1.2353 -2.0619 C 0 0 0 0 0 0 0 0 0 1.1765 3.4884 -2.8317 C 0 0 0 0 0 0 0 0 0 2.0436 2.5589 -0.6859 C 0 0 0 0 0 0 0 0 0 -1.3387 -0.5302 -0.4414 C 0 0 0 0 0 0 0 0 0 1.4893 2.2425 0.5512 C 0 0 0 0 0 0 0 0 0 -0.0245 4.3701 -2.4833 C 0 0 0 0 0 0 0 0 0 3.3471 3.0226 -0.7613 C 0 0 0 0 0 0 0 0 0 2.2508 2.3652 1.7037 C 0 0 0 0 0 0 0 0 0 -1.7466 -1.7934 -0.0545 C 0 0 0 0 0 0 0 0 0 -2.1612 0.2533 -1.2296 C 0 0 0 0 0 0 0 0 0 4.0990 3.1510 0.3931 C 0 0 0 0 0 0 0 0 0 3.5552 2.8176 1.6197 C 0 0 0 0 0 0 0 0 0 -2.9754 -2.2779 -0.4593 C 0 0 0 0 0 0 0 0 0 -3.3909 -0.2266 -1.6370 C 0 0 0 0 0 0 0 0 0 -0.6925 4.8760 -4.6864 C 0 0 0 0 0 0 0 0 0 -1.1366 6.3972 -2.9415 C 0 0 0 0 0 0 0 0 0 -3.8003 -1.4958 -1.2546 C 0 0 0 0 0 0 0 0 0 1.8656 -1.6493 -2.6616 C 0 0 0 0 0 0 0 0 0 1.7172 -2.9099 -3.4739 C 0 0 0 0 0 0 0 0 0 -5.6125 -0.9469 -2.4488 C 0 0 0 0 0 0 0 0 0 0.4150 -0.6499 0.7769 H 0 0 0 0 0 0 0 0 0 1.9853 0.1241 -0.8306 H 0 0 0 0 0 0 0 0 0 2.0864 4.0880 -2.8079 H 0 0 0 0 0 0 0 0 0 1.0429 3.0701 -3.8293 H 0 0 0 0 0 0 0 0 0 0.1091 4.7883 -1.4857 H 0 0 0 0 0 0 0 0 0 -0.9344 3.7705 -2.5071 H 0 0 0 0 0 0 0 0 0 3.7749 3.2831 -1.7181 H 0 0 0 0 0 0 0 0 0 1.8267 2.1089 2.6634 H 0 0 0 0 0 0 0 0 0 -1.1039 -2.4020 0.5643 H 0 0 0 0 0 0 0 0 0 -1.8422 1.2414 -1.5268 H 0 0 0 0 0 0 0 0 0 5.1152 3.5122 0.3356 H 0 0 0 0 0 0 0 0 0 4.1510 2.9111 2.5156 H 0 0 0 0 0 0 0 0 0 -3.2934 -3.2648 -0.1572 H 0 0 0 0 0 0 0 0 0 -4.0332 0.3859 -2.2524 H 0 0 0 0 0 0 0 0 0 -0.7915 5.6508 -5.4467 H 0 0 0 0 0 0 0 0 0 -0.0296 4.0915 -5.0514 H 0 0 0 0 0 0 0 0 0 -1.6730 4.4518 -4.4703 H 0 0 0 0 0 0 0 0 0 -0.8133 6.7760 -1.9719 H 0 0 0 0 0 0 0 0 0 -1.2522 7.2290 -3.6364 H 0 0 0 0 0 0 0 0 0 -2.0904 5.8814 -2.8304 H 0 0 0 0 0 0 0 0 0 0.9506 -2.7637 -4.2349 H 0 0 0 0 0 0 0 0 0 2.6663 -3.1460 -3.9550 H 0 0 0 0 0 0 0 0 0 1.4273 -3.7319 -2.8194 H 0 0 0 0 0 0 0 0 0 -5.7298 -0.0436 -1.8502 H 0 0 0 0 0 0 0 0 0 -4.9775 -0.7331 -3.3086 H 0 0 0 0 0 0 0 0 0 -6.5901 -1.2836 -2.7939 H 0 0 0 0 0 0 0 0 0 1 8 1 0 2 0 0 1 14 1 0 2 0 0 9 2 1 0 2 0 0 2 27 1 0 2 0 0 3 10 2 0 2 0 0 4 26 1 0 2 0 0 4 29 1 0 2 0 0 5 27 2 0 2 0 0 6 10 1 0 2 0 0 6 11 1 0 2 0 0 6 12 1 0 2 0 0 7 15 1 0 2 0 0 7 24 1 0 2 0 0 7 25 1 0 2 0 0 8 9 1 0 2 0 0 8 13 1 0 2 0 0 8 30 1 0 2 0 0 9 10 1 0 2 0 0 9 31 1 0 2 0 0 11 15 1 0 2 0 0 11 32 1 0 2 0 0 11 33 1 0 2 0 0 12 14 1 0 2 0 0 12 16 2 0 2 0 0 13 18 2 0 2 0 0 13 19 1 0 2 0 0 14 17 2 0 2 0 0 15 34 1 0 2 0 0 15 35 1 0 2 0 0 16 20 1 0 2 0 0 16 36 1 0 2 0 0 17 21 1 0 2 0 0 17 37 1 0 2 0 0 18 22 1 0 2 0 0 18 38 1 0 2 0 0 19 23 2 0 2 0 0 19 39 1 0 2 0 0 20 21 2 0 2 0 0 20 40 1 0 2 0 0 21 41 1 0 2 0 0 22 26 2 0 2 0 0 22 42 1 0 2 0 0 23 26 1 0 2 0 0 23 43 1 0 2 0 0 24 44 1 0 2 0 0 24 45 1 0 2 0 0 24 46 1 0 2 0 0 25 47 1 0 2 0 0 25 48 1 0 2 0 0 25 49 1 0 2 0 0 27 28 1 0 2 0 0 28 50 1 0 2 0 0 28 51 1 0 2 0 0 28 52 1 0 2 0 0 29 53 1 0 2 0 0 29 54 1 0 2 0 0 29 55 1 0 2 0 0 M END > DILTIAZEM > 523 $$$$ edesign 34 34 0 0 0 0 0 0 0 0 0 1.5514 8.2960 -2.3086 Cl 0 0 0 0 0 0 0 0 0 -0.8462 3.9219 -0.5191 O 0 0 0 0 0 0 0 0 0 -0.4472 1.3315 -0.0791 N 0 0 0 0 0 0 0 0 0 -0.0919 0.2908 -1.0531 C 0 0 0 0 0 0 0 0 0 0.7099 2.2313 0.0184 C 0 0 0 0 0 0 0 0 0 1.0963 -0.5164 -0.5263 C 0 0 0 0 0 0 0 0 0 -1.2876 -0.6401 -1.2639 C 0 0 0 0 0 0 0 0 0 0.2859 0.9451 -2.3836 C 0 0 0 0 0 0 0 0 0 1.1650 2.3206 1.4764 C 0 0 0 0 0 0 0 0 0 0.3226 3.6026 -0.4719 C 0 0 0 0 0 0 0 0 0 1.3630 4.5544 -0.8935 C 0 0 0 0 0 0 0 0 0 1.0075 5.8276 -1.3489 C 0 0 0 0 0 0 0 0 0 2.7126 4.1918 -0.8350 C 0 0 0 0 0 0 0 0 0 1.9893 6.7146 -1.7420 C 0 0 0 0 0 0 0 0 0 3.6819 5.0886 -1.2310 C 0 0 0 0 0 0 0 0 0 3.3230 6.3455 -1.6859 C 0 0 0 0 0 0 0 0 0 -1.1977 1.8676 -0.4884 H 0 0 0 0 0 0 0 0 0 1.5244 1.8433 -0.5933 H 0 0 0 0 0 0 0 0 0 0.8713 -0.8825 0.4754 H 0 0 0 0 0 0 0 0 0 1.2835 -1.3617 -1.1885 H 0 0 0 0 0 0 0 0 0 1.9806 0.1198 -0.4904 H 0 0 0 0 0 0 0 0 0 -2.1341 -0.0650 -1.6392 H 0 0 0 0 0 0 0 0 0 -1.0239 -1.4123 -1.9866 H 0 0 0 0 0 0 0 0 0 -1.5567 -1.1062 -0.3161 H 0 0 0 0 0 0 0 0 0 1.2071 1.5145 -2.2599 H 0 0 0 0 0 0 0 0 0 0.4344 0.1733 -3.1388 H 0 0 0 0 0 0 0 0 0 -0.5148 1.6137 -2.6999 H 0 0 0 0 0 0 0 0 0 1.9677 3.0531 1.5622 H 0 0 0 0 0 0 0 0 0 0.3257 2.6266 2.1009 H 0 0 0 0 0 0 0 0 0 1.5259 1.3459 1.8048 H 0 0 0 0 0 0 0 0 0 -0.0323 6.1161 -1.3934 H 0 0 0 0 0 0 0 0 0 2.9948 3.2116 -0.4800 H 0 0 0 0 0 0 0 0 0 4.7243 4.8096 -1.1862 H 0 0 0 0 0 0 0 0 0 4.0871 7.0434 -1.9950 H 0 0 0 0 0 0 0 0 0 1 14 1 0 2 0 0 2 10 2 0 2 0 0 3 4 1 0 2 0 0 3 5 1 0 2 0 0 3 17 1 0 2 0 0 4 6 1 0 2 0 0 4 7 1 0 2 0 0 4 8 1 0 2 0 0 5 9 1 0 2 0 0 5 10 1 0 2 0 0 5 18 1 0 2 0 0 6 19 1 0 2 0 0 6 20 1 0 2 0 0 6 21 1 0 2 0 0 7 22 1 0 2 0 0 7 23 1 0 2 0 0 7 24 1 0 2 0 0 8 25 1 0 2 0 0 8 26 1 0 2 0 0 8 27 1 0 2 0 0 9 28 1 0 2 0 0 9 29 1 0 2 0 0 9 30 1 0 2 0 0 10 11 1 0 2 0 0 11 12 2 0 2 0 0 11 13 1 0 2 0 0 12 14 1 0 2 0 0 12 31 1 0 2 0 0 13 15 2 0 2 0 0 13 32 1 0 2 0 0 14 16 2 0 2 0 0 15 16 1 0 2 0 0 15 33 1 0 2 0 0 16 34 1 0 2 0 0 M END > BUPROPION > 524 $$$$ edesign 27 28 0 0 0 0 0 0 0 0999 V2000 -0.0169 1.3953 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1363 2.0740 0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3367 1.7570 0.0188 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3756 0.0885 -0.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2865 -0.4239 0.0121 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2531 -0.6641 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 1.4490 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0763 0.6099 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3171 -1.8816 -0.0207 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8601 3.1253 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4491 2.1873 -0.0201 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2886 3.0889 0.0366 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7476 3.9124 1.2754 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2660 4.4782 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7363 4.4459 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2450 -0.3417 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1554 0.5669 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 3.6434 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5148 3.6531 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3098 1.7403 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4059 3.1564 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7132 3.9521 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6462 3.9011 -0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6081 5.5099 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3574 4.9471 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3670 4.9568 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 8 12 1 0 0 0 0 9 18 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 M END > ACYCLOVIR > 525 $$$$ edesign 36 38 0 0 0 0 0 0 0 0 0 3.6866 -5.6845 -1.2312 Cl 0 0 0 0 0 0 0 0 0 8.4006 -4.2275 -3.4333 Cl 0 0 0 0 0 0 0 0 0 -0.6700 -0.1471 -1.4311 Cl 0 0 0 0 0 0 0 0 0 0.9874 2.4654 -0.7013 S 0 0 0 0 0 0 0 0 0 3.4763 -1.5376 0.0861 O 0 0 0 0 0 0 0 0 0 2.7055 -3.2901 2.2623 N 0 0 0 0 0 0 0 0 0 1.2791 -2.4220 3.6291 N 0 0 0 0 0 0 0 0 0 3.6637 -2.9534 0.0374 C 0 0 0 0 0 0 0 0 0 3.9099 -3.4842 1.4511 C 0 0 0 0 0 0 0 0 0 4.8515 -3.2732 -0.8332 C 0 0 0 0 0 0 0 0 0 2.1589 -1.2783 -0.4032 C 0 0 0 0 0 0 0 0 0 4.9415 -4.5059 -1.4547 C 0 0 0 0 0 0 0 0 0 5.8481 -2.3326 -1.0152 C 0 0 0 0 0 0 0 0 0 1.6350 -4.1392 2.3428 C 0 0 0 0 0 0 0 0 0 1.9189 0.2091 -0.4357 C 0 0 0 0 0 0 0 0 0 2.4468 -2.2429 3.0747 C 0 0 0 0 0 0 0 0 0 6.0320 -4.7993 -2.2539 C 0 0 0 0 0 0 0 0 0 6.9376 -2.6252 -1.8135 C 0 0 0 0 0 0 0 0 0 7.0316 -3.8600 -2.4311 C 0 0 0 0 0 0 0 0 0 0.7572 -3.5796 3.1972 C 0 0 0 0 0 0 0 0 0 2.9047 1.0885 -0.0274 C 0 0 0 0 0 0 0 0 0 0.7325 0.7062 -0.8665 C 0 0 0 0 0 0 0 0 0 2.6565 2.4200 -0.0697 C 0 0 0 0 0 0 0 0 0 2.7721 -3.4239 -0.3772 H 0 0 0 0 0 0 0 0 0 4.7426 -2.9443 1.9020 H 0 0 0 0 0 0 0 0 0 4.1488 -4.5467 1.4038 H 0 0 0 0 0 0 0 0 0 2.0586 -1.6846 -1.4096 H 0 0 0 0 0 0 0 0 0 1.4280 -1.7500 0.2536 H 0 0 0 0 0 0 0 0 0 5.7751 -1.3687 -0.5337 H 0 0 0 0 0 0 0 0 0 1.5168 -5.0775 1.8212 H 0 0 0 0 0 0 0 0 0 3.0985 -1.3975 3.2388 H 0 0 0 0 0 0 0 0 0 6.1029 -5.7617 -2.7390 H 0 0 0 0 0 0 0 0 0 7.7159 -1.8900 -1.9553 H 0 0 0 0 0 0 0 0 0 -0.1991 -3.9910 3.4846 H 0 0 0 0 0 0 0 0 0 3.8583 0.7197 0.3204 H 0 0 0 0 0 0 0 0 0 3.3016 3.2410 0.2065 H 0 0 0 0 0 0 0 0 0 1 12 1 0 2 0 0 2 19 1 0 2 0 0 3 22 1 0 2 0 0 4 22 1 0 2 0 0 4 23 1 0 2 0 0 5 8 1 0 2 0 0 5 11 1 0 2 0 0 6 9 1 0 2 0 0 6 14 1 0 2 0 0 6 16 1 0 2 0 0 7 16 2 0 2 0 0 7 20 1 0 2 0 0 8 9 1 0 2 0 0 8 10 1 0 2 0 0 8 24 1 0 2 0 0 9 25 1 0 2 0 0 9 26 1 0 2 0 0 10 12 2 0 2 0 0 10 13 1 0 2 0 0 11 15 1 0 2 0 0 11 27 1 0 2 0 0 11 28 1 0 2 0 0 12 17 1 0 2 0 0 13 18 2 0 2 0 0 13 29 1 0 2 0 0 14 20 2 0 2 0 0 14 30 1 0 2 0 0 15 21 1 0 2 0 0 15 22 2 0 2 0 0 16 31 1 0 2 0 0 17 19 2 0 2 0 0 17 32 1 0 2 0 0 18 19 1 0 2 0 0 18 33 1 0 2 0 0 20 34 1 0 2 0 0 21 23 2 0 2 0 0 21 35 1 0 2 0 0 23 36 1 0 2 0 0 M END > TIOCONAZOLE > 526 $$$$ edesign 38 39 0 0 0 0 0 0 0 0999 V2000 2.2092 1.5447 -0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2265 1.4605 0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0828 -4.6742 1.8155 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0178 1.4608 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2655 3.4514 0.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0864 4.5397 0.0061 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1476 5.5184 0.0296 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0228 -0.5218 1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0435 -2.0516 1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1213 3.5525 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1474 2.1412 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 4.2068 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1965 2.1068 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0642 -2.5693 2.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4403 5.7219 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5707 4.1167 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5376 4.3397 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0846 -4.0761 2.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1073 -4.8366 4.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8878 -0.3767 -0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8920 -0.3525 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9126 -0.1491 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8671 -0.1733 1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8463 -2.4242 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 -2.4000 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 -2.1966 3.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8257 -2.2209 3.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9171 6.6910 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9018 4.2905 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2948 3.4843 0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4864 5.0701 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8880 4.2954 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0238 5.1691 0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7808 3.4059 0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1199 -5.9070 3.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9991 -4.5642 4.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7807 -4.5884 4.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 2 0 0 0 0 3 19 2 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 7 13 1 0 0 0 0 7 16 2 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 15 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > PENTOXIFYLLINE > 527 $$$$ edesign 34 34 0 0 0 0 0 0 0 0 0 3.3708 7.5457 2.2366 Cl 0 0 0 0 0 0 0 0 0 -0.2057 3.9121 0.7913 O 0 0 0 0 0 0 0 0 0 -0.4952 1.4156 -0.0276 N 0 0 0 0 0 0 0 0 0 -0.3173 0.4601 1.0739 C 0 0 0 0 0 0 0 0 0 0.8098 2.0530 -0.2484 C 0 0 0 0 0 0 0 0 0 0.2714 1.1835 2.2867 C 0 0 0 0 0 0 0 0 0 -1.6721 -0.1442 1.4486 C 0 0 0 0 0 0 0 0 0 0.6340 -0.6544 0.6335 C 0 0 0 0 0 0 0 0 0 1.0434 2.2298 -1.7501 C 0 0 0 0 0 0 0 0 0 0.8311 3.4007 0.4254 C 0 0 0 0 0 0 0 0 0 2.1102 4.0964 0.6394 C 0 0 0 0 0 0 0 0 0 2.1339 5.3470 1.2642 C 0 0 0 0 0 0 0 0 0 3.3088 3.5071 0.2239 C 0 0 0 0 0 0 0 0 0 3.3378 5.9927 1.4616 C 0 0 0 0 0 0 0 0 0 4.5035 4.1643 0.4281 C 0 0 0 0 0 0 0 0 0 4.5195 5.4044 1.0424 C 0 0 0 0 0 0 0 0 0 -0.6958 0.8720 -0.8536 H 0 0 0 0 0 0 0 0 0 1.5963 1.4250 0.1702 H 0 0 0 0 0 0 0 0 0 -0.3500 2.0446 2.5330 H 0 0 0 0 0 0 0 0 0 0.3016 0.5021 3.1369 H 0 0 0 0 0 0 0 0 0 1.2820 1.5194 2.0541 H 0 0 0 0 0 0 0 0 0 -2.0915 -0.6597 0.5846 H 0 0 0 0 0 0 0 0 0 -1.5401 -0.8533 2.2658 H 0 0 0 0 0 0 0 0 0 -2.3498 0.6497 1.7623 H 0 0 0 0 0 0 0 0 0 1.6290 -0.2399 0.4718 H 0 0 0 0 0 0 0 0 0 0.6807 -1.4195 1.4085 H 0 0 0 0 0 0 0 0 0 0.2700 -1.0978 -0.2933 H 0 0 0 0 0 0 0 0 0 0.9830 1.2600 -2.2439 H 0 0 0 0 0 0 0 0 0 0.2831 2.8944 -2.1603 H 0 0 0 0 0 0 0 0 0 2.0307 2.6611 -1.9159 H 0 0 0 0 0 0 0 0 0 1.2129 5.8066 1.5911 H 0 0 0 0 0 0 0 0 0 3.2985 2.5394 -0.2553 H 0 0 0 0 0 0 0 0 0 5.4295 3.7102 0.1076 H 0 0 0 0 0 0 0 0 0 5.4586 5.9143 1.1991 H 0 0 0 0 0 0 0 0 0 1 14 1 0 2 0 0 2 10 2 0 2 0 0 3 4 1 0 2 0 0 3 5 1 0 2 0 0 3 17 1 0 2 0 0 4 6 1 0 2 0 0 4 7 1 0 2 0 0 4 8 1 0 2 0 0 5 9 1 0 2 0 0 5 10 1 0 2 0 0 5 18 1 0 2 0 0 6 19 1 0 2 0 0 6 20 1 0 2 0 0 6 21 1 0 2 0 0 7 22 1 0 2 0 0 7 23 1 0 2 0 0 7 24 1 0 2 0 0 8 25 1 0 2 0 0 8 26 1 0 2 0 0 8 27 1 0 2 0 0 9 28 1 0 2 0 0 9 29 1 0 2 0 0 9 30 1 0 2 0 0 10 11 1 0 2 0 0 11 12 2 0 2 0 0 11 13 1 0 2 0 0 12 14 1 0 2 0 0 12 31 1 0 2 0 0 13 15 2 0 2 0 0 13 32 1 0 2 0 0 14 16 2 0 2 0 0 15 16 1 0 2 0 0 15 33 1 0 2 0 0 16 34 1 0 2 0 0 M END > BUPROPION > 528 $$$$ edesign 36 39 0 0 0 0 0 0 0 0999 V2000 0.4539 -4.6258 0.3586 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 -0.4580 -3.5120 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0653 1.2531 0.0719 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5717 1.0297 -1.3832 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9083 3.2399 0.1528 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0690 -0.1372 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9633 2.1479 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0533 -0.7914 -0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 1.7924 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9669 -0.0931 -1.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2152 1.9695 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4259 3.3765 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8097 -0.8746 0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 -2.1862 -0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2258 -0.7611 -2.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6084 1.3980 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6966 -2.2467 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2995 -2.9006 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 -0.9166 -3.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5032 -1.2331 -3.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 -1.5416 -5.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7384 -1.8547 -4.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7109 -2.0118 -5.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7393 1.1847 0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0199 2.7018 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 4.3096 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5859 -0.3684 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9411 -2.7034 -1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8923 1.2403 1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3066 2.0935 -0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6340 0.4469 -0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3841 -2.8115 1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3068 -1.1117 -2.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6465 -1.6631 -5.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7275 -2.2199 -4.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9014 -2.4997 -6.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 26 1 0 0 0 0 13 17 2 0 0 0 0 13 27 1 0 0 0 0 14 18 2 0 0 0 0 14 28 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 21 23 1 0 0 0 0 21 34 1 0 0 0 0 22 23 2 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > MIDAZOLAM > 529 $$$$ edesign 50 50 0 0 0 0 0 0 0 0 0 2.0636 1.6724 -2.8899 O 0 0 0 0 0 0 0 0 0 2.8184 -0.4034 -2.6211 O 0 0 0 0 0 0 0 0 0 4.5868 -9.2201 1.6501 C 0 0 0 0 0 0 0 0 0 5.6414 -10.3262 1.5768 C 0 0 0 0 0 0 0 0 0 6.9473 -9.7203 1.0484 C 0 0 0 0 0 0 0 0 0 4.5325 -8.4713 0.3503 C 0 0 0 0 0 0 0 0 0 6.7428 -9.3265 -0.4160 C 0 0 0 0 0 0 0 0 0 5.4882 -8.5155 -0.5624 C 0 0 0 0 0 0 0 0 0 3.2183 -9.8422 1.9347 C 0 0 0 0 0 0 0 0 0 4.9453 -8.2515 2.7789 C 0 0 0 0 0 0 0 0 0 3.3917 -7.6718 0.0861 C 0 0 0 0 0 0 0 0 0 5.3075 -7.7063 -1.8209 C 0 0 0 0 0 0 0 0 0 3.5359 -6.3446 -0.1657 C 0 0 0 0 0 0 0 0 0 2.4219 -5.5765 -0.5493 C 0 0 0 0 0 0 0 0 0 1.0683 -6.2257 -0.6809 C 0 0 0 0 0 0 0 0 0 2.5666 -4.2439 -0.8021 C 0 0 0 0 0 0 0 0 0 1.4382 -3.4537 -1.0677 C 0 0 0 0 0 0 0 0 0 1.5902 -2.1443 -1.4245 C 0 0 0 0 0 0 0 0 0 0.4619 -1.3542 -1.6901 C 0 0 0 0 0 0 0 0 0 -0.9195 -1.9157 -1.4722 C 0 0 0 0 0 0 0 0 0 0.6152 -0.0778 -2.1456 C 0 0 0 0 0 0 0 0 0 1.8841 0.3751 -2.5602 C 0 0 0 0 0 0 0 0 0 5.8064 -10.7412 2.5711 H 0 0 0 0 0 0 0 0 0 5.3023 -11.1113 0.9010 H 0 0 0 0 0 0 0 0 0 7.2039 -8.8368 1.6330 H 0 0 0 0 0 0 0 0 0 7.7481 -10.4562 1.1211 H 0 0 0 0 0 0 0 0 0 7.5953 -8.7374 -0.7543 H 0 0 0 0 0 0 0 0 0 6.6642 -10.2272 -1.0248 H 0 0 0 0 0 0 0 0 0 3.2773 -10.4537 2.8351 H 0 0 0 0 0 0 0 0 0 2.4828 -9.0510 2.0804 H 0 0 0 0 0 0 0 0 0 2.9198 -10.4650 1.0914 H 0 0 0 0 0 0 0 0 0 5.9226 -7.8106 2.5827 H 0 0 0 0 0 0 0 0 0 4.1950 -7.4626 2.8327 H 0 0 0 0 0 0 0 0 0 4.9735 -8.7912 3.7255 H 0 0 0 0 0 0 0 0 0 2.4081 -8.1179 0.0850 H 0 0 0 0 0 0 0 0 0 5.7406 -6.7158 -1.6813 H 0 0 0 0 0 0 0 0 0 5.8069 -8.2076 -2.6500 H 0 0 0 0 0 0 0 0 0 4.2445 -7.6103 -2.0416 H 0 0 0 0 0 0 0 0 0 4.5059 -5.8793 -0.0714 H 0 0 0 0 0 0 0 0 0 0.5165 -6.1078 0.2517 H 0 0 0 0 0 0 0 0 0 0.5156 -5.7523 -1.4924 H 0 0 0 0 0 0 0 0 0 1.1936 -7.2867 -0.8972 H 0 0 0 0 0 0 0 0 0 3.5499 -3.7972 -0.7978 H 0 0 0 0 0 0 0 0 0 0.4493 -3.8809 -0.9900 H 0 0 0 0 0 0 0 0 0 2.5791 -1.7171 -1.5023 H 0 0 0 0 0 0 0 0 0 -1.6630 -1.1616 -1.7301 H 0 0 0 0 0 0 0 0 0 -1.0585 -2.7937 -2.1029 H 0 0 0 0 0 0 0 0 0 -1.0360 -2.1979 -0.4258 H 0 0 0 0 0 0 0 0 0 -0.2357 0.5860 -2.1887 H 0 0 0 0 0 0 0 0 0 2.9920 1.7708 -3.1420 H 0 0 0 0 0 0 0 0 0 1 22 1 0 2 0 0 1 50 1 0 2 0 0 2 22 2 0 2 0 0 3 4 1 0 2 0 0 3 6 1 0 2 0 0 3 9 1 0 2 0 0 3 10 1 0 2 0 0 4 5 1 0 2 0 0 4 23 1 0 2 0 0 4 24 1 0 2 0 0 5 7 1 0 2 0 0 5 25 1 0 2 0 0 5 26 1 0 2 0 0 6 8 2 0 2 0 0 6 11 1 0 2 0 0 7 8 1 0 2 0 0 7 27 1 0 2 0 0 7 28 1 0 2 0 0 8 12 1 0 2 0 0 9 29 1 0 2 0 0 9 30 1 0 2 0 0 9 31 1 0 2 0 0 10 32 1 0 2 0 0 10 33 1 0 2 0 0 10 34 1 0 2 0 0 11 13 2 0 2 0 0 11 35 1 0 2 0 0 12 36 1 0 2 0 0 12 37 1 0 2 0 0 12 38 1 0 2 0 0 13 14 1 0 2 0 0 13 39 1 0 2 0 0 14 15 1 0 2 0 0 14 16 2 0 2 0 0 15 40 1 0 2 0 0 15 41 1 0 2 0 0 15 42 1 0 2 0 0 16 17 1 0 2 0 0 16 43 1 0 2 0 0 17 18 2 0 2 0 0 17 44 1 0 2 0 0 18 19 1 0 2 0 0 18 45 1 0 2 0 0 19 20 1 0 2 0 0 19 21 2 0 2 0 0 20 46 1 0 2 0 0 20 47 1 0 2 0 0 20 48 1 0 2 0 0 21 22 1 0 2 0 0 21 49 1 0 2 0 0 M END > ISOTRETINOIN > 530 $$$$ edesign 51 54 0 0 0 0 0 0 0 0 0 0.0919 1.0164 -0.0799 O 0 0 0 0 0 0 0 0 0 -8.2724 -5.3056 -0.7231 O 0 0 0 0 0 0 0 0 0 -1.6821 -0.6356 -0.1342 C 0 0 0 0 0 0 0 0 0 -1.7738 -2.0375 0.5260 C 0 0 0 0 0 0 0 0 0 -3.2153 -2.2376 0.9576 C 0 0 0 0 0 0 0 0 0 -4.0814 -2.2495 -0.3105 C 0 0 0 0 0 0 0 0 0 -0.1802 -0.3805 -0.2091 C 0 0 0 0 0 0 0 0 0 -2.4212 -0.7148 -1.4562 C 0 0 0 0 0 0 0 0 0 -0.7501 -1.9135 1.6600 C 0 0 0 0 0 0 0 0 0 -3.9006 -0.9770 -1.1325 C 0 0 0 0 0 0 0 0 0 -5.5570 -2.3888 0.0835 C 0 0 0 0 0 0 0 0 0 0.4272 -1.1583 0.9849 C 0 0 0 0 0 0 0 0 0 -3.3580 -3.5846 1.6722 C 0 0 0 0 0 0 0 0 0 -2.3408 0.4079 0.7704 C 0 0 0 0 0 0 0 0 0 -4.7996 -3.7470 2.1589 C 0 0 0 0 0 0 0 0 0 -5.7359 -3.5781 0.9764 C 0 0 0 0 0 0 0 0 0 -6.4097 -2.4241 -1.1723 C 0 0 0 0 0 0 0 0 0 -2.3701 1.7590 0.0531 C 0 0 0 0 0 0 0 0 0 0.3609 -0.8893 -1.4800 C 0 0 0 0 0 0 0 0 0 -7.8093 -2.9681 -0.8884 C 0 0 0 0 0 0 0 0 0 -6.6899 -4.4923 0.8033 C 0 0 0 0 0 0 0 0 0 -7.6454 -4.3563 -0.3014 C 0 0 0 0 0 0 0 0 0 0.7924 -1.2951 -2.4936 C 0 0 0 0 0 0 0 0 0 -1.4796 -2.8119 -0.1823 H 0 0 0 0 0 0 0 0 0 -3.5247 -1.4232 1.6127 H 0 0 0 0 0 0 0 0 0 -3.8043 -3.1087 -0.9212 H 0 0 0 0 0 0 0 0 0 -2.3202 0.2272 -1.9952 H 0 0 0 0 0 0 0 0 0 -2.0218 -1.5321 -2.0566 H 0 0 0 0 0 0 0 0 0 -1.1584 -1.3314 2.4862 H 0 0 0 0 0 0 0 0 0 -0.4314 -2.8984 2.0012 H 0 0 0 0 0 0 0 0 0 -4.4567 -1.0742 -2.0650 H 0 0 0 0 0 0 0 0 0 -4.2969 -0.1313 -0.5704 H 0 0 0 0 0 0 0 0 0 -5.8402 -1.4989 0.6456 H 0 0 0 0 0 0 0 0 0 1.1723 -1.8694 0.6280 H 0 0 0 0 0 0 0 0 0 0.8808 -0.4638 1.6920 H 0 0 0 0 0 0 0 0 0 -3.1143 -4.3912 0.9806 H 0 0 0 0 0 0 0 0 0 -2.6799 -3.6180 2.5249 H 0 0 0 0 0 0 0 0 0 -3.3597 0.0971 1.0015 H 0 0 0 0 0 0 0 0 0 -1.7704 0.4995 1.6947 H 0 0 0 0 0 0 0 0 0 -4.9303 -4.7398 2.5896 H 0 0 0 0 0 0 0 0 0 -5.0193 -2.9886 2.9103 H 0 0 0 0 0 0 0 0 0 -6.4952 -1.4139 -1.5727 H 0 0 0 0 0 0 0 0 0 -5.9248 -3.0592 -1.9137 H 0 0 0 0 0 0 0 0 0 -1.3522 2.1317 -0.0614 H 0 0 0 0 0 0 0 0 0 -2.8257 1.6388 -0.9298 H 0 0 0 0 0 0 0 0 0 -2.9532 2.4691 0.6395 H 0 0 0 0 0 0 0 0 0 1.0517 1.1204 -0.1340 H 0 0 0 0 0 0 0 0 0 -8.3203 -2.3219 -0.1746 H 0 0 0 0 0 0 0 0 0 -8.3807 -3.0228 -1.8150 H 0 0 0 0 0 0 0 0 0 -6.7593 -5.3340 1.4765 H 0 0 0 0 0 0 0 0 0 1.1783 -1.6581 -3.4001 H 0 0 0 0 0 0 0 0 0 7 1 1 0 2 0 0 1 47 1 0 2 0 0 2 22 2 0 2 0 0 3 4 1 0 2 0 0 3 7 1 0 2 0 0 3 8 1 0 2 0 0 3 14 1 0 2 0 0 4 5 1 0 2 0 0 4 9 1 0 2 0 0 4 24 1 0 2 0 0 5 6 1 0 2 0 0 5 13 1 0 2 0 0 5 25 1 0 2 0 0 6 10 1 0 2 0 0 6 11 1 0 2 0 0 6 26 1 0 2 0 0 7 12 1 0 2 0 0 7 19 1 0 2 0 0 8 10 1 0 2 0 0 8 27 1 0 2 0 0 8 28 1 0 2 0 0 9 12 1 0 2 0 0 9 29 1 0 2 0 0 9 30 1 0 2 0 0 10 31 1 0 2 0 0 10 32 1 0 2 0 0 11 16 1 0 2 0 0 11 17 1 0 2 0 0 11 33 1 0 2 0 0 12 34 1 0 2 0 0 12 35 1 0 2 0 0 13 15 1 0 2 0 0 13 36 1 0 2 0 0 13 37 1 0 2 0 0 14 18 1 0 2 0 0 14 38 1 0 2 0 0 14 39 1 0 2 0 0 15 16 1 0 2 0 0 15 40 1 0 2 0 0 15 41 1 0 2 0 0 16 21 2 0 2 0 0 17 20 1 0 2 0 0 17 42 1 0 2 0 0 17 43 1 0 2 0 0 18 44 1 0 2 0 0 18 45 1 0 2 0 0 18 46 1 0 2 0 0 19 23 3 0 2 0 0 20 22 1 0 2 0 0 20 48 1 0 2 0 0 20 49 1 0 2 0 0 21 22 1 0 2 0 0 21 50 1 0 2 0 0 23 51 1 0 2 0 0 M END > LEVONORGESTREL > 531 $$$$ edesign 29 30 0 0 0 0 0 0 0 0999 -0.0139 1.4623 -0.4159 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0712 -6.3051 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0978 -4.8496 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 -4.1704 -0.0204 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 -0.0142 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0187 -0.7349 -0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0389 -2.7749 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0390 -2.1138 -0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2692 -7.0154 0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8630 2.0409 -1.0321 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1478 -6.9841 0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9091 2.0982 0.1112 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.1611 -4.2627 0.0718 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9885 -0.6693 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9741 -2.0467 0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2330 -8.3833 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1657 -8.3452 0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3118 -3.0184 -1.5803 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0212 -9.0424 0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4592 -6.3669 0.4642 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6811 -9.1884 0.7352 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8990 -4.6491 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7952 -0.2201 -1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 -6.4444 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7764 -0.1028 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7528 -2.5575 1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1538 -8.9341 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9985 -10.1081 0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7365 -6.3830 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 2 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 13 2 0 0 0 0 4 7 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 7 15 1 0 0 0 0 7 8 2 0 0 0 0 8 18 1 0 0 0 0 9 16 2 0 0 0 0 9 20 1 0 0 0 0 11 17 1 0 0 0 0 11 24 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 19 1 0 0 0 0 16 27 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 M CHG 2 1 1 12 -1 M END > NICLOSAMIDE > DISCONTINUED > 532 $$$$ edesign 63 65 0 0 0 0 0 0 0 0 0 -0.0172 1.4161 0.0098 O 0 0 0 0 0 0 0 0 0 3.8458 -2.5517 -2.7883 O 0 0 0 0 0 0 0 0 0 4.7057 1.2578 -0.8308 O 0 0 0 0 0 0 0 0 0 0.8303 -0.4816 -1.1881 C 0 0 0 0 0 0 0 0 0 2.2953 -0.1489 -0.8793 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0.7000 -1.9836 -1.4173 C 0 0 0 0 0 0 0 0 0 3.1237 -0.3895 -2.1401 C 0 0 0 0 0 0 0 0 0 2.3651 1.2790 -0.4157 C 0 0 0 0 0 0 0 0 0 1.4915 -2.3523 -2.6806 C 0 0 0 0 0 0 0 0 0 1.2266 1.9476 0.0008 C 0 0 0 0 0 0 0 0 0 2.9047 -1.8311 -2.5573 C 0 0 0 0 0 0 0 0 0 0.6294 -0.5150 1.3006 C 0 0 0 0 0 0 0 0 0 -1.4274 -0.5351 -0.1226 C 0 0 0 0 0 0 0 0 0 3.5968 1.9204 -0.4087 C 0 0 0 0 0 0 0 0 0 2.6770 5.3242 0.9375 C 0 0 0 0 0 0 0 0 0 2.5714 3.9003 0.4555 C 0 0 0 0 0 0 0 0 0 1.3477 3.2678 0.4435 C 0 0 0 0 0 0 0 0 0 3.7021 3.2322 0.0268 C 0 0 0 0 0 0 0 0 0 4.1331 5.7858 0.8496 C 0 0 0 0 0 0 0 0 0 1.8028 6.2249 0.0626 C 0 0 0 0 0 0 0 0 0 2.2023 5.4077 2.3896 C 0 0 0 0 0 0 0 0 0 4.2403 7.2315 1.3389 C 0 0 0 0 0 0 0 0 0 5.6963 7.6930 1.2510 C 0 0 0 0 0 0 0 0 0 5.8035 9.1387 1.7403 C 0 0 0 0 0 0 0 0 0 7.2596 9.6002 1.6524 C 0 0 0 0 0 0 0 0 0 7.3668 11.0459 2.1417 C 0 0 0 0 0 0 0 0 0 0.5178 0.0519 -2.0858 H 0 0 0 0 0 0 0 0 0 2.6534 -0.7999 -0.0818 H 0 0 0 0 0 0 0 0 0 1.1049 -2.5220 -0.5604 H 0 0 0 0 0 0 0 0 0 -0.3496 -2.2444 -1.5527 H 0 0 0 0 0 0 0 0 0 2.7934 0.2803 -2.9340 H 0 0 0 0 0 0 0 0 0 4.1795 -0.2215 -1.9275 H 0 0 0 0 0 0 0 0 0 1.5123 -3.4362 -2.7932 H 0 0 0 0 0 0 0 0 0 1.0139 -1.9050 -3.5524 H 0 0 0 0 0 0 0 0 0 0.0425 -0.1651 2.1499 H 0 0 0 0 0 0 0 0 0 0.6434 -1.6049 1.2931 H 0 0 0 0 0 0 0 0 0 1.6491 -0.1391 1.3840 H 0 0 0 0 0 0 0 0 0 -1.8697 -0.1734 -1.0509 H 0 0 0 0 0 0 0 0 0 -1.4109 -1.6249 -0.1285 H 0 0 0 0 0 0 0 0 0 -2.0200 -0.1852 0.7227 H 0 0 0 0 0 0 0 0 0 0.4700 3.7993 0.7804 H 0 0 0 0 0 0 0 0 0 4.6614 3.7284 0.0308 H 0 0 0 0 0 0 0 0 0 4.7559 5.1441 1.4729 H 0 0 0 0 0 0 0 0 0 4.4712 5.7263 -0.1849 H 0 0 0 0 0 0 0 0 0 0.7654 5.8961 0.1253 H 0 0 0 0 0 0 0 0 0 1.8791 7.2549 0.4112 H 0 0 0 0 0 0 0 0 0 2.1409 6.1655 -0.9719 H 0 0 0 0 0 0 0 0 0 2.8251 4.7660 3.0129 H 0 0 0 0 0 0 0 0 0 2.2787 6.4376 2.7382 H 0 0 0 0 0 0 0 0 0 1.1650 5.0789 2.4523 H 0 0 0 0 0 0 0 0 0 3.6175 7.8731 0.7156 H 0 0 0 0 0 0 0 0 0 3.9021 7.2909 2.3734 H 0 0 0 0 0 0 0 0 0 4.7833 1.4199 -1.7810 H 0 0 0 0 0 0 0 0 0 6.3191 7.0513 1.8742 H 0 0 0 0 0 0 0 0 0 6.0345 7.6335 0.2165 H 0 0 0 0 0 0 0 0 0 5.1807 9.7803 1.1170 H 0 0 0 0 0 0 0 0 0 5.4654 9.1981 2.7748 H 0 0 0 0 0 0 0 0 0 7.8824 8.9585 2.2756 H 0 0 0 0 0 0 0 0 0 7.5978 9.5408 0.6178 H 0 0 0 0 0 0 0 0 0 8.4041 11.3747 2.0790 H 0 0 0 0 0 0 0 0 0 6.7440 11.6875 1.5184 H 0 0 0 0 0 0 0 0 0 7.0287 11.1053 3.1762 H 0 0 0 0 0 0 0 0 0 1 6 1 0 2 0 0 1 11 1 0 2 0 0 2 12 2 0 2 0 0 3 15 1 0 2 0 0 3 54 1 0 2 0 0 4 5 1 0 2 0 0 4 6 1 0 2 0 0 4 7 1 0 2 0 0 4 28 1 0 2 0 0 5 8 1 0 2 0 0 5 9 1 0 2 0 0 5 29 1 0 2 0 0 6 13 1 0 2 0 0 6 14 1 0 2 0 0 7 10 1 0 2 0 0 7 30 1 0 2 0 0 7 31 1 0 2 0 0 8 12 1 0 2 0 0 8 32 1 0 2 0 0 8 33 1 0 2 0 0 9 11 1 0 2 0 0 9 15 2 0 2 0 0 10 12 1 0 2 0 0 10 34 1 0 2 0 0 10 35 1 0 2 0 0 11 18 2 0 2 0 0 13 36 1 0 2 0 0 13 37 1 0 2 0 0 13 38 1 0 2 0 0 14 39 1 0 2 0 0 14 40 1 0 2 0 0 14 41 1 0 2 0 0 15 19 1 0 2 0 0 16 17 1 0 2 0 0 16 20 1 0 2 0 0 16 21 1 0 2 0 0 16 22 1 0 2 0 0 17 18 1 0 2 0 0 17 19 2 0 2 0 0 18 42 1 0 2 0 0 19 43 1 0 2 0 0 20 23 1 0 2 0 0 20 44 1 0 2 0 0 20 45 1 0 2 0 0 21 46 1 0 2 0 0 21 47 1 0 2 0 0 21 48 1 0 2 0 0 22 49 1 0 2 0 0 22 50 1 0 2 0 0 22 51 1 0 2 0 0 23 24 1 0 2 0 0 23 52 1 0 2 0 0 23 53 1 0 2 0 0 24 25 1 0 2 0 0 24 55 1 0 2 0 0 24 56 1 0 2 0 0 25 26 1 0 2 0 0 25 57 1 0 2 0 0 25 58 1 0 2 0 0 26 27 1 0 2 0 0 26 59 1 0 2 0 0 26 60 1 0 2 0 0 27 61 1 0 2 0 0 27 62 1 0 2 0 0 27 63 1 0 2 0 0 M END > NABILONE > 533 $$$$ edesign 36 38 0 0 0 0 0 0 0 0 0 4.9083 -5.6680 1.1859 Cl 0 0 0 0 0 0 0 0 0 9.2382 -2.6946 2.4524 Cl 0 0 0 0 0 0 0 0 0 -1.1666 -1.9738 1.8907 Cl 0 0 0 0 0 0 0 0 0 -0.5663 1.0443 1.0937 S 0 0 0 0 0 0 0 0 0 3.1022 -1.8544 0.1045 O 0 0 0 0 0 0 0 0 0 2.5167 -3.8277 -1.9393 N 0 0 0 0 0 0 0 0 0 0.7042 -4.8292 -2.5463 N 0 0 0 0 0 0 0 0 0 3.7443 -3.1301 0.0576 C 0 0 0 0 0 0 0 0 0 3.8569 -3.5912 -1.3969 C 0 0 0 0 0 0 0 0 0 5.1222 -3.0213 0.6581 C 0 0 0 0 0 0 0 0 0 1.8095 -2.0634 0.6767 C 0 0 0 0 0 0 0 0 0 5.7313 -4.1395 1.1987 C 0 0 0 0 0 0 0 0 0 5.7796 -1.8051 0.6636 C 0 0 0 0 0 0 0 0 0 1.6843 -2.8886 -2.4860 C 0 0 0 0 0 0 0 0 0 1.0716 -0.7512 0.7436 C 0 0 0 0 0 0 0 0 0 1.8742 -5.0140 -1.9987 C 0 0 0 0 0 0 0 0 0 6.9963 -4.0395 1.7500 C 0 0 0 0 0 0 0 0 0 7.0432 -1.7046 1.2142 C 0 0 0 0 0 0 0 0 0 7.6512 -2.8213 1.7603 C 0 0 0 0 0 0 0 0 0 0.5606 -3.5320 -2.8558 C 0 0 0 0 0 0 0 0 0 1.6644 0.4118 0.2875 C 0 0 0 0 0 0 0 0 0 -0.1849 -0.6926 1.2517 C 0 0 0 0 0 0 0 0 0 0.9731 1.5749 0.3617 C 0 0 0 0 0 0 0 0 0 3.1574 -3.8533 0.6237 H 0 0 0 0 0 0 0 0 0 4.4351 -4.5141 -1.4418 H 0 0 0 0 0 0 0 0 0 4.3560 -2.8208 -1.9847 H 0 0 0 0 0 0 0 0 0 1.2481 -2.7649 0.0595 H 0 0 0 0 0 0 0 0 0 1.9187 -2.4705 1.6819 H 0 0 0 0 0 0 0 0 0 5.3057 -0.9334 0.2372 H 0 0 0 0 0 0 0 0 0 1.8893 -1.8343 -2.5988 H 0 0 0 0 0 0 0 0 0 2.2642 -5.9593 -1.6511 H 0 0 0 0 0 0 0 0 0 7.4720 -4.9122 2.1725 H 0 0 0 0 0 0 0 0 0 7.5563 -0.7542 1.2182 H 0 0 0 0 0 0 0 0 0 -0.3045 -3.0824 -3.3204 H 0 0 0 0 0 0 0 0 0 2.6638 0.3935 -0.1214 H 0 0 0 0 0 0 0 0 0 1.2749 2.5659 0.0565 H 0 0 0 0 0 0 0 0 0 1 12 1 0 2 0 0 2 19 1 0 2 0 0 3 22 1 0 2 0 0 4 22 1 0 2 0 0 4 23 1 0 2 0 0 5 8 1 0 2 0 0 5 11 1 0 2 0 0 6 9 1 0 2 0 0 6 14 1 0 2 0 0 6 16 1 0 2 0 0 7 16 2 0 2 0 0 7 20 1 0 2 0 0 8 9 1 0 2 0 0 8 10 1 0 2 0 0 8 24 1 0 2 0 0 9 25 1 0 2 0 0 9 26 1 0 2 0 0 10 12 2 0 2 0 0 10 13 1 0 2 0 0 11 15 1 0 2 0 0 11 27 1 0 2 0 0 11 28 1 0 2 0 0 12 17 1 0 2 0 0 13 18 2 0 2 0 0 13 29 1 0 2 0 0 14 20 2 0 2 0 0 14 30 1 0 2 0 0 15 21 1 0 2 0 0 15 22 2 0 2 0 0 16 31 1 0 2 0 0 17 19 2 0 2 0 0 17 32 1 0 2 0 0 18 19 1 0 2 0 0 18 33 1 0 2 0 0 20 34 1 0 2 0 0 21 23 2 0 2 0 0 21 35 1 0 2 0 0 23 36 1 0 2 0 0 M END > TIOCONAZOLE > 534 $$$$ edesign 48 49 0 0 0 0 0 0 0 0999 -0.0169 1.3925 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2481 2.1517 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1832 -0.7075 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 2.0686 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2276 3.3674 0.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3944 -0.0357 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2716 -4.1867 -1.4470 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4276 1.3449 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 -2.7179 -1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1613 -2.2143 0.0003 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4265 1.4977 -0.0131 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2757 3.4248 0.0272 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 -5.9194 -2.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2506 -2.7111 0.7804 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3275 -7.2874 -2.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7849 -5.9915 -3.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4011 -4.6026 -2.8500 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7973 -7.6804 -4.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 -8.9353 -4.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8815 -4.6480 -3.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 -9.7970 -3.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4195 -8.1471 -1.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9723 -9.4036 -2.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9442 -0.5320 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3183 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-3.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 -7.8384 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0401 -10.0770 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 25 1 0 0 0 0 3 6 2 0 0 0 0 3 12 1 0 0 0 0 4 11 1 0 0 0 0 4 7 2 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 19 2 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 22 2 0 0 0 0 20 45 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > LABETALOL > 535 $$$$ edesign 47 50 0 0 0 0 0 0 0 0 0 -3.3411 -1.5725 1.2775 O 0 0 0 0 0 0 0 0 0 -0.7797 3.3142 0.5454 O 0 0 0 0 0 0 0 0 0 0.1232 1.3284 0.2786 N 0 0 0 0 0 0 0 0 0 -2.3644 0.1872 0.3440 N 0 0 0 0 0 0 0 0 0 0.0587 -0.1174 0.1497 C 0 0 0 0 0 0 0 0 0 -4.3428 0.5008 1.7952 C 0 0 0 0 0 0 0 0 0 -1.3102 -0.6266 -0.2723 C 0 0 0 0 0 0 0 0 0 -5.5927 -0.3278 2.0985 C 0 0 0 0 0 0 0 0 0 -3.7671 1.0520 3.1012 C 0 0 0 0 0 0 0 0 0 -3.3142 -0.3701 1.1210 C 0 0 0 0 0 0 0 0 0 -6.6370 0.5563 2.7831 C 0 0 0 0 0 0 0 0 0 -4.8114 1.9362 3.7858 C 0 0 0 0 0 0 0 0 0 1.1118 -0.6177 -0.8044 C 0 0 0 0 0 0 0 0 0 1.4643 1.9422 0.3725 C 0 0 0 0 0 0 0 0 0 -2.3441 1.6354 0.0725 C 0 0 0 0 0 0 0 0 0 -6.0613 1.1076 4.0891 C 0 0 0 0 0 0 0 0 0 2.2054 1.6585 -0.9325 C 0 0 0 0 0 0 0 0 0 -0.9458 2.1356 0.3123 C 0 0 0 0 0 0 0 0 0 2.1049 0.2007 -1.2962 C 0 0 0 0 0 0 0 0 0 1.0633 -1.9504 -1.1884 C 0 0 0 0 0 0 0 0 0 3.0547 -0.3190 -2.1655 C 0 0 0 0 0 0 0 0 0 2.0063 -2.4638 -2.0556 C 0 0 0 0 0 0 0 0 0 3.0063 -1.6448 -2.5450 C 0 0 0 0 0 0 0 0 0 0.2859 -0.5477 1.1250 H 0 0 0 0 0 0 0 0 0 -4.6064 1.3282 1.1365 H 0 0 0 0 0 0 0 0 0 -1.4232 -1.6637 0.0438 H 0 0 0 0 0 0 0 0 0 -1.3980 -0.5702 -1.3573 H 0 0 0 0 0 0 0 0 0 -6.0028 -0.7206 1.1681 H 0 0 0 0 0 0 0 0 0 -5.3291 -1.1553 2.7572 H 0 0 0 0 0 0 0 0 0 -3.5035 0.2246 3.7600 H 0 0 0 0 0 0 0 0 0 -2.8766 1.6423 2.8852 H 0 0 0 0 0 0 0 0 0 -6.9006 1.3838 2.1243 H 0 0 0 0 0 0 0 0 0 -7.5275 -0.0340 2.9991 H 0 0 0 0 0 0 0 0 0 -4.4013 2.3289 4.7162 H 0 0 0 0 0 0 0 0 0 -5.0750 2.7636 3.1271 H 0 0 0 0 0 0 0 0 0 1.3678 3.0185 0.5149 H 0 0 0 0 0 0 0 0 0 2.0111 1.5067 1.2089 H 0 0 0 0 0 0 0 0 0 -2.6363 1.8199 -0.9613 H 0 0 0 0 0 0 0 0 0 -3.0321 2.1457 0.7466 H 0 0 0 0 0 0 0 0 0 -6.8053 1.7375 4.5768 H 0 0 0 0 0 0 0 0 0 -5.7977 0.2801 4.7478 H 0 0 0 0 0 0 0 0 0 1.7691 2.2588 -1.7308 H 0 0 0 0 0 0 0 0 0 3.2551 1.9275 -0.8148 H 0 0 0 0 0 0 0 0 0 0.2822 -2.5905 -0.8056 H 0 0 0 0 0 0 0 0 0 3.8374 0.3195 -2.5478 H 0 0 0 0 0 0 0 0 0 1.9627 -3.5017 -2.3509 H 0 0 0 0 0 0 0 0 0 3.7483 -2.0416 -3.2221 H 0 0 0 0 0 0 0 0 0 1 10 2 0 2 0 0 2 18 2 0 2 0 0 3 5 1 0 2 0 0 3 14 1 0 2 0 0 3 18 1 0 2 0 0 4 7 1 0 2 0 0 4 10 1 0 2 0 0 4 15 1 0 2 0 0 5 7 1 0 2 0 0 5 13 1 0 2 0 0 5 24 1 0 2 0 0 6 8 1 0 2 0 0 6 9 1 0 2 0 0 6 10 1 0 2 0 0 6 25 1 0 2 0 0 7 26 1 0 2 0 0 7 27 1 0 2 0 0 8 11 1 0 2 0 0 8 28 1 0 2 0 0 8 29 1 0 2 0 0 9 12 1 0 2 0 0 9 30 1 0 2 0 0 9 31 1 0 2 0 0 11 16 1 0 2 0 0 11 32 1 0 2 0 0 11 33 1 0 2 0 0 12 16 1 0 2 0 0 12 34 1 0 2 0 0 12 35 1 0 2 0 0 13 19 1 0 2 0 0 13 20 2 0 2 0 0 14 17 1 0 2 0 0 14 36 1 0 2 0 0 14 37 1 0 2 0 0 15 18 1 0 2 0 0 15 38 1 0 2 0 0 15 39 1 0 2 0 0 16 40 1 0 2 0 0 16 41 1 0 2 0 0 17 19 1 0 2 0 0 17 42 1 0 2 0 0 17 43 1 0 2 0 0 19 21 2 0 2 0 0 20 22 1 0 2 0 0 20 44 1 0 2 0 0 21 23 1 0 2 0 0 21 45 1 0 2 0 0 22 23 2 0 2 0 0 22 46 1 0 2 0 0 23 47 1 0 2 0 0 M END > PRAZIQUANTEL > 536 $$$$ edesign 43 43 0 0 0 0 0 0 0 0 0 0.0033 1.7950 0.2706 S 0 0 0 0 0 0 0 0 0 -2.1172 -0.6782 1.6467 O 0 0 0 0 0 0 0 0 0 4.8678 7.8024 -0.4207 O 0 5 0 0 0 0 0 0 0 6.8602 7.1098 -0.4513 O 0 0 0 0 0 0 0 0 0 -4.3187 -2.8679 2.7443 N 0 0 0 0 0 0 0 0 0 3.4382 3.9377 0.0530 N 0 0 0 0 0 0 0 0 0 2.9693 6.2794 -0.2462 N 0 0 0 0 0 0 0 0 0 5.6677 6.8872 -0.3431 N 0 3 0 0 0 0 0 0 0 -4.4427 -1.4844 2.2663 C 0 0 0 0 0 0 0 0 0 -3.3171 -1.1799 1.3117 C 0 0 0 0 0 0 0 0 0 -1.3671 -0.5358 0.5418 C 0 0 0 0 0 0 0 0 0 0.0424 -0.0045 0.4959 C 0 0 0 0 0 0 0 0 0 -3.3440 -1.3638 -0.0205 C 0 0 0 0 0 0 0 0 0 -2.0870 -0.9486 -0.5169 C 0 0 0 0 0 0 0 0 0 1.7823 2.1490 0.2523 C 0 0 0 0 0 0 0 0 0 2.0015 3.6519 0.0678 C 0 0 0 0 0 0 0 0 0 -3.2381 -2.8755 3.7393 C 0 0 0 0 0 0 0 0 0 -5.5598 -3.1778 3.4665 C 0 0 0 0 0 0 0 0 0 3.8852 5.2441 -0.1036 C 0 0 0 0 0 0 0 0 0 5.1903 5.5038 -0.1171 C 0 0 0 0 0 0 0 0 0 2.5649 6.7207 -1.5833 C 0 0 0 0 0 0 0 0 0 -5.3969 -1.3611 1.7541 H 0 0 0 0 0 0 0 0 0 -4.3947 -0.8013 3.1144 H 0 0 0 0 0 0 0 0 0 0.5768 -0.4633 -0.3361 H 0 0 0 0 0 0 0 0 0 0.5511 -0.2428 1.4300 H 0 0 0 0 0 0 0 0 0 -4.1677 -1.7541 -0.5999 H 0 0 0 0 0 0 0 0 0 2.2260 1.8302 1.1955 H 0 0 0 0 0 0 0 0 0 2.2516 1.6097 -0.5706 H 0 0 0 0 0 0 0 0 0 -1.7664 -0.9603 -1.5481 H 0 0 0 0 0 0 0 0 0 1.5322 4.1912 0.8907 H 0 0 0 0 0 0 0 0 0 1.5578 3.9707 -0.8754 H 0 0 0 0 0 0 0 0 0 -3.1070 -3.8863 4.1257 H 0 0 0 0 0 0 0 0 0 -2.3115 -2.5422 3.2720 H 0 0 0 0 0 0 0 0 0 -3.4939 -2.2037 4.5587 H 0 0 0 0 0 0 0 0 0 -6.4087 -3.0758 2.7905 H 0 0 0 0 0 0 0 0 0 -5.5157 -4.1999 3.8427 H 0 0 0 0 0 0 0 0 0 -5.6758 -2.4878 4.3023 H 0 0 0 0 0 0 0 0 0 4.0776 3.2151 0.1525 H 0 0 0 0 0 0 0 0 0 2.5977 6.7098 0.5396 H 0 0 0 0 0 0 0 0 0 5.9013 4.7055 0.0367 H 0 0 0 0 0 0 0 0 0 2.0245 5.9170 -2.0833 H 0 0 0 0 0 0 0 0 0 1.9190 7.5945 -1.4977 H 0 0 0 0 0 0 0 0 0 3.4505 6.9791 -2.1639 H 0 0 0 0 0 0 0 0 0 1 12 1 0 2 0 0 1 15 1 0 2 0 0 2 10 1 0 2 0 0 2 11 1 0 2 0 0 3 8 1 0 2 0 0 4 8 2 0 2 0 0 5 9 1 0 2 0 0 5 17 1 0 2 0 0 5 18 1 0 2 0 0 6 16 1 0 2 0 0 6 19 1 0 2 0 0 6 38 1 0 2 0 0 7 19 1 0 2 0 0 7 21 1 0 2 0 0 7 39 1 0 2 0 0 8 20 1 0 2 0 0 9 10 1 0 2 0 0 9 22 1 0 2 0 0 9 23 1 0 2 0 0 10 13 2 0 2 0 0 11 12 1 0 2 0 0 11 14 2 0 2 0 0 12 24 1 0 2 0 0 12 25 1 0 2 0 0 13 14 1 0 2 0 0 13 26 1 0 2 0 0 14 29 1 0 2 0 0 15 16 1 0 2 0 0 15 27 1 0 2 0 0 15 28 1 0 2 0 0 16 30 1 0 2 0 0 16 31 1 0 2 0 0 17 32 1 0 2 0 0 17 33 1 0 2 0 0 17 34 1 0 2 0 0 18 35 1 0 2 0 0 18 36 1 0 2 0 0 18 37 1 0 2 0 0 19 20 2 0 2 0 0 20 40 1 0 2 0 0 21 41 1 0 2 0 0 21 42 1 0 2 0 0 21 43 1 0 2 0 0 M END > RANITIDINE > 537 $$$$ edesign 36 38 0 0 0 0 0 0 0 0999 V2000 0.5909 -4.3322 0.6708 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1827 3.7356 -0.4188 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7610 1.5253 2.2444 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 3.3399 2.0652 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5925 3.5212 1.5069 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 0.3851 3.8687 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0922 1.4989 0.0399 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7830 0.9060 1.2074 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0151 0.1295 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8757 -0.6114 0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0240 -0.0117 1.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1462 2.2813 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2313 2.1590 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5634 1.4600 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0777 -0.5204 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6853 -1.9955 1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3285 -0.5007 3.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4782 2.6754 1.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2512 -1.8797 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3681 -2.6192 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4263 -0.2774 4.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5199 -1.1813 3.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7182 -0.7368 5.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7984 -1.6341 4.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8991 -1.4155 5.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9602 1.6833 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0172 3.1807 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5707 0.6530 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3523 2.1749 -0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7702 0.0489 -1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3704 -2.5760 1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0767 -2.3703 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2234 -1.3532 2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0226 -0.5655 6.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7210 -2.1609 4.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1226 -1.7732 6.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 13 2 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 5 18 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 16 20 2 0 0 0 0 16 31 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 33 1 0 0 0 0 23 25 1 0 0 0 0 23 34 1 0 0 0 0 24 25 2 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 M END > QUAZEPAM > 538 $$$$ edesign 47 50 0 0 0 0 0 0 0 0 0 -3.1532 -1.4690 -1.5096 O 0 0 0 0 0 0 0 0 0 -1.1682 3.3710 0.2566 O 0 0 0 0 0 0 0 0 0 -0.1167 1.4415 0.2891 N 0 0 0 0 0 0 0 0 0 -2.4877 0.1407 -0.1355 N 0 0 0 0 0 0 0 0 0 -0.0647 -0.0075 0.1940 C 0 0 0 0 0 0 0 0 0 -4.5081 0.4633 -1.5257 C 0 0 0 0 0 0 0 0 0 -1.4087 -0.6777 0.4295 C 0 0 0 0 0 0 0 0 0 -4.1268 1.2150 -2.8027 C 0 0 0 0 0 0 0 0 0 -5.6949 -0.4589 -1.8119 C 0 0 0 0 0 0 0 0 0 -3.3350 -0.3585 -1.0573 C 0 0 0 0 0 0 0 0 0 -5.3178 2.0493 -3.2783 C 0 0 0 0 0 0 0 0 0 -6.8860 0.3755 -2.2875 C 0 0 0 0 0 0 0 0 0 0.9649 -0.5698 1.1390 C 0 0 0 0 0 0 0 0 0 1.1700 2.1615 0.3906 C 0 0 0 0 0 0 0 0 0 -2.6093 1.5261 0.3518 C 0 0 0 0 0 0 0 0 0 -6.5047 1.1271 -3.5645 C 0 0 0 0 0 0 0 0 0 1.8485 1.7344 1.6904 C 0 0 0 0 0 0 0 0 0 -1.2467 2.1614 0.2961 C 0 0 0 0 0 0 0 0 0 1.8509 0.2342 1.8222 C 0 0 0 0 0 0 0 0 0 1.0070 -1.9458 1.3136 C 0 0 0 0 0 0 0 0 0 2.7848 -0.3417 2.6729 C 0 0 0 0 0 0 0 0 0 1.9334 -2.5158 2.1630 C 0 0 0 0 0 0 0 0 0 2.8270 -1.7104 2.8437 C 0 0 0 0 0 0 0 0 0 0.2600 -0.2620 -0.8149 H 0 0 0 0 0 0 0 0 0 -4.7828 1.1792 -0.7510 H 0 0 0 0 0 0 0 0 0 -1.5697 -0.7980 1.5009 H 0 0 0 0 0 0 0 0 0 -1.4118 -1.6583 -0.0465 H 0 0 0 0 0 0 0 0 0 -3.2813 1.8719 -2.5988 H 0 0 0 0 0 0 0 0 0 -3.8521 0.4991 -3.5774 H 0 0 0 0 0 0 0 0 0 -5.4203 -1.1747 -2.5866 H 0 0 0 0 0 0 0 0 0 -5.9666 -0.9944 -0.9022 H 0 0 0 0 0 0 0 0 0 -5.5925 2.7652 -2.5036 H 0 0 0 0 0 0 0 0 0 -5.0462 2.5848 -4.1880 H 0 0 0 0 0 0 0 0 0 -7.7315 -0.2815 -2.4914 H 0 0 0 0 0 0 0 0 0 -7.1606 1.0913 -1.5128 H 0 0 0 0 0 0 0 0 0 1.8041 1.9043 -0.4579 H 0 0 0 0 0 0 0 0 0 0.9905 3.2366 0.4046 H 0 0 0 0 0 0 0 0 0 -3.2944 2.0824 -0.2880 H 0 0 0 0 0 0 0 0 0 -2.9812 1.5244 1.3763 H 0 0 0 0 0 0 0 0 0 -7.3532 1.7215 -3.9033 H 0 0 0 0 0 0 0 0 0 -6.2300 0.4112 -4.3392 H 0 0 0 0 0 0 0 0 0 2.8766 2.0966 1.6946 H 0 0 0 0 0 0 0 0 0 1.3124 2.1682 2.5345 H 0 0 0 0 0 0 0 0 0 0.3094 -2.5753 0.7810 H 0 0 0 0 0 0 0 0 0 3.4840 0.2864 3.2049 H 0 0 0 0 0 0 0 0 0 1.9601 -3.5873 2.2955 H 0 0 0 0 0 0 0 0 0 3.5560 -2.1510 3.5076 H 0 0 0 0 0 0 0 0 0 1 10 2 0 2 0 0 2 18 2 0 2 0 0 3 5 1 0 2 0 0 3 14 1 0 2 0 0 3 18 1 0 2 0 0 4 7 1 0 2 0 0 4 10 1 0 2 0 0 4 15 1 0 2 0 0 5 7 1 0 2 0 0 5 13 1 0 2 0 0 5 24 1 0 2 0 0 6 8 1 0 2 0 0 6 9 1 0 2 0 0 6 10 1 0 2 0 0 6 25 1 0 2 0 0 7 26 1 0 2 0 0 7 27 1 0 2 0 0 8 11 1 0 2 0 0 8 28 1 0 2 0 0 8 29 1 0 2 0 0 9 12 1 0 2 0 0 9 30 1 0 2 0 0 9 31 1 0 2 0 0 11 16 1 0 2 0 0 11 32 1 0 2 0 0 11 33 1 0 2 0 0 12 16 1 0 2 0 0 12 34 1 0 2 0 0 12 35 1 0 2 0 0 13 19 1 0 2 0 0 13 20 2 0 2 0 0 14 17 1 0 2 0 0 14 36 1 0 2 0 0 14 37 1 0 2 0 0 15 18 1 0 2 0 0 15 38 1 0 2 0 0 15 39 1 0 2 0 0 16 40 1 0 2 0 0 16 41 1 0 2 0 0 17 19 1 0 2 0 0 17 42 1 0 2 0 0 17 43 1 0 2 0 0 19 21 2 0 2 0 0 20 22 1 0 2 0 0 20 44 1 0 2 0 0 21 23 1 0 2 0 0 21 45 1 0 2 0 0 22 23 2 0 2 0 0 22 46 1 0 2 0 0 23 47 1 0 2 0 0 M END > PRAZIQUANTEL > 539 $$$$ edesign 51 55 0 0 0 0 0 0 0 0999 -0.0174 1.4308 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1165 -5.2706 -1.6847 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3527 1.1752 -1.3306 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6813 0.6640 -4.6881 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3658 -0.6895 -1.3105 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8168 -1.1368 -1.3152 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1300 -1.9505 -0.0552 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5870 -2.3699 -0.1292 C 0 0 1 0 0 0 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-2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8752 -3.3395 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 18 1 0 0 0 0 2 49 1 0 0 0 0 3 21 1 0 0 0 0 3 50 1 0 0 0 0 4 24 3 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 27 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 10 22 1 0 0 0 0 11 21 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 23 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 51 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 M END > TRILOSTANE > DISCONTINUED > 540 $$$$ edesign 40 41 0 0 0 0 0 0 0 0999 0.1206 1.3952 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3586 0.6124 1.4752 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8204 0.9171 -0.3793 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2183 2.8633 0.4592 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0567 -0.7897 1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2947 1.1635 2.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9421 3.8541 0.3463 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1884 3.7062 1.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5072 3.2192 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3092 -0.8956 2.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7278 0.8227 2.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7049 5.1306 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1158 2.3043 -1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 4.4586 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 5.9101 -0.5237 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2981 2.6308 -1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2663 4.7851 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8721 3.8721 -1.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 -1.3786 2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2761 -1.1683 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 0.7336 3.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1776 2.2462 2.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9506 3.4440 0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4765 4.5184 1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 3.1989 2.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6182 -1.9388 2.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1119 -0.3066 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0899 -0.5169 3.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4253 1.2509 2.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9281 1.2343 1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8509 -0.2601 2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3915 4.8673 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0734 5.7249 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6673 1.3345 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6111 5.1716 0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7458 6.7379 -1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1438 6.2183 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7731 1.9163 -2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7171 5.7532 -0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7956 4.1273 -2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 17 2 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 M END > MILNACIPRAN > 541 $$$$ edesign 59 62 0 0 0 0 0 0 0 0999 -0.0161 1.3369 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1006 2.0796 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8884 4.2568 3.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6641 3.6113 3.5989 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3929 0.0666 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 -0.7685 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4646 1.4406 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8536 3.8788 2.9309 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5488 4.3746 4.7507 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3696 4.7470 2.4752 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0460 -0.6129 0.0242 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0108 3.2883 0.0252 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7435 4.4417 4.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1835 3.6380 2.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3342 3.8520 4.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7742 3.0484 2.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3120 2.0202 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2560 5.5060 3.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5542 3.1937 2.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7210 4.9860 4.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5363 5.3698 2.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0926 0.2253 2.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7467 -0.6476 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7564 2.2502 1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1098 2.9637 1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2308 -0.8993 1.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9313 -0.8908 2.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 -1.7095 0.5047 H 0 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25 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 22 2 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 26 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 28 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 M END > BUSPIRONE > 542 $$$$ edesign 39 41 0 0 0 0 0 0 0 0999 1.9983 1.6167 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0918 1.0763 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3393 -0.2849 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8013 2.8697 2.3188 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7715 2.9837 3.7919 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2353 2.0473 0.0567 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0367 2.1628 3.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7103 -1.1760 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2045 1.5452 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6273 3.5944 -0.6695 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8379 2.3326 1.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5560 4.2308 3.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4228 4.1809 2.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0073 -0.7058 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9670 -0.8741 0.0955 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2011 4.4542 -0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2544 0.6549 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4742 8.1541 -2.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9444 5.7593 -1.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3258 -1.8237 0.6219 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1861 9.6590 -3.7665 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7099 7.0040 -3.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4735 8.1054 -1.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7090 6.9082 -0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9393 5.8061 -3.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0856 1.0950 3.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5176 -2.2385 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3972 2.6077 0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6434 3.0602 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2331 1.4086 1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0777 5.1191 3.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8321 5.0153 1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 4.6498 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8543 3.8314 -1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2678 1.0216 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 7.0422 -4.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2895 9.0029 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7087 6.8701 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1236 4.9083 -3.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 9 2 0 0 0 0 3 8 2 0 0 0 0 3 15 1 0 0 0 0 4 11 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 26 1 0 0 0 0 8 14 1 0 0 0 0 8 27 1 0 0 0 0 9 17 1 0 0 0 0 9 28 1 0 0 0 0 10 16 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 2 0 0 0 0 22 25 1 0 0 0 0 22 36 1 0 0 0 0 23 24 2 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > SULCONAZOLE > 543 $$$$ edesign 39 41 0 0 0 0 0 0 0 0999 -0.0178 1.4608 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 -0.2574 1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6822 0.6791 1.9638 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1445 0.0142 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4680 -1.5180 1.6750 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 2.1786 -0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9401 2.1546 0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0484 2.2000 -2.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5718 0.1071 2.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4269 -1.4157 2.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 1.4612 1.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0121 3.5401 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8195 3.2361 -2.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2467 1.1865 -3.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9249 4.2230 1.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 2.1503 2.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4271 1.2062 -4.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4933 3.2557 -3.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2996 2.2391 -4.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7663 3.5292 2.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8197 -0.4346 0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5268 -0.4167 -0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1425 -2.3419 1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9519 3.2009 -0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7413 1.6750 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6024 0.4167 2.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2466 0.3994 3.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0260 -1.8856 3.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3841 -1.8594 2.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7276 0.3843 1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3547 4.0826 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9713 4.0301 -1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9284 0.3796 -2.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9813 5.3002 1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3503 1.6118 3.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2717 0.4147 -5.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1716 4.0650 -4.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 2.2546 -5.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4788 4.0658 2.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 3 9 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 16 1 0 0 0 0 11 30 1 0 0 0 0 12 15 2 0 0 0 0 12 31 1 0 0 0 0 13 18 1 0 0 0 0 13 32 1 0 0 0 0 14 17 2 0 0 0 0 14 33 1 0 0 0 0 15 20 1 0 0 0 0 15 34 1 0 0 0 0 16 20 2 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > ANTAZOLINE > DISCONTINUED > 544 $$$$ edesign 30 32 0 0 0 0 0 0 0 0999 -0.0153 1.2783 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4720 1.1350 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2161 1.8622 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9517 0.6055 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2943 2.0752 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0606 -0.2772 1.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3882 -0.4924 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0732 0.7898 -1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2336 0.7974 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1634 -0.0776 -1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3535 0.9335 2.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6586 -0.6057 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5403 -0.8073 2.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8452 0.4009 3.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9355 -0.4671 3.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3923 2.8160 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3264 2.6989 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 2.7079 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5954 -1.0850 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5783 -1.0754 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6997 1.1947 -2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8418 0.8587 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8589 0.8490 0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6223 -0.3350 -2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5077 1.6045 2.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5042 -1.2769 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3845 -1.4808 2.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3833 0.6544 4.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3061 -0.8758 4.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 14 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 15 2 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > NAPHAZOLINE > 545 $$$$ edesign 32 33 0 0 0 0 0 0 0 0999 V2000 -0.0171 1.4118 0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2258 -0.0219 -0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4745 0.0611 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5442 0.9335 1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5685 0.9477 -1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8698 1.6972 1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8942 1.7115 -1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9638 2.5839 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1688 -0.6912 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1759 -2.0446 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 -2.7508 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1814 -0.6537 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2105 -2.0587 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0382 -4.2577 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3024 -0.6480 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4772 0.3018 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7164 1.6426 1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7407 1.6568 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5189 0.3262 -2.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6976 0.9882 1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9194 2.3188 2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9611 2.3432 -2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7220 1.0024 -1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9082 3.1280 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1360 3.2930 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1138 -2.5802 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1535 -2.5850 -0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0289 -4.6152 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9339 -4.6221 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 -4.6259 0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9047 1.7038 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 32 1 0 0 0 0 2 13 2 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > CICLOPIROX > 546 $$$$ edesign 10 9 0 0 0 0 0 0 0 0999 V2000 -0.0171 1.4118 0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2142 -0.1017 0.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1558 -0.6938 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1354 -2.2006 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1580 -2.5779 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 -2.5521 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6082 -2.5617 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 -0.4776 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9047 1.7038 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 2 4 2 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > ACETOHYDROXAMIC ACID > 547 $$$$ edesign 39 41 0 0 0 0 0 0 0 0999 2.0648 1.6449 0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0384 1.6439 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1818 0.2684 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6919 3.1146 -2.1540 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 4.8145 -2.9713 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 2.2530 0.0442 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6840 4.4602 -2.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4378 -0.2905 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 2.4588 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6868 2.3081 -1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 3.5762 0.5837 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0447 3.7192 -3.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4066 2.6453 -2.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5501 0.5261 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 -0.7553 0.1328 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4065 1.9006 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6669 3.8462 1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9322 7.8806 2.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7602 5.2694 1.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1275 -0.1747 0.6990 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0472 9.5190 2.9552 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1725 7.5870 1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 6.8672 3.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5200 5.5621 2.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0808 6.2824 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 5.1318 -1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5503 -1.3639 0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0379 3.5322 0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6955 1.2979 -1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6724 2.7576 -1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 3.7017 -3.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 1.6122 -2.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2759 2.5378 0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9323 3.1670 1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 3.7019 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4317 8.3772 0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4177 7.0957 4.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2652 4.7708 3.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2687 6.0531 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 9 2 0 0 0 0 3 8 2 0 0 0 0 3 15 1 0 0 0 0 4 10 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 26 1 0 0 0 0 8 14 1 0 0 0 0 8 27 1 0 0 0 0 9 16 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 16 33 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 2 0 0 0 0 22 25 1 0 0 0 0 22 36 1 0 0 0 0 23 24 2 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > ECONAZOLE > 548 $$$$ edesign 33 34 0 0 0 0 0 0 0 0 0 2.0550 0.5709 0.3765 O 0 0 0 0 0 0 0 0 0 -2.2654 -6.2777 1.8400 O 0 0 0 0 0 0 0 0 0 2.5103 -1.5914 0.3967 O 0 0 0 0 0 0 0 0 0 0.2212 -1.0719 0.1921 C 0 0 0 0 0 0 0 0 0 0.0698 -2.5710 0.1633 C 0 0 0 0 0 0 0 0 0 -0.6859 -3.2047 1.1272 C 0 0 0 0 0 0 0 0 0 -0.8255 -4.5944 1.0987 C 0 0 0 0 0 0 0 0 0 0.6847 -3.3080 -0.8339 C 0 0 0 0 0 0 0 0 0 -0.3282 -0.4788 -1.1068 C 0 0 0 0 0 0 0 0 0 -0.1978 -5.3323 0.0927 C 0 0 0 0 0 0 0 0 0 0.5506 -4.6848 -0.8683 C 0 0 0 0 0 0 0 0 0 -1.6331 -5.2805 2.1283 C 0 0 0 0 0 0 0 0 0 1.6793 -0.7169 0.3292 C 0 0 0 0 0 0 0 0 0 -1.6720 -4.7544 3.5084 C 0 0 0 0 0 0 0 0 0 -2.5528 -5.3026 4.4437 C 0 0 0 0 0 0 0 0 0 -0.8241 -3.7104 3.8854 C 0 0 0 0 0 0 0 0 0 -2.5835 -4.8068 5.7303 C 0 0 0 0 0 0 0 0 0 -0.8654 -3.2245 5.1756 C 0 0 0 0 0 0 0 0 0 -1.7443 -3.7688 6.0956 C 0 0 0 0 0 0 0 0 0 -0.3326 -0.6670 1.0392 H 0 0 0 0 0 0 0 0 0 -1.1682 -2.6280 1.9026 H 0 0 0 0 0 0 0 0 0 1.2716 -2.8062 -1.5889 H 0 0 0 0 0 0 0 0 0 -1.3828 -0.7356 -1.2060 H 0 0 0 0 0 0 0 0 0 -0.2186 0.6055 -1.0860 H 0 0 0 0 0 0 0 0 0 0.2256 -0.8837 -1.9539 H 0 0 0 0 0 0 0 0 0 -0.3016 -6.4070 0.0647 H 0 0 0 0 0 0 0 0 0 1.0332 -5.2537 -1.6492 H 0 0 0 0 0 0 0 0 0 -3.2085 -6.1124 4.1598 H 0 0 0 0 0 0 0 0 0 -0.1375 -3.2849 3.1685 H 0 0 0 0 0 0 0 0 0 -3.2643 -5.2295 6.4544 H 0 0 0 0 0 0 0 0 0 -0.2102 -2.4175 5.4686 H 0 0 0 0 0 0 0 0 0 -1.7725 -3.3845 7.1045 H 0 0 0 0 0 0 0 0 0 2.9906 0.7988 0.4644 H 0 0 0 0 0 0 0 0 0 1 13 1 0 2 0 0 1 33 1 0 2 0 0 2 12 2 0 2 0 0 3 13 2 0 2 0 0 4 5 1 0 2 0 0 4 9 1 0 2 0 0 4 13 1 0 2 0 0 4 20 1 0 2 0 0 5 6 2 0 2 0 0 5 8 1 0 2 0 0 6 7 1 0 2 0 0 6 21 1 0 2 0 0 7 10 2 0 2 0 0 7 12 1 0 2 0 0 8 11 2 0 2 0 0 8 22 1 0 2 0 0 9 23 1 0 2 0 0 9 24 1 0 2 0 0 9 25 1 0 2 0 0 10 11 1 0 2 0 0 10 26 1 0 2 0 0 11 27 1 0 2 0 0 12 14 1 0 2 0 0 14 15 2 0 2 0 0 14 16 1 0 2 0 0 15 17 1 0 2 0 0 15 28 1 0 2 0 0 16 18 2 0 2 0 0 16 29 1 0 2 0 0 17 19 2 0 2 0 0 17 30 1 0 2 0 0 18 19 1 0 2 0 0 18 31 1 0 2 0 0 19 32 1 0 2 0 0 M END > KETOPROFEN > 549 $$$$ edesign 31 32 0 0 0 0 0 0 0 0 0 -1.6054 -5.1877 2.0470 F 0 0 0 0 0 0 0 0 0 -0.0161 1.3381 0.0094 O 0 0 0 0 0 0 0 0 0 1.0565 -0.5939 -0.0112 O 0 0 0 0 0 0 0 0 0 -1.2926 -0.7753 0.0102 C 0 0 0 0 0 0 0 0 0 -0.9972 -2.2530 -0.0005 C 0 0 0 0 0 0 0 0 0 -0.4534 -4.9690 -0.0236 C 0 0 0 0 0 0 0 0 0 -1.4401 -3.0511 1.0378 C 0 0 0 0 0 0 0 0 0 -0.2887 -2.8063 -1.0523 C 0 0 0 0 0 0 0 0 0 -1.1721 -4.4077 1.0325 C 0 0 0 0 0 0 0 0 0 -0.0150 -4.1587 -1.0689 C 0 0 0 0 0 0 0 0 0 -2.1118 -0.4099 -1.2293 C 0 0 0 0 0 0 0 0 0 -0.1616 -6.4236 -0.0359 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -0.4397 -7.1831 -1.1707 C 0 0 0 0 0 0 0 0 0 0.3970 -7.0344 1.0852 C 0 0 0 0 0 0 0 0 0 -0.1662 -8.5358 -1.1766 C 0 0 0 0 0 0 0 0 0 0.6663 -8.3879 1.0682 C 0 0 0 0 0 0 0 0 0 0.3825 -9.1380 -0.0588 C 0 0 0 0 0 0 0 0 0 -1.8592 -0.5245 0.9070 H 0 0 0 0 0 0 0 0 0 -1.9960 -2.6145 1.8543 H 0 0 0 0 0 0 0 0 0 0.0507 -2.1781 -1.8626 H 0 0 0 0 0 0 0 0 0 0.5420 -4.5877 -1.8887 H 0 0 0 0 0 0 0 0 0 -3.0482 -0.9677 -1.2233 H 0 0 0 0 0 0 0 0 0 -2.3254 0.6589 -1.2215 H 0 0 0 0 0 0 0 0 0 -1.5452 -0.6606 -2.1261 H 0 0 0 0 0 0 0 0 0 -0.8687 -6.7140 -2.0438 H 0 0 0 0 0 0 0 0 0 0.6189 -6.4496 1.9656 H 0 0 0 0 0 0 0 0 0 -0.3813 -9.1254 -2.0556 H 0 0 0 0 0 0 0 0 0 1.0995 -8.8622 1.9364 H 0 0 0 0 0 0 0 0 0 0.5946 -10.1970 -0.0677 H 0 0 0 0 0 0 0 0 0 0.8146 1.8329 0.0041 H 0 0 0 0 0 0 0 0 0 1 9 1 0 2 0 0 2 13 1 0 2 0 0 2 31 1 0 2 0 0 3 13 2 0 2 0 0 4 5 1 0 2 0 0 4 11 1 0 2 0 0 4 13 1 0 2 0 0 4 19 1 0 2 0 0 5 7 2 0 2 0 0 5 8 1 0 2 0 0 6 9 2 0 2 0 0 6 10 1 0 2 0 0 6 12 1 0 2 0 0 7 9 1 0 2 0 0 7 20 1 0 2 0 0 8 10 2 0 2 0 0 8 21 1 0 2 0 0 10 22 1 0 2 0 0 11 23 1 0 2 0 0 11 24 1 0 2 0 0 11 25 1 0 2 0 0 12 14 2 0 2 0 0 12 15 1 0 2 0 0 14 16 1 0 2 0 0 14 26 1 0 2 0 0 15 17 2 0 2 0 0 15 27 1 0 2 0 0 16 18 2 0 2 0 0 16 28 1 0 2 0 0 17 18 1 0 2 0 0 17 29 1 0 2 0 0 18 30 1 0 2 0 0 M END > FLURBIPROFEN > 550 $$$$ edesign 74 80 0 0 0 0 0 0 0 0 0 0.2603 1.2616 -0.2970 O 0 0 0 0 0 0 0 0 0 -2.4868 -0.0565 2.1836 O 0 0 0 0 0 0 0 0 0 2.4042 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0 -0.5116 1.7432 7.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5895 0.9865 7.4328 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0515 0.6702 8.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3106 -0.1953 8.7067 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2788 1.5803 4.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7207 1.8824 3.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8564 2.6629 3.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5520 3.1425 4.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1210 2.8480 5.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 2.0618 5.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6935 1.8582 -1.1237 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8055 3.3206 6.7776 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9050 4.0762 6.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7222 4.6402 7.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9102 5.4693 8.2111 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7987 5.3800 6.9285 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2051 3.5871 8.2140 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1217 2.1634 8.2204 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8630 -0.4212 10.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1017 -1.3185 10.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1140 -0.6816 9.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4441 -0.4422 7.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3166 0.4822 7.8819 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0618 -1.1564 8.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7478 2.9781 1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7556 1.5109 1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0762 0.6513 6.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2789 1.5943 9.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 0.1274 9.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6015 0.9699 4.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1964 2.8957 2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4336 3.7488 4.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5288 4.8967 5.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5377 3.4303 5.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1362 0.5370 10.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1040 -0.9038 10.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5474 -1.4172 11.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8157 -2.3020 9.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4552 0.2687 9.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9651 -1.3505 8.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1688 -0.0132 7.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0817 -1.3901 7.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9082 0.6030 6.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 16 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 10 1 0 0 0 0 5 23 2 0 0 0 0 5 14 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 24 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > FLECAINIDE > 553 $$$$ edesign 37 39 0 0 0 0 0 0 0 0999 V2000 -0.0054 1.3447 0.1488 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3204 6.0959 -2.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4547 5.7398 0.1633 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0579 0.7528 -0.0764 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0048 0.0056 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3151 -0.3699 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2656 1.7672 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7097 3.1983 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 -0.8811 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8211 -1.7445 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7595 3.8736 -1.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1983 -2.0598 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2933 -0.5427 -0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1644 -2.5983 -1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9594 -2.1883 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3038 -2.8838 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3919 -1.3762 -0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6405 -3.8776 -1.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4258 -3.4698 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2037 5.3047 -0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3969 -2.5452 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7665 -4.3141 -0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0045 3.7280 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7008 3.2225 0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4648 3.3438 -1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7684 3.8493 -1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 -2.3254 1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2909 0.3695 -1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2849 -2.2589 -1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4749 -1.5301 0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3161 -3.7956 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2503 -1.1159 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 -4.5396 -2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3073 -3.8144 0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2598 -3.1941 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1349 -5.3165 -0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 7.0142 -1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 20 1 0 0 0 0 2 37 1 0 0 0 0 3 20 2 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 20 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 16 1 0 0 0 0 12 27 1 0 0 0 0 13 17 2 0 0 0 0 13 28 1 0 0 0 0 14 18 1 0 0 0 0 14 29 1 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 16 21 2 0 0 0 0 16 31 1 0 0 0 0 17 21 1 0 0 0 0 17 32 1 0 0 0 0 18 22 2 0 0 0 0 18 33 1 0 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > OXAPROZIN > 554 $$$$ edesign 29 30 0 0 0 0 0 0 0 0 0 -0.0175 1.4400 0.0100 O 0 0 0 0 0 0 0 0 0 3.3700 0.5122 0.4631 O 0 0 0 0 0 0 0 0 0 1.8522 -1.5326 0.4666 O 0 0 0 0 0 0 0 0 0 -2.3700 -0.2279 -0.4027 O 0 0 0 0 0 0 0 0 0 0.8465 5.2856 3.9727 O 0 0 0 0 0 0 0 0 0 1.5098 3.2128 0.4894 N 0 0 0 0 0 0 0 0 0 1.2196 3.6212 1.6765 N 0 0 0 0 0 0 0 0 0 1.9312 5.3125 0.5537 N 0 0 0 0 0 0 0 0 0 1.5788 7.0780 2.8849 N 0 0 0 0 0 0 0 0 0 1.1520 -0.3885 0.9592 C 0 0 0 0 0 0 0 0 0 2.0729 0.8522 0.9571 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.3704 1.8394 -0.0011 C 0 0 0 0 0 0 0 0 0 -1.3278 -0.5576 0.5178 C 0 0 0 0 0 0 0 0 0 1.9570 4.2616 -0.2257 C 0 0 0 0 0 0 0 0 0 1.4726 4.9094 1.7527 C 0 0 0 0 0 0 0 0 0 1.2779 5.7656 2.9426 C 0 0 0 0 0 0 0 0 0 2.1457 1.2755 1.9589 H 0 0 0 0 0 0 0 0 0 0.7696 -0.5785 1.9621 H 0 0 0 0 0 0 0 0 0 0.2045 -0.3753 -1.0026 H 0 0 0 0 0 0 0 0 0 1.7821 1.7528 -1.0067 H 0 0 0 0 0 0 0 0 0 -1.5506 -0.1200 1.4909 H 0 0 0 0 0 0 0 0 0 -1.2574 -1.6411 0.6141 H 0 0 0 0 0 0 0 0 0 3.7337 -0.1507 1.0658 H 0 0 0 0 0 0 0 0 0 2.5931 -1.6874 1.0685 H 0 0 0 0 0 0 0 0 0 2.2793 4.2397 -1.2562 H 0 0 0 0 0 0 0 0 0 -3.1886 -0.5942 -0.0409 H 0 0 0 0 0 0 0 0 0 1.4511 7.6396 3.6654 H 0 0 0 0 0 0 0 0 0 1.9231 7.4610 2.0629 H 0 0 0 0 0 0 0 0 0 1 12 1 0 2 0 0 1 13 1 0 2 0 0 11 2 1 0 2 0 0 2 24 1 0 2 0 0 10 3 1 0 2 0 0 3 25 1 0 2 0 0 4 14 1 0 2 0 0 4 27 1 0 2 0 0 5 17 2 0 2 0 0 6 7 1 0 2 0 0 13 6 1 0 2 0 0 6 15 1 0 2 0 0 7 16 2 0 2 0 0 8 15 2 0 2 0 0 8 16 1 0 2 0 0 9 17 1 0 2 0 0 9 28 1 0 2 0 0 9 29 1 0 2 0 0 10 11 1 0 2 0 0 10 12 1 0 2 0 0 10 19 1 0 2 0 0 11 13 1 0 2 0 0 11 18 1 0 2 0 0 12 14 1 0 2 0 0 12 20 1 0 2 0 0 13 21 1 0 2 0 0 14 22 1 0 2 0 0 14 23 1 0 2 0 0 15 26 1 0 2 0 0 16 17 1 0 2 0 0 M END > RIBAVIRIN > 555 $$$$ edesign 56 57 0 0 0 0 0 0 0 0 0 -0.0162 1.3453 0.0094 O 0 0 0 0 0 0 0 0 0 -5.0248 1.0224 0.8585 O 0 0 0 0 0 0 0 0 0 1.0640 -0.5981 -0.0113 O 0 0 0 0 0 0 0 0 0 -5.8007 -1.0407 1.1516 O 0 0 0 0 0 0 0 0 0 -6.5248 3.3335 0.0411 O 0 0 0 0 0 0 0 0 0 -3.2015 4.6685 -2.0235 O 0 5 0 0 0 0 0 0 0 -3.5196 4.3684 -4.0873 O 0 0 0 0 0 0 0 0 0 -2.3343 -2.8026 0.0164 N 0 0 0 0 0 0 0 0 0 -3.3024 3.9173 -2.9769 N 0 3 0 0 0 0 0 0 0 -2.5147 0.0219 0.0262 C 0 0 0 0 0 0 0 0 0 -1.2129 -0.7277 0.0097 C 0 0 0 0 0 0 0 0 0 -3.6457 -0.8846 0.4217 C 0 0 0 0 0 0 0 0 0 -2.7834 0.5800 -1.3477 C 0 0 0 0 0 0 0 0 0 -1.1779 -2.0715 0.0017 C 0 0 0 0 0 0 0 0 0 -3.5132 -2.2221 0.3972 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -2.9147 1.9443 -1.5258 C 0 0 0 0 0 0 0 0 0 -4.8761 -0.3186 0.8285 C 0 0 0 0 0 0 0 0 0 -2.8928 -0.2723 -2.4308 C 0 0 0 0 0 0 0 0 0 0.1512 -2.7813 -0.0231 C 0 0 0 0 0 0 0 0 0 -4.6776 -3.0926 0.7940 C 0 0 0 0 0 0 0 0 0 -3.1612 2.4563 -2.7862 C 0 0 0 0 0 0 0 0 0 -3.1391 0.2395 -3.6908 C 0 0 0 0 0 0 0 0 0 1.3460 1.7769 -0.0013 C 0 0 0 0 0 0 0 0 0 -3.2763 1.6038 -3.8680 C 0 0 0 0 0 0 0 0 0 -6.3577 1.2802 1.3046 C 0 0 0 0 0 0 0 0 0 1.8184 1.9387 -1.4475 C 0 0 0 0 0 0 0 0 0 1.4618 3.1179 0.7261 C 0 0 0 0 0 0 0 0 0 -6.5933 2.7909 1.3613 C 0 0 0 0 0 0 0 0 0 -6.7516 4.7394 0.1601 C 0 0 0 0 0 0 0 0 0 -2.4469 0.8433 0.7395 H 0 0 0 0 0 0 0 0 0 -2.3190 -3.7357 -0.2483 H 0 0 0 0 0 0 0 0 0 -2.8252 2.6104 -0.6804 H 0 0 0 0 0 0 0 0 0 -2.7853 -1.3380 -2.2923 H 0 0 0 0 0 0 0 0 0 -0.0124 -3.8590 -0.0261 H 0 0 0 0 0 0 0 0 0 0.6995 -2.4946 -0.9205 H 0 0 0 0 0 0 0 0 0 0.7279 -2.5038 0.8592 H 0 0 0 0 0 0 0 0 0 -4.3909 -4.1412 0.7144 H 0 0 0 0 0 0 0 0 0 -4.9630 -2.8710 1.8223 H 0 0 0 0 0 0 0 0 0 -5.5209 -2.8953 0.1322 H 0 0 0 0 0 0 0 0 0 -3.2242 -0.4262 -4.5369 H 0 0 0 0 0 0 0 0 0 1.9660 1.0355 0.5027 H 0 0 0 0 0 0 0 0 0 -3.4691 2.0038 -4.8526 H 0 0 0 0 0 0 0 0 0 -7.0668 0.8277 0.6114 H 0 0 0 0 0 0 0 0 0 -6.4975 0.8532 2.2977 H 0 0 0 0 0 0 0 0 0 2.8575 2.2679 -1.4556 H 0 0 0 0 0 0 0 0 0 1.7359 0.9833 -1.9657 H 0 0 0 0 0 0 0 0 0 1.1984 2.6801 -1.9514 H 0 0 0 0 0 0 0 0 0 1.1253 3.0027 1.7565 H 0 0 0 0 0 0 0 0 0 2.5009 3.4472 0.7180 H 0 0 0 0 0 0 0 0 0 0.8418 3.8594 0.2222 H 0 0 0 0 0 0 0 0 0 -5.8289 3.2547 1.9848 H 0 0 0 0 0 0 0 0 0 -7.5777 2.9895 1.7852 H 0 0 0 0 0 0 0 0 0 -5.9853 5.1783 0.7990 H 0 0 0 0 0 0 0 0 0 -6.7087 5.1993 -0.8272 H 0 0 0 0 0 0 0 0 0 -7.7340 4.9131 0.5994 H 0 0 0 0 0 0 0 0 0 1 16 1 0 2 0 0 1 24 1 0 2 0 0 2 18 1 0 2 0 0 2 26 1 0 2 0 0 3 16 2 0 2 0 0 4 18 2 0 2 0 0 5 29 1 0 2 0 0 5 30 1 0 2 0 0 6 9 1 0 2 0 0 7 9 2 0 2 0 0 8 14 1 0 2 0 0 8 15 1 0 2 0 0 8 32 1 0 2 0 0 9 22 1 0 2 0 0 10 11 1 0 2 0 0 10 12 1 0 2 0 0 10 13 1 0 2 0 0 10 31 1 0 2 0 0 11 14 2 0 2 0 0 11 16 1 0 2 0 0 12 15 2 0 2 0 0 12 18 1 0 2 0 0 13 17 2 0 2 0 0 13 19 1 0 2 0 0 14 20 1 0 2 0 0 15 21 1 0 2 0 0 17 22 1 0 2 0 0 17 33 1 0 2 0 0 19 23 2 0 2 0 0 19 34 1 0 2 0 0 20 35 1 0 2 0 0 20 36 1 0 2 0 0 20 37 1 0 2 0 0 21 38 1 0 2 0 0 21 39 1 0 2 0 0 21 40 1 0 2 0 0 22 25 2 0 2 0 0 23 25 1 0 2 0 0 23 41 1 0 2 0 0 24 27 1 0 2 0 0 24 28 1 0 2 0 0 24 42 1 0 2 0 0 25 43 1 0 2 0 0 26 29 1 0 2 0 0 26 44 1 0 2 0 0 26 45 1 0 2 0 0 27 46 1 0 2 0 0 27 47 1 0 2 0 0 27 48 1 0 2 0 0 28 49 1 0 2 0 0 28 50 1 0 2 0 0 28 51 1 0 2 0 0 29 52 1 0 2 0 0 29 53 1 0 2 0 0 30 54 1 0 2 0 0 30 55 1 0 2 0 0 30 56 1 0 2 0 0 M END > NIMODIPINE > 556 $$$$ edesign 30 30 0 0 0 0 0 0 0 0999 -0.0164 1.3548 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 2.0659 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2264 2.0332 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0207 -0.4244 1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7997 -2.3517 0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2988 -2.4492 0.8540 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 -1.9530 1.4306 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0539 4.1209 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2425 3.4145 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1534 3.4471 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5223 1.2640 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4911 1.3322 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0636 -2.4049 2.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9101 -0.0281 1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8696 -0.0523 1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3754 -2.0439 -0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0463 -2.0567 1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0685 5.2008 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1842 3.9431 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0805 4.0012 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8301 1.0725 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2913 1.8468 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3828 0.3162 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7988 1.1605 -1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2465 1.9300 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3799 0.3753 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7782 -2.0062 3.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9961 -2.0367 3.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0484 -3.4939 2.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 10 2 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > MEXILETINE > 557 $$$$ edesign 52 52 0 0 0 0 0 0 0 0999 -0.0512 1.2714 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0809 -0.1326 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2299 1.9816 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6785 1.5445 -0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6527 2.0296 0.0308 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2494 1.9896 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4516 1.3125 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0752 -0.8385 0.3525 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5302 0.5395 -1.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2668 1.3557 0.4577 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8023 -5.3684 0.6764 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2953 -0.7951 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9834 -3.0777 0.3946 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7180 -2.2216 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5951 -4.5552 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4719 -0.0787 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5528 -2.8010 1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7815 -2.8601 -0.7706 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3616 -6.7679 0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0097 2.2508 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2568 3.4882 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9923 1.5000 -1.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2422 -7.3377 -0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3831 -7.5845 1.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3438 2.2170 -1.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7458 2.8751 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2356 3.0695 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3527 -5.2802 -0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 -1.8748 0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0678 -2.4531 1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1942 -2.4351 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1035 -4.8546 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9142 -4.7052 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4141 -0.6011 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2419 -3.1166 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3919 -6.8187 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3985 2.2786 0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8837 3.2688 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6883 3.8521 1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2882 3.8324 0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8133 3.8700 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6035 1.4722 -2.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1183 0.4820 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2119 -7.2869 -1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9152 -8.3761 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5144 -6.7559 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4682 -7.1786 2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0561 -8.6229 1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3528 -7.5337 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7326 2.2448 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2178 3.2350 -1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0438 1.6821 -2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 2 0 0 0 0 2 8 1 0 0 0 0 2 12 2 0 0 0 0 3 10 2 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 7 16 2 0 0 0 0 8 14 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 11 28 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 17 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 18 35 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 25 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 M END > ACEBUTOLOL > 558 $$$$ edesign 42 44 0 0 0 0 0 0 0 0 0 -0.3987 1.3853 -0.4203 O 0 0 0 0 0 0 0 0 0 -3.3358 -1.4204 -1.0263 O 0 0 0 0 0 0 0 0 0 -1.7828 -0.1685 -1.9774 O 0 0 0 0 0 0 0 0 0 0.8957 -0.7804 2.2764 N 0 0 0 0 0 0 0 0 0 -0.0687 0.0693 0.0309 C 0 0 0 0 0 0 0 0 0 0.7080 0.1773 1.3206 C 0 0 0 0 0 0 0 0 0 1.3379 1.3192 1.6898 C 0 0 0 0 0 0 0 0 0 1.3156 2.5585 0.8297 C 0 0 0 0 0 0 0 0 0 0.7857 -0.6355 -1.0247 C 0 0 0 0 0 0 0 0 0 -1.3526 -0.7275 0.2708 C 0 0 0 0 0 0 0 0 0 1.9638 1.0726 2.9654 C 0 0 0 0 0 0 0 0 0 0.8087 2.1333 -0.5579 C 0 0 0 0 0 0 0 0 0 1.6549 -0.2747 3.2943 C 0 0 0 0 0 0 0 0 0 2.1172 -0.8388 4.4806 C 0 0 0 0 0 0 0 0 0 1.0172 -2.0888 -0.6062 C 0 0 0 0 0 0 0 0 0 2.7346 1.8668 3.8201 C 0 0 0 0 0 0 0 0 0 -2.1726 -0.7515 -0.9934 C 0 0 0 0 0 0 0 0 0 1.8025 -2.2658 4.8492 C 0 0 0 0 0 0 0 0 0 2.8785 -0.0293 5.3063 C 0 0 0 0 0 0 0 0 0 3.1753 1.2841 4.9826 C 0 0 0 0 0 0 0 0 0 2.8235 -3.1986 4.1948 C 0 0 0 0 0 0 0 0 0 0.6416 3.2985 1.2612 H 0 0 0 0 0 0 0 0 0 2.3206 2.9724 0.7477 H 0 0 0 0 0 0 0 0 0 0.2700 -0.6115 -1.9847 H 0 0 0 0 0 0 0 0 0 1.7451 -0.1261 -1.1149 H 0 0 0 0 0 0 0 0 0 -1.0987 -1.7477 0.5585 H 0 0 0 0 0 0 0 0 0 -1.9282 -0.2577 1.0683 H 0 0 0 0 0 0 0 0 0 1.5634 1.5171 -1.0466 H 0 0 0 0 0 0 0 0 0 0.6188 3.0204 -1.1622 H 0 0 0 0 0 0 0 0 0 0.5428 -1.6831 2.2388 H 0 0 0 0 0 0 0 0 0 0.0638 -2.6166 -0.5832 H 0 0 0 0 0 0 0 0 0 1.6825 -2.5715 -1.3222 H 0 0 0 0 0 0 0 0 0 1.4703 -2.1138 0.3848 H 0 0 0 0 0 0 0 0 0 2.9726 2.8917 3.5767 H 0 0 0 0 0 0 0 0 0 1.8480 -2.3798 5.9323 H 0 0 0 0 0 0 0 0 0 0.8019 -2.5193 4.4989 H 0 0 0 0 0 0 0 0 0 3.2529 -0.4355 6.2343 H 0 0 0 0 0 0 0 0 0 3.7735 1.8684 5.6660 H 0 0 0 0 0 0 0 0 0 2.7780 -3.0846 3.1118 H 0 0 0 0 0 0 0 0 0 3.8241 -2.9450 4.5451 H 0 0 0 0 0 0 0 0 0 2.5959 -4.2307 4.4614 H 0 0 0 0 0 0 0 0 0 -3.8620 -1.4357 -1.8375 H 0 0 0 0 0 0 0 0 0 1 5 1 0 2 0 0 1 12 1 0 2 0 0 2 17 1 0 2 0 0 2 42 1 0 2 0 0 3 17 2 0 2 0 0 4 6 1 0 2 0 0 4 13 1 0 2 0 0 4 30 1 0 2 0 0 5 6 1 0 2 0 0 5 9 1 0 2 0 0 5 10 1 0 2 0 0 6 7 2 0 2 0 0 7 8 1 0 2 0 0 7 11 1 0 2 0 0 8 12 1 0 2 0 0 8 22 1 0 2 0 0 8 23 1 0 2 0 0 9 15 1 0 2 0 0 9 24 1 0 2 0 0 9 25 1 0 2 0 0 10 17 1 0 2 0 0 10 26 1 0 2 0 0 10 27 1 0 2 0 0 11 13 1 0 2 0 0 11 16 2 0 2 0 0 12 28 1 0 2 0 0 12 29 1 0 2 0 0 13 14 2 0 2 0 0 14 18 1 0 2 0 0 14 19 1 0 2 0 0 15 31 1 0 2 0 0 15 32 1 0 2 0 0 15 33 1 0 2 0 0 16 20 1 0 2 0 0 16 34 1 0 2 0 0 18 21 1 0 2 0 0 18 35 1 0 2 0 0 18 36 1 0 2 0 0 19 20 2 0 2 0 0 19 37 1 0 2 0 0 20 38 1 0 2 0 0 21 39 1 0 2 0 0 21 40 1 0 2 0 0 21 41 1 0 2 0 0 M END > ETODOLAC > 559 $$$$ edesign 48 53 0 0 0 0 0 0 0 0 0 0.3472 1.3543 -0.5591 O 0 0 0 0 0 0 0 0 0 1.3871 -2.7911 0.6891 O 0 0 0 0 0 0 0 0 0 -0.3590 -0.2341 -2.6043 O 0 0 0 0 0 0 0 0 0 1.6411 3.8698 -1.6056 O 0 0 0 0 0 0 0 0 0 3.2542 -1.5710 2.4051 N 0 0 0 0 0 0 0 0 0 1.4768 -0.3926 0.4688 C 0 0 0 0 0 0 0 0 0 2.1879 -1.7108 0.2058 C 0 0 0 0 0 0 0 0 0 3.5144 -1.6761 0.9673 C 0 0 0 0 0 0 0 0 0 0.2348 -0.0870 -0.3546 C 0 0 0 0 0 0 0 0 0 1.2382 -0.2287 1.9688 C 0 0 0 0 0 0 0 0 0 2.4193 0.6850 -0.0087 C 0 0 0 0 0 0 0 0 0 2.4342 -1.8869 -1.2911 C 0 0 0 0 0 0 0 0 0 2.5997 -0.2886 2.6732 C 0 0 0 0 0 0 0 0 0 4.4758 -0.5945 0.5081 C 0 0 0 0 0 0 0 0 0 3.7942 0.6408 0.0157 C 0 0 0 0 0 0 0 0 0 4.5638 -1.5234 3.0688 C 0 0 0 0 0 0 0 0 0 1.0907 -1.9571 -2.0075 C 0 0 0 0 0 0 0 0 0 5.3967 -2.7334 2.6408 C 0 0 0 0 0 0 0 0 0 0.2836 -0.7297 -1.7101 C 0 0 0 0 0 0 0 0 0 1.6551 1.6886 -0.5866 C 0 0 0 0 0 0 0 0 0 6.8181 -2.8446 3.1959 C 0 0 0 0 0 0 0 0 0 5.7214 -3.7806 3.7079 C 0 0 0 0 0 0 0 0 0 4.4416 1.7656 -0.4646 C 0 0 0 0 0 0 0 0 0 2.3208 2.8202 -1.0710 C 0 0 0 0 0 0 0 0 0 3.7113 2.8231 -0.9815 C 0 0 0 0 0 0 0 0 0 4.0095 -2.6324 0.7988 H 0 0 0 0 0 0 0 0 0 -0.6752 -0.3445 0.1873 H 0 0 0 0 0 0 0 0 0 0.7643 0.7333 2.1637 H 0 0 0 0 0 0 0 0 0 0.6001 -1.0348 2.3308 H 0 0 0 0 0 0 0 0 0 2.9999 -1.0364 -1.6716 H 0 0 0 0 0 0 0 0 0 2.9913 -2.8076 -1.4646 H 0 0 0 0 0 0 0 0 0 2.4554 -0.1747 3.7476 H 0 0 0 0 0 0 0 0 0 3.2307 0.5218 2.3085 H 0 0 0 0 0 0 0 0 0 5.1237 -0.3264 1.3426 H 0 0 0 0 0 0 0 0 0 5.0942 -0.9954 -0.2951 H 0 0 0 0 0 0 0 0 0 5.0818 -0.6072 2.7852 H 0 0 0 0 0 0 0 0 0 4.4244 -1.5423 4.1497 H 0 0 0 0 0 0 0 0 0 5.2243 -3.0869 1.6242 H 0 0 0 0 0 0 0 0 0 1.2574 -2.0317 -3.0821 H 0 0 0 0 0 0 0 0 0 0.5444 -2.8364 -1.6662 H 0 0 0 0 0 0 0 0 0 7.5808 -3.2717 2.5447 H 0 0 0 0 0 0 0 0 0 7.1599 -2.0558 3.8660 H 0 0 0 0 0 0 0 0 0 5.3417 -3.6076 4.7149 H 0 0 0 0 0 0 0 0 0 5.7626 -4.8235 3.3935 H 0 0 0 0 0 0 0 0 0 1.8741 -3.6053 0.5026 H 0 0 0 0 0 0 0 0 0 5.5199 1.8193 -0.4362 H 0 0 0 0 0 0 0 0 0 4.2463 3.6933 -1.3321 H 0 0 0 0 0 0 0 0 0 1.4464 4.4764 -0.8782 H 0 0 0 0 0 0 0 0 0 1 9 1 0 2 0 0 1 20 1 0 2 0 0 7 2 1 0 2 0 0 2 45 1 0 2 0 0 3 19 2 0 2 0 0 4 24 1 0 2 0 0 4 48 1 0 2 0 0 8 5 1 0 2 0 0 5 13 1 0 2 0 0 5 16 1 0 2 0 0 6 7 1 0 2 0 0 6 9 1 0 2 0 0 6 10 1 0 2 0 0 6 11 1 0 2 0 0 7 8 1 0 2 0 0 7 12 1 0 2 0 0 8 14 1 0 2 0 0 8 26 1 0 2 0 0 9 19 1 0 2 0 0 9 27 1 0 2 0 0 10 13 1 0 2 0 0 10 28 1 0 2 0 0 10 29 1 0 2 0 0 11 15 2 0 2 0 0 11 20 1 0 2 0 0 12 17 1 0 2 0 0 12 30 1 0 2 0 0 12 31 1 0 2 0 0 13 32 1 0 2 0 0 13 33 1 0 2 0 0 14 15 1 0 2 0 0 14 34 1 0 2 0 0 14 35 1 0 2 0 0 15 23 1 0 2 0 0 16 18 1 0 2 0 0 16 36 1 0 2 0 0 16 37 1 0 2 0 0 17 19 1 0 2 0 0 17 39 1 0 2 0 0 17 40 1 0 2 0 0 18 21 1 0 2 0 0 18 22 1 0 2 0 0 18 38 1 0 2 0 0 20 24 2 0 2 0 0 21 22 1 0 2 0 0 21 41 1 0 2 0 0 21 42 1 0 2 0 0 22 43 1 0 2 0 0 22 44 1 0 2 0 0 23 25 2 0 2 0 0 23 46 1 0 2 0 0 24 25 1 0 2 0 0 25 47 1 0 2 0 0 M END > NALTREXONE > 560 $$$$ edesign 40 41 0 0 0 0 0 0 0 0 0 4.8214 5.2975 -0.7142 F 0 0 0 0 0 0 0 0 0 5.7748 3.3163 -1.3348 F 0 0 0 0 0 0 0 0 0 5.6525 3.8823 0.8751 F 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -2.1904 -1.1853 -2.5595 N 0 0 0 0 0 0 0 0 0 0.2338 0.0208 0.0981 C 0 0 0 0 0 0 0 0 0 -0.9496 -0.7472 -0.4941 C 0 0 0 0 0 0 0 0 0 0.4123 -0.3678 1.5432 C 0 0 0 0 0 0 0 0 0 -1.0541 -0.4479 -1.9909 C 0 0 0 0 0 0 0 0 0 1.3826 -1.2865 1.8971 C 0 0 0 0 0 0 0 0 0 -0.3906 0.1988 2.5154 C 0 0 0 0 0 0 0 0 0 1.1934 2.0355 -0.0795 C 0 0 0 0 0 0 0 0 0 1.5463 -1.6430 3.2226 C 0 0 0 0 0 0 0 0 0 -0.2269 -0.1577 3.8410 C 0 0 0 0 0 0 0 0 0 1.8768 2.0502 -1.2868 C 0 0 0 0 0 0 0 0 0 1.7456 2.6502 1.0349 C 0 0 0 0 0 0 0 0 0 3.6581 3.2786 -0.2615 C 0 0 0 0 0 0 0 0 0 0.7400 -1.0804 4.1943 C 0 0 0 0 0 0 0 0 0 -2.2340 -0.8556 -3.9904 C 0 0 0 0 0 0 0 0 0 3.1074 2.6716 -1.3751 C 0 0 0 0 0 0 0 0 0 2.9765 3.2703 0.9414 C 0 0 0 0 0 0 0 0 0 5.0008 3.9558 -0.3606 C 0 0 0 0 0 0 0 0 0 1.1393 -0.2220 -0.4579 H 0 0 0 0 0 0 0 0 0 -0.7989 -1.8166 -0.3470 H 0 0 0 0 0 0 0 0 0 -1.8689 -0.4380 0.0033 H 0 0 0 0 0 0 0 0 0 -0.1348 -0.7571 -2.4883 H 0 0 0 0 0 0 0 0 0 -1.2048 0.6215 -2.1380 H 0 0 0 0 0 0 0 0 0 2.0126 -1.7261 1.1379 H 0 0 0 0 0 0 0 0 0 -1.1455 0.9201 2.2395 H 0 0 0 0 0 0 0 0 0 -1.9613 -2.1658 -2.4947 H 0 0 0 0 0 0 0 0 0 2.3040 -2.3613 3.4990 H 0 0 0 0 0 0 0 0 0 -0.8539 0.2852 4.6006 H 0 0 0 0 0 0 0 0 0 1.4472 1.5759 -2.1568 H 0 0 0 0 0 0 0 0 0 1.2134 2.6443 1.9747 H 0 0 0 0 0 0 0 0 0 0.8676 -1.3591 5.2298 H 0 0 0 0 0 0 0 0 0 -2.3695 0.2192 -4.1116 H 0 0 0 0 0 0 0 0 0 -1.2995 -1.1595 -4.4619 H 0 0 0 0 0 0 0 0 0 -3.0655 -1.3818 -4.4592 H 0 0 0 0 0 0 0 0 0 3.6399 2.6831 -2.3146 H 0 0 0 0 0 0 0 0 0 3.4067 3.7489 1.8087 H 0 0 0 0 0 0 0 0 0 1 22 1 0 2 0 0 2 22 1 0 2 0 0 3 22 1 0 2 0 0 4 6 1 0 2 0 0 4 12 1 0 2 0 0 5 9 1 0 2 0 0 5 19 1 0 2 0 0 5 30 1 0 2 0 0 6 7 1 0 2 0 0 6 8 1 0 2 0 0 6 23 1 0 2 0 0 7 9 1 0 2 0 0 7 24 1 0 2 0 0 7 25 1 0 2 0 0 8 10 2 0 2 0 0 8 11 1 0 2 0 0 9 26 1 0 2 0 0 9 27 1 0 2 0 0 10 13 1 0 2 0 0 10 28 1 0 2 0 0 11 14 2 0 2 0 0 11 29 1 0 2 0 0 12 15 2 0 2 0 0 12 16 1 0 2 0 0 13 18 2 0 2 0 0 13 31 1 0 2 0 0 14 18 1 0 2 0 0 14 32 1 0 2 0 0 15 20 1 0 2 0 0 15 33 1 0 2 0 0 16 21 2 0 2 0 0 16 34 1 0 2 0 0 17 20 2 0 2 0 0 17 21 1 0 2 0 0 17 22 1 0 2 0 0 18 35 1 0 2 0 0 19 36 1 0 2 0 0 19 37 1 0 2 0 0 19 38 1 0 2 0 0 20 39 1 0 2 0 0 21 40 1 0 2 0 0 M END > FLUOXETINE > 561 $$$$ edesign 27 26 0 0 0 0 0 0 0 0999 -0.5454 2.2370 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8776 0.7881 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7639 4.0850 0.0048 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.0103 0.0193 -0.6162 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9463 2.4681 -0.2767 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3084 3.9077 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1371 0.3518 -0.1166 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2385 2.2442 -1.6574 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1903 3.9359 -1.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 5.4252 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4325 3.0714 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5281 1.7781 0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 2.8640 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7851 2.4933 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9791 4.1142 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8156 4.5950 -0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3503 -0.5780 -0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7046 2.8732 -2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5693 4.5643 -2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2330 4.2386 -1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0851 2.8941 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8080 5.5359 1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2044 5.5568 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6283 6.1773 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 2.0770 0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 3.2030 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1160 3.1821 1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 M CHG 1 3 1 M END > LEVOCARNITINE > 562 $$$$ edesign 60 62 0 0 0 0 0 0 0 0999 -1.1460 1.0279 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6769 0.4570 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1043 1.7948 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8254 -0.1568 -0.2561 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0925 3.2556 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0912 0.7217 1.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1159 -0.0304 1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0705 5.9983 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2739 5.3405 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1214 5.2829 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2890 3.9775 0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1145 3.9197 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 1.2253 0.9064 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0666 6.4238 0.3119 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.9308 6.2810 -0.3384 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0596 7.3415 -0.1540 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 0.5094 -1.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3068 9.8677 0.2163 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 1.0122 3.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0991 7.9441 1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1721 -0.4759 1.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1195 9.4667 0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4529 9.7658 1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1439 11.2931 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1301 -0.6891 -2.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4936 -0.6358 -3.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1872 0.5639 3.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7521 9.9232 0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 11.4552 -1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2037 -0.1771 3.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -1.8343 -3.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2242 3.4674 0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0406 3.3647 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8511 0.4777 -2.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4937 1.4328 -2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3362 1.5855 3.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0366 7.6101 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 7.6531 1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9680 -1.0558 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7787 9.7923 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1511 9.9282 1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4418 8.7921 1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3889 10.5518 1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0947 11.7000 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8217 11.8285 0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6585 -0.6573 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6989 -1.6125 -2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 -0.6676 -4.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0624 0.2876 -3.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2218 0.7869 4.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6034 9.7932 1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7881 10.9176 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7905 9.1710 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 11.1371 -0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 10.8426 -2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0399 12.5013 -1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0281 -0.5238 3.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2146 -1.8026 -2.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 -2.7577 -3.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8704 -1.7964 -4.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 17 1 0 0 0 0 3 5 1 0 0 0 0 3 13 2 0 0 0 0 4 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 7 2 0 0 0 0 6 19 1 0 0 0 0 7 21 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 16 20 1 0 0 0 0 17 25 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 27 2 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 30 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 28 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 29 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 31 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 30 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > AMIODARONE > 563 $$$$ edesign 55 56 0 0 0 0 0 0 0 0999 0.8683 0.7504 -1.3566 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4714 -0.3487 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1738 1.4128 -1.2206 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0896 -2.1094 -0.0784 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9009 -0.9235 -0.9246 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3529 1.9073 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2775 -3.1400 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0890 -2.9518 -0.7490 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9987 -1.2058 -1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2187 -0.8751 0.1121 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 1.7284 1.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1462 -3.0377 1.3549 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4731 -4.3146 -1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0677 1.4837 -2.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 2.5466 0.5410 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4819 -3.4215 -0.3632 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3453 -4.1360 -2.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1867 2.6054 -2.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2613 -5.4783 -2.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1088 2.2102 -3.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9604 0.1244 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6270 -3.6029 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2446 -6.2364 -3.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3273 -5.9489 -1.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8670 -3.9117 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8837 -7.1802 -1.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 -7.4677 -3.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3739 -7.9410 -2.9926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9719 0.7145 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -2.6205 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4096 -2.4697 -1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 -4.7577 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2384 -4.9695 -1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5220 0.7891 -2.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 2.2074 -1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5952 2.8639 1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7458 -3.6928 -3.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4200 -3.4810 -1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9121 3.5277 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1624 2.7030 -2.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5218 1.5353 -3.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6744 3.0933 -3.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7848 0.4985 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9009 0.9499 -1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9504 -0.3288 -0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4356 -4.4309 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7947 -2.6910 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -5.8669 -4.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7256 -5.3545 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0585 -3.0837 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6993 -4.8236 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7266 -4.0479 0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7169 -7.5475 -1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0834 -8.0600 -4.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8088 -8.9028 -3.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 2 5 1 0 0 0 0 2 10 2 0 0 0 0 3 6 1 0 0 0 0 3 18 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 30 1 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 6 11 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 13 17 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 20 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 27 2 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > ENALAPRIL > 564 $$$$ edesign 61 63 0 0 0 0 0 0 0 0999 -1.0629 -0.7079 -0.7278 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3261 0.3500 1.9380 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -0.3167 1.3581 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1547 -0.1239 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3041 0.0698 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0388 -2.0039 -1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 -1.9964 3.0943 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3698 0.8654 -2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7555 0.1158 1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2030 -1.8111 1.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1272 0.3619 3.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2649 1.7709 1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1924 -2.5591 -1.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 -2.7384 -1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1374 -3.4044 3.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0145 -3.6732 4.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9587 0.3189 -3.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8461 2.1439 -2.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0149 2.5155 2.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5808 1.7437 3.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 -5.1821 5.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 -3.0939 5.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1651 -3.8407 -2.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1605 -4.0194 -1.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0189 1.0487 -4.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9063 2.8737 -3.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4905 2.3252 -4.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9910 -4.5710 -2.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0278 -0.6168 -0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1890 0.9408 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1576 -0.6063 -0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3267 0.7489 0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 -2.3201 1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 -2.2254 1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0735 0.2086 3.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7300 -0.4194 3.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7751 1.9075 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2307 2.1092 1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1098 -1.9894 -1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0398 -2.3080 -0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6834 -3.8931 2.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0866 -3.7983 2.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8921 -3.2024 5.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3715 -0.6784 -3.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3902 2.5727 -1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 2.4480 2.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6962 3.5564 2.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7539 2.2569 4.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4218 1.6382 4.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 -5.6529 4.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1411 -5.3736 6.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9209 -5.5948 4.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2804 -2.0190 5.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1444 -3.2854 6.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -3.5647 5.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0617 -4.2731 -2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 -4.5909 -1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4784 0.6215 -5.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4974 3.8727 -3.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5372 2.8953 -5.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9724 -5.5732 -2.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 9 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 8 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 13 1 0 0 0 0 6 14 2 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 17 2 0 0 0 0 8 18 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 20 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 19 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 23 2 0 0 0 0 13 39 1 0 0 0 0 14 24 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 43 1 0 0 0 0 17 25 1 0 0 0 0 17 44 1 0 0 0 0 18 26 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 28 1 0 0 0 0 23 56 1 0 0 0 0 24 28 2 0 0 0 0 24 57 1 0 0 0 0 25 27 2 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 M END > BEPRIDIL > DISCONTINUED > 565 $$$$ edesign 165170 0 0 0 0 0 0 0 0 0 0.6454 9.0626 11.5271 O 0 0 0 0 0 0 0 0 0 2.7854 6.1492 12.5167 O 0 0 0 0 0 0 0 0 0 1.2653 5.1451 9.0166 O 0 0 0 0 0 0 0 0 0 -2.4980 4.6597 6.6013 O 0 0 0 0 0 0 0 0 0 -0.6639 0.9441 4.3316 O 0 0 0 0 0 0 0 0 0 0.4913 -3.3964 -9.5703 O 0 0 0 0 0 0 0 0 0 -1.3758 2.1456 -0.0759 O 0 0 0 0 0 0 0 0 0 1.5070 -3.4267 -14.0339 O 0 0 0 0 0 0 0 0 0 1.1269 0.1264 -6.6443 O 0 0 0 0 0 0 0 0 0 -0.0809 -1.5634 -2.5136 O 0 0 0 0 0 0 0 0 0 1.8139 1.0785 0.2307 O 0 0 0 0 0 0 0 0 0 -5.0203 2.6964 -2.8505 O 0 0 0 0 0 0 0 0 0 2.7582 8.7550 12.1302 N 0 0 0 0 0 0 0 0 0 0.4894 7.0772 9.7826 N 0 0 0 0 0 0 0 0 0 4.9633 5.7888 12.2959 N 0 0 0 0 0 0 0 0 0 -0.9817 4.1238 8.1296 N 0 0 0 0 0 0 0 0 0 -1.9535 2.6457 4.9344 N 0 0 0 0 0 0 0 0 0 3.8360 6.6949 5.7736 N 0 0 0 0 0 0 0 0 0 -1.1938 0.9180 1.7631 N 0 0 0 0 0 0 0 0 0 1.9095 -3.1497 -11.8188 N 0 0 0 0 0 0 0 0 0 1.4636 -1.7493 -8.4461 N 0 0 0 0 0 0 0 0 0 0.1026 -1.0721 -5.0834 N 0 0 0 0 0 0 0 0 0 -0.2020 0.5232 -1.7695 N 0 0 0 0 0 0 0 0 0 2.4947 7.8890 4.3053 N 0 0 0 0 0 0 0 0 0 3.4064 5.7780 3.6866 N 0 0 0 0 0 0 0 0 0 -0.6583 2.8528 -7.6165 N 0 0 0 0 0 0 0 0 0 2.5697 -4.8417 -8.2757 N 0 0 0 0 0 0 0 0 0 1.0407 -6.3644 -8.2950 N 0 0 0 0 0 0 0 0 0 4.0634 8.0814 12.0663 C 0 0 0 0 0 0 0 0 0 4.9500 8.6945 13.1707 C 0 0 0 0 0 0 0 0 0 3.9122 9.2824 14.1631 C 0 0 0 0 0 0 0 0 0 2.8014 9.7692 13.1993 C 0 0 0 0 0 0 0 0 0 1.6993 8.4928 11.3387 C 0 0 0 0 0 0 0 0 0 1.8250 7.4916 10.2194 C 0 0 0 0 0 0 0 0 0 3.8903 6.6042 12.3092 C 0 0 0 0 0 0 0 0 0 2.5703 8.1298 9.0455 C 0 0 0 0 0 0 0 0 0 2.8361 7.0707 7.9737 C 0 0 0 0 0 0 0 0 0 -1.0581 5.4535 8.7398 C 0 0 0 0 0 0 0 0 0 0.3158 5.8797 9.1891 C 0 0 0 0 0 0 0 0 0 -1.9979 5.4078 9.9462 C 0 0 0 0 0 0 0 0 0 4.7950 4.3528 12.5320 C 0 0 0 0 0 0 0 0 0 3.5815 7.7089 6.7998 C 0 0 0 0 0 0 0 0 0 -1.5452 2.5170 6.3354 C 0 0 0 0 0 0 0 0 0 -3.3928 4.9754 9.4900 C 0 0 0 0 0 0 0 0 0 -1.4632 4.4058 10.9715 C 0 0 0 0 0 0 0 0 0 -1.7100 3.8438 7.0306 C 0 0 0 0 0 0 0 0 0 -2.4178 1.4673 7.0265 C 0 0 0 0 0 0 0 0 0 6.1582 3.6614 12.4635 C 0 0 0 0 0 0 0 0 0 -1.9408 1.2761 8.4676 C 0 0 0 0 0 0 0 0 0 -3.8741 1.9363 7.0293 C 0 0 0 0 0 0 0 0 0 -1.8727 1.9386 2.5654 C 0 0 0 0 0 0 0 0 0 -1.4527 1.8062 4.0066 C 0 0 0 0 0 0 0 0 0 1.9325 -2.0412 -10.8572 C 0 0 0 0 0 0 0 0 0 -3.3870 1.7495 2.4560 C 0 0 0 0 0 0 0 0 0 3.2563 6.7856 4.6098 C 0 0 0 0 0 0 0 0 0 1.1622 -0.8885 -11.5385 C 0 0 0 0 0 0 0 0 0 -0.0014 0.0893 -4.1965 C 0 0 0 0 0 0 0 0 0 0.7939 -2.1420 -7.2037 C 0 0 0 0 0 0 0 0 0 1.3481 -1.2267 -13.0359 C 0 0 0 0 0 0 0 0 0 -1.2518 0.8947 -4.5553 C 0 0 0 0 0 0 0 0 0 -0.2955 0.0695 -0.3797 C 0 0 0 0 0 0 0 0 0 1.2437 -2.4451 -9.5792 C 0 0 0 0 0 0 0 0 0 -0.9938 1.1194 0.4456 C 0 0 0 0 0 0 0 0 0 -3.8237 2.0029 1.0361 C 0 0 0 0 0 0 0 0 0 1.5896 -2.7200 -13.0517 C 0 0 0 0 0 0 0 0 0 1.6043 -3.2405 -6.5127 C 0 0 0 0 0 0 0 0 0 0.6870 -0.9473 -6.2914 C 0 0 0 0 0 0 0 0 0 -1.1015 1.4644 -5.9423 C 0 0 0 0 0 0 0 0 0 -0.0975 -0.3774 -2.7668 C 0 0 0 0 0 0 0 0 0 -1.4146 0.7853 -7.2019 C 0 0 0 0 0 0 0 0 0 1.1107 -0.1642 0.1762 C 0 0 0 0 0 0 0 0 0 1.6078 -4.4783 -7.3722 C 0 0 0 0 0 0 0 0 0 -0.6562 2.6908 -6.2578 C 0 0 0 0 0 0 0 0 0 -1.1168 1.7053 -8.2240 C 0 0 0 0 0 0 0 0 0 -3.8603 0.9602 0.1288 C 0 0 0 0 0 0 0 0 0 -4.1924 3.2766 0.6444 C 0 0 0 0 0 0 0 0 0 -1.9049 -0.4809 -7.5258 C 0 0 0 0 0 0 0 0 0 -1.3156 1.3379 -9.5506 C 0 0 0 0 0 0 0 0 0 -4.2607 1.1898 -1.1733 C 0 0 0 0 0 0 0 0 0 -4.5935 3.5114 -0.6565 C 0 0 0 0 0 0 0 0 0 0.6648 -5.4394 -7.3993 C 0 0 0 0 0 0 0 0 0 -4.6261 2.4679 -1.5702 C 0 0 0 0 0 0 0 0 0 -2.0934 -0.8207 -8.8360 C 0 0 0 0 0 0 0 0 0 -1.7997 0.0826 -9.8479 C 0 0 0 0 0 0 0 0 0 2.1808 -6.0130 -8.8239 C 0 0 0 0 0 0 0 0 0 4.5191 8.2478 11.0902 H 0 0 0 0 0 0 0 0 0 5.5522 7.9249 13.6535 H 0 0 0 0 0 0 0 0 0 5.5835 9.4825 12.7636 H 0 0 0 0 0 0 0 0 0 3.5355 8.5122 14.8362 H 0 0 0 0 0 0 0 0 0 4.3360 10.1157 14.7236 H 0 0 0 0 0 0 0 0 0 3.0581 10.7448 12.7865 H 0 0 0 0 0 0 0 0 0 1.8434 9.8156 13.7171 H 0 0 0 0 0 0 0 0 0 2.3786 6.6210 10.5711 H 0 0 0 0 0 0 0 0 0 1.9639 8.9307 8.6223 H 0 0 0 0 0 0 0 0 0 3.5183 8.5381 9.3958 H 0 0 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2 0 2 0 0 2 35 2 0 2 0 0 3 39 2 0 2 0 0 4 46 2 0 2 0 0 5 52 2 0 2 0 0 6 62 2 0 2 0 0 7 63 2 0 2 0 0 8 65 2 0 2 0 0 9 67 2 0 2 0 0 10 69 2 0 2 0 0 11 71 1 0 2 0 0 11163 1 0 2 0 0 12 82 1 0 2 0 0 12165 1 0 2 0 0 13 29 1 0 2 0 0 13 32 1 0 2 0 0 13 33 1 0 2 0 0 34 14 1 0 2 0 0 14 39 1 0 2 0 0 14 96 1 0 2 0 0 15 35 1 0 2 0 0 15 41 1 0 2 0 0 15 99 1 0 2 0 0 38 16 1 0 2 0 0 16 46 1 0 2 0 0 16106 1 0 2 0 0 43 17 1 0 2 0 0 17 52 1 0 2 0 0 17118 1 0 2 0 0 18 42 1 0 2 0 0 18 55 2 0 2 0 0 51 19 1 0 2 0 0 19 63 1 0 2 0 0 19132 1 0 2 0 0 20 53 1 0 2 0 0 20 65 1 0 2 0 0 20139 1 0 2 0 0 58 21 1 0 2 0 0 21 62 1 0 2 0 0 21140 1 0 2 0 0 57 22 1 0 2 0 0 22 67 1 0 2 0 0 22143 1 0 2 0 0 23 61 1 0 2 0 0 23 69 1 0 2 0 0 23144 1 0 2 0 0 24 55 1 0 2 0 0 24147 1 0 2 0 0 24148 1 0 2 0 0 25 55 1 0 2 0 0 25149 1 0 2 0 0 25150 1 0 2 0 0 26 73 1 0 2 0 0 26 74 1 0 2 0 0 26154 1 0 2 0 0 27 72 1 0 2 0 0 27 85 1 0 2 0 0 27157 1 0 2 0 0 28 81 1 0 2 0 0 28 85 2 0 2 0 0 29 30 1 0 2 0 0 29 35 1 0 2 0 0 29 86 1 0 2 0 0 30 31 1 0 2 0 0 30 87 1 0 2 0 0 30 88 1 0 2 0 0 31 32 1 0 2 0 0 31 89 1 0 2 0 0 31 90 1 0 2 0 0 32 91 1 0 2 0 0 32 92 1 0 2 0 0 33 34 1 0 2 0 0 34 36 1 0 2 0 0 34 93 1 0 2 0 0 36 37 1 0 2 0 0 36 94 1 0 2 0 0 36 95 1 0 2 0 0 37 42 1 0 2 0 0 37 97 1 0 2 0 0 37 98 1 0 2 0 0 38 39 1 0 2 0 0 38 40 1 0 2 0 0 38100 1 0 2 0 0 40 44 1 0 2 0 0 40 45 1 0 2 0 0 40101 1 0 2 0 0 41 48 1 0 2 0 0 41102 1 0 2 0 0 41103 1 0 2 0 0 42104 1 0 2 0 0 42105 1 0 2 0 0 43 46 1 0 2 0 0 43 47 1 0 2 0 0 43107 1 0 2 0 0 44108 1 0 2 0 0 44109 1 0 2 0 0 44110 1 0 2 0 0 45111 1 0 2 0 0 45112 1 0 2 0 0 45113 1 0 2 0 0 47 49 1 0 2 0 0 47 50 1 0 2 0 0 47114 1 0 2 0 0 48115 1 0 2 0 0 48116 1 0 2 0 0 48117 1 0 2 0 0 49119 1 0 2 0 0 49120 1 0 2 0 0 49121 1 0 2 0 0 50122 1 0 2 0 0 50123 1 0 2 0 0 50124 1 0 2 0 0 51 52 1 0 2 0 0 51 54 1 0 2 0 0 51125 1 0 2 0 0 53 56 1 0 2 0 0 53 62 1 0 2 0 0 53126 1 0 2 0 0 54 64 1 0 2 0 0 54127 1 0 2 0 0 54128 1 0 2 0 0 56 59 1 0 2 0 0 56129 1 0 2 0 0 56130 1 0 2 0 0 57 60 1 0 2 0 0 57 69 1 0 2 0 0 57131 1 0 2 0 0 58 66 1 0 2 0 0 58 67 1 0 2 0 0 58133 1 0 2 0 0 59 65 1 0 2 0 0 59134 1 0 2 0 0 59135 1 0 2 0 0 60 68 1 0 2 0 0 60136 1 0 2 0 0 60137 1 0 2 0 0 61 63 1 0 2 0 0 61 71 1 0 2 0 0 61138 1 0 2 0 0 64 75 2 0 2 0 0 64 76 1 0 2 0 0 66 72 1 0 2 0 0 66141 1 0 2 0 0 66142 1 0 2 0 0 68 70 1 0 2 0 0 68 73 2 0 2 0 0 70 74 1 0 2 0 0 70 77 2 0 2 0 0 71145 1 0 2 0 0 71146 1 0 2 0 0 72 81 2 0 2 0 0 73151 1 0 2 0 0 74 78 2 0 2 0 0 75 79 1 0 2 0 0 75152 1 0 2 0 0 76 80 2 0 2 0 0 76153 1 0 2 0 0 77 83 1 0 2 0 0 77155 1 0 2 0 0 78 84 1 0 2 0 0 78156 1 0 2 0 0 79 82 2 0 2 0 0 79158 1 0 2 0 0 80 82 1 0 2 0 0 80159 1 0 2 0 0 81160 1 0 2 0 0 83 84 2 0 2 0 0 83161 1 0 2 0 0 84162 1 0 2 0 0 85164 1 0 2 0 0 M END > LEUPROLIDE > 566 $$$$ edesign 24 24 0 0 0 0 0 0 0 0999 V2000 -0.3162 -2.0181 2.9964 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0326 -2.2739 -2.3529 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2862 -0.5153 -0.0126 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0702 1.3243 0.0605 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0070 1.3229 -2.0719 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5088 3.3580 -0.9866 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6214 -2.3135 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0283 -0.8625 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2787 -2.9238 1.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5959 -3.0371 -0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0944 -4.2561 1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2226 -4.3693 -0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1916 -0.0007 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1251 -4.9771 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5247 1.9958 -0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7324 -0.6910 -0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5008 -0.6080 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3619 -4.7327 2.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2027 -4.9343 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 -6.0169 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4099 1.8113 -2.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9476 0.3554 -2.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1654 3.8371 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 3.8488 -1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 13 2 0 0 0 0 4 13 1 0 0 0 0 4 15 2 0 0 0 0 5 15 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 15 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 14 20 1 0 0 0 0 M END > GUANFACINE > 567 $$$$ edesign 40 44 0 0 0 0 0 0 0 0 0 -0.3209 1.5496 0.6359 O 0 0 0 0 0 0 0 0 0 -0.8839 0.6106 -1.8148 O 0 0 0 0 0 0 0 0 0 0.4495 4.4611 0.4732 O 0 0 0 0 0 0 0 0 0 3.2392 -1.5927 2.4376 N 0 0 0 0 0 0 0 0 0 1.1582 -0.1972 1.0165 C 0 0 0 0 0 0 0 0 0 2.0644 -1.2040 0.3252 C 0 0 0 0 0 0 0 0 0 3.4144 -1.1753 1.0443 C 0 0 0 0 0 0 0 0 0 -0.1712 0.1254 0.3514 C 0 0 0 0 0 0 0 0 0 0.9985 -0.5764 2.4878 C 0 0 0 0 0 0 0 0 0 1.8678 1.1308 0.9162 C 0 0 0 0 0 0 0 0 0 2.2400 -0.8315 -1.1455 C 0 0 0 0 0 0 0 0 0 4.1432 0.1541 0.9623 C 0 0 0 0 0 0 0 0 0 2.3952 -0.6105 3.1214 C 0 0 0 0 0 0 0 0 0 3.2284 1.3347 0.9134 C 0 0 0 0 0 0 0 0 0 0.8763 -0.9152 -1.8355 C 0 0 0 0 0 0 0 0 0 -0.1063 -0.0216 -1.1410 C 0 0 0 0 0 0 0 0 0 0.9057 2.1091 0.7104 C 0 0 0 0 0 0 0 0 0 4.5638 -1.5234 3.0688 C 0 0 0 0 0 0 0 0 0 3.6398 2.6533 0.8285 C 0 0 0 0 0 0 0 0 0 1.3335 3.4387 0.6237 C 0 0 0 0 0 0 0 0 0 2.7059 3.6679 0.6979 C 0 0 0 0 0 0 0 0 0 1.6299 -2.2005 0.4044 H 0 0 0 0 0 0 0 0 0 4.0529 -1.9167 0.5639 H 0 0 0 0 0 0 0 0 0 -0.9846 -0.4569 0.7844 H 0 0 0 0 0 0 0 0 0 0.3817 0.1656 2.9948 H 0 0 0 0 0 0 0 0 0 0.5338 -1.5592 2.5668 H 0 0 0 0 0 0 0 0 0 2.6275 0.1844 -1.2220 H 0 0 0 0 0 0 0 0 0 2.9330 -1.5270 -1.6190 H 0 0 0 0 0 0 0 0 0 4.7914 0.2508 1.8333 H 0 0 0 0 0 0 0 0 0 4.7644 0.1568 0.0667 H 0 0 0 0 0 0 0 0 0 2.3076 -0.8804 4.1738 H 0 0 0 0 0 0 0 0 0 2.8521 0.3759 3.0412 H 0 0 0 0 0 0 0 0 0 0.9771 -0.6026 -2.8748 H 0 0 0 0 0 0 0 0 0 0.5167 -1.9437 -1.8023 H 0 0 0 0 0 0 0 0 0 4.8394 -0.4799 3.2215 H 0 0 0 0 0 0 0 0 0 4.5355 -2.0361 4.0302 H 0 0 0 0 0 0 0 0 0 5.2996 -2.0027 2.4230 H 0 0 0 0 0 0 0 0 0 4.6925 2.8921 0.8644 H 0 0 0 0 0 0 0 0 0 3.0591 4.6875 0.6516 H 0 0 0 0 0 0 0 0 0 0.2043 4.7517 1.3624 H 0 0 0 0 0 0 0 0 0 1 8 1 0 2 0 0 1 17 1 0 2 0 0 2 16 2 0 2 0 0 3 20 1 0 2 0 0 3 40 1 0 2 0 0 7 4 1 0 2 0 0 4 13 1 0 2 0 0 4 18 1 0 2 0 0 5 6 1 0 2 0 0 5 8 1 0 2 0 0 5 9 1 0 2 0 0 5 10 1 0 2 0 0 6 7 1 0 2 0 0 6 11 1 0 2 0 0 6 22 1 0 2 0 0 7 12 1 0 2 0 0 7 23 1 0 2 0 0 8 16 1 0 2 0 0 8 24 1 0 2 0 0 9 13 1 0 2 0 0 9 25 1 0 2 0 0 9 26 1 0 2 0 0 10 14 2 0 2 0 0 10 17 1 0 2 0 0 11 15 1 0 2 0 0 11 27 1 0 2 0 0 11 28 1 0 2 0 0 12 14 1 0 2 0 0 12 29 1 0 2 0 0 12 30 1 0 2 0 0 13 31 1 0 2 0 0 13 32 1 0 2 0 0 14 19 1 0 2 0 0 15 16 1 0 2 0 0 15 33 1 0 2 0 0 15 34 1 0 2 0 0 17 20 2 0 2 0 0 18 35 1 0 2 0 0 18 36 1 0 2 0 0 18 37 1 0 2 0 0 19 21 2 0 2 0 0 19 38 1 0 2 0 0 20 21 1 0 2 0 0 21 39 1 0 2 0 0 M END > HYDROMORPHONE > 568 $$$$ edesign 53 56 0 0 0 0 0 0 0 0999 -0.0166 1.3736 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2312 2.0724 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4218 1.4028 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2065 -0.7106 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4304 0.0027 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6379 -0.7372 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5656 -2.0603 0.0085 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 -2.6913 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2406 -2.0528 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3870 -4.0751 -0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8062 -4.4871 -1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7436 -6.0163 -1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0985 -6.5468 -1.1373 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8585 -6.0350 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7901 -4.5046 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6266 -7.4714 -1.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0164 -7.9982 -1.7148 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0650 -8.7797 -0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0271 -9.9538 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4459 -9.7427 -2.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3752 -8.9666 -2.7244 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8593 -0.0963 0.0252 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1547 2.0617 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2037 1.0914 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2245 3.4325 0.0269 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5904 3.8522 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9833 -7.8795 -2.9072 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7351 -7.1787 -1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3523 1.9509 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9425 -0.5352 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4248 -4.1125 -2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7999 -4.0782 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3837 -6.3259 -2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0723 -6.3909 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8973 -6.3569 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4215 -6.4116 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2879 -4.1090 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2877 -4.1290 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0745 -9.1527 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4591 -8.1504 0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5121 -10.9073 -0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8967 -9.9050 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5387 -10.7019 -2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3851 -9.1920 -2.1958 H 0 0 0 0 0 0 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-5.6866 3.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1094 -4.7342 4.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4755 -3.5079 3.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 -5.9181 3.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5176 -4.5852 4.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 -0.1547 2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 -2.6140 -2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 -0.1579 -2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9055 1.6467 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5564 -4.1619 1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 40 1 0 0 0 0 2 4 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 19 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 17 2 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 18 39 1 0 0 0 0 M END > DEZOCINE > DISCONTINUED > 571 $$$$ edesign 54 56 0 0 0 0 0 0 0 0999 0.0659 1.4996 -0.0432 N 0 3 0 0 0 0 0 0 0 0 0 0 0.4181 0.0560 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3822 2.1817 -0.1602 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1696 -0.9845 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1397 -1.4533 -0.4447 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3961 0.4814 1.3605 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0877 -0.3043 1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1219 1.9761 1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3307 0.0296 0.3453 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1469 -1.5215 1.6911 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4948 -0.0278 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1319 1.3769 -1.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8077 1.8651 -1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9603 -2.5940 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7994 -0.6314 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5729 1.8245 1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3654 -1.9250 -1.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 -0.8163 -2.2616 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3357 -2.4800 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3372 -3.7521 0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1274 1.0987 -1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 3.3689 -1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0900 -4.7984 1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0885 -3.5263 0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4658 -4.6867 1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4484 -0.5719 -0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 3.2368 -0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8248 0.3135 2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4235 -0.0423 2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2997 -1.3731 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0657 2.5209 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 2.3406 1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2439 -0.7772 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0348 -0.2621 -2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9853 1.8332 -2.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1943 1.3182 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3172 1.6108 -2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0911 1.5449 2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7739 2.8949 1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 1.2749 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0604 -2.3461 -2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6423 -2.6857 -1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2052 -1.1561 -3.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8222 -1.5736 -0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2623 -3.8393 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6179 1.3530 -0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7756 1.3699 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9288 0.0273 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5646 3.6254 -0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1476 3.9150 -1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 3.6378 -1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6031 -5.7029 1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1630 -3.4372 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0540 -5.5042 1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 2 26 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 3 27 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 4 10 2 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 37 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 24 2 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 M CHG 1 1 1 M END > IPRATROPIUM > 572 $$$$ edesign 52 53 0 0 0 0 0 0 0 0999 -0.0178 1.4636 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1863 2.1872 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3741 1.5334 -0.0124 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0606 -0.5962 -0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2926 -0.7753 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3956 2.5327 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7688 1.8582 -0.0335 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9927 -2.2755 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1797 2.2750 0.0715 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8431 1.1645 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2874 -3.0467 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9337 1.1437 -1.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2368 2.1517 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8613 2.9226 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 3.5733 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1777 3.3464 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8926 -3.3940 -1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8668 -3.4117 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5819 2.7388 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2472 3.5289 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6213 3.8547 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 4.2379 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0545 -4.1191 1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0803 -4.1013 -1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6628 -4.4611 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8592 -0.5245 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8762 -0.5150 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 3.1588 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3045 3.1493 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4261 -2.5263 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4091 -2.5358 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2429 1.7250 0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8613 1.7926 -1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1674 1.6037 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 3.6163 -0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7355 3.4676 1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0768 4.1342 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0735 4.0346 -0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0221 3.8859 1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4378 -3.1123 -2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3915 -3.1446 2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6861 2.0505 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7376 2.1993 -0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1882 4.0589 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5171 4.5430 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4657 4.3942 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6217 3.4219 0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 5.3177 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5068 -4.4049 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5531 -4.3726 -2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5907 -5.0137 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 14 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 16 2 0 0 0 0 4 7 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 33 1 0 0 0 0 12 18 1 0 0 0 0 12 19 2 0 0 0 0 13 34 1 0 0 0 0 14 21 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 23 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 25 2 0 0 0 0 18 41 1 0 0 0 0 19 24 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > PROPAFENONE > 573 $$$$ edesign 29 28 0 0 0 0 0 0 0 0999 -0.1058 1.5066 0.0170 N 0 3 0 0 0 0 0 0 0 0 0 0 0.4043 -0.0517 3.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2094 -0.2188 2.3802 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5623 -0.0902 1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6051 -0.1612 3.6403 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1300 0.0389 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5697 -0.5312 1.1954 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2790 1.9673 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6568 2.0543 -1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9153 1.9659 1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4043 0.2726 4.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 -2.0493 1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1635 -0.3067 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 -0.2984 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8797 1.6265 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2970 3.0563 0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 1.5609 1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6843 1.7124 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6388 3.1433 -1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0561 1.7135 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4118 1.7091 2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 3.0468 1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8918 1.4825 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4602 0.3306 4.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2591 -0.5082 5.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0785 1.2297 5.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2818 -2.2838 0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1955 -2.4555 1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2957 -2.4903 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 5 2 0 0 0 0 2 11 1 0 0 0 0 3 7 1 0 0 0 0 4 7 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 M CHG 1 1 1 M END > METHACHOLINE > 574 $$$$ edesign 28 27 0 0 0 0 0 0 0 0999 -0.0178 1.4648 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4134 -2.0025 0.0048 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8145 -2.4437 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8677 -3.9728 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2689 -4.4140 0.0191 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2490 -5.8829 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6843 -6.4125 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6644 -7.8813 0.0138 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9445 1.7678 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4199 1.7541 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9435 -0.1821 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 -0.1726 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0282 -2.2824 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3069 -2.0675 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3239 -2.0580 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3754 -4.3490 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3584 -4.3585 0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6540 -4.1342 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7388 -6.2344 -0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7218 -6.2439 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1945 -6.0609 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2115 -6.0514 -0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6268 -8.1844 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2793 -8.1612 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 M END > TRIENTINE > 575 $$$$ edesign 30 31 0 0 0 0 0 0 0 0999 V2000 1.0309 0.0733 2.9808 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6653 -3.7100 4.1452 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3069 -1.4774 -1.8557 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5631 -1.4826 -0.6781 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 -2.2241 2.4025 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2007 -3.6808 0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2181 -3.1357 2.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8822 -3.2896 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8191 -1.7672 3.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1801 -4.5769 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2182 -3.4991 2.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1773 -4.9324 1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1914 -4.4004 2.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0263 -0.6975 4.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6674 -2.3780 4.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4888 -2.0171 -0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0803 -0.2485 5.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7160 -1.9234 5.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9218 -0.8622 6.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0165 -4.0846 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8158 -3.1321 0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4162 -1.9079 1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1671 -5.0009 -0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2349 -3.0771 3.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 -5.6341 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9693 -4.6833 3.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 0.5824 5.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3752 -2.3974 6.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9616 -0.5094 7.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0544 -0.6608 -2.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 30 1 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > DICLOFENAC > 576 $$$$ edesign 65 65 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 0.4310 -2.8484 -2.1092 O 0 0 0 0 0 0 0 0 0 -2.6471 1.9102 3.7256 O 0 0 0 0 0 0 0 0 0 -5.9132 -8.7114 -6.2933 O 0 0 0 0 0 0 0 0 0 -6.6369 -6.6600 -5.9039 O 0 0 0 0 0 0 0 0 0 -1.2843 -1.9723 -0.6226 C 0 0 0 0 0 0 0 0 0 -1.4388 -0.5749 0.0127 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0.5603 -0.5400 -1.3397 C 0 0 0 0 0 0 0 0 0 -2.4937 -2.2810 -1.5075 C 0 0 0 0 0 0 0 0 0 -0.0244 -1.9360 -1.4623 C 0 0 0 0 0 0 0 0 0 -1.9526 -0.6892 1.4248 C 0 0 0 0 0 0 0 0 0 -2.3896 -3.7147 -2.0314 C 0 0 0 0 0 0 0 0 0 -3.5990 -4.0234 -2.9163 C 0 0 0 0 0 0 0 0 0 -3.0874 -0.1250 1.7566 C 0 0 0 0 0 0 0 0 0 -3.8630 1.1594 3.7308 C 0 0 0 0 0 0 0 0 0 -3.6012 -0.2392 3.1687 C 0 0 0 0 0 0 0 0 0 -3.4949 -5.4571 -3.4402 C 0 0 0 0 0 0 0 0 0 -4.3846 1.0435 5.1645 C 0 0 0 0 0 0 0 0 0 -4.9050 1.8703 2.8649 C 0 0 0 0 0 0 0 0 0 -4.7043 -5.7658 -4.3251 C 0 0 0 0 0 0 0 0 0 -4.7641 2.4320 5.6830 C 0 0 0 0 0 0 0 0 0 -5.2857 2.3160 7.1167 C 0 0 0 0 0 0 0 0 0 -4.6002 -7.1995 -4.8490 C 0 0 0 0 0 0 0 0 0 -5.6652 3.7045 7.6352 C 0 0 0 0 0 0 0 0 0 -5.7914 -7.5035 -5.7206 C 0 0 0 0 0 0 0 0 0 -7.0609 -9.0043 -7.1331 C 0 0 0 0 0 0 0 0 0 -1.1912 -2.7279 0.1574 H 0 0 0 0 0 0 0 0 0 -2.1018 0.0477 -0.5879 H 0 0 0 0 0 0 0 0 0 0.5770 -0.3869 0.8452 H 0 0 0 0 0 0 0 0 0 0.2278 0.0861 -2.1676 H 0 0 0 0 0 0 0 0 0 1.6490 -0.5847 -1.3083 H 0 0 0 0 0 0 0 0 0 -3.4079 -2.1729 -0.9239 H 0 0 0 0 0 0 0 0 0 -2.5152 -1.5876 -2.3482 H 0 0 0 0 0 0 0 0 0 -1.3852 -1.2361 2.1633 H 0 0 0 0 0 0 0 0 0 -1.4754 -3.8228 -2.6150 H 0 0 0 0 0 0 0 0 0 -2.3681 -4.4081 -1.1907 H 0 0 0 0 0 0 0 0 0 -4.5132 -3.9153 -2.3327 H 0 0 0 0 0 0 0 0 0 -3.6205 -3.3300 -3.7570 H 0 0 0 0 0 0 0 0 0 -3.6547 0.4220 1.0181 H 0 0 0 0 0 0 0 0 0 -4.5286 -0.8119 3.1726 H 0 0 0 0 0 0 0 0 0 -2.8588 -0.7457 3.7856 H 0 0 0 0 0 0 0 0 0 0.9045 1.7168 0.0026 H 0 0 0 0 0 0 0 0 0 -2.5807 -5.5652 -4.0238 H 0 0 0 0 0 0 0 0 0 -3.4734 -6.1505 -2.5995 H 0 0 0 0 0 0 0 0 0 -5.2623 0.3972 5.1806 H 0 0 0 0 0 0 0 0 0 -3.6083 0.6178 5.8003 H 0 0 0 0 0 0 0 0 0 -4.5334 1.9529 1.8435 H 0 0 0 0 0 0 0 0 0 -5.8325 1.2976 2.8689 H 0 0 0 0 0 0 0 0 0 -5.0916 2.8667 3.2654 H 0 0 0 0 0 0 0 0 0 -5.6186 -5.6577 -3.7415 H 0 0 0 0 0 0 0 0 0 -4.7258 -5.0724 -5.1658 H 0 0 0 0 0 0 0 0 0 -3.8865 3.0782 5.6669 H 0 0 0 0 0 0 0 0 0 -5.5404 2.8576 5.0472 H 0 0 0 0 0 0 0 0 0 -2.0191 1.4289 4.2815 H 0 0 0 0 0 0 0 0 0 -6.1634 1.6698 7.1328 H 0 0 0 0 0 0 0 0 0 -4.5094 1.8904 7.7524 H 0 0 0 0 0 0 0 0 0 -3.6860 -7.3076 -5.4326 H 0 0 0 0 0 0 0 0 0 -4.5788 -7.8929 -4.0083 H 0 0 0 0 0 0 0 0 0 -6.0368 3.6219 8.6566 H 0 0 0 0 0 0 0 0 0 -4.7875 4.3508 7.6191 H 0 0 0 0 0 0 0 0 0 -6.4415 4.1302 6.9994 H 0 0 0 0 0 0 0 0 0 -7.0824 -8.3109 -7.9738 H 0 0 0 0 0 0 0 0 0 -6.9868 -10.0258 -7.5063 H 0 0 0 0 0 0 0 0 0 -7.9752 -8.8962 -6.5495 H 0 0 0 0 0 0 0 0 0 8 1 1 0 2 0 0 1 43 1 0 2 0 0 2 11 2 0 2 0 0 3 16 1 0 2 0 0 3 55 1 0 2 0 0 4 26 1 0 2 0 0 4 27 1 0 2 0 0 5 26 2 0 2 0 0 6 7 1 0 2 0 0 6 10 1 0 2 0 0 6 11 1 0 2 0 0 6 28 1 0 2 0 0 7 8 1 0 2 0 0 7 12 1 0 2 0 0 7 29 1 0 2 0 0 8 9 1 0 2 0 0 8 30 1 0 2 0 0 9 11 1 0 2 0 0 9 31 1 0 2 0 0 9 32 1 0 2 0 0 10 13 1 0 2 0 0 10 33 1 0 2 0 0 10 34 1 0 2 0 0 12 15 2 0 2 0 0 12 35 1 0 2 0 0 13 14 1 0 2 0 0 13 36 1 0 2 0 0 13 37 1 0 2 0 0 14 18 1 0 2 0 0 14 38 1 0 2 0 0 14 39 1 0 2 0 0 15 17 1 0 2 0 0 15 40 1 0 2 0 0 16 17 1 0 2 0 0 16 19 1 0 2 0 0 16 20 1 0 2 0 0 17 41 1 0 2 0 0 17 42 1 0 2 0 0 18 21 1 0 2 0 0 18 44 1 0 2 0 0 18 45 1 0 2 0 0 19 22 1 0 2 0 0 19 46 1 0 2 0 0 19 47 1 0 2 0 0 20 48 1 0 2 0 0 20 49 1 0 2 0 0 20 50 1 0 2 0 0 21 24 1 0 2 0 0 21 51 1 0 2 0 0 21 52 1 0 2 0 0 22 23 1 0 2 0 0 22 53 1 0 2 0 0 22 54 1 0 2 0 0 23 25 1 0 2 0 0 23 56 1 0 2 0 0 23 57 1 0 2 0 0 24 26 1 0 2 0 0 24 58 1 0 2 0 0 24 59 1 0 2 0 0 25 60 1 0 2 0 0 25 61 1 0 2 0 0 25 62 1 0 2 0 0 27 63 1 0 2 0 0 27 64 1 0 2 0 0 27 65 1 0 2 0 0 M END > MISOPROSTOL > 577 $$$$ edesign 45 46 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -2.0656 -0.1709 1.2420 O 0 0 0 0 0 0 0 0 0 2.5523 7.0530 0.3667 O 0 0 0 0 0 0 0 0 0 -2.7933 -2.5555 -0.2311 N 0 0 0 0 0 0 0 0 0 3.2024 4.9703 -0.0001 N 0 0 0 0 0 0 0 0 0 -2.7055 -4.0166 -0.3563 C 0 0 0 0 0 0 0 0 0 -1.4157 -2.0577 -0.1212 C 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 -2.0152 -4.5938 0.8811 C 0 0 0 0 0 0 0 0 0 -4.1133 -4.6038 -0.4756 C 0 0 0 0 0 0 0 0 0 -1.8964 -4.3737 -1.6048 C 0 0 0 0 0 0 0 0 0 1.5773 3.1883 0.0041 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0.4694 4.2090 0.0204 C 0 0 0 0 0 0 0 0 0 1.2782 1.8352 -0.0003 C 0 0 0 0 0 0 0 0 0 2.9007 3.6050 -0.0054 C 0 0 0 0 0 0 0 0 0 0.9109 5.4301 0.8274 C 0 0 0 0 0 0 0 0 0 2.2789 5.8715 0.3817 C 0 0 0 0 0 0 0 0 0 2.3033 0.8998 -0.0164 C 0 0 0 0 0 0 0 0 0 3.9228 2.6643 -0.0203 C 0 0 0 0 0 0 0 0 0 3.6212 1.3164 -0.0262 C 0 0 0 0 0 0 0 0 0 -0.9406 -2.4942 0.7573 H 0 0 0 0 0 0 0 0 0 -0.8559 -2.3374 -1.0137 H 0 0 0 0 0 0 0 0 0 -3.1572 -2.2109 -1.1069 H 0 0 0 0 0 0 0 0 0 -1.9862 -0.1019 -0.8214 H 0 0 0 0 0 0 0 0 0 -2.5916 -4.3394 1.7706 H 0 0 0 0 0 0 0 0 0 -1.9501 -5.6779 0.7883 H 0 0 0 0 0 0 0 0 0 -1.0123 -4.1755 0.9661 H 0 0 0 0 0 0 0 0 0 -4.6050 -4.1925 -1.3571 H 0 0 0 0 0 0 0 0 0 -4.0481 -5.6879 -0.5684 H 0 0 0 0 0 0 0 0 0 -4.6896 -4.3493 0.4139 H 0 0 0 0 0 0 0 0 0 -0.8935 -3.9554 -1.5198 H 0 0 0 0 0 0 0 0 0 -1.8312 -5.4578 -1.6976 H 0 0 0 0 0 0 0 0 0 -2.3882 -3.9625 -2.4863 H 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0.2401 4.5124 -1.0012 H 0 0 0 0 0 0 0 0 0 -0.4190 3.7733 0.4777 H 0 0 0 0 0 0 0 0 0 0.2002 6.2421 0.6735 H 0 0 0 0 0 0 0 0 0 0.9410 5.1728 1.8862 H 0 0 0 0 0 0 0 0 0 4.0848 5.2696 -0.2697 H 0 0 0 0 0 0 0 0 0 2.0710 -0.1549 -0.0210 H 0 0 0 0 0 0 0 0 0 4.9535 2.9870 -0.0280 H 0 0 0 0 0 0 0 0 0 4.4169 0.5862 -0.0381 H 0 0 0 0 0 0 0 0 0 -1.5464 -0.5720 1.9524 H 0 0 0 0 0 0 0 0 0 1 13 1 0 2 0 0 1 15 1 0 2 0 0 8 2 1 0 2 0 0 2 45 1 0 2 0 0 3 18 2 0 2 0 0 4 6 1 0 2 0 0 4 7 1 0 2 0 0 4 24 1 0 2 0 0 5 16 1 0 2 0 0 5 18 1 0 2 0 0 5 41 1 0 2 0 0 6 9 1 0 2 0 0 6 10 1 0 2 0 0 6 11 1 0 2 0 0 7 8 1 0 2 0 0 7 22 1 0 2 0 0 7 23 1 0 2 0 0 8 13 1 0 2 0 0 8 25 1 0 2 0 0 9 26 1 0 2 0 0 9 27 1 0 2 0 0 9 28 1 0 2 0 0 10 29 1 0 2 0 0 10 30 1 0 2 0 0 10 31 1 0 2 0 0 11 32 1 0 2 0 0 11 33 1 0 2 0 0 11 34 1 0 2 0 0 12 14 1 0 2 0 0 12 15 1 0 2 0 0 12 16 2 0 2 0 0 13 35 1 0 2 0 0 13 36 1 0 2 0 0 14 17 1 0 2 0 0 14 37 1 0 2 0 0 14 38 1 0 2 0 0 15 19 2 0 2 0 0 16 20 1 0 2 0 0 17 18 1 0 2 0 0 17 39 1 0 2 0 0 17 40 1 0 2 0 0 19 21 1 0 2 0 0 19 42 1 0 2 0 0 20 21 2 0 2 0 0 20 43 1 0 2 0 0 21 44 1 0 2 0 0 M END > CARTEOLOL > 578 $$$$ edesign 46 47 0 0 0 0 0 0 0 0999 -0.0179 1.4719 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4803 0.0450 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2211 1.4677 -1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3142 2.1929 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -0.6862 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1758 -0.7144 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1623 -2.0935 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0151 -2.7720 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1884 -2.0743 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 -2.7523 -0.5183 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0193 -4.1439 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2780 -4.9681 -0.7384 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9123 -6.4525 -0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1208 -7.2439 -1.0668 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7022 -8.6512 -1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6707 -8.8402 -2.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0637 2.0854 0.0283 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2280 -4.7544 0.3074 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9192 -9.5365 -1.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0808 -9.0427 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0507 -0.4937 -1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0602 0.0840 0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1679 2.0009 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 1.4346 -1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 3.2284 -0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 2.1598 0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0948 -0.1841 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0711 -2.6438 0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0210 -3.8520 -0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6368 -4.3879 0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2614 -4.3743 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7105 -4.6608 -1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4798 -6.7599 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1877 -6.6156 -1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4263 -7.0016 -1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1134 -8.5612 -3.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3601 -9.8844 -2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8037 -8.2095 -2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8066 -5.0384 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6540 -9.4018 -0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6085 -10.5807 -1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3619 -9.2575 -2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2138 -8.4121 0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7702 -10.0870 0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8156 -8.9081 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 4 1 0 0 0 0 1 18 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 M END > LEVOBUNOLOL > 579 $$$$ edesign 65 65 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 0.4310 -2.8484 -2.1092 O 0 0 0 0 0 0 0 0 0 -4.9185 1.7792 2.9935 O 0 0 0 0 0 0 0 0 0 -5.9132 -8.7114 -6.2933 O 0 0 0 0 0 0 0 0 0 -6.6369 -6.6600 -5.9039 O 0 0 0 0 0 0 0 0 0 -1.2843 -1.9723 -0.6226 C 0 0 0 0 0 0 0 0 0 -1.4388 -0.5749 0.0127 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0.5603 -0.5400 -1.3397 C 0 0 0 0 0 0 0 0 0 -2.4937 -2.2810 -1.5075 C 0 0 0 0 0 0 0 0 0 -0.0244 -1.9360 -1.4623 C 0 0 0 0 0 0 0 0 0 -1.9526 -0.6892 1.4248 C 0 0 0 0 0 0 0 0 0 -2.3896 -3.7147 -2.0314 C 0 0 0 0 0 0 0 0 0 -3.5990 -4.0234 -2.9163 C 0 0 0 0 0 0 0 0 0 -3.0874 -0.1250 1.7566 C 0 0 0 0 0 0 0 0 0 -3.8630 1.1594 3.7308 C 0 0 0 0 0 0 0 0 0 -3.6012 -0.2392 3.1687 C 0 0 0 0 0 0 0 0 0 -3.4949 -5.4571 -3.4402 C 0 0 0 0 0 0 0 0 0 -4.2650 1.0503 5.2030 C 0 0 0 0 0 0 0 0 0 -2.5927 2.0036 3.6103 C 0 0 0 0 0 0 0 0 0 -4.7043 -5.7658 -4.3251 C 0 0 0 0 0 0 0 0 0 -4.5269 2.4490 5.7652 C 0 0 0 0 0 0 0 0 0 -4.9289 2.3399 7.2374 C 0 0 0 0 0 0 0 0 0 -4.6002 -7.1995 -4.8490 C 0 0 0 0 0 0 0 0 0 -5.1908 3.7386 7.7995 C 0 0 0 0 0 0 0 0 0 -5.7914 -7.5035 -5.7206 C 0 0 0 0 0 0 0 0 0 -7.0609 -9.0043 -7.1331 C 0 0 0 0 0 0 0 0 0 -1.1912 -2.7279 0.1574 H 0 0 0 0 0 0 0 0 0 -2.1018 0.0477 -0.5879 H 0 0 0 0 0 0 0 0 0 0.5770 -0.3869 0.8452 H 0 0 0 0 0 0 0 0 0 0.2278 0.0861 -2.1676 H 0 0 0 0 0 0 0 0 0 1.6490 -0.5847 -1.3083 H 0 0 0 0 0 0 0 0 0 -3.4079 -2.1729 -0.9239 H 0 0 0 0 0 0 0 0 0 -2.5152 -1.5876 -2.3482 H 0 0 0 0 0 0 0 0 0 -1.3852 -1.2361 2.1633 H 0 0 0 0 0 0 0 0 0 -1.4754 -3.8228 -2.6150 H 0 0 0 0 0 0 0 0 0 -2.3681 -4.4081 -1.1907 H 0 0 0 0 0 0 0 0 0 -4.5132 -3.9153 -2.3327 H 0 0 0 0 0 0 0 0 0 -3.6205 -3.3300 -3.7570 H 0 0 0 0 0 0 0 0 0 -3.6547 0.4220 1.0181 H 0 0 0 0 0 0 0 0 0 -4.5286 -0.8119 3.1726 H 0 0 0 0 0 0 0 0 0 -2.8588 -0.7457 3.7856 H 0 0 0 0 0 0 0 0 0 0.9045 1.7168 0.0026 H 0 0 0 0 0 0 0 0 0 -2.5807 -5.5652 -4.0238 H 0 0 0 0 0 0 0 0 0 -3.4734 -6.1505 -2.5995 H 0 0 0 0 0 0 0 0 0 -5.1701 0.4490 5.2889 H 0 0 0 0 0 0 0 0 0 -3.4599 0.5776 5.7655 H 0 0 0 0 0 0 0 0 0 -2.7792 3.0000 4.0108 H 0 0 0 0 0 0 0 0 0 -1.7875 1.5308 4.1727 H 0 0 0 0 0 0 0 0 0 -2.3062 2.0813 2.5614 H 0 0 0 0 0 0 0 0 0 -5.6186 -5.6577 -3.7415 H 0 0 0 0 0 0 0 0 0 -4.7258 -5.0724 -5.1658 H 0 0 0 0 0 0 0 0 0 -3.6219 3.0504 5.6793 H 0 0 0 0 0 0 0 0 0 -5.3320 2.9218 5.2027 H 0 0 0 0 0 0 0 0 0 -5.6985 1.2168 3.0955 H 0 0 0 0 0 0 0 0 0 -5.8339 1.7386 7.3233 H 0 0 0 0 0 0 0 0 0 -4.1238 1.8672 7.7998 H 0 0 0 0 0 0 0 0 0 -3.6860 -7.3076 -5.4326 H 0 0 0 0 0 0 0 0 0 -4.5788 -7.8929 -4.0083 H 0 0 0 0 0 0 0 0 0 -5.4772 3.6609 8.8483 H 0 0 0 0 0 0 0 0 0 -4.2858 4.3400 7.7136 H 0 0 0 0 0 0 0 0 0 -5.9959 4.2114 7.2371 H 0 0 0 0 0 0 0 0 0 -7.0824 -8.3109 -7.9738 H 0 0 0 0 0 0 0 0 0 -6.9868 -10.0258 -7.5063 H 0 0 0 0 0 0 0 0 0 -7.9752 -8.8962 -6.5495 H 0 0 0 0 0 0 0 0 0 8 1 1 0 2 0 0 1 43 1 0 2 0 0 2 11 2 0 2 0 0 3 16 1 0 2 0 0 3 55 1 0 2 0 0 4 26 1 0 2 0 0 4 27 1 0 2 0 0 5 26 2 0 2 0 0 6 7 1 0 2 0 0 6 10 1 0 2 0 0 6 11 1 0 2 0 0 6 28 1 0 2 0 0 7 8 1 0 2 0 0 7 12 1 0 2 0 0 7 29 1 0 2 0 0 8 9 1 0 2 0 0 8 30 1 0 2 0 0 9 11 1 0 2 0 0 9 31 1 0 2 0 0 9 32 1 0 2 0 0 10 13 1 0 2 0 0 10 33 1 0 2 0 0 10 34 1 0 2 0 0 12 15 2 0 2 0 0 12 35 1 0 2 0 0 13 14 1 0 2 0 0 13 36 1 0 2 0 0 13 37 1 0 2 0 0 14 18 1 0 2 0 0 14 38 1 0 2 0 0 14 39 1 0 2 0 0 15 17 1 0 2 0 0 15 40 1 0 2 0 0 16 17 1 0 2 0 0 16 19 1 0 2 0 0 16 20 1 0 2 0 0 17 41 1 0 2 0 0 17 42 1 0 2 0 0 18 21 1 0 2 0 0 18 44 1 0 2 0 0 18 45 1 0 2 0 0 19 22 1 0 2 0 0 19 46 1 0 2 0 0 19 47 1 0 2 0 0 20 48 1 0 2 0 0 20 49 1 0 2 0 0 20 50 1 0 2 0 0 21 24 1 0 2 0 0 21 51 1 0 2 0 0 21 52 1 0 2 0 0 22 23 1 0 2 0 0 22 53 1 0 2 0 0 22 54 1 0 2 0 0 23 25 1 0 2 0 0 23 56 1 0 2 0 0 23 57 1 0 2 0 0 24 26 1 0 2 0 0 24 58 1 0 2 0 0 24 59 1 0 2 0 0 25 60 1 0 2 0 0 25 61 1 0 2 0 0 25 62 1 0 2 0 0 27 63 1 0 2 0 0 27 64 1 0 2 0 0 27 65 1 0 2 0 0 M END > MISOPROSTOL > 580 $$$$ edesign 51 52 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 6.7643 5.0880 -0.0352 O 0 0 0 0 0 0 0 0 0 8.7329 6.9861 0.8488 O 0 0 0 0 0 0 0 0 0 10.5013 6.1172 2.9018 N 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 -1.6293 -2.0459 -0.1117 C 0 0 0 0 0 0 0 0 0 -1.8758 -1.3504 1.2286 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.3449 1.8564 -0.0008 C 0 0 0 0 0 0 0 0 0 1.3955 3.3855 0.0069 C 0 0 0 0 0 0 0 0 0 2.8321 3.8407 -0.0044 C 0 0 0 0 0 0 0 0 0 8.6284 5.6675 1.3895 C 0 0 0 0 0 0 0 0 0 9.1020 5.6739 2.8444 C 0 0 0 0 0 0 0 0 0 10.8915 6.1007 4.3180 C 0 0 0 0 0 0 0 0 0 7.1709 5.2058 1.3296 C 0 0 0 0 0 0 0 0 0 3.4785 4.0556 -1.2075 C 0 0 0 0 0 0 0 0 0 3.4997 4.0482 1.1885 C 0 0 0 0 0 0 0 0 0 5.4689 4.6771 -0.0250 C 0 0 0 0 0 0 0 0 0 12.4084 5.9334 4.4271 C 0 0 0 0 0 0 0 0 0 10.4749 7.4170 4.9772 C 0 0 0 0 0 0 0 0 0 4.7952 4.4733 -1.2206 C 0 0 0 0 0 0 0 0 0 4.8164 4.4659 1.1809 C 0 0 0 0 0 0 0 0 0 -2.1759 0.1106 -0.4580 H 0 0 0 0 0 0 0 0 0 -2.5008 -2.3966 -0.6645 H 0 0 0 0 0 0 0 0 0 -0.7357 -2.6635 -0.2013 H 0 0 0 0 0 0 0 0 0 -1.1443 -1.5104 2.0207 H 0 0 0 0 0 0 0 0 0 -2.9094 -1.2435 1.5576 H 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 1.8549 1.4715 0.8823 H 0 0 0 0 0 0 0 0 0 1.8379 1.4811 -0.8976 H 0 0 0 0 0 0 0 0 0 0.8855 3.7704 -0.8762 H 0 0 0 0 0 0 0 0 0 0.9025 3.7608 0.9037 H 0 0 0 0 0 0 0 0 0 9.2496 4.9861 0.8082 H 0 0 0 0 0 0 0 0 0 9.0223 4.6681 3.2568 H 0 0 0 0 0 0 0 0 0 8.4808 6.3553 3.4257 H 0 0 0 0 0 0 0 0 0 10.3972 5.2698 4.8214 H 0 0 0 0 0 0 0 0 0 11.0498 5.4062 2.4416 H 0 0 0 0 0 0 0 0 0 6.5379 5.9346 1.8358 H 0 0 0 0 0 0 0 0 0 7.0759 4.2379 1.8219 H 0 0 0 0 0 0 0 0 0 2.9538 3.8964 -2.1380 H 0 0 0 0 0 0 0 0 0 2.9911 3.8840 2.1271 H 0 0 0 0 0 0 0 0 0 12.9027 6.7643 3.9237 H 0 0 0 0 0 0 0 0 0 12.6980 5.9211 5.4779 H 0 0 0 0 0 0 0 0 0 12.7053 4.9956 3.9575 H 0 0 0 0 0 0 0 0 0 10.9692 8.2479 4.4738 H 0 0 0 0 0 0 0 0 0 9.3942 7.5362 4.8994 H 0 0 0 0 0 0 0 0 0 10.7644 7.4048 6.0279 H 0 0 0 0 0 0 0 0 0 5.2999 4.6406 -2.1606 H 0 0 0 0 0 0 0 0 0 5.3376 4.6275 2.1129 H 0 0 0 0 0 0 0 0 0 8.1699 7.5558 1.3905 H 0 0 0 0 0 0 0 0 0 1 8 1 0 2 0 0 1 9 1 0 2 0 0 2 15 1 0 2 0 0 2 18 1 0 2 0 0 12 3 1 0 2 0 0 3 51 1 0 2 0 0 4 13 1 0 2 0 0 4 14 1 0 2 0 0 4 38 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 8 1 0 2 0 0 5 23 1 0 2 0 0 6 7 1 0 2 0 0 6 24 1 0 2 0 0 6 25 1 0 2 0 0 7 26 1 0 2 0 0 7 27 1 0 2 0 0 8 28 1 0 2 0 0 8 29 1 0 2 0 0 9 10 1 0 2 0 0 9 30 1 0 2 0 0 9 31 1 0 2 0 0 10 11 1 0 2 0 0 10 32 1 0 2 0 0 10 33 1 0 2 0 0 11 16 2 0 2 0 0 11 17 1 0 2 0 0 12 13 1 0 2 0 0 12 15 1 0 2 0 0 12 34 1 0 2 0 0 13 35 1 0 2 0 0 13 36 1 0 2 0 0 14 19 1 0 2 0 0 14 20 1 0 2 0 0 14 37 1 0 2 0 0 15 39 1 0 2 0 0 15 40 1 0 2 0 0 16 21 1 0 2 0 0 16 41 1 0 2 0 0 17 22 2 0 2 0 0 17 42 1 0 2 0 0 18 21 2 0 2 0 0 18 22 1 0 2 0 0 19 43 1 0 2 0 0 19 44 1 0 2 0 0 19 45 1 0 2 0 0 20 46 1 0 2 0 0 20 47 1 0 2 0 0 20 48 1 0 2 0 0 21 49 1 0 2 0 0 22 50 1 0 2 0 0 M END > LEVOBETAXOLOL > 581 $$$$ edesign 26 26 0 0 0 0 0 0 0 0999 V2000 -0.0161 1.3381 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 -0.5939 -0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1251 -3.2439 2.5382 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1024 -2.7065 1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3072 -3.0585 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4024 -1.2063 1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2926 -0.7753 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9927 -2.2755 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0879 -0.4233 1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4169 -3.4895 1.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5189 -2.9668 2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0935 -4.1273 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8907 -2.7982 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9859 -0.9460 0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9689 -0.9555 2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8762 -0.5150 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4091 -2.5358 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4261 -2.5263 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3016 0.6455 1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5043 -0.6836 2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2061 -4.5545 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0387 -3.1645 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3899 -2.2703 2.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9808 -3.7772 2.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8146 1.8329 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 26 1 0 0 0 0 2 11 2 0 0 0 0 3 10 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 M END > TRANEXAMIC ACID > 582 $$$$ edesign 60 62 0 0 0 0 0 0 0 0999 V2000 0.4247 1.1269 2.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5219 -3.9740 2.5523 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 1.3522 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0690 -4.1565 -0.0593 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 6.2320 8.9646 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6041 -9.3286 7.7827 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0613 1.3094 4.8050 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9515 -4.2634 4.7439 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0657 4.2218 6.9147 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8396 -7.2586 6.7889 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5144 -0.7478 3.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4864 -2.1618 3.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0296 -0.0775 4.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9739 -2.8761 4.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0231 -0.7108 1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0413 -2.1236 1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0130 -0.0131 2.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0644 -2.8494 2.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5138 -0.8115 5.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4861 -2.1856 5.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6035 2.0092 5.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4649 -5.0094 5.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0524 -2.8004 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5221 3.5200 5.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3249 -6.5105 5.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 -0.6989 -1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0458 -2.0755 -1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9585 5.6594 6.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6767 -8.6843 6.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5102 6.4544 7.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1958 -9.5262 7.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9130 -0.2937 6.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8634 -2.7374 6.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7245 1.8156 4.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5960 -4.7393 3.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6440 1.7194 6.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0244 1.7435 6.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8956 -4.7409 6.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5157 -4.7637 6.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1012 3.7857 4.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4816 3.8098 5.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2740 -6.7562 5.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8941 -6.7790 4.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 -0.1523 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0554 -2.5988 -2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0508 4.0060 6.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2224 -7.0596 7.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9123 5.9216 6.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5319 5.8975 5.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2414 -8.9248 5.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 -8.9020 6.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9055 1.6443 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8532 -4.4472 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5280 6.1283 8.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 7.5166 7.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6930 -9.2233 8.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9943 -10.5797 7.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0692 6.7497 9.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8901 -9.8755 8.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 18 2 0 0 0 0 3 23 1 0 0 0 0 3 53 1 0 0 0 0 4 24 1 0 0 0 0 4 54 1 0 0 0 0 5 31 1 0 0 0 0 5 59 1 0 0 0 0 6 32 1 0 0 0 0 6 60 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 7 35 1 0 0 0 0 8 14 1 0 0 0 0 8 22 1 0 0 0 0 8 36 1 0 0 0 0 9 25 1 0 0 0 0 9 29 1 0 0 0 0 9 47 1 0 0 0 0 10 26 1 0 0 0 0 10 30 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 23 2 0 0 0 0 16 18 1 0 0 0 0 16 24 2 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 25 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 26 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 31 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 32 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > MITOXANTRONE > 583 $$$$ edesign 46 47 0 0 0 0 0 0 0 0999 V2000 7.0811 8.4965 0.8883 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0874 1.3356 0.1676 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6608 1.0514 -3.0274 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1753 0.6384 -0.9183 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0427 2.0165 2.1051 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0073 1.4602 -1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2356 2.9199 -1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0775 0.5812 -1.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 1.0198 -1.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9746 0.6271 -3.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3453 1.6998 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6270 3.0313 0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 0.7397 0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9140 2.4437 1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9221 1.8283 -3.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8677 0.0476 -4.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9017 3.4053 1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6249 1.1048 0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2813 2.8397 1.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7257 4.2364 1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7821 4.7426 2.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0950 5.0547 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1921 6.0469 2.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5144 6.3573 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5589 6.8552 1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 3.2005 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0496 3.0391 -2.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4451 3.5601 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9913 -0.4369 -1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 0.5788 -2.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0654 0.9753 -1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3619 -0.1344 -2.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 3.7733 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1232 -0.2942 0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9083 1.5098 -3.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9982 2.2412 -2.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5347 2.5898 -4.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1927 -0.8082 -4.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8539 -0.2710 -5.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4803 0.8090 -5.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1198 4.4397 1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4028 0.3584 1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 4.1136 2.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2810 4.6677 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0084 6.4395 2.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0277 6.9910 -0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 9 2 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 13 18 2 0 0 0 0 13 34 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 M END > FENOFIBRATE > 584 $$$$ edesign 64 67 0 0 0 0 0 0 0 0999 0.1770 3.0482 0.1585 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4934 5.6272 0.2486 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0085 1.5728 0.5071 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6673 6.9941 -0.4201 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7085 3.1931 -0.0492 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9444 4.5300 -0.7285 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0835 7.1386 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0354 5.4495 0.6617 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2263 4.0449 1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1705 0.8459 -0.2147 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2234 8.0852 0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 1.9518 -0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8481 8.1757 -0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3179 1.0653 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1093 1.3804 1.9428 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4329 4.6989 -1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9712 9.1262 0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3356 9.2500 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1112 0.1397 2.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6618 6.0329 -1.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3048 5.5654 1.3866 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 1.0769 -1.1802 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 -0.8181 1.7186 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0232 10.2191 0.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5556 3.3593 -1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8008 5.6555 -0.4787 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7558 7.0330 -1.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3439 0.5434 0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7783 -0.0642 0.0679 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6156 -0.1084 -1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1066 -0.0586 3.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 -1.5556 4.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3678 4.5803 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2273 3.1586 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2121 6.1911 1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2847 3.9303 1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3724 3.8891 2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7724 0.2939 0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2297 8.0226 0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 2.0984 -1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0877 1.7080 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8562 8.2321 -0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0014 4.6851 -0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7651 3.8813 -1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5816 9.8834 1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1602 6.0210 -2.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7302 6.1966 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6275 3.4165 -0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2049 4.3128 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3561 2.5703 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7132 5.5357 -0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2695 7.2281 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0863 7.8242 -2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8011 6.0742 -2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9114 -0.2700 1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6513 1.3466 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0379 0.4569 -2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4408 -0.6141 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0271 -0.8477 -0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9936 0.4057 4.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7863 0.4003 4.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7771 -2.0199 3.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0029 -2.0145 3.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1066 -1.6990 5.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 1 25 1 0 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 2 21 1 0 0 0 0 2 6 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 34 1 0 0 0 0 6 16 1 0 0 0 0 6 33 1 0 0 0 0 7 13 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 30 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 11 17 2 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 18 1 0 0 0 0 13 42 1 0 0 0 0 14 22 2 0 0 0 0 14 28 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 24 2 0 0 0 0 19 23 2 0 0 0 0 19 31 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 M END > CLOBETASOL PROPIONATE > 585 $$$$ edesign 31 31 0 0 0 0 0 0 0 0 0 0.2130 1.3185 0.0672 N 0 0 0 0 0 0 0 0 0 -0.2550 -0.0656 0.2187 C 0 0 0 0 0 0 0 0 0 -1.7711 -0.0717 0.4247 C 0 0 0 0 0 0 0 0 0 0.0918 -0.8620 -1.0408 C 0 0 0 0 0 0 0 0 0 -2.1036 0.6065 1.7287 C 0 0 0 0 0 0 0 0 0 1.6812 1.2721 0.0854 C 0 0 0 0 0 0 0 0 0 -0.1790 1.7516 -1.2807 C 0 0 0 0 0 0 0 0 0 -2.3374 1.9686 1.7594 C 0 0 0 0 0 0 0 0 0 -2.1803 -0.1343 2.8932 C 0 0 0 0 0 0 0 0 0 -2.6424 2.5908 2.9555 C 0 0 0 0 0 0 0 0 0 -2.4853 0.4878 4.0894 C 0 0 0 0 0 0 0 0 0 -2.7140 1.8508 4.1209 C 0 0 0 0 0 0 0 0 0 2.2143 2.6410 0.1787 C 0 0 0 0 0 0 0 0 0 2.6394 3.7328 0.2531 C 0 0 0 0 0 0 0 0 0 0.2307 -0.5210 1.0817 H 0 0 0 0 0 0 0 0 0 -2.2513 0.4621 -0.3954 H 0 0 0 0 0 0 0 0 0 -2.1304 -1.1005 0.4483 H 0 0 0 0 0 0 0 0 0 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1 0 2 0 0 12 30 1 0 2 0 0 13 14 3 0 2 0 0 14 31 1 0 2 0 0 M END > SELEGILINE > 586 $$$$ edesign 62 64 0 0 0 0 0 0 0 0999 V2000 -3.0346 -1.7007 -0.2419 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2162 -1.9293 1.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2907 -1.5322 -1.2823 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5676 -2.4863 -2.3236 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2253 -3.6662 0.0752 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.0927 -1.8352 -3.2193 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4594 -2.2496 -4.5056 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.2159 -2.2458 -3.2606 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.6732 -2.4844 -4.5292 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9392 -2.8909 -1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4188 -3.6658 -2.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6788 -1.5508 -1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9405 -3.8122 -2.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1870 -1.8077 -1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4331 -2.6429 -1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0188 -2.7048 -2.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8306 -5.0062 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8686 -3.0889 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1 0 0 0 0 M END > NORFLOXACIN > 591 $$$$ edesign 48 51 0 0 0 0 0 0 0 0999 -0.0109 1.1471 -0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5606 -0.1929 -0.2292 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4394 1.1893 -0.8713 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3281 -1.0113 -0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6494 1.9749 -0.5969 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1332 -0.3083 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2191 1.9895 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2996 1.3798 -0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9858 0.1843 -0.9606 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1292 -0.8702 -0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7682 1.3155 -1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7737 -0.9229 -0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0203 -0.0523 -0.6384 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2204 -2.3644 -0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4652 3.2767 -1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7188 0.2336 -0.9816 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2150 -0.7229 -1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0194 -2.9618 -0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2065 -2.2602 -0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9360 -0.7639 -1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6465 4.1889 -0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4546 5.5447 -1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3626 1.0613 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6961 -0.0790 0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 2.9148 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3236 2.2183 0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7516 2.3600 -0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9407 0.1096 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5260 1.1849 -2.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6633 1.9305 -1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9144 -1.8713 -0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6080 -1.1083 -1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2289 0.0724 0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1001 -2.9801 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4113 3.1356 -2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5409 3.7337 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3333 -1.7348 -0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0443 -0.7636 -2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0588 -4.0399 -0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1449 -2.7672 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9525 -1.7742 -1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6635 -0.8030 -2.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9233 -0.3138 -1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7004 4.3299 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 3.7318 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4007 5.4036 -2.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5303 6.0018 -1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2962 6.1946 -1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 4 6 2 0 0 0 0 4 14 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 19 2 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 18 2 0 0 0 0 14 34 1 0 0 0 0 15 21 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 M END > PERGOLIDE > DISCONTINUED > 592 $$$$ edesign 46 46 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -2.0889 -0.1578 -1.2000 O 0 0 0 0 0 0 0 0 0 7.9383 3.9241 2.5545 O 0 0 0 0 0 0 0 0 0 7.8542 3.9155 0.3462 O 0 0 0 0 0 0 0 0 0 -2.7914 -2.5675 0.1407 N 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 -1.4133 -2.0590 0.1302 C 0 0 0 0 0 0 0 0 0 -2.7012 -4.0293 0.2546 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -3.9870 -4.5723 0.8811 C 0 0 0 0 0 0 0 0 0 -2.5147 -4.6387 -1.1364 C 0 0 0 0 0 0 0 0 0 3.9153 2.6708 -0.0205 C 0 0 0 0 0 0 0 0 0 5.3519 3.1259 -0.0312 C 0 0 0 0 0 0 0 0 0 1.2782 1.8352 -0.0003 C 0 0 0 0 0 0 0 0 0 2.8956 3.6045 -0.0062 C 0 0 0 0 0 0 0 0 0 3.6192 1.3203 -0.0311 C 0 0 0 0 0 0 0 0 0 1.5779 3.1898 0.0041 C 0 0 0 0 0 0 0 0 0 2.3031 0.9004 -0.0208 C 0 0 0 0 0 0 0 0 0 5.8513 3.2724 1.4076 C 0 0 0 0 0 0 0 0 0 7.2879 3.7275 1.3969 C 0 0 0 0 0 0 0 0 0 9.3224 4.3626 2.5441 C 0 0 0 0 0 0 0 0 0 -1.9701 -0.1109 0.8621 H 0 0 0 0 0 0 0 0 0 -0.9132 -2.3457 1.0553 H 0 0 0 0 0 0 0 0 0 -0.8764 -2.4817 -0.7190 H 0 0 0 0 0 0 0 0 0 -1.8510 -4.2929 0.8837 H 0 0 0 0 0 0 0 0 0 -3.2164 -2.2359 0.9936 H 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 -4.8372 -4.3087 0.2520 H 0 0 0 0 0 0 0 0 0 -3.9201 -5.6570 0.9657 H 0 0 0 0 0 0 0 0 0 -4.1199 -4.1382 1.8721 H 0 0 0 0 0 0 0 0 0 -3.3649 -4.3751 -1.7655 H 0 0 0 0 0 0 0 0 0 -1.5987 -4.2518 -1.5827 H 0 0 0 0 0 0 0 0 0 -2.4478 -5.7233 -1.0518 H 0 0 0 0 0 0 0 0 0 5.9623 2.3900 -0.5545 H 0 0 0 0 0 0 0 0 0 5.4248 4.0868 -0.5406 H 0 0 0 0 0 0 0 0 0 -1.5834 -0.5511 -1.9244 H 0 0 0 0 0 0 0 0 0 3.1295 4.6588 -0.0024 H 0 0 0 0 0 0 0 0 0 4.4174 0.5929 -0.0467 H 0 0 0 0 0 0 0 0 0 5.2409 4.0083 1.9309 H 0 0 0 0 0 0 0 0 0 5.7784 2.3115 1.9170 H 0 0 0 0 0 0 0 0 0 0.7818 3.9194 0.0197 H 0 0 0 0 0 0 0 0 0 2.0723 -0.1546 -0.0240 H 0 0 0 0 0 0 0 0 0 9.9328 3.6267 2.0208 H 0 0 0 0 0 0 0 0 0 9.3953 5.3235 2.0347 H 0 0 0 0 0 0 0 0 0 9.6782 4.4670 3.5691 H 0 0 0 0 0 0 0 0 0 1 9 1 0 2 0 0 1 14 1 0 2 0 0 6 2 1 0 2 0 0 2 37 1 0 2 0 0 3 20 1 0 2 0 0 3 21 1 0 2 0 0 4 20 2 0 2 0 0 5 7 1 0 2 0 0 5 8 1 0 2 0 0 5 26 1 0 2 0 0 6 7 1 0 2 0 0 6 9 1 0 2 0 0 6 22 1 0 2 0 0 7 23 1 0 2 0 0 7 24 1 0 2 0 0 8 10 1 0 2 0 0 8 11 1 0 2 0 0 8 25 1 0 2 0 0 9 27 1 0 2 0 0 9 28 1 0 2 0 0 10 29 1 0 2 0 0 10 30 1 0 2 0 0 10 31 1 0 2 0 0 11 32 1 0 2 0 0 11 33 1 0 2 0 0 11 34 1 0 2 0 0 12 13 1 0 2 0 0 12 15 2 0 2 0 0 12 16 1 0 2 0 0 13 19 1 0 2 0 0 13 35 1 0 2 0 0 13 36 1 0 2 0 0 14 17 2 0 2 0 0 14 18 1 0 2 0 0 15 17 1 0 2 0 0 15 38 1 0 2 0 0 16 18 2 0 2 0 0 16 39 1 0 2 0 0 17 42 1 0 2 0 0 18 43 1 0 2 0 0 19 20 1 0 2 0 0 19 40 1 0 2 0 0 19 41 1 0 2 0 0 21 44 1 0 2 0 0 21 45 1 0 2 0 0 21 46 1 0 2 0 0 M END > ESMOLOL > 593 $$$$ edesign 30 31 0 0 0 0 0 0 0 0 0 -0.0203 1.7760 -0.1235 S 0 0 0 0 0 0 0 0 0 -8.0892 2.2262 -1.2609 O 0 0 0 0 0 0 0 0 0 -6.0619 1.7176 -1.9784 O 0 0 0 0 0 0 0 0 0 -0.9127 -2.1404 0.0556 O 0 0 0 0 0 0 0 0 0 -6.5161 1.0504 0.2353 C 0 0 0 0 0 0 0 0 0 -5.1036 0.5286 0.1754 C 0 0 0 0 0 0 0 0 0 -4.8588 -0.8200 0.3652 C 0 0 0 0 0 0 0 0 0 -4.0578 1.3993 -0.0754 C 0 0 0 0 0 0 0 0 0 -2.5079 -0.4301 0.0656 C 0 0 0 0 0 0 0 0 0 -6.6290 2.0895 1.3526 C 0 0 0 0 0 0 0 0 0 -3.5682 -1.3041 0.3121 C 0 0 0 0 0 0 0 0 0 -2.7624 0.9283 -0.1311 C 0 0 0 0 0 0 0 0 0 -6.8721 1.6890 -1.0824 C 0 0 0 0 0 0 0 0 0 -1.1215 -0.9421 0.0073 C 0 0 0 0 0 0 0 0 0 -0.0006 -0.0080 -0.1085 C 0 0 0 0 0 0 0 0 0 1.3556 -0.2792 -0.2358 C 0 0 0 0 0 0 0 0 0 2.2009 0.7966 -0.3269 C 0 0 0 0 0 0 0 0 0 1.6829 2.0537 -0.2892 C 0 0 0 0 0 0 0 0 0 -7.1999 0.2256 0.4358 H 0 0 0 0 0 0 0 0 0 -5.6800 -1.4950 0.5561 H 0 0 0 0 0 0 0 0 0 -4.2560 2.4501 -0.2270 H 0 0 0 0 0 0 0 0 0 -5.9452 2.9143 1.1522 H 0 0 0 0 0 0 0 0 0 -7.6506 2.4669 1.3960 H 0 0 0 0 0 0 0 0 0 -6.3715 1.6276 2.3058 H 0 0 0 0 0 0 0 0 0 -3.3785 -2.3568 0.4611 H 0 0 0 0 0 0 0 0 0 -1.9470 1.6090 -0.3269 H 0 0 0 0 0 0 0 0 0 1.7279 -1.2927 -0.2615 H 0 0 0 0 0 0 0 0 0 3.2659 0.6474 -0.4271 H 0 0 0 0 0 0 0 0 0 2.2060 2.9967 -0.3489 H 0 0 0 0 0 0 0 0 0 -8.3176 2.6360 -2.1064 H 0 0 0 0 0 0 0 0 0 1 15 1 0 2 0 0 1 18 1 0 2 0 0 2 13 1 0 2 0 0 2 30 1 0 2 0 0 3 13 2 0 2 0 0 4 14 2 0 2 0 0 5 6 1 0 2 0 0 5 10 1 0 2 0 0 5 13 1 0 2 0 0 5 19 1 0 2 0 0 6 7 2 0 2 0 0 6 8 1 0 2 0 0 7 11 1 0 2 0 0 7 20 1 0 2 0 0 8 12 2 0 2 0 0 8 21 1 0 2 0 0 9 11 2 0 2 0 0 9 12 1 0 2 0 0 9 14 1 0 2 0 0 10 22 1 0 2 0 0 10 23 1 0 2 0 0 10 24 1 0 2 0 0 11 25 1 0 2 0 0 12 26 1 0 2 0 0 14 15 1 0 2 0 0 15 16 2 0 2 0 0 16 17 1 0 2 0 0 16 27 1 0 2 0 0 17 18 2 0 2 0 0 17 28 1 0 2 0 0 18 29 1 0 2 0 0 M END > SUPROFEN > DISCONTINUED > 594 $$$$ edesign 37 37 0 0 0 0 0 0 0 0999 -0.2139 1.2980 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1861 0.0911 0.4270 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5063 -0.6015 -0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4142 1.9496 1.8095 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0868 -1.1821 -1.2945 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2536 1.8979 0.1288 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5226 1.3045 2.5177 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4259 2.3748 3.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6453 6.0080 0.2003 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 3.2861 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6451 3.8843 0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2624 4.1116 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7330 5.2606 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 5.4798 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6157 3.2211 4.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5835 1.7012 3.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9816 3.2724 2.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9669 0.4070 3.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0998 0.7016 1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1262 2.8392 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8986 1.3577 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5392 3.2785 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 3.6858 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7042 5.7327 0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4286 6.1269 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2197 2.5817 4.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2592 3.9836 4.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7910 3.7011 3.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1607 1.0982 3.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2270 2.4636 4.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1876 1.0617 4.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1569 3.7523 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6251 4.0349 2.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5588 2.6694 1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3234 -0.3555 3.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 -0.0730 4.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 1.0099 4.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 5 3 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 14 1 0 0 0 0 9 13 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 14 2 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 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3.5829 4.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 3.8564 5.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3615 2.2006 4.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 4.8884 2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 5.4260 4.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6524 5.1525 2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2762 2.8876 2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5252 2.3500 0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2497 4.0058 1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 5 3 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 14 1 0 0 0 0 9 13 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 14 2 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > PINACIDIL > DISCONTINUED > 598 $$$$ edesign 35 35 0 0 0 0 0 0 0 0999 V2000 -0.3357 1.7332 0.4859 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 -4.4076 0.5650 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 5.9435 -0.5132 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7261 -4.7990 1.8994 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1497 -4.8243 -0.5898 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4932 -2.7527 0.5582 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 4.2684 1.2400 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7641 -2.8708 0.9458 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 6.4333 2.2456 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1406 -4.8478 0.3015 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7201 4.6017 3.6289 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7366 6.8074 4.5073 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6736 -0.6392 0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 -0.0797 0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4130 2.1097 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6197 -2.1452 0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 3.6038 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4943 4.2641 -1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0514 5.5858 1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5944 5.9541 3.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0436 -0.2850 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3421 -0.3028 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -0.4339 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3977 -0.4161 1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0186 1.6915 0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7200 1.6736 -0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 3.8815 -2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6091 -2.4152 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7294 -3.8402 0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 -5.7864 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8205 -4.1669 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5554 4.2143 4.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9738 4.0321 2.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6477 7.7644 4.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9262 6.4542 5.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 6 16 2 0 0 0 0 7 17 1 0 0 0 0 7 19 2 0 0 0 0 8 16 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 19 1 0 0 0 0 9 20 2 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 20 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 20 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 17 18 2 0 0 0 0 18 27 1 0 0 0 0 M END > FAMOTIDINE > 599 $$$$ edesign 22 22 0 0 0 0 0 0 0 0 0 -0.0177 1.4530 0.0100 O 0 0 0 0 0 0 0 0 0 1.0332 -1.9185 1.0602 O 0 0 0 0 0 0 0 0 0 3.2140 -0.3556 1.9234 O 0 0 0 0 0 0 0 0 0 3.4834 2.2311 0.6449 O 0 0 0 0 0 0 0 0 0 -2.2602 -0.1656 -0.8325 O 0 0 0 0 0 0 0 0 0 1.3768 3.0146 -0.7612 O 0 0 0 0 0 0 0 0 0 0.9405 -0.4934 1.1093 C 0 0 0 0 0 0 0 0 0 2.3304 0.1163 0.9043 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 2.2254 1.6439 0.9839 C 0 0 0 0 0 0 0 0 0 -1.4097 -0.5371 0.2542 C 0 0 0 0 0 0 0 0 0 1.1682 2.1016 0.0022 C 0 0 0 0 0 0 0 0 0 0.5489 -0.1877 2.0795 H 0 0 0 0 0 0 0 0 0 2.7146 -0.1732 -0.0738 H 0 0 0 0 0 0 0 0 0 0.3610 -0.3590 -0.9640 H 0 0 0 0 0 0 0 0 0 1.9423 1.9403 1.9939 H 0 0 0 0 0 0 0 0 0 -1.7979 -0.1137 1.1805 H 0 0 0 0 0 0 0 0 0 -1.3786 -1.6235 0.3362 H 0 0 0 0 0 0 0 0 0 1.6327 -2.1842 1.7710 H 0 0 0 0 0 0 0 0 0 4.0752 0.0516 1.7571 H 0 0 0 0 0 0 0 0 0 3.3706 3.1894 0.7082 H 0 0 0 0 0 0 0 0 0 -3.1378 -0.5201 -0.6343 H 0 0 0 0 0 0 0 0 0 1 9 1 0 2 0 0 1 12 1 0 2 0 0 7 2 1 0 2 0 0 2 19 1 0 2 0 0 8 3 1 0 2 0 0 3 20 1 0 2 0 0 10 4 1 0 2 0 0 4 21 1 0 2 0 0 5 11 1 0 2 0 0 5 22 1 0 2 0 0 6 12 2 0 2 0 0 7 8 1 0 2 0 0 7 9 1 0 2 0 0 7 13 1 0 2 0 0 8 10 1 0 2 0 0 8 14 1 0 2 0 0 9 11 1 0 2 0 0 9 15 1 0 2 0 0 10 12 1 0 2 0 0 10 16 1 0 2 0 0 11 17 1 0 2 0 0 11 18 1 0 2 0 0 M END > GLUCONOLACTONE > 600 $$$$ edesign 64 66 0 0 0 0 0 0 0 0999 -0.0410 1.4274 0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3870 -0.4643 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0508 -0.0652 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 2.2038 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4264 0.3879 -0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2967 1.6558 -0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4945 -3.0812 3.0616 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1337 -0.7067 1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5547 -1.7647 -1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3093 2.0292 0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3613 -2.1577 2.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1921 -1.5693 1.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2779 -3.3227 2.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6436 -3.5998 4.1536 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.0733 2.1170 -0.6052 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6314 -2.1017 -1.5226 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2032 -4.4012 -2.5778 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5207 -2.6319 -1.0666 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3464 -5.3018 -2.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6722 2.5060 1.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9168 3.6960 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7509 -0.0589 -1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7586 -0.4372 2.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5591 -4.7358 -3.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9967 -3.8423 -1.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4723 -1.8834 3.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5893 -1.0258 3.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1330 -4.8736 -1.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7342 -4.6138 -3.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9875 3.0450 1.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8224 -5.0698 -4.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4113 -3.8872 -2.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9348 -4.5506 -5.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5237 -3.3680 -3.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7841 -3.6978 -4.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7363 -0.4099 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0881 2.1687 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8869 -1.7831 0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1142 -6.2819 -2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5496 -5.3994 -1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9342 3.9524 1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7429 4.1937 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0273 4.0213 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4713 0.7556 -1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1138 -0.9186 -0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6258 -0.3369 -2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5881 0.2329 2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 -3.6415 -2.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8282 -4.2316 -1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6045 -2.3432 4.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2838 -0.8115 4.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5293 -5.0085 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2526 -5.8240 -2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4983 -4.2768 -4.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1830 -4.0478 -4.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5394 -5.6746 -4.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3251 3.4443 2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9726 3.8433 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6683 2.2586 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1589 -5.7361 -4.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2081 -3.6301 -1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1401 -4.8110 -6.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1896 -2.7053 -2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6530 -3.2919 -4.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 5 2 0 0 0 0 3 8 1 0 0 0 0 3 36 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 6 37 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 23 2 0 0 0 0 9 16 2 0 0 0 0 9 18 1 0 0 0 0 10 15 2 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 26 1 0 0 0 0 12 38 1 0 0 0 0 17 28 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 25 1 0 0 0 0 19 24 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 30 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 23 47 1 0 0 0 0 24 31 1 0 0 0 0 24 32 2 0 0 0 0 25 28 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 33 2 0 0 0 0 31 60 1 0 0 0 0 32 34 1 0 0 0 0 32 61 1 0 0 0 0 33 35 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 M CHG 2 7 1 14 -1 M END > NICARDIPINE > 601 $$$$ edesign 55 59 0 0 0 0 0 0 0 0999 V2000 -1.5952 6.3938 -0.1537 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1874 -3.8452 7.3231 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1169 1.8068 -0.1503 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8897 -0.3598 -0.1674 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 -3.2465 1.7431 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1546 -1.0580 1.7595 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 0.5747 0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6701 -0.5460 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 1.9416 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4562 0.3922 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0656 -0.8773 1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2834 0.8369 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 -1.9996 1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2748 -1.8180 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2379 2.8929 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8451 3.1687 -1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 0.0143 1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5906 0.9978 -1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3690 3.0846 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2270 3.7805 0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1320 3.2980 -1.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9972 2.2113 -1.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2036 -3.3882 3.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4078 -0.5237 0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4997 0.5243 3.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4985 4.1588 -1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3573 4.8528 0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5031 5.0443 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 -4.6186 3.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2374 -2.3005 3.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6803 -4.7558 4.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1893 -2.4438 5.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6508 -3.6692 5.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 1.2157 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9724 -2.6423 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1787 4.0185 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7359 0.8320 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2726 0.1604 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6652 -4.0189 1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3724 2.3941 -2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8978 3.6314 1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4700 4.2518 -1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0025 2.3286 -1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8189 -1.3414 1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1461 0.2742 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1564 -0.8870 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9109 -0.2934 3.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6016 0.9075 3.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2381 1.3221 2.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 4.3085 -2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3483 5.5429 1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -5.4668 2.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5975 -1.3440 3.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0367 -5.7120 5.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1632 -1.5986 5.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 33 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 4 8 2 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 23 1 0 0 0 0 5 39 1 0 0 0 0 6 11 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 12 18 2 0 0 0 0 13 14 2 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 36 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 26 1 0 0 0 0 19 40 1 0 0 0 0 20 27 2 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 29 31 1 0 0 0 0 29 52 1 0 0 0 0 30 32 2 0 0 0 0 30 53 1 0 0 0 0 31 33 2 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 M END > CLOFAZIMINE > 602 $$$$ edesign 42 42 0 0 0 0 0 0 0 0 0 -0.0073 1.7909 -0.2472 S 0 0 0 0 0 0 0 0 0 2.2950 5.9476 -1.1164 S 0 0 0 0 0 0 0 0 0 -4.9068 -4.1878 0.4446 O 0 5 0 0 0 0 0 0 0 -3.8290 -6.0013 0.4324 O 0 0 0 0 0 0 0 0 0 4.2413 6.5590 1.9024 N 0 0 0 0 0 0 0 0 0 2.2622 4.2668 0.5792 N 0 0 0 0 0 0 0 0 0 -1.4151 -2.0064 -0.0578 N 0 0 0 0 0 0 0 0 0 -3.7978 -2.0204 0.2811 N 0 0 0 0 0 0 0 0 0 -3.8514 -4.7869 0.3411 N 0 3 0 0 0 0 0 0 0 2.7857 6.4813 1.7207 C 0 0 0 0 0 0 0 0 0 2.4716 5.5630 0.5678 C 0 0 0 0 0 0 0 0 0 0.0025 -0.0230 -0.2538 C 0 0 0 0 0 0 0 0 0 1.9972 3.6042 -0.5272 C 0 0 0 0 0 0 0 0 0 1.7596 2.1163 -0.4976 C 0 0 0 0 0 0 0 0 0 -1.4229 -0.5414 -0.0525 C 0 0 0 0 0 0 0 0 0 1.9435 4.2937 -1.6952 C 0 0 0 0 0 0 0 0 0 4.7536 7.4323 0.8380 C 0 0 0 0 0 0 0 0 0 4.4713 7.2613 3.1720 C 0 0 0 0 0 0 0 0 0 -2.6027 -2.7082 0.1091 C 0 0 0 0 0 0 0 0 0 -2.5956 -4.0389 0.1043 C 0 0 0 0 0 0 0 0 0 -4.2888 -1.7310 1.6307 C 0 0 0 0 0 0 0 0 0 2.3262 6.0934 2.6298 H 0 0 0 0 0 0 0 0 0 2.3922 7.4759 1.5105 H 0 0 0 0 0 0 0 0 0 0.3878 -0.3809 -1.2086 H 0 0 0 0 0 0 0 0 0 0.6384 -0.3859 0.5537 H 0 0 0 0 0 0 0 0 0 -2.0589 -0.1786 -0.8600 H 0 0 0 0 0 0 0 0 0 -1.8082 -0.1836 0.9023 H 0 0 0 0 0 0 0 0 0 2.3299 1.6735 0.3189 H 0 0 0 0 0 0 0 0 0 2.0793 1.6785 -1.4433 H 0 0 0 0 0 0 0 0 0 1.7439 3.9409 -2.6962 H 0 0 0 0 0 0 0 0 0 -0.5808 -2.4865 -0.1778 H 0 0 0 0 0 0 0 0 0 5.8360 7.5217 0.9309 H 0 0 0 0 0 0 0 0 0 4.5064 7.0044 -0.1335 H 0 0 0 0 0 0 0 0 0 4.2986 8.4188 0.9270 H 0 0 0 0 0 0 0 0 0 4.0083 6.7026 3.9853 H 0 0 0 0 0 0 0 0 0 5.5431 7.3443 3.3523 H 0 0 0 0 0 0 0 0 0 4.0333 8.2580 3.1204 H 0 0 0 0 0 0 0 0 0 -4.3070 -1.7319 -0.4925 H 0 0 0 0 0 0 0 0 0 -1.6738 -4.5733 -0.0723 H 0 0 0 0 0 0 0 0 0 -4.3549 -2.6582 2.1999 H 0 0 0 0 0 0 0 0 0 -3.6012 -1.0473 2.1286 H 0 0 0 0 0 0 0 0 0 -5.2755 -1.2722 1.5678 H 0 0 0 0 0 0 0 0 0 1 12 1 0 2 0 0 1 14 1 0 2 0 0 2 11 1 0 2 0 0 2 16 1 0 2 0 0 3 9 1 0 2 0 0 4 9 2 0 2 0 0 5 10 1 0 2 0 0 5 17 1 0 2 0 0 5 18 1 0 2 0 0 6 11 2 0 2 0 0 6 13 1 0 2 0 0 7 15 1 0 2 0 0 7 19 1 0 2 0 0 7 31 1 0 2 0 0 8 19 1 0 2 0 0 8 21 1 0 2 0 0 8 38 1 0 2 0 0 9 20 1 0 2 0 0 10 11 1 0 2 0 0 10 22 1 0 2 0 0 10 23 1 0 2 0 0 12 15 1 0 2 0 0 12 24 1 0 2 0 0 12 25 1 0 2 0 0 13 14 1 0 2 0 0 13 16 2 0 2 0 0 14 28 1 0 2 0 0 14 29 1 0 2 0 0 15 26 1 0 2 0 0 15 27 1 0 2 0 0 16 30 1 0 2 0 0 17 32 1 0 2 0 0 17 33 1 0 2 0 0 17 34 1 0 2 0 0 18 35 1 0 2 0 0 18 36 1 0 2 0 0 18 37 1 0 2 0 0 19 20 2 0 2 0 0 20 39 1 0 2 0 0 21 40 1 0 2 0 0 21 41 1 0 2 0 0 21 42 1 0 2 0 0 M END > NIZATIDINE > 603 $$$$ edesign 42 45 0 0 0 0 0 0 0 0999 V2000 -7.3728 -0.5180 0.2728 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6059 1.1647 0.1245 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0159 1.3431 -0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0563 -0.5911 -0.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3935 -2.8452 -0.1984 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1756 -3.2625 0.0493 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5215 -5.4643 1.3748 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3006 -4.3025 -0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7638 -4.8719 -1.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9015 -4.9194 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6415 -2.2703 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2623 -2.1278 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7716 -0.8740 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7843 -3.0609 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0313 -2.4685 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7746 -3.1308 1.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7244 -4.6535 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2643 -0.7521 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5520 -0.0492 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9727 -4.0733 1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9225 -5.5960 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0355 -0.2910 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1501 -1.0810 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -0.0008 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0809 -4.8663 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 -5.8104 -1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4798 -4.1622 -2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 -4.2409 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7610 -5.8892 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3176 -2.6431 -0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7008 -4.1340 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0337 -3.3869 2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1050 -2.1029 1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2502 -4.7924 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0062 -4.8767 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6909 -3.8501 0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4469 -3.9345 2.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5920 -6.6239 -0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6634 -5.3399 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1312 0.7811 0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7748 -5.5901 2.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8151 1.8376 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 19 2 0 0 0 0 3 24 1 0 0 0 0 3 42 1 0 0 0 0 4 24 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 18 2 0 0 0 0 12 30 1 0 0 0 0 13 19 1 0 0 0 0 13 22 2 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 15 23 2 0 0 0 0 16 20 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 21 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 M END > CIPROFLOXACIN > 604 $$$$ edesign 56 59 0 0 0 0 0 0 0 0 0 -4.8131 1.0522 -0.7208 Cl 0 0 0 0 0 0 0 0 0 1.5388 -0.6220 4.5376 Cl 0 0 0 0 0 0 0 0 0 -0.4041 1.7581 1.1277 O 0 0 0 0 0 0 0 0 0 -3.8880 -1.7221 2.0040 O 0 0 0 0 0 0 0 0 0 1.2407 -1.2119 1.8275 O 0 0 0 0 0 0 0 0 0 -9.3257 -0.9225 -1.8401 O 0 0 0 0 0 0 0 0 0 -1.6682 -0.2967 0.8850 C 0 0 0 0 0 0 0 0 0 -2.0275 -0.2437 -0.6242 C 0 0 0 0 0 0 0 0 0 -3.2204 -1.1585 -0.8335 C 0 0 0 0 0 0 0 0 0 -4.3994 -0.5671 -0.0445 C 0 0 0 0 0 0 0 0 0 -0.2862 0.3465 0.9390 C 0 0 0 0 0 0 0 0 0 -0.7155 -0.7003 -1.2718 C 0 0 0 0 0 0 0 0 0 -2.7762 0.4186 1.6342 C 0 0 0 0 0 0 0 0 0 0.3621 0.0409 -0.4342 C 0 0 0 0 0 0 0 0 0 -4.0695 -0.4225 1.4381 C 0 0 0 0 0 0 0 0 0 -5.6086 -1.4963 -0.1866 C 0 0 0 0 0 0 0 0 0 -3.5759 -1.2156 -2.3205 C 0 0 0 0 0 0 0 0 0 -1.5811 -1.7527 1.3468 C 0 0 0 0 0 0 0 0 0 -4.7531 -2.1729 -2.5319 C 0 0 0 0 0 0 0 0 0 -5.8957 -1.7216 -1.6416 C 0 0 0 0 0 0 0 0 0 0.5296 -0.2617 2.0506 C 0 0 0 0 0 0 0 0 0 0.7617 1.3446 -1.1281 C 0 0 0 0 0 0 0 0 0 -5.2346 -2.8454 0.4307 C 0 0 0 0 0 0 0 0 0 -6.7712 -0.9688 0.5825 C 0 0 0 0 0 0 0 0 0 -7.0926 -1.5333 -2.1801 C 0 0 0 0 0 0 0 0 0 0.4581 0.3160 3.4407 C 0 0 0 0 0 0 0 0 0 -7.9729 -0.7683 0.0648 C 0 0 0 0 0 0 0 0 0 -8.2178 -1.0638 -1.3570 C 0 0 0 0 0 0 0 0 0 -2.2752 0.7754 -0.9211 H 0 0 0 0 0 0 0 0 0 -2.9897 -2.1555 -0.4582 H 0 0 0 0 0 0 0 0 0 -0.5972 -1.7802 -1.1835 H 0 0 0 0 0 0 0 0 0 -0.6727 -0.3906 -2.3161 H 0 0 0 0 0 0 0 0 0 -2.5321 0.4729 2.6951 H 0 0 0 0 0 0 0 0 0 -2.9090 1.4225 1.2310 H 0 0 0 0 0 0 0 0 0 1.2365 -0.5962 -0.3017 H 0 0 0 0 0 0 0 0 0 -4.9013 0.0708 1.9408 H 0 0 0 0 0 0 0 0 0 -3.8519 -0.2194 -2.6662 H 0 0 0 0 0 0 0 0 0 -2.7142 -1.5697 -2.8863 H 0 0 0 0 0 0 0 0 0 -0.6779 -2.2090 0.9415 H 0 0 0 0 0 0 0 0 0 -1.5483 -1.7872 2.4358 H 0 0 0 0 0 0 0 0 0 -2.4549 -2.2993 0.9921 H 0 0 0 0 0 0 0 0 0 -5.0668 -2.1454 -3.5754 H 0 0 0 0 0 0 0 0 0 -4.4557 -3.1866 -2.2632 H 0 0 0 0 0 0 0 0 0 1.4773 1.8826 -0.5063 H 0 0 0 0 0 0 0 0 0 1.2165 1.1183 -2.0925 H 0 0 0 0 0 0 0 0 0 -0.1239 1.9617 -1.2798 H 0 0 0 0 0 0 0 0 0 -5.3332 -2.7888 1.5147 H 0 0 0 0 0 0 0 0 0 -5.8996 -3.6182 0.0452 H 0 0 0 0 0 0 0 0 0 -4.2045 -3.0902 0.1719 H 0 0 0 0 0 0 0 0 0 0.4952 2.1126 1.1544 H 0 0 0 0 0 0 0 0 0 -6.6240 -0.7354 1.6266 H 0 0 0 0 0 0 0 0 0 -3.6814 -1.5931 2.9398 H 0 0 0 0 0 0 0 0 0 -7.2426 -1.7260 -3.2322 H 0 0 0 0 0 0 0 0 0 -0.5675 0.2593 3.8054 H 0 0 0 0 0 0 0 0 0 0.7787 1.3575 3.4183 H 0 0 0 0 0 0 0 0 0 -8.7723 -0.3890 0.6840 H 0 0 0 0 0 0 0 0 0 10 1 1 0 2 0 0 2 26 1 0 2 0 0 11 3 1 0 2 0 0 3 50 1 0 2 0 0 15 4 1 0 2 0 0 4 52 1 0 2 0 0 5 21 2 0 2 0 0 6 28 2 0 2 0 0 7 8 1 0 2 0 0 7 11 1 0 2 0 0 7 13 1 0 2 0 0 7 18 1 0 2 0 0 8 9 1 0 2 0 0 8 12 1 0 2 0 0 8 29 1 0 2 0 0 9 10 1 0 2 0 0 9 17 1 0 2 0 0 9 30 1 0 2 0 0 10 15 1 0 2 0 0 10 16 1 0 2 0 0 11 14 1 0 2 0 0 11 21 1 0 2 0 0 12 14 1 0 2 0 0 12 31 1 0 2 0 0 12 32 1 0 2 0 0 13 15 1 0 2 0 0 13 33 1 0 2 0 0 13 34 1 0 2 0 0 14 22 1 0 2 0 0 14 35 1 0 2 0 0 15 36 1 0 2 0 0 16 20 1 0 2 0 0 16 23 1 0 2 0 0 16 24 1 0 2 0 0 17 19 1 0 2 0 0 17 37 1 0 2 0 0 17 38 1 0 2 0 0 18 39 1 0 2 0 0 18 40 1 0 2 0 0 18 41 1 0 2 0 0 19 20 1 0 2 0 0 19 42 1 0 2 0 0 19 43 1 0 2 0 0 20 25 2 0 2 0 0 21 26 1 0 2 0 0 22 44 1 0 2 0 0 22 45 1 0 2 0 0 22 46 1 0 2 0 0 23 47 1 0 2 0 0 23 48 1 0 2 0 0 23 49 1 0 2 0 0 24 27 2 0 2 0 0 24 51 1 0 2 0 0 25 28 1 0 2 0 0 25 53 1 0 2 0 0 26 54 1 0 2 0 0 26 55 1 0 2 0 0 27 28 1 0 2 0 0 27 56 1 0 2 0 0 M END > MOMETASONE > 605 $$$$ edesign 48 50 0 0 0 0 0 0 0 0 0 -0.0162 1.3453 0.0094 O 0 0 0 0 0 0 0 0 0 -5.0399 1.0315 -0.7475 O 0 0 0 0 0 0 0 0 0 1.0640 -0.5981 -0.0113 O 0 0 0 0 0 0 0 0 0 -3.0433 4.0024 1.6549 O 0 0 0 0 0 0 0 0 0 -5.8213 -1.0281 -1.0496 O 0 0 0 0 0 0 0 0 0 -2.3345 -2.8026 0.0004 N 0 0 0 0 0 0 0 0 0 -2.8656 3.0560 0.9145 N 0 0 0 0 0 0 0 0 0 -3.1978 3.7433 2.8316 N 0 0 0 0 0 0 0 0 0 -2.5147 0.0219 0.0262 C 0 0 0 0 0 0 0 0 0 -1.2129 -0.7277 0.0097 C 0 0 0 0 0 0 0 0 0 -3.6530 -0.8801 -0.3584 C 0 0 0 0 0 0 0 0 0 -2.7576 0.5643 1.4111 C 0 0 0 0 0 0 0 0 0 -1.1779 -2.0715 0.0017 C 0 0 0 0 0 0 0 0 0 -3.5202 -2.2178 -0.3517 C 0 0 0 0 0 0 0 0 0 -2.8889 1.9511 1.6183 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -2.8521 -0.2785 2.4691 C 0 0 0 0 0 0 0 0 0 0.1514 -2.7814 -0.0054 C 0 0 0 0 0 0 0 0 0 -4.8907 -0.3097 -0.7357 C 0 0 0 0 0 0 0 0 0 -4.6919 -3.0839 -0.7366 C 0 0 0 0 0 0 0 0 0 -3.1278 2.4456 2.9973 C 0 0 0 0 0 0 0 0 0 -3.0781 0.1880 3.7703 C 0 0 0 0 0 0 0 0 0 -3.2144 1.5088 4.0454 C 0 0 0 0 0 0 0 0 0 1.3460 1.7769 -0.0013 C 0 0 0 0 0 0 0 0 0 1.8184 1.9387 -1.4475 C 0 0 0 0 0 0 0 0 0 1.4618 3.1179 0.7261 C 0 0 0 0 0 0 0 0 0 -6.3808 1.2943 -1.1657 C 0 0 0 0 0 0 0 0 0 -2.4602 0.8514 -0.6788 H 0 0 0 0 0 0 0 0 0 -2.3130 -3.7406 0.2463 H 0 0 0 0 0 0 0 0 0 -2.7508 -1.3410 2.3035 H 0 0 0 0 0 0 0 0 0 -0.0123 -3.8590 -0.0110 H 0 0 0 0 0 0 0 0 0 0.7118 -2.4944 -0.8951 H 0 0 0 0 0 0 0 0 0 0.7160 -2.5043 0.8848 H 0 0 0 0 0 0 0 0 0 -4.4038 -4.1333 -0.6744 H 0 0 0 0 0 0 0 0 0 -5.5227 -2.8943 -0.0570 H 0 0 0 0 0 0 0 0 0 -4.9965 -2.8506 -1.7568 H 0 0 0 0 0 0 0 0 0 -3.1454 -0.5253 4.5785 H 0 0 0 0 0 0 0 0 0 -3.3873 1.8393 5.0589 H 0 0 0 0 0 0 0 0 0 1.9660 1.0355 0.5027 H 0 0 0 0 0 0 0 0 0 2.8575 2.2679 -1.4556 H 0 0 0 0 0 0 0 0 0 1.7359 0.9833 -1.9657 H 0 0 0 0 0 0 0 0 0 1.1984 2.6801 -1.9514 H 0 0 0 0 0 0 0 0 0 1.1253 3.0027 1.7565 H 0 0 0 0 0 0 0 0 0 2.5009 3.4472 0.7180 H 0 0 0 0 0 0 0 0 0 0.8418 3.8594 0.2222 H 0 0 0 0 0 0 0 0 0 -6.5493 2.3709 -1.1906 H 0 0 0 0 0 0 0 0 0 -6.5392 0.8786 -2.1607 H 0 0 0 0 0 0 0 0 0 -7.0769 0.8338 -0.4645 H 0 0 0 0 0 0 0 0 0 1 16 1 0 2 0 0 1 24 1 0 2 0 0 2 19 1 0 2 0 0 2 27 1 0 2 0 0 3 16 2 0 2 0 0 4 7 1 0 2 0 0 4 8 1 0 2 0 0 5 19 2 0 2 0 0 6 13 1 0 2 0 0 6 14 1 0 2 0 0 6 29 1 0 2 0 0 7 15 2 0 2 0 0 8 21 2 0 2 0 0 9 10 1 0 2 0 0 9 11 1 0 2 0 0 9 12 1 0 2 0 0 9 28 1 0 2 0 0 10 13 2 0 2 0 0 10 16 1 0 2 0 0 11 14 2 0 2 0 0 11 19 1 0 2 0 0 12 15 1 0 2 0 0 12 17 2 0 2 0 0 13 18 1 0 2 0 0 14 20 1 0 2 0 0 15 21 1 0 2 0 0 17 22 1 0 2 0 0 17 30 1 0 2 0 0 18 31 1 0 2 0 0 18 32 1 0 2 0 0 18 33 1 0 2 0 0 20 34 1 0 2 0 0 20 35 1 0 2 0 0 20 36 1 0 2 0 0 21 23 1 0 2 0 0 22 23 2 0 2 0 0 22 37 1 0 2 0 0 23 38 1 0 2 0 0 24 25 1 0 2 0 0 24 26 1 0 2 0 0 24 39 1 0 2 0 0 25 40 1 0 2 0 0 25 41 1 0 2 0 0 25 42 1 0 2 0 0 26 43 1 0 2 0 0 26 44 1 0 2 0 0 26 45 1 0 2 0 0 27 46 1 0 2 0 0 27 47 1 0 2 0 0 27 48 1 0 2 0 0 M END > ISRADIPINE > 606 $$$$ edesign 60 61 0 0 0 0 0 0 0 0 0 0.0379 -2.2929 -1.9517 O 0 0 0 0 0 0 0 0 0 -0.0161 1.3381 0.0094 O 0 0 0 0 0 0 0 0 0 1.0565 -0.5939 -0.0112 O 0 0 0 0 0 0 0 0 0 -1.9613 -6.9531 -3.7212 O 0 0 0 0 0 0 0 0 0 -0.6209 -7.1985 -1.9815 O 0 0 0 0 0 0 0 0 0 -1.0148 -2.2189 -0.0002 N 0 0 0 0 0 0 0 0 0 0.5686 -4.8617 -2.0383 N 0 0 0 0 0 0 0 0 0 2.5065 -8.2763 3.2451 N 0 0 0 0 0 0 0 0 0 -1.2926 -0.7753 0.0102 C 0 0 0 0 0 0 0 0 0 -2.0777 -0.4691 1.3031 C 0 0 0 0 0 0 0 0 0 -1.5650 -2.8151 1.2308 C 0 0 0 0 0 0 0 0 0 -2.6900 -1.8461 1.6722 C 0 0 0 0 0 0 0 0 0 -0.1530 -4.3741 -0.8554 C 0 0 0 0 0 0 0 0 0 -0.3691 -2.8876 -0.9762 C 0 0 0 0 0 0 0 0 0 0.6686 -4.6696 0.4010 C 0 0 0 0 0 0 0 0 0 -0.4419 -5.1182 -3.0733 C 0 0 0 0 0 0 0 0 0 0.7823 -6.1834 0.5917 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0.2070 -5.0190 -4.4553 C 0 0 0 0 0 0 0 0 0 1.6039 -6.4788 1.8481 C 0 0 0 0 0 0 0 0 0 0.6775 -3.5831 -4.6959 C 0 0 0 0 0 0 0 0 0 -1.0143 -6.4994 -2.8851 C 0 0 0 0 0 0 0 0 0 1.7176 -7.9926 2.0388 C 0 0 0 0 0 0 0 0 0 1.3166 -3.4854 -6.0572 C 0 0 0 0 0 0 0 0 0 0.5463 -3.1726 -7.1616 C 0 0 0 0 0 0 0 0 0 2.6742 -3.7031 -6.2006 C 0 0 0 0 0 0 0 0 0 1.1326 -3.0830 -8.4102 C 0 0 0 0 0 0 0 0 0 3.2605 -3.6134 -7.4492 C 0 0 0 0 0 0 0 0 0 2.4892 -3.3058 -8.5544 C 0 0 0 0 0 0 0 0 0 -1.8919 -0.5068 -0.8597 H 0 0 0 0 0 0 0 0 0 -1.4065 -0.1224 2.0889 H 0 0 0 0 0 0 0 0 0 -2.8622 0.2635 1.1135 H 0 0 0 0 0 0 0 0 0 -1.9753 -3.8034 1.0231 H 0 0 0 0 0 0 0 0 0 -0.7946 -2.8772 1.9994 H 0 0 0 0 0 0 0 0 0 -2.8699 -1.9189 2.7448 H 0 0 0 0 0 0 0 0 0 -3.6062 -2.0294 1.1107 H 0 0 0 0 0 0 0 0 0 -1.1176 -4.8769 -0.7853 H 0 0 0 0 0 0 0 0 0 1.6650 -4.2412 0.2926 H 0 0 0 0 0 0 0 0 0 0.1766 -4.2300 1.2686 H 0 0 0 0 0 0 0 0 0 1.1345 -4.0947 -2.3693 H 0 0 0 0 0 0 0 0 0 -1.2399 -4.3801 -2.9927 H 0 0 0 0 0 0 0 0 0 -0.2141 -6.6117 0.7002 H 0 0 0 0 0 0 0 0 0 1.2743 -6.6230 -0.2759 H 0 0 0 0 0 0 0 0 0 1.0611 -5.6943 -4.5050 H 0 0 0 0 0 0 0 0 0 -0.5200 -5.2958 -5.2187 H 0 0 0 0 0 0 0 0 0 2.6004 -6.0505 1.7397 H 0 0 0 0 0 0 0 0 0 1.1119 -6.0393 2.7157 H 0 0 0 0 0 0 0 0 0 -0.1766 -2.9078 -4.6462 H 0 0 0 0 0 0 0 0 0 1.4045 -3.3062 -3.9325 H 0 0 0 0 0 0 0 0 0 2.2096 -8.4322 1.1712 H 0 0 0 0 0 0 0 0 0 0.7212 -8.4210 2.1473 H 0 0 0 0 0 0 0 0 0 0.8146 1.8329 0.0041 H 0 0 0 0 0 0 0 0 0 2.5549 -9.2806 3.3304 H 0 0 0 0 0 0 0 0 0 3.4450 -7.9556 3.0598 H 0 0 0 0 0 0 0 0 0 -0.5136 -2.9985 -7.0489 H 0 0 0 0 0 0 0 0 0 3.2768 -3.9428 -5.3370 H 0 0 0 0 0 0 0 0 0 -2.3286 -7.8394 -3.6005 H 0 0 0 0 0 0 0 0 0 0.5306 -2.8393 -9.2732 H 0 0 0 0 0 0 0 0 0 4.3212 -3.7831 -7.5612 H 0 0 0 0 0 0 0 0 0 2.9472 -3.2362 -9.5301 H 0 0 0 0 0 0 0 0 0 1 14 2 0 2 0 0 2 18 1 0 2 0 0 2 52 1 0 2 0 0 3 18 2 0 2 0 0 4 22 1 0 2 0 0 4 57 1 0 2 0 0 5 22 2 0 2 0 0 6 9 1 0 2 0 0 6 11 1 0 2 0 0 6 14 1 0 2 0 0 13 7 1 0 2 0 0 16 7 1 0 2 0 0 7 40 1 0 2 0 0 8 23 1 0 2 0 0 8 53 1 0 2 0 0 8 54 1 0 2 0 0 9 10 1 0 2 0 0 9 18 1 0 2 0 0 9 30 1 0 2 0 0 10 12 1 0 2 0 0 10 31 1 0 2 0 0 10 32 1 0 2 0 0 11 12 1 0 2 0 0 11 33 1 0 2 0 0 11 34 1 0 2 0 0 12 35 1 0 2 0 0 12 36 1 0 2 0 0 13 14 1 0 2 0 0 13 15 1 0 2 0 0 13 37 1 0 2 0 0 15 17 1 0 2 0 0 15 38 1 0 2 0 0 15 39 1 0 2 0 0 16 19 1 0 2 0 0 16 22 1 0 2 0 0 16 41 1 0 2 0 0 17 20 1 0 2 0 0 17 42 1 0 2 0 0 17 43 1 0 2 0 0 19 21 1 0 2 0 0 19 44 1 0 2 0 0 19 45 1 0 2 0 0 20 23 1 0 2 0 0 20 46 1 0 2 0 0 20 47 1 0 2 0 0 21 24 1 0 2 0 0 21 48 1 0 2 0 0 21 49 1 0 2 0 0 23 50 1 0 2 0 0 23 51 1 0 2 0 0 24 25 2 0 2 0 0 24 26 1 0 2 0 0 25 27 1 0 2 0 0 25 55 1 0 2 0 0 26 28 2 0 2 0 0 26 56 1 0 2 0 0 27 29 2 0 2 0 0 27 58 1 0 2 0 0 28 29 1 0 2 0 0 28 59 1 0 2 0 0 29 60 1 0 2 0 0 M END > LISINOPRIL > 607 $$$$ edesign 71 74 0 0 0 0 0 0 0 0 0 0.1383 1.9766 1.5108 O 0 0 0 0 0 0 0 0 0 -3.7430 -1.0332 2.4313 O 0 0 0 0 0 0 0 0 0 1.4503 -1.0892 2.4883 O 0 0 0 0 0 0 0 0 0 1.5052 -0.1403 4.9262 O 0 0 0 0 0 0 0 0 0 1.3439 3.9589 1.7271 O 0 0 0 0 0 0 0 0 0 -8.8671 0.0280 -1.7746 O 0 0 0 0 0 0 0 0 0 2.3554 2.0022 1.4693 O 0 0 0 0 0 0 0 0 0 0.8987 1.2157 6.5623 O 0 0 0 0 0 0 0 0 0 -1.3309 0.0326 1.3332 C 0 0 0 0 0 0 0 0 0 -1.6075 0.0138 -0.1942 C 0 0 0 0 0 0 0 0 0 -2.8818 -0.7820 -0.4095 C 0 0 0 0 0 0 0 0 0 -4.0261 -0.0132 0.2700 C 0 0 0 0 0 0 0 0 0 0.1091 0.5276 1.4225 C 0 0 0 0 0 0 0 0 0 -2.3892 0.9136 1.9688 C 0 0 0 0 0 0 0 0 0 -0.3233 -0.6253 -0.7344 C 0 0 0 0 0 0 0 0 0 -3.7451 0.2234 1.7508 C 0 0 0 0 0 0 0 0 0 -5.3217 -0.8166 0.1217 C 0 0 0 0 0 0 0 0 0 0.7866 0.0561 0.1117 C 0 0 0 0 0 0 0 0 0 -3.1678 -0.9084 -1.9073 C 0 0 0 0 0 0 0 0 0 -1.4270 -1.3872 1.8953 C 0 0 0 0 0 0 0 0 0 -4.4312 -1.7478 -2.1212 C 0 0 0 0 0 0 0 0 0 -5.5597 -1.1144 -1.3291 C 0 0 0 0 0 0 0 0 0 0.7975 -0.0815 2.6167 C 0 0 0 0 0 0 0 0 0 -5.1288 -2.1497 0.8473 C 0 0 0 0 0 0 0 0 0 -6.4557 -0.1148 0.7868 C 0 0 0 0 0 0 0 0 0 -6.7006 -0.8395 -1.9461 C 0 0 0 0 0 0 0 0 0 0.6711 0.5670 3.9712 C 0 0 0 0 0 0 0 0 0 -7.6012 0.1741 0.1897 C 0 0 0 0 0 0 0 0 0 -7.8066 -0.1950 -1.2211 C 0 0 0 0 0 0 0 0 0 1.3166 2.6236 1.5656 C 0 0 0 0 0 0 0 0 0 1.5513 0.2635 6.2055 C 0 0 0 0 0 0 0 0 0 2.6156 4.6571 1.7863 C 0 0 0 0 0 0 0 0 0 2.4171 -0.4707 7.1967 C 0 0 0 0 0 0 0 0 0 2.3667 6.1552 1.9731 C 0 0 0 0 0 0 0 0 0 2.2888 0.1877 8.5718 C 0 0 0 0 0 0 0 0 0 -1.7267 1.0292 -0.5720 H 0 0 0 0 0 0 0 0 0 -2.7809 -1.7681 0.0440 H 0 0 0 0 0 0 0 0 0 -4.1581 0.9474 -0.2279 H 0 0 0 0 0 0 0 0 0 -2.1932 1.0184 3.0359 H 0 0 0 0 0 0 0 0 0 -2.3910 1.8941 1.4927 H 0 0 0 0 0 0 0 0 0 -0.3289 -1.7024 -0.5676 H 0 0 0 0 0 0 0 0 0 -0.1954 -0.3985 -1.7928 H 0 0 0 0 0 0 0 0 0 -4.5333 0.8512 2.1664 H 0 0 0 0 0 0 0 0 0 1.1956 0.9111 -0.4266 H 0 0 0 0 0 0 0 0 0 1.5781 -0.6590 0.3360 H 0 0 0 0 0 0 0 0 0 -3.3150 0.0840 -2.3335 H 0 0 0 0 0 0 0 0 0 -2.3234 -1.3920 -2.3983 H 0 0 0 0 0 0 0 0 0 -0.5603 -1.9647 1.5738 H 0 0 0 0 0 0 0 0 0 -1.4525 -1.3459 2.9842 H 0 0 0 0 0 0 0 0 0 -2.3367 -1.8625 1.5283 H 0 0 0 0 0 0 0 0 0 -4.6883 -1.7624 -3.1804 H 0 0 0 0 0 0 0 0 0 -4.2608 -2.7653 -1.7694 H 0 0 0 0 0 0 0 0 0 -5.2339 -1.9973 1.9215 H 0 0 0 0 0 0 0 0 0 -5.8807 -2.8612 0.5061 H 0 0 0 0 0 0 0 0 0 -4.1344 -2.5404 0.6313 H 0 0 0 0 0 0 0 0 0 -6.3357 0.1758 1.8200 H 0 0 0 0 0 0 0 0 0 -3.5627 -0.8463 3.3628 H 0 0 0 0 0 0 0 0 0 -6.8189 -1.0904 -2.9899 H 0 0 0 0 0 0 0 0 0 -0.3682 0.5276 4.2973 H 0 0 0 0 0 0 0 0 0 0.9928 1.6065 3.9077 H 0 0 0 0 0 0 0 0 0 -8.3834 0.6803 0.7358 H 0 0 0 0 0 0 0 0 0 3.1994 4.2784 2.6252 H 0 0 0 0 0 0 0 0 0 3.1638 4.4928 0.8586 H 0 0 0 0 0 0 0 0 0 2.0954 -1.5102 7.2601 H 0 0 0 0 0 0 0 0 0 3.4564 -0.4312 6.8705 H 0 0 0 0 0 0 0 0 0 1.8186 6.3195 2.9008 H 0 0 0 0 0 0 0 0 0 3.3214 6.6793 2.0175 H 0 0 0 0 0 0 0 0 0 1.7830 6.5339 1.1341 H 0 0 0 0 0 0 0 0 0 2.9150 -0.3433 9.2887 H 0 0 0 0 0 0 0 0 0 2.6105 1.2272 8.5083 H 0 0 0 0 0 0 0 0 0 1.2495 0.1483 8.8980 H 0 0 0 0 0 0 0 0 0 13 1 1 0 2 0 0 1 30 1 0 2 0 0 16 2 1 0 2 0 0 2 57 1 0 2 0 0 3 23 2 0 2 0 0 4 27 1 0 2 0 0 4 31 1 0 2 0 0 5 30 1 0 2 0 0 5 32 1 0 2 0 0 6 29 2 0 2 0 0 7 30 2 0 2 0 0 8 31 2 0 2 0 0 9 10 1 0 2 0 0 9 13 1 0 2 0 0 9 14 1 0 2 0 0 9 20 1 0 2 0 0 10 11 1 0 2 0 0 10 15 1 0 2 0 0 10 36 1 0 2 0 0 11 12 1 0 2 0 0 11 19 1 0 2 0 0 11 37 1 0 2 0 0 12 16 1 0 2 0 0 12 17 1 0 2 0 0 12 38 1 0 2 0 0 13 18 1 0 2 0 0 13 23 1 0 2 0 0 14 16 1 0 2 0 0 14 39 1 0 2 0 0 14 40 1 0 2 0 0 15 18 1 0 2 0 0 15 41 1 0 2 0 0 15 42 1 0 2 0 0 16 43 1 0 2 0 0 17 22 1 0 2 0 0 17 24 1 0 2 0 0 17 25 1 0 2 0 0 18 44 1 0 2 0 0 18 45 1 0 2 0 0 19 21 1 0 2 0 0 19 46 1 0 2 0 0 19 47 1 0 2 0 0 20 48 1 0 2 0 0 20 49 1 0 2 0 0 20 50 1 0 2 0 0 21 22 1 0 2 0 0 21 51 1 0 2 0 0 21 52 1 0 2 0 0 22 26 2 0 2 0 0 23 27 1 0 2 0 0 24 53 1 0 2 0 0 24 54 1 0 2 0 0 24 55 1 0 2 0 0 25 28 2 0 2 0 0 25 56 1 0 2 0 0 26 29 1 0 2 0 0 26 58 1 0 2 0 0 27 59 1 0 2 0 0 27 60 1 0 2 0 0 28 29 1 0 2 0 0 28 61 1 0 2 0 0 31 33 1 0 2 0 0 32 34 1 0 2 0 0 32 62 1 0 2 0 0 32 63 1 0 2 0 0 33 35 1 0 2 0 0 33 64 1 0 2 0 0 33 65 1 0 2 0 0 34 66 1 0 2 0 0 34 67 1 0 2 0 0 34 68 1 0 2 0 0 35 69 1 0 2 0 0 35 70 1 0 2 0 0 35 71 1 0 2 0 0 M END > PREDNICARBATE > 608 $$$$ edesign 42 44 0 0 0 0 0 0 0 0 0 3.7080 0.0854 -4.8876 F 0 0 0 0 0 0 0 0 0 4.3742 0.9038 -2.8614 F 0 0 0 0 0 0 0 0 0 2.6935 1.9365 -4.0138 F 0 0 0 0 0 0 0 0 0 1.1357 -5.2045 -5.0498 F 0 0 0 0 0 0 0 0 0 2.9487 -3.9373 -4.4786 F 0 0 0 0 0 0 0 0 0 1.2912 -3.0424 -5.7713 F 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 0.7613 -1.9775 1.2324 N 0 0 0 0 0 0 0 0 0 2.0120 -1.3634 -3.5145 N 0 0 0 0 0 0 0 0 0 0.7421 -0.5109 1.2415 C 0 0 0 0 0 0 0 0 0 0.0295 -0.0105 2.4995 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0.7953 -0.4897 3.7366 C 0 0 0 0 0 0 0 0 0 0.9302 -2.0145 3.6779 C 0 0 0 0 0 0 0 0 0 1.5957 -2.4102 2.3584 C 0 0 0 0 0 0 0 0 0 0.7074 -0.4901 -1.2379 C 0 0 0 0 0 0 0 0 0 0.4363 -1.7639 -1.7721 C 0 0 0 0 0 0 0 0 0 1.6268 0.2935 -1.8751 C 0 0 0 0 0 0 0 0 0 1.1230 -2.1796 -2.9395 C 0 0 0 0 0 0 0 0 0 2.2667 -0.1764 -3.0201 C 0 0 0 0 0 0 0 0 0 -0.4966 -2.6251 -1.1720 C 0 0 0 0 0 0 0 0 0 0.8536 -3.4516 -3.4746 C 0 0 0 0 0 0 0 0 0 -0.7312 -3.8494 -1.7193 C 0 0 0 0 0 0 0 0 0 -0.0570 -4.2603 -2.8676 C 0 0 0 0 0 0 0 0 0 3.2787 0.7031 -3.7081 C 0 0 0 0 0 0 0 0 0 1.5701 -3.9173 -4.7158 C 0 0 0 0 0 0 0 0 0 1.7651 -0.1350 1.2307 H 0 0 0 0 0 0 0 0 0 -0.0029 1.0790 2.4907 H 0 0 0 0 0 0 0 0 0 -0.9861 -0.4056 2.5243 H 0 0 0 0 0 0 0 0 0 -1.0205 -0.3814 0.0098 H 0 0 0 0 0 0 0 0 0 1.7862 -0.0359 3.7508 H 0 0 0 0 0 0 0 0 0 0.2493 -0.2060 4.6364 H 0 0 0 0 0 0 0 0 0 1.5420 -2.3583 4.5119 H 0 0 0 0 0 0 0 0 0 -0.0582 -2.4700 3.7382 H 0 0 0 0 0 0 0 0 0 -0.1793 -2.2811 1.4351 H 0 0 0 0 0 0 0 0 0 1.7174 -3.4929 2.3243 H 0 0 0 0 0 0 0 0 0 2.5738 -1.9341 2.2887 H 0 0 0 0 0 0 0 0 0 1.8579 1.2764 -1.4916 H 0 0 0 0 0 0 0 0 0 0.9045 1.7168 0.0026 H 0 0 0 0 0 0 0 0 0 -1.0248 -2.3180 -0.2814 H 0 0 0 0 0 0 0 0 0 -1.4485 -4.5112 -1.2569 H 0 0 0 0 0 0 0 0 0 -0.2607 -5.2363 -3.2827 H 0 0 0 0 0 0 0 0 0 1 25 1 0 2 0 0 2 25 1 0 2 0 0 3 25 1 0 2 0 0 4 26 1 0 2 0 0 5 26 1 0 2 0 0 6 26 1 0 2 0 0 12 7 1 0 2 0 0 7 39 1 0 2 0 0 8 10 1 0 2 0 0 8 15 1 0 2 0 0 8 35 1 0 2 0 0 9 19 1 0 2 0 0 9 20 2 0 2 0 0 10 11 1 0 2 0 0 10 12 1 0 2 0 0 10 27 1 0 2 0 0 11 13 1 0 2 0 0 11 28 1 0 2 0 0 11 29 1 0 2 0 0 12 16 1 0 2 0 0 12 30 1 0 2 0 0 13 14 1 0 2 0 0 13 31 1 0 2 0 0 13 32 1 0 2 0 0 14 15 1 0 2 0 0 14 33 1 0 2 0 0 14 34 1 0 2 0 0 15 36 1 0 2 0 0 15 37 1 0 2 0 0 16 17 1 0 2 0 0 16 18 2 0 2 0 0 17 19 2 0 2 0 0 17 21 1 0 2 0 0 18 20 1 0 2 0 0 18 38 1 0 2 0 0 19 22 1 0 2 0 0 20 25 1 0 2 0 0 21 23 2 0 2 0 0 21 40 1 0 2 0 0 22 24 2 0 2 0 0 22 26 1 0 2 0 0 23 24 1 0 2 0 0 23 41 1 0 2 0 0 24 42 1 0 2 0 0 M END > MEFLOQUINE > 609 $$$$ edesign 67 71 0 0 0 0 0 0 0 0 0 1.8128 1.4749 -2.7059 Cl 0 0 0 0 0 0 0 0 0 -0.8776 -2.3427 -5.4227 Cl 0 0 0 0 0 0 0 0 0 0.0715 1.9645 -0.4730 O 0 0 0 0 0 0 0 0 0 1.6376 0.3310 0.1005 O 0 0 0 0 0 0 0 0 0 0.4074 4.8533 -0.2395 O 0 0 0 0 0 0 0 0 0 1.0215 11.4877 4.3148 N 0 0 0 0 0 0 0 0 0 -0.3232 9.4319 2.7714 N 0 0 0 0 0 0 0 0 0 -2.0502 0.3658 0.4568 N 0 0 0 0 0 0 0 0 0 -2.5658 1.6325 0.1371 N 0 0 0 0 0 0 0 0 0 -4.1491 0.1837 0.0423 N 0 0 0 0 0 0 0 0 0 0.2097 10.4370 4.9413 C 0 0 0 0 0 0 0 0 0 0.4329 11.7516 2.9960 C 0 0 0 0 0 0 0 0 0 0.2654 9.1679 4.0901 C 0 0 0 0 0 0 0 0 0 0.4885 10.4825 2.1448 C 0 0 0 0 0 0 0 0 0 0.2718 0.5571 -0.2868 C 0 0 0 0 0 0 0 0 0 0.8276 12.7044 5.1148 C 0 0 0 0 0 0 0 0 0 1.3237 2.6177 -0.1821 C 0 0 0 0 0 0 0 0 0 2.0649 1.5794 0.6967 C 0 0 0 0 0 0 0 0 0 -0.6648 0.0451 0.8092 C 0 0 0 0 0 0 0 0 0 -0.1385 8.2728 2.0093 C 0 0 0 0 0 0 0 0 0 -0.0161 -0.1700 -1.5750 C 0 0 0 0 0 0 0 0 0 1.0892 3.9147 0.5950 C 0 0 0 0 0 0 0 0 0 1.3982 12.4886 6.5179 C 0 0 0 0 0 0 0 0 0 1.5494 13.8754 4.4451 C 0 0 0 0 0 0 0 0 0 -0.5977 8.2218 0.6998 C 0 0 0 0 0 0 0 0 0 0.5092 7.1750 2.5603 C 0 0 0 0 0 0 0 0 0 0.2279 5.9797 0.5012 C 0 0 0 0 0 0 0 0 0 0.6481 0.1879 -2.7345 C 0 0 0 0 0 0 0 0 0 -0.9398 -1.1983 -1.5966 C 0 0 0 0 0 0 0 0 0 -0.4145 7.0777 -0.0517 C 0 0 0 0 0 0 0 0 0 0.6915 6.0316 1.8074 C 0 0 0 0 0 0 0 0 0 0.3837 -0.4798 -3.9171 C 0 0 0 0 0 0 0 0 0 -1.2044 -1.8656 -2.7775 C 0 0 0 0 0 0 0 0 0 -3.0817 -0.4929 0.3809 C 0 0 0 0 0 0 0 0 0 -0.5447 -1.5047 -3.9392 C 0 0 0 0 0 0 0 0 0 -3.8389 1.4704 -0.1109 C 0 0 0 0 0 0 0 0 0 0.5985 10.2234 5.9370 H 0 0 0 0 0 0 0 0 0 -0.8233 10.7756 5.0208 H 0 0 0 0 0 0 0 0 0 -0.6050 12.0618 3.1175 H 0 0 0 0 0 0 0 0 0 0.9927 12.5452 2.5012 H 0 0 0 0 0 0 0 0 0 -0.2944 8.3743 4.5850 H 0 0 0 0 0 0 0 0 0 1.3032 8.8577 3.9687 H 0 0 0 0 0 0 0 0 0 1.5216 10.1439 2.0654 H 0 0 0 0 0 0 0 0 0 0.0997 10.6961 1.1492 H 0 0 0 0 0 0 0 0 0 -0.2372 12.9266 5.1858 H 0 0 0 0 0 0 0 0 0 1.8790 2.8122 -1.0997 H 0 0 0 0 0 0 0 0 0 1.7422 1.6462 1.7357 H 0 0 0 0 0 0 0 0 0 3.1451 1.7005 0.6166 H 0 0 0 0 0 0 0 0 0 -0.4111 0.5220 1.7560 H 0 0 0 0 0 0 0 0 0 -0.5552 -1.0350 0.9055 H 0 0 0 0 0 0 0 0 0 2.0478 4.3319 0.9032 H 0 0 0 0 0 0 0 0 0 0.4836 3.7055 1.4767 H 0 0 0 0 0 0 0 0 0 2.4630 12.2663 6.4468 H 0 0 0 0 0 0 0 0 0 1.2543 13.3914 7.1114 H 0 0 0 0 0 0 0 0 0 0.8840 11.6543 6.9949 H 0 0 0 0 0 0 0 0 0 1.0616 14.1098 3.4990 H 0 0 0 0 0 0 0 0 0 1.5122 14.7469 5.0988 H 0 0 0 0 0 0 0 0 0 2.5888 13.6039 4.2605 H 0 0 0 0 0 0 0 0 0 -1.0982 9.0765 0.2692 H 0 0 0 0 0 0 0 0 0 0.8705 7.2154 3.5773 H 0 0 0 0 0 0 0 0 0 -1.4546 -1.4805 -0.6901 H 0 0 0 0 0 0 0 0 0 -0.7719 7.0377 -1.0701 H 0 0 0 0 0 0 0 0 0 1.1952 5.1777 2.2358 H 0 0 0 0 0 0 0 0 0 0.9017 -0.2005 -4.8226 H 0 0 0 0 0 0 0 0 0 -1.9261 -2.6689 -2.7937 H 0 0 0 0 0 0 0 0 0 -3.0370 -1.5558 0.5666 H 0 0 0 0 0 0 0 0 0 -4.5289 2.2535 -0.3884 H 0 0 0 0 0 0 0 0 0 1 28 1 0 2 0 0 2 35 1 0 2 0 0 3 15 1 0 2 0 0 3 17 1 0 2 0 0 4 15 1 0 2 0 0 4 18 1 0 2 0 0 5 22 1 0 2 0 0 5 27 1 0 2 0 0 6 11 1 0 2 0 0 6 12 1 0 2 0 0 6 16 1 0 2 0 0 7 13 1 0 2 0 0 7 14 1 0 2 0 0 7 20 1 0 2 0 0 8 9 1 0 2 0 0 8 19 1 0 2 0 0 8 34 1 0 2 0 0 9 36 2 0 2 0 0 10 34 2 0 2 0 0 10 36 1 0 2 0 0 11 13 1 0 2 0 0 11 37 1 0 2 0 0 11 38 1 0 2 0 0 12 14 1 0 2 0 0 12 39 1 0 2 0 0 12 40 1 0 2 0 0 13 41 1 0 2 0 0 13 42 1 0 2 0 0 14 43 1 0 2 0 0 14 44 1 0 2 0 0 15 19 1 0 2 0 0 15 21 1 0 2 0 0 16 23 1 0 2 0 0 16 24 1 0 2 0 0 16 45 1 0 2 0 0 17 18 1 0 2 0 0 17 22 1 0 2 0 0 17 46 1 0 2 0 0 18 47 1 0 2 0 0 18 48 1 0 2 0 0 19 49 1 0 2 0 0 19 50 1 0 2 0 0 20 25 2 0 2 0 0 20 26 1 0 2 0 0 21 28 2 0 2 0 0 21 29 1 0 2 0 0 22 51 1 0 2 0 0 22 52 1 0 2 0 0 23 53 1 0 2 0 0 23 54 1 0 2 0 0 23 55 1 0 2 0 0 24 56 1 0 2 0 0 24 57 1 0 2 0 0 24 58 1 0 2 0 0 25 30 1 0 2 0 0 25 59 1 0 2 0 0 26 31 2 0 2 0 0 26 60 1 0 2 0 0 27 30 2 0 2 0 0 27 31 1 0 2 0 0 28 32 1 0 2 0 0 29 33 2 0 2 0 0 29 61 1 0 2 0 0 30 62 1 0 2 0 0 31 63 1 0 2 0 0 32 35 2 0 2 0 0 32 64 1 0 2 0 0 33 35 1 0 2 0 0 33 65 1 0 2 0 0 34 66 1 0 2 0 0 36 67 1 0 2 0 0 M END > TERCONAZOLE > 610 $$$$ edesign 33 34 0 0 0 0 0 0 0 0999 V2000 -0.0164 1.3546 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0110 -9.0006 0.3607 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0741 -4.8712 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0525 -6.3780 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0846 -2.7788 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1588 -2.0985 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 -4.1839 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0312 -6.8956 1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2968 -4.2024 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3515 -2.8426 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 -2.0364 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1765 -0.6941 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 -0.6776 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0095 -8.4024 1.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9860 -9.1627 2.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3459 1.7862 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9421 -6.7514 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 -6.7258 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0405 -4.7159 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1415 -6.5222 1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9212 -6.5478 1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2146 -4.7716 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3062 -2.3378 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5433 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1167 -0.1629 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1469 -0.1105 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9726 -10.2332 2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0944 -8.8896 3.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8741 -8.9153 3.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8559 1.4014 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 1.4109 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 2.8756 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 7 2 0 0 0 0 3 9 1 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 20 1 0 0 0 0 8 15 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 14 2 0 0 0 0 11 25 1 0 0 0 0 12 13 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > NABUMETONE > 611 $$$$ edesign 68 71 0 0 0 0 0 0 0 0999 0.4505 1.6801 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2450 0.1654 0.0769 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1592 -0.4419 1.1753 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7614 -0.4804 -1.2047 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1898 -0.1412 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9548 0.3862 2.4300 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5413 -0.3366 0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5939 0.4775 -2.3858 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2637 -0.7575 -0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4812 0.5999 1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5038 0.1900 2.8714 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8858 -0.0958 3.5433 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2509 -0.1258 -3.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8957 0.7011 -2.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7622 1.0093 4.1365 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2447 0.0787 3.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6248 0.7167 4.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1933 0.8839 -4.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4971 2.4888 3.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1708 0.5283 5.2508 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2173 0.8254 4.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 0.2896 -6.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0890 -0.9544 5.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4832 -0.6563 4.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 1.0007 -7.1381 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3004 -0.8268 -5.9601 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5428 -1.1460 5.9615 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7850 -2.5310 6.2165 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1346 1.4385 2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6617 -0.8622 3.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8928 -1.4825 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0149 1.1066 6.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2316 -1.4132 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4954 1.8957 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1822 2.0994 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1848 2.1242 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8646 0.2100 -0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3141 -1.2145 0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9120 0.6875 0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2443 -1.0232 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 1.4306 -2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4763 -1.8184 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8753 -0.1655 -1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3974 1.6734 1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4965 0.3689 2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 -1.1511 3.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2909 -0.3673 -3.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 -1.0334 -3.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3498 1.1935 -1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0158 1.3285 -3.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3829 -0.2595 -2.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7969 -0.2367 3.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2899 0.3749 5.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8102 1.7722 4.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1533 1.1254 -4.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7242 1.7915 -4.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1604 2.8298 3.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6814 3.0719 4.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5395 2.6187 3.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3999 1.4010 5.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8811 1.1739 3.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0974 -1.5301 4.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5760 -1.2989 6.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5200 -0.7883 5.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2988 -1.2319 3.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3209 0.6194 -7.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7286 -0.5717 6.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7100 -2.6077 6.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 31 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 33 1 0 0 0 0 5 10 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 46 1 0 0 0 0 13 18 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 52 1 0 0 0 0 17 20 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 22 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 23 1 0 0 0 0 20 32 1 0 0 0 0 21 24 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 27 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 27 28 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 M END > URSODIOL > 612 $$$$ edesign 32 34 0 0 0 0 0 0 0 0999 -0.0090 1.3433 -0.0364 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0132 -0.0076 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2936 1.8051 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4019 -0.5511 -0.0986 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3054 -0.4228 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1231 0.7074 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7166 3.2057 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7302 -1.1030 1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3911 1.8409 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2862 0.6765 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5290 -1.3197 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8852 4.0944 -0.0271 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1536 3.5401 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9043 -1.0670 2.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9400 -1.6346 1.5001 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6281 4.7526 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0409 2.6472 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9697 5.0583 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3801 2.9653 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8447 4.1661 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6398 -1.4468 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2020 0.7205 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6235 2.1003 1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5280 2.7075 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4881 0.7523 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 0.6405 0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1507 -1.9888 2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9463 5.4495 -0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6795 1.7097 1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3381 5.9960 -0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0675 2.2756 1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8942 4.4104 0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > KETOROLAC > 613 $$$$ edesign 40 42 0 0 0 0 0 0 0 0999 V2000 -7.3823 -0.6157 0.0710 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6138 1.1665 0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3438 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0629 -0.5975 -0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0415 -3.3531 0.0509 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3834 -5.5057 -1.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3881 -2.8536 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7254 -3.0401 0.0309 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5257 -4.7275 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7353 -3.1464 -1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6895 -5.7123 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8991 -4.1312 -1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9389 -2.5140 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6380 -2.2787 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7695 -0.8788 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1329 -1.1293 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0437 -0.2986 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2898 -4.3153 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5538 -0.0509 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2567 -2.1355 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2606 -0.7562 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2686 -4.8158 -1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8546 -4.8554 -0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9808 -4.9191 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1172 -2.1264 -1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0381 -3.3084 -2.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3867 -5.5504 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3076 -6.7323 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4441 -3.9396 -2.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5702 -4.0034 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6796 -5.5446 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1644 0.7746 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3728 -4.6210 0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1487 -4.7405 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3096 -2.6543 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4096 -4.3906 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1954 -5.9033 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1855 -4.5101 -1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8146 1.8387 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 19 2 0 0 0 0 3 23 1 0 0 0 0 3 40 1 0 0 0 0 4 23 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 32 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 33 1 0 0 0 0 18 22 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > ENOXACIN > DISCONTINUED > 614 $$$$ edesign 31 31 0 0 0 0 0 0 0 0999 V2000 -0.0164 1.3548 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0263 0.0392 2.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0236 0.0661 -2.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0230 -0.7053 1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 -0.6924 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0465 -2.0865 1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0179 -2.0737 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2101 -0.3520 3.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2881 -0.3197 3.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 -0.2833 -3.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2756 -0.3173 -3.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0444 -2.7701 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0105 1.1121 2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0362 1.1369 -2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0669 -2.6327 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0159 -2.6100 -2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 -1.4249 3.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2077 0.1865 4.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1090 -0.0963 2.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1689 -0.0409 2.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2905 0.2188 4.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3039 -1.3925 3.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2058 0.2653 -4.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1145 -0.0101 -2.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2351 -1.3541 -3.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1634 -0.0684 -2.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2923 0.2313 -4.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 -1.3881 -3.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0636 -3.8499 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9055 1.6469 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 31 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 7 13 2 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 M END > PROPOFOL > 615 $$$$ edesign 65 67 0 0 0 0 0 0 0 0 0 0.1944 1.1042 -0.6395 O 0 0 0 0 0 0 0 0 0 -1.9578 4.0878 -3.1739 O 0 0 0 0 0 0 0 0 0 -1.7506 7.0374 -1.6000 O 0 0 0 0 0 0 0 0 0 2.2944 0.9874 -1.3176 O 0 0 0 0 0 0 0 0 0 -0.6209 5.2565 -4.5249 O 0 0 0 0 0 0 0 0 0 -1.4290 -0.6043 -1.1521 C 0 0 0 0 0 0 0 0 0 -2.3498 0.5396 -0.7211 C 0 0 0 0 0 0 0 0 0 0.0148 -0.3271 -0.8059 C 0 0 0 0 0 0 0 0 0 -3.7414 0.2966 -1.3077 C 0 0 0 0 0 0 0 0 0 -1.9726 -1.8818 -0.5843 C 0 0 0 0 0 0 0 0 0 -1.7975 1.8675 -1.2433 C 0 0 0 0 0 0 0 0 0 0.4388 -1.0339 0.4799 C 0 0 0 0 0 0 0 0 0 0.2313 -2.5432 0.2927 C 0 0 0 0 0 0 0 0 0 -1.2366 -2.7779 0.0466 C 0 0 0 0 0 0 0 0 0 -2.9144 2.9130 -1.2602 C 0 0 0 0 0 0 0 0 0 -4.2237 -1.0944 -1.0295 C 0 0 0 0 0 0 0 0 0 -3.4323 -2.1027 -0.7060 C 0 0 0 0 0 0 0 0 0 -3.6899 0.5136 -2.8214 C 0 0 0 0 0 0 0 0 0 -2.3621 4.2409 -1.7823 C 0 0 0 0 0 0 0 0 0 0.6708 -3.2875 1.5551 C 0 0 0 0 0 0 0 0 0 -3.4484 5.3173 -1.6971 C 0 0 0 0 0 0 0 0 0 -2.9217 6.6207 -2.3048 C 0 0 0 0 0 0 0 0 0 1.3783 1.6695 -0.9235 C 0 0 0 0 0 0 0 0 0 -2.5752 6.3832 -3.7795 C 0 0 0 0 0 0 0 0 0 1.5646 3.1549 -0.7509 C 0 0 0 0 0 0 0 0 0 -1.6309 5.2033 -3.8639 C 0 0 0 0 0 0 0 0 0 2.9937 3.5383 -1.1403 C 0 0 0 0 0 0 0 0 0 1.3151 3.5339 0.7102 C 0 0 0 0 0 0 0 0 0 3.1468 5.0596 -1.0849 C 0 0 0 0 0 0 0 0 0 -1.4979 -0.6890 -2.2366 H 0 0 0 0 0 0 0 0 0 -2.4116 0.5692 0.3667 H 0 0 0 0 0 0 0 0 0 0.6481 -0.6710 -1.6237 H 0 0 0 0 0 0 0 0 0 -4.4408 1.0095 -0.8711 H 0 0 0 0 0 0 0 0 0 -0.9918 2.2070 -0.5924 H 0 0 0 0 0 0 0 0 0 -1.4141 1.7291 -2.2542 H 0 0 0 0 0 0 0 0 0 1.4905 -0.8300 0.6814 H 0 0 0 0 0 0 0 0 0 -0.1703 -0.6798 1.3116 H 0 0 0 0 0 0 0 0 0 0.8096 -2.8921 -0.5628 H 0 0 0 0 0 0 0 0 0 -1.6936 -3.6939 0.3910 H 0 0 0 0 0 0 0 0 0 -3.7201 2.5735 -1.9111 H 0 0 0 0 0 0 0 0 0 -3.2978 3.0514 -0.2493 H 0 0 0 0 0 0 0 0 0 -5.2844 -1.2855 -1.0981 H 0 0 0 0 0 0 0 0 0 -3.8484 -3.0837 -0.5306 H 0 0 0 0 0 0 0 0 0 -2.9779 -0.1828 -3.2643 H 0 0 0 0 0 0 0 0 0 -4.6787 0.3421 -3.2468 H 0 0 0 0 0 0 0 0 0 -3.3764 1.5362 -3.0313 H 0 0 0 0 0 0 0 0 0 -1.5020 4.5395 -1.1830 H 0 0 0 0 0 0 0 0 0 0.0785 -2.9448 2.4036 H 0 0 0 0 0 0 0 0 0 0.5211 -4.3582 1.4163 H 0 0 0 0 0 0 0 0 0 1.7257 -3.0896 1.7449 H 0 0 0 0 0 0 0 0 0 -4.3295 4.9891 -2.2484 H 0 0 0 0 0 0 0 0 0 -3.7138 5.4842 -0.6531 H 0 0 0 0 0 0 0 0 0 -3.6868 7.3933 -2.2291 H 0 0 0 0 0 0 0 0 0 -3.4845 6.1664 -4.3400 H 0 0 0 0 0 0 0 0 0 -2.0925 7.2698 -4.1905 H 0 0 0 0 0 0 0 0 0 0.8591 3.6863 -1.3897 H 0 0 0 0 0 0 0 0 0 3.6957 3.0770 -0.4457 H 0 0 0 0 0 0 0 0 0 3.2008 3.1889 -2.1518 H 0 0 0 0 0 0 0 0 0 -1.4529 7.8591 -2.0139 H 0 0 0 0 0 0 0 0 0 2.0206 3.0025 1.3490 H 0 0 0 0 0 0 0 0 0 1.4499 4.6083 0.8351 H 0 0 0 0 0 0 0 0 0 0.2970 3.2608 0.9876 H 0 0 0 0 0 0 0 0 0 2.4448 5.5209 -1.7795 H 0 0 0 0 0 0 0 0 0 2.9397 5.4090 -0.0734 H 0 0 0 0 0 0 0 0 0 4.1649 5.3327 -1.3623 H 0 0 0 0 0 0 0 0 0 8 1 1 0 2 0 0 1 23 1 0 2 0 0 2 19 1 0 2 0 0 2 26 1 0 2 0 0 22 3 1 0 2 0 0 3 59 1 0 2 0 0 4 23 2 0 2 0 0 5 26 2 0 2 0 0 6 7 1 0 2 0 0 6 8 1 0 2 0 0 6 10 1 0 2 0 0 6 30 1 0 2 0 0 7 9 1 0 2 0 0 7 11 1 0 2 0 0 7 31 1 0 2 0 0 8 12 1 0 2 0 0 8 32 1 0 2 0 0 9 16 1 0 2 0 0 9 18 1 0 2 0 0 9 33 1 0 2 0 0 10 14 2 0 2 0 0 10 17 1 0 2 0 0 11 15 1 0 2 0 0 11 34 1 0 2 0 0 11 35 1 0 2 0 0 12 13 1 0 2 0 0 12 36 1 0 2 0 0 12 37 1 0 2 0 0 13 14 1 0 2 0 0 13 20 1 0 2 0 0 13 38 1 0 2 0 0 14 39 1 0 2 0 0 19 15 1 0 2 0 0 15 40 1 0 2 0 0 15 41 1 0 2 0 0 16 17 2 0 2 0 0 16 42 1 0 2 0 0 17 43 1 0 2 0 0 18 44 1 0 2 0 0 18 45 1 0 2 0 0 18 46 1 0 2 0 0 19 21 1 0 2 0 0 19 47 1 0 2 0 0 20 48 1 0 2 0 0 20 49 1 0 2 0 0 20 50 1 0 2 0 0 21 22 1 0 2 0 0 21 51 1 0 2 0 0 21 52 1 0 2 0 0 22 24 1 0 2 0 0 22 53 1 0 2 0 0 23 25 1 0 2 0 0 24 26 1 0 2 0 0 24 54 1 0 2 0 0 24 55 1 0 2 0 0 25 27 1 0 2 0 0 25 28 1 0 2 0 0 25 56 1 0 2 0 0 27 29 1 0 2 0 0 27 57 1 0 2 0 0 27 58 1 0 2 0 0 28 60 1 0 2 0 0 28 61 1 0 2 0 0 28 62 1 0 2 0 0 29 63 1 0 2 0 0 29 64 1 0 2 0 0 29 65 1 0 2 0 0 M END > LOVASTATIN > 616 $$$$ edesign 32 34 0 0 0 0 0 0 0 0999 -0.0090 1.3433 -0.0364 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0132 -0.0076 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2936 1.8051 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4019 -0.5511 -0.0986 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3054 -0.4228 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1231 0.7074 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7166 3.2057 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 -1.6115 -1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3911 1.8409 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2862 0.6765 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6385 -0.9524 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8852 4.0944 -0.0271 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1536 3.5401 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6526 -1.9112 -1.8707 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7645 -2.2231 -1.2999 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6281 4.7526 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0409 2.6472 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9697 5.0583 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3801 2.9653 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8447 4.1661 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6398 -1.4468 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2020 0.7205 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6235 2.1003 1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5280 2.7075 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4881 0.7523 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 0.6405 0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8779 -2.9036 -1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9463 5.4495 -0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6795 1.7097 1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3381 5.9960 -0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0675 2.2756 1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8942 4.4104 0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > KETOROLAC > 617 $$$$ edesign 34 36 0 0 0 0 0 0 0 0999 -0.0187 1.5258 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 2.0553 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 -0.5109 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1567 1.5485 1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1775 0.0187 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1328 1.5619 -1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1536 0.0321 -1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 -0.4975 -1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8936 -0.4747 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8697 -0.4613 -2.5264 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1592 0.0253 -3.7166 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 -1.9912 -2.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8923 -0.0840 -2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 1.8868 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 1.8773 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 -0.3814 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 3.1452 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2319 -0.1594 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 -1.6008 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1793 1.9258 1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 1.9000 2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7046 -0.3424 2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6057 1.9230 -2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1554 1.9392 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7330 -1.5874 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 -0.1364 -2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 -0.0975 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9084 -1.5646 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6641 -0.3224 -4.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2582 -0.4287 -3.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4007 -2.3427 -3.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4177 -2.3522 -1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8679 -2.3684 -2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 M END > RIMANTADINE > 618 $$$$ edesign 58 61 0 0 0 0 0 0 0 0 0 0.0983 1.0360 -0.0740 O 0 0 0 0 0 0 0 0 0 2.2742 0.6946 -0.2547 O 0 0 0 0 0 0 0 0 0 -9.2306 -5.1814 -1.8460 O 0 0 0 0 0 0 0 0 0 -8.3187 -5.3589 -0.7773 N 0 0 0 0 0 0 0 0 0 -1.6825 -0.6357 -0.1343 C 0 0 0 0 0 0 0 0 0 -1.7768 -2.0380 0.5245 C 0 0 0 0 0 0 0 0 0 -3.2190 -2.2375 0.9535 C 0 0 0 0 0 0 0 0 0 -4.0834 -2.2461 -0.3158 C 0 0 0 0 0 0 0 0 0 -0.1801 -0.3829 -0.2069 C 0 0 0 0 0 0 0 0 0 -2.4198 -0.7126 -1.4574 C 0 0 0 0 0 0 0 0 0 -0.7546 -1.9164 1.6603 C 0 0 0 0 0 0 0 0 0 -3.9000 -0.9728 -1.1358 C 0 0 0 0 0 0 0 0 0 0.4247 -1.1627 0.9871 C 0 0 0 0 0 0 0 0 0 -5.5598 -2.3845 0.0757 C 0 0 0 0 0 0 0 0 0 -3.3642 -3.5859 1.6649 C 0 0 0 0 0 0 0 0 0 -2.3408 0.4078 0.7704 C 0 0 0 0 0 0 0 0 0 -4.8068 -3.7488 2.1485 C 0 0 0 0 0 0 0 0 0 -5.7407 -3.5766 0.9643 C 0 0 0 0 0 0 0 0 0 -6.4105 -2.4125 -1.1815 C 0 0 0 0 0 0 0 0 0 0.3618 -0.8913 -1.4776 C 0 0 0 0 0 0 0 0 0 -2.3704 1.7589 0.0530 C 0 0 0 0 0 0 0 0 0 -7.8115 -2.9561 -0.9029 C 0 0 0 0 0 0 0 0 0 -6.6906 -4.4875 0.7878 C 0 0 0 0 0 0 0 0 0 -7.6497 -4.3474 -0.3219 C 0 0 0 0 0 0 0 0 0 1.3653 1.4777 -0.1109 C 0 0 0 0 0 0 0 0 0 0.7940 -1.2967 -2.4911 C 0 0 0 0 0 0 0 0 0 1.6543 2.9502 0.0272 C 0 0 0 0 0 0 0 0 0 -1.4821 -2.8120 -0.1841 H 0 0 0 0 0 0 0 0 0 -3.5286 -1.4242 1.6098 H 0 0 0 0 0 0 0 0 0 -3.8066 -3.1047 -0.9275 H 0 0 0 0 0 0 0 0 0 -2.3167 0.2298 -1.9955 H 0 0 0 0 0 0 0 0 0 -2.0208 -1.5300 -2.0581 H 0 0 0 0 0 0 0 0 0 -1.1632 -1.3342 2.4862 H 0 0 0 0 0 0 0 0 0 -0.4379 -2.9021 2.0013 H 0 0 0 0 0 0 0 0 0 -4.4552 -1.0678 -2.0689 H 0 0 0 0 0 0 0 0 0 -4.2954 -0.1274 -0.5728 H 0 0 0 0 0 0 0 0 0 1.1689 -1.8748 0.6304 H 0 0 0 0 0 0 0 0 0 0.8787 -0.4696 1.6953 H 0 0 0 0 0 0 0 0 0 -5.8420 -1.4963 0.6410 H 0 0 0 0 0 0 0 0 0 -3.1195 -4.3911 0.9723 H 0 0 0 0 0 0 0 0 0 -2.6879 -3.6215 2.5190 H 0 0 0 0 0 0 0 0 0 -3.3596 0.0971 1.0020 H 0 0 0 0 0 0 0 0 0 -1.7700 0.4996 1.6945 H 0 0 0 0 0 0 0 0 0 -4.9388 -4.7425 2.5766 H 0 0 0 0 0 0 0 0 0 -5.0276 -2.9920 2.9012 H 0 0 0 0 0 0 0 0 0 -6.4939 -1.4002 -1.5770 H 0 0 0 0 0 0 0 0 0 -5.9252 -3.0446 -1.9252 H 0 0 0 0 0 0 0 0 0 -1.3526 2.1317 -0.0618 H 0 0 0 0 0 0 0 0 0 -2.8262 1.6385 -0.9298 H 0 0 0 0 0 0 0 0 0 -2.9535 2.4690 0.6394 H 0 0 0 0 0 0 0 0 0 -8.3231 -2.3127 -0.1870 H 0 0 0 0 0 0 0 0 0 -8.3811 -3.0059 -1.8309 H 0 0 0 0 0 0 0 0 0 -6.7601 -5.3317 1.4579 H 0 0 0 0 0 0 0 0 0 1.1806 -1.6594 -3.3975 H 0 0 0 0 0 0 0 0 0 0.7176 3.4946 0.1474 H 0 0 0 0 0 0 0 0 0 2.2857 3.1164 0.9000 H 0 0 0 0 0 0 0 0 0 2.1685 3.3049 -0.8661 H 0 0 0 0 0 0 0 0 0 -9.6184 -6.0480 -2.0293 H 0 0 0 0 0 0 0 0 0 9 1 1 0 2 0 0 1 25 1 0 2 0 0 2 25 2 0 2 0 0 3 4 1 0 2 0 0 3 58 1 0 2 0 0 4 24 2 0 2 0 0 5 6 1 0 2 0 0 5 9 1 0 2 0 0 5 10 1 0 2 0 0 5 16 1 0 2 0 0 6 7 1 0 2 0 0 6 11 1 0 2 0 0 6 28 1 0 2 0 0 7 8 1 0 2 0 0 7 15 1 0 2 0 0 7 29 1 0 2 0 0 8 12 1 0 2 0 0 8 14 1 0 2 0 0 8 30 1 0 2 0 0 9 13 1 0 2 0 0 9 20 1 0 2 0 0 10 12 1 0 2 0 0 10 31 1 0 2 0 0 10 32 1 0 2 0 0 11 13 1 0 2 0 0 11 33 1 0 2 0 0 11 34 1 0 2 0 0 12 35 1 0 2 0 0 12 36 1 0 2 0 0 13 37 1 0 2 0 0 13 38 1 0 2 0 0 14 18 1 0 2 0 0 14 19 1 0 2 0 0 14 39 1 0 2 0 0 15 17 1 0 2 0 0 15 40 1 0 2 0 0 15 41 1 0 2 0 0 16 21 1 0 2 0 0 16 42 1 0 2 0 0 16 43 1 0 2 0 0 17 18 1 0 2 0 0 17 44 1 0 2 0 0 17 45 1 0 2 0 0 18 23 2 0 2 0 0 19 22 1 0 2 0 0 19 46 1 0 2 0 0 19 47 1 0 2 0 0 20 26 3 0 2 0 0 21 48 1 0 2 0 0 21 49 1 0 2 0 0 21 50 1 0 2 0 0 22 24 1 0 2 0 0 22 51 1 0 2 0 0 22 52 1 0 2 0 0 23 24 1 0 2 0 0 23 53 1 0 2 0 0 25 27 1 0 2 0 0 26 54 1 0 2 0 0 27 55 1 0 2 0 0 27 56 1 0 2 0 0 27 57 1 0 2 0 0 M END > NORGESTIMATE > 619 $$$$ edesign 32 33 0 0 0 0 0 0 0 0 0 -0.0174 1.4332 0.0099 O 0 0 0 0 0 0 0 0 0 0.8301 4.1958 0.4107 O 0 0 0 0 0 0 0 0 0 -0.5869 0.7334 -2.5052 O 0 0 0 0 0 0 0 0 0 -4.1873 -1.8384 -2.8687 O 0 0 0 0 0 0 0 0 0 -1.1397 -0.5136 -0.7615 N 0 0 0 0 0 0 0 0 0 3.4776 0.7836 -0.6986 N 0 0 0 0 0 0 0 0 0 -2.3902 -0.5297 -2.7413 N 0 0 0 0 0 0 0 0 0 4.1227 0.0981 -1.3128 N 0 3 0 0 0 0 0 0 0 4.7679 -0.5874 -1.9270 N 0 5 0 0 0 0 0 0 0 2.0444 0.8904 -0.9828 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.3184 -0.4407 -0.6698 C 0 0 0 0 0 0 0 0 0 1.3576 1.8735 -0.0008 C 0 0 0 0 0 0 0 0 0 1.4593 3.3100 -0.5175 C 0 0 0 0 0 0 0 0 0 -1.9866 -1.4230 -0.1887 C 0 0 0 0 0 0 0 0 0 -1.3489 -0.0787 -2.0174 C 0 0 0 0 0 0 0 0 0 -3.0391 -1.8921 -0.8923 C 0 0 0 0 0 0 0 0 0 -3.2446 -1.4303 -2.2147 C 0 0 0 0 0 0 0 0 0 -3.9823 -2.8944 -0.2784 C 0 0 0 0 0 0 0 0 0 1.8760 1.1914 -2.0168 H 0 0 0 0 0 0 0 0 0 -0.0379 -0.3809 1.0240 H 0 0 0 0 0 0 0 0 0 1.1139 -0.9891 -1.5893 H 0 0 0 0 0 0 0 0 0 1.9124 -1.0477 0.0135 H 0 0 0 0 0 0 0 0 0 1.7950 1.7905 0.9941 H 0 0 0 0 0 0 0 0 0 0.9622 3.3843 -1.4847 H 0 0 0 0 0 0 0 0 0 2.5088 3.5835 -0.6265 H 0 0 0 0 0 0 0 0 0 -1.8137 -1.7641 0.8213 H 0 0 0 0 0 0 0 0 0 -2.5265 -0.2058 -3.6453 H 0 0 0 0 0 0 0 0 0 0.9164 5.0880 0.0481 H 0 0 0 0 0 0 0 0 0 -4.7916 -2.3687 0.2284 H 0 0 0 0 0 0 0 0 0 -4.3962 -3.5305 -1.0608 H 0 0 0 0 0 0 0 0 0 -3.4414 -3.5088 0.4413 H 0 0 0 0 0 0 0 0 0 1 11 1 0 2 0 0 1 13 1 0 2 0 0 2 14 1 0 2 0 0 2 29 1 0 2 0 0 3 16 2 0 2 0 0 4 18 2 0 2 0 0 11 5 1 0 2 0 0 5 15 1 0 2 0 0 5 16 1 0 2 0 0 6 8 2 0 2 0 0 10 6 1 0 2 0 0 7 16 1 0 2 0 0 7 18 1 0 2 0 0 7 28 1 0 2 0 0 8 9 2 0 2 0 0 10 12 1 0 2 0 0 10 13 1 0 2 0 0 10 20 1 0 2 0 0 11 12 1 0 2 0 0 11 21 1 0 2 0 0 12 22 1 0 2 0 0 12 23 1 0 2 0 0 13 14 1 0 2 0 0 13 24 1 0 2 0 0 14 25 1 0 2 0 0 14 26 1 0 2 0 0 15 17 2 0 2 0 0 15 27 1 0 2 0 0 17 18 1 0 2 0 0 17 19 1 0 2 0 0 19 30 1 0 2 0 0 19 31 1 0 2 0 0 19 32 1 0 2 0 0 M END > ZIDOVUDINE > 620 $$$$ edesign 50 53 0 0 0 0 0 0 0 0999 V2000 -9.6101 0.3080 -1.1444 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 -0.3934 -2.1803 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0253 1.4282 -1.7399 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1695 -0.4217 -2.1865 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4868 -4.7365 -0.7309 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2672 -1.9338 -1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2657 -0.4531 -0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9390 -2.6239 -1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4158 -2.6168 -1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4549 0.2687 -2.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1615 -1.8477 -2.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7006 -1.8858 -1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3744 -4.0858 -1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5326 -1.9422 -2.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1429 -2.7371 -3.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2183 -4.2236 -3.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1975 -4.7791 -2.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0514 -1.1674 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 0.2471 -2.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7403 -1.2633 -2.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0851 -6.1758 -2.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2593 -0.4949 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0974 -0.5431 -1.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1589 -6.8062 -1.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3554 -6.0416 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 0.3271 -2.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5870 -0.6255 -2.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2890 -0.0778 -0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8084 -0.2830 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3716 -2.6340 -0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 -3.6461 -1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2786 1.3010 -1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0047 0.2500 -2.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6371 -1.9879 -3.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1337 -2.2087 -2.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8058 -2.4713 -4.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1217 -2.4755 -3.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2115 -4.4642 -2.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0931 -4.7208 -4.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3905 -1.1359 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3989 -1.2954 -3.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7223 -6.7578 -3.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5490 0.0670 0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0630 -7.8819 -1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6195 -6.5193 -0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4620 1.1459 -2.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 0.7279 -0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5243 -0.0846 -2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5371 -1.4442 -1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5366 -1.0262 -3.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 19 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 5 13 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 40 1 0 0 0 0 20 23 2 0 0 0 0 20 41 1 0 0 0 0 21 24 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > LORATADINE > 621 $$$$ edesign 44 46 0 0 0 0 0 0 0 0999 V2000 -0.3728 1.0974 -0.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0996 -5.0796 0.7158 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 -0.6781 1.1054 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3601 -6.2868 -1.1134 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1888 -4.2772 -1.5581 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1411 3.5240 -1.9565 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0312 3.4907 -1.5052 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8466 -2.9447 -0.9854 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7007 -2.2706 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5890 -0.9063 -0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6344 -2.9814 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7331 -0.1543 -1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4286 -0.2250 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6377 -0.9522 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5351 -2.3160 0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9448 -2.2043 -1.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9876 -4.2859 -0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6171 -0.2319 -3.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7906 -4.4263 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0133 -5.0356 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8853 -0.2213 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8494 -1.6186 -0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8634 0.3846 -3.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 1.6321 -0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 1.1137 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2514 -4.9456 -1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9513 2.9418 -1.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6772 -0.5983 -1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6991 0.8888 -1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3543 -2.8539 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5380 -1.3967 -2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5242 -2.8784 -2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7331 0.3164 -3.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5306 -1.2748 -3.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1658 -6.0934 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4510 -2.4140 -0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2360 -1.1567 0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5057 -0.8676 -0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9499 1.4274 -3.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7808 0.3293 -4.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7474 -0.1638 -3.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9095 1.6508 -0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1848 -6.7173 -1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0651 4.3791 -2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 24 1 0 0 0 0 2 19 2 0 0 0 0 3 21 2 0 0 0 0 4 26 1 0 0 0 0 4 43 1 0 0 0 0 5 26 2 0 0 0 0 6 27 1 0 0 0 0 6 44 1 0 0 0 0 7 27 2 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 30 1 0 0 0 0 16 22 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 20 2 0 0 0 0 17 26 1 0 0 0 0 18 23 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 20 35 1 0 0 0 0 21 25 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 42 1 0 0 0 0 M END > NEDOCROMIL > 622 $$$$ edesign 31 32 0 0 0 0 0 0 0 0999 V2000 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1971 -0.1638 2.0941 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4087 -0.1689 0.0409 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 7.6436 0.0237 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 3.3206 0.0066 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8633 3.8285 -0.0140 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7356 5.3970 0.0227 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4001 6.1112 -0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0984 4.5450 -0.0314 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3449 1.8564 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 4.0884 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0888 5.4103 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3205 4.1627 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0228 -0.5218 1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 -0.5271 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1059 6.4663 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7630 4.8466 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8920 -0.3525 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8549 1.4715 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8379 1.4811 -0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 -0.0786 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1271 -1.6067 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1893 -1.6123 -0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3083 -0.0878 -1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 3.8534 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1759 2.9103 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1431 -0.5080 2.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1714 -0.5166 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3864 3.6187 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7566 5.2575 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 2 28 1 0 0 0 0 3 16 1 0 0 0 0 3 29 1 0 0 0 0 4 17 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 6 27 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 8 17 1 0 0 0 0 8 18 2 0 0 0 0 9 18 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 13 17 1 0 0 0 0 14 26 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 M END > GANCICLOVIR > 623 $$$$ edesign 47 49 0 0 0 0 0 0 0 0999 V2000 -2.9552 -1.5922 -2.1203 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3552 -2.2186 2.5947 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7553 -2.7617 -1.5599 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8044 -2.6972 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4126 -2.0635 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6949 -4.1991 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6134 -2.2595 1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3773 -4.5959 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9427 -3.4021 1.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 -2.4659 1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5093 -2.3101 -1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6812 -1.8322 1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0791 -5.1362 -0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0296 -1.0183 1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4320 -5.9512 1.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6979 -3.2781 3.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1370 -6.4782 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7778 -0.9028 2.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8132 -6.8822 0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1102 -2.0319 3.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6783 -1.5807 2.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1783 -1.3980 4.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6589 -2.4647 1.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8277 -2.4105 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5059 -0.9783 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2955 -2.1188 2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6173 -3.5511 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5879 -0.7470 1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2661 -2.1793 0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5514 -4.8228 -1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7714 -0.1354 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9581 -6.2708 2.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9597 -4.1572 3.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6541 -7.2112 -1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1028 0.0703 3.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8384 -1.7907 3.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8564 -7.9305 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6945 -1.9377 4.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2090 -2.5125 -2.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1984 -3.3358 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 -0.6078 2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2513 -2.3710 4.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1600 -0.9247 3.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 -0.7683 4.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3027 -2.5948 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6407 -1.9913 1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4376 2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 1 0 0 0 0 2 21 1 0 0 0 0 2 36 1 0 0 0 0 3 11 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 9 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 17 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 15 32 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 M END > INDECAINIDE > DISCONTINUED > 624 $$$$ edesign 32 33 0 0 0 0 0 0 0 0999 V2000 0.0023 1.3532 0.0045 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0951 -0.6680 3.6522 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 -10.1303 -1.3395 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 1.2304 2.5015 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4630 -10.3425 1.2221 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2549 -8.4252 2.3237 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0688 -4.1756 -0.0365 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 -4.8057 -1.1620 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0519 -2.7828 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0503 -0.7110 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0668 -2.1069 1.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0264 -2.0713 -1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0189 -0.0030 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1735 -6.1335 -1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0096 -0.6928 -1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1948 -6.8513 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 -8.2318 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2708 -6.8072 -2.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 -8.9145 -1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3920 -8.1534 -2.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0654 0.0154 2.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3428 -9.0003 1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0904 -2.6587 2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0191 -2.6024 -2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 -0.1481 -2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0909 -4.6717 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1159 -6.3294 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2476 -6.2379 -3.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4648 -8.6481 -3.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9244 1.6441 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 -0.1915 4.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4793 -10.8478 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 30 1 0 0 0 0 2 21 1 0 0 0 0 2 31 1 0 0 0 0 3 19 2 0 0 0 0 4 21 2 0 0 0 0 5 22 1 0 0 0 0 5 32 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 8 14 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 10 21 1 0 0 0 0 11 23 1 0 0 0 0 12 15 2 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 20 29 1 0 0 0 0 M END > OLSALAZINE > 625 $$$$ edesign 46 49 0 0 0 0 0 0 0 0 0 -1.8249 -2.7335 1.5891 F 0 0 0 0 0 0 0 0 0 -0.1428 1.3460 -0.1537 O 0 0 0 0 0 0 0 0 0 2.0082 -4.0792 -1.4310 O 0 0 0 0 0 0 0 0 0 3.9966 -4.0804 -3.1067 O 0 0 0 0 0 0 0 0 0 4.6614 -2.0725 -3.7855 O 0 0 0 0 0 0 0 0 0 -1.9397 0.0176 1.4300 N 0 0 0 0 0 0 0 0 0 1.8420 -0.0535 -1.5583 N 0 0 0 0 0 0 0 0 0 -4.1785 -0.2163 3.2603 N 0 0 0 0 0 0 0 0 0 -3.2457 -0.5079 1.0135 C 0 0 0 0 0 0 0 0 0 -1.7673 -0.3405 2.8433 C 0 0 0 0 0 0 0 0 0 1.8094 1.4187 -1.5701 C 0 0 0 0 0 0 0 0 0 -0.9744 -0.6942 0.7151 C 0 0 0 0 0 0 0 0 0 0.9077 -0.7189 -0.7820 C 0 0 0 0 0 0 0 0 0 -0.0623 -0.0074 -0.0816 C 0 0 0 0 0 0 0 0 0 -4.3509 0.1418 1.8470 C 0 0 0 0 0 0 0 0 0 -2.8725 0.3091 3.6768 C 0 0 0 0 0 0 0 0 0 1.1739 1.8807 -0.2537 C 0 0 0 0 0 0 0 0 0 0.9327 -2.1224 -0.6971 C 0 0 0 0 0 0 0 0 0 -0.9341 -2.0848 0.8075 C 0 0 0 0 0 0 0 0 0 2.7630 -0.6970 -2.2877 C 0 0 0 0 0 0 0 0 0 0.0099 -2.7992 0.1049 C 0 0 0 0 0 0 0 0 0 3.2331 1.9682 -1.6796 C 0 0 0 0 0 0 0 0 0 1.9436 -2.8626 -1.4709 C 0 0 0 0 0 0 0 0 0 -5.1941 0.5326 4.0124 C 0 0 0 0 0 0 0 0 0 2.8729 -2.0719 -2.2941 C 0 0 0 0 0 0 0 0 0 3.8995 -2.7358 -3.1091 C 0 0 0 0 0 0 0 0 0 -3.4073 -0.2839 -0.0410 H 0 0 0 0 0 0 0 0 0 -3.2665 -1.5875 1.1618 H 0 0 0 0 0 0 0 0 0 -1.8199 -1.4238 2.9521 H 0 0 0 0 0 0 0 0 0 -0.7961 0.0117 3.1909 H 0 0 0 0 0 0 0 0 0 1.2117 1.7684 -2.4119 H 0 0 0 0 0 0 0 0 0 -5.3221 -0.2104 1.4994 H 0 0 0 0 0 0 0 0 0 -4.2982 1.2250 1.7381 H 0 0 0 0 0 0 0 0 0 -2.8517 1.3888 3.5285 H 0 0 0 0 0 0 0 0 0 -2.7108 0.0852 4.7312 H 0 0 0 0 0 0 0 0 0 1.1268 2.9695 -0.2348 H 0 0 0 0 0 0 0 0 0 1.7748 1.5273 0.5842 H 0 0 0 0 0 0 0 0 0 3.4444 -0.1179 -2.8933 H 0 0 0 0 0 0 0 0 0 0.0374 -3.8767 0.1735 H 0 0 0 0 0 0 0 0 0 3.6907 1.6106 -2.6021 H 0 0 0 0 0 0 0 0 0 3.2024 3.0578 -1.6879 H 0 0 0 0 0 0 0 0 0 3.8206 1.6278 -0.8269 H 0 0 0 0 0 0 0 0 0 -6.1869 0.2529 3.6598 H 0 0 0 0 0 0 0 0 0 -5.1062 0.2990 5.0734 H 0 0 0 0 0 0 0 0 0 -5.0429 1.6015 3.8619 H 0 0 0 0 0 0 0 0 0 4.6723 -4.5173 -3.6431 H 0 0 0 0 0 0 0 0 0 1 19 1 0 2 0 0 2 14 1 0 2 0 0 2 17 1 0 2 0 0 3 23 2 0 2 0 0 4 26 1 0 2 0 0 4 46 1 0 2 0 0 5 26 2 0 2 0 0 6 9 1 0 2 0 0 6 10 1 0 2 0 0 6 12 1 0 2 0 0 7 11 1 0 2 0 0 7 13 1 0 2 0 0 7 20 1 0 2 0 0 8 15 1 0 2 0 0 8 16 1 0 2 0 0 8 24 1 0 2 0 0 9 15 1 0 2 0 0 9 27 1 0 2 0 0 9 28 1 0 2 0 0 10 16 1 0 2 0 0 10 29 1 0 2 0 0 10 30 1 0 2 0 0 11 17 1 0 2 0 0 11 22 1 0 2 0 0 11 31 1 0 2 0 0 12 14 1 0 2 0 0 12 19 2 0 2 0 0 13 14 2 0 2 0 0 13 18 1 0 2 0 0 15 32 1 0 2 0 0 15 33 1 0 2 0 0 16 34 1 0 2 0 0 16 35 1 0 2 0 0 17 36 1 0 2 0 0 17 37 1 0 2 0 0 18 21 2 0 2 0 0 18 23 1 0 2 0 0 19 21 1 0 2 0 0 20 25 2 0 2 0 0 20 38 1 0 2 0 0 21 39 1 0 2 0 0 22 40 1 0 2 0 0 22 41 1 0 2 0 0 22 42 1 0 2 0 0 23 25 1 0 2 0 0 24 43 1 0 2 0 0 24 44 1 0 2 0 0 24 45 1 0 2 0 0 25 26 1 0 2 0 0 M END > OFLOXACIN > 626 $$$$ edesign 55 58 0 0 0 0 0 0 0 0999 V2000 -0.2514 1.3676 -1.3084 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4711 -3.9980 6.3223 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8824 0.1498 1.5043 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 -6.5312 -2.0644 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5660 -5.0031 -1.7688 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5348 -2.9749 3.8507 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1731 0.1293 0.0896 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5337 -4.2823 -1.7186 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0095 -1.7519 3.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3499 -3.1441 5.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -2.7059 4.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 -1.6461 1.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7973 -4.3032 5.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 -3.8759 5.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8663 -0.3915 1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -0.7332 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 1.5072 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3036 -0.2974 -1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1965 2.1925 -0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8338 -2.0588 -0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3602 2.1999 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4078 -1.1954 -2.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1202 -2.9472 -1.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3024 3.5676 -0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 -2.5106 -2.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 3.5645 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4262 4.2476 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 -5.2631 -1.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0303 -7.5878 -2.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7418 -8.9214 -2.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7253 -0.8837 3.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0948 -1.7879 3.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -3.3592 4.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3193 -2.2279 5.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 -1.7929 4.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5133 -2.5844 3.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6635 -2.5142 1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2941 -1.6101 1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 -4.4612 6.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7822 -5.2089 5.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7262 -4.7969 4.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3709 -3.6989 5.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7083 -2.3980 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1660 1.6686 0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2825 -0.8598 -2.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 4.1056 -1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5615 -3.2004 -2.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3341 4.0972 0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 5.3142 -0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4787 -4.5004 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5658 -7.6508 -1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 -7.3680 -3.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3378 -8.8585 -3.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3929 -9.1412 -1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -9.7147 -2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 2 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 28 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 23 1 0 0 0 0 8 28 1 0 0 0 0 8 50 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 19 24 2 0 0 0 0 20 23 2 0 0 0 0 20 43 1 0 0 0 0 21 26 1 0 0 0 0 21 44 1 0 0 0 0 22 25 2 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > MORICIZINE > DISCONTINUED > 627 $$$$ edesign 42 45 0 0 0 0 0 0 0 0999 V2000 -6.9928 -0.3465 -0.4123 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 1.4675 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 -0.6279 -0.0865 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 1.4015 -0.0859 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4916 4.3305 0.1062 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6890 1.1894 -1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 0.9850 1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0614 -0.2965 -1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9682 -0.4882 1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1841 2.1485 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0891 3.5526 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -2.0531 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1741 4.5371 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6630 1.8424 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2365 3.9987 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1680 3.1471 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8473 5.8990 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5349 0.7775 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4896 5.3347 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5382 6.2706 0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5465 3.3590 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9051 0.9980 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4074 2.2829 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0393 1.4209 -2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5933 1.7955 -1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 1.5685 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1257 1.0814 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6481 -0.5070 -2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -0.8983 -1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0651 -1.0783 0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -0.8441 1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 -2.2240 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7817 -2.3489 0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2765 -2.6441 -0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1940 0.4432 -0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0516 3.2906 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6276 6.6451 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1494 -0.2292 -0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5129 5.6731 0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9412 4.3621 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2932 7.3181 0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4744 2.4471 -0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 35 1 0 0 0 0 5 13 2 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 36 1 0 0 0 0 16 21 1 0 0 0 0 17 20 2 0 0 0 0 17 37 1 0 0 0 0 18 22 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 23 42 1 0 0 0 0 M END > CLOZAPINE > 628 $$$$ edesign 29 29 0 0 0 0 0 0 0 0999 V2000 -0.2506 5.8272 -2.9600 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0527 2.1091 4.9869 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0198 1.6064 0.0109 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3683 2.1199 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8336 2.1562 -1.3574 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8102 2.1505 1.3935 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1382 1.5767 -2.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1572 0.0519 -2.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6552 -0.4024 -1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6204 3.6083 -1.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0558 1.6323 2.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5123 4.0449 -2.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1267 2.7451 3.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6399 1.8859 -3.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8940 1.9266 -2.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1865 -0.2907 -2.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2732 -0.3760 -3.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6467 0.0485 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7527 -1.4879 -1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4601 4.1195 -0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3005 3.8634 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7092 3.1543 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 0.8041 2.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9212 1.2832 2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4332 3.7899 -3.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3274 3.5337 -3.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8502 3.0942 3.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6739 3.5733 3.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 10 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > IFOSFAMIDE > 629 $$$$ edesign 13 12 0 0 0 0 0 0 0 0999 -0.0186 1.5178 0.0104 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7419 1.9550 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6461 1.8311 -1.2255 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6223 1.8178 1.2613 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6497 3.9152 -0.0118 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8892 3.4779 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9197 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0 0 0 0 0 0 0 0 0 1.1412 -1.0087 -2.5662 C 0 0 0 0 0 0 0 0 0 0.6878 -2.1785 -1.7317 C 0 0 0 0 0 0 0 0 0 -1.0213 0.7656 3.2997 C 0 0 0 0 0 0 0 0 0 -0.8196 -2.9741 1.4320 C 0 0 0 0 0 0 0 0 0 -0.3781 -3.1648 0.2007 C 0 0 0 0 0 0 0 0 0 -2.5275 -1.2892 2.0031 C 0 0 0 0 0 0 0 0 0 -1.8286 1.9983 3.7117 C 0 0 0 0 0 0 0 0 0 2.4592 -1.3499 -3.2644 C 0 0 0 0 0 0 0 0 0 -2.1850 1.9046 5.1984 C 0 0 0 0 0 0 0 0 0 0.2032 2.8895 -0.5441 C 0 0 0 0 0 0 0 0 0 -3.0697 3.0933 5.5852 C 0 0 0 0 0 0 0 0 0 0.2295 4.0604 0.4042 C 0 0 0 0 0 0 0 0 0 -4.3627 3.0457 4.7624 C 0 0 0 0 0 0 0 0 0 -3.9933 2.9654 3.2969 C 0 0 0 0 0 0 0 0 0 1.1107 5.1678 -0.1772 C 0 0 0 0 0 0 0 0 0 -1.1925 4.5901 0.6001 C 0 0 0 0 0 0 0 0 0 0.7970 3.6121 1.7525 C 0 0 0 0 0 0 0 0 0 1.1374 6.3566 0.7855 C 0 0 0 0 0 0 0 0 0 -1.6242 -0.6624 -0.3173 H 0 0 0 0 0 0 0 0 0 0.8110 -0.6636 1.4896 H 0 0 0 0 0 0 0 0 0 -0.7086 0.7931 -1.7400 H 0 0 0 0 0 0 0 0 0 -0.7095 -1.6527 3.0875 H 0 0 0 0 0 0 0 0 0 0.0960 1.5634 1.6395 H 0 0 0 0 0 0 0 0 0 -1.5936 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0 0 0 0 0 0 -1.2691 5.0737 1.5739 H 0 0 0 0 0 0 0 0 0 -1.4223 5.3122 -0.1834 H 0 0 0 0 0 0 0 0 0 1.8100 3.2347 1.6129 H 0 0 0 0 0 0 0 0 0 0.8160 4.4590 2.4384 H 0 0 0 0 0 0 0 0 0 0.1692 2.8231 2.1667 H 0 0 0 0 0 0 0 0 0 -2.9673 5.0337 5.5720 H 0 0 0 0 0 0 0 0 0 1.7651 7.1456 0.3713 H 0 0 0 0 0 0 0 0 0 0.1243 6.7340 0.9251 H 0 0 0 0 0 0 0 0 0 1.5417 6.0373 1.7461 H 0 0 0 0 0 0 0 0 0 8 1 1 0 2 0 0 1 22 1 0 2 0 0 2 19 1 0 2 0 0 2 26 1 0 2 0 0 23 3 1 0 2 0 0 3 65 1 0 2 0 0 4 22 2 0 2 0 0 5 26 2 0 2 0 0 6 7 1 0 2 0 0 6 8 1 0 2 0 0 6 10 1 0 2 0 0 6 31 1 0 2 0 0 7 9 1 0 2 0 0 7 11 1 0 2 0 0 7 32 1 0 2 0 0 8 12 1 0 2 0 0 8 33 1 0 2 0 0 9 16 1 0 2 0 0 9 18 1 0 2 0 0 9 34 1 0 2 0 0 10 14 2 0 2 0 0 10 17 1 0 2 0 0 11 15 1 0 2 0 0 11 35 1 0 2 0 0 11 36 1 0 2 0 0 12 13 1 0 2 0 0 12 37 1 0 2 0 0 12 38 1 0 2 0 0 13 14 1 0 2 0 0 13 20 1 0 2 0 0 13 39 1 0 2 0 0 14 40 1 0 2 0 0 19 15 1 0 2 0 0 15 41 1 0 2 0 0 15 42 1 0 2 0 0 16 17 2 0 2 0 0 16 43 1 0 2 0 0 17 44 1 0 2 0 0 18 45 1 0 2 0 0 18 46 1 0 2 0 0 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0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3937 4.8733 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8795 2.5331 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6520 4.1480 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7350 5.1693 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2207 2.8295 0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 1.4095 -3.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1482 3.1395 -3.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9381 3.5684 -4.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 1.8398 -3.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8948 2.5468 -0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0193 3.2300 0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0701 6.1950 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9335 2.0357 0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3110 5.3692 0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6508 3.7345 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 20 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 21 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 13 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 M END > APRACLONIDINE > 632 $$$$ edesign 53 54 0 0 0 0 0 0 0 0 0 -4.3873 -3.4645 -3.2942 Cl 0 0 0 0 0 0 0 0 0 -0.1738 1.5863 -0.0148 O 0 0 0 0 0 0 0 0 0 -0.1136 -2.1526 -2.2825 O 0 0 0 0 0 0 0 0 0 -6.0847 -2.0697 -0.9955 O 0 0 0 0 0 0 0 0 0 -1.3011 -0.5124 -3.2008 O 0 0 0 0 0 0 0 0 0 -6.1994 -0.9519 0.9232 O 0 0 0 0 0 0 0 0 0 -2.2043 -0.3074 1.1059 N 0 0 0 0 0 0 0 0 0 0.5845 4.0546 1.2961 N 0 0 0 0 0 0 0 0 0 -3.2768 -1.7498 -1.0805 C 0 0 0 0 0 0 0 0 0 -1.9131 -1.1195 -1.0893 C 0 0 0 0 0 0 0 0 0 -4.1109 -1.1979 0.0405 C 0 0 0 0 0 0 0 0 0 -1.4451 -0.4466 -0.0239 C 0 0 0 0 0 0 0 0 0 -3.5549 -0.5215 1.0605 C 0 0 0 0 0 0 0 0 0 -3.1336 -3.2397 -0.9048 C 0 0 0 0 0 0 0 0 0 -0.0676 0.1625 -0.0745 C 0 0 0 0 0 0 0 0 0 -1.1041 -1.2369 -2.2432 C 0 0 0 0 0 0 0 0 0 -4.4299 0.0072 2.1678 C 0 0 0 0 0 0 0 0 0 -5.5114 -1.3934 0.0219 C 0 0 0 0 0 0 0 0 0 -3.6163 -4.1005 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C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 1.7258 -1.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7771 1.4608 -3.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7313 2.7279 3.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2344 2.7278 -3.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4034 1.5388 3.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.1595 1.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8731 1.0787 -5.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4849 0.5735 2.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 3.5940 -4.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4195 1.9504 -6.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8704 3.2059 -5.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0329 1.3100 5.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4327 3.4427 5.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1123 2.6752 -8.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2725 1.4859 -0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6803 3.1007 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0900 -0.0362 -2.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3747 4.0476 2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8516 4.9919 2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5268 4.3556 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5227 0.1060 -5.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0037 -0.3516 3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1367 4.5695 -4.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2948 3.8786 -6.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 0.8372 5.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9023 0.6618 5.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3432 2.2655 5.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3081 4.2034 6.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5782 3.4673 4.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4986 2.4599 5.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0982 2.8782 -7.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4837 3.5593 -7.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2101 2.4234 -9.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 2 23 1 0 0 0 0 4 20 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 27 1 0 0 0 0 6 11 2 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 22 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 20 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > OMEPRAZOLE > 635 $$$$ edesign 36 36 0 0 0 0 0 0 0 0999 -0.0167 1.3830 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7670 3.2274 -2.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1698 2.0897 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1237 2.9809 -1.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3319 2.1186 0.0199 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2875 2.8572 -3.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8452 2.2657 -1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 -0.6810 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3804 1.4126 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3992 0.0260 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0572 1.5581 0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5750 4.1043 -3.9288 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1662 -0.6999 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1488 3.4137 0.5955 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0822 3.9631 -2.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5486 2.1085 -0.0219 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8210 -2.0866 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6034 1.1445 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1552 3.1696 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5073 3.2770 -0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9849 1.2779 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1199 2.8262 -2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2269 -1.7609 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 -0.5013 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7875 3.1743 -4.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4523 4.5997 -3.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5016 3.8753 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8075 3.4026 -1.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9425 4.9509 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2436 -2.3103 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2258 -2.3198 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7305 -2.6874 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5160 0.5246 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5649 1.6581 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5341 0.5156 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 2 5 1 0 0 0 0 2 7 2 0 0 0 0 2 16 1 0 0 0 0 3 9 2 0 0 0 0 3 14 1 0 0 0 0 4 10 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 12 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 25 1 0 0 0 0 13 16 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > MIDODRINE > 636 $$$$ edesign 50 50 0 0 0 0 0 0 0 0999 V2000 3.1873 0.4175 3.2805 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9269 -10.7895 -5.5441 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3541 -9.0033 -4.3471 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1618 -2.4130 2.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -3.3916 2.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5134 -1.1448 2.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 -3.0734 2.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8463 -0.8348 2.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8316 -1.8023 2.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2829 -2.7459 1.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -4.7459 1.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4513 -0.0906 2.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5607 -4.1211 2.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 -5.3311 0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0831 -6.6292 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6064 0.4255 3.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9762 -7.3691 0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7423 -7.2177 -0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3390 -8.4793 -1.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 -9.1089 -2.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 -10.3701 -2.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5173 -11.0943 -2.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2851 -10.9415 -3.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2068 -10.1912 -4.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8656 -1.5560 2.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 -3.1107 2.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8041 -1.8516 1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3406 -3.5161 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9879 -5.2762 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0805 -0.1177 3.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8761 0.8917 2.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3709 -0.2833 2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9330 -4.0927 1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3806 -3.9225 2.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1418 -5.1058 2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2299 -4.8009 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8874 -0.3103 4.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0855 0.1770 2.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9287 1.4159 3.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0160 -7.0806 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1208 -8.4425 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9912 -7.1193 1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5748 -6.7124 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4629 -8.9527 -0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9303 -8.6355 -2.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3491 -12.0510 -2.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7706 -11.2656 -1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6121 -10.4900 -2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0806 -11.9690 -4.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4902 -10.1073 -5.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 24 1 0 0 0 0 2 50 1 0 0 0 0 3 24 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 14 2 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 M END > ACITRETIN > 637 $$$$ edesign 39 41 0 0 0 0 0 0 0 0999 -0.0973 1.5807 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 0.3128 0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5421 -0.3935 0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 3.2817 1.5817 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8825 4.1174 3.5694 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3561 4.9113 -4.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 3.0433 2.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1776 2.3398 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9581 2.0377 -0.6347 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7823 -1.5791 1.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5714 -0.1892 1.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4609 4.5667 -3.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0729 5.9661 -5.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4611 5.0692 2.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 4.5657 1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2836 5.2761 -3.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 -2.0674 2.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 3.1912 -1.3982 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8951 6.6758 -4.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7048 0.2183 -0.4533 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8311 4.0158 -4.3757 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3193 -1.3743 2.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 6.3302 -3.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 7.9995 -5.9519 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 -3.5587 3.0857 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7693 3.4180 -2.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5495 2.1171 3.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9687 1.6394 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4659 2.8884 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6948 -2.1263 1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4883 0.3496 2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7713 6.2352 -5.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1411 6.0641 2.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2288 5.0776 0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4150 5.0067 -2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 -1.7633 3.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9192 6.8845 -3.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6496 3.6582 -1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9621 2.5201 -2.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 10 1 0 0 0 0 3 20 1 0 0 0 0 4 8 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 5 7 2 0 0 0 0 5 14 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 18 1 0 0 0 0 10 17 2 0 0 0 0 10 30 1 0 0 0 0 11 22 2 0 0 0 0 11 31 1 0 0 0 0 12 26 1 0 0 0 0 12 16 1 0 0 0 0 13 19 2 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 23 2 0 0 0 0 16 35 1 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 M END > OXICONAZOLE > 638 $$$$ edesign 44 45 0 0 0 0 0 0 0 0 0 -2.7710 3.0163 -0.1674 Cl 0 0 0 0 0 0 0 0 0 -3.3276 4.1705 -3.0142 Cl 0 0 0 0 0 0 0 0 0 -0.0162 1.3453 0.0094 O 0 0 0 0 0 0 0 0 0 -5.0248 1.0224 0.8585 O 0 0 0 0 0 0 0 0 0 1.0640 -0.5981 -0.0113 O 0 0 0 0 0 0 0 0 0 -5.8007 -1.0407 1.1516 O 0 0 0 0 0 0 0 0 0 -2.3343 -2.8026 0.0164 N 0 0 0 0 0 0 0 0 0 -2.5147 0.0219 0.0262 C 0 0 0 0 0 0 0 0 0 -1.2129 -0.7277 0.0097 C 0 0 0 0 0 0 0 0 0 -3.6457 -0.8846 0.4217 C 0 0 0 0 0 0 0 0 0 -2.7834 0.5800 -1.3477 C 0 0 0 0 0 0 0 0 0 -1.1779 -2.0715 0.0017 C 0 0 0 0 0 0 0 0 0 -3.5132 -2.2221 0.3972 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0.1512 -2.7813 -0.0231 C 0 0 0 0 0 0 0 0 0 -4.6776 -3.0926 0.7940 C 0 0 0 0 0 0 0 0 0 -4.8761 -0.3186 0.8285 C 0 0 0 0 0 0 0 0 0 -2.9148 1.9452 -1.5259 C 0 0 0 0 0 0 0 0 0 -2.8927 -0.2722 -2.4307 C 0 0 0 0 0 0 0 0 0 -3.1617 2.4572 -2.7888 C 0 0 0 0 0 0 0 0 0 -3.1387 0.2388 -3.6912 C 0 0 0 0 0 0 0 0 0 -3.2765 1.6027 -3.8702 C 0 0 0 0 0 0 0 0 0 1.3460 1.7769 -0.0013 C 0 0 0 0 0 0 0 0 0 -6.3577 1.2802 1.3046 C 0 0 0 0 0 0 0 0 0 1.3966 3.3060 0.0065 C 0 0 0 0 0 0 0 0 0 -2.4469 0.8433 0.7395 H 0 0 0 0 0 0 0 0 0 -2.3190 -3.7357 -0.2483 H 0 0 0 0 0 0 0 0 0 -0.0124 -3.8590 -0.0261 H 0 0 0 0 0 0 0 0 0 0.6995 -2.4946 -0.9205 H 0 0 0 0 0 0 0 0 0 0.7279 -2.5038 0.8592 H 0 0 0 0 0 0 0 0 0 -4.3909 -4.1412 0.7144 H 0 0 0 0 0 0 0 0 0 -4.9630 -2.8710 1.8223 H 0 0 0 0 0 0 0 0 0 -5.5209 -2.8953 0.1322 H 0 0 0 0 0 0 0 0 0 -2.7856 -1.3379 -2.2919 H 0 0 0 0 0 0 0 0 0 -3.2236 -0.4278 -4.5367 H 0 0 0 0 0 0 0 0 0 -3.4690 2.0013 -4.8553 H 0 0 0 0 0 0 0 0 0 1.8560 1.3920 0.8818 H 0 0 0 0 0 0 0 0 0 1.8390 1.4016 -0.8980 H 0 0 0 0 0 0 0 0 0 -6.5255 2.3565 1.3450 H 0 0 0 0 0 0 0 0 0 -7.0668 0.8277 0.6114 H 0 0 0 0 0 0 0 0 0 -6.4975 0.8532 2.2977 H 0 0 0 0 0 0 0 0 0 0.9035 3.6814 0.9032 H 0 0 0 0 0 0 0 0 0 2.4356 3.6353 -0.0017 H 0 0 0 0 0 0 0 0 0 0.8866 3.6909 -0.8766 H 0 0 0 0 0 0 0 0 0 1 18 1 0 2 0 0 2 20 1 0 2 0 0 3 14 1 0 2 0 0 3 23 1 0 2 0 0 4 17 1 0 2 0 0 4 24 1 0 2 0 0 5 14 2 0 2 0 0 6 17 2 0 2 0 0 7 12 1 0 2 0 0 7 13 1 0 2 0 0 7 27 1 0 2 0 0 8 9 1 0 2 0 0 8 10 1 0 2 0 0 8 11 1 0 2 0 0 8 26 1 0 2 0 0 9 12 2 0 2 0 0 9 14 1 0 2 0 0 10 13 2 0 2 0 0 10 17 1 0 2 0 0 11 18 2 0 2 0 0 11 19 1 0 2 0 0 12 15 1 0 2 0 0 13 16 1 0 2 0 0 15 28 1 0 2 0 0 15 29 1 0 2 0 0 15 30 1 0 2 0 0 16 31 1 0 2 0 0 16 32 1 0 2 0 0 16 33 1 0 2 0 0 18 20 1 0 2 0 0 19 21 2 0 2 0 0 19 34 1 0 2 0 0 20 22 2 0 2 0 0 21 22 1 0 2 0 0 21 35 1 0 2 0 0 22 36 1 0 2 0 0 23 25 1 0 2 0 0 23 37 1 0 2 0 0 23 38 1 0 2 0 0 24 39 1 0 2 0 0 24 40 1 0 2 0 0 24 41 1 0 2 0 0 25 42 1 0 2 0 0 25 43 1 0 2 0 0 25 44 1 0 2 0 0 M END > FELODIPINE > 639 $$$$ edesign 52 54 0 0 0 0 0 0 0 0999 -0.0184 1.5028 0.0103 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7059 1.9765 1.2189 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3954 2.0244 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 -0.6985 1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2438 -2.0805 1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 -2.7689 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1835 -2.0733 -1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2077 -0.6914 -1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1290 2.0570 1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4278 2.5302 1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9932 2.9704 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2599 2.9369 -1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9607 2.4650 -1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0637 -4.5047 -0.0228 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6909 3.4435 1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4987 4.0092 2.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9012 3.5925 2.2121 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9162 2.1255 2.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1084 1.5599 1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5887 4.0663 3.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0989 3.8881 3.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4072 2.4956 3.1622 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8241 2.3954 3.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2170 0.9440 2.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5074 0.6071 2.7533 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3705 0.0837 2.9618 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 1.8639 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3848 -0.1610 2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4184 -2.6229 2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3427 -2.6102 -2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3822 -0.1484 -2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6873 1.7131 2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0007 2.5563 2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0076 3.3407 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7014 3.2815 -2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3878 2.4388 -2.0976 H 0 0 0 0 0 0 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0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 52 1 0 0 0 0 M END > CETIRIZINE > 640 $$$$ edesign 37 39 0 0 0 0 0 0 0 0999 -0.0184 1.5021 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0380 -0.5205 0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 2.2590 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 -1.3250 0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0185 -1.7996 1.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3759 -0.5246 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5071 1.6442 -0.0028 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9458 -1.4683 2.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9624 -0.1942 2.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4389 0.1799 -0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9187 -0.6633 3.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0809 1.7272 1.3470 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3074 -2.8094 0.8072 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1468 -2.0577 3.8330 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2560 2.1319 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 3.6449 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7004 3.0543 1.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3420 3.5090 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1873 4.2687 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2271 -0.3612 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1204 -1.5827 -0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5462 -0.3066 1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -1.6007 0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1431 2.1929 -0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1582 0.4310 2.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4080 -0.2939 -0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1654 0.1183 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8639 -0.4009 4.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 1.7124 1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1586 1.5389 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 4.2392 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4763 3.1596 0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9419 3.8232 1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1427 3.1646 2.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3081 3.9915 0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2482 5.3470 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 16 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 21 1 0 0 0 0 3 5 1 0 0 0 0 3 10 2 0 0 0 0 4 8 1 0 0 0 0 4 17 2 0 0 0 0 5 6 2 0 0 0 0 5 22 1 0 0 0 0 6 14 1 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 25 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 18 1 0 0 0 0 13 30 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > SERTRALINE > 641 $$$$ edesign 51 54 0 0 0 0 0 0 0 0999 V2000 -0.0178 1.4638 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1132 -0.0702 1.2438 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8002 3.8544 -2.8487 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 4.2342 -3.5985 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 4.5241 -4.5385 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 1.9092 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6050 1.8851 -1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -0.5155 1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0933 1.3977 1.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8867 3.3884 -1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9466 3.4938 -2.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4890 3.8206 -2.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2140 4.0938 -2.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2783 3.7333 -4.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1768 4.4906 -4.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8817 4.3083 -4.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6715 -0.4708 2.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7604 -1.3334 2.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 3.4313 -1.2634 6.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2881 -3.0369 6.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5763 3.8735 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9811 -5.1427 5.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1045 -7.3274 1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2130 -7.1805 3.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 10 2 0 0 0 0 3 11 1 0 0 0 0 3 21 2 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 33 1 0 0 0 0 6 9 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 7 17 1 0 0 0 0 8 16 1 0 0 0 0 8 36 1 0 0 0 0 9 14 2 0 0 0 0 9 18 1 0 0 0 0 11 15 1 0 0 0 0 11 22 2 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 23 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 46 1 0 0 0 0 22 28 1 0 0 0 0 22 47 1 0 0 0 0 23 27 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 29 1 0 0 0 0 24 50 1 0 0 0 0 25 30 2 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > BENAZEPRIL > 643 $$$$ edesign 20 19 0 0 0 0 0 0 0 0999 -0.0161 1.3381 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0219 1.9564 0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 2.0738 0.0196 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8920 2.0964 1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 2.8068 2.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2272 2.8433 1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1461 0.3955 2.0200 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 3.4512 -0.4476 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8460 -0.4761 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0359 1.5677 -0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7503 3.8288 2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3024 2.8229 3.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0483 2.2747 2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9318 2.3372 0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6266 2.8594 2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0745 3.8654 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0213 -0.0367 1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0039 3.9328 -0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4702 3.8786 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 10 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 M END > PENICILLAMINE > 644 $$$$ edesign 38 38 0 0 0 0 0 0 0 0 0 -2.0270 0.8336 -1.2157 S 0 0 0 0 0 0 0 0 0 -1.1126 7.4290 -3.5044 O 0 0 0 0 0 0 0 0 0 -1.7058 -0.4102 -0.6082 O 0 0 0 0 0 0 0 0 0 -2.6685 1.8803 -0.5000 O 0 0 0 0 0 0 0 0 0 1.3715 8.4398 -4.4555 N 0 0 0 0 0 0 0 0 0 -0.5371 1.4756 -1.5479 N 0 0 0 0 0 0 0 0 0 -0.1295 6.5476 -4.0510 C 0 0 0 0 0 0 0 0 0 1.2658 7.1259 -3.8071 C 0 0 0 0 0 0 0 0 0 2.7272 8.9365 -4.1844 C 0 0 0 0 0 0 0 0 0 -0.2380 5.1997 -3.3858 C 0 0 0 0 0 0 0 0 0 0.0058 4.0496 -4.1139 C 0 0 0 0 0 0 0 0 0 -0.5750 5.1161 -2.0473 C 0 0 0 0 0 0 0 0 0 3.1341 9.9295 -5.2750 C 0 0 0 0 0 0 0 0 0 2.7517 9.6353 -2.8235 C 0 0 0 0 0 0 0 0 0 -0.4366 2.7249 -2.1644 C 0 0 0 0 0 0 0 0 0 -0.0927 2.8127 -3.5074 C 0 0 0 0 0 0 0 0 0 -0.6752 3.8825 -1.4346 C 0 0 0 0 0 0 0 0 0 -2.7549 0.6054 -2.8615 C 0 0 0 0 0 0 0 0 0 -0.2953 6.4383 -5.1227 H 0 0 0 0 0 0 0 0 0 2.0157 6.4536 -4.2241 H 0 0 0 0 0 0 0 0 0 1.4316 7.2353 -2.7354 H 0 0 0 0 0 0 0 0 0 3.4257 8.0998 -4.1758 H 0 0 0 0 0 0 0 0 0 1.3156 8.2778 -5.4498 H 0 0 0 0 0 0 0 0 0 0.2728 4.1186 -5.1581 H 0 0 0 0 0 0 0 0 0 -0.7603 6.0165 -1.4804 H 0 0 0 0 0 0 0 0 0 2.4356 10.7662 -5.2836 H 0 0 0 0 0 0 0 0 0 4.1400 10.2980 -5.0738 H 0 0 0 0 0 0 0 0 0 3.1167 9.4316 -6.2445 H 0 0 0 0 0 0 0 0 0 2.4617 8.9279 -2.0466 H 0 0 0 0 0 0 0 0 0 3.7575 10.0039 -2.6224 H 0 0 0 0 0 0 0 0 0 2.0531 10.4720 -2.8321 H 0 0 0 0 0 0 0 0 0 0.0971 1.9148 -4.0767 H 0 0 0 0 0 0 0 0 0 -0.9385 3.8179 -0.3892 H 0 0 0 0 0 0 0 0 0 -0.9304 7.4980 -2.5572 H 0 0 0 0 0 0 0 0 0 0.2658 0.9840 -1.3144 H 0 0 0 0 0 0 0 0 0 -3.6929 0.0576 -2.7712 H 0 0 0 0 0 0 0 0 0 -2.9450 1.5791 -3.3130 H 0 0 0 0 0 0 0 0 0 -2.0644 0.0424 -3.4894 H 0 0 0 0 0 0 0 0 0 1 3 2 0 2 0 0 1 4 2 0 2 0 0 1 6 1 0 2 0 0 1 18 1 0 2 0 0 7 2 1 0 2 0 0 2 34 1 0 2 0 0 5 8 1 0 2 0 0 5 9 1 0 2 0 0 5 23 1 0 2 0 0 6 15 1 0 2 0 0 6 35 1 0 2 0 0 7 8 1 0 2 0 0 7 10 1 0 2 0 0 7 19 1 0 2 0 0 8 20 1 0 2 0 0 8 21 1 0 2 0 0 9 13 1 0 2 0 0 9 14 1 0 2 0 0 9 22 1 0 2 0 0 10 11 2 0 2 0 0 10 12 1 0 2 0 0 11 16 1 0 2 0 0 11 24 1 0 2 0 0 12 17 2 0 2 0 0 12 25 1 0 2 0 0 13 26 1 0 2 0 0 13 27 1 0 2 0 0 13 28 1 0 2 0 0 14 29 1 0 2 0 0 14 30 1 0 2 0 0 14 31 1 0 2 0 0 15 16 2 0 2 0 0 15 17 1 0 2 0 0 16 32 1 0 2 0 0 17 33 1 0 2 0 0 18 36 1 0 2 0 0 18 37 1 0 2 0 0 18 38 1 0 2 0 0 M END > SOTALOL > 645 $$$$ edesign 38 38 0 0 0 0 0 0 0 0 0 -2.0270 0.8336 -1.2157 S 0 0 0 0 0 0 0 0 0 0.4894 7.4727 -3.1547 O 0 0 0 0 0 0 0 0 0 -1.7058 -0.4102 -0.6082 O 0 0 0 0 0 0 0 0 0 -2.6685 1.8803 -0.5000 O 0 0 0 0 0 0 0 0 0 -1.4153 8.3055 -5.1708 N 0 0 0 0 0 0 0 0 0 -0.5371 1.4756 -1.5479 N 0 0 0 0 0 0 0 0 0 -0.1295 6.5476 -4.0510 C 0 0 0 0 0 0 0 0 0 -1.5277 7.0498 -4.4168 C 0 0 0 0 0 0 0 0 0 -2.7849 8.7309 -5.4890 C 0 0 0 0 0 0 0 0 0 -0.2380 5.1997 -3.3858 C 0 0 0 0 0 0 0 0 0 0.0058 4.0496 -4.1139 C 0 0 0 0 0 0 0 0 0 -0.5750 5.1161 -2.0473 C 0 0 0 0 0 0 0 0 0 -2.8134 10.2469 -5.6938 C 0 0 0 0 0 0 0 0 0 -3.2508 8.0345 -6.7691 C 0 0 0 0 0 0 0 0 0 -0.4366 2.7249 -2.1644 C 0 0 0 0 0 0 0 0 0 -0.0927 2.8127 -3.5074 C 0 0 0 0 0 0 0 0 0 -0.6752 3.8825 -1.4346 C 0 0 0 0 0 0 0 0 0 -2.7549 0.6054 -2.8615 C 0 0 0 0 0 0 0 0 0 0.4729 6.4593 -4.9551 H 0 0 0 0 0 0 0 0 0 -2.1014 7.2229 -3.5063 H 0 0 0 0 0 0 0 0 0 -2.0336 6.3027 -5.0285 H 0 0 0 0 0 0 0 0 0 -3.4488 8.4627 -4.6672 H 0 0 0 0 0 0 0 0 0 -1.0385 8.9926 -4.5352 H 0 0 0 0 0 0 0 0 0 0.2728 4.1186 -5.1581 H 0 0 0 0 0 0 0 0 0 -0.7603 6.0165 -1.4804 H 0 0 0 0 0 0 0 0 0 -2.1495 10.5151 -6.5156 H 0 0 0 0 0 0 0 0 0 -3.8297 10.5625 -5.9299 H 0 0 0 0 0 0 0 0 0 -2.4815 10.7430 -4.7818 H 0 0 0 0 0 0 0 0 0 -3.2305 6.9545 -6.6233 H 0 0 0 0 0 0 0 0 0 -4.2670 8.3501 -7.0052 H 0 0 0 0 0 0 0 0 0 -2.5869 8.3027 -7.5910 H 0 0 0 0 0 0 0 0 0 0.0971 1.9148 -4.0767 H 0 0 0 0 0 0 0 0 0 -0.9385 3.8179 -0.3892 H 0 0 0 0 0 0 0 0 0 -0.0739 7.5214 -2.3703 H 0 0 0 0 0 0 0 0 0 0.2658 0.9840 -1.3144 H 0 0 0 0 0 0 0 0 0 -3.6929 0.0576 -2.7712 H 0 0 0 0 0 0 0 0 0 -2.9450 1.5791 -3.3130 H 0 0 0 0 0 0 0 0 0 -2.0644 0.0424 -3.4894 H 0 0 0 0 0 0 0 0 0 1 3 2 0 2 0 0 1 4 2 0 2 0 0 1 6 1 0 2 0 0 1 18 1 0 2 0 0 7 2 1 0 2 0 0 2 34 1 0 2 0 0 5 8 1 0 2 0 0 5 9 1 0 2 0 0 5 23 1 0 2 0 0 6 15 1 0 2 0 0 6 35 1 0 2 0 0 7 8 1 0 2 0 0 7 10 1 0 2 0 0 7 19 1 0 2 0 0 8 20 1 0 2 0 0 8 21 1 0 2 0 0 9 13 1 0 2 0 0 9 14 1 0 2 0 0 9 22 1 0 2 0 0 10 11 2 0 2 0 0 10 12 1 0 2 0 0 11 16 1 0 2 0 0 11 24 1 0 2 0 0 12 17 2 0 2 0 0 12 25 1 0 2 0 0 13 26 1 0 2 0 0 13 27 1 0 2 0 0 13 28 1 0 2 0 0 14 29 1 0 2 0 0 14 30 1 0 2 0 0 14 31 1 0 2 0 0 15 16 2 0 2 0 0 15 17 1 0 2 0 0 16 32 1 0 2 0 0 17 33 1 0 2 0 0 18 36 1 0 2 0 0 18 37 1 0 2 0 0 18 38 1 0 2 0 0 M END > SOTALOL > 646 $$$$ edesign 62 64 0 0 0 0 0 0 0 0999 0.6744 1.4826 1.5696 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6770 1.8868 2.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9354 0.6667 0.3722 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7212 1.8327 1.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5329 1.4869 -0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4823 2.7263 4.5079 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4013 0.3251 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3901 2.8116 3.5292 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4842 4.5757 6.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4023 2.2793 0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 2.1055 -0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9403 3.2018 5.7878 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8102 1.5063 2.1694 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7765 -0.7900 0.5724 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4024 5.0153 5.4334 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3501 2.2393 6.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2901 1.2598 -0.0741 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9484 5.3110 7.0711 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6954 0.8767 6.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0990 -0.0713 7.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2763 4.2484 3.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5109 2.5237 -1.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6488 2.8796 0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4724 6.6347 7.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3359 -0.1620 8.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -0.8544 7.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6911 7.2529 8.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3261 3.3004 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7508 3.1188 -1.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5994 -1.7240 8.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7062 -1.0316 9.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8397 -1.8102 9.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3445 -0.2484 0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2387 0.9618 2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7502 2.6408 2.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2668 2.2769 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5107 0.8374 -1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6891 1.7459 4.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4532 2.5201 4.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8529 3.2467 5.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4342 2.1260 6.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0244 2.6377 7.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2307 1.0406 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 0.9900 6.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0211 0.4783 5.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5207 4.2952 2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9895 4.9058 3.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2378 4.5677 2.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 2.3820 -2.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0921 3.0181 1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5255 6.5580 7.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3693 7.2647 6.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 0.4468 9.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8227 -0.7871 6.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6380 7.3296 8.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7942 6.6230 9.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0844 8.2466 8.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2952 3.7680 -0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2753 3.4416 -2.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4820 -2.3364 8.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1102 -1.1021 10.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1290 -2.4896 10.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 8 1 0 0 0 0 2 13 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 33 1 0 0 0 0 4 10 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 11 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 38 1 0 0 0 0 7 14 2 0 0 0 0 7 17 1 0 0 0 0 8 21 1 0 0 0 0 8 39 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 23 2 0 0 0 0 11 22 2 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 29 1 0 0 0 0 22 49 1 0 0 0 0 23 28 1 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 31 1 0 0 0 0 25 53 1 0 0 0 0 26 30 2 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 32 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > QUINAPRIL > 647 $$$$ edesign 66 67 0 0 0 0 0 0 0 0999 0.3671 1.4887 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4079 -0.0107 -0.2951 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9271 -0.6752 -0.5356 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7209 -2.9369 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5929 2.1928 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7003 2.1957 -0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9927 -1.8991 0.2429 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0484 -0.4728 1.0158 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5436 1.5233 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0934 0.2283 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6858 -7.9139 4.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8601 -6.4320 4.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0624 -2.0018 1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0026 1.5217 -0.9614 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4825 0.0557 1.0741 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3217 -2.8526 -1.2431 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3491 -8.5330 5.7582 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9491 -8.5446 4.0484 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9997 -5.9811 3.3752 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0791 -4.4594 3.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7890 -4.2072 0.6097 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1092 -2.4672 2.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0308 1.2128 -2.3563 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1232 -3.9962 2.1366 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0793 -0.3198 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 -6.5933 2.1762 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5603 -4.5127 0.8780 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3336 -0.6960 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6780 -5.2228 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3766 -3.9032 1.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6476 -6.5532 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0146 -0.9229 -1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7096 3.2494 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6392 3.2739 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 -0.0828 1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4193 2.0682 1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 -0.2755 -0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0319 0.4628 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5515 -5.8978 5.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9076 -6.2157 4.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 -2.3639 1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3098 -2.3975 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8363 2.1776 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 -0.1233 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2373 -9.4839 5.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9646 -6.2771 3.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7978 -3.9941 4.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0979 -4.1705 2.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7863 -4.6189 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0924 -2.1051 1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8618 -2.0715 3.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9716 2.0537 -2.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1186 -4.3615 2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 -6.3062 2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4506 -4.1664 0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3659 -0.3515 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2941 -1.7650 0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9471 -0.5068 -0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7012 -4.8489 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3097 -5.3725 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4258 -4.8220 2.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7432 -3.1797 2.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3793 -3.4915 1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0158 -6.4035 1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2809 -7.2768 0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6244 -6.9272 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 25 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 32 1 0 0 0 0 4 7 1 0 0 0 0 4 16 2 0 0 0 0 4 21 1 0 0 0 0 5 9 2 0 0 0 0 5 33 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 35 1 0 0 0 0 9 15 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 12 19 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 22 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 23 1 0 0 0 0 14 43 1 0 0 0 0 15 28 1 0 0 0 0 15 44 1 0 0 0 0 17 45 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 19 46 1 0 0 0 0 20 24 1 0 0 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0 0 27 57 1 0 2 0 0 28 30 1 0 2 0 0 28 58 1 0 2 0 0 29 59 1 0 2 0 0 29 60 1 0 2 0 0 29 61 1 0 2 0 0 30 62 1 0 2 0 0 M END > RAMIPRIL > 649 $$$$ edesign 45 47 0 0 0 0 0 0 0 0999 -0.0175 1.3865 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -0.0054 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1361 2.1612 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4822 -0.7380 1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 -0.6287 -1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2222 1.9277 -0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0595 0.1821 -2.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3546 0.8660 -1.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3146 2.0674 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5197 -2.0133 -1.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4614 -2.1208 1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 2.4232 -1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3914 3.5833 -2.7704 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 -2.7532 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0575 -3.0605 2.3500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1523 3.2373 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0072 3.2417 -1.3943 C 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 4.3942 -0.5989 -0.5589 H 0 0 0 0 0 0 0 0 0 5.5949 0.7150 -0.5633 H 0 0 0 0 0 0 0 0 0 7.3375 4.8233 1.1203 H 0 0 0 0 0 0 0 0 0 7.8116 3.3490 1.9979 H 0 0 0 0 0 0 0 0 0 7.7945 3.3586 0.2180 H 0 0 0 0 0 0 0 0 0 1 9 1 0 2 0 0 1 10 1 0 2 0 0 6 2 1 0 2 0 0 2 43 1 0 2 0 0 3 14 1 0 2 0 0 3 21 1 0 2 0 0 4 21 2 0 2 0 0 5 7 1 0 2 0 0 5 8 1 0 2 0 0 5 29 1 0 2 0 0 6 7 1 0 2 0 0 6 9 1 0 2 0 0 6 23 1 0 2 0 0 7 24 1 0 2 0 0 7 25 1 0 2 0 0 8 15 1 0 2 0 0 8 16 1 0 2 0 0 8 26 1 0 2 0 0 9 27 1 0 2 0 0 9 28 1 0 2 0 0 10 11 2 0 2 0 0 10 17 1 0 2 0 0 11 12 1 0 2 0 0 11 18 1 0 2 0 0 12 14 2 0 2 0 0 12 19 1 0 2 0 0 13 14 1 0 2 0 0 13 17 2 0 2 0 0 13 20 1 0 2 0 0 15 31 1 0 2 0 0 15 32 1 0 2 0 0 15 33 1 0 2 0 0 16 34 1 0 2 0 0 16 35 1 0 2 0 0 16 36 1 0 2 0 0 17 30 1 0 2 0 0 18 37 1 0 2 0 0 18 38 1 0 2 0 0 18 39 1 0 2 0 0 19 40 1 0 2 0 0 19 41 1 0 2 0 0 19 42 1 0 2 0 0 20 44 1 0 2 0 0 20 45 1 0 2 0 0 20 46 1 0 2 0 0 21 22 1 0 2 0 0 22 47 1 0 2 0 0 22 48 1 0 2 0 0 22 49 1 0 2 0 0 M END > 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0 0 0 0 0 0 0 0 0 0 -3.2517 -3.7412 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2256 -5.8221 -0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8016 -5.9897 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6237 -6.4432 -0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 13 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 19 1 0 0 0 0 15 29 1 0 0 0 0 16 20 2 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > ZOLPIDEM > 652 $$$$ edesign 85 87 0 0 0 0 0 0 0 0 0 -1.1816 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0 0 0 0.7304 -3.0872 -2.0136 H 0 0 0 0 0 0 0 0 0 1.1844 -0.2851 1.1863 H 0 0 0 0 0 0 0 0 0 2.6345 -1.0209 0.4623 H 0 0 0 0 0 0 0 0 0 1.6661 0.1436 -0.4728 H 0 0 0 0 0 0 0 0 0 -1.6873 -0.0070 7.6312 H 0 0 0 0 0 0 0 0 0 0.5055 3.5730 6.8798 H 0 0 0 0 0 0 0 0 0 -3.0235 -3.7466 -2.8903 H 0 0 0 0 0 0 0 0 0 -3.6987 -4.0223 -1.2666 H 0 0 0 0 0 0 0 0 0 -2.4007 0.8876 9.8115 H 0 0 0 0 0 0 0 0 0 -0.2075 4.4674 9.0603 H 0 0 0 0 0 0 0 0 0 -1.6645 3.1266 10.5241 H 0 0 0 0 0 0 0 0 0 -5.4026 -2.2682 -1.6773 H 0 0 0 0 0 0 0 0 0 -4.7274 -1.9925 -3.3010 H 0 0 0 0 0 0 0 0 0 -5.4953 -3.5497 -2.9091 H 0 0 0 0 0 0 0 0 0 1 5 1 0 2 0 0 1 6 2 0 2 0 0 1 22 1 0 2 0 0 1 23 1 0 2 0 0 2 21 1 0 2 0 0 2 61 1 0 2 0 0 3 20 2 0 2 0 0 4 21 2 0 2 0 0 5 25 1 0 2 0 0 25 7 1 0 2 0 0 7 32 1 0 2 0 0 8 32 2 0 2 0 0 9 13 1 0 2 0 0 9 16 1 0 2 0 0 9 20 1 0 2 0 0 10 11 1 0 2 0 0 10 12 1 0 2 0 0 10 13 1 0 2 0 0 10 40 1 0 2 0 0 11 14 1 0 2 0 0 11 15 1 0 2 0 0 11 41 1 0 2 0 0 12 16 1 0 2 0 0 12 42 1 0 2 0 0 12 43 1 0 2 0 0 13 44 1 0 2 0 0 13 45 1 0 2 0 0 14 17 1 0 2 0 0 14 46 1 0 2 0 0 14 47 1 0 2 0 0 15 18 1 0 2 0 0 15 48 1 0 2 0 0 15 49 1 0 2 0 0 16 21 1 0 2 0 0 16 50 1 0 2 0 0 17 19 1 0 2 0 0 17 51 1 0 2 0 0 17 52 1 0 2 0 0 18 19 1 0 2 0 0 18 53 1 0 2 0 0 18 54 1 0 2 0 0 19 55 1 0 2 0 0 19 56 1 0 2 0 0 20 22 1 0 2 0 0 22 57 1 0 2 0 0 22 58 1 0 2 0 0 23 24 1 0 2 0 0 23 59 1 0 2 0 0 23 60 1 0 2 0 0 24 26 1 0 2 0 0 24 62 1 0 2 0 0 24 63 1 0 2 0 0 25 27 1 0 2 0 0 25 64 1 0 2 0 0 26 28 1 0 2 0 0 26 65 1 0 2 0 0 26 66 1 0 2 0 0 27 29 1 0 2 0 0 27 30 1 0 2 0 0 27 67 1 0 2 0 0 28 31 1 0 2 0 0 28 68 1 0 2 0 0 28 69 1 0 2 0 0 29 70 1 0 2 0 0 29 71 1 0 2 0 0 29 72 1 0 2 0 0 30 73 1 0 2 0 0 30 74 1 0 2 0 0 30 75 1 0 2 0 0 31 33 2 0 2 0 0 31 34 1 0 2 0 0 32 35 1 0 2 0 0 33 36 1 0 2 0 0 33 76 1 0 2 0 0 34 37 2 0 2 0 0 34 77 1 0 2 0 0 35 39 1 0 2 0 0 35 78 1 0 2 0 0 35 79 1 0 2 0 0 36 38 2 0 2 0 0 36 80 1 0 2 0 0 37 38 1 0 2 0 0 37 81 1 0 2 0 0 38 82 1 0 2 0 0 39 83 1 0 2 0 0 39 84 1 0 2 0 0 39 85 1 0 2 0 0 M END > FOSINOPRIL > 653 $$$$ edesign 33 33 0 0 0 0 0 0 0 0999 V2000 -0.0166 1.3759 0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3846 -2.6559 -0.0350 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3077 -2.7198 0.0099 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1622 -0.6530 -0.0125 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1400 -0.6844 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0381 -2.6625 -0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1802 -1.9822 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1220 -2.0136 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 2.1256 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2952 2.0911 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6432 -1.9062 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4045 -4.1208 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5862 -2.0047 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2878 -4.1847 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 1.4286 -0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2827 2.7577 -0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2997 2.7482 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8589 1.8152 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1106 3.1653 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8673 1.8248 -0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4296 -0.8374 -0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2268 -2.1665 0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 -2.1570 -0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.4981 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9147 -4.4723 -0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9317 -4.4819 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4015 -0.9304 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1626 -2.2710 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1456 -2.2805 0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2731 -4.5535 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1776 -4.5573 -0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3979 -4.5331 -0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > ALTRETAMINE > 654 $$$$ edesign 32 34 0 0 0 0 0 0 0 0 0 -0.0175 1.4396 0.0100 O 0 0 0 0 0 0 0 0 0 1.6946 -1.6365 -0.7020 O 0 0 0 0 0 0 0 0 0 3.1861 0.2837 0.2238 O 0 0 0 0 0 0 0 0 0 0.7841 4.2241 -0.1188 O 0 0 0 0 0 0 0 0 0 -1.2718 -0.5346 -0.4899 N 0 0 0 0 0 0 0 0 0 -3.1865 -0.6477 -1.5317 N 0 0 0 0 0 0 0 0 0 -1.3880 -2.8316 0.4762 N 0 0 0 0 0 0 0 0 0 -3.2869 -4.0231 -0.0869 N 0 0 0 0 0 0 0 0 0 -4.9903 -3.1361 -1.4564 N 0 0 0 0 0 0 0 0 0 1.1511 -0.3447 -0.9809 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 2.1828 0.7673 -0.6715 C 0 0 0 0 0 0 0 0 0 1.3514 1.8779 -0.0008 C 0 0 0 0 0 0 0 0 0 1.4758 3.1761 -0.8009 C 0 0 0 0 0 0 0 0 0 -1.7889 -1.7780 -0.2275 C 0 0 0 0 0 0 0 0 0 -2.1636 0.1189 -1.2874 C 0 0 0 0 0 0 0 0 0 -3.0182 -1.8373 -0.9056 C 0 0 0 0 0 0 0 0 0 -3.7717 -3.0195 -0.8110 C 0 0 0 0 0 0 0 0 0 -2.1293 -3.9176 0.5397 C 0 0 0 0 0 0 0 0 0 0.8101 -0.2831 -2.0143 H 0 0 0 0 0 0 0 0 0 0.2185 -0.3905 0.9980 H 0 0 0 0 0 0 0 0 0 2.6382 1.1321 -1.5922 H 0 0 0 0 0 0 0 0 0 1.6983 2.0350 1.0206 H 0 0 0 0 0 0 0 0 0 1.0395 3.0364 -1.7900 H 0 0 0 0 0 0 0 0 0 2.5282 3.4411 -0.9021 H 0 0 0 0 0 0 0 0 0 2.4011 -1.7873 -1.3448 H 0 0 0 0 0 0 0 0 0 3.7981 1.0160 0.3796 H 0 0 0 0 0 0 0 0 0 -2.0399 1.1247 -1.6608 H 0 0 0 0 0 0 0 0 0 0.8870 5.0222 -0.6552 H 0 0 0 0 0 0 0 0 0 -1.7743 -4.7561 1.1204 H 0 0 0 0 0 0 0 0 0 -5.5013 -3.9573 -1.3832 H 0 0 0 0 0 0 0 0 0 -5.3335 -2.3965 -1.9819 H 0 0 0 0 0 0 0 0 0 1 11 1 0 2 0 0 1 13 1 0 2 0 0 10 2 1 0 2 0 0 2 26 1 0 2 0 0 12 3 1 0 2 0 0 3 27 1 0 2 0 0 4 14 1 0 2 0 0 4 29 1 0 2 0 0 11 5 1 0 2 0 0 5 15 1 0 2 0 0 5 16 1 0 2 0 0 6 16 2 0 2 0 0 6 17 1 0 2 0 0 7 15 2 0 2 0 0 7 19 1 0 2 0 0 8 18 1 0 2 0 0 8 19 2 0 2 0 0 9 18 1 0 2 0 0 9 31 1 0 2 0 0 9 32 1 0 2 0 0 10 11 1 0 2 0 0 10 12 1 0 2 0 0 10 20 1 0 2 0 0 11 21 1 0 2 0 0 12 13 1 0 2 0 0 12 22 1 0 2 0 0 13 14 1 0 2 0 0 13 23 1 0 2 0 0 14 24 1 0 2 0 0 14 25 1 0 2 0 0 15 17 1 0 2 0 0 16 28 1 0 2 0 0 17 18 2 0 2 0 0 19 30 1 0 2 0 0 M END > ADENOSINE > 655 $$$$ edesign 44 45 0 0 0 0 0 0 0 0 0 -0.0164 1.3557 0.0095 O 0 0 0 0 0 0 0 0 0 -2.7345 -4.3768 9.5293 O 0 0 0 0 0 0 0 0 0 -0.0209 -0.0116 -2.3816 O 0 0 0 0 0 0 0 0 0 -2.6985 -7.1310 9.5106 O 0 0 0 0 0 0 0 0 0 -1.3707 -3.1240 2.9429 C 0 0 0 0 0 0 0 0 0 -1.3488 -4.0020 4.1957 C 0 0 0 0 0 0 0 0 0 0.0639 -2.8475 2.4887 C 0 0 0 0 0 0 0 0 0 -2.7834 -4.2785 4.6499 C 0 0 0 0 0 0 0 0 0 -2.0694 -1.8003 3.2600 C 0 0 0 0 0 0 0 0 0 -0.6501 -5.3257 3.8787 C 0 0 0 0 0 0 0 0 0 0.0412 -2.0870 1.1879 C 0 0 0 0 0 0 0 0 0 -2.7607 -5.0389 5.9508 C 0 0 0 0 0 0 0 0 0 0.0229 -0.7048 1.1973 C 0 0 0 0 0 0 0 0 0 -2.7583 -4.3527 7.1509 C 0 0 0 0 0 0 0 0 0 0.0445 -2.7733 -0.0123 C 0 0 0 0 0 0 0 0 0 -2.7482 -6.4214 5.9415 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -2.7374 -5.0504 8.3479 C 0 0 0 0 0 0 0 0 0 0.0237 -2.0803 -1.2083 C 0 0 0 0 0 0 0 0 0 -2.7274 -7.1235 7.1321 C 0 0 0 0 0 0 0 0 0 -0.0004 -0.6948 -1.2060 C 0 0 0 0 0 0 0 0 0 -2.7190 -6.4418 8.3384 C 0 0 0 0 0 0 0 0 0 -1.9107 -3.6385 2.1481 H 0 0 0 0 0 0 0 0 0 -0.8088 -3.4874 4.9906 H 0 0 0 0 0 0 0 0 0 0.5773 -2.2557 3.2466 H 0 0 0 0 0 0 0 0 0 0.5890 -3.7923 2.3482 H 0 0 0 0 0 0 0 0 0 -3.3085 -3.3337 4.7905 H 0 0 0 0 0 0 0 0 0 -3.2968 -4.8703 3.8921 H 0 0 0 0 0 0 0 0 0 -2.0850 -1.1748 2.3675 H 0 0 0 0 0 0 0 0 0 -3.0914 -1.9973 3.5836 H 0 0 0 0 0 0 0 0 0 -1.5294 -1.2857 4.0549 H 0 0 0 0 0 0 0 0 0 0.3719 -5.1287 3.5551 H 0 0 0 0 0 0 0 0 0 -0.6345 -5.9512 4.7712 H 0 0 0 0 0 0 0 0 0 -1.1901 -5.8402 3.0838 H 0 0 0 0 0 0 0 0 0 0.0246 -0.1711 2.1362 H 0 0 0 0 0 0 0 0 0 -2.7722 -3.2728 7.1554 H 0 0 0 0 0 0 0 0 0 0.0636 -3.8531 -0.0155 H 0 0 0 0 0 0 0 0 0 -2.7550 -6.9539 5.0019 H 0 0 0 0 0 0 0 0 0 0.0267 -2.6187 -2.1445 H 0 0 0 0 0 0 0 0 0 -2.7179 -8.2034 7.1221 H 0 0 0 0 0 0 0 0 0 0.9054 1.6478 0.0023 H 0 0 0 0 0 0 0 0 0 -3.6595 -4.2504 9.7812 H 0 0 0 0 0 0 0 0 0 0.9006 0.1411 -2.6322 H 0 0 0 0 0 0 0 0 0 -3.6199 -7.2850 9.7604 H 0 0 0 0 0 0 0 0 0 1 17 1 0 2 0 0 1 41 1 0 2 0 0 2 18 1 0 2 0 0 2 42 1 0 2 0 0 3 21 1 0 2 0 0 3 43 1 0 2 0 0 4 22 1 0 2 0 0 4 44 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 9 1 0 2 0 0 5 23 1 0 2 0 0 6 8 1 0 2 0 0 6 10 1 0 2 0 0 6 24 1 0 2 0 0 7 11 1 0 2 0 0 7 25 1 0 2 0 0 7 26 1 0 2 0 0 8 12 1 0 2 0 0 8 27 1 0 2 0 0 8 28 1 0 2 0 0 9 29 1 0 2 0 0 9 30 1 0 2 0 0 9 31 1 0 2 0 0 10 32 1 0 2 0 0 10 33 1 0 2 0 0 10 34 1 0 2 0 0 11 13 2 0 2 0 0 11 15 1 0 2 0 0 12 14 2 0 2 0 0 12 16 1 0 2 0 0 13 17 1 0 2 0 0 13 35 1 0 2 0 0 14 18 1 0 2 0 0 14 36 1 0 2 0 0 15 19 2 0 2 0 0 15 37 1 0 2 0 0 16 20 2 0 2 0 0 16 38 1 0 2 0 0 17 21 2 0 2 0 0 18 22 2 0 2 0 0 19 21 1 0 2 0 0 19 39 1 0 2 0 0 20 22 1 0 2 0 0 20 40 1 0 2 0 0 M END > MASOPROCOL > DISCONTINUED > 656 $$$$ edesign 152157 0 0 0 0 0 0 0 0 0 0.7163 -0.5619 -0.5498 O 0 0 0 0 0 0 0 0 0 1.2926 2.4617 19.1106 O 0 0 0 0 0 0 0 0 0 3.6255 -0.6315 7.7857 O 0 0 0 0 0 0 0 0 0 4.4203 0.3527 13.8085 O 0 0 0 0 0 0 0 0 0 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0 2 0 0 53 57 1 0 2 0 0 54 58 1 0 2 0 0 55 57 2 0 2 0 0 56 58 2 0 2 0 0 59113 1 0 2 0 0 59114 1 0 2 0 0 59115 1 0 2 0 0 60116 1 0 2 0 0 60117 1 0 2 0 0 60118 1 0 2 0 0 61 63 1 0 2 0 0 62 64 1 0 2 0 0 63 64 1 0 2 0 0 63119 1 0 2 0 0 63120 1 0 2 0 0 64121 1 0 2 0 0 64122 1 0 2 0 0 65123 1 0 2 0 0 65124 1 0 2 0 0 65125 1 0 2 0 0 66126 1 0 2 0 0 66127 1 0 2 0 0 66128 1 0 2 0 0 67129 1 0 2 0 0 67130 1 0 2 0 0 67131 1 0 2 0 0 68132 1 0 2 0 0 68133 1 0 2 0 0 68134 1 0 2 0 0 69135 1 0 2 0 0 69136 1 0 2 0 0 69137 1 0 2 0 0 70138 1 0 2 0 0 70139 1 0 2 0 0 70140 1 0 2 0 0 71141 1 0 2 0 0 71142 1 0 2 0 0 71143 1 0 2 0 0 72144 1 0 2 0 0 72145 1 0 2 0 0 72146 1 0 2 0 0 73147 1 0 2 0 0 73148 1 0 2 0 0 73149 1 0 2 0 0 74150 1 0 2 0 0 74151 1 0 2 0 0 74152 1 0 2 0 0 M END > DOXACURIUM > DISCONTINUED > 657 $$$$ edesign 34 36 0 0 0 0 0 0 0 0999 V2000 0.3917 -2.4010 1.3213 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6472 -0.1862 4.8503 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 1.3389 -0.5909 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1048 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0 0 0 0 0 0 0.3127 -0.7733 -2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7039 -1.9280 -0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9011 1.6265 -0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1001 2.0458 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6424 -2.2512 3.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2523 1.9699 3.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 -2.5008 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2287 -2.2828 -0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2176 0.8985 -3.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6438 1.5505 -1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 20 1 0 0 0 0 3 10 1 0 0 0 0 3 27 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 19 1 0 0 0 0 6 21 2 0 0 0 0 7 22 2 0 0 0 0 8 18 2 0 0 0 0 8 21 1 0 0 0 0 9 19 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 28 1 0 0 0 0 16 20 2 0 0 0 0 16 29 1 0 0 0 0 17 20 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 M END > FLUCONAZOLE > 658 $$$$ edesign 65 68 0 0 0 0 0 0 0 0 0 0.9362 1.8133 2.2576 S 0 0 0 0 0 0 0 0 0 -2.1633 -3.9599 3.2147 F 0 0 0 0 0 0 0 0 0 -2.2066 -7.0662 0.1442 F 0 0 0 0 0 0 0 0 0 1.8283 3.7085 0.6658 F 0 0 0 0 0 0 0 0 0 -1.8231 0.6359 2.0058 O 0 0 0 0 0 0 0 0 0 1.3540 -3.1206 2.9823 O 0 0 0 0 0 0 0 0 0 0.8666 1.0191 -0.1600 O 0 0 0 0 0 0 0 0 0 -1.7744 2.5432 0.8908 O 0 0 0 0 0 0 0 0 0 -1.8322 -8.7960 4.6005 O 0 0 0 0 0 0 0 0 0 -0.4320 -1.3365 1.6263 C 0 0 0 0 0 0 0 0 0 -1.4669 -2.3081 0.9983 C 0 0 0 0 0 0 0 0 0 -0.9276 -3.7154 1.1781 C 0 0 0 0 0 0 0 0 0 -0.8678 -3.9972 2.6878 C 0 0 0 0 0 0 0 0 0 -0.8664 0.0272 1.0989 C 0 0 0 0 0 0 0 0 0 -1.5340 -1.7993 -0.4459 C 0 0 0 0 0 0 0 0 0 -0.4908 -1.5301 3.1294 C 0 0 0 0 0 0 0 0 0 -1.5310 -0.2560 -0.2713 C 0 0 0 0 0 0 0 0 0 0.0006 -2.9770 3.4178 C 0 0 0 0 0 0 0 0 0 -0.2735 -5.3912 2.9101 C 0 0 0 0 0 0 0 0 0 -1.8654 -4.7204 0.5060 C 0 0 0 0 0 0 0 0 0 0.9701 -1.6688 1.1119 C 0 0 0 0 0 0 0 0 0 -1.2955 -6.1346 0.6534 C 0 0 0 0 0 0 0 0 0 -1.0631 -6.3995 2.1291 C 0 0 0 0 0 0 0 0 0 -2.9654 0.2762 -0.2793 C 0 0 0 0 0 0 0 0 0 0.3312 0.9253 0.9248 C 0 0 0 0 0 0 0 0 0 1.1528 -5.3834 2.3564 C 0 0 0 0 0 0 0 0 0 -0.1779 -5.6970 4.3656 C 0 0 0 0 0 0 0 0 0 -1.5719 -7.4971 2.6716 C 0 0 0 0 0 0 0 0 0 -0.6817 -6.7834 4.9294 C 0 0 0 0 0 0 0 0 0 -2.2540 1.8879 1.7855 C 0 0 0 0 0 0 0 0 0 -1.3965 -7.7732 4.1059 C 0 0 0 0 0 0 0 0 0 -3.3361 2.4761 2.6539 C 0 0 0 0 0 0 0 0 0 2.3192 2.6692 1.4633 C 0 0 0 0 0 0 0 0 0 -3.6391 3.9037 2.1944 C 0 0 0 0 0 0 0 0 0 -2.4330 -2.2069 1.4928 H 0 0 0 0 0 0 0 0 0 0.0731 -3.7833 0.7512 H 0 0 0 0 0 0 0 0 0 -0.6606 -2.1253 -1.0106 H 0 0 0 0 0 0 0 0 0 -2.4530 -2.1309 -0.9293 H 0 0 0 0 0 0 0 0 0 0.1678 -0.8147 3.6219 H 0 0 0 0 0 0 0 0 0 -1.5139 -1.3974 3.4811 H 0 0 0 0 0 0 0 0 0 -0.9542 0.2097 -1.0704 H 0 0 0 0 0 0 0 0 0 -0.0501 -3.1691 4.4895 H 0 0 0 0 0 0 0 0 0 -2.8465 -4.6734 0.9788 H 0 0 0 0 0 0 0 0 0 -1.9610 -4.4761 -0.5519 H 0 0 0 0 0 0 0 0 0 1.0566 -1.3628 0.0693 H 0 0 0 0 0 0 0 0 0 1.7115 -1.1378 1.7090 H 0 0 0 0 0 0 0 0 0 1.1411 -2.7424 1.1909 H 0 0 0 0 0 0 0 0 0 -0.3521 -6.2092 0.1125 H 0 0 0 0 0 0 0 0 0 -2.9488 1.3658 -0.2556 H 0 0 0 0 0 0 0 0 0 -3.4726 -0.0598 -1.1837 H 0 0 0 0 0 0 0 0 0 -3.4967 -0.0982 0.5957 H 0 0 0 0 0 0 0 0 0 1.8196 -4.9095 3.0768 H 0 0 0 0 0 0 0 0 0 1.4792 -6.4080 2.1786 H 0 0 0 0 0 0 0 0 0 1.1758 -4.8270 1.4194 H 0 0 0 0 0 0 0 0 0 0.3345 -4.9885 4.9995 H 0 0 0 0 0 0 0 0 0 1.8736 -2.4618 3.4630 H 0 0 0 0 0 0 0 0 0 -2.1201 -8.1943 2.0553 H 0 0 0 0 0 0 0 0 0 -0.5694 -6.9433 5.9916 H 0 0 0 0 0 0 0 0 0 -4.2377 1.8690 2.5722 H 0 0 0 0 0 0 0 0 0 -3.0013 2.4916 3.6911 H 0 0 0 0 0 0 0 0 0 2.9802 3.0785 2.2272 H 0 0 0 0 0 0 0 0 0 2.8736 1.9655 0.8423 H 0 0 0 0 0 0 0 0 0 -2.7375 4.5107 2.2761 H 0 0 0 0 0 0 0 0 0 -3.9739 3.8882 1.1572 H 0 0 0 0 0 0 0 0 0 -4.4218 4.3291 2.8225 H 0 0 0 0 0 0 0 0 0 1 25 1 0 2 0 0 1 33 1 0 2 0 0 13 2 1 0 2 0 0 22 3 1 0 2 0 0 4 33 1 0 2 0 0 14 5 1 0 2 0 0 5 30 1 0 2 0 0 18 6 1 0 2 0 0 6 56 1 0 2 0 0 7 25 2 0 2 0 0 8 30 2 0 2 0 0 9 31 2 0 2 0 0 10 11 1 0 2 0 0 10 14 1 0 2 0 0 10 16 1 0 2 0 0 10 21 1 0 2 0 0 11 12 1 0 2 0 0 11 15 1 0 2 0 0 11 35 1 0 2 0 0 12 13 1 0 2 0 0 12 20 1 0 2 0 0 12 36 1 0 2 0 0 13 18 1 0 2 0 0 13 19 1 0 2 0 0 14 17 1 0 2 0 0 14 25 1 0 2 0 0 15 17 1 0 2 0 0 15 37 1 0 2 0 0 15 38 1 0 2 0 0 16 18 1 0 2 0 0 16 39 1 0 2 0 0 16 40 1 0 2 0 0 17 24 1 0 2 0 0 17 41 1 0 2 0 0 18 42 1 0 2 0 0 19 23 1 0 2 0 0 19 26 1 0 2 0 0 19 27 1 0 2 0 0 20 22 1 0 2 0 0 20 43 1 0 2 0 0 20 44 1 0 2 0 0 21 45 1 0 2 0 0 21 46 1 0 2 0 0 21 47 1 0 2 0 0 22 23 1 0 2 0 0 22 48 1 0 2 0 0 23 28 2 0 2 0 0 24 49 1 0 2 0 0 24 50 1 0 2 0 0 24 51 1 0 2 0 0 26 52 1 0 2 0 0 26 53 1 0 2 0 0 26 54 1 0 2 0 0 27 29 2 0 2 0 0 27 55 1 0 2 0 0 28 31 1 0 2 0 0 28 57 1 0 2 0 0 29 31 1 0 2 0 0 29 58 1 0 2 0 0 30 32 1 0 2 0 0 32 34 1 0 2 0 0 32 59 1 0 2 0 0 32 60 1 0 2 0 0 33 61 1 0 2 0 0 33 62 1 0 2 0 0 34 63 1 0 2 0 0 34 64 1 0 2 0 0 34 65 1 0 2 0 0 M END > FLUTICASONE PROPIONATE > 659 $$$$ edesign 64 67 0 0 0 0 0 0 0 0999 0.2383 1.3503 -0.3996 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5972 1.9696 -0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2641 -0.1319 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7216 1.2718 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3738 -0.8496 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6850 -0.1831 -0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 3.8039 -1.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6765 3.4649 -0.7850 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6500 3.2930 -1.6927 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6330 1.7593 -1.5908 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9951 3.1923 -2.4657 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5653 3.6625 -2.8455 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9937 1.6762 -2.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0372 1.1911 -1.4084 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8796 3.9004 -3.4870 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1285 5.2076 -3.8431 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7815 5.1629 -3.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7147 -0.8213 -0.1301 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4145 1.9374 0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9946 3.8254 -1.0849 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0885 1.2260 -2.7640 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2352 3.1741 -3.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8687 5.2701 -5.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0258 3.7328 -0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5441 1.6007 -0.1367 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3463 3.6703 -1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0417 3.0749 -4.6704 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7351 1.9278 -4.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3013 1.6272 -3.5747 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8073 1.0150 -5.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6523 -0.2129 -5.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2232 4.2183 -2.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2903 4.6807 -1.7694 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4829 3.9590 -3.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9034 4.5805 -2.7483 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6807 -0.6526 -0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6724 1.7756 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3177 -1.9218 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7402 4.8845 -2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1523 3.3303 -2.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3407 4.0009 0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9987 1.2985 -2.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6437 1.3331 -3.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9865 0.1027 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7122 6.0723 -3.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8647 5.6881 -2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9768 5.5820 -3.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3275 2.0126 1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8071 2.9289 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2288 1.2890 1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8188 5.3334 -5.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2658 6.1490 -5.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3362 4.3725 -5.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4170 1.1959 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5305 3.4255 -0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4999 4.7493 -1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2587 3.1764 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2632 1.5465 -6.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8017 0.6980 -6.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1965 -0.7444 -4.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6579 0.1042 -5.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7046 -0.8731 -6.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4223 4.4676 -4.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5957 2.8871 -3.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 19 1 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 5 2 0 0 0 0 3 36 1 0 0 0 0 4 6 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 0 0 0 0 6 18 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 20 1 0 0 0 0 8 41 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 17 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 25 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 M END > HALOBETASOL PROPIONATE > 660 $$$$ edesign 31 33 0 0 0 0 0 0 0 0999 0.0932 1.3770 0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 -0.0680 0.2501 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5491 -0.3220 -1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5544 1.7893 0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0507 1.5112 -0.8094 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3783 1.1877 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9675 0.2276 -1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8999 -0.1884 -2.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1406 0.3539 -2.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3772 -0.4463 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5075 -1.9051 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9617 -2.2740 -1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0813 -3.6124 -1.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7472 -4.5822 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2931 -4.2144 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1670 -2.8755 0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5963 -2.4129 2.3910 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2921 1.9134 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 1.6151 1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5579 -1.3952 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0914 0.1746 -1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6431 2.8754 0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8848 1.4097 1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -0.9440 -2.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9693 0.1423 -2.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8013 -0.2736 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9120 0.1555 -0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2236 -1.5167 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 -3.9003 -2.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8412 -5.6275 -1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0328 -4.9723 1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 3 7 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 M END > TICLOPIDINE > 661 $$$$ edesign 54 54 0 0 0 0 0 0 0 0999 -0.0167 1.3784 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2074 -0.6814 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3963 0.0221 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 1.4093 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1695 2.0865 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2934 -0.7740 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7158 -1.0101 -1.3343 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9422 -1.7398 -1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4515 -2.0268 -2.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5350 -2.8952 -3.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0633 -3.1244 -4.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5484 2.1036 -0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2046 3.4906 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4820 4.3327 -0.0174 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1180 5.8125 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3445 6.6211 0.1121 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9266 8.0230 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0674 8.8393 0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9131 -3.3661 -5.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9767 -4.3516 -4.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5794 8.5853 -1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1820 4.1257 -1.2458 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1173 4.0363 0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 1.9052 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2194 -1.7613 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -0.5074 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1543 3.1664 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1461 -1.7274 0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0554 -0.1973 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7739 -2.6808 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 -1.1507 -0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4296 -2.5045 -2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5353 -1.0911 -3.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6350 -2.2529 -4.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6105 3.7241 -0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6265 3.7151 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4827 6.1089 -0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5841 5.9704 1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8503 6.3879 0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0512 8.0812 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9428 8.7811 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7573 9.8795 0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3147 8.4387 1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3161 -3.5409 -6.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2624 -2.4918 -5.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3414 -4.2376 -5.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3796 -4.5265 -5.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4049 -5.2231 -4.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7961 -4.1795 -3.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4548 8.5271 -1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 8.0038 -1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2693 9.6256 -1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5863 4.3996 -1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 25 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 M END > BISOPROLOL > 662 $$$$ edesign 16 15 0 0 0 0 0 0 0 0 0 -0.0225 1.8097 0.0120 S 0 0 0 0 0 0 0 0 0 0.7667 -2.3247 1.2316 S 0 0 0 0 0 0 0 0 0 0.0095 -0.7171 -2.3617 O 0 0 0 0 0 0 0 0 0 0.7461 0.2980 3.5742 O 0 0 0 0 0 0 0 0 0 1.9013 -0.6754 -1.2203 O 0 0 0 0 0 0 0 0 0 -1.1675 0.0741 2.4918 O 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0.7421 -0.5109 1.2415 C 0 0 0 0 0 0 0 0 0 0.7074 -0.4901 -1.2379 C 0 0 0 0 0 0 0 0 0 0.0367 -0.0249 2.4814 C 0 0 0 0 0 0 0 0 0 -1.0205 -0.3814 0.0098 H 0 0 0 0 0 0 0 0 0 1.7647 -0.1336 1.2338 H 0 0 0 0 0 0 0 0 0 1.2987 2.0613 0.0007 H 0 0 0 0 0 0 0 0 0 -0.5545 -2.5763 1.2428 H 0 0 0 0 0 0 0 0 0 0.4621 -1.0289 -3.1573 H 0 0 0 0 0 0 0 0 0 0.2935 0.6098 4.3698 H 0 0 0 0 0 0 0 0 0 7 1 1 0 2 0 0 1 13 1 0 2 0 0 8 2 1 0 2 0 0 2 14 1 0 2 0 0 3 9 1 0 2 0 0 3 15 1 0 2 0 0 4 10 1 0 2 0 0 4 16 1 0 2 0 0 5 9 2 0 2 0 0 6 10 2 0 2 0 0 7 8 1 0 2 0 0 7 9 1 0 2 0 0 7 11 1 0 2 0 0 8 10 1 0 2 0 0 8 12 1 0 2 0 0 M END > SUCCIMER > 663 $$$$ edesign 41 44 0 0 0 0 0 0 0 0 0 2.8121 -2.1902 -0.0442 O 0 0 0 0 0 0 0 0 0 -0.0161 1.3391 0.0094 N 0 0 0 0 0 0 0 0 0 2.0607 -4.7270 0.1201 N 0 0 0 0 0 0 0 0 0 3.1432 -5.8746 1.5924 N 0 0 0 0 0 0 0 0 0 0.5216 -2.8277 0.0476 C 0 0 0 0 0 0 0 0 0 -0.7066 -2.2667 -0.6689 C 0 0 0 0 0 0 0 0 0 -1.1651 -0.9625 -0.0049 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.3194 -0.4500 -0.0049 C 0 0 0 0 0 0 0 0 0 1.6545 -1.8264 -0.0045 C 0 0 0 0 0 0 0 0 0 0.9591 -4.1251 -0.6352 C 0 0 0 0 0 0 0 0 0 2.1566 0.7381 -0.0098 C 0 0 0 0 0 0 0 0 0 1.2609 1.8367 -0.0001 C 0 0 0 0 0 0 0 0 0 -1.2311 2.1576 0.0198 C 0 0 0 0 0 0 0 0 0 3.5374 0.9280 -0.0218 C 0 0 0 0 0 0 0 0 0 1.7421 3.1436 -0.0021 C 0 0 0 0 0 0 0 0 0 1.9470 -5.5396 1.1927 C 0 0 0 0 0 0 0 0 0 3.3973 -4.5756 -0.1333 C 0 0 0 0 0 0 0 0 0 3.9895 2.2369 -0.0238 C 0 0 0 0 0 0 0 0 0 3.1167 3.3106 -0.0140 C 0 0 0 0 0 0 0 0 0 4.0541 -5.2963 0.7956 C 0 0 0 0 0 0 0 0 0 0.6531 -5.9849 1.8240 C 0 0 0 0 0 0 0 0 0 0.2701 -3.0354 1.0877 H 0 0 0 0 0 0 0 0 0 -0.4576 -2.0719 -1.7120 H 0 0 0 0 0 0 0 0 0 -1.5146 -2.9970 -0.6246 H 0 0 0 0 0 0 0 0 0 -1.9914 -0.5321 -0.5707 H 0 0 0 0 0 0 0 0 0 -1.4834 -1.1624 1.0182 H 0 0 0 0 0 0 0 0 0 1.2909 -3.9074 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14 31 1 0 2 0 0 14 32 1 0 2 0 0 15 19 1 0 2 0 0 15 33 1 0 2 0 0 16 20 1 0 2 0 0 16 34 1 0 2 0 0 17 22 1 0 2 0 0 18 21 2 0 2 0 0 18 35 1 0 2 0 0 19 20 2 0 2 0 0 19 36 1 0 2 0 0 20 37 1 0 2 0 0 21 38 1 0 2 0 0 22 39 1 0 2 0 0 22 40 1 0 2 0 0 22 41 1 0 2 0 0 M END > ONDANSETRON > 664 $$$$ edesign 44 46 0 0 0 0 0 0 0 0999 -0.0188 1.4529 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3117 -0.6310 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3439 1.5472 0.0644 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 0.1871 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0023 -0.0045 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6996 -0.3919 0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1706 2.1513 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7951 -1.7605 0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0423 -2.3400 0.9368 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6524 -2.5627 0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4245 -2.0078 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2851 2.1518 -0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9488 -3.0411 2.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0217 -0.6650 -0.0334 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4332 -4.8327 1.4551 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2914 3.3556 -0.6382 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8106 0.3763 0.5271 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7616 -3.8943 0.8795 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -3.3668 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5593 2.3645 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2463 -3.8059 2.4875 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4401 1.4582 -0.5168 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5267 -4.1316 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0870 -3.1126 2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1729 -4.4735 3.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9073 2.7028 1.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1547 3.2203 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5435 -2.6321 0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7861 -2.3160 3.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1141 -3.7416 2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3354 -5.2520 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3885 -4.0602 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2815 -2.8912 -1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3823 1.8102 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3928 3.2859 -0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2735 1.9182 -0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3614 -3.4311 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6893 -4.8567 -0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -5.1660 3.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0976 -5.0188 4.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0373 -3.7113 4.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0844 3.2572 1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0739 1.7814 2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8116 3.3109 1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 2 0 0 0 0 1 12 1 0 0 0 0 2 5 1 0 0 0 0 2 11 2 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 4 6 2 0 0 0 0 5 14 2 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 28 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 21 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 15 23 1 0 0 0 0 15 21 1 0 0 0 0 15 31 1 0 0 0 0 19 23 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 26 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 25 1 0 0 0 0 21 24 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > LOMEFLOXACIN > DISCONTINUED > 665 $$$$ edesign 44 47 0 0 0 0 0 0 0 0 0 0.6796 -3.4856 -5.1408 F 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 3.4503 4.8562 -0.0052 O 0 0 0 0 0 0 0 0 0 5.1200 3.3257 -0.0295 O 0 0 0 0 0 0 0 0 0 -3.4957 -0.6299 1.3349 N 0 0 0 0 0 0 0 0 0 -1.4168 -2.0595 -0.1213 C 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 -2.8503 -2.5849 0.0038 C 0 0 0 0 0 0 0 0 0 -2.1090 -0.1518 1.3313 C 0 0 0 0 0 0 0 0 0 -3.4520 -2.0960 1.3228 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -0.8550 -2.4417 -1.4664 C 0 0 0 0 0 0 0 0 0 0.2841 -3.2212 -1.5430 C 0 0 0 0 0 0 0 0 0 -1.4824 -2.0172 -2.6229 C 0 0 0 0 0 0 0 0 0 0.8002 -3.5723 -2.7760 C 0 0 0 0 0 0 0 0 0 -0.9684 -2.3674 -3.8570 C 0 0 0 0 0 0 0 0 0 1.2789 1.8355 -0.0003 C 0 0 0 0 0 0 0 0 0 0.1757 -3.1434 -3.9349 C 0 0 0 0 0 0 0 0 0 1.5769 3.1896 0.0041 C 0 0 0 0 0 0 0 0 0 2.3025 0.8996 -0.0146 C 0 0 0 0 0 0 0 0 0 2.8974 3.6081 -0.0062 C 0 0 0 0 0 0 0 0 0 3.9234 2.6667 -0.0212 C 0 0 0 0 0 0 0 0 0 3.6208 1.3148 -0.0253 C 0 0 0 0 0 0 0 0 0 4.8213 4.6694 0.3928 C 0 0 0 0 0 0 0 0 0 -0.8006 -2.4887 0.6687 H 0 0 0 0 0 0 0 0 0 -1.9883 -0.1009 -0.8195 H 0 0 0 0 0 0 0 0 0 -3.4481 -2.2141 -0.8288 H 0 0 0 0 0 0 0 0 0 -2.8412 -3.6748 -0.0104 H 0 0 0 0 0 0 0 0 0 -2.0992 0.9324 1.4429 H 0 0 0 0 0 0 0 0 0 -1.5671 -0.6056 2.1611 H 0 0 0 0 0 0 0 0 0 -2.8392 -2.4472 2.1530 H 0 0 0 0 0 0 0 0 0 -4.4631 -2.4896 1.4278 H 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 -3.8935 -0.3590 2.2218 H 0 0 0 0 0 0 0 0 0 0.7710 -3.5557 -0.6389 H 0 0 0 0 0 0 0 0 0 -2.3748 -1.4120 -2.5619 H 0 0 0 0 0 0 0 0 0 1.6905 -4.1808 -2.8355 H 0 0 0 0 0 0 0 0 0 -1.4585 -2.0354 -4.7603 H 0 0 0 0 0 0 0 0 0 0.7795 3.9180 0.0149 H 0 0 0 0 0 0 0 0 0 2.0692 -0.1548 -0.0182 H 0 0 0 0 0 0 0 0 0 4.4161 0.5843 -0.0367 H 0 0 0 0 0 0 0 0 0 5.4686 5.3836 -0.1161 H 0 0 0 0 0 0 0 0 0 4.9223 4.7624 1.4742 H 0 0 0 0 0 0 0 0 0 1 18 1 0 2 0 0 2 11 1 0 2 0 0 2 17 1 0 2 0 0 3 21 1 0 2 0 0 3 24 1 0 2 0 0 4 22 1 0 2 0 0 4 24 1 0 2 0 0 5 9 1 0 2 0 0 5 10 1 0 2 0 0 5 35 1 0 2 0 0 6 7 1 0 2 0 0 6 8 1 0 2 0 0 6 12 1 0 2 0 0 6 25 1 0 2 0 0 7 9 1 0 2 0 0 7 11 1 0 2 0 0 7 26 1 0 2 0 0 8 10 1 0 2 0 0 8 27 1 0 2 0 0 8 28 1 0 2 0 0 9 29 1 0 2 0 0 9 30 1 0 2 0 0 10 31 1 0 2 0 0 10 32 1 0 2 0 0 11 33 1 0 2 0 0 11 34 1 0 2 0 0 12 13 2 0 2 0 0 12 14 1 0 2 0 0 13 15 1 0 2 0 0 13 36 1 0 2 0 0 14 16 2 0 2 0 0 14 37 1 0 2 0 0 15 18 2 0 2 0 0 15 38 1 0 2 0 0 16 18 1 0 2 0 0 16 39 1 0 2 0 0 17 19 2 0 2 0 0 17 20 1 0 2 0 0 19 21 1 0 2 0 0 19 40 1 0 2 0 0 20 23 2 0 2 0 0 20 41 1 0 2 0 0 21 22 2 0 2 0 0 22 23 1 0 2 0 0 23 42 1 0 2 0 0 24 43 1 0 2 0 0 24 44 1 0 2 0 0 M END > PAROXETINE > 666 $$$$ edesign 38 39 0 0 0 0 0 0 0 0999 0.2140 0.0207 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2919 1.8825 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 0.4053 -1.7577 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8362 1.3688 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7877 1.4906 1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 1.5014 1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4346 2.2663 1.0648 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2959 0.6069 -2.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8245 2.6350 -1.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1743 0.5340 2.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1070 2.8193 1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1301 2.0424 2.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2577 1.6435 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3339 1.8475 -3.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8851 0.9054 3.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5861 2.8851 -2.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8179 3.1906 2.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2091 2.2333 3.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8101 1.6554 -0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 2.9487 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6638 1.7284 2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 0.4352 1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8756 -0.2068 -3.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2299 3.4200 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 -0.5035 1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8009 3.5673 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3314 0.9781 2.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0710 2.5927 2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5040 2.3903 3.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2034 2.1788 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4513 0.6032 0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 1.6863 -0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9383 2.0063 -4.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1878 0.1579 3.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5966 3.8651 -3.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 4.2287 2.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7644 2.5234 4.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 10 17 1 0 0 0 0 10 25 1 0 0 0 0 11 16 1 0 0 0 0 11 26 1 0 0 0 0 12 18 2 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 15 34 1 0 0 0 0 16 19 2 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > PHENIRAMINE > 667 $$$$ edesign 26 28 0 0 0 0 0 0 0 0999 -0.0156 1.2975 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2184 1.8898 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3837 -0.4902 -0.0138 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2298 0.7916 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2114 2.6228 0.0344 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6455 -1.2970 -1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2922 3.3523 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0720 4.0546 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4337 -2.4308 -1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0927 -0.9064 -2.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6739 -3.1708 -2.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3328 -1.6464 -3.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1254 -2.7773 -3.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5894 -1.0854 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8398 0.8463 -0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8569 0.8366 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8541 3.6661 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8370 3.6761 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2154 4.6632 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1880 4.6537 0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8622 -2.7382 -0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4730 -0.0233 -2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2903 -4.0562 -2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9007 -1.3415 -4.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3134 -3.3552 -4.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > LEVAMISOLE > DISCONTINUED > 668 $$$$ edesign 37 39 0 0 0 0 0 0 0 0999 -0.0173 1.4248 0.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6195 1.9512 1.3353 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6503 2.2701 2.1649 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5740 2.7855 1.1821 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 1.9837 -0.0008 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6317 2.8469 -1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 3.2787 -1.2991 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1447 4.1769 -2.6266 P 0 0 0 0 0 0 0 0 0 0 0 0 4.6884 4.5909 -2.8209 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3609 3.2838 3.1822 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1920 5.2305 4.1548 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5581 4.6277 3.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2697 4.3153 5.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1639 3.0557 4.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5563 1.9762 5.0986 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0388 2.0826 6.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1574 3.2473 6.9372 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7905 4.3789 6.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9179 5.5923 6.9979 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 0.9616 6.9677 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3919 3.1323 1.1109 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6903 3.4008 -3.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2470 5.5055 -2.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5801 1.8025 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2194 1.1825 1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0455 1.3646 2.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 1.1646 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 2.2628 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9761 3.7166 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7351 5.1264 -3.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9594 5.1190 2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 5.6235 7.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6466 6.4118 6.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1638 2.8672 0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9197 -0.2961 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5751 5.9810 -1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 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37 1 0 0 0 0 19 38 1 0 0 0 0 M END > PHENIRAMINE > 673 $$$$ edesign 10 9 0 0 0 0 0 0 0 0999 -0.0225 1.8097 0.0120 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4879 2.3670 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8012 2.3431 -1.2923 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7153 2.2870 1.2297 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 -0.6726 0.9995 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5215 -0.6104 -0.9025 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9027 2.0338 -0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7914 3.3090 -1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 -1.6395 0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 M END > FOSCARNET > 674 $$$$ edesign 29 31 0 0 0 0 0 0 0 0999 -0.0168 1.3872 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3570 -0.0097 -0.0215 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2162 2.0771 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 -0.6734 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 1.3231 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2175 2.0803 0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3235 -0.7180 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2755 3.4768 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2963 -2.1799 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6454 2.0004 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1573 -2.1723 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4877 4.0997 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0263 -2.7969 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6682 3.3618 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0575 1.5953 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2175 3.0503 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7310 -0.6904 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0129 -0.2157 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 4.0589 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5243 -2.5142 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0903 -2.5047 0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5703 1.4429 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0848 -2.7170 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9035 -2.2112 -1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5331 5.1788 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0031 -3.8739 0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 -2.5900 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 3.8773 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 15 2 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > TACRINE > DISCONTINUED > 675 $$$$ edesign 53 56 0 0 0 0 0 0 0 0 0 0.2902 0.9301 -0.3320 O 0 0 0 0 0 0 0 0 0 -1.5682 -0.6254 -0.2274 C 0 0 0 0 0 0 0 0 0 -1.7113 -1.9708 0.5350 C 0 0 0 0 0 0 0 0 0 -3.1358 -2.0571 1.0442 C 0 0 0 0 0 0 0 0 0 -4.0607 -2.1763 -0.1797 C 0 0 0 0 0 0 0 0 0 -0.0568 -0.4558 -0.3639 C 0 0 0 0 0 0 0 0 0 -0.6350 -1.8319 1.6195 C 0 0 0 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0 0 0 -5.6741 -1.1405 0.7688 H 0 0 0 0 0 0 0 0 0 1.2442 -1.9619 0.5199 H 0 0 0 0 0 0 0 0 0 1.0705 -0.4775 1.4991 H 0 0 0 0 0 0 0 0 0 -3.1751 -4.1882 1.3504 H 0 0 0 0 0 0 0 0 0 -2.6237 -3.2511 2.7615 H 0 0 0 0 0 0 0 0 0 -3.1715 0.2747 0.8952 H 0 0 0 0 0 0 0 0 0 -1.5436 0.6433 1.5135 H 0 0 0 0 0 0 0 0 0 -4.9459 -4.1921 3.0451 H 0 0 0 0 0 0 0 0 0 -4.8961 -2.4132 3.1445 H 0 0 0 0 0 0 0 0 0 -6.5291 -1.2462 -1.3781 H 0 0 0 0 0 0 0 0 0 -6.0672 -2.9485 -1.5934 H 0 0 0 0 0 0 0 0 0 -1.0981 2.1109 -0.3826 H 0 0 0 0 0 0 0 0 0 -2.6335 1.6452 -1.1532 H 0 0 0 0 0 0 0 0 0 -2.6454 2.5935 0.3531 H 0 0 0 0 0 0 0 0 0 1.2517 0.9796 -0.4217 H 0 0 0 0 0 0 0 0 0 -8.2241 -1.9554 0.3215 H 0 0 0 0 0 0 0 0 0 -8.5273 -2.6730 -1.2819 H 0 0 0 0 0 0 0 0 0 -6.8011 -4.7659 2.0684 H 0 0 0 0 0 0 0 0 0 -5.6769 -0.2405 -1.1290 H 0 0 0 0 0 0 0 0 0 -4.6536 0.0522 -2.6673 H 0 0 0 0 0 0 0 0 0 -8.7074 -4.3519 0.5848 H 0 0 0 0 0 0 0 0 0 -7.4342 -4.7622 -0.5917 H 0 0 0 0 0 0 0 0 0 1.1240 -1.9959 -3.5094 H 0 0 0 0 0 0 0 0 0 6 1 1 0 2 0 0 1 45 1 0 2 0 0 2 3 1 0 2 0 0 2 6 1 0 2 0 0 2 8 1 0 2 0 0 2 13 1 0 2 0 0 3 4 1 0 2 0 0 3 7 1 0 2 0 0 3 24 1 0 2 0 0 4 5 1 0 2 0 0 4 11 1 0 2 0 0 4 25 1 0 2 0 0 5 10 1 0 2 0 0 5 12 1 0 2 0 0 5 26 1 0 2 0 0 6 9 1 0 2 0 0 6 18 1 0 2 0 0 7 9 1 0 2 0 0 7 27 1 0 2 0 0 7 28 1 0 2 0 0 8 12 1 0 2 0 0 8 29 1 0 2 0 0 8 30 1 0 2 0 0 9 32 1 0 2 0 0 9 33 1 0 2 0 0 10 15 1 0 2 0 0 10 16 1 0 2 0 0 10 31 1 0 2 0 0 11 14 1 0 2 0 0 11 34 1 0 2 0 0 11 35 1 0 2 0 0 12 21 2 0 2 0 0 13 17 1 0 2 0 0 13 36 1 0 2 0 0 13 37 1 0 2 0 0 14 15 1 0 2 0 0 14 38 1 0 2 0 0 14 39 1 0 2 0 0 15 20 2 0 2 0 0 16 19 1 0 2 0 0 16 40 1 0 2 0 0 16 41 1 0 2 0 0 17 42 1 0 2 0 0 17 43 1 0 2 0 0 17 44 1 0 2 0 0 18 23 3 0 2 0 0 19 22 1 0 2 0 0 19 46 1 0 2 0 0 19 47 1 0 2 0 0 20 22 1 0 2 0 0 20 48 1 0 2 0 0 21 49 1 0 2 0 0 21 50 1 0 2 0 0 22 51 1 0 2 0 0 22 52 1 0 2 0 0 23 53 1 0 2 0 0 M END > DESOGESTREL > 676 $$$$ edesign 36 38 0 0 0 0 0 0 0 0999 V2000 -5.0462 -7.3776 -0.4678 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5922 -5.3156 2.4806 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3437 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 -0.5974 -0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 -2.3861 -0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4567 -3.9437 1.2442 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5152 -0.2286 0.0244 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3944 -2.1123 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2873 -3.1346 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2918 -3.6592 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7348 -4.7584 0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2623 -0.7572 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5594 -4.6644 1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3856 -1.1978 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4535 -3.8168 -0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6109 -3.9613 2.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3362 -6.0187 0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0427 -5.0564 -0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4770 -6.1604 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 2.0868 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9313 3.5870 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 -2.6315 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3511 -3.7721 -0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4588 -1.0784 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8968 -2.9606 -1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4425 -3.1638 2.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6118 -4.9231 2.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5726 -3.8099 1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9006 -6.8830 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9453 -5.1680 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8148 1.8265 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7978 1.8360 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8678 4.1448 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3477 3.8473 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3647 3.8378 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 13 2 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 4 19 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 19 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0 0 0 0 1.9424 0.8461 0.6053 C 0 0 0 0 0 0 0 0 0 1.1147 8.8505 3.3593 C 0 0 0 0 0 0 0 0 0 1.1911 9.9476 1.2731 C 0 0 0 0 0 0 0 0 0 1.2538 10.1962 4.0721 C 0 0 0 0 0 0 0 0 0 1.3302 11.2933 1.9858 C 0 0 0 0 0 0 0 0 0 -0.8551 -0.4379 1.1912 C 0 0 0 0 0 0 0 0 0 -0.5196 -0.9358 -1.2153 C 0 0 0 0 0 0 0 0 0 1.1299 3.2336 0.3691 C 0 0 0 0 0 0 0 0 0 0.3969 7.7949 1.4449 C 0 0 0 0 0 0 0 0 0 2.0480 12.3481 3.8998 C 0 0 0 0 0 0 0 0 0 0.0356 -0.7623 -2.4705 C 0 0 0 0 0 0 0 0 0 -1.5237 -1.8670 -1.0260 C 0 0 0 0 0 0 0 0 0 -0.2213 7.6559 0.2094 C 0 0 0 0 0 0 0 0 0 1.0275 6.7056 2.0314 C 0 0 0 0 0 0 0 0 0 0.4124 5.3443 0.1562 C 0 0 0 0 0 0 0 0 0 2.7319 13.4253 3.3511 C 0 0 0 0 0 0 0 0 0 1.3520 12.5021 5.0919 C 0 0 0 0 0 0 0 0 0 -0.2131 6.4331 -0.4327 C 0 0 0 0 0 0 0 0 0 1.0347 5.4836 1.3879 C 0 0 0 0 0 0 0 0 0 2.0334 14.7992 5.1882 C 0 0 0 0 0 0 0 0 0 2.7244 14.6472 3.9938 C 0 0 0 0 0 0 0 0 0 1.3450 13.7242 5.7339 C 0 0 0 0 0 0 0 0 0 -0.4182 -1.5170 -3.5376 C 0 0 0 0 0 0 0 0 0 -1.9774 -2.6211 -2.0916 C 0 0 0 0 0 0 0 0 0 -3.3349 -0.8334 1.0997 C 0 0 0 0 0 0 0 0 0 1.1444 18.3519 8.4562 C 0 0 0 0 0 0 0 0 0 -1.4267 -2.4444 -3.3488 C 0 0 0 0 0 0 0 0 0 1.3976 16.3201 7.0011 C 0 0 0 0 0 0 0 0 0 2.3323 18.8726 9.2679 C 0 0 0 0 0 0 0 0 0 -4.0203 1.1192 0.4775 C 0 0 0 0 0 0 0 0 0 2.6646 17.1809 5.4116 C 0 0 0 0 0 0 0 0 0 0.2871 19.5314 7.9930 C 0 0 0 0 0 0 0 0 0 3.1196 17.6899 9.8357 C 0 0 0 0 0 0 0 0 0 1.6263 1.9105 -1.2784 H 0 0 0 0 0 0 0 0 0 1.7547 1.0397 1.6614 H 0 0 0 0 0 0 0 0 0 3.0106 0.8687 0.3898 H 0 0 0 0 0 0 0 0 0 0.5646 8.1578 3.9962 H 0 0 0 0 0 0 0 0 0 2.1052 8.4448 3.1536 H 0 0 0 0 0 0 0 0 0 2.1800 9.5183 1.1123 H 0 0 0 0 0 0 0 0 0 0.6997 10.0955 0.3114 H 0 0 0 0 0 0 0 0 0 1.7452 10.0483 5.0337 H 0 0 0 0 0 0 0 0 0 0.2649 10.6255 4.2328 H 0 0 0 0 0 0 0 0 0 0.3397 11.6989 2.1916 H 0 0 0 0 0 0 0 0 0 1.8803 11.9860 1.3489 H 0 0 0 0 0 0 0 0 0 -0.4609 0.1138 2.0446 H 0 0 0 0 0 0 0 0 0 -0.8028 -1.5075 1.3944 H 0 0 0 0 0 0 0 0 0 2.1462 3.5976 0.5197 H 0 0 0 0 0 0 0 0 0 0.6233 3.1617 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27 1 0 2 0 0 9 10 1 0 2 0 0 9 28 1 0 2 0 0 9 29 1 0 2 0 0 10 30 1 0 2 0 0 10 31 1 0 2 0 0 11 32 1 0 2 0 0 11 33 1 0 2 0 0 12 13 2 0 2 0 0 12 14 1 0 2 0 0 13 17 1 0 2 0 0 13 35 1 0 2 0 0 14 18 2 0 2 0 0 14 36 1 0 2 0 0 15 37 1 0 2 0 0 15 38 1 0 2 0 0 15 39 1 0 2 0 0 16 40 1 0 2 0 0 16 41 1 0 2 0 0 16 42 1 0 2 0 0 17 19 2 0 2 0 0 17 43 1 0 2 0 0 18 19 1 0 2 0 0 18 44 1 0 2 0 0 20 45 1 0 2 0 0 20 46 1 0 2 0 0 20 47 1 0 2 0 0 M END > VENLAFAXINE > 685 $$$$ edesign 47 48 0 0 0 0 0 0 0 0 0 -0.2528 1.4820 -0.3001 O 0 0 0 0 0 0 0 0 0 -4.4124 0.1725 -4.6510 O 0 0 0 0 0 0 0 0 0 -3.4390 -0.7290 1.4153 N 0 0 0 0 0 0 0 0 0 -0.0531 0.0826 -0.0901 C 0 0 0 0 0 0 0 0 0 -1.4097 -0.6108 0.0495 C 0 0 0 0 0 0 0 0 0 0.7021 -0.5093 -1.2819 C 0 0 0 0 0 0 0 0 0 0.7623 -0.1302 1.1869 C 0 0 0 0 0 0 0 0 0 2.0587 0.1842 -1.4214 C 0 0 0 0 0 0 0 0 0 2.1189 0.5633 1.0474 C 0 0 0 0 0 0 0 0 0 2.8740 -0.0286 -0.1444 C 0 0 0 0 0 0 0 0 0 -2.1649 -0.0189 1.2412 C 0 0 0 0 0 0 0 0 0 -2.2128 -0.4012 -1.2084 C 0 0 0 0 0 0 0 0 0 -2.6287 -1.4907 -1.9512 C 0 0 0 0 0 0 0 0 0 -2.5373 0.8800 -1.6146 C 0 0 0 0 0 0 0 0 0 -3.1200 -2.0232 2.0327 C 0 0 0 0 0 0 0 0 0 -4.2142 0.0312 2.4048 C 0 0 0 0 0 0 0 0 0 -3.3654 -1.3012 -3.1044 C 0 0 0 0 0 0 0 0 0 -3.2737 1.0747 -2.7670 C 0 0 0 0 0 0 0 0 0 -3.6878 -0.0165 -3.5169 C 0 0 0 0 0 0 0 0 0 -4.5778 1.5835 -4.8051 C 0 0 0 0 0 0 0 0 0 -1.2574 -1.6782 0.2097 H 0 0 0 0 0 0 0 0 0 0.8544 -1.5766 -1.1217 H 0 0 0 0 0 0 0 0 0 0.1212 -0.3577 -2.1917 H 0 0 0 0 0 0 0 0 0 0.2243 0.2915 2.0360 H 0 0 0 0 0 0 0 0 0 0.9146 -1.1975 1.3471 H 0 0 0 0 0 0 0 0 0 2.5967 -0.2375 -2.2705 H 0 0 0 0 0 0 0 0 0 1.9064 1.2515 -1.5816 H 0 0 0 0 0 0 0 0 0 1.9666 1.6307 0.8872 H 0 0 0 0 0 0 0 0 0 2.6998 0.4117 1.9572 H 0 0 0 0 0 0 0 0 0 3.0264 -1.0959 0.0158 H 0 0 0 0 0 0 0 0 0 3.8405 0.4654 -0.2438 H 0 0 0 0 0 0 0 0 0 -2.3598 1.0380 1.0592 H 0 0 0 0 0 0 0 0 0 -1.5624 -0.1272 2.1432 H 0 0 0 0 0 0 0 0 0 0.6246 1.8802 -0.3827 H 0 0 0 0 0 0 0 0 0 -2.3772 -2.4906 -1.6298 H 0 0 0 0 0 0 0 0 0 -2.2151 1.7291 -1.0302 H 0 0 0 0 0 0 0 0 0 -2.6342 -1.8572 2.9942 H 0 0 0 0 0 0 0 0 0 -4.0387 -2.5904 2.1829 H 0 0 0 0 0 0 0 0 0 -2.4506 -2.5825 1.3791 H 0 0 0 0 0 0 0 0 0 -5.1482 -0.4906 2.6133 H 0 0 0 0 0 0 0 0 0 -3.6370 0.1245 3.3247 H 0 0 0 0 0 0 0 0 0 -4.4326 1.0236 2.0106 H 0 0 0 0 0 0 0 0 0 -3.6897 -2.1525 -3.6845 H 0 0 0 0 0 0 0 0 0 -3.5273 2.0757 -3.0836 H 0 0 0 0 0 0 0 0 0 -5.1038 1.9844 -3.9387 H 0 0 0 0 0 0 0 0 0 -3.5996 2.0572 -4.8876 H 0 0 0 0 0 0 0 0 0 -5.1563 1.7852 -5.7067 H 0 0 0 0 0 0 0 0 0 1 4 1 0 2 0 0 1 34 1 0 2 0 0 2 19 1 0 2 0 0 2 20 1 0 2 0 0 3 11 1 0 2 0 0 3 15 1 0 2 0 0 3 16 1 0 2 0 0 4 5 1 0 2 0 0 4 6 1 0 2 0 0 4 7 1 0 2 0 0 5 11 1 0 2 0 0 5 12 1 0 2 0 0 5 21 1 0 2 0 0 6 8 1 0 2 0 0 6 22 1 0 2 0 0 6 23 1 0 2 0 0 7 9 1 0 2 0 0 7 24 1 0 2 0 0 7 25 1 0 2 0 0 8 10 1 0 2 0 0 8 26 1 0 2 0 0 8 27 1 0 2 0 0 9 10 1 0 2 0 0 9 28 1 0 2 0 0 9 29 1 0 2 0 0 10 30 1 0 2 0 0 10 31 1 0 2 0 0 11 32 1 0 2 0 0 11 33 1 0 2 0 0 12 13 2 0 2 0 0 12 14 1 0 2 0 0 13 17 1 0 2 0 0 13 35 1 0 2 0 0 14 18 2 0 2 0 0 14 36 1 0 2 0 0 15 37 1 0 2 0 0 15 38 1 0 2 0 0 15 39 1 0 2 0 0 16 40 1 0 2 0 0 16 41 1 0 2 0 0 16 42 1 0 2 0 0 17 19 2 0 2 0 0 17 43 1 0 2 0 0 18 19 1 0 2 0 0 18 44 1 0 2 0 0 20 45 1 0 2 0 0 20 46 1 0 2 0 0 20 47 1 0 2 0 0 M END > VENLAFAXINE > 686 $$$$ edesign 65 68 0 0 0 0 0 0 0 0999 V2000 -9.6685 -9.3732 -6.3183 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5998 -1.9497 -2.5517 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9821 -2.5549 -6.1788 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2542 -4.9507 -7.2076 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8487 -0.1691 -3.2734 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1054 -0.1483 -1.2305 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2694 1.0123 -2.6471 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3344 -2.7132 -7.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6709 -3.8943 -5.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5655 -3.6113 -7.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9020 -4.7925 -5.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7311 -1.7860 -6.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4351 -1.3691 -4.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1321 -0.5683 -4.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4437 -5.6818 -7.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1295 -0.8678 -2.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8234 1.0052 -1.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4632 -7.0021 -6.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6112 -5.0878 -7.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0464 2.0896 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6424 -7.7225 -6.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7860 -5.8127 -7.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8019 -7.1289 -7.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8963 3.2034 -1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2782 1.8352 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5779 3.1898 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3032 0.9004 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 3.6045 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6193 1.3202 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9153 2.6708 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5524 -1.7360 -8.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4986 -3.1660 -8.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8494 -4.3217 -6.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3805 -3.8222 -4.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8559 -3.6834 -8.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3870 -3.1839 -7.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7378 -4.3396 -5.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6840 -5.7696 -5.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9138 -2.4019 -6.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8309 -0.8966 -6.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2524 -0.7532 -4.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3352 -2.2585 -4.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2320 0.3212 -5.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3148 -1.1842 -5.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5582 -7.4655 -6.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6000 -4.0598 -8.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9701 -0.1109 0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 -1.6203 0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5636 1.6731 0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0852 2.4969 -0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6936 -5.3510 -8.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7221 -7.6935 -7.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3791 3.6198 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8576 2.7960 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0576 3.9877 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 3.9195 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0725 -0.1547 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1295 4.6588 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4176 0.5928 -0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9449 2.9970 -0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 17 2 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 8 18 2 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 48 1 0 0 0 0 20 24 2 0 0 0 0 20 49 1 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 27 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 26 2 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 61 1 0 0 0 0 30 32 2 0 0 0 0 30 62 1 0 0 0 0 31 33 2 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > NEFAZODONE > 687 $$$$ edesign 29 31 0 0 0 0 0 0 0 0 0 -0.0174 1.4332 0.0099 O 0 0 0 0 0 0 0 0 0 0.8301 4.1958 0.4107 O 0 0 0 0 0 0 0 0 0 -4.4764 -3.1153 -2.4125 O 0 0 0 0 0 0 0 0 0 -1.1397 -0.5136 -0.7615 N 0 0 0 0 0 0 0 0 0 -1.4773 -2.8367 0.1549 N 0 0 0 0 0 0 0 0 0 -2.7801 -0.5978 -2.1933 N 0 0 0 0 0 0 0 0 0 -3.2272 -4.0347 -0.8046 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.3184 -0.4407 -0.6698 C 0 0 0 0 0 0 0 0 0 2.0444 0.8904 -0.9828 C 0 0 0 0 0 0 0 0 0 1.3576 1.8735 -0.0008 C 0 0 0 0 0 0 0 0 0 1.4593 3.3100 -0.5175 C 0 0 0 0 0 0 0 0 0 -1.7106 -1.7421 -0.6313 C 0 0 0 0 0 0 0 0 0 -1.8277 0.1591 -1.7280 C 0 0 0 0 0 0 0 0 0 -2.7550 -1.7877 -1.5508 C 0 0 0 0 0 0 0 0 0 -3.5482 -3.0163 -1.6257 C 0 0 0 0 0 0 0 0 0 -2.2409 -3.9383 0.0436 C 0 0 0 0 0 0 0 0 0 -0.0379 -0.3809 1.0240 H 0 0 0 0 0 0 0 0 0 1.9124 -1.0477 0.0135 H 0 0 0 0 0 0 0 0 0 1.1139 -0.9891 -1.5893 H 0 0 0 0 0 0 0 0 0 3.1107 0.8109 -0.7714 H 0 0 0 0 0 0 0 0 0 1.8755 1.1918 -2.0166 H 0 0 0 0 0 0 0 0 0 1.7950 1.7905 0.9941 H 0 0 0 0 0 0 0 0 0 0.9622 3.3843 -1.4847 H 0 0 0 0 0 0 0 0 0 2.5088 3.5835 -0.6265 H 0 0 0 0 0 0 0 0 0 -1.6153 1.1655 -2.0573 H 0 0 0 0 0 0 0 0 0 -0.7529 -2.8184 0.7997 H 0 0 0 0 0 0 0 0 0 0.9164 5.0880 0.0481 H 0 0 0 0 0 0 0 0 0 -2.0248 -4.7825 0.6817 H 0 0 0 0 0 0 0 0 0 1 8 1 0 2 0 0 1 11 1 0 2 0 0 2 12 1 0 2 0 0 2 28 1 0 2 0 0 3 16 2 0 2 0 0 8 4 1 0 2 0 0 4 13 1 0 2 0 0 4 14 1 0 2 0 0 5 13 1 0 2 0 0 5 17 1 0 2 0 0 5 27 1 0 2 0 0 6 14 2 0 2 0 0 6 15 1 0 2 0 0 7 16 1 0 2 0 0 7 17 2 0 2 0 0 8 9 1 0 2 0 0 8 18 1 0 2 0 0 9 10 1 0 2 0 0 9 19 1 0 2 0 0 9 20 1 0 2 0 0 10 11 1 0 2 0 0 10 21 1 0 2 0 0 10 22 1 0 2 0 0 11 12 1 0 2 0 0 11 23 1 0 2 0 0 12 24 1 0 2 0 0 12 25 1 0 2 0 0 13 15 2 0 2 0 0 14 26 1 0 2 0 0 15 16 1 0 2 0 0 17 29 1 0 2 0 0 M END > DIDANOSINE > 688 $$$$ edesign 65 69 0 0 0 0 0 0 0 0999 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0145 1.2148 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2303 1.9984 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 1.9653 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1498 3.4020 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4826 1.3722 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5701 1.2581 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2374 3.3442 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0799 4.0226 0.0249 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2641 4.1234 0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6012 2.1627 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5992 -0.0896 0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6095 1.8885 0.0294 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1238 5.4231 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4576 3.5536 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8312 1.6040 -0.0338 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1339 6.1124 1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1516 6.1251 -1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5900 4.3522 -0.0188 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1009 5.4326 2.4081 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1774 7.4947 1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1950 7.5054 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1189 5.7611 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2193 4.1888 -1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 8.1909 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2416 6.5525 -0.7118 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9655 5.5181 -1.5982 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2532 9.5412 0.0560 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1914 6.6734 -2.2362 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9711 7.7488 -2.8542 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6104 8.2368 -4.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4124 9.3430 -4.6933 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6402 7.7858 -4.6288 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8210 9.6937 -5.9869 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4034 10.5698 -3.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5833 10.2540 -6.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9749 10.6148 -8.2774 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7590 10.4680 -6.7395 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8697 9.3602 -9.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8231 11.6074 -8.9507 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7899 7.2860 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0528 5.4818 -1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5642 0.2953 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1657 3.8961 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4469 -0.5550 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1390 5.5919 -2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1856 8.0313 2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2166 8.0511 -2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1840 5.8539 -0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9924 6.1111 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9214 3.3551 -1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4566 4.0356 -2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2485 6.4351 -2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7470 8.1095 -2.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4390 9.0082 -4.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8807 9.5225 -6.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9835 11.3699 -4.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3768 10.9046 -3.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8434 10.3089 -2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9805 11.0328 -8.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2403 8.6237 -8.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4296 9.6211 -10.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8641 8.9422 -9.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9489 12.3694 -8.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7284 11.1793 -9.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 43 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 45 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 46 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 21 25 2 0 0 0 0 21 47 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 26 41 1 0 0 0 0 27 29 1 0 0 0 0 27 42 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 55 1 0 0 0 0 34 36 1 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 60 1 0 0 0 0 39 61 1 0 0 0 0 39 62 1 0 0 0 0 39 63 1 0 0 0 0 40 64 1 0 0 0 0 40 65 1 0 0 0 0 M END > ALATROFLOXACIN > DISCONTINUED > 689 $$$$ edesign 32 33 0 0 0 0 0 0 0 0 0 -0.8365 6.1397 0.3513 F 0 0 0 0 0 0 0 0 0 -2.8599 6.1677 1.4116 F 0 0 0 0 0 0 0 0 0 -2.7600 6.3469 -0.8638 F 0 0 0 0 0 0 0 0 0 1.5374 3.0298 -0.0383 O 0 0 0 0 0 0 0 0 0 -0.9985 -0.6834 0.0538 O 0 0 0 0 0 0 0 0 0 -5.8194 3.9116 -0.0417 O 0 5 0 0 0 0 0 0 0 -4.6617 5.6650 0.1469 O 0 0 0 0 0 0 0 0 0 -0.0162 1.3435 0.0094 N 0 0 0 0 0 0 0 0 0 1.2524 -0.4911 0.0198 N 0 0 0 0 0 0 0 0 0 -4.7321 4.4531 0.0483 N 0 3 0 0 0 0 0 0 0 2.1650 0.6649 -0.0104 C 0 0 0 0 0 0 0 0 0 1.2293 1.8575 -0.0156 C 0 0 0 0 0 0 0 0 0 3.0527 0.6826 1.2356 C 0 0 0 0 0 0 0 0 0 3.0179 0.6443 -1.2805 C 0 0 0 0 0 0 0 0 0 0.0023 0.0058 0.0295 C 0 0 0 0 0 0 0 0 0 -1.1867 2.1152 0.0193 C 0 0 0 0 0 0 0 0 0 -1.1079 3.4965 0.1311 C 0 0 0 0 0 0 0 0 0 -2.4266 1.4998 -0.0885 C 0 0 0 0 0 0 0 0 0 -2.2629 4.2543 0.1401 C 0 0 0 0 0 0 0 0 0 -3.4964 3.6383 0.0379 C 0 0 0 0 0 0 0 0 0 -3.5778 2.2626 -0.0790 C 0 0 0 0 0 0 0 0 0 -2.1783 5.7540 0.2620 C 0 0 0 0 0 0 0 0 0 1.5038 -1.4279 0.0300 H 0 0 0 0 0 0 0 0 0 3.6621 -0.2208 1.2604 H 0 0 0 0 0 0 0 0 0 3.7016 1.5579 1.2071 H 0 0 0 0 0 0 0 0 0 2.4268 0.7232 2.1271 H 0 0 0 0 0 0 0 0 0 2.3676 0.6582 -2.1551 H 0 0 0 0 0 0 0 0 0 3.6670 1.5199 -1.2964 H 0 0 0 0 0 0 0 0 0 3.6268 -0.2596 -1.2946 H 0 0 0 0 0 0 0 0 0 -0.1447 3.9783 0.2114 H 0 0 0 0 0 0 0 0 0 -2.4907 0.4256 -0.1801 H 0 0 0 0 0 0 0 0 0 -4.5425 1.7845 -0.1628 H 0 0 0 0 0 0 0 0 0 1 22 1 0 2 0 0 2 22 1 0 2 0 0 3 22 1 0 2 0 0 4 12 2 0 2 0 0 5 15 2 0 2 0 0 6 10 1 0 2 0 0 7 10 2 0 2 0 0 8 12 1 0 2 0 0 8 15 1 0 2 0 0 8 16 1 0 2 0 0 9 11 1 0 2 0 0 9 15 1 0 2 0 0 9 23 1 0 2 0 0 10 20 1 0 2 0 0 11 12 1 0 2 0 0 11 13 1 0 2 0 0 11 14 1 0 2 0 0 13 24 1 0 2 0 0 13 25 1 0 2 0 0 13 26 1 0 2 0 0 14 27 1 0 2 0 0 14 28 1 0 2 0 0 14 29 1 0 2 0 0 16 17 2 0 2 0 0 16 18 1 0 2 0 0 17 19 1 0 2 0 0 17 30 1 0 2 0 0 18 21 2 0 2 0 0 18 31 1 0 2 0 0 19 20 2 0 2 0 0 19 22 1 0 2 0 0 20 21 1 0 2 0 0 21 32 1 0 2 0 0 M END > NILUTAMIDE > 690 $$$$ edesign 63 66 0 0 0 0 0 0 0 0 0 0.4179 -6.5412 4.5031 O 0 0 0 0 0 0 0 0 0 1.0279 3.4149 0.0110 O 0 0 0 0 0 0 0 0 0 -0.0979 1.4959 -0.0987 N 0 0 0 0 0 0 0 0 0 2.5458 -6.8135 3.9375 N 0 0 0 0 0 0 0 0 0 -0.0087 -4.0787 1.1331 C 0 0 0 0 0 0 0 0 0 1.0844 -4.4882 2.1573 C 0 0 0 0 0 0 0 0 0 -0.1533 -2.5712 1.2195 C 0 0 0 0 0 0 0 0 0 1.1787 -1.9585 0.7543 C 0 0 0 0 0 0 0 0 0 1.0714 -0.4376 0.8341 C 0 0 0 0 0 0 0 0 0 0.9188 -6.0006 2.2611 C 0 0 0 0 0 0 0 0 0 2.4134 -3.9859 1.6285 C 0 0 0 0 0 0 0 0 0 2.3456 -2.4495 1.6039 C 0 0 0 0 0 0 0 0 0 -1.2110 -4.8946 1.6208 C 0 0 0 0 0 0 0 0 0 -1.2836 -2.0882 0.3116 C 0 0 0 0 0 0 0 0 0 -0.5791 -6.2694 1.9713 C 0 0 0 0 0 0 0 0 0 -0.0465 0.0353 -0.0979 C 0 0 0 0 0 0 0 0 0 -1.3749 -0.5598 0.3647 C 0 0 0 0 0 0 0 0 0 0.7911 -3.8418 3.5126 C 0 0 0 0 0 0 0 0 0 0.7406 -0.0278 2.2706 C 0 0 0 0 0 0 0 0 0 2.3655 0.2139 0.4260 C 0 0 0 0 0 0 0 0 0 1.2749 -6.4709 3.6478 C 0 0 0 0 0 0 0 0 0 2.3411 1.4820 0.0085 C 0 0 0 0 0 0 0 0 0 1.0535 2.1996 -0.0257 C 0 0 0 0 0 0 0 0 0 2.8921 -7.2707 5.2855 C 0 0 0 0 0 0 0 0 0 2.0851 -8.5266 5.6211 C 0 0 0 0 0 0 0 0 0 4.3864 -7.5933 5.3465 C 0 0 0 0 0 0 0 0 0 2.5663 -6.1698 6.2969 C 0 0 0 0 0 0 0 0 0 0.2824 -4.3747 0.1253 H 0 0 0 0 0 0 0 0 0 -0.3499 -2.2804 2.2514 H 0 0 0 0 0 0 0 0 0 1.3591 -2.2471 -0.2812 H 0 0 0 0 0 0 0 0 0 1.5424 -6.5006 1.5200 H 0 0 0 0 0 0 0 0 0 3.2204 -4.3108 2.2853 H 0 0 0 0 0 0 0 0 0 2.5788 -4.3659 0.6204 H 0 0 0 0 0 0 0 0 0 3.2759 -2.0580 1.1924 H 0 0 0 0 0 0 0 0 0 2.2247 -2.0814 2.6227 H 0 0 0 0 0 0 0 0 0 -1.6543 -4.4372 2.5053 H 0 0 0 0 0 0 0 0 0 -1.9517 -5.0014 0.8283 H 0 0 0 0 0 0 0 0 0 -1.0856 -2.4039 -0.7127 H 0 0 0 0 0 0 0 0 0 -2.2269 -2.5193 0.6467 H 0 0 0 0 0 0 0 0 0 -0.6803 -6.9533 1.1286 H 0 0 0 0 0 0 0 0 0 -1.0616 -6.6887 2.8542 H 0 0 0 0 0 0 0 0 0 0.1564 -0.3171 -1.1092 H 0 0 0 0 0 0 0 0 0 -2.1753 -0.2193 -0.2921 H 0 0 0 0 0 0 0 0 0 -1.5804 -0.2421 1.3869 H 0 0 0 0 0 0 0 0 0 -0.1942 -4.1544 3.8586 H 0 0 0 0 0 0 0 0 0 1.5456 -4.1537 4.2348 H 0 0 0 0 0 0 0 0 0 0.8128 -2.7568 3.4101 H 0 0 0 0 0 0 0 0 0 1.5302 -0.3730 2.9379 H 0 0 0 0 0 0 0 0 0 0.6635 1.0579 2.3301 H 0 0 0 0 0 0 0 0 0 -0.2076 -0.4762 2.5671 H 0 0 0 0 0 0 0 0 0 3.2955 -0.3335 0.4704 H 0 0 0 0 0 0 0 0 0 -0.9501 1.9558 -0.1550 H 0 0 0 0 0 0 0 0 0 3.2513 1.9748 -0.3001 H 0 0 0 0 0 0 0 0 0 3.2313 -6.7573 3.2534 H 0 0 0 0 0 0 0 0 0 2.3172 -9.3109 4.9006 H 0 0 0 0 0 0 0 0 0 2.3427 -8.8668 6.6241 H 0 0 0 0 0 0 0 0 0 1.0205 -8.2967 5.5776 H 0 0 0 0 0 0 0 0 0 4.9613 -6.6987 5.1075 H 0 0 0 0 0 0 0 0 0 4.6441 -7.9335 6.3495 H 0 0 0 0 0 0 0 0 0 4.6185 -8.3776 4.6260 H 0 0 0 0 0 0 0 0 0 1.5017 -5.9400 6.2534 H 0 0 0 0 0 0 0 0 0 2.8239 -6.5100 7.2999 H 0 0 0 0 0 0 0 0 0 3.1412 -5.2752 6.0578 H 0 0 0 0 0 0 0 0 0 1 21 2 0 2 0 0 2 23 2 0 2 0 0 3 16 1 0 2 0 0 3 23 1 0 2 0 0 3 52 1 0 2 0 0 4 21 1 0 2 0 0 4 24 1 0 2 0 0 4 54 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 13 1 0 2 0 0 5 28 1 0 2 0 0 6 10 1 0 2 0 0 6 11 1 0 2 0 0 6 18 1 0 2 0 0 7 8 1 0 2 0 0 7 14 1 0 2 0 0 7 29 1 0 2 0 0 8 9 1 0 2 0 0 8 12 1 0 2 0 0 8 30 1 0 2 0 0 9 16 1 0 2 0 0 9 19 1 0 2 0 0 9 20 1 0 2 0 0 10 15 1 0 2 0 0 10 21 1 0 2 0 0 10 31 1 0 2 0 0 11 12 1 0 2 0 0 11 32 1 0 2 0 0 11 33 1 0 2 0 0 12 34 1 0 2 0 0 12 35 1 0 2 0 0 13 15 1 0 2 0 0 13 36 1 0 2 0 0 13 37 1 0 2 0 0 14 17 1 0 2 0 0 14 38 1 0 2 0 0 14 39 1 0 2 0 0 15 40 1 0 2 0 0 15 41 1 0 2 0 0 16 17 1 0 2 0 0 16 42 1 0 2 0 0 17 43 1 0 2 0 0 17 44 1 0 2 0 0 18 45 1 0 2 0 0 18 46 1 0 2 0 0 18 47 1 0 2 0 0 19 48 1 0 2 0 0 19 49 1 0 2 0 0 19 50 1 0 2 0 0 20 22 2 0 2 0 0 20 51 1 0 2 0 0 22 23 1 0 2 0 0 22 53 1 0 2 0 0 24 25 1 0 2 0 0 24 26 1 0 2 0 0 24 27 1 0 2 0 0 25 55 1 0 2 0 0 25 56 1 0 2 0 0 25 57 1 0 2 0 0 26 58 1 0 2 0 0 26 59 1 0 2 0 0 26 60 1 0 2 0 0 27 61 1 0 2 0 0 27 62 1 0 2 0 0 27 63 1 0 2 0 0 M END > FINASTERIDE > 691 $$$$ edesign 58 59 0 0 0 0 0 0 0 0999 -0.3796 2.9158 -0.7209 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4855 1.6240 -1.4228 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7304 3.4144 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 3.5652 -0.7696 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9341 1.5074 -1.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4822 1.5868 -2.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1362 3.4539 0.1982 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3893 2.9997 -2.0207 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9858 2.5832 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9514 1.9027 0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3135 2.7956 -0.3836 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7188 4.5320 0.3295 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1933 2.5378 -2.8007 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7888 2.1273 1.8253 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2607 3.2618 0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5541 0.4972 -3.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4719 3.1225 -1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7002 0.8579 0.2629 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6050 5.0745 -0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7723 3.5875 -3.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8537 1.5432 1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3207 3.8559 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3149 -0.0024 1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7118 4.6924 -1.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 5.5877 -2.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8013 5.1134 -3.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1074 -1.1077 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7555 5.6820 -2.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2740 0.8079 -0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9515 1.0527 -2.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5529 0.9422 -1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9900 4.3032 -0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1345 2.0770 -1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0082 2.1974 -1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 0.4733 -4.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6089 5.4905 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0104 5.4006 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7394 3.2503 -3.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3363 3.2414 -4.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 0.9807 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7032 0.8612 0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8338 2.0467 2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5660 4.5039 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2268 3.3675 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9868 0.5866 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5397 -0.4498 1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3970 4.0353 -2.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8493 5.2403 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 6.6771 -2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0533 5.1906 -2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3862 5.5128 -4.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8289 5.4564 -3.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5688 -1.7535 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4355 -1.6967 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8826 -0.6603 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3217 6.2779 -3.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0703 6.3391 -1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6181 5.1341 -2.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 29 1 0 0 0 0 3 9 1 0 0 0 0 3 12 2 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 19 1 0 0 0 0 5 8 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 13 2 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 32 1 0 0 0 0 8 20 1 0 0 0 0 8 17 1 0 0 0 0 9 21 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 22 1 0 0 0 0 11 34 1 0 0 0 0 16 35 1 0 0 0 0 18 23 1 0 0 0 0 19 25 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 26 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 27 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 28 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 M END > PERINDOPRIL > 692 $$$$ edesign 31 31 0 0 0 0 0 0 0 0999 V2000 -0.0176 1.4478 0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5300 -0.5302 -1.2257 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1995 1.5436 -0.0107 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9191 0.2861 -3.2523 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1208 3.4844 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6427 -0.6470 -2.2088 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4136 -2.0361 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1352 -0.1312 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 -2.6547 1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7896 -2.7959 -0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0062 -4.0329 1.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7715 -4.1741 -0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3776 -4.7924 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1391 2.1368 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3481 -0.2767 -2.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9701 -0.1109 0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6518 -0.6256 -2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0716 0.9494 -1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5154 -2.0613 1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3165 -2.3128 -1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4827 -4.5161 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2843 -4.7677 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3632 -5.8691 0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2743 3.9579 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 3.9808 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9852 -1.0963 -1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2321 -0.4643 -2.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 16 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 17 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > FELBAMATE > 693 $$$$ edesign 47 48 0 0 0 0 0 0 0 0999 3.2480 -5.0604 -1.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5239 -4.5146 -1.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7986 -3.2629 -1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2391 -4.3579 -1.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4846 -3.0627 -0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7826 -2.5074 -0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0281 -1.2117 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0195 -0.5094 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7432 -1.0556 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4682 -2.3066 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0816 -2.8788 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5971 -2.8522 -1.3446 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7570 -3.7469 -1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3584 -3.9599 -2.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1272 -1.4930 -1.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5209 -5.1923 -3.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0923 -5.3948 -4.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5608 -5.5607 -5.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1482 -5.7688 -6.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2231 -7.2680 -7.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5561 -5.1709 -6.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 -5.0838 -7.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0555 -6.0541 -2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3067 -5.0934 -2.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7923 -2.8528 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 -4.7937 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0123 -0.7759 -0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 0.4860 0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9607 -0.4772 0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1481 -3.9076 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4842 -2.2837 0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4390 -4.7053 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5007 -3.2983 -0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6573 -3.1109 -3.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 -1.4333 -2.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7966 -1.2567 -0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3025 -0.7805 -1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2220 -6.0413 -2.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8445 -7.7561 -6.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6581 -7.4221 -8.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2201 -7.6940 -7.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5028 -4.1028 -6.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9911 -5.3250 -7.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1775 -5.6589 -6.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2731 -5.5097 -7.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7110 -5.2379 -8.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2227 -4.0157 -7.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 24 1 0 0 0 0 3 6 2 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 2 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 18 3 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 M END > TERBINAFINE > 694 $$$$ edesign 28 29 0 0 0 0 0 0 0 0 0 -0.0174 1.4332 0.0099 O 0 0 0 0 0 0 0 0 0 0.8301 4.1958 0.4107 O 0 0 0 0 0 0 0 0 0 -0.5875 0.7340 -2.5086 O 0 0 0 0 0 0 0 0 0 -1.1397 -0.5136 -0.7615 N 0 0 0 0 0 0 0 0 0 -2.3822 -0.5263 -2.7342 N 0 0 0 0 0 0 0 0 0 -4.2885 -1.8664 -2.9746 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.3184 -0.4407 -0.6698 C 0 0 0 0 0 0 0 0 0 2.0444 0.8904 -0.9828 C 0 0 0 0 0 0 0 0 0 1.3576 1.8735 -0.0008 C 0 0 0 0 0 0 0 0 0 1.4593 3.3100 -0.5175 C 0 0 0 0 0 0 0 0 0 -1.9849 -1.4192 -0.1938 C 0 0 0 0 0 0 0 0 0 -1.3516 -0.0805 -2.0178 C 0 0 0 0 0 0 0 0 0 -3.0369 -1.8824 -0.9095 C 0 0 0 0 0 0 0 0 0 -3.2279 -1.4127 -2.2252 C 0 0 0 0 0 0 0 0 0 -0.0379 -0.3809 1.0240 H 0 0 0 0 0 0 0 0 0 1.9124 -1.0477 0.0135 H 0 0 0 0 0 0 0 0 0 1.1139 -0.9891 -1.5893 H 0 0 0 0 0 0 0 0 0 3.1107 0.8109 -0.7714 H 0 0 0 0 0 0 0 0 0 1.8755 1.1918 -2.0166 H 0 0 0 0 0 0 0 0 0 1.7950 1.7905 0.9941 H 0 0 0 0 0 0 0 0 0 0.9622 3.3843 -1.4847 H 0 0 0 0 0 0 0 0 0 2.5088 3.5835 -0.6265 H 0 0 0 0 0 0 0 0 0 -1.8172 -1.7642 0.8158 H 0 0 0 0 0 0 0 0 0 -3.7190 -2.6008 -0.4793 H 0 0 0 0 0 0 0 0 0 0.9164 5.0880 0.0481 H 0 0 0 0 0 0 0 0 0 -4.4197 -1.5382 -3.8779 H 0 0 0 0 0 0 0 0 0 -4.9052 -2.5145 -2.5997 H 0 0 0 0 0 0 0 0 0 1 7 1 0 2 0 0 1 10 1 0 2 0 0 2 11 1 0 2 0 0 2 26 1 0 2 0 0 3 13 2 0 2 0 0 7 4 1 0 2 0 0 4 12 1 0 2 0 0 4 13 1 0 2 0 0 5 13 1 0 2 0 0 5 15 2 0 2 0 0 6 15 1 0 2 0 0 6 27 1 0 2 0 0 6 28 1 0 2 0 0 7 8 1 0 2 0 0 7 16 1 0 2 0 0 8 9 1 0 2 0 0 8 17 1 0 2 0 0 8 18 1 0 2 0 0 9 10 1 0 2 0 0 9 19 1 0 2 0 0 9 20 1 0 2 0 0 10 11 1 0 2 0 0 10 21 1 0 2 0 0 11 22 1 0 2 0 0 11 23 1 0 2 0 0 12 14 2 0 2 0 0 12 24 1 0 2 0 0 14 15 1 0 2 0 0 14 25 1 0 2 0 0 M END > ZALCITABINE > DISCONTINUED > 695 $$$$ edesign 61 63 0 0 0 0 0 0 0 0 0 2.3014 0.9240 -6.8652 Cl 0 0 0 0 0 0 0 0 0 -1.0498 -6.9582 9.7972 F 0 0 0 0 0 0 0 0 0 1.0117 1.2847 -0.0212 O 0 0 0 0 0 0 0 0 0 -0.6714 -5.7155 4.4757 O 0 0 0 0 0 0 0 0 0 -2.3345 0.1597 -2.6991 O 0 0 0 0 0 0 0 0 0 -3.2474 0.8022 -4.9351 O 0 0 0 0 0 0 0 0 0 0.3145 -2.0418 1.4459 N 0 0 0 0 0 0 0 0 0 -0.1715 -0.1053 -2.2672 N 0 0 0 0 0 0 0 0 0 -0.1197 1.5001 -8.4826 N 0 0 0 0 0 0 0 0 0 -0.4480 -0.4474 -0.8698 C 0 0 0 0 0 0 0 0 0 0.7785 -0.1251 -0.0106 C 0 0 0 0 0 0 0 0 0 -0.7529 -1.9445 -0.7590 C 0 0 0 0 0 0 0 0 0 0.5238 -0.5902 1.4245 C 0 0 0 0 0 0 0 0 0 -0.9276 -2.3146 0.7151 C 0 0 0 0 0 0 0 0 0 0.0706 -2.4126 2.8463 C 0 0 0 0 0 0 0 0 0 -0.2513 -3.9060 2.9298 C 0 0 0 0 0 0 0 0 0 -1.1878 0.1833 -3.1041 C 0 0 0 0 0 0 0 0 0 -0.3707 -4.3206 4.3977 C 0 0 0 0 0 0 0 0 0 2.4197 1.4717 0.1356 C 0 0 0 0 0 0 0 0 0 -0.9100 0.5272 -4.5084 C 0 0 0 0 0 0 0 0 0 -1.9666 0.8281 -5.3820 C 0 0 0 0 0 0 0 0 0 0.4084 0.5607 -4.9752 C 0 0 0 0 0 0 0 0 0 -0.7649 -6.0240 5.7964 C 0 0 0 0 0 0 0 0 0 -1.6982 1.1508 -6.7000 C 0 0 0 0 0 0 0 0 0 0.6647 0.8829 -6.2878 C 0 0 0 0 0 0 0 0 0 -0.3863 1.1761 -7.1562 C 0 0 0 0 0 0 0 0 0 -1.0517 -7.3236 6.1870 C 0 0 0 0 0 0 0 0 0 -0.5681 -5.0406 6.7546 C 0 0 0 0 0 0 0 0 0 -4.0790 1.1485 -6.0444 C 0 0 0 0 0 0 0 0 0 -1.1465 -7.6358 7.5295 C 0 0 0 0 0 0 0 0 0 -0.6635 -5.3554 8.0964 C 0 0 0 0 0 0 0 0 0 -0.9559 -6.6518 8.4848 C 0 0 0 0 0 0 0 0 0 -1.3032 0.1280 -0.5155 H 0 0 0 0 0 0 0 0 0 1.6504 -0.6414 -0.4122 H 0 0 0 0 0 0 0 0 0 -1.6703 -2.1705 -1.3025 H 0 0 0 0 0 0 0 0 0 0.0726 -2.5166 -1.1827 H 0 0 0 0 0 0 0 0 0 -0.3625 -0.0905 1.8155 H 0 0 0 0 0 0 0 0 0 1.3839 -0.3388 2.0451 H 0 0 0 0 0 0 0 0 0 -1.1708 -3.3741 0.7965 H 0 0 0 0 0 0 0 0 0 -1.7374 -1.7240 1.1436 H 0 0 0 0 0 0 0 0 0 0.9601 -2.1989 3.4389 H 0 0 0 0 0 0 0 0 0 -0.7706 -1.8374 3.2332 H 0 0 0 0 0 0 0 0 0 0.7429 -0.0864 -2.5902 H 0 0 0 0 0 0 0 0 0 -1.1935 -4.1037 2.4186 H 0 0 0 0 0 0 0 0 0 0.5466 -4.4768 2.4547 H 0 0 0 0 0 0 0 0 0 -1.1686 -3.7498 4.8728 H 0 0 0 0 0 0 0 0 0 0.5715 -4.1229 4.9089 H 0 0 0 0 0 0 0 0 0 2.7415 1.0334 1.0803 H 0 0 0 0 0 0 0 0 0 2.9445 0.9865 -0.6874 H 0 0 0 0 0 0 0 0 0 2.6472 2.5377 0.1334 H 0 0 0 0 0 0 0 0 0 1.2247 0.3342 -4.3053 H 0 0 0 0 0 0 0 0 0 -2.5089 1.3829 -7.3748 H 0 0 0 0 0 0 0 0 0 -1.2011 -8.0912 5.4421 H 0 0 0 0 0 0 0 0 0 -0.3400 -4.0293 6.4519 H 0 0 0 0 0 0 0 0 0 -0.8493 1.7079 -9.0872 H 0 0 0 0 0 0 0 0 0 0.7957 1.5182 -8.8029 H 0 0 0 0 0 0 0 0 0 -5.1233 1.1408 -5.7320 H 0 0 0 0 0 0 0 0 0 -3.8137 2.1439 -6.4006 H 0 0 0 0 0 0 0 0 0 -3.9345 0.4249 -6.8467 H 0 0 0 0 0 0 0 0 0 -1.3698 -8.6476 7.8339 H 0 0 0 0 0 0 0 0 0 -0.5104 -4.5899 8.8426 H 0 0 0 0 0 0 0 0 0 1 25 1 0 2 0 0 2 32 1 0 2 0 0 11 3 1 0 2 0 0 3 19 1 0 2 0 0 4 18 1 0 2 0 0 4 23 1 0 2 0 0 5 17 2 0 2 0 0 6 21 1 0 2 0 0 6 29 1 0 2 0 0 7 13 1 0 2 0 0 7 14 1 0 2 0 0 7 15 1 0 2 0 0 8 10 1 0 2 0 0 8 17 1 0 2 0 0 8 43 1 0 2 0 0 9 26 1 0 2 0 0 9 55 1 0 2 0 0 9 56 1 0 2 0 0 10 11 1 0 2 0 0 10 12 1 0 2 0 0 10 33 1 0 2 0 0 11 13 1 0 2 0 0 11 34 1 0 2 0 0 12 14 1 0 2 0 0 12 35 1 0 2 0 0 12 36 1 0 2 0 0 13 37 1 0 2 0 0 13 38 1 0 2 0 0 14 39 1 0 2 0 0 14 40 1 0 2 0 0 15 16 1 0 2 0 0 15 41 1 0 2 0 0 15 42 1 0 2 0 0 16 18 1 0 2 0 0 16 44 1 0 2 0 0 16 45 1 0 2 0 0 17 20 1 0 2 0 0 18 46 1 0 2 0 0 18 47 1 0 2 0 0 19 48 1 0 2 0 0 19 49 1 0 2 0 0 19 50 1 0 2 0 0 20 21 1 0 2 0 0 20 22 2 0 2 0 0 21 24 2 0 2 0 0 22 25 1 0 2 0 0 22 51 1 0 2 0 0 23 27 2 0 2 0 0 23 28 1 0 2 0 0 24 26 1 0 2 0 0 24 52 1 0 2 0 0 25 26 2 0 2 0 0 27 30 1 0 2 0 0 27 53 1 0 2 0 0 28 31 2 0 2 0 0 28 54 1 0 2 0 0 29 57 1 0 2 0 0 29 58 1 0 2 0 0 29 59 1 0 2 0 0 30 32 2 0 2 0 0 30 60 1 0 2 0 0 31 32 1 0 2 0 0 31 61 1 0 2 0 0 M END > CISAPRIDE > DISCONTINUED > 696 $$$$ edesign 35 36 0 0 0 0 0 0 0 0 0 2.2904 3.9206 -1.1047 O 0 0 0 0 0 0 0 0 0 -0.6069 4.0540 2.2439 O 0 0 0 0 0 0 0 0 0 -5.6499 -0.0673 -1.8239 O 0 0 0 0 0 0 0 0 0 -2.0598 0.4759 -4.3618 O 0 0 0 0 0 0 0 0 0 0.0348 1.4643 -0.0282 N 0 0 0 0 0 0 0 0 0 -2.2784 0.1044 -0.8840 N 0 0 0 0 0 0 0 0 0 0.8435 4.0463 0.5687 N 0 0 0 0 0 0 0 0 0 -3.8885 0.2273 -3.1356 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -1.4423 -0.4786 0.1739 C 0 0 0 0 0 0 0 0 0 1.3955 1.8479 -0.4256 C 0 0 0 0 0 0 0 0 0 -0.1466 1.9189 1.3564 C 0 0 0 0 0 0 0 0 0 0.8475 -0.5091 1.1729 C 0 0 0 0 0 0 0 0 0 -3.5805 -0.5709 -0.8130 C 0 0 0 0 0 0 0 0 0 -1.6698 -0.2816 -2.1636 C 0 0 0 0 0 0 0 0 0 1.5417 3.3450 -0.3446 C 0 0 0 0 0 0 0 0 0 0.0135 3.4154 1.4213 C 0 0 0 0 0 0 0 0 0 -4.4465 -0.1193 -1.9598 C 0 0 0 0 0 0 0 0 0 -2.5530 0.1674 -3.2983 C 0 0 0 0 0 0 0 0 0 0.4044 -0.3957 -0.9322 H 0 0 0 0 0 0 0 0 0 -1.8154 -0.1617 1.1478 H 0 0 0 0 0 0 0 0 0 -1.4779 -1.5659 0.1074 H 0 0 0 0 0 0 0 0 0 2.1156 1.3761 0.2429 H 0 0 0 0 0 0 0 0 0 1.5810 1.5199 -1.4484 H 0 0 0 0 0 0 0 0 0 -1.1440 1.6454 1.7005 H 0 0 0 0 0 0 0 0 0 0.5997 1.4459 1.9946 H 0 0 0 0 0 0 0 0 0 0.3692 -0.2324 2.1124 H 0 0 0 0 0 0 0 0 0 0.9359 -1.5940 1.1159 H 0 0 0 0 0 0 0 0 0 1.8399 -0.0607 1.1246 H 0 0 0 0 0 0 0 0 0 -3.4339 -1.6494 -0.8715 H 0 0 0 0 0 0 0 0 0 -4.0677 -0.3217 0.1298 H 0 0 0 0 0 0 0 0 0 -0.6913 0.1895 -2.2569 H 0 0 0 0 0 0 0 0 0 -1.5557 -1.3650 -2.1992 H 0 0 0 0 0 0 0 0 0 0.9390 5.0106 0.6130 H 0 0 0 0 0 0 0 0 0 -4.4514 0.5212 -3.8688 H 0 0 0 0 0 0 0 0 0 1 16 2 0 2 0 0 2 17 2 0 2 0 0 3 18 2 0 2 0 0 4 19 2 0 2 0 0 5 9 1 0 2 0 0 5 11 1 0 2 0 0 5 12 1 0 2 0 0 6 10 1 0 2 0 0 6 14 1 0 2 0 0 6 15 1 0 2 0 0 7 16 1 0 2 0 0 7 17 1 0 2 0 0 7 34 1 0 2 0 0 8 18 1 0 2 0 0 8 19 1 0 2 0 0 8 35 1 0 2 0 0 9 10 1 0 2 0 0 9 13 1 0 2 0 0 9 20 1 0 2 0 0 10 21 1 0 2 0 0 10 22 1 0 2 0 0 11 16 1 0 2 0 0 11 23 1 0 2 0 0 11 24 1 0 2 0 0 12 17 1 0 2 0 0 12 25 1 0 2 0 0 12 26 1 0 2 0 0 13 27 1 0 2 0 0 13 28 1 0 2 0 0 13 29 1 0 2 0 0 14 18 1 0 2 0 0 14 30 1 0 2 0 0 14 31 1 0 2 0 0 15 19 1 0 2 0 0 15 32 1 0 2 0 0 15 33 1 0 2 0 0 M END > DEXRAZOXANE > 697 $$$$ edesign 60 63 0 0 0 0 0 0 0 0 0 2.4750 -5.6258 10.7597 F 0 0 0 0 0 0 0 0 0 -0.2806 1.4965 0.0676 O 0 0 0 0 0 0 0 0 0 1.0231 -0.2876 0.1002 O 0 0 0 0 0 0 0 0 0 -1.1331 -2.4001 2.2959 N 0 0 0 0 0 0 0 0 0 -2.1656 -6.0179 5.6105 N 0 0 0 0 0 0 0 0 0 -0.4418 -2.7273 3.5501 C 0 0 0 0 0 0 0 0 0 -1.2771 -0.7559 -0.1045 C 0 0 0 0 0 0 0 0 0 -0.7934 -2.2092 -0.1246 C 0 0 0 0 0 0 0 0 0 -0.1456 -2.5426 1.2207 C 0 0 0 0 0 0 0 0 0 -2.2165 -0.5612 1.0897 C 0 0 0 0 0 0 0 0 0 -1.4943 -0.9805 2.3716 C 0 0 0 0 0 0 0 0 0 -1.4193 -2.5982 4.7200 C 0 0 0 0 0 0 0 0 0 0.0860 -4.1618 3.4824 C 0 0 0 0 0 0 0 0 0 -0.1715 -4.3734 5.9585 C 0 0 0 0 0 0 0 0 0 -0.6993 -2.9390 6.0262 C 0 0 0 0 0 0 0 0 0 0.8061 -4.5025 4.7886 C 0 0 0 0 0 0 0 0 0 -2.0158 -0.4522 -1.3824 C 0 0 0 0 0 0 0 0 0 -1.9835 -3.1407 -0.3636 C 0 0 0 0 0 0 0 0 0 -0.0938 0.1678 0.0286 C 0 0 0 0 0 0 0 0 0 0.5377 -4.7090 7.2451 C 0 0 0 0 0 0 0 0 0 -1.2970 -5.3016 5.7621 C 0 0 0 0 0 0 0 0 0 -3.3068 0.0396 -1.3343 C 0 0 0 0 0 0 0 0 0 -1.4004 -0.6602 -2.6026 C 0 0 0 0 0 0 0 0 0 1.1017 -5.9595 7.4171 C 0 0 0 0 0 0 0 0 0 0.6288 -3.7643 8.2503 C 0 0 0 0 0 0 0 0 0 -3.9845 0.3181 -2.5065 C 0 0 0 0 0 0 0 0 0 -2.0781 -0.3816 -3.7748 C 0 0 0 0 0 0 0 0 0 -3.3710 0.1052 -3.7268 C 0 0 0 0 0 0 0 0 0 1.7523 -6.2684 8.5966 C 0 0 0 0 0 0 0 0 0 1.2793 -4.0708 9.4304 C 0 0 0 0 0 0 0 0 0 1.8396 -5.3247 9.6061 C 0 0 0 0 0 0 0 0 0 0.3917 -2.0400 3.6955 H 0 0 0 0 0 0 0 0 0 -0.0626 -2.3388 -0.9228 H 0 0 0 0 0 0 0 0 0 0.6868 -1.8622 1.4006 H 0 0 0 0 0 0 0 0 0 0.2235 -3.5680 1.2011 H 0 0 0 0 0 0 0 0 0 -2.5035 0.4880 1.1600 H 0 0 0 0 0 0 0 0 0 -3.1073 -1.1750 0.9561 H 0 0 0 0 0 0 0 0 0 -2.1505 -0.8187 3.2268 H 0 0 0 0 0 0 0 0 0 -0.5909 -0.3825 2.4908 H 0 0 0 0 0 0 0 0 0 -1.7954 -1.5763 4.7682 H 0 0 0 0 0 0 0 0 0 -2.2528 -3.2855 4.5745 H 0 0 0 0 0 0 0 0 0 -0.7474 -4.8491 3.3369 H 0 0 0 0 0 0 0 0 0 0.7825 -4.2537 2.6489 H 0 0 0 0 0 0 0 0 0 0.1341 -2.2517 6.1717 H 0 0 0 0 0 0 0 0 0 -1.3958 -2.8470 6.8597 H 0 0 0 0 0 0 0 0 0 1.1821 -5.5244 4.7404 H 0 0 0 0 0 0 0 0 0 1.6395 -3.8152 4.9341 H 0 0 0 0 0 0 0 0 0 -2.4437 -2.9035 -1.3228 H 0 0 0 0 0 0 0 0 0 -1.6395 -4.1749 -0.3714 H 0 0 0 0 0 0 0 0 0 -2.7151 -3.0071 0.4333 H 0 0 0 0 0 0 0 0 0 -3.7861 0.2060 -0.3809 H 0 0 0 0 0 0 0 0 0 -0.3901 -1.0399 -2.6401 H 0 0 0 0 0 0 0 0 0 1.0334 -6.6953 6.6295 H 0 0 0 0 0 0 0 0 0 0.1917 -2.7863 8.1131 H 0 0 0 0 0 0 0 0 0 0.4787 2.0892 0.1529 H 0 0 0 0 0 0 0 0 0 -4.9934 0.7017 -2.4689 H 0 0 0 0 0 0 0 0 0 -1.5972 -0.5437 -4.7282 H 0 0 0 0 0 0 0 0 0 -3.9006 0.3225 -4.6426 H 0 0 0 0 0 0 0 0 0 2.1922 -7.2455 8.7310 H 0 0 0 0 0 0 0 0 0 1.3501 -3.3327 10.2157 H 0 0 0 0 0 0 0 0 0 1 31 1 0 2 0 0 2 19 1 0 2 0 0 2 55 1 0 2 0 0 3 19 2 0 2 0 0 4 6 1 0 2 0 0 4 9 1 0 2 0 0 4 11 1 0 2 0 0 5 21 3 0 2 0 0 6 12 1 0 2 0 0 6 13 1 0 2 0 0 6 32 1 0 2 0 0 7 8 1 0 2 0 0 7 10 1 0 2 0 0 7 17 1 0 2 0 0 7 19 1 0 2 0 0 8 9 1 0 2 0 0 8 18 1 0 2 0 0 8 33 1 0 2 0 0 9 34 1 0 2 0 0 9 35 1 0 2 0 0 10 11 1 0 2 0 0 10 36 1 0 2 0 0 10 37 1 0 2 0 0 11 38 1 0 2 0 0 11 39 1 0 2 0 0 12 15 1 0 2 0 0 12 40 1 0 2 0 0 12 41 1 0 2 0 0 13 16 1 0 2 0 0 13 42 1 0 2 0 0 13 43 1 0 2 0 0 14 15 1 0 2 0 0 14 16 1 0 2 0 0 14 20 1 0 2 0 0 14 21 1 0 2 0 0 15 44 1 0 2 0 0 15 45 1 0 2 0 0 16 46 1 0 2 0 0 16 47 1 0 2 0 0 17 22 2 0 2 0 0 17 23 1 0 2 0 0 18 48 1 0 2 0 0 18 49 1 0 2 0 0 18 50 1 0 2 0 0 20 24 2 0 2 0 0 20 25 1 0 2 0 0 22 26 1 0 2 0 0 22 51 1 0 2 0 0 23 27 2 0 2 0 0 23 52 1 0 2 0 0 24 29 1 0 2 0 0 24 53 1 0 2 0 0 25 30 2 0 2 0 0 25 54 1 0 2 0 0 26 28 2 0 2 0 0 26 56 1 0 2 0 0 27 28 1 0 2 0 0 27 57 1 0 2 0 0 28 58 1 0 2 0 0 29 31 2 0 2 0 0 29 59 1 0 2 0 0 30 31 1 0 2 0 0 30 60 1 0 2 0 0 M END > LEVOCABASTINE > DISCONTINUED > 698 $$$$ edesign 27 26 0 0 0 0 0 0 0 0999 V2000 -0.0267 2.1157 0.0137 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 P 0 0 0 0 0 0 0 0 0 0 0 0 0.7808 -0.5374 1.3064 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5084 -0.5613 0.0134 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6948 -0.4814 -1.2156 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7558 2.4659 -1.4140 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6630 2.4358 -4.3663 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2255 2.1944 -2.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7296 2.4618 -2.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 2.1911 -1.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7553 2.4550 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2189 2.1790 -4.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0270 1.1527 -3.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7011 2.8441 -3.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9282 3.5035 -2.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2540 1.8120 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8130 2.8409 -2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1389 1.1495 -1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1872 1.7768 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9291 3.4966 0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2550 1.8052 0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6945 2.8288 -4.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0204 1.1373 -4.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1133 1.7465 -3.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9400 2.2373 -5.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2981 -0.2049 2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4502 -1.5266 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 7 12 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > AMIFOSTINE > 699 $$$$ edesign 79 84 0 0 0 0 0 0 0 0999 -0.7511 2.1018 -1.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0527 0.6742 -1.5479 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7346 2.2877 -1.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0299 -0.0605 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4137 -0.1724 -2.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 2.7189 -3.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5871 2.0320 -0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3841 -1.3717 -0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7432 0.2454 0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5517 0.1799 -3.8545 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6062 -1.3744 -2.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 2.8914 -3.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9483 2.2014 -0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4475 -2.3599 0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 1.6188 1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8135 -0.7600 1.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9380 -0.9992 -4.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.6302 -2.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 -2.0477 1.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1207 1.9131 2.6301 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2894 2.4858 0.4916 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1119 -0.6684 -6.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9253 2.8131 -2.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4007 3.2198 2.9891 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6568 3.5587 -1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5820 2.2423 -3.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7078 3.4024 2.3837 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5516 4.3054 2.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0305 3.7229 -1.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9735 4.1658 -0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9429 2.4150 -3.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7545 2.6726 2.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6635 3.1546 -2.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5510 4.9061 0.7491 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6880 4.0952 0.0473 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9630 2.8335 2.2413 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 1.8687 3.7084 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5007 5.2534 1.6167 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4262 4.7339 1.1301 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0926 2.0458 2.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0647 1.8218 1.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8083 2.7913 3.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2550 0.9919 2.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9986 1.9614 4.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9706 1.7374 3.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4894 3.2904 4.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2700 2.5037 -2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0826 2.6275 -0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5693 2.9206 -3.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1864 1.6995 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9930 3.2277 -4.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6129 2.0021 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7194 -3.3703 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5938 -0.5308 2.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1668 -1.7610 -4.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8799 -1.3726 -4.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2162 -2.8179 2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8831 0.0934 -6.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1700 -0.2950 -6.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4065 -1.5677 -6.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0267 1.6639 -4.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6402 4.2348 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5328 4.1683 2.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1601 5.2863 2.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5992 4.2950 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4489 1.9707 -4.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7280 3.2836 -2.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4876 5.1442 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7383 1.0830 3.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5548 1.2907 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4190 2.7846 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1626 3.7541 3.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1158 2.9509 4.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9007 0.0291 2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9475 0.8323 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5084 2.4925 5.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6443 0.9986 4.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 1.1461 3.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3250 2.7002 2.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 49 1 0 0 0 0 7 13 2 0 0 0 0 7 50 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 12 18 2 0 0 0 0 12 51 1 0 0 0 0 13 18 1 0 0 0 0 13 52 1 0 0 0 0 14 19 2 0 0 0 0 14 53 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 19 1 0 0 0 0 16 54 1 0 0 0 0 17 22 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 23 1 0 0 0 0 19 57 1 0 0 0 0 20 24 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 24 46 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 2 0 0 0 0 26 61 1 0 0 0 0 27 32 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 33 2 0 0 0 0 29 65 1 0 0 0 0 30 34 1 0 0 0 0 30 35 2 0 0 0 0 31 33 1 0 0 0 0 31 66 1 0 0 0 0 32 36 1 0 0 0 0 32 37 2 0 0 0 0 33 67 1 0 0 0 0 34 38 1 0 0 0 0 34 68 1 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 38 39 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 69 1 0 0 0 0 41 43 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 42 44 1 0 0 0 0 42 72 1 0 0 0 0 42 73 1 0 0 0 0 43 45 1 0 0 0 0 43 74 1 0 0 0 0 43 75 1 0 0 0 0 44 45 1 0 0 0 0 44 76 1 0 0 0 0 44 77 1 0 0 0 0 45 78 1 0 0 0 0 45 79 1 0 0 0 0 M END > CANDESARTAN CILEXETIL > 700 $$$$ edesign 31 33 0 0 0 0 0 0 0 0 0 -1.9035 -5.2559 1.0427 Cl 0 0 0 0 0 0 0 0 0 -0.0174 1.4332 0.0099 O 0 0 0 0 0 0 0 0 0 3.4424 0.7862 -0.7056 O 0 0 0 0 0 0 0 0 0 0.8301 4.1958 0.4107 O 0 0 0 0 0 0 0 0 0 -1.1397 -0.5136 -0.7615 N 0 0 0 0 0 0 0 0 0 -2.7818 -0.5928 -2.1974 N 0 0 0 0 0 0 0 0 0 -1.4904 -2.8158 0.1326 N 0 0 0 0 0 0 0 0 0 -3.2364 -3.9772 -0.8437 N 0 0 0 0 0 0 0 0 0 -4.5877 -3.0560 -2.5430 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 2.0444 0.8904 -0.9828 C 0 0 0 0 0 0 0 0 0 1.3184 -0.4407 -0.6698 C 0 0 0 0 0 0 0 0 0 1.3576 1.8735 -0.0008 C 0 0 0 0 0 0 0 0 0 1.4593 3.3100 -0.5175 C 0 0 0 0 0 0 0 0 0 -1.7160 -1.7517 -0.6311 C 0 0 0 0 0 0 0 0 0 -1.8283 0.1580 -1.7279 C 0 0 0 0 0 0 0 0 0 -2.7681 -1.7893 -1.5617 C 0 0 0 0 0 0 0 0 0 -3.5384 -2.9615 -1.6458 C 0 0 0 0 0 0 0 0 0 -2.2409 -3.8931 0.0216 C 0 0 0 0 0 0 0 0 0 -0.0379 -0.3809 1.0240 H 0 0 0 0 0 0 0 0 0 1.8760 1.1914 -2.0168 H 0 0 0 0 0 0 0 0 0 1.9124 -1.0477 0.0135 H 0 0 0 0 0 0 0 0 0 1.1139 -0.9891 -1.5893 H 0 0 0 0 0 0 0 0 0 1.7950 1.7905 0.9941 H 0 0 0 0 0 0 0 0 0 0.9622 3.3843 -1.4847 H 0 0 0 0 0 0 0 0 0 2.5088 3.5835 -0.6265 H 0 0 0 0 0 0 0 0 0 -1.6141 1.1647 -2.0553 H 0 0 0 0 0 0 0 0 0 3.7914 0.0950 -1.2849 H 0 0 0 0 0 0 0 0 0 0.9164 5.0880 0.0481 H 0 0 0 0 0 0 0 0 0 -5.1125 -3.8703 -2.5916 H 0 0 0 0 0 0 0 0 0 -4.7985 -2.3078 -3.1233 H 0 0 0 0 0 0 0 0 0 1 19 1 0 2 0 0 2 10 1 0 2 0 0 2 13 1 0 2 0 0 11 3 1 0 2 0 0 3 28 1 0 2 0 0 4 14 1 0 2 0 0 4 29 1 0 2 0 0 10 5 1 0 2 0 0 5 15 1 0 2 0 0 5 16 1 0 2 0 0 6 16 2 0 2 0 0 6 17 1 0 2 0 0 7 15 2 0 2 0 0 7 19 1 0 2 0 0 8 18 1 0 2 0 0 8 19 2 0 2 0 0 9 18 1 0 2 0 0 9 30 1 0 2 0 0 9 31 1 0 2 0 0 10 12 1 0 2 0 0 10 20 1 0 2 0 0 11 12 1 0 2 0 0 11 13 1 0 2 0 0 11 21 1 0 2 0 0 12 22 1 0 2 0 0 12 23 1 0 2 0 0 13 14 1 0 2 0 0 13 24 1 0 2 0 0 14 25 1 0 2 0 0 14 26 1 0 2 0 0 15 17 1 0 2 0 0 16 27 1 0 2 0 0 17 18 2 0 2 0 0 M END > CLADRIBINE > 701 $$$$ edesign 24 25 0 0 0 0 0 0 0 0999 V2000 1.1825 -2.5259 -3.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 -2.1479 -3.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3474 -1.7329 -2.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9352 -1.6958 -1.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 -2.0750 -1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 -2.4900 -2.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 -2.0394 -0.0214 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0925 -2.3427 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5037 -3.6706 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8555 -3.9746 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7931 -2.9590 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3838 -1.6389 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0366 -1.3297 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0339 -1.1763 -0.4102 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9923 -2.1947 -5.6120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4864 -3.3414 0.0111 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4192 -4.6677 0.1048 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4995 -2.8451 -4.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3536 -1.4382 -3.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2410 -2.7849 -2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1772 -5.0043 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1184 -0.8486 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7196 -0.2986 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6045 -4.8247 1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 2 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 17 24 1 0 0 0 0 M END > TRICLOSAN > 702 $$$$ edesign 65 69 0 0 0 0 0 0 0 0 0 -2.0705 1.5738 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-6.7980 C 0 0 0 0 0 0 0 0 0 -1.6983 3.3131 0.9931 C 0 0 0 0 0 0 0 0 0 -3.3309 0.3748 1.7091 C 0 0 0 0 0 0 0 0 0 0.7954 -0.9537 -7.5549 C 0 0 0 0 0 0 0 0 0 -1.6709 -1.1777 -8.0703 C 0 0 0 0 0 0 0 0 0 -0.2982 -0.9215 -8.5382 C 0 0 0 0 0 0 0 0 0 -0.6291 4.2434 1.5696 C 0 0 0 0 0 0 0 0 0 -1.2718 5.1932 2.5824 C 0 0 0 0 0 0 0 0 0 -0.5799 1.0594 -2.6540 H 0 0 0 0 0 0 0 0 0 0.0643 -1.8630 -3.2158 H 0 0 0 0 0 0 0 0 0 -1.1746 0.3596 -4.9097 H 0 0 0 0 0 0 0 0 0 1.1236 -0.9062 -1.1189 H 0 0 0 0 0 0 0 0 0 1.2661 0.8732 -1.2365 H 0 0 0 0 0 0 0 0 0 -0.1213 -0.5890 0.8489 H 0 0 0 0 0 0 0 0 0 -3.7661 -0.6129 -2.2963 H 0 0 0 0 0 0 0 0 0 -2.8567 0.7883 -2.9263 H 0 0 0 0 0 0 0 0 0 -3.2675 -0.8569 -4.7332 H 0 0 0 0 0 0 0 0 0 1.1904 0.6943 -4.4622 H 0 0 0 0 0 0 0 0 0 2.0815 -0.3733 -3.3522 H 0 0 0 0 0 0 0 0 0 -0.8711 -2.2275 -0.6329 H 0 0 0 0 0 0 0 0 0 -2.5111 -2.5025 -1.2677 H 0 0 0 0 0 0 0 0 0 -1.1137 -2.5312 -2.3699 H 0 0 0 0 0 0 0 0 0 2.5948 -0.8286 -5.7748 H 0 0 0 0 0 0 0 0 0 1.8942 -2.2397 -4.9396 H 0 0 0 0 0 0 0 0 0 -0.5293 2.9434 -0.7777 H 0 0 0 0 0 0 0 0 0 -1.8219 -3.3830 -5.1777 H 0 0 0 0 0 0 0 0 0 -0.2610 -3.6388 -5.9940 H 0 0 0 0 0 0 0 0 0 -0.3009 -3.0683 -4.3085 H 0 0 0 0 0 0 0 0 0 -2.9099 -1.6440 -6.4872 H 0 0 0 0 0 0 0 0 0 -3.3665 -2.6705 -3.3346 H 0 0 0 0 0 0 0 0 0 -2.4672 3.9061 0.4980 H 0 0 0 0 0 0 0 0 0 -2.1489 2.7340 1.7992 H 0 0 0 0 0 0 0 0 0 -3.8815 1.2222 1.3006 H 0 0 0 0 0 0 0 0 0 -2.5232 0.7384 2.3443 H 0 0 0 0 0 0 0 0 0 1.8059 -0.7404 -7.8709 H 0 0 0 0 0 0 0 0 0 -2.4971 -1.1275 -8.7641 H 0 0 0 0 0 0 0 0 0 0.1399 3.6504 2.0647 H 0 0 0 0 0 0 0 0 0 -0.1785 4.8225 0.7635 H 0 0 0 0 0 0 0 0 0 -4.5610 0.1190 3.1915 H 0 0 0 0 0 0 0 0 0 -2.0407 5.7862 2.0872 H 0 0 0 0 0 0 0 0 0 -1.7224 4.6141 3.3884 H 0 0 0 0 0 0 0 0 0 -0.5101 5.8560 2.9930 H 0 0 0 0 0 0 0 0 0 1 10 1 0 2 0 0 1 22 1 0 2 0 0 2 13 1 0 2 0 0 2 22 1 0 2 0 0 15 3 1 0 2 0 0 3 53 1 0 2 0 0 4 21 2 0 2 0 0 5 26 1 0 2 0 0 5 62 1 0 2 0 0 6 29 2 0 2 0 0 7 8 1 0 2 0 0 7 10 1 0 2 0 0 7 14 1 0 2 0 0 7 18 1 0 2 0 0 8 9 1 0 2 0 0 8 12 1 0 2 0 0 8 32 1 0 2 0 0 9 11 1 0 2 0 0 9 17 1 0 2 0 0 9 33 1 0 2 0 0 10 13 1 0 2 0 0 10 21 1 0 2 0 0 11 15 1 0 2 0 0 11 16 1 0 2 0 0 11 34 1 0 2 0 0 12 13 1 0 2 0 0 12 35 1 0 2 0 0 12 36 1 0 2 0 0 13 37 1 0 2 0 0 14 15 1 0 2 0 0 14 38 1 0 2 0 0 14 39 1 0 2 0 0 15 40 1 0 2 0 0 16 20 1 0 2 0 0 16 23 1 0 2 0 0 16 24 1 0 2 0 0 17 19 1 0 2 0 0 17 41 1 0 2 0 0 17 42 1 0 2 0 0 18 43 1 0 2 0 0 18 44 1 0 2 0 0 18 45 1 0 2 0 0 19 20 1 0 2 0 0 19 46 1 0 2 0 0 19 47 1 0 2 0 0 20 27 2 0 2 0 0 21 26 1 0 2 0 0 22 25 1 0 2 0 0 22 48 1 0 2 0 0 23 49 1 0 2 0 0 23 50 1 0 2 0 0 23 51 1 0 2 0 0 24 28 2 0 2 0 0 24 52 1 0 2 0 0 25 30 1 0 2 0 0 25 54 1 0 2 0 0 25 55 1 0 2 0 0 26 56 1 0 2 0 0 26 57 1 0 2 0 0 27 29 1 0 2 0 0 27 58 1 0 2 0 0 28 29 1 0 2 0 0 28 59 1 0 2 0 0 30 31 1 0 2 0 0 30 60 1 0 2 0 0 30 61 1 0 2 0 0 31 63 1 0 2 0 0 31 64 1 0 2 0 0 31 65 1 0 2 0 0 M END > BUDESONIDE > 703 $$$$ edesign 29 29 0 0 0 0 0 0 0 0999 V2000 -2.3179 0.8787 1.8311 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3105 -1.2927 2.2413 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0482 -1.6826 1.2802 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0337 -2.1713 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 -2.9950 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 -2.4567 -1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2193 -2.6151 -1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1971 -2.0768 -2.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4853 -2.9004 -2.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3767 -0.6824 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1364 -2.5513 1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0358 -0.3882 1.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0776 -4.0557 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8449 -2.7917 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6181 -1.8699 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 -3.5175 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1371 -3.2018 -1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4637 -1.5543 -0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4414 -1.0160 -2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6742 -2.2801 -3.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2410 -3.9612 -2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1246 -2.6298 -3.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4636 -0.0939 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0574 -0.4228 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1763 -3.5905 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6887 -2.4272 2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 -0.7511 1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6134 -1.9755 2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7408 1.0674 2.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 29 1 0 0 0 0 2 12 2 0 0 0 0 3 11 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 M END > GABAPENTIN > 704 $$$$ edesign 47 50 0 0 0 0 0 0 0 0 0 2.5723 1.4387 4.3257 O 0 0 0 0 0 0 0 0 0 -0.0176 1.4431 0.0100 N 0 0 0 0 0 0 0 0 0 2.6226 -0.1702 2.7948 N 0 0 0 0 0 0 0 0 0 4.7269 -1.3934 4.4411 N 0 0 0 0 0 0 0 0 0 5.6038 -1.7033 5.3261 N 0 0 0 0 0 0 0 0 0 0.0375 -0.0031 0.0279 C 0 0 0 0 0 0 0 0 0 1.3195 1.9971 -0.0266 C 0 0 0 0 0 0 0 0 0 0.8496 -0.5745 1.1782 C 0 0 0 0 0 0 0 0 0 2.2029 1.5539 1.1277 C 0 0 0 0 0 0 0 0 0 1.5610 0.4876 2.0052 C 0 0 0 0 0 0 0 0 0 0.6349 -0.5020 -1.2968 C 0 0 0 0 0 0 0 0 0 1.9892 1.6056 -1.3528 C 0 0 0 0 0 0 0 0 0 2.0419 0.0794 -1.4598 C 0 0 0 0 0 0 0 0 0 -0.8168 1.9869 1.0823 C 0 0 0 0 0 0 0 0 0 3.0554 0.3910 3.9412 C 0 0 0 0 0 0 0 0 0 4.1144 -0.2651 4.7289 C 0 0 0 0 0 0 0 0 0 4.6953 0.2106 5.9917 C 0 0 0 0 0 0 0 0 0 5.6540 -0.7664 6.3251 C 0 0 0 0 0 0 0 0 0 4.5011 1.3110 6.8208 C 0 0 0 0 0 0 0 0 0 6.4000 -0.6168 7.4896 C 0 0 0 0 0 0 0 0 0 6.4422 -2.9036 5.2748 C 0 0 0 0 0 0 0 0 0 5.2456 1.4389 7.9604 C 0 0 0 0 0 0 0 0 0 6.1916 0.4794 8.2966 C 0 0 0 0 0 0 0 0 0 -0.9804 -0.3943 0.0877 H 0 0 0 0 0 0 0 0 0 1.2504 3.0873 -0.0117 H 0 0 0 0 0 0 0 0 0 0.1882 -1.1579 1.8297 H 0 0 0 0 0 0 0 0 0 1.5960 -1.2717 0.7719 H 0 0 0 0 0 0 0 0 0 3.1500 1.1695 0.7264 H 0 0 0 0 0 0 0 0 0 2.4462 2.4274 1.7454 H 0 0 0 0 0 0 0 0 0 0.8700 0.9464 2.7155 H 0 0 0 0 0 0 0 0 0 0.6927 -1.5918 -1.2684 H 0 0 0 0 0 0 0 0 0 0.0037 -0.1822 -2.1200 H 0 0 0 0 0 0 0 0 0 1.4055 2.0114 -2.1760 H 0 0 0 0 0 0 0 0 0 3.0012 2.0105 -1.3700 H 0 0 0 0 0 0 0 0 0 2.6879 -0.3156 -0.6767 H 0 0 0 0 0 0 0 0 0 2.4434 -0.2035 -2.4337 H 0 0 0 0 0 0 0 0 0 -0.4703 1.5841 2.0340 H 0 0 0 0 0 0 0 0 0 -0.7224 3.0727 1.0913 H 0 0 0 0 0 0 0 0 0 -1.8613 1.7143 0.9312 H 0 0 0 0 0 0 0 0 0 3.0079 -1.0059 2.4882 H 0 0 0 0 0 0 0 0 0 3.7665 2.0603 6.5653 H 0 0 0 0 0 0 0 0 0 7.1386 -1.3570 7.7597 H 0 0 0 0 0 0 0 0 0 7.3640 -2.6802 4.7377 H 0 0 0 0 0 0 0 0 0 6.6811 -3.2234 6.2891 H 0 0 0 0 0 0 0 0 0 5.9053 -3.7001 4.7596 H 0 0 0 0 0 0 0 0 0 5.0962 2.2927 8.6048 H 0 0 0 0 0 0 0 0 0 6.7712 0.5948 9.2005 H 0 0 0 0 0 0 0 0 0 1 15 2 0 2 0 0 6 2 1 0 2 0 0 7 2 1 0 2 0 0 2 14 1 0 2 0 0 10 3 1 0 2 0 0 3 15 1 0 2 0 0 3 40 1 0 2 0 0 4 5 1 0 2 0 0 4 16 2 0 2 0 0 5 18 1 0 2 0 0 5 21 1 0 2 0 0 6 8 1 0 2 0 0 6 11 1 0 2 0 0 6 24 1 0 2 0 0 7 9 1 0 2 0 0 7 12 1 0 2 0 0 7 25 1 0 2 0 0 8 10 1 0 2 0 0 8 26 1 0 2 0 0 8 27 1 0 2 0 0 9 10 1 0 2 0 0 9 28 1 0 2 0 0 9 29 1 0 2 0 0 10 30 1 0 2 0 0 11 13 1 0 2 0 0 11 31 1 0 2 0 0 11 32 1 0 2 0 0 12 13 1 0 2 0 0 12 33 1 0 2 0 0 12 34 1 0 2 0 0 13 35 1 0 2 0 0 13 36 1 0 2 0 0 14 37 1 0 2 0 0 14 38 1 0 2 0 0 14 39 1 0 2 0 0 15 16 1 0 2 0 0 16 17 1 0 2 0 0 17 18 1 0 2 0 0 17 19 2 0 2 0 0 18 20 2 0 2 0 0 19 22 1 0 2 0 0 19 41 1 0 2 0 0 20 23 1 0 2 0 0 20 42 1 0 2 0 0 21 43 1 0 2 0 0 21 44 1 0 2 0 0 21 45 1 0 2 0 0 22 23 2 0 2 0 0 22 46 1 0 2 0 0 23 47 1 0 2 0 0 M END > GRANISETRON > 705 $$$$ edesign 61 63 0 0 0 0 0 0 0 0 0 4.0159 -4.0482 -3.3572 S 0 0 0 0 0 0 0 0 0 2.6757 -6.4704 -2.6479 S 0 0 0 0 0 0 0 0 0 -1.5998 -3.2550 -1.0534 O 0 0 0 0 0 0 0 0 0 0.8481 -3.6935 1.6944 O 0 0 0 0 0 0 0 0 0 0.2380 -2.2228 0.1620 O 0 0 0 0 0 0 0 0 0 -4.3808 -1.3834 -6.3460 O 0 0 0 0 0 0 0 0 0 -4.8959 -1.3213 -4.1980 O 0 0 0 0 0 0 0 0 0 0.3377 -3.8612 -1.9483 N 0 0 0 0 0 0 0 0 0 -2.8772 -2.8662 -3.3710 N 0 0 0 0 0 0 0 0 0 2.5412 -4.6587 -2.4827 C 0 0 0 0 0 0 0 0 0 2.5251 -4.2236 -1.0151 C 0 0 0 0 0 0 0 0 0 1.0054 -4.2773 -0.6994 C 0 0 0 0 0 0 0 0 0 1.2480 -4.1218 -3.0803 C 0 0 0 0 0 0 0 0 0 -0.8983 -3.3315 -2.0398 C 0 0 0 0 0 0 0 0 0 4.8516 -5.5627 -3.9598 C 0 0 0 0 0 0 0 0 0 4.4680 -6.7043 -2.9829 C 0 0 0 0 0 0 0 0 0 0.6690 -3.3224 0.4169 C 0 0 0 0 0 0 0 0 0 -1.4086 -2.8344 -3.3678 C 0 0 0 0 0 0 0 0 0 -3.2946 -2.9499 -4.7770 C 0 0 0 0 0 0 0 0 0 -0.9291 -1.3991 -3.5935 C 0 0 0 0 0 0 0 0 0 -3.9892 -4.2906 -5.0239 C 0 0 0 0 0 0 0 0 0 -2.9847 -5.4285 -4.8314 C 0 0 0 0 0 0 0 0 0 -4.2491 -1.8253 -5.0854 C 0 0 0 0 0 0 0 0 0 -3.6689 -6.7490 -5.0746 C 0 0 0 0 0 0 0 0 0 -3.6903 -7.2927 -6.3454 C 0 0 0 0 0 0 0 0 0 -4.2701 -7.4194 -4.0258 C 0 0 0 0 0 0 0 0 0 -5.3005 -0.2998 -6.6432 C 0 0 0 0 0 0 0 0 0 -4.3180 -8.5040 -6.5684 C 0 0 0 0 0 0 0 0 0 -4.8977 -8.6307 -4.2488 C 0 0 0 0 0 0 0 0 0 -4.9238 -9.1718 -5.5206 C 0 0 0 0 0 0 0 0 0 -5.2593 0.0075 -8.1415 C 0 0 0 0 0 0 0 0 0 3.0796 -4.9256 -0.3923 H 0 0 0 0 0 0 0 0 0 2.9131 -3.2113 -0.9023 H 0 0 0 0 0 0 0 0 0 0.7100 -5.2919 -0.4323 H 0 0 0 0 0 0 0 0 0 0.8098 -4.8627 -3.7490 H 0 0 0 0 0 0 0 0 0 1.4432 -3.1971 -3.6232 H 0 0 0 0 0 0 0 0 0 4.5086 -5.8023 -4.9663 H 0 0 0 0 0 0 0 0 0 5.9319 -5.4180 -3.9582 H 0 0 0 0 0 0 0 0 0 5.0397 -6.6192 -2.0588 H 0 0 0 0 0 0 0 0 0 4.6422 -7.6745 -3.4482 H 0 0 0 0 0 0 0 0 0 -1.0296 -3.4737 -4.1651 H 0 0 0 0 0 0 0 0 0 -3.1494 -3.7348 -2.9356 H 0 0 0 0 0 0 0 0 0 -2.4190 -2.8703 -5.4212 H 0 0 0 0 0 0 0 0 0 -1.2031 -1.0783 -4.5985 H 0 0 0 0 0 0 0 0 0 -1.3969 -0.7404 -2.8617 H 0 0 0 0 0 0 0 0 0 0.1542 -1.3560 -3.4809 H 0 0 0 0 0 0 0 0 0 -4.8118 -4.4089 -4.3185 H 0 0 0 0 0 0 0 0 0 -4.3771 -4.3167 -6.0422 H 0 0 0 0 0 0 0 0 0 0.6323 -3.0808 2.4107 H 0 0 0 0 0 0 0 0 0 -2.1621 -5.3102 -5.5367 H 0 0 0 0 0 0 0 0 0 -2.5968 -5.4024 -3.8131 H 0 0 0 0 0 0 0 0 0 -3.2171 -6.7709 -7.1640 H 0 0 0 0 0 0 0 0 0 -4.2492 -6.9970 -3.0320 H 0 0 0 0 0 0 0 0 0 -6.3113 -0.5933 -6.3601 H 0 0 0 0 0 0 0 0 0 -5.0093 0.5881 -6.0820 H 0 0 0 0 0 0 0 0 0 -4.3353 -8.9283 -7.5614 H 0 0 0 0 0 0 0 0 0 -5.3672 -9.1546 -3.4294 H 0 0 0 0 0 0 0 0 0 -5.4144 -10.1180 -5.6950 H 0 0 0 0 0 0 0 0 0 -5.9498 0.8210 -8.3646 H 0 0 0 0 0 0 0 0 0 -4.2485 0.3010 -8.4246 H 0 0 0 0 0 0 0 0 0 -5.5505 -0.8804 -8.7027 H 0 0 0 0 0 0 0 0 0 1 10 1 0 2 0 0 1 15 1 0 2 0 0 2 10 1 0 2 0 0 2 16 1 0 2 0 0 3 14 2 0 2 0 0 4 17 1 0 2 0 0 4 49 1 0 2 0 0 5 17 2 0 2 0 0 6 23 1 0 2 0 0 6 27 1 0 2 0 0 7 23 2 0 2 0 0 8 12 1 0 2 0 0 8 13 1 0 2 0 0 8 14 1 0 2 0 0 18 9 1 0 2 0 0 19 9 1 0 2 0 0 9 42 1 0 2 0 0 10 11 1 0 2 0 0 10 13 1 0 2 0 0 11 12 1 0 2 0 0 11 32 1 0 2 0 0 11 33 1 0 2 0 0 12 17 1 0 2 0 0 12 34 1 0 2 0 0 13 35 1 0 2 0 0 13 36 1 0 2 0 0 14 18 1 0 2 0 0 15 16 1 0 2 0 0 15 37 1 0 2 0 0 15 38 1 0 2 0 0 16 39 1 0 2 0 0 16 40 1 0 2 0 0 18 20 1 0 2 0 0 18 41 1 0 2 0 0 19 21 1 0 2 0 0 19 23 1 0 2 0 0 19 43 1 0 2 0 0 20 44 1 0 2 0 0 20 45 1 0 2 0 0 20 46 1 0 2 0 0 21 22 1 0 2 0 0 21 47 1 0 2 0 0 21 48 1 0 2 0 0 22 24 1 0 2 0 0 22 50 1 0 2 0 0 22 51 1 0 2 0 0 24 25 2 0 2 0 0 24 26 1 0 2 0 0 25 28 1 0 2 0 0 25 52 1 0 2 0 0 26 29 2 0 2 0 0 26 53 1 0 2 0 0 27 31 1 0 2 0 0 27 54 1 0 2 0 0 27 55 1 0 2 0 0 28 30 2 0 2 0 0 28 56 1 0 2 0 0 29 30 1 0 2 0 0 29 57 1 0 2 0 0 30 58 1 0 2 0 0 31 59 1 0 2 0 0 31 60 1 0 2 0 0 31 61 1 0 2 0 0 M END > SPIRAPRIL > DISCONTINUED > 706 $$$$ edesign 23 24 0 0 0 0 0 0 0 0999 V2000 -0.5563 3.4410 -1.9195 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5796 6.5490 -1.6512 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0131 1.2866 0.0116 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3097 -0.0620 -0.0184 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5482 1.9338 0.1892 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.0040 -0.0937 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1029 -2.0584 -0.2253 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 3.4433 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1228 1.9663 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3598 4.2119 -0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8373 4.0696 1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 1.2621 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 5.5893 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8198 5.4450 1.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0806 6.2040 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1386 -0.6799 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4147 3.4790 1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3844 5.9302 2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0704 7.2801 0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3752 1.4352 0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5664 2.9033 0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9296 -2.5656 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2511 -2.5176 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 12 1 0 0 0 0 4 16 2 0 0 0 0 5 12 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 16 1 0 0 0 0 7 16 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 M END > LAMOTRIGINE > 707 $$$$ edesign 43 43 0 0 0 0 0 0 0 0999 0.0171 1.2225 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0961 -0.1587 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3262 -0.7880 -0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4832 -0.0407 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4107 1.3535 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1662 1.9819 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6448 2.1597 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5627 3.6644 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 4.1860 -1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6590 5.7156 -1.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7239 6.2372 -2.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 7.6659 -2.8672 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8133 8.0899 -4.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 1.5745 0.0391 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9703 2.3421 0.2326 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0643 1.4231 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3707 2.1920 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3602 2.8267 1.7946 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1636 -0.9817 -0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6353 -1.2470 0.9369 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1354 -0.2741 -1.0687 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8893 -2.1879 -1.0067 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9461 1.7074 -0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3808 -1.8666 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4427 -0.5332 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1031 3.0601 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6231 3.9747 0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3967 4.0709 0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5287 3.8084 -1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7504 3.8455 -2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7579 6.0932 -0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5362 6.0562 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 5.8596 -3.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8467 5.8967 -3.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 9.1789 -4.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7132 7.6886 -4.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9349 7.7257 -4.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9240 0.7175 1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1083 0.8801 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2124 1.5026 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4675 2.9582 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3744 2.0805 2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2358 3.3194 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 M END > FLUVOXAMINE > 708 $$$$ edesign 63 65 0 0 0 0 0 0 0 0 0 4.6606 1.7434 -2.6914 Cl 0 0 0 0 0 0 0 0 0 6.1042 -2.2950 -5.9509 Cl 0 0 0 0 0 0 0 0 0 1.3412 -7.1186 -2.2508 F 0 0 0 0 0 0 0 0 0 0.9857 -6.3403 -4.3691 F 0 0 0 0 0 0 0 0 0 -0.7620 -6.5158 -2.9083 F 0 0 0 0 0 0 0 0 0 0.6572 1.1055 -0.2482 O 0 0 0 0 0 0 0 0 0 0.7266 -0.6325 3.6391 N 0 0 0 0 0 0 0 0 0 0.2188 -0.2391 2.3180 C 0 0 0 0 0 0 0 0 0 1.1818 -0.7292 1.2348 C 0 0 0 0 0 0 0 0 0 0.6530 -0.3195 -0.1412 C 0 0 0 0 0 0 0 0 0 -0.0981 0.0666 4.6336 C 0 0 0 0 0 0 0 0 0 0.4449 -2.0663 3.7898 C 0 0 0 0 0 0 0 0 0 1.5345 -0.9064 -1.2133 C 0 0 0 0 0 0 0 0 0 0.3176 1.5377 4.6976 C 0 0 0 0 0 0 0 0 0 1.2734 -2.6300 4.9460 C 0 0 0 0 0 0 0 0 0 1.2961 -2.2271 -1.6586 C 0 0 0 0 0 0 0 0 0 2.1155 -2.7892 -2.6635 C 0 0 0 0 0 0 0 0 0 2.5303 -0.1586 -1.7312 C 0 0 0 0 0 0 0 0 0 3.2010 -1.9783 -3.2222 C 0 0 0 0 0 0 0 0 0 3.3845 -0.6632 -2.7386 C 0 0 0 0 0 0 0 0 0 -0.4500 2.2361 5.8218 C 0 0 0 0 0 0 0 0 0 0.9285 -4.1070 5.1478 C 0 0 0 0 0 0 0 0 0 0.2549 -2.9948 -1.1177 C 0 0 0 0 0 0 0 0 0 1.8783 -4.0934 -3.1016 C 0 0 0 0 0 0 0 0 0 0.8557 -4.8152 -2.5550 C 0 0 0 0 0 0 0 0 0 4.0453 -2.4754 -4.2169 C 0 0 0 0 0 0 0 0 0 0.0480 -4.2664 -1.5658 C 0 0 0 0 0 0 0 0 0 4.4171 0.1247 -3.2696 C 0 0 0 0 0 0 0 0 0 -0.0344 3.7072 5.8858 C 0 0 0 0 0 0 0 0 0 1.7570 -4.6707 6.3040 C 0 0 0 0 0 0 0 0 0 5.0529 -1.6796 -4.7141 C 0 0 0 0 0 0 0 0 0 5.2292 -0.3833 -4.2415 C 0 0 0 0 0 0 0 0 0 0.6006 -6.2227 -3.0293 C 0 0 0 0 0 0 0 0 0 -0.7635 -0.6839 2.1591 H 0 0 0 0 0 0 0 0 0 0.1383 0.8468 2.2683 H 0 0 0 0 0 0 0 0 0 2.1642 -0.2844 1.3937 H 0 0 0 0 0 0 0 0 0 1.2624 -1.8151 1.2845 H 0 0 0 0 0 0 0 0 0 -0.3647 -0.6900 -0.2644 H 0 0 0 0 0 0 0 0 0 -1.1478 -0.0023 4.3482 H 0 0 0 0 0 0 0 0 0 0.0435 -0.3938 5.6114 H 0 0 0 0 0 0 0 0 0 -0.6153 -2.2082 3.9995 H 0 0 0 0 0 0 0 0 0 0.7058 -2.5867 2.8683 H 0 0 0 0 0 0 0 0 0 1.3879 1.6047 4.8923 H 0 0 0 0 0 0 0 0 0 0.0902 2.0211 3.7475 H 0 0 0 0 0 0 0 0 0 2.3340 -2.5330 4.7141 H 0 0 0 0 0 0 0 0 0 1.0486 -2.0766 5.8577 H 0 0 0 0 0 0 0 0 0 2.6782 0.8479 -1.3686 H 0 0 0 0 0 0 0 0 0 -1.5204 2.1691 5.6271 H 0 0 0 0 0 0 0 0 0 -0.2226 1.7527 6.7719 H 0 0 0 0 0 0 0 0 0 -0.1321 -4.2040 5.3797 H 0 0 0 0 0 0 0 0 0 1.1533 -4.6604 4.2361 H 0 0 0 0 0 0 0 0 0 -0.3807 -2.5810 -0.3488 H 0 0 0 0 0 0 0 0 0 2.5002 -4.5294 -3.8694 H 0 0 0 0 0 0 0 0 0 1.5738 1.3916 -0.1336 H 0 0 0 0 0 0 0 0 0 3.9091 -3.4783 -4.5938 H 0 0 0 0 0 0 0 0 0 -0.7550 -4.8546 -1.1468 H 0 0 0 0 0 0 0 0 0 -0.5812 4.2048 6.6867 H 0 0 0 0 0 0 0 0 0 1.0360 3.7742 6.0805 H 0 0 0 0 0 0 0 0 0 -0.2618 4.1906 4.9357 H 0 0 0 0 0 0 0 0 0 1.5323 -4.1172 7.2157 H 0 0 0 0 0 0 0 0 0 1.5113 -5.7229 6.4478 H 0 0 0 0 0 0 0 0 0 2.8176 -4.5736 6.0721 H 0 0 0 0 0 0 0 0 0 6.0223 0.2280 -4.6463 H 0 0 0 0 0 0 0 0 0 1 28 1 0 2 0 0 2 31 1 0 2 0 0 3 33 1 0 2 0 0 4 33 1 0 2 0 0 5 33 1 0 2 0 0 10 6 1 0 2 0 0 6 54 1 0 2 0 0 7 8 1 0 2 0 0 7 11 1 0 2 0 0 7 12 1 0 2 0 0 8 9 1 0 2 0 0 8 34 1 0 2 0 0 8 35 1 0 2 0 0 9 10 1 0 2 0 0 9 36 1 0 2 0 0 9 37 1 0 2 0 0 10 13 1 0 2 0 0 10 38 1 0 2 0 0 11 14 1 0 2 0 0 11 39 1 0 2 0 0 11 40 1 0 2 0 0 12 15 1 0 2 0 0 12 41 1 0 2 0 0 12 42 1 0 2 0 0 13 16 2 0 2 0 0 13 18 1 0 2 0 0 14 21 1 0 2 0 0 14 43 1 0 2 0 0 14 44 1 0 2 0 0 15 22 1 0 2 0 0 15 45 1 0 2 0 0 15 46 1 0 2 0 0 16 17 1 0 2 0 0 16 23 1 0 2 0 0 17 19 2 0 2 0 0 17 24 1 0 2 0 0 18 20 2 0 2 0 0 18 47 1 0 2 0 0 19 20 1 0 2 0 0 19 26 1 0 2 0 0 20 28 1 0 2 0 0 21 29 1 0 2 0 0 21 48 1 0 2 0 0 21 49 1 0 2 0 0 22 30 1 0 2 0 0 22 50 1 0 2 0 0 22 51 1 0 2 0 0 23 27 2 0 2 0 0 23 52 1 0 2 0 0 24 25 2 0 2 0 0 24 53 1 0 2 0 0 25 27 1 0 2 0 0 25 33 1 0 2 0 0 26 31 2 0 2 0 0 26 55 1 0 2 0 0 27 56 1 0 2 0 0 28 32 2 0 2 0 0 29 57 1 0 2 0 0 29 58 1 0 2 0 0 29 59 1 0 2 0 0 30 60 1 0 2 0 0 30 61 1 0 2 0 0 30 62 1 0 2 0 0 31 32 1 0 2 0 0 32 63 1 0 2 0 0 M END > HALOFANTRINE > DISCONTINUED > 709 $$$$ edesign 45 48 0 0 0 0 0 0 0 0999 V2000 -10.5067 3.2339 1.0396 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3465 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2744 -2.6677 0.2226 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 -4.0773 -0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4577 0.0877 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3728 0.1555 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3825 -0.2647 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1406 -0.2760 1.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6899 0.5192 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4479 0.5080 1.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1699 -0.6844 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6605 0.9277 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2107 -2.0868 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8620 0.2534 0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6393 2.3099 0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2912 -0.7051 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0622 -2.8642 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3294 -2.1134 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0434 0.9611 0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8199 3.0186 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 0.0115 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0233 2.3444 0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5447 -2.7757 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6835 -0.6635 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7177 -2.0447 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2437 1.1564 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5868 -0.9132 0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8960 -0.0057 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5965 -1.3334 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3546 -1.3446 1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4817 -0.0249 2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3488 0.2681 -1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4759 1.5879 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2340 1.5766 1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9345 0.2489 2.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8776 -0.8264 0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7000 2.8360 0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9820 0.4342 0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8032 4.0984 0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4619 1.0914 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1496 1.6233 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5756 -3.8553 -0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6036 -0.1048 -0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6633 -2.5578 -0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 13 1 0 0 0 0 2 42 1 0 0 0 0 3 14 2 0 0 0 0 4 18 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 20 1 0 0 0 0 15 37 1 0 0 0 0 16 21 2 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 22 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 20 23 2 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > ATOVAQUONE > 710 $$$$ edesign 56 58 0 0 0 0 0 0 0 0 0 2.2583 4.5913 -3.8353 F 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -0.0631 1.2995 2.6253 O 0 0 0 0 0 0 0 0 0 0.1903 -0.9043 6.1508 O 0 0 0 0 0 0 0 0 0 -1.2365 0.1654 4.8458 O 0 0 0 0 0 0 0 0 0 0.7873 -3.0370 -3.7581 N 0 0 0 0 0 0 0 0 0 0.1440 -4.1670 -3.0831 C 0 0 0 0 0 0 0 0 0 0.7501 -1.7331 -3.3206 C 0 0 0 0 0 0 0 0 0 1.5228 -3.1266 -4.9207 C 0 0 0 0 0 0 0 0 0 1.4624 -0.9404 -4.2000 C 0 0 0 0 0 0 0 0 0 1.9722 -1.8349 -5.2486 C 0 0 0 0 0 0 0 0 0 0.0626 -1.2594 -2.1122 C 0 0 0 0 0 0 0 0 0 -0.8740 -4.8118 -4.0259 C 0 0 0 0 0 0 0 0 0 1.2041 -5.1993 -2.6942 C 0 0 0 0 0 0 0 0 0 1.6727 0.5210 -4.1035 C 0 0 0 0 0 0 0 0 0 1.8611 -4.1939 -5.7471 C 0 0 0 0 0 0 0 0 0 2.7479 -1.6352 -6.3914 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0.7421 -0.5109 1.2415 C 0 0 0 0 0 0 0 0 0 0.7074 -0.4901 -1.2379 C 0 0 0 0 0 0 0 0 0 -0.0416 -0.1236 2.4973 C 0 0 0 0 0 0 0 0 0 2.6285 -3.9748 -6.8706 C 0 0 0 0 0 0 0 0 0 3.0686 -2.6979 -7.1891 C 0 0 0 0 0 0 0 0 0 2.9559 1.0322 -3.9039 C 0 0 0 0 0 0 0 0 0 0.5893 1.3933 -4.2175 C 0 0 0 0 0 0 0 0 0 0.6310 -0.7363 3.7274 C 0 0 0 0 0 0 0 0 0 3.1463 2.3954 -3.8152 C 0 0 0 0 0 0 0 0 0 0.7909 2.7549 -4.1273 C 0 0 0 0 0 0 0 0 0 2.0663 3.2569 -3.9234 C 0 0 0 0 0 0 0 0 0 -0.2070 -0.4586 4.9487 C 0 0 0 0 0 0 0 0 0 -0.3646 -3.8129 -2.1864 H 0 0 0 0 0 0 0 0 0 -0.9661 -1.5353 -1.9329 H 0 0 0 0 0 0 0 0 0 -0.3655 -5.1659 -4.9226 H 0 0 0 0 0 0 0 0 0 -1.3526 -5.6525 -3.5237 H 0 0 0 0 0 0 0 0 0 -1.6293 -4.0763 -4.3030 H 0 0 0 0 0 0 0 0 0 1.9294 -4.7400 -2.0226 H 0 0 0 0 0 0 0 0 0 0.7255 -6.0401 -2.1920 H 0 0 0 0 0 0 0 0 0 1.7127 -5.5534 -3.5909 H 0 0 0 0 0 0 0 0 0 1.5237 -5.1917 -5.5081 H 0 0 0 0 0 0 0 0 0 3.0936 -0.6439 -6.6449 H 0 0 0 0 0 0 0 0 0 -1.0205 -0.3814 0.0098 H 0 0 0 0 0 0 0 0 0 0.8346 -1.5958 1.1912 H 0 0 0 0 0 0 0 0 0 1.7350 -0.0630 1.2804 H 0 0 0 0 0 0 0 0 0 1.7361 -0.2142 -1.4171 H 0 0 0 0 0 0 0 0 0 -1.0627 -0.4967 2.4178 H 0 0 0 0 0 0 0 0 0 2.8895 -4.8051 -7.5100 H 0 0 0 0 0 0 0 0 0 3.6689 -2.5427 -8.0733 H 0 0 0 0 0 0 0 0 0 3.7981 0.3616 -3.8187 H 0 0 0 0 0 0 0 0 0 -0.4051 1.0031 -4.3765 H 0 0 0 0 0 0 0 0 0 0.7274 -1.8133 3.5901 H 0 0 0 0 0 0 0 0 0 1.6199 -0.2967 3.8576 H 0 0 0 0 0 0 0 0 0 4.1389 2.7921 -3.6607 H 0 0 0 0 0 0 0 0 0 -0.0467 3.4309 -4.2154 H 0 0 0 0 0 0 0 0 0 0.9045 1.7168 0.0026 H 0 0 0 0 0 0 0 0 0 0.8574 1.5879 2.6926 H 0 0 0 0 0 0 0 0 0 -0.3474 -0.7261 6.9345 H 0 0 0 0 0 0 0 0 0 1 29 1 0 2 0 0 18 2 1 0 2 0 0 2 54 1 0 2 0 0 21 3 1 0 2 0 0 3 55 1 0 2 0 0 4 30 1 0 2 0 0 4 56 1 0 2 0 0 5 30 2 0 2 0 0 6 7 1 0 2 0 0 6 8 1 0 2 0 0 6 9 1 0 2 0 0 7 13 1 0 2 0 0 7 14 1 0 2 0 0 7 31 1 0 2 0 0 8 10 2 0 2 0 0 8 12 1 0 2 0 0 9 11 1 0 2 0 0 9 16 2 0 2 0 0 10 11 1 0 2 0 0 10 15 1 0 2 0 0 11 17 2 0 2 0 0 12 20 2 0 2 0 0 12 32 1 0 2 0 0 13 33 1 0 2 0 0 13 34 1 0 2 0 0 13 35 1 0 2 0 0 14 36 1 0 2 0 0 14 37 1 0 2 0 0 14 38 1 0 2 0 0 15 24 2 0 2 0 0 15 25 1 0 2 0 0 16 22 1 0 2 0 0 16 39 1 0 2 0 0 17 23 1 0 2 0 0 17 40 1 0 2 0 0 18 19 1 0 2 0 0 18 20 1 0 2 0 0 18 41 1 0 2 0 0 19 21 1 0 2 0 0 19 42 1 0 2 0 0 19 43 1 0 2 0 0 20 44 1 0 2 0 0 21 26 1 0 2 0 0 21 45 1 0 2 0 0 22 23 2 0 2 0 0 22 46 1 0 2 0 0 23 47 1 0 2 0 0 24 27 1 0 2 0 0 24 48 1 0 2 0 0 25 28 2 0 2 0 0 25 49 1 0 2 0 0 26 30 1 0 2 0 0 26 50 1 0 2 0 0 26 51 1 0 2 0 0 27 29 2 0 2 0 0 27 52 1 0 2 0 0 28 29 1 0 2 0 0 28 53 1 0 2 0 0 M END > FLUVASTATIN > 711 $$$$ edesign 113119 0 0 0 0 0 0 0 0 0 -0.3263 0.1237 -1.1000 O 0 0 0 0 0 0 0 0 0 2.5054 -1.4621 -1.4002 O 0 0 0 0 0 0 0 0 0 3.6535 -1.7482 2.2315 O 0 0 0 0 0 0 0 0 0 4.0132 1.3757 0.3804 O 0 0 0 0 0 0 0 0 0 -1.3518 -2.1385 2.4017 O 0 0 0 0 0 0 0 0 0 0.5818 1.1704 4.2187 O 0 0 0 0 0 0 0 0 0 0.9538 -2.2183 3.7933 O 0 0 0 0 0 0 0 0 0 5.9995 -1.3310 3.7271 O 0 0 0 0 0 0 0 0 0 1.4106 -0.9288 -3.2442 O 0 0 0 0 0 0 0 0 0 3.6687 -3.3193 0.6638 O 0 0 0 0 0 0 0 0 0 -0.4800 0.3273 5.9637 O 0 0 0 0 0 0 0 0 0 7.0408 -0.6278 5.5449 O 0 0 0 0 0 0 0 0 0 8.3176 -2.8299 6.1152 O 0 0 0 0 0 0 0 0 0 9.8770 -2.1073 1.5311 O 0 0 0 0 0 0 0 0 0 9.5156 -1.8733 3.7098 N 0 0 0 0 0 0 0 0 0 1.8019 -0.9507 0.9310 C 0 0 0 0 0 0 0 0 0 1.4737 -0.8355 -0.5528 C 0 0 0 0 0 0 0 0 0 0.6274 -0.8756 1.8601 C 0 0 0 0 0 0 0 0 0 0.0561 -1.2453 -0.9339 C 0 0 0 0 0 0 0 0 0 3.2283 -0.7279 1.2696 C 0 0 0 0 0 0 0 0 0 3.8825 0.5913 1.5706 C 0 0 0 0 0 0 0 0 0 -0.2552 -2.1005 1.4865 C 0 0 0 0 0 0 0 0 0 -0.7795 -2.0055 0.0731 C 0 0 0 0 0 0 0 0 0 3.1716 1.4104 2.6518 C 0 0 0 0 0 0 0 0 0 1.0391 0.5399 -1.0489 C 0 0 0 0 0 0 0 0 0 1.0206 -1.0948 3.3125 C 0 0 0 0 0 0 0 0 0 5.2943 0.3178 2.1240 C 0 0 0 0 0 0 0 0 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1.9400 H 0 0 0 0 0 0 0 0 0 1.5315 -0.3195 5.2296 H 0 0 0 0 0 0 0 0 0 5.8356 0.6815 4.1592 H 0 0 0 0 0 0 0 0 0 4.3797 3.2017 2.4439 H 0 0 0 0 0 0 0 0 0 3.6387 3.0035 4.0502 H 0 0 0 0 0 0 0 0 0 5.0380 2.0059 3.5863 H 0 0 0 0 0 0 0 0 0 1.4943 1.5804 1.3282 H 0 0 0 0 0 0 0 0 0 1.2916 2.4123 2.8887 H 0 0 0 0 0 0 0 0 0 2.3489 3.1106 1.6386 H 0 0 0 0 0 0 0 0 0 4.5589 0.8646 -0.2327 H 0 0 0 0 0 0 0 0 0 -1.8919 -2.9031 2.1592 H 0 0 0 0 0 0 0 0 0 3.4824 -2.1481 5.0002 H 0 0 0 0 0 0 0 0 0 4.7793 -1.2626 5.8381 H 0 0 0 0 0 0 0 0 0 3.0820 -0.7736 6.0579 H 0 0 0 0 0 0 0 0 0 4.2137 -2.5077 -2.9705 H 0 0 0 0 0 0 0 0 0 2.9778 -2.8888 -4.1935 H 0 0 0 0 0 0 0 0 0 3.8561 -1.3424 -4.2677 H 0 0 0 0 0 0 0 0 0 6.8746 -3.6427 4.8799 H 0 0 0 0 0 0 0 0 0 -2.2049 2.1591 4.5697 H 0 0 0 0 0 0 0 0 0 -1.6603 2.5530 6.2179 H 0 0 0 0 0 0 0 0 0 -0.8390 3.2741 4.8130 H 0 0 0 0 0 0 0 0 0 3.8156 -5.7012 1.4542 H 0 0 0 0 0 0 0 0 0 4.5298 -2.6790 4.4135 H 0 0 0 0 0 0 0 0 0 8.0100 -2.9981 2.7787 H 0 0 0 0 0 0 0 0 0 4.3637 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1 0 2 0 0 16 17 1 0 2 0 0 16 18 1 0 2 0 0 16 20 1 0 2 0 0 16 63 1 0 2 0 0 17 19 1 0 2 0 0 17 25 1 0 2 0 0 18 22 1 0 2 0 0 18 26 1 0 2 0 0 18 29 1 0 2 0 0 19 23 1 0 2 0 0 19 64 1 0 2 0 0 20 21 1 0 2 0 0 20 65 1 0 2 0 0 21 24 1 0 2 0 0 21 27 1 0 2 0 0 22 23 1 0 2 0 0 22 66 1 0 2 0 0 23 67 1 0 2 0 0 23 68 1 0 2 0 0 24 28 1 0 2 0 0 24 33 1 0 2 0 0 24 34 1 0 2 0 0 25 69 1 0 2 0 0 25 70 1 0 2 0 0 26 30 1 0 2 0 0 27 31 1 0 2 0 0 27 71 1 0 2 0 0 27 72 1 0 2 0 0 28 30 1 0 2 0 0 28 32 2 0 2 0 0 29 73 1 0 2 0 0 29 74 1 0 2 0 0 29 75 1 0 2 0 0 30 76 1 0 2 0 0 31 32 1 0 2 0 0 31 77 1 0 2 0 0 32 35 1 0 2 0 0 33 78 1 0 2 0 0 33 79 1 0 2 0 0 33 80 1 0 2 0 0 34 81 1 0 2 0 0 34 82 1 0 2 0 0 34 83 1 0 2 0 0 35 86 1 0 2 0 0 35 87 1 0 2 0 0 35 88 1 0 2 0 0 36 38 1 0 2 0 0 37 41 1 0 2 0 0 38 89 1 0 2 0 0 38 90 1 0 2 0 0 38 91 1 0 2 0 0 39 43 1 0 2 0 0 40 42 1 0 2 0 0 41 44 2 0 2 0 0 41 45 1 0 2 0 0 42 46 1 0 2 0 0 42 92 1 0 2 0 0 43 93 1 0 2 0 0 43 94 1 0 2 0 0 43 95 1 0 2 0 0 44 47 1 0 2 0 0 44 96 1 0 2 0 0 45 48 2 0 2 0 0 45 97 1 0 2 0 0 46 50 1 0 2 0 0 46 98 1 0 2 0 0 47 49 2 0 2 0 0 47 99 1 0 2 0 0 48 49 1 0 2 0 0 48100 1 0 2 0 0 49102 1 0 2 0 0 50 51 2 0 2 0 0 50 52 1 0 2 0 0 51 54 1 0 2 0 0 51104 1 0 2 0 0 52 55 2 0 2 0 0 52105 1 0 2 0 0 53 56 1 0 2 0 0 54 57 2 0 2 0 0 54106 1 0 2 0 0 55 57 1 0 2 0 0 55107 1 0 2 0 0 56 58 2 0 2 0 0 56 59 1 0 2 0 0 57108 1 0 2 0 0 58 60 1 0 2 0 0 58109 1 0 2 0 0 59 61 2 0 2 0 0 59110 1 0 2 0 0 60 62 2 0 2 0 0 60111 1 0 2 0 0 61 62 1 0 2 0 0 61112 1 0 2 0 0 62113 1 0 2 0 0 M END > PACLITAXEL > 712 $$$$ edesign 57 61 0 0 0 0 0 0 0 0999 V2000 3.7045 4.5446 -0.0082 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 1.4093 0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6159 -7.9201 -2.5117 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 -4.6662 -0.0256 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2985 -10.0343 -1.8524 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5549 -10.4820 -0.4049 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6779 -1.8643 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 -2.5761 1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1181 -2.5652 -1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 -4.0606 1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4822 -4.0502 -1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2766 -6.0808 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 -0.4257 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 -6.8313 -1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8620 -8.2825 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0985 0.7539 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 -10.4305 -2.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 -11.7822 -2.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5879 -10.8960 -1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 -12.7798 -2.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9228 -12.3644 -1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9650 -8.7176 -1.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1714 -9.2082 -0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2490 1.8728 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4843 0.9317 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0224 -8.7928 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7990 3.1484 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0073 2.1932 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1707 3.3036 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7669 -1.9085 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6090 -2.1357 2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0705 -2.4679 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 -2.4566 -1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5476 -2.1169 -2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1679 -4.5657 2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.1660 1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5660 -4.1562 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1082 -4.5474 -2.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3364 -6.1595 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0953 -6.5171 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -6.7526 -0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6372 -6.3950 -2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1114 -10.4960 -3.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2183 -9.6770 -2.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7288 -12.1281 -2.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4594 -11.6881 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2685 -12.7604 -3.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2165 -13.7835 -1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4314 -12.5600 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0019 -12.9462 -1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1402 0.0737 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4413 -9.6662 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7136 -8.0605 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7759 -8.3514 -0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1557 4.0158 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0787 2.3293 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 6 1 0 0 0 0 2 25 1 0 0 0 0 3 23 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 18 1 0 0 0 0 5 20 1 0 0 0 0 5 23 1 0 0 0 0 6 14 2 0 0 0 0 7 20 2 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 23 1 0 0 0 0 16 24 2 0 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 30 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 M END > RISPERIDONE > 713 $$$$ edesign 44 45 0 0 0 0 0 0 0 0999 -1.8650 1.1130 -1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0153 1.8657 -0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2240 1.2421 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2782 -0.1310 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1241 -0.8837 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9179 -0.2649 -1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1804 -2.3803 -0.1052 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3981 -3.0384 -1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4552 -4.5578 -1.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6113 -4.9235 -0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3936 -4.2654 0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3365 -2.7460 0.8278 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0495 -2.8433 0.4562 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6533 -2.2502 0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7567 -2.5525 1.1482 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6794 -1.5688 2.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0024 -2.2788 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6485 1.7246 -2.2999 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 3.1238 -2.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9721 2.9383 -0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4378 1.8277 0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 -0.6167 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5784 -0.8532 -1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3362 -2.6852 -1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5744 -2.7778 -2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6103 -5.0266 -2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5171 -4.9110 -0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5494 -4.5703 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6520 -6.0059 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2173 -4.5259 1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4555 -4.6186 1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1814 -2.2771 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7503 -2.5931 -0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5974 -1.1733 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8285 -2.7496 -0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4824 -1.7527 2.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7173 -1.6595 2.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7812 -0.5642 1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0520 -2.9124 -0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8549 -2.4893 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0245 -1.2314 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6044 3.4825 -1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3147 3.2972 -2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9785 3.6589 -2.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 23 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 M END > TRAMADOL > 714 $$$$ edesign 56 59 0 0 0 0 0 0 0 0 0 -0.0163 1.3543 0.0095 O 0 0 0 0 0 0 0 0 0 0.8315 3.8165 -1.2065 O 0 0 0 0 0 0 0 0 0 3.8309 7.5485 1.7226 O 0 0 0 0 0 0 0 0 0 2.8614 8.9271 3.9018 O 0 0 0 0 0 0 0 0 0 -2.4799 -2.5813 0.0115 N 0 0 0 0 0 0 0 0 0 2.8914 5.2395 0.2487 N 0 0 0 0 0 0 0 0 0 -1.1964 -0.7226 0.0096 C 0 0 0 0 0 0 0 0 0 -2.6159 -0.3258 0.0257 C 0 0 0 0 0 0 0 0 0 -1.1743 -2.1241 0.0014 C 0 0 0 0 0 0 0 0 0 -3.3613 -1.5146 0.0262 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.3964 3.3151 0.0065 C 0 0 0 0 0 0 0 0 0 1.3459 1.7859 -0.0012 C 0 0 0 0 0 0 0 0 0 2.8507 3.7767 0.1209 C 0 0 0 0 0 0 0 0 0 0.0502 -2.7868 -0.0143 C 0 0 0 0 0 0 0 0 0 -3.2665 0.9055 0.0387 C 0 0 0 0 0 0 0 0 0 1.2076 -0.6829 -0.0136 C 0 0 0 0 0 0 0 0 0 -4.7507 -1.4471 0.0405 C 0 0 0 0 0 0 0 0 0 1.2265 -2.0684 -0.0217 C 0 0 0 0 0 0 0 0 0 4.3078 5.6148 0.3537 C 0 0 0 0 0 0 0 0 0 -4.6442 0.9518 0.0536 C 0 0 0 0 0 0 0 0 0 -5.3821 -0.2216 0.0541 C 0 0 0 0 0 0 0 0 0 4.4241 7.1342 0.4903 C 0 0 0 0 0 0 0 0 0 3.9638 8.9003 1.7880 C 0 0 0 0 0 0 0 0 0 3.4741 9.5969 2.8891 C 0 0 0 0 0 0 0 0 0 4.5917 9.5865 0.7615 C 0 0 0 0 0 0 0 0 0 3.6118 10.9739 2.9509 C 0 0 0 0 0 0 0 0 0 4.7259 10.9612 0.8294 C 0 0 0 0 0 0 0 0 0 4.2346 11.6534 1.9201 C 0 0 0 0 0 0 0 0 0 2.4761 9.9050 4.8700 C 0 0 0 0 0 0 0 0 0 0.8274 3.6931 0.8559 H 0 0 0 0 0 0 0 0 0 -2.7403 -3.5157 0.0050 H 0 0 0 0 0 0 0 0 0 1.8559 1.4010 0.8819 H 0 0 0 0 0 0 0 0 0 1.8389 1.4106 -0.8980 H 0 0 0 0 0 0 0 0 0 3.3990 3.4745 -0.7714 H 0 0 0 0 0 0 0 0 0 3.3081 3.3222 0.9997 H 0 0 0 0 0 0 0 0 0 0.0783 -3.8665 -0.0200 H 0 0 0 0 0 0 0 0 0 -2.6936 1.8210 0.0383 H 0 0 0 0 0 0 0 0 0 2.1363 -0.1316 -0.0199 H 0 0 0 0 0 0 0 0 0 -5.3351 -2.3553 0.0407 H 0 0 0 0 0 0 0 0 0 2.5556 5.6164 -0.6249 H 0 0 0 0 0 0 0 0 0 2.1719 -2.5903 -0.0335 H 0 0 0 0 0 0 0 0 0 4.7464 5.1366 1.2295 H 0 0 0 0 0 0 0 0 0 4.8373 5.2889 -0.5416 H 0 0 0 0 0 0 0 0 0 -5.1505 1.9057 0.0640 H 0 0 0 0 0 0 0 0 0 -6.4610 -0.1754 0.0648 H 0 0 0 0 0 0 0 0 0 3.9077 7.6143 -0.3409 H 0 0 0 0 0 0 0 0 0 5.4757 7.4206 0.4789 H 0 0 0 0 0 0 0 0 0 1.3630 3.4591 -1.9310 H 0 0 0 0 0 0 0 0 0 4.9768 9.0479 -0.0918 H 0 0 0 0 0 0 0 0 0 3.2324 11.5168 3.8040 H 0 0 0 0 0 0 0 0 0 5.2160 11.4949 0.0286 H 0 0 0 0 0 0 0 0 0 4.3414 12.7270 1.9695 H 0 0 0 0 0 0 0 0 0 3.3620 10.4269 5.2317 H 0 0 0 0 0 0 0 0 0 1.7942 10.6212 4.4116 H 0 0 0 0 0 0 0 0 0 1.9782 9.4126 5.7053 H 0 0 0 0 0 0 0 0 0 1 11 1 0 2 0 0 1 13 1 0 2 0 0 12 2 1 0 2 0 0 2 49 1 0 2 0 0 3 23 1 0 2 0 0 3 24 1 0 2 0 0 4 25 1 0 2 0 0 4 30 1 0 2 0 0 5 9 1 0 2 0 0 5 10 1 0 2 0 0 5 32 1 0 2 0 0 6 14 1 0 2 0 0 6 20 1 0 2 0 0 6 41 1 0 2 0 0 7 8 1 0 2 0 0 7 9 2 0 2 0 0 7 11 1 0 2 0 0 8 10 1 0 2 0 0 8 16 2 0 2 0 0 9 15 1 0 2 0 0 10 18 2 0 2 0 0 11 17 2 0 2 0 0 12 13 1 0 2 0 0 12 14 1 0 2 0 0 12 31 1 0 2 0 0 13 33 1 0 2 0 0 13 34 1 0 2 0 0 14 35 1 0 2 0 0 14 36 1 0 2 0 0 15 19 2 0 2 0 0 15 37 1 0 2 0 0 16 21 1 0 2 0 0 16 38 1 0 2 0 0 17 19 1 0 2 0 0 17 39 1 0 2 0 0 18 22 1 0 2 0 0 18 40 1 0 2 0 0 19 42 1 0 2 0 0 20 23 1 0 2 0 0 20 43 1 0 2 0 0 20 44 1 0 2 0 0 21 22 2 0 2 0 0 21 45 1 0 2 0 0 22 46 1 0 2 0 0 23 47 1 0 2 0 0 23 48 1 0 2 0 0 24 25 1 0 2 0 0 24 26 2 0 2 0 0 25 27 2 0 2 0 0 26 28 1 0 2 0 0 26 50 1 0 2 0 0 27 29 1 0 2 0 0 27 51 1 0 2 0 0 28 29 2 0 2 0 0 28 52 1 0 2 0 0 29 53 1 0 2 0 0 30 54 1 0 2 0 0 30 55 1 0 2 0 0 30 56 1 0 2 0 0 M END > CARVEDILOL > 715 $$$$ edesign 70 72 0 0 0 0 0 0 0 0 0 1.0447 -1.0055 -3.0570 O 0 0 0 0 0 0 0 0 0 -0.9945 0.6256 -1.6697 O 0 0 0 0 0 0 0 0 0 -5.5911 -3.7422 -7.0827 O 0 0 0 0 0 0 0 0 0 -3.9433 -2.9944 -9.1660 O 0 0 0 0 0 0 0 0 0 -0.6329 -1.5520 -1.7731 O 0 0 0 0 0 0 0 0 0 5.8348 -2.1320 -6.8851 O 0 0 0 0 0 0 0 0 0 5.8035 -1.9259 -4.6851 O 0 0 0 0 0 0 0 0 0 -0.4802 -0.8980 -4.6648 N 0 0 0 0 0 0 0 0 0 3.1677 -1.1976 -4.6595 N 0 0 0 0 0 0 0 0 0 -1.5755 -0.6197 -3.7209 C 0 0 0 0 0 0 0 0 0 -2.5879 -1.7588 -3.8281 C 0 0 0 0 0 0 0 0 0 -0.8110 -0.9119 -6.0937 C 0 0 0 0 0 0 0 0 0 -2.9095 -2.0571 -5.2691 C 0 0 0 0 0 0 0 0 0 -2.0929 -1.6766 -6.3111 C 0 0 0 0 0 0 0 0 0 1.8480 -1.5280 -5.2137 C 0 0 0 0 0 0 0 0 0 0.7764 -1.1252 -4.2337 C 0 0 0 0 0 0 0 0 0 4.0281 -0.8480 -5.7976 C 0 0 0 0 0 0 0 0 0 -4.0851 -2.7493 -5.5347 C 0 0 0 0 0 0 0 0 0 -1.0331 -0.5499 -2.3166 C 0 0 0 0 0 0 0 0 0 -2.4414 -1.9944 -7.6170 C 0 0 0 0 0 0 0 0 0 4.3898 0.6369 -5.7262 C 0 0 0 0 0 0 0 0 0 1.7649 -3.0341 -5.4698 C 0 0 0 0 0 0 0 0 0 -4.4384 -3.0648 -6.8334 C 0 0 0 0 0 0 0 0 0 -3.6085 -2.6863 -7.8844 C 0 0 0 0 0 0 0 0 0 3.1246 1.4791 -5.9015 C 0 0 0 0 0 0 0 0 0 5.2871 -1.6747 -5.7482 C 0 0 0 0 0 0 0 0 0 3.4809 2.9417 -5.8312 C 0 0 0 0 0 0 0 0 0 3.8181 3.6271 -6.9833 C 0 0 0 0 0 0 0 0 0 3.4650 3.5992 -4.6154 C 0 0 0 0 0 0 0 0 0 -6.2106 -3.9828 -5.8176 C 0 0 0 0 0 0 0 0 0 -2.9049 -2.4763 -10.0000 C 0 0 0 0 0 0 0 0 0 7.0479 -2.9285 -6.8375 C 0 0 0 0 0 0 0 0 0 4.1450 4.9687 -6.9188 C 0 0 0 0 0 0 0 0 0 3.7918 4.9408 -4.5508 C 0 0 0 0 0 0 0 0 0 4.1342 5.6250 -5.7022 C 0 0 0 0 0 0 0 0 0 7.4578 -3.3189 -8.2590 C 0 0 0 0 0 0 0 0 0 -2.0542 0.3248 -3.9795 H 0 0 0 0 0 0 0 0 0 -2.1731 -2.6521 -3.3611 H 0 0 0 0 0 0 0 0 0 -3.5028 -1.4753 -3.3079 H 0 0 0 0 0 0 0 0 0 -0.9349 0.1117 -6.4473 H 0 0 0 0 0 0 0 0 0 -0.0043 -1.3913 -6.6482 H 0 0 0 0 0 0 0 0 0 1.7030 -0.9915 -6.1514 H 0 0 0 0 0 0 0 0 0 3.4981 -1.0484 -6.7288 H 0 0 0 0 0 0 0 0 0 3.0511 -0.3562 -4.1149 H 0 0 0 0 0 0 0 0 0 -4.7285 -3.0437 -4.7187 H 0 0 0 0 0 0 0 0 0 -1.7958 -1.6985 -8.4306 H 0 0 0 0 0 0 0 0 0 4.8402 0.8550 -4.7578 H 0 0 0 0 0 0 0 0 0 5.0986 0.8767 -6.5188 H 0 0 0 0 0 0 0 0 0 2.0685 -3.5726 -4.5721 H 0 0 0 0 0 0 0 0 0 0.7401 -3.3031 -5.7258 H 0 0 0 0 0 0 0 0 0 2.4268 -3.2996 -6.2941 H 0 0 0 0 0 0 0 0 0 2.6742 1.2610 -6.8699 H 0 0 0 0 0 0 0 0 0 2.4158 1.2393 -5.1089 H 0 0 0 0 0 0 0 0 0 -0.6465 0.6704 -0.7686 H 0 0 0 0 0 0 0 0 0 3.8266 3.1143 -7.9338 H 0 0 0 0 0 0 0 0 0 3.1969 3.0649 -3.7159 H 0 0 0 0 0 0 0 0 0 -7.1434 -4.5264 -5.9674 H 0 0 0 0 0 0 0 0 0 -5.5418 -4.5741 -5.1922 H 0 0 0 0 0 0 0 0 0 -6.4190 -3.0313 -5.3284 H 0 0 0 0 0 0 0 0 0 -3.1306 -2.7003 -11.0426 H 0 0 0 0 0 0 0 0 0 -2.8366 -1.3967 -9.8668 H 0 0 0 0 0 0 0 0 0 -1.9556 -2.9369 -9.7267 H 0 0 0 0 0 0 0 0 0 7.8462 -2.3475 -6.3758 H 0 0 0 0 0 0 0 0 0 6.8682 -3.8294 -6.2508 H 0 0 0 0 0 0 0 0 0 4.4092 5.5040 -7.8188 H 0 0 0 0 0 0 0 0 0 3.7791 5.4547 -3.6010 H 0 0 0 0 0 0 0 0 0 4.3900 6.6730 -5.6517 H 0 0 0 0 0 0 0 0 0 7.6375 -2.4180 -8.8456 H 0 0 0 0 0 0 0 0 0 8.3684 -3.9169 -8.2232 H 0 0 0 0 0 0 0 0 0 6.6595 -3.9000 -8.7207 H 0 0 0 0 0 0 0 0 0 1 16 2 0 2 0 0 2 19 1 0 2 0 0 2 54 1 0 2 0 0 3 23 1 0 2 0 0 3 30 1 0 2 0 0 4 24 1 0 2 0 0 4 31 1 0 2 0 0 5 19 2 0 2 0 0 6 26 1 0 2 0 0 6 32 1 0 2 0 0 7 26 2 0 2 0 0 8 10 1 0 2 0 0 8 12 1 0 2 0 0 8 16 1 0 2 0 0 15 9 1 0 2 0 0 17 9 1 0 2 0 0 9 44 1 0 2 0 0 10 11 1 0 2 0 0 10 19 1 0 2 0 0 10 37 1 0 2 0 0 11 13 1 0 2 0 0 11 38 1 0 2 0 0 11 39 1 0 2 0 0 12 14 1 0 2 0 0 12 40 1 0 2 0 0 12 41 1 0 2 0 0 13 14 1 0 2 0 0 13 18 2 0 2 0 0 14 20 2 0 2 0 0 15 16 1 0 2 0 0 15 22 1 0 2 0 0 15 42 1 0 2 0 0 17 21 1 0 2 0 0 17 26 1 0 2 0 0 17 43 1 0 2 0 0 18 23 1 0 2 0 0 18 45 1 0 2 0 0 20 24 1 0 2 0 0 20 46 1 0 2 0 0 21 25 1 0 2 0 0 21 47 1 0 2 0 0 21 48 1 0 2 0 0 22 49 1 0 2 0 0 22 50 1 0 2 0 0 22 51 1 0 2 0 0 23 24 2 0 2 0 0 25 27 1 0 2 0 0 25 52 1 0 2 0 0 25 53 1 0 2 0 0 27 28 2 0 2 0 0 27 29 1 0 2 0 0 28 33 1 0 2 0 0 28 55 1 0 2 0 0 29 34 2 0 2 0 0 29 56 1 0 2 0 0 30 57 1 0 2 0 0 30 58 1 0 2 0 0 30 59 1 0 2 0 0 31 60 1 0 2 0 0 31 61 1 0 2 0 0 31 62 1 0 2 0 0 32 36 1 0 2 0 0 32 63 1 0 2 0 0 32 64 1 0 2 0 0 33 35 2 0 2 0 0 33 65 1 0 2 0 0 34 35 1 0 2 0 0 34 66 1 0 2 0 0 35 67 1 0 2 0 0 36 68 1 0 2 0 0 36 69 1 0 2 0 0 36 70 1 0 2 0 0 M END > MOEXIPRIL > 716 $$$$ edesign 23 25 0 0 0 0 0 0 0 0999 -0.0166 1.3754 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1656 2.0950 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3843 1.4296 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 -0.6833 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4093 0.0568 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7134 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2589 -2.0442 -0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3547 -2.7653 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5938 -2.1782 -0.0440 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5944 -3.2502 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7723 -4.5216 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4834 -4.1413 -0.0431 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1249 3.8305 0.0118 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8691 2.3291 -0.0239 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1937 -5.6585 -0.0668 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9616 1.8981 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9251 -0.5578 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2724 -0.4135 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2894 -0.4226 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2041 -3.1909 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2214 -3.1997 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 -4.7577 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 1 17 1 0 0 0 0 2 14 1 0 0 0 0 2 3 1 0 0 0 0 3 15 1 0 0 0 0 3 6 2 0 0 0 0 4 5 2 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 23 1 0 0 0 0 M END > ANAGRELIDE > 717 $$$$ edesign 59 64 0 0 0 0 0 0 0 0999 V2000 -0.0163 1.3544 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 -11.2433 -0.0450 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2615 -11.2087 -0.0172 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 0.0250 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9903 -0.2336 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9425 1.6596 -1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9186 1.6461 1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6565 -0.9829 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6086 0.9103 -1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 0.8968 1.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0936 0.6517 -1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0697 0.6383 1.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0219 2.5314 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1915 -0.7131 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 -2.0920 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 -2.7740 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2148 -0.6805 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2369 -2.0589 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0599 -4.2566 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3459 1.7860 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2703 -4.9256 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1503 -4.9693 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2851 -6.3280 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1584 -6.3270 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -7.0379 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -7.0382 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0707 -8.4400 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4953 -8.3949 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2837 -9.1105 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3047 -10.5863 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8104 -0.9516 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0161 2.2903 -2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9752 2.2673 2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5999 -1.6041 -0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5829 -1.6136 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7886 1.6283 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5520 0.2891 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5112 0.2661 2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7647 1.6149 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0370 0.0305 -2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0439 1.1855 -1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0200 1.1721 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9962 0.0076 2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2019 3.2495 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9722 3.0653 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1049 -2.6430 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -0.1262 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1803 -2.5844 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 1.4106 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 2.8753 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8559 1.4011 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1975 -4.3720 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0862 -4.4305 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0967 -6.8615 0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4388 -6.5025 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 -8.9933 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 -8.9323 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4948 -12.2102 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 21 1 0 0 0 0 2 31 1 0 0 0 0 2 59 1 0 0 0 0 3 31 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 32 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 1 0 0 0 0 22 53 1 0 0 0 0 23 25 2 0 0 0 0 23 54 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 56 1 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 M END > ADAPALENE > 718 $$$$ edesign 39 42 0 0 0 0 0 0 0 0 0 -0.0174 1.4291 0.0099 N 0 0 0 0 0 0 0 0 0 2.2158 -0.0628 -1.0849 N 0 0 0 0 0 0 0 0 0 0.2800 2.4260 2.0965 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0.8375 -0.5527 -1.1639 C 0 0 0 0 0 0 0 0 0 1.3624 1.9423 -0.0005 C 0 0 0 0 0 0 0 0 0 2.1290 1.4004 -1.2040 C 0 0 0 0 0 0 0 0 0 -1.3268 -0.7063 -0.0431 C 0 0 0 0 0 0 0 0 0 -0.5512 1.9060 1.1915 C 0 0 0 0 0 0 0 0 0 -2.5622 -0.1512 0.1441 C 0 0 0 0 0 0 0 0 0 -2.8283 1.2993 0.4185 C 0 0 0 0 0 0 0 0 0 -1.8998 1.8550 1.4544 C 0 0 0 0 0 0 0 0 0 2.9046 -0.5443 -2.2897 C 0 0 0 0 0 0 0 0 0 -1.2383 -2.0783 -0.3085 C 0 0 0 0 0 0 0 0 0 -3.6994 -0.9597 0.0796 C 0 0 0 0 0 0 0 0 0 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3.9569 H 0 0 0 0 0 0 0 0 0 1 4 1 0 2 0 0 1 6 1 0 2 0 0 1 9 1 0 2 0 0 2 5 1 0 2 0 0 2 7 1 0 2 0 0 2 13 1 0 2 0 0 3 9 1 0 2 0 0 3 20 2 0 2 0 0 4 5 1 0 2 0 0 4 8 1 0 2 0 0 4 21 1 0 2 0 0 5 22 1 0 2 0 0 5 23 1 0 2 0 0 6 7 1 0 2 0 0 6 24 1 0 2 0 0 6 25 1 0 2 0 0 7 26 1 0 2 0 0 7 27 1 0 2 0 0 8 10 1 0 2 0 0 8 14 2 0 2 0 0 9 12 2 0 2 0 0 10 11 1 0 2 0 0 10 15 2 0 2 0 0 11 12 1 0 2 0 0 11 28 1 0 2 0 0 11 29 1 0 2 0 0 12 16 1 0 2 0 0 13 30 1 0 2 0 0 13 31 1 0 2 0 0 13 32 1 0 2 0 0 14 17 1 0 2 0 0 14 33 1 0 2 0 0 15 18 1 0 2 0 0 15 34 1 0 2 0 0 16 19 2 0 2 0 0 16 35 1 0 2 0 0 17 18 2 0 2 0 0 17 36 1 0 2 0 0 18 37 1 0 2 0 0 19 20 1 0 2 0 0 19 38 1 0 2 0 0 20 39 1 0 2 0 0 M END > MIRTAZAPINE > 719 $$$$ edesign 52 53 0 0 0 0 0 0 0 0 0 -0.2961 1.4260 -0.2628 O 0 0 0 0 0 0 0 0 0 -5.3540 0.9241 -0.5353 O 0 0 0 0 0 0 0 0 0 0.8480 -0.4773 -0.3743 O 0 0 0 0 0 0 0 0 0 -6.0843 -1.1652 -0.7486 O 0 0 0 0 0 0 0 0 0 -2.4326 3.9190 0.5131 O 0 5 0 0 0 0 0 0 0 -3.5744 2.5256 -0.5848 O 0 0 0 0 0 0 0 0 0 -2.4506 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0 0 0 0 0 0 0 0 0 -2.7622 -1.3645 2.3232 H 0 0 0 0 0 0 0 0 0 -0.1027 -3.7748 -0.2510 H 0 0 0 0 0 0 0 0 0 0.4834 -2.3936 -1.2087 H 0 0 0 0 0 0 0 0 0 0.6572 -2.3861 0.5628 H 0 0 0 0 0 0 0 0 0 -4.5244 -4.2136 -0.4909 H 0 0 0 0 0 0 0 0 0 -5.6243 -3.0097 0.2226 H 0 0 0 0 0 0 0 0 0 -5.2640 -2.9636 -1.5199 H 0 0 0 0 0 0 0 0 0 0.3612 3.7939 -1.1896 H 0 0 0 0 0 0 0 0 0 1.6476 1.5486 0.4268 H 0 0 0 0 0 0 0 0 0 1.4611 1.5403 -1.3433 H 0 0 0 0 0 0 0 0 0 -3.2076 3.4875 3.0388 H 0 0 0 0 0 0 0 0 0 -2.9744 -0.4713 4.6082 H 0 0 0 0 0 0 0 0 0 -3.1912 1.9551 4.9663 H 0 0 0 0 0 0 0 0 0 -0.4417 3.5846 1.1471 H 0 0 0 0 0 0 0 0 0 1.2414 3.5929 1.7261 H 0 0 0 0 0 0 0 0 0 0.5621 5.0405 0.9444 H 0 0 0 0 0 0 0 0 0 2.7866 3.5834 -1.6606 H 0 0 0 0 0 0 0 0 0 2.4473 5.0398 -0.6952 H 0 0 0 0 0 0 0 0 0 3.1267 3.5922 0.0865 H 0 0 0 0 0 0 0 0 0 -6.9470 2.2038 -0.8407 H 0 0 0 0 0 0 0 0 0 -6.9743 0.7035 -1.7981 H 0 0 0 0 0 0 0 0 0 -7.3462 0.6559 -0.0580 H 0 0 0 0 0 0 0 0 0 1 15 1 0 2 0 0 1 22 1 0 2 0 0 2 19 1 0 2 0 0 2 28 1 0 2 0 0 3 15 2 0 2 0 0 4 19 2 0 2 0 0 5 8 1 0 2 0 0 6 8 2 0 2 0 0 7 13 1 0 2 0 0 7 14 1 0 2 0 0 7 30 1 0 2 0 0 8 16 1 0 2 0 0 9 10 1 0 2 0 0 9 11 1 0 2 0 0 9 12 1 0 2 0 0 9 29 1 0 2 0 0 10 13 2 0 2 0 0 10 15 1 0 2 0 0 11 14 2 0 2 0 0 11 19 1 0 2 0 0 12 16 1 0 2 0 0 12 17 2 0 2 0 0 13 18 1 0 2 0 0 14 20 1 0 2 0 0 16 23 2 0 2 0 0 17 24 1 0 2 0 0 17 31 1 0 2 0 0 18 32 1 0 2 0 0 18 33 1 0 2 0 0 18 34 1 0 2 0 0 20 35 1 0 2 0 0 20 36 1 0 2 0 0 20 37 1 0 2 0 0 21 22 1 0 2 0 0 21 26 1 0 2 0 0 21 27 1 0 2 0 0 21 38 1 0 2 0 0 22 39 1 0 2 0 0 22 40 1 0 2 0 0 23 25 1 0 2 0 0 23 41 1 0 2 0 0 24 25 2 0 2 0 0 24 42 1 0 2 0 0 25 43 1 0 2 0 0 26 44 1 0 2 0 0 26 45 1 0 2 0 0 26 46 1 0 2 0 0 27 47 1 0 2 0 0 27 48 1 0 2 0 0 27 49 1 0 2 0 0 28 50 1 0 2 0 0 28 51 1 0 2 0 0 28 52 1 0 2 0 0 M END > NISOLDIPINE > 720 $$$$ edesign 20 19 0 0 0 0 0 0 0 0999 -0.0172 1.4612 0.0031 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2171 2.1319 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 -0.0036 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2412 2.2113 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2362 3.5111 0.0272 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4359 4.1851 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4482 5.5563 -0.1638 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3359 1.4650 0.0144 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5572 3.5222 -0.0665 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0357 -0.3525 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4970 -0.3819 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5142 -0.3661 -0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5434 2.4065 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1027 3.1573 0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0139 1.6284 0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4060 4.0070 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2916 6.0354 -0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6135 6.0448 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3224 0.4952 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4009 3.9962 -0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 8 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 M END > METFORMIN > 721 $$$$ edesign 42 43 0 0 0 0 0 0 0 0999 V2000 -0.3593 1.5211 0.0853 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8489 -0.6431 -0.9280 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8294 1.7420 -0.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4649 0.2281 -2.8632 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8442 -3.9310 1.6047 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4563 -5.9434 2.1928 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1385 -4.6576 0.2810 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4637 -6.9543 0.2259 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9423 -5.5425 -0.9053 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6625 -0.5354 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5515 -2.0602 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8377 -2.4708 1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2638 0.0736 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4984 -0.1309 -1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0611 -4.7949 1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7477 -4.6801 2.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3463 -6.0882 1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 -7.1782 0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7508 2.2712 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7645 -0.4089 -1.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 -5.7214 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6517 3.7735 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1661 -0.9404 -1.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1424 -0.1711 1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5495 -2.4981 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 -2.4162 -0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3536 -2.0347 2.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1916 -2.1129 1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1816 -0.2196 -0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3589 -0.2859 0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0503 -0.5453 -1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5283 0.9561 -1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5829 -4.2826 2.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1262 -8.1854 1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7301 4.0974 1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4603 4.2169 -0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3070 4.0927 -0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2464 -1.4849 -0.7856 H 0 0 0 0 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2.2585 -3.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5299 -5.0793 -2.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 4.6650 -4.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6994 4.8656 -5.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9777 5.7552 -3.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0258 6.1527 -5.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3069 7.0256 -3.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9117 3.7120 -6.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8262 7.2239 -5.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4772 -1.4656 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5360 -1.0999 -2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7275 -0.7925 -2.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3309 -1.3747 -3.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5159 -3.3582 -2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4571 -3.7238 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5616 -3.3853 -2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6204 -3.0197 -3.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2731 1.5797 -2.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1121 0.1821 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0 0 0 0 0 0 0 0 0 0 0 -0.5666 -5.0645 -3.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9611 -4.0369 -2.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9136 -2.1988 -3.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4796 -3.2255 -4.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6558 -4.7852 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8735 -3.3445 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4426 1.2505 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2077 -1.0065 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 21 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 22 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 M END > TIZANIDINE > 725 $$$$ edesign 39 41 0 0 0 0 0 0 0 0999 V2000 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8889 4.5333 7.0756 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8368 5.4609 6.3244 F 0 0 0 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1.9076 1.5305 C 0 0 0 0 0 0 0 0 0 -2.5034 1.0575 -1.0591 C 0 0 0 0 0 0 0 0 0 -1.9687 2.8791 3.1586 C 0 0 0 0 0 0 0 0 0 -1.1862 2.3171 4.1083 C 0 0 0 0 0 0 0 0 0 -4.2569 4.8740 0.3882 C 0 0 0 0 0 0 0 0 0 -4.7367 6.2933 0.6986 C 0 0 0 0 0 0 0 0 0 -0.9836 2.1331 -2.1553 H 0 0 0 0 0 0 0 0 0 -3.4147 2.6362 0.5331 H 0 0 0 0 0 0 0 0 0 -0.9025 4.0407 -0.4410 H 0 0 0 0 0 0 0 0 0 -2.4213 3.8933 -1.3508 H 0 0 0 0 0 0 0 0 0 -2.8629 0.9907 -0.0323 H 0 0 0 0 0 0 0 0 0 -3.3105 1.4036 -1.7048 H 0 0 0 0 0 0 0 0 0 -2.1684 0.0749 -1.3914 H 0 0 0 0 0 0 0 0 0 -3.2646 4.5262 2.0976 H 0 0 0 0 0 0 0 0 0 -2.8140 3.4862 3.4473 H 0 0 0 0 0 0 0 0 0 -4.0739 4.7783 -0.6820 H 0 0 0 0 0 0 0 0 0 -5.0205 4.1578 0.6917 H 0 0 0 0 0 0 0 0 0 -5.6591 6.4925 0.1531 H 0 0 0 0 0 0 0 0 0 -4.9198 6.3890 1.7689 H 0 0 0 0 0 0 0 0 0 -3.9732 7.0095 0.3951 H 0 0 0 0 0 0 0 0 0 -2.6498 0.5403 5.6976 H 0 0 0 0 0 0 0 0 0 -2.4848 1.0369 7.2941 H 0 0 0 0 0 0 0 0 0 1 4 2 0 2 0 0 1 5 2 0 2 0 0 1 10 1 0 2 0 0 1 14 1 0 2 0 0 2 14 1 0 2 0 0 2 17 1 0 2 0 0 3 6 2 0 2 0 0 3 7 2 0 2 0 0 3 9 1 0 2 0 0 3 17 1 0 2 0 0 11 8 1 0 2 0 0 8 18 1 0 2 0 0 8 27 1 0 2 0 0 9 34 1 0 2 0 0 9 35 1 0 2 0 0 10 12 1 0 2 0 0 10 15 1 0 2 0 0 10 20 1 0 2 0 0 11 12 1 0 2 0 0 11 13 1 0 2 0 0 11 21 1 0 2 0 0 12 22 1 0 2 0 0 12 23 1 0 2 0 0 13 14 2 0 2 0 0 13 16 1 0 2 0 0 15 24 1 0 2 0 0 15 25 1 0 2 0 0 15 26 1 0 2 0 0 16 17 2 0 2 0 0 16 28 1 0 2 0 0 18 19 1 0 2 0 0 18 29 1 0 2 0 0 18 30 1 0 2 0 0 19 31 1 0 2 0 0 19 32 1 0 2 0 0 19 33 1 0 2 0 0 M END > DORZOLAMIDE > 727 $$$$ edesign 28 29 0 0 0 0 0 0 0 0 0 0.0825 1.5814 0.0144 O 0 0 0 0 0 0 0 0 0 1.6181 3.0527 -1.9489 O 0 0 0 0 0 0 0 0 0 -0.8899 1.7578 -2.0716 O 0 0 0 0 0 0 0 0 0 -0.5970 -1.3765 -5.2022 O 0 0 0 0 0 0 0 0 0 -0.2752 -0.2728 -1.4390 N 0 0 0 0 0 0 0 0 0 -0.7598 0.2341 -3.6732 N 0 0 0 0 0 0 0 0 0 -0.1636 0.1634 -0.0449 C 0 0 0 0 0 0 0 0 0 1.5194 1.6782 0.0364 C 0 0 0 0 0 0 0 0 0 1.0324 -0.4876 0.6115 C 0 0 0 0 0 0 0 0 0 2.0073 0.3899 0.6586 C 0 0 0 0 0 0 0 0 0 2.0616 1.8156 -1.3877 C 0 0 0 0 0 0 0 0 0 -0.0040 -1.5735 -1.7659 C 0 0 0 0 0 0 0 0 0 -0.6488 0.6080 -2.3849 C 0 0 0 0 0 0 0 0 0 -0.1073 -1.9755 -3.0508 C 0 0 0 0 0 0 0 0 0 -0.4962 -1.0372 -4.0370 C 0 0 0 0 0 0 0 0 0 0.1878 -3.4039 -3.4300 C 0 0 0 0 0 0 0 0 0 -1.0745 -0.0836 0.5003 H 0 0 0 0 0 0 0 0 0 1.8300 2.5298 0.6418 H 0 0 0 0 0 0 0 0 0 1.0770 -1.5021 0.9792 H 0 0 0 0 0 0 0 0 0 2.9907 0.2203 1.0717 H 0 0 0 0 0 0 0 0 0 1.6964 0.9887 -1.9968 H 0 0 0 0 0 0 0 0 0 3.1512 1.7967 -1.3651 H 0 0 0 0 0 0 0 0 0 0.2917 -2.2752 -1.0000 H 0 0 0 0 0 0 0 0 0 -1.0304 0.8819 -4.3426 H 0 0 0 0 0 0 0 0 0 -0.7268 -3.9933 -3.3654 H 0 0 0 0 0 0 0 0 0 0.5704 -3.4373 -4.4501 H 0 0 0 0 0 0 0 0 0 0.9333 -3.8141 -2.7487 H 0 0 0 0 0 0 0 0 0 1.9809 3.0994 -2.8441 H 0 0 0 0 0 0 0 0 0 1 7 1 0 2 0 0 1 8 1 0 2 0 0 2 11 1 0 2 0 0 2 28 1 0 2 0 0 3 13 2 0 2 0 0 4 15 2 0 2 0 0 7 5 1 0 2 0 0 5 12 1 0 2 0 0 5 13 1 0 2 0 0 6 13 1 0 2 0 0 6 15 1 0 2 0 0 6 24 1 0 2 0 0 7 9 1 0 2 0 0 7 17 1 0 2 0 0 8 10 1 0 2 0 0 8 11 1 0 2 0 0 8 18 1 0 2 0 0 9 10 2 0 2 0 0 9 19 1 0 2 0 0 10 20 1 0 2 0 0 11 21 1 0 2 0 0 11 22 1 0 2 0 0 12 14 2 0 2 0 0 12 23 1 0 2 0 0 14 15 1 0 2 0 0 14 16 1 0 2 0 0 16 25 1 0 2 0 0 16 26 1 0 2 0 0 16 27 1 0 2 0 0 M END > STAVUDINE > 728 $$$$ edesign 39 42 0 0 0 0 0 0 0 0 0 -0.0174 1.4291 0.0099 N 0 0 0 0 0 0 0 0 0 2.2360 -0.0741 1.0459 N 0 0 0 0 0 0 0 0 0 0.2403 2.4482 -2.0712 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0.8595 -0.5650 1.1459 C 0 0 0 0 0 0 0 0 0 1.3624 1.9423 -0.0005 C 0 0 0 0 0 0 0 0 0 2.1517 1.3877 1.1823 C 0 0 0 0 0 0 0 0 0 -1.3258 -0.7068 0.0650 C 0 0 0 0 0 0 0 0 0 -0.5736 1.9186 -1.1561 C 0 0 0 0 0 0 0 0 0 -2.5645 -0.1498 -0.0925 C 0 0 0 0 0 0 0 0 0 -2.8356 1.3035 -0.3462 C 0 0 0 0 0 0 0 0 0 -1.9269 1.8703 -1.3938 C 0 0 0 0 0 0 0 0 0 2.9477 -0.5684 2.2322 C 0 0 0 0 0 0 0 0 0 -1.2324 -2.0816 0.3139 C 0 0 0 0 0 0 0 0 0 -3.7004 -0.9590 -0.0146 C 0 0 0 0 0 0 0 0 0 -2.4453 2.3493 -2.5840 C 0 0 0 0 0 0 0 0 0 -2.3514 -2.8759 0.3946 C 0 0 0 0 0 0 0 0 0 -3.6016 -2.3099 0.2275 C 0 0 0 0 0 0 0 0 0 -1.5631 2.8871 -3.5130 C 0 0 0 0 0 0 0 0 0 -0.2158 2.9209 -3.2129 C 0 0 0 0 0 0 0 0 0 0.4750 -0.3147 -0.9296 H 0 0 0 0 0 0 0 0 0 0.8613 -1.6538 1.0931 H 0 0 0 0 0 0 0 0 0 0.4348 -0.2527 2.0999 H 0 0 0 0 0 0 0 0 0 1.8495 1.6443 -0.9289 H 0 0 0 0 0 0 0 0 0 1.3414 3.0304 0.0601 H 0 0 0 0 0 0 0 0 0 1.6425 1.6396 2.1125 H 0 0 0 0 0 0 0 0 0 3.1551 1.8134 1.1845 H 0 0 0 0 0 0 0 0 0 -3.8690 1.4193 -0.6731 H 0 0 0 0 0 0 0 0 0 -2.6951 1.8574 0.5820 H 0 0 0 0 0 0 0 0 0 2.9244 -1.6582 2.2420 H 0 0 0 0 0 0 0 0 0 3.9825 -0.2274 2.2034 H 0 0 0 0 0 0 0 0 0 2.4641 -0.1866 3.1313 H 0 0 0 0 0 0 0 0 0 -0.2581 -2.5286 0.4453 H 0 0 0 0 0 0 0 0 0 -4.6761 -0.5152 -0.1467 H 0 0 0 0 0 0 0 0 0 -3.5055 2.3061 -2.7852 H 0 0 0 0 0 0 0 0 0 -2.2547 -3.9341 0.5877 H 0 0 0 0 0 0 0 0 0 -4.4902 -2.9209 0.2859 H 0 0 0 0 0 0 0 0 0 -1.9254 3.2720 -4.4548 H 0 0 0 0 0 0 0 0 0 0.4762 3.3423 -3.9269 H 0 0 0 0 0 0 0 0 0 1 4 1 0 2 0 0 1 6 1 0 2 0 0 1 9 1 0 2 0 0 2 5 1 0 2 0 0 2 7 1 0 2 0 0 2 13 1 0 2 0 0 3 9 1 0 2 0 0 3 20 2 0 2 0 0 4 5 1 0 2 0 0 4 8 1 0 2 0 0 4 21 1 0 2 0 0 5 22 1 0 2 0 0 5 23 1 0 2 0 0 6 7 1 0 2 0 0 6 24 1 0 2 0 0 6 25 1 0 2 0 0 7 26 1 0 2 0 0 7 27 1 0 2 0 0 8 10 1 0 2 0 0 8 14 2 0 2 0 0 9 12 2 0 2 0 0 10 11 1 0 2 0 0 10 15 2 0 2 0 0 11 12 1 0 2 0 0 11 28 1 0 2 0 0 11 29 1 0 2 0 0 12 16 1 0 2 0 0 13 30 1 0 2 0 0 13 31 1 0 2 0 0 13 32 1 0 2 0 0 14 17 1 0 2 0 0 14 33 1 0 2 0 0 15 18 1 0 2 0 0 15 34 1 0 2 0 0 16 19 2 0 2 0 0 16 35 1 0 2 0 0 17 18 2 0 2 0 0 17 36 1 0 2 0 0 18 37 1 0 2 0 0 19 20 1 0 2 0 0 19 38 1 0 2 0 0 20 39 1 0 2 0 0 M END > MIRTAZAPINE > 729 $$$$ edesign 46 47 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 0.5839 -3.2729 3.5792 O 0 0 0 0 0 0 0 0 0 2.7342 -1.8637 4.5679 O 0 0 0 0 0 0 0 0 0 2.9458 -2.0402 -11.8666 O 0 0 0 0 0 0 0 0 0 0.0077 -0.0109 -2.4469 N 0 0 0 0 0 0 0 0 0 0.0529 -0.0448 -4.8952 C 0 0 0 0 0 0 0 0 0 0.8184 -0.5721 -6.1105 C 0 0 0 0 0 0 0 0 0 0.7427 -0.5171 -3.6137 C 0 0 0 0 0 0 0 0 0 0.7182 -0.4975 -1.2568 C 0 0 0 0 0 0 0 0 0 0.1287 -0.0998 -7.3919 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0.8827 -0.6192 -8.5889 C 0 0 0 0 0 0 0 0 0 0.7309 -0.5033 1.2229 C 0 0 0 0 0 0 0 0 0 0.3190 -1.6676 1.8440 C 0 0 0 0 0 0 0 0 0 1.8136 0.2011 1.7160 C 0 0 0 0 0 0 0 0 0 0.5496 -1.8445 -9.1359 C 0 0 0 0 0 0 0 0 0 1.9025 0.1331 -9.1418 C 0 0 0 0 0 0 0 0 0 0.9881 -2.1280 2.9667 C 0 0 0 0 0 0 0 0 0 2.4855 -0.2527 2.8356 C 0 0 0 0 0 0 0 0 0 1.2389 -2.3226 -10.2335 C 0 0 0 0 0 0 0 0 0 2.5949 -0.3405 -10.2393 C 0 0 0 0 0 0 0 0 0 2.0743 -1.4159 3.4663 C 0 0 0 0 0 0 0 0 0 2.2661 -1.5721 -10.7868 C 0 0 0 0 0 0 0 0 0 0.0385 1.0448 -4.9196 H 0 0 0 0 0 0 0 0 0 -0.9693 -0.4224 -4.9179 H 0 0 0 0 0 0 0 0 0 1.8407 -0.1946 -6.0878 H 0 0 0 0 0 0 0 0 0 0.8329 -1.6617 -6.0860 H 0 0 0 0 0 0 0 0 0 1.7650 -0.1396 -3.5910 H 0 0 0 0 0 0 0 0 0 0.7572 -1.6067 -3.5893 H 0 0 0 0 0 0 0 0 0 0.7330 -1.5874 -1.2628 H 0 0 0 0 0 0 0 0 0 1.7408 -0.1202 -1.2645 H 0 0 0 0 0 0 0 0 0 -0.8936 -0.4774 -7.4146 H 0 0 0 0 0 0 0 0 0 0.1142 0.9898 -7.4163 H 0 0 0 0 0 0 0 0 0 -1.0205 -0.3814 0.0098 H 0 0 0 0 0 0 0 0 0 0.1081 0.9931 -2.4542 H 0 0 0 0 0 0 0 0 0 -0.5245 -2.2182 1.4545 H 0 0 0 0 0 0 0 0 0 2.1353 1.1077 1.2251 H 0 0 0 0 0 0 0 0 0 -0.2499 -2.4286 -8.7046 H 0 0 0 0 0 0 0 0 0 2.1578 1.0920 -8.7154 H 0 0 0 0 0 0 0 0 0 0.9045 1.7168 0.0026 H 0 0 0 0 0 0 0 0 0 3.3312 0.2993 3.2186 H 0 0 0 0 0 0 0 0 0 0.9786 -3.2800 -10.6602 H 0 0 0 0 0 0 0 0 0 3.3912 0.2477 -10.6711 H 0 0 0 0 0 0 0 0 0 1.0705 -3.9985 3.1645 H 0 0 0 0 0 0 0 0 0 3.4397 -2.4457 4.2537 H 0 0 0 0 0 0 0 0 0 2.4789 -1.7207 -12.6508 H 0 0 0 0 0 0 0 0 0 11 1 1 0 2 0 0 1 40 1 0 2 0 0 2 18 1 0 2 0 0 2 44 1 0 2 0 0 3 22 1 0 2 0 0 3 45 1 0 2 0 0 4 23 1 0 2 0 0 4 46 1 0 2 0 0 5 8 1 0 2 0 0 5 9 1 0 2 0 0 5 35 1 0 2 0 0 6 7 1 0 2 0 0 6 8 1 0 2 0 0 6 24 1 0 2 0 0 6 25 1 0 2 0 0 7 10 1 0 2 0 0 7 26 1 0 2 0 0 7 27 1 0 2 0 0 8 28 1 0 2 0 0 8 29 1 0 2 0 0 9 11 1 0 2 0 0 9 30 1 0 2 0 0 9 31 1 0 2 0 0 10 12 1 0 2 0 0 10 32 1 0 2 0 0 10 33 1 0 2 0 0 11 13 1 0 2 0 0 11 34 1 0 2 0 0 12 16 2 0 2 0 0 12 17 1 0 2 0 0 13 14 2 0 2 0 0 13 15 1 0 2 0 0 14 18 1 0 2 0 0 14 36 1 0 2 0 0 15 19 2 0 2 0 0 15 37 1 0 2 0 0 16 20 1 0 2 0 0 16 38 1 0 2 0 0 17 21 2 0 2 0 0 17 39 1 0 2 0 0 18 22 2 0 2 0 0 19 22 1 0 2 0 0 19 41 1 0 2 0 0 20 23 2 0 2 0 0 20 42 1 0 2 0 0 21 23 1 0 2 0 0 21 43 1 0 2 0 0 M END > ARBUTAMINE > DISCONTINUED > 730 $$$$ edesign 29 28 0 0 0 0 0 0 0 0999 V2000 -0.0161 1.3381 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0491 -9.9887 -0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 -0.5939 -0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8963 -9.4899 -0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0072 -4.5588 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3072 -3.0585 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3217 -5.3417 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9927 -2.2755 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0217 -6.8420 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2926 -0.7753 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3362 -7.6249 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0408 -9.1027 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 -4.8095 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4237 -4.8190 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8907 -2.7982 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8737 -2.8077 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8882 -5.0910 0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9052 -5.0814 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4091 -2.5358 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4261 -2.5263 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4552 -7.0927 -0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4382 -7.1023 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8762 -0.5150 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8592 -0.5245 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9028 -7.3742 0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9198 -7.3646 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8146 1.8329 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8595 -10.9369 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 28 1 0 0 0 0 2 13 1 0 0 0 0 2 29 1 0 0 0 0 3 12 2 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 M END > AZELAIC ACID > 731 $$$$ edesign 57 58 0 0 0 0 0 0 0 0 0 -0.0175 1.4371 0.0099 O 0 0 0 0 0 0 0 0 0 -1.5894 1.0398 -2.5879 O 0 0 0 0 0 0 0 0 0 1.7151 -3.1485 -4.9498 O 0 0 0 0 0 0 0 0 0 -0.0507 6.3811 5.4203 O 0 0 0 0 0 0 0 0 0 1.6901 5.0682 5.0606 O 0 0 0 0 0 0 0 0 0 1.1645 -0.3215 -0.9940 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0.5493 -0.0973 -2.3862 C 0 0 0 0 0 0 0 0 0 -0.9762 -0.2003 -2.2299 C 0 0 0 0 0 0 0 0 0 -1.2486 -0.5144 -0.7463 C 0 0 0 0 0 0 0 0 0 2.1364 0.8435 -0.6868 C 0 0 0 0 0 0 0 0 0 1.2695 1.8821 0.0000 C 0 0 0 0 0 0 0 0 0 1.0398 -1.1557 -3.3403 C 0 0 0 0 0 0 0 0 0 1.6914 3.0242 0.5024 C 0 0 0 0 0 0 0 0 0 1.7055 -0.8113 -4.4147 C 0 0 0 0 0 0 0 0 0 2.1960 -1.8698 -5.3688 C 0 0 0 0 0 0 0 0 0 0.7145 3.9650 1.1594 C 0 0 0 0 0 0 0 0 0 1.6789 -1.5667 -6.7765 C 0 0 0 0 0 0 0 0 0 1.1905 4.2858 2.5776 C 0 0 0 0 0 0 0 0 0 2.2772 -2.5683 -7.7662 C 0 0 0 0 0 0 0 0 0 0.1987 5.2409 3.2446 C 0 0 0 0 0 0 0 0 0 1.7601 -2.2652 -9.1739 C 0 0 0 0 0 0 0 0 0 2.3585 -3.2668 -10.1637 C 0 0 0 0 0 0 0 0 0 0.6676 5.5569 4.6416 C 0 0 0 0 0 0 0 0 0 1.8414 -2.9637 -11.5714 C 0 0 0 0 0 0 0 0 0 1.5970 -1.3136 -0.8648 H 0 0 0 0 0 0 0 0 0 0.1395 -0.4418 0.9908 H 0 0 0 0 0 0 0 0 0 0.8184 0.8922 -2.7558 H 0 0 0 0 0 0 0 0 0 -1.3623 -1.0024 -2.8588 H 0 0 0 0 0 0 0 0 0 -1.3655 -1.5884 -0.6013 H 0 0 0 0 0 0 0 0 0 -2.1379 0.0146 -0.4037 H 0 0 0 0 0 0 0 0 0 2.9324 0.5104 -0.0208 H 0 0 0 0 0 0 0 0 0 2.5537 1.2454 -1.6101 H 0 0 0 0 0 0 0 0 0 0.8426 -2.1981 -3.1382 H 0 0 0 0 0 0 0 0 0 -2.5425 0.9236 -2.4732 H 0 0 0 0 0 0 0 0 0 2.7374 3.2865 0.4434 H 0 0 0 0 0 0 0 0 0 1.9027 0.2311 -4.6168 H 0 0 0 0 0 0 0 0 0 3.2859 -1.8758 -5.3755 H 0 0 0 0 0 0 0 0 0 0.6516 4.8862 0.5801 H 0 0 0 0 0 0 0 0 0 -0.2683 3.4957 1.2034 H 0 0 0 0 0 0 0 0 0 0.5920 -1.6479 -6.7896 H 0 0 0 0 0 0 0 0 0 1.9711 -0.5559 -7.0611 H 0 0 0 0 0 0 0 0 0 1.2534 3.3645 3.1568 H 0 0 0 0 0 0 0 0 0 2.1733 4.7550 2.5336 H 0 0 0 0 0 0 0 0 0 3.3641 -2.4870 -7.7531 H 0 0 0 0 0 0 0 0 0 1.9850 -3.5791 -7.4816 H 0 0 0 0 0 0 0 0 0 0.7493 -3.1003 -4.9577 H 0 0 0 0 0 0 0 0 0 0.6733 -2.3464 -9.1871 H 0 0 0 0 0 0 0 0 0 2.0524 -1.2544 -9.4585 H 0 0 0 0 0 0 0 0 0 0.1358 6.1621 2.6654 H 0 0 0 0 0 0 0 0 0 -0.7841 4.7716 3.2887 H 0 0 0 0 0 0 0 0 0 3.4454 -3.1855 -10.1505 H 0 0 0 0 0 0 0 0 0 2.0662 -4.2776 -9.8791 H 0 0 0 0 0 0 0 0 0 0.7545 -3.0450 -11.5846 H 0 0 0 0 0 0 0 0 0 2.1336 -1.9529 -11.8560 H 0 0 0 0 0 0 0 0 0 2.2677 -3.6773 -12.2765 H 0 0 0 0 0 0 0 0 0 0.2501 6.5839 6.3166 H 0 0 0 0 0 0 0 0 0 1 7 1 0 2 0 0 1 12 1 0 2 0 0 9 2 1 0 2 0 0 2 35 1 0 2 0 0 16 3 1 0 2 0 0 3 47 1 0 2 0 0 4 24 1 0 2 0 0 4 57 1 0 2 0 0 5 24 2 0 2 0 0 6 7 1 0 2 0 0 6 8 1 0 2 0 0 6 11 1 0 2 0 0 6 26 1 0 2 0 0 7 10 1 0 2 0 0 7 27 1 0 2 0 0 8 9 1 0 2 0 0 8 13 1 0 2 0 0 8 28 1 0 2 0 0 9 10 1 0 2 0 0 9 29 1 0 2 0 0 10 30 1 0 2 0 0 10 31 1 0 2 0 0 11 12 1 0 2 0 0 11 32 1 0 2 0 0 11 33 1 0 2 0 0 12 14 2 0 2 0 0 13 15 2 0 2 0 0 13 34 1 0 2 0 0 14 17 1 0 2 0 0 14 36 1 0 2 0 0 15 16 1 0 2 0 0 15 37 1 0 2 0 0 16 18 1 0 2 0 0 16 38 1 0 2 0 0 17 19 1 0 2 0 0 17 39 1 0 2 0 0 17 40 1 0 2 0 0 18 20 1 0 2 0 0 18 41 1 0 2 0 0 18 42 1 0 2 0 0 19 21 1 0 2 0 0 19 43 1 0 2 0 0 19 44 1 0 2 0 0 20 22 1 0 2 0 0 20 45 1 0 2 0 0 20 46 1 0 2 0 0 21 24 1 0 2 0 0 21 50 1 0 2 0 0 21 51 1 0 2 0 0 22 23 1 0 2 0 0 22 48 1 0 2 0 0 22 49 1 0 2 0 0 23 25 1 0 2 0 0 23 52 1 0 2 0 0 23 53 1 0 2 0 0 25 54 1 0 2 0 0 25 55 1 0 2 0 0 25 56 1 0 2 0 0 M END > EPOPROSTENOL > 732 $$$$ edesign 111116 0 0 0 0 0 0 0 0 0 -0.4827 -0.3687 -0.0429 O 0 0 0 0 0 0 0 0 0 2.2967 -2.0662 -0.1566 O 0 0 0 0 0 0 0 0 0 3.6439 -1.6441 3.3875 O 0 0 0 0 0 0 0 0 0 3.9399 1.0423 0.9390 O 0 0 0 0 0 0 0 0 0 -1.3579 -1.8679 3.8887 O 0 0 0 0 0 0 0 0 0 1.0151 -1.7232 5.1538 O 0 0 0 0 0 0 0 0 0 0.7244 1.6715 4.9041 O 0 0 0 0 0 0 0 0 0 6.0590 -0.9927 4.6575 O 0 0 0 0 0 0 0 0 0 1.1143 -1.8827 -2.0144 O 0 0 0 0 0 0 0 0 0 3.5443 -3.4926 2.1629 O 0 0 0 0 0 0 0 0 0 7.1719 0.0209 6.2754 O 0 0 0 0 0 0 0 0 0 8.3804 -2.0857 7.2460 O 0 0 0 0 0 0 0 0 0 11.1688 -0.2575 3.4850 O 0 0 0 0 0 0 0 0 0 10.0836 -2.0088 2.6601 O 0 0 0 0 0 0 0 0 0 9.6537 -1.4780 4.7729 N 0 0 0 0 0 0 0 0 0 1.7298 -1.0780 2.0561 C 0 0 0 0 0 0 0 0 0 1.3233 -1.2531 0.5965 C 0 0 0 0 0 0 0 0 0 0.6076 -0.7885 3.0071 C 0 0 0 0 0 0 0 0 0 -0.1196 -1.6878 0.3751 C 0 0 0 0 0 0 0 0 0 3.1747 -0.8230 2.2674 C 0 0 0 0 0 0 0 0 0 3.8612 0.5142 2.2676 C 0 0 0 0 0 0 0 0 0 -0.3137 -2.0400 2.9291 C 0 0 0 0 0 0 0 0 0 -0.9146 -2.2083 1.5531 C 0 0 0 0 0 0 0 0 0 3.2186 1.5493 3.1952 C 0 0 0 0 0 0 0 0 0 0.8901 0.0082 -0.1421 C 0 0 0 0 0 0 0 0 0 1.0721 -0.7221 4.4531 C 0 0 0 0 0 0 0 0 0 5.2963 0.3240 2.7958 C 0 0 0 0 0 0 0 0 0 2.9625 0.7861 4.4579 C 0 0 0 0 0 0 0 0 0 -0.3028 0.3792 2.6587 C 0 0 0 0 0 0 0 0 0 1.6092 0.5692 5.0468 C 0 0 0 0 0 0 0 0 0 5.3654 0.2357 4.3047 C 0 0 0 0 0 0 0 0 0 4.0288 0.2208 4.9811 C 0 0 0 0 0 0 0 0 0 4.2182 2.6928 3.4964 C 0 0 0 0 0 0 0 0 0 2.0245 2.2235 2.5445 C 0 0 0 0 0 0 0 0 0 3.9567 -0.4635 6.3167 C 0 0 0 0 0 0 0 0 0 2.0940 -2.3202 -1.4590 C 0 0 0 0 0 0 0 0 0 3.7644 -2.9778 3.2409 C 0 0 0 0 0 0 0 0 0 3.0885 -3.1509 -2.2283 C 0 0 0 0 0 0 0 0 0 6.9555 -0.9940 5.6565 C 0 0 0 0 0 0 0 0 0 4.1641 -3.8142 4.3911 C 0 0 0 0 0 0 0 0 0 7.6923 -2.2613 6.0060 C 0 0 0 0 0 0 0 0 0 4.1359 -5.2064 4.2891 C 0 0 0 0 0 0 0 0 0 4.5772 -3.2160 5.5832 C 0 0 0 0 0 0 0 0 0 8.7026 -2.5845 4.9034 C 0 0 0 0 0 0 0 0 0 4.5104 -5.9814 5.3671 C 0 0 0 0 0 0 0 0 0 4.9490 -4.0030 6.6533 C 0 0 0 0 0 0 0 0 0 4.9129 -5.3821 6.5475 C 0 0 0 0 0 0 0 0 0 9.4459 -3.8467 5.2575 C 0 0 0 0 0 0 0 0 0 9.0252 -5.0620 4.7504 C 0 0 0 0 0 0 0 0 0 10.5518 -3.7886 6.0848 C 0 0 0 0 0 0 0 0 0 10.2947 -1.2745 3.6049 C 0 0 0 0 0 0 0 0 0 9.7070 -6.2198 5.0752 C 0 0 0 0 0 0 0 0 0 11.2337 -4.9464 6.4096 C 0 0 0 0 0 0 0 0 0 10.8098 -6.1623 5.9068 C 0 0 0 0 0 0 0 0 0 11.8593 -0.0383 2.2267 C 0 0 0 0 0 0 0 0 0 10.8343 0.2231 1.1212 C 0 0 0 0 0 0 0 0 0 12.7872 1.1711 2.3581 C 0 0 0 0 0 0 0 0 0 12.6841 -1.2780 1.8747 C 0 0 0 0 0 0 0 0 0 1.7829 -2.2377 2.3044 H 0 0 0 0 0 0 0 0 0 -0.1976 -2.3984 -0.4835 H 0 0 0 0 0 0 0 0 0 3.6818 -1.3545 1.3918 H 0 0 0 0 0 0 0 0 0 0.2803 -2.9095 3.1926 H 0 0 0 0 0 0 0 0 0 -1.9107 -1.7317 1.5463 H 0 0 0 0 0 0 0 0 0 -1.1108 -3.2848 1.3944 H 0 0 0 0 0 0 0 0 0 1.2442 0.0313 -1.1829 H 0 0 0 0 0 0 0 0 0 1.1339 0.9377 0.3654 H 0 0 0 0 0 0 0 0 0 5.6631 -0.6191 2.3814 H 0 0 0 0 0 0 0 0 0 5.9255 1.1200 2.4292 H 0 0 0 0 0 0 0 0 0 -0.7705 0.1990 1.6908 H 0 0 0 0 0 0 0 0 0 -1.0743 0.4788 3.4222 H 0 0 0 0 0 0 0 0 0 0.2842 1.2966 2.6134 H 0 0 0 0 0 0 0 0 0 1.6913 0.4147 6.1458 H 0 0 0 0 0 0 0 0 0 5.9456 1.0682 4.6895 H 0 0 0 0 0 0 0 0 0 4.4384 3.2346 2.5766 H 0 0 0 0 0 0 0 0 0 3.7804 3.3757 4.2244 H 0 0 0 0 0 0 0 0 0 5.1395 2.2731 3.9003 H 0 0 0 0 0 0 0 0 0 1.5443 1.5273 1.8568 H 0 0 0 0 0 0 0 0 0 1.3128 2.5234 3.3138 H 0 0 0 0 0 0 0 0 0 2.3588 3.1039 1.9957 H 0 0 0 0 0 0 0 0 0 4.4464 0.4066 0.4151 H 0 0 0 0 0 0 0 0 0 -1.9227 -2.6507 3.8307 H 0 0 0 0 0 0 0 0 0 3.6004 -1.4849 6.1829 H 0 0 0 0 0 0 0 0 0 4.9478 -0.4809 6.7700 H 0 0 0 0 0 0 0 0 0 3.2696 0.0789 6.9662 H 0 0 0 0 0 0 0 0 0 -0.0939 1.4341 5.3612 H 0 0 0 0 0 0 0 0 0 2.7576 -3.2486 -3.2623 H 0 0 0 0 0 0 0 0 0 4.0640 -2.6652 -2.2035 H 0 0 0 0 0 0 0 0 0 3.1633 -4.1397 -1.7758 H 0 0 0 0 0 0 0 0 0 6.9805 -3.0817 6.0985 H 0 0 0 0 0 0 0 0 0 3.8213 -5.6755 3.3686 H 0 0 0 0 0 0 0 0 0 4.6058 -2.1396 5.6671 H 0 0 0 0 0 0 0 0 0 8.1770 -2.7252 3.9589 H 0 0 0 0 0 0 0 0 0 4.4892 -7.0584 5.2896 H 0 0 0 0 0 0 0 0 0 5.2688 -3.5416 7.5760 H 0 0 0 0 0 0 0 0 0 8.9986 -1.3526 7.1212 H 0 0 0 0 0 0 0 0 0 5.2047 -5.9936 7.3885 H 0 0 0 0 0 0 0 0 0 9.8222 -0.8917 5.5271 H 0 0 0 0 0 0 0 0 0 8.1636 -5.1069 4.1007 H 0 0 0 0 0 0 0 0 0 10.8834 -2.8386 6.4771 H 0 0 0 0 0 0 0 0 0 9.3779 -7.1693 4.6796 H 0 0 0 0 0 0 0 0 0 12.0979 -4.9009 7.0557 H 0 0 0 0 0 0 0 0 0 11.3423 -7.0669 6.1608 H 0 0 0 0 0 0 0 0 0 10.2468 1.1063 1.3719 H 0 0 0 0 0 0 0 0 0 11.3527 0.3877 0.1766 H 0 0 0 0 0 0 0 0 0 10.1733 -0.6385 1.0276 H 0 0 0 0 0 0 0 0 0 13.5174 0.9850 3.1456 H 0 0 0 0 0 0 0 0 0 13.3056 1.3357 1.4134 H 0 0 0 0 0 0 0 0 0 12.1997 2.0543 2.6088 H 0 0 0 0 0 0 0 0 0 12.0230 -2.1396 1.7811 H 0 0 0 0 0 0 0 0 0 13.2024 -1.1134 0.9301 H 0 0 0 0 0 0 0 0 0 13.4143 -1.4641 2.6623 H 0 0 0 0 0 0 0 0 0 1 19 1 0 2 0 0 1 25 1 0 2 0 0 17 2 1 0 2 0 0 2 36 1 0 2 0 0 20 3 1 0 2 0 0 3 37 1 0 2 0 0 21 4 1 0 2 0 0 4 80 1 0 2 0 0 22 5 1 0 2 0 0 5 81 1 0 2 0 0 6 26 2 0 2 0 0 30 7 1 0 2 0 0 7 85 1 0 2 0 0 31 8 1 0 2 0 0 8 39 1 0 2 0 0 9 36 2 0 2 0 0 10 37 2 0 2 0 0 11 39 2 0 2 0 0 41 12 1 0 2 0 0 12 95 1 0 2 0 0 13 51 1 0 2 0 0 13 55 1 0 2 0 0 14 51 2 0 2 0 0 44 15 1 0 2 0 0 15 51 1 0 2 0 0 15 97 1 0 2 0 0 16 17 1 0 2 0 0 16 18 1 0 2 0 0 16 20 1 0 2 0 0 16 59 1 0 2 0 0 17 19 1 0 2 0 0 17 25 1 0 2 0 0 18 22 1 0 2 0 0 18 26 1 0 2 0 0 18 29 1 0 2 0 0 19 23 1 0 2 0 0 19 60 1 0 2 0 0 20 21 1 0 2 0 0 20 61 1 0 2 0 0 21 24 1 0 2 0 0 21 27 1 0 2 0 0 22 23 1 0 2 0 0 22 62 1 0 2 0 0 23 63 1 0 2 0 0 23 64 1 0 2 0 0 24 28 1 0 2 0 0 24 33 1 0 2 0 0 24 34 1 0 2 0 0 25 65 1 0 2 0 0 25 66 1 0 2 0 0 26 30 1 0 2 0 0 27 31 1 0 2 0 0 27 67 1 0 2 0 0 27 68 1 0 2 0 0 28 30 1 0 2 0 0 28 32 2 0 2 0 0 29 69 1 0 2 0 0 29 70 1 0 2 0 0 29 71 1 0 2 0 0 30 72 1 0 2 0 0 31 32 1 0 2 0 0 31 73 1 0 2 0 0 32 35 1 0 2 0 0 33 74 1 0 2 0 0 33 75 1 0 2 0 0 33 76 1 0 2 0 0 34 77 1 0 2 0 0 34 78 1 0 2 0 0 34 79 1 0 2 0 0 35 82 1 0 2 0 0 35 83 1 0 2 0 0 35 84 1 0 2 0 0 36 38 1 0 2 0 0 37 40 1 0 2 0 0 38 86 1 0 2 0 0 38 87 1 0 2 0 0 38 88 1 0 2 0 0 39 41 1 0 2 0 0 40 42 2 0 2 0 0 40 43 1 0 2 0 0 41 44 1 0 2 0 0 41 89 1 0 2 0 0 42 45 1 0 2 0 0 42 90 1 0 2 0 0 43 46 2 0 2 0 0 43 91 1 0 2 0 0 44 48 1 0 2 0 0 44 92 1 0 2 0 0 45 47 2 0 2 0 0 45 93 1 0 2 0 0 46 47 1 0 2 0 0 46 94 1 0 2 0 0 47 96 1 0 2 0 0 48 49 2 0 2 0 0 48 50 1 0 2 0 0 49 52 1 0 2 0 0 49 98 1 0 2 0 0 50 53 2 0 2 0 0 50 99 1 0 2 0 0 52 54 2 0 2 0 0 52100 1 0 2 0 0 53 54 1 0 2 0 0 53101 1 0 2 0 0 54102 1 0 2 0 0 55 56 1 0 2 0 0 55 57 1 0 2 0 0 55 58 1 0 2 0 0 56103 1 0 2 0 0 56104 1 0 2 0 0 56105 1 0 2 0 0 57106 1 0 2 0 0 57107 1 0 2 0 0 57108 1 0 2 0 0 58109 1 0 2 0 0 58110 1 0 2 0 0 58111 1 0 2 0 0 M END > DOCETAXEL > 733 $$$$ edesign 40 42 0 0 0 0 0 0 0 0999 V2000 0.1242 1.6110 0.6029 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1767 -2.5969 2.6493 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0219 0.0324 0.3035 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7389 -1.7109 -1.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6053 2.1304 0.2442 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9535 2.3989 -0.2971 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1526 1.8604 2.0352 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7509 -3.7022 -0.6567 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4244 -1.8256 0.5037 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5786 -4.0911 0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3641 -2.7693 1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8178 -4.7756 1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3733 -4.9812 0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6447 -2.3619 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2683 -0.3899 0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0068 -4.9284 2.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1819 -5.5996 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7683 -5.2457 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1806 -5.1748 2.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1435 -5.5563 3.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2874 -6.4162 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9050 -5.8736 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2862 -5.9913 2.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0915 -6.0311 2.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8382 -6.6139 1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9064 -4.2970 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3665 -0.1914 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0381 0.1577 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 -4.5574 3.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2484 -5.4451 -1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6229 -5.1221 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2502 -4.6879 3.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2908 -5.6763 4.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7207 -6.8999 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6477 -6.2406 0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7192 -6.1423 3.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9794 -6.5220 2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7017 -7.2522 1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6237 3.0777 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7378 2.2100 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 11 2 0 0 0 0 3 15 1 0 0 0 0 4 14 2 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 20 1 0 0 0 0 16 29 1 0 0 0 0 17 21 1 0 0 0 0 17 30 1 0 0 0 0 18 22 2 0 0 0 0 18 31 1 0 0 0 0 19 23 2 0 0 0 0 19 32 1 0 0 0 0 20 24 2 0 0 0 0 20 33 1 0 0 0 0 21 25 2 0 0 0 0 21 34 1 0 0 0 0 22 24 1 0 0 0 0 22 35 1 0 0 0 0 23 25 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 M END > FOSPHENYTOIN > 734 $$$$ edesign 28 29 0 0 0 0 0 0 0 0 0 -0.0564 1.8089 0.3177 S 0 0 0 0 0 0 0 0 0 -2.7974 -1.3262 1.8714 O 0 0 0 0 0 0 0 0 0 -2.4734 1.3761 -0.3338 O 0 0 0 0 0 0 0 0 0 -2.2770 -0.4910 0.8533 N 0 0 0 0 0 0 0 0 0 -3.7875 1.1870 1.4469 N 0 0 0 0 0 0 0 0 0 -1.1344 -0.9373 0.0525 C 0 0 0 0 0 0 0 0 0 0.0084 0.0299 0.2250 C 0 0 0 0 0 0 0 0 0 2.2608 0.8524 0.5037 C 0 0 0 0 0 0 0 0 0 1.3156 -0.2429 0.3449 C 0 0 0 0 0 0 0 0 0 1.6758 2.1375 0.5150 C 0 0 0 0 0 0 0 0 0 -1.5364 -0.9937 -1.4227 C 0 0 0 0 0 0 0 0 0 3.6673 0.7952 0.6455 C 0 0 0 0 0 0 0 0 0 2.4281 3.2835 0.6568 C 0 0 0 0 0 0 0 0 0 4.3986 1.9331 0.7850 C 0 0 0 0 0 0 0 0 0 3.7988 3.1850 0.7929 C 0 0 0 0 0 0 0 0 0 -2.8330 0.7146 0.6210 C 0 0 0 0 0 0 0 0 0 -0.8243 -1.9287 0.3827 H 0 0 0 0 0 0 0 0 0 1.6636 -1.2651 0.3241 H 0 0 0 0 0 0 0 0 0 -0.6862 -1.3258 -2.0185 H 0 0 0 0 0 0 0 0 0 -2.3629 -1.6933 -1.5475 H 0 0 0 0 0 0 0 0 0 -1.8465 -0.0024 -1.7530 H 0 0 0 0 0 0 0 0 0 4.1656 -0.1629 0.6438 H 0 0 0 0 0 0 0 0 0 1.9492 4.2515 0.6610 H 0 0 0 0 0 0 0 0 0 5.4709 1.8613 0.8916 H 0 0 0 0 0 0 0 0 0 4.3998 4.0754 0.9044 H 0 0 0 0 0 0 0 0 0 -3.4940 -0.8241 2.3160 H 0 0 0 0 0 0 0 0 0 -4.2715 1.9955 1.2166 H 0 0 0 0 0 0 0 0 0 -3.9905 0.7185 2.2717 H 0 0 0 0 0 0 0 0 0 1 7 1 0 2 0 0 1 10 1 0 2 0 0 2 4 1 0 2 0 0 2 26 1 0 2 0 0 3 16 2 0 2 0 0 4 6 1 0 2 0 0 4 16 1 0 2 0 0 5 16 1 0 2 0 0 5 27 1 0 2 0 0 5 28 1 0 2 0 0 6 7 1 0 2 0 0 6 11 1 0 2 0 0 6 17 1 0 2 0 0 7 9 2 0 2 0 0 8 9 1 0 2 0 0 8 10 1 0 2 0 0 8 12 2 0 2 0 0 9 18 1 0 2 0 0 10 13 2 0 2 0 0 11 19 1 0 2 0 0 11 20 1 0 2 0 0 11 21 1 0 2 0 0 12 14 1 0 2 0 0 12 22 1 0 2 0 0 13 15 1 0 2 0 0 13 23 1 0 2 0 0 14 15 2 0 2 0 0 14 24 1 0 2 0 0 15 25 1 0 2 0 0 M END > ZILEUTON > 735 $$$$ edesign 28 29 0 0 0 0 0 0 0 0 0 0.0785 1.9011 -0.4065 S 0 0 0 0 0 0 0 0 0 -2.6908 -1.2152 -1.9464 O 0 0 0 0 0 0 0 0 0 -2.3259 1.4611 0.2840 O 0 0 0 0 0 0 0 0 0 -2.1520 -0.3921 -0.9280 N 0 0 0 0 0 0 0 0 0 -3.6729 1.2926 -1.4740 N 0 0 0 0 0 0 0 0 0 -0.9952 -0.8479 -0.1532 C 0 0 0 0 0 0 0 0 0 0.1445 0.1212 -0.3349 C 0 0 0 0 0 0 0 0 0 2.3917 0.9467 -0.6453 C 0 0 0 0 0 0 0 0 0 1.4493 -0.1503 -0.4815 C 0 0 0 0 0 0 0 0 0 1.8069 2.2318 -0.6317 C 0 0 0 0 0 0 0 0 0 -1.3706 -0.9218 1.3281 C 0 0 0 0 0 0 0 0 0 3.7953 0.8910 -0.8141 C 0 0 0 0 0 0 0 0 0 2.5567 3.3793 -0.7743 C 0 0 0 0 0 0 0 0 0 4.5242 2.0305 -0.9534 C 0 0 0 0 0 0 0 0 0 3.9247 3.2824 -0.9364 C 0 0 0 0 0 0 0 0 0 -2.7033 0.8107 -0.6715 C 0 0 0 0 0 0 0 0 0 -0.6914 -1.8353 -0.5008 H 0 0 0 0 0 0 0 0 0 1.7975 -1.1727 -0.4778 H 0 0 0 0 0 0 0 0 0 -2.1950 -1.6227 1.4595 H 0 0 0 0 0 0 0 0 0 -0.5099 -1.2610 1.9046 H 0 0 0 0 0 0 0 0 0 -1.6744 0.0656 1.6757 H 0 0 0 0 0 0 0 0 0 4.2934 -0.0670 -0.8315 H 0 0 0 0 0 0 0 0 0 2.0779 4.3473 -0.7597 H 0 0 0 0 0 0 0 0 0 5.5944 1.9598 -1.0807 H 0 0 0 0 0 0 0 0 0 4.5236 4.1739 -1.0496 H 0 0 0 0 0 0 0 0 0 -3.4877 -0.7734 -2.2705 H 0 0 0 0 0 0 0 0 0 -4.0128 2.1909 -1.3385 H 0 0 0 0 0 0 0 0 0 -4.0309 0.7410 -2.1872 H 0 0 0 0 0 0 0 0 0 1 7 1 0 2 0 0 1 10 1 0 2 0 0 2 4 1 0 2 0 0 2 26 1 0 2 0 0 3 16 2 0 2 0 0 4 6 1 0 2 0 0 4 16 1 0 2 0 0 5 16 1 0 2 0 0 5 27 1 0 2 0 0 5 28 1 0 2 0 0 6 7 1 0 2 0 0 6 11 1 0 2 0 0 6 17 1 0 2 0 0 7 9 2 0 2 0 0 8 9 1 0 2 0 0 8 10 1 0 2 0 0 8 12 2 0 2 0 0 9 18 1 0 2 0 0 10 13 2 0 2 0 0 11 19 1 0 2 0 0 11 20 1 0 2 0 0 11 21 1 0 2 0 0 12 14 1 0 2 0 0 12 22 1 0 2 0 0 13 15 1 0 2 0 0 13 23 1 0 2 0 0 14 15 2 0 2 0 0 14 24 1 0 2 0 0 15 25 1 0 2 0 0 M END > ZILEUTON > 736 $$$$ edesign 61 64 0 0 0 0 0 0 0 0 0 0.8225 1.5382 0.2196 O 0 0 0 0 0 0 0 0 0 2.6945 0.8033 5.2947 O 0 0 0 0 0 0 0 0 0 -3.3872 -1.3570 -4.1372 O 0 0 0 0 0 0 0 0 0 1.3840 -0.2442 2.3810 C 0 0 0 0 0 0 0 0 0 0.1347 -1.1654 2.4031 C 0 0 0 0 0 0 0 0 0 2.1987 -0.7293 3.5758 C 0 0 0 0 0 0 0 0 0 -0.8940 -0.5478 1.4734 C 0 0 0 0 0 0 0 0 0 -0.3086 -0.5797 0.0525 C 0 0 0 0 0 0 0 0 0 1.1591 -1.2748 4.5864 C 0 0 0 0 0 0 0 0 0 -0.2260 -1.1631 3.8927 C 0 0 0 0 0 0 0 0 0 2.0285 -0.3976 1.0166 C 0 0 0 0 0 0 0 0 0 1.0322 0.1451 -0.0202 C 0 0 0 0 0 0 0 0 0 -1.2977 0.0872 -0.9082 C 0 0 0 0 0 0 0 0 0 -2.1870 -1.3647 1.5136 C 0 0 0 0 0 0 0 0 0 0.9604 1.2099 2.5980 C 0 0 0 0 0 0 0 0 0 3.1565 -1.8429 3.1474 C 0 0 0 0 0 0 0 0 0 2.9666 0.4161 4.1837 C 0 0 0 0 0 0 0 0 0 -3.2358 -0.7126 0.6072 C 0 0 0 0 0 0 0 0 0 -2.6388 -0.5724 -0.7806 C 0 0 0 0 0 0 0 0 0 1.4648 -2.7372 4.9165 C 0 0 0 0 0 0 0 0 0 -1.4519 1.5475 -0.4785 C 0 0 0 0 0 0 0 0 0 -0.7588 0.0929 -2.2978 C 0 0 0 0 0 0 0 0 0 4.0741 1.0782 3.4052 C 0 0 0 0 0 0 0 0 0 -3.3142 -1.0446 -1.8194 C 0 0 0 0 0 0 0 0 0 -1.4126 -0.3767 -3.3485 C 0 0 0 0 0 0 0 0 0 -2.7549 -0.9579 -3.1772 C 0 0 0 0 0 0 0 0 0 4.6644 2.2228 4.2312 C 0 0 0 0 0 0 0 0 0 0.3954 -2.1687 2.0663 H 0 0 0 0 0 0 0 0 0 -1.0852 0.4836 1.7695 H 0 0 0 0 0 0 0 0 0 -0.1734 -1.6162 -0.2566 H 0 0 0 0 0 0 0 0 0 1.1713 -0.6749 5.4963 H 0 0 0 0 0 0 0 0 0 -0.7212 -0.2320 4.1681 H 0 0 0 0 0 0 0 0 0 -0.8511 -2.0213 4.1393 H 0 0 0 0 0 0 0 0 0 2.9546 0.1757 0.9770 H 0 0 0 0 0 0 0 0 0 2.2335 -1.4498 0.8191 H 0 0 0 0 0 0 0 0 0 1.4527 0.0156 -1.0175 H 0 0 0 0 0 0 0 0 0 -1.9869 -2.3783 1.1661 H 0 0 0 0 0 0 0 0 0 -2.5626 -1.3997 2.5362 H 0 0 0 0 0 0 0 0 0 0.6791 1.3545 3.6411 H 0 0 0 0 0 0 0 0 0 1.7909 1.8710 2.3506 H 0 0 0 0 0 0 0 0 0 0.1094 1.4399 1.9570 H 0 0 0 0 0 0 0 0 0 3.8355 -1.4641 2.3835 H 0 0 0 0 0 0 0 0 0 3.7315 -2.1794 4.0101 H 0 0 0 0 0 0 0 0 0 2.5848 -2.6784 2.7434 H 0 0 0 0 0 0 0 0 0 -4.1257 -1.3405 0.5633 H 0 0 0 0 0 0 0 0 0 -3.4977 0.2713 0.9962 H 0 0 0 0 0 0 0 0 0 2.4608 -2.8106 5.3530 H 0 0 0 0 0 0 0 0 0 0.7280 -3.1108 5.6276 H 0 0 0 0 0 0 0 0 0 1.4232 -3.3320 4.0040 H 0 0 0 0 0 0 0 0 0 -0.6002 2.1242 -0.8392 H 0 0 0 0 0 0 0 0 0 -2.3710 1.9550 -0.8995 H 0 0 0 0 0 0 0 0 0 -1.4943 1.6036 0.6092 H 0 0 0 0 0 0 0 0 0 0.2261 0.5062 -2.4574 H 0 0 0 0 0 0 0 0 0 1.6889 1.9644 0.1662 H 0 0 0 0 0 0 0 0 0 4.8530 0.3473 3.1883 H 0 0 0 0 0 0 0 0 0 3.6755 1.4727 2.4705 H 0 0 0 0 0 0 0 0 0 -4.2830 -1.4971 -1.6673 H 0 0 0 0 0 0 0 0 0 -0.9624 -0.3345 -4.3292 H 0 0 0 0 0 0 0 0 0 3.8855 2.9537 4.4481 H 0 0 0 0 0 0 0 0 0 5.0630 1.8283 5.1659 H 0 0 0 0 0 0 0 0 0 5.4655 2.7017 3.6681 H 0 0 0 0 0 0 0 0 0 12 1 1 0 2 0 0 1 54 1 0 2 0 0 2 17 2 0 2 0 0 3 26 2 0 2 0 0 4 5 1 0 2 0 0 4 6 1 0 2 0 0 4 11 1 0 2 0 0 4 15 1 0 2 0 0 5 7 1 0 2 0 0 5 10 1 0 2 0 0 5 28 1 0 2 0 0 6 9 1 0 2 0 0 6 16 1 0 2 0 0 6 17 1 0 2 0 0 7 8 1 0 2 0 0 7 14 1 0 2 0 0 7 29 1 0 2 0 0 8 12 1 0 2 0 0 8 13 1 0 2 0 0 8 30 1 0 2 0 0 9 10 1 0 2 0 0 9 20 1 0 2 0 0 9 31 1 0 2 0 0 10 32 1 0 2 0 0 10 33 1 0 2 0 0 11 12 1 0 2 0 0 11 34 1 0 2 0 0 11 35 1 0 2 0 0 12 36 1 0 2 0 0 13 19 1 0 2 0 0 13 21 1 0 2 0 0 13 22 1 0 2 0 0 14 18 1 0 2 0 0 14 37 1 0 2 0 0 14 38 1 0 2 0 0 15 39 1 0 2 0 0 15 40 1 0 2 0 0 15 41 1 0 2 0 0 16 42 1 0 2 0 0 16 43 1 0 2 0 0 16 44 1 0 2 0 0 17 23 1 0 2 0 0 18 19 1 0 2 0 0 18 45 1 0 2 0 0 18 46 1 0 2 0 0 19 24 2 0 2 0 0 20 47 1 0 2 0 0 20 48 1 0 2 0 0 20 49 1 0 2 0 0 21 50 1 0 2 0 0 21 51 1 0 2 0 0 21 52 1 0 2 0 0 22 25 2 0 2 0 0 22 53 1 0 2 0 0 23 27 1 0 2 0 0 23 55 1 0 2 0 0 23 56 1 0 2 0 0 24 26 1 0 2 0 0 24 57 1 0 2 0 0 25 26 1 0 2 0 0 25 58 1 0 2 0 0 27 59 1 0 2 0 0 27 60 1 0 2 0 0 27 61 1 0 2 0 0 M END > RIMEXOLONE > 737 $$$$ edesign 15 14 0 0 0 0 0 0 0 0999 V2000 -1.1194 -0.0746 2.1145 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1649 -0.0435 2.0928 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 -1.9206 1.4339 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2659 -0.0538 -2.0265 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3891 -0.0800 -0.0373 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 -1.9260 -0.7179 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8804 1.6786 -1.2810 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0228 -0.5218 1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 -0.5271 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3449 1.8564 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8920 -0.3525 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9176 1.2695 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3941 2.9110 0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 11 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 M END > SEVOFLURANE > 738 $$$$ edesign 87 90 0 0 0 0 0 0 0 0 0 -0.3107 1.1892 -0.0846 O 0 0 0 0 0 0 0 0 0 1.3635 1.2084 -1.7058 O 0 0 0 0 0 0 0 0 0 -2.3579 -1.7730 -0.7707 O 0 0 0 0 0 0 0 0 0 -3.0949 -1.6586 1.4373 O 0 0 0 0 0 0 0 0 0 1.2598 5.0899 -0.2500 O 0 0 0 0 0 0 0 0 0 1.2881 2.8406 1.5755 O 0 0 0 0 0 0 0 0 0 1.0401 -0.8773 1.4310 O 0 0 0 0 0 0 0 0 0 -6.7279 -1.1975 1.2792 O 0 0 0 0 0 0 0 0 0 -0.7425 -2.9956 2.2841 O 0 0 0 0 0 0 0 0 0 -1.1957 6.6172 -4.0425 O 0 0 0 0 0 0 0 0 0 1.8780 8.2589 -2.9068 O 0 0 0 0 0 0 0 0 0 -4.0748 -4.3835 1.3535 O 0 0 0 0 0 0 0 0 0 -0.1116 7.9040 -5.9539 O 0 0 0 0 0 0 0 0 0 -3.7208 0.2487 -2.2581 O 0 0 0 0 0 0 0 0 0 -6.7295 -4.6610 2.4795 O 0 0 0 0 0 0 0 0 0 -6.8304 -2.0038 3.4634 O 0 0 0 0 0 0 0 0 0 -5.7889 1.4990 1.3825 O 0 0 0 0 0 0 0 0 0 2.9442 4.8124 -6.4648 O 0 0 0 0 0 0 0 0 0 0.0313 4.4761 -2.8261 N 0 0 0 0 0 0 0 0 0 0.9027 3.5532 -2.0866 C 0 0 0 0 0 0 0 0 0 0.7483 3.7973 -0.5811 C 0 0 0 0 0 0 0 0 0 -0.6014 -0.2037 -0.2162 C 0 0 0 0 0 0 0 0 0 0.5039 2.1096 -2.4011 C 0 0 0 0 0 0 0 0 0 1.5388 2.7225 0.1736 C 0 0 0 0 0 0 0 0 0 1.0919 1.3417 -0.3120 C 0 0 0 0 0 0 0 0 0 -0.3550 -0.9078 1.1228 C 0 0 0 0 0 0 0 0 0 -2.0684 -0.3853 -0.6125 C 0 0 0 0 0 0 0 0 0 0.8228 5.6857 -3.0877 C 0 0 0 0 0 0 0 0 0 -0.8242 -2.3624 1.0057 C 0 0 0 0 0 0 0 0 0 -2.2743 -2.3808 0.5169 C 0 0 0 0 0 0 0 0 0 -0.1098 6.8970 -3.1568 C 0 0 0 0 0 0 0 0 0 -4.4499 -2.0013 1.1393 C 0 0 0 0 0 0 0 0 0 0.6897 8.0954 -3.6836 C 0 0 0 0 0 0 0 0 0 -4.8279 -3.2891 1.8798 C 0 0 0 0 0 0 0 0 0 0.6224 1.8658 -3.9069 C 0 0 0 0 0 0 0 0 0 -5.3761 -0.8725 1.5974 C 0 0 0 0 0 0 0 0 0 1.5603 5.5266 -4.3849 C 0 0 0 0 0 0 0 0 0 1.0623 7.8248 -5.1429 C 0 0 0 0 0 0 0 0 0 -2.3328 0.3430 -1.9318 C 0 0 0 0 0 0 0 0 0 1.6686 6.4586 -5.2767 C 0 0 0 0 0 0 0 0 0 -6.3248 -3.5501 1.6769 C 0 0 0 0 0 0 0 0 0 -7.1092 -2.3041 2.0944 C 0 0 0 0 0 0 0 0 0 -4.9848 0.4258 0.8888 C 0 0 0 0 0 0 0 0 0 2.4522 6.1526 -6.5270 C 0 0 0 0 0 0 0 0 0 1.9399 3.7183 -2.3783 H 0 0 0 0 0 0 0 0 0 -0.3052 3.7398 -0.3075 H 0 0 0 0 0 0 0 0 0 0.0411 -0.6396 -0.9812 H 0 0 0 0 0 0 0 0 0 -0.5266 1.9419 -2.0878 H 0 0 0 0 0 0 0 0 0 2.6040 2.8510 -0.0185 H 0 0 0 0 0 0 0 0 0 1.6338 0.5724 0.2380 H 0 0 0 0 0 0 0 0 0 -0.9146 -0.4027 1.9101 H 0 0 0 0 0 0 0 0 0 -2.7081 0.0320 0.1651 H 0 0 0 0 0 0 0 0 0 1.5416 5.8286 -2.2809 H 0 0 0 0 0 0 0 0 0 -0.1914 -2.8936 0.2946 H 0 0 0 0 0 0 0 0 0 -0.1498 4.0487 -3.7220 H 0 0 0 0 0 0 0 0 0 -2.6214 -3.4121 0.4540 H 0 0 0 0 0 0 0 0 0 -0.4962 7.1190 -2.1620 H 0 0 0 0 0 0 0 0 0 -4.5601 -2.1522 0.0655 H 0 0 0 0 0 0 0 0 0 0.0823 8.9981 -3.6185 H 0 0 0 0 0 0 0 0 0 -4.6146 -3.1759 2.9427 H 0 0 0 0 0 0 0 0 0 0.2678 0.8621 -4.1414 H 0 0 0 0 0 0 0 0 0 0.0188 2.5987 -4.4422 H 0 0 0 0 0 0 0 0 0 1.6649 1.9628 -4.2098 H 0 0 0 0 0 0 0 0 0 -5.2795 -0.7393 2.6750 H 0 0 0 0 0 0 0 0 0 2.0304 4.5755 -4.5869 H 0 0 0 0 0 0 0 0 0 1.7828 8.5717 -5.4763 H 0 0 0 0 0 0 0 0 0 -1.7412 -0.1150 -2.7246 H 0 0 0 0 0 0 0 0 0 -2.0539 1.3918 -1.8301 H 0 0 0 0 0 0 0 0 0 -6.5177 -3.7693 0.6268 H 0 0 0 0 0 0 0 0 0 1.1428 5.2009 0.7034 H 0 0 0 0 0 0 0 0 0 -8.1762 -2.4918 1.9746 H 0 0 0 0 0 0 0 0 0 1.8033 2.1478 2.0109 H 0 0 0 0 0 0 0 0 0 1.1490 -1.3298 2.2786 H 0 0 0 0 0 0 0 0 0 -1.0460 -3.9060 2.1650 H 0 0 0 0 0 0 0 0 0 -5.1438 0.3164 -0.1840 H 0 0 0 0 0 0 0 0 0 -3.9336 0.6416 1.0801 H 0 0 0 0 0 0 0 0 0 -1.7561 7.4053 -4.0553 H 0 0 0 0 0 0 0 0 0 3.2908 6.8441 -6.6086 H 0 0 0 0 0 0 0 0 0 1.8050 6.2620 -7.3973 H 0 0 0 0 0 0 0 0 0 2.3479 9.0210 -3.2721 H 0 0 0 0 0 0 0 0 0 -4.3436 -5.1707 1.8467 H 0 0 0 0 0 0 0 0 0 0.1649 7.7280 -6.8637 H 0 0 0 0 0 0 0 0 0 -3.8441 0.7193 -3.0939 H 0 0 0 0 0 0 0 0 0 -7.6748 -4.7900 2.3218 H 0 0 0 0 0 0 0 0 0 -7.3468 -1.2177 3.6879 H 0 0 0 0 0 0 0 0 0 -5.5108 2.2963 0.9112 H 0 0 0 0 0 0 0 0 0 3.4383 4.6579 -7.2816 H 0 0 0 0 0 0 0 0 0 22 1 1 0 2 0 0 25 1 1 0 2 0 0 2 23 1 0 2 0 0 2 25 1 0 2 0 0 3 27 1 0 2 0 0 3 30 1 0 2 0 0 30 4 1 0 2 0 0 32 4 1 0 2 0 0 21 5 1 0 2 0 0 5 70 1 0 2 0 0 24 6 1 0 2 0 0 6 72 1 0 2 0 0 26 7 1 0 2 0 0 7 73 1 0 2 0 0 8 36 1 0 2 0 0 8 42 1 0 2 0 0 29 9 1 0 2 0 0 9 74 1 0 2 0 0 31 10 1 0 2 0 0 10 77 1 0 2 0 0 33 11 1 0 2 0 0 11 80 1 0 2 0 0 34 12 1 0 2 0 0 12 81 1 0 2 0 0 38 13 1 0 2 0 0 13 82 1 0 2 0 0 14 39 1 0 2 0 0 14 83 1 0 2 0 0 41 15 1 0 2 0 0 15 84 1 0 2 0 0 42 16 1 0 2 0 0 16 85 1 0 2 0 0 17 43 1 0 2 0 0 17 86 1 0 2 0 0 18 44 1 0 2 0 0 18 87 1 0 2 0 0 20 19 1 0 2 0 0 28 19 1 0 2 0 0 19 55 1 0 2 0 0 20 21 1 0 2 0 0 20 23 1 0 2 0 0 20 45 1 0 2 0 0 21 24 1 0 2 0 0 21 46 1 0 2 0 0 22 26 1 0 2 0 0 22 27 1 0 2 0 0 22 47 1 0 2 0 0 23 35 1 0 2 0 0 23 48 1 0 2 0 0 24 25 1 0 2 0 0 24 49 1 0 2 0 0 25 50 1 0 2 0 0 26 29 1 0 2 0 0 26 51 1 0 2 0 0 27 39 1 0 2 0 0 27 52 1 0 2 0 0 28 31 1 0 2 0 0 28 37 1 0 2 0 0 28 53 1 0 2 0 0 29 30 1 0 2 0 0 29 54 1 0 2 0 0 30 56 1 0 2 0 0 31 33 1 0 2 0 0 31 57 1 0 2 0 0 32 34 1 0 2 0 0 32 36 1 0 2 0 0 32 58 1 0 2 0 0 33 38 1 0 2 0 0 33 59 1 0 2 0 0 34 41 1 0 2 0 0 34 60 1 0 2 0 0 35 61 1 0 2 0 0 35 62 1 0 2 0 0 35 63 1 0 2 0 0 36 43 1 0 2 0 0 36 64 1 0 2 0 0 37 40 2 0 2 0 0 37 65 1 0 2 0 0 38 40 1 0 2 0 0 38 66 1 0 2 0 0 39 67 1 0 2 0 0 39 68 1 0 2 0 0 40 44 1 0 2 0 0 41 42 1 0 2 0 0 41 69 1 0 2 0 0 42 71 1 0 2 0 0 43 75 1 0 2 0 0 43 76 1 0 2 0 0 44 78 1 0 2 0 0 44 79 1 0 2 0 0 M END > ACARBOSE > 739 $$$$ edesign 43 44 0 0 0 0 0 0 0 0999 -0.0164 1.3588 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1271 -0.6834 -0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1406 2.0571 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3589 1.3384 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3113 -0.0604 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -0.4843 -0.0336 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4056 0.6263 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6659 1.6965 -0.0231 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0702 -1.8759 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4988 -1.9074 -0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8815 -3.2841 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4079 -3.3890 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9414 -2.8513 1.1568 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2670 -2.8395 1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8207 -2.2814 2.6531 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8587 -0.7541 2.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4419 -0.2197 2.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1346 3.2763 0.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1884 -0.6866 0.0098 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0163 -3.2764 0.5262 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1810 -2.7945 2.8639 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4208 -0.1875 3.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8643 1.8299 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4856 0.6181 -0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7035 -2.3861 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6878 -2.3771 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 -3.7763 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4759 -3.7673 -0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6993 -4.4348 -0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8033 -2.8216 -0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1849 -2.5852 3.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4945 -0.4503 1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4689 0.8684 2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0414 -0.6234 1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8061 -0.5235 3.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0269 -0.1991 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1914 -1.6566 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1236 -3.8002 2.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7310 -2.4907 2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4302 -0.5681 4.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4479 0.9006 3.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7850 -0.4913 4.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 24 1 0 0 0 0 2 3 2 0 0 0 0 2 20 1 0 0 0 0 3 6 1 0 0 0 0 4 19 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > VALACYCLOVIR > 740 $$$$ edesign 27 29 0 0 0 0 0 0 0 0999 V2000 2.1668 6.2323 0.3471 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 1.5746 0.3647 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6011 3.2542 0.0042 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0677 0.9923 0.4109 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1906 6.4118 -0.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9209 4.3955 -0.8988 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1312 0.1277 0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3582 -0.2690 0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2194 1.9558 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9469 3.5554 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3825 4.8579 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7359 5.1578 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8393 2.5304 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6325 4.1130 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1529 2.7948 -0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4615 6.6631 -0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3434 5.6351 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6021 -0.0707 1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6527 -0.3980 -0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5766 -0.9951 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6271 -0.6680 1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8602 2.1574 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 3.9600 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4784 1.5159 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8284 1.9933 -1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8277 7.6759 -0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3847 5.8611 -0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 2 22 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 23 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 12 2 0 0 0 0 5 16 1 0 0 0 0 6 14 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > BRIMONIDINE > 741 $$$$ edesign 68 70 0 0 0 0 0 0 0 0 0 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 -0.7146 4.0147 -0.8018 O 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 1.1303 2.2549 0.0034 O 0 0 0 0 0 0 0 0 0 -5.1907 4.0031 8.7071 O 0 0 0 0 0 0 0 0 0 -1.5711 2.1862 8.7054 O 0 0 0 0 0 0 0 0 0 -1.8735 3.5279 -2.6331 N 0 0 0 0 0 0 0 0 0 -0.9070 1.8620 -1.3139 N 0 0 0 0 0 0 0 0 0 -3.3565 3.0777 9.6800 N 0 0 0 0 0 0 0 0 0 -3.1492 2.9760 7.3570 N 0 0 0 0 0 0 0 0 0 -3.8984 7.0730 -3.8712 C 0 0 0 0 0 0 0 0 0 -2.1369 4.9448 -2.8958 C 0 0 0 0 0 0 0 0 0 -2.6688 6.6271 -4.6649 C 0 0 0 0 0 0 0 0 0 -3.6416 6.8706 -2.3765 C 0 0 0 0 0 0 0 0 0 -2.3937 5.1472 -4.3905 C 0 0 0 0 0 0 0 0 0 -3.3665 5.3908 -2.1021 C 0 0 0 0 0 0 0 0 0 -4.1735 8.5528 -4.1456 C 0 0 0 0 0 0 0 0 0 -1.1493 3.1655 -1.5557 C 0 0 0 0 0 0 0 0 0 -2.9510 2.8739 11.0769 C 0 0 0 0 0 0 0 0 0 -4.0713 3.4404 11.9179 C 0 0 0 0 0 0 0 0 0 -4.9916 3.9047 11.0777 C 0 0 0 0 0 0 0 0 0 -0.9369 1.8752 1.4412 C 0 0 0 0 0 0 0 0 0 -4.5580 3.6847 9.6952 C 0 0 0 0 0 0 0 0 0 -6.2866 4.5584 11.4859 C 0 0 0 0 0 0 0 0 0 -3.1662 2.9865 4.9114 C 0 0 0 0 0 0 0 0 0 -2.3796 2.5944 3.6872 C 0 0 0 0 0 0 0 0 0 -2.6530 2.7270 8.5851 C 0 0 0 0 0 0 0 0 0 -2.3845 2.5948 6.1670 C 0 0 0 0 0 0 0 0 0 -1.8325 0.9840 2.0020 C 0 0 0 0 0 0 0 0 0 -0.7586 3.1240 2.0066 C 0 0 0 0 0 0 0 0 0 -4.1341 3.4725 13.4232 C 0 0 0 0 0 0 0 0 0 -2.5540 1.3437 3.1249 C 0 0 0 0 0 0 0 0 0 -1.4801 3.4836 3.1295 C 0 0 0 0 0 0 0 0 0 -6.1079 6.0778 11.5028 C 0 0 0 0 0 0 0 0 0 -4.7614 6.4806 -4.1750 H 0 0 0 0 0 0 0 0 0 -1.2738 5.5373 -2.5920 H 0 0 0 0 0 0 0 0 0 -2.8517 6.7712 -5.7297 H 0 0 0 0 0 0 0 0 0 -1.8057 7.2195 -4.3611 H 0 0 0 0 0 0 0 0 0 -2.7786 7.4630 -2.0727 H 0 0 0 0 0 0 0 0 0 -4.5176 7.1883 -1.8111 H 0 0 0 0 0 0 0 0 0 -1.5177 4.8295 -4.9559 H 0 0 0 0 0 0 0 0 0 -3.2567 4.5548 -4.6943 H 0 0 0 0 0 0 0 0 0 -4.2296 4.7984 -2.4059 H 0 0 0 0 0 0 0 0 0 -3.1836 5.2466 -1.0373 H 0 0 0 0 0 0 0 0 0 -4.3564 8.6970 -5.2104 H 0 0 0 0 0 0 0 0 0 -5.0495 8.8705 -3.5801 H 0 0 0 0 0 0 0 0 0 -3.3104 9.1452 -3.8418 H 0 0 0 0 0 0 0 0 0 -2.2203 2.8504 -3.2345 H 0 0 0 0 0 0 0 0 0 -1.2538 1.1845 -1.9154 H 0 0 0 0 0 0 0 0 0 -2.8281 1.8103 11.2814 H 0 0 0 0 0 0 0 0 0 -2.0219 3.4063 11.2802 H 0 0 0 0 0 0 0 0 0 -7.0681 4.2924 10.7741 H 0 0 0 0 0 0 0 0 0 -6.5692 4.2147 12.4810 H 0 0 0 0 0 0 0 0 0 -3.3312 4.0639 4.9075 H 0 0 0 0 0 0 0 0 0 -4.1270 2.4717 4.9062 H 0 0 0 0 0 0 0 0 0 -1.4237 3.1096 6.1721 H 0 0 0 0 0 0 0 0 0 -2.2194 1.5174 6.1708 H 0 0 0 0 0 0 0 0 0 -3.2329 3.0174 13.8343 H 0 0 0 0 0 0 0 0 0 -4.2062 4.5060 13.7620 H 0 0 0 0 0 0 0 0 0 -5.0086 2.9172 13.7623 H 0 0 0 0 0 0 0 0 0 -1.9688 0.0069 1.5626 H 0 0 0 0 0 0 0 0 0 -0.0553 3.8185 1.5712 H 0 0 0 0 0 0 0 0 0 -4.0126 3.4075 7.2611 H 0 0 0 0 0 0 0 0 0 -3.2568 0.6490 3.5606 H 0 0 0 0 0 0 0 0 0 -1.3438 4.4608 3.5689 H 0 0 0 0 0 0 0 0 0 -7.0446 6.5506 11.7981 H 0 0 0 0 0 0 0 0 0 -5.3264 6.3438 12.2146 H 0 0 0 0 0 0 0 0 0 -5.8253 6.4215 10.5077 H 0 0 0 0 0 0 0 0 0 1 3 2 0 2 0 0 1 4 2 0 2 0 0 1 8 1 0 2 0 0 1 22 1 0 2 0 0 2 18 2 0 2 0 0 5 23 2 0 2 0 0 6 27 2 0 2 0 0 12 7 1 0 2 0 0 7 18 1 0 2 0 0 7 48 1 0 2 0 0 8 18 1 0 2 0 0 8 49 1 0 2 0 0 9 19 1 0 2 0 0 9 23 1 0 2 0 0 9 27 1 0 2 0 0 10 27 1 0 2 0 0 10 28 1 0 2 0 0 10 63 1 0 2 0 0 11 13 1 0 2 0 0 11 14 1 0 2 0 0 11 17 1 0 2 0 0 11 35 1 0 2 0 0 12 15 1 0 2 0 0 12 16 1 0 2 0 0 12 36 1 0 2 0 0 13 15 1 0 2 0 0 13 37 1 0 2 0 0 13 38 1 0 2 0 0 14 16 1 0 2 0 0 14 39 1 0 2 0 0 14 40 1 0 2 0 0 15 41 1 0 2 0 0 15 42 1 0 2 0 0 16 43 1 0 2 0 0 16 44 1 0 2 0 0 17 45 1 0 2 0 0 17 46 1 0 2 0 0 17 47 1 0 2 0 0 19 20 1 0 2 0 0 19 50 1 0 2 0 0 19 51 1 0 2 0 0 20 21 2 0 2 0 0 20 31 1 0 2 0 0 21 23 1 0 2 0 0 21 24 1 0 2 0 0 22 29 2 0 2 0 0 22 30 1 0 2 0 0 24 34 1 0 2 0 0 24 52 1 0 2 0 0 24 53 1 0 2 0 0 25 26 1 0 2 0 0 25 28 1 0 2 0 0 25 54 1 0 2 0 0 25 55 1 0 2 0 0 26 32 2 0 2 0 0 26 33 1 0 2 0 0 28 56 1 0 2 0 0 28 57 1 0 2 0 0 29 32 1 0 2 0 0 29 61 1 0 2 0 0 30 33 2 0 2 0 0 30 62 1 0 2 0 0 31 58 1 0 2 0 0 31 59 1 0 2 0 0 31 60 1 0 2 0 0 32 64 1 0 2 0 0 33 65 1 0 2 0 0 34 66 1 0 2 0 0 34 67 1 0 2 0 0 34 68 1 0 2 0 0 M END > GLIMEPIRIDE > 742 $$$$ edesign 43 44 0 0 0 0 0 0 0 0 0 -0.3078 2.0856 0.1456 S 0 0 0 0 0 0 0 0 0 -2.6030 4.6272 4.9236 F 0 0 0 0 0 0 0 0 0 -1.6512 1.8471 -9.6717 F 0 0 0 0 0 0 0 0 0 -2.7060 3.7979 -10.2205 F 0 0 0 0 0 0 0 0 0 -3.8731 1.8340 -10.2029 F 0 0 0 0 0 0 0 0 0 -1.0680 0.6784 -2.5099 O 0 0 0 0 0 0 0 0 0 -0.5072 0.7016 0.3985 O 0 0 0 0 0 0 0 0 0 0.9895 2.6612 0.0750 O 0 0 0 0 0 0 0 0 0 -2.2368 3.7713 -3.5155 O 0 0 0 0 0 0 0 0 0 -1.8489 2.0100 -4.8075 N 0 0 0 0 0 0 0 0 0 -5.9105 4.3795 -9.6290 N 0 0 0 0 0 0 0 0 0 -0.9003 2.0974 -2.5247 C 0 0 0 0 0 0 0 0 0 -1.3770 2.6813 -1.1933 C 0 0 0 0 0 0 0 0 0 0.5781 2.4341 -2.7291 C 0 0 0 0 0 0 0 0 0 -1.7101 2.6872 -3.6505 C 0 0 0 0 0 0 0 0 0 -0.9958 2.8474 1.5777 C 0 0 0 0 0 0 0 0 0 -2.6906 2.5007 -5.8065 C 0 0 0 0 0 0 0 0 0 -1.9861 2.2024 2.2949 C 0 0 0 0 0 0 0 0 0 -0.5407 4.0871 1.9867 C 0 0 0 0 0 0 0 0 0 -2.3709 2.2976 -7.1447 C 0 0 0 0 0 0 0 0 0 -2.5264 2.7989 3.4183 C 0 0 0 0 0 0 0 0 0 -1.0792 4.6854 3.1100 C 0 0 0 0 0 0 0 0 0 -3.8505 3.1871 -5.4614 C 0 0 0 0 0 0 0 0 0 -3.1989 2.7808 -8.1333 C 0 0 0 0 0 0 0 0 0 -2.0752 4.0429 3.8258 C 0 0 0 0 0 0 0 0 0 -4.3620 3.4757 -7.7905 C 0 0 0 0 0 0 0 0 0 -4.6833 3.6726 -6.4443 C 0 0 0 0 0 0 0 0 0 -2.8511 2.5610 -9.5831 C 0 0 0 0 0 0 0 0 0 -5.2255 3.9797 -8.8157 C 0 0 0 0 0 0 0 0 0 -2.4037 2.3669 -1.0055 H 0 0 0 0 0 0 0 0 0 -1.3325 3.7695 -1.2370 H 0 0 0 0 0 0 0 0 0 0.9178 2.0182 -3.6776 H 0 0 0 0 0 0 0 0 0 0.7061 3.5165 -2.7404 H 0 0 0 0 0 0 0 0 0 1.1638 2.0075 -1.9148 H 0 0 0 0 0 0 0 0 0 -1.3638 1.1815 -4.9457 H 0 0 0 0 0 0 0 0 0 -2.0112 0.5098 -2.3793 H 0 0 0 0 0 0 0 0 0 -2.3380 1.2321 1.9768 H 0 0 0 0 0 0 0 0 0 0.2362 4.5881 1.4282 H 0 0 0 0 0 0 0 0 0 -1.4719 1.7605 -7.4089 H 0 0 0 0 0 0 0 0 0 -3.3006 2.2952 3.9780 H 0 0 0 0 0 0 0 0 0 -0.7238 5.6541 3.4291 H 0 0 0 0 0 0 0 0 0 -4.0982 3.3388 -4.4212 H 0 0 0 0 0 0 0 0 0 -5.5838 4.2050 -6.1757 H 0 0 0 0 0 0 0 0 0 1 7 2 0 2 0 0 1 8 2 0 2 0 0 1 13 1 0 2 0 0 1 16 1 0 2 0 0 2 25 1 0 2 0 0 3 28 1 0 2 0 0 4 28 1 0 2 0 0 5 28 1 0 2 0 0 12 6 1 0 2 0 0 6 36 1 0 2 0 0 9 15 2 0 2 0 0 10 15 1 0 2 0 0 10 17 1 0 2 0 0 10 35 1 0 2 0 0 11 29 3 0 2 0 0 12 13 1 0 2 0 0 12 14 1 0 2 0 0 12 15 1 0 2 0 0 13 30 1 0 2 0 0 13 31 1 0 2 0 0 14 32 1 0 2 0 0 14 33 1 0 2 0 0 14 34 1 0 2 0 0 16 18 2 0 2 0 0 16 19 1 0 2 0 0 17 20 2 0 2 0 0 17 23 1 0 2 0 0 18 21 1 0 2 0 0 18 37 1 0 2 0 0 19 22 2 0 2 0 0 19 38 1 0 2 0 0 20 24 1 0 2 0 0 20 39 1 0 2 0 0 21 25 2 0 2 0 0 21 40 1 0 2 0 0 22 25 1 0 2 0 0 22 41 1 0 2 0 0 23 27 2 0 2 0 0 23 42 1 0 2 0 0 24 26 2 0 2 0 0 24 28 1 0 2 0 0 26 27 1 0 2 0 0 26 29 1 0 2 0 0 27 43 1 0 2 0 0 M END > BICALUTAMIDE > 743 $$$$ edesign 43 45 0 0 0 0 0 0 0 0 0 -0.0186 1.5178 0.0104 S 0 0 0 0 0 0 0 0 0 -2.9032 -2.4287 -1.8974 O 0 0 0 0 0 0 0 0 0 -0.8748 -2.4002 1.0399 O 0 0 0 0 0 0 0 0 0 -0.6522 -2.3803 -1.3274 O 0 0 0 0 0 0 0 0 0 -4.5495 -3.4635 0.8026 O 0 0 0 0 0 0 0 0 0 -2.9617 -3.8894 2.4418 O 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 1.3436 1.9224 -0.0004 O 0 0 0 0 0 0 0 0 0 -0.9966 1.8959 -0.9487 O 0 0 0 0 0 0 0 0 0 -0.6185 1.9967 1.4777 N 0 0 0 0 0 0 0 0 0 -2.8499 -2.3301 -0.4485 C 0 0 0 0 0 0 0 0 0 -3.2935 -3.6723 0.1071 C 0 0 0 0 0 0 0 0 0 -1.3999 -1.9636 -0.1855 C 0 0 0 0 0 0 0 0 0 -2.3896 -4.2549 1.1838 C 0 0 0 0 0 0 0 0 0 -0.9442 -3.8253 1.0539 C 0 0 0 0 0 0 0 0 0 -1.5973 -2.8925 -2.2801 C 0 0 0 0 0 0 0 0 0 -4.1761 -3.1775 2.1606 C 0 0 0 0 0 0 0 0 0 -1.3499 -0.4345 -0.1683 C 0 0 0 0 0 0 0 0 0 -1.5670 -4.4222 -2.2689 C 0 0 0 0 0 0 0 0 0 -1.2538 -2.3770 -3.6791 C 0 0 0 0 0 0 0 0 0 -3.9463 -1.6743 2.3291 C 0 0 0 0 0 0 0 0 0 -5.2813 -3.6430 3.1107 C 0 0 0 0 0 0 0 0 0 -3.5150 -1.5403 -0.0994 H 0 0 0 0 0 0 0 0 0 -3.4315 -4.3847 -0.7062 H 0 0 0 0 0 0 0 0 0 -2.4194 -5.3413 1.1006 H 0 0 0 0 0 0 0 0 0 -0.5297 -4.2188 0.1257 H 0 0 0 0 0 0 0 0 0 -0.3732 -4.2091 1.8993 H 0 0 0 0 0 0 0 0 0 -1.9569 -0.0604 0.6561 H 0 0 0 0 0 0 0 0 0 -1.7384 -0.0477 -1.1104 H 0 0 0 0 0 0 0 0 0 -2.2879 -4.8052 -2.9912 H 0 0 0 0 0 0 0 0 0 -0.5679 -4.7677 -2.5346 H 0 0 0 0 0 0 0 0 0 -1.8235 -4.7834 -1.2730 H 0 0 0 0 0 0 0 0 0 -1.2882 -1.2876 -3.6835 H 0 0 0 0 0 0 0 0 0 -0.2529 -2.7101 -3.9534 H 0 0 0 0 0 0 0 0 0 -1.9757 -2.7662 -4.3971 H 0 0 0 0 0 0 0 0 0 -4.8633 -1.1372 2.0866 H 0 0 0 0 0 0 0 0 0 -3.6635 -1.4633 3.3604 H 0 0 0 0 0 0 0 0 0 -3.1485 -1.3515 1.6602 H 0 0 0 0 0 0 0 0 0 -5.4304 -4.7167 2.9963 H 0 0 0 0 0 0 0 0 0 -4.9929 -3.4238 4.1387 H 0 0 0 0 0 0 0 0 0 -6.2080 -3.1202 2.8740 H 0 0 0 0 0 0 0 0 0 -0.8777 1.3329 2.1358 H 0 0 0 0 0 0 0 0 0 -0.7109 2.9411 1.6791 H 0 0 0 0 0 0 0 0 0 1 7 1 0 2 0 0 1 8 2 0 2 0 0 1 9 2 0 2 0 0 1 10 1 0 2 0 0 2 11 1 0 2 0 0 2 16 1 0 2 0 0 3 13 1 0 2 0 0 3 15 1 0 2 0 0 4 13 1 0 2 0 0 4 16 1 0 2 0 0 5 12 1 0 2 0 0 5 17 1 0 2 0 0 6 14 1 0 2 0 0 6 17 1 0 2 0 0 7 18 1 0 2 0 0 10 42 1 0 2 0 0 10 43 1 0 2 0 0 11 12 1 0 2 0 0 11 13 1 0 2 0 0 11 23 1 0 2 0 0 12 14 1 0 2 0 0 12 24 1 0 2 0 0 13 18 1 0 2 0 0 14 15 1 0 2 0 0 14 25 1 0 2 0 0 15 26 1 0 2 0 0 15 27 1 0 2 0 0 16 19 1 0 2 0 0 16 20 1 0 2 0 0 17 21 1 0 2 0 0 17 22 1 0 2 0 0 18 28 1 0 2 0 0 18 29 1 0 2 0 0 19 30 1 0 2 0 0 19 31 1 0 2 0 0 19 32 1 0 2 0 0 20 33 1 0 2 0 0 20 34 1 0 2 0 0 20 35 1 0 2 0 0 21 36 1 0 2 0 0 21 37 1 0 2 0 0 21 38 1 0 2 0 0 22 39 1 0 2 0 0 22 40 1 0 2 0 0 22 41 1 0 2 0 0 M END > TOPIRAMATE > 744 $$$$ edesign 29 30 0 0 0 0 0 0 0 0 0 2.1639 1.3974 2.2423 F 0 0 0 0 0 0 0 0 0 3.3436 0.5187 0.4764 F 0 0 0 0 0 0 0 0 0 -0.0175 1.4400 0.0100 O 0 0 0 0 0 0 0 0 0 1.8522 -1.5326 0.4666 O 0 0 0 0 0 0 0 0 0 -2.3700 -0.2279 -0.4027 O 0 0 0 0 0 0 0 0 0 0.3919 2.7155 2.3378 O 0 0 0 0 0 0 0 0 0 1.5098 3.2128 0.4894 N 0 0 0 0 0 0 0 0 0 1.0933 4.7969 2.1485 N 0 0 0 0 0 0 0 0 0 1.8395 7.0083 1.9482 N 0 0 0 0 0 0 0 0 0 1.1520 -0.3885 0.9592 C 0 0 0 0 0 0 0 0 0 2.0729 0.8522 0.9571 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.3704 1.8394 -0.0011 C 0 0 0 0 0 0 0 0 0 -1.3278 -0.5576 0.5178 C 0 0 0 0 0 0 0 0 0 2.1682 4.1380 -0.2638 C 0 0 0 0 0 0 0 0 0 0.9821 3.5555 1.6789 C 0 0 0 0 0 0 0 0 0 2.2901 5.4043 0.2002 C 0 0 0 0 0 0 0 0 0 1.7305 5.7296 1.4529 C 0 0 0 0 0 0 0 0 0 0.7696 -0.5785 1.9621 H 0 0 0 0 0 0 0 0 0 0.2045 -0.3753 -1.0026 H 0 0 0 0 0 0 0 0 0 1.7821 1.7528 -1.0067 H 0 0 0 0 0 0 0 0 0 -1.5506 -0.1200 1.4909 H 0 0 0 0 0 0 0 0 0 -1.2574 -1.6411 0.6141 H 0 0 0 0 0 0 0 0 0 2.5931 -1.6874 1.0685 H 0 0 0 0 0 0 0 0 0 2.5886 3.8643 -1.2202 H 0 0 0 0 0 0 0 0 0 -3.1886 -0.5942 -0.0409 H 0 0 0 0 0 0 0 0 0 2.8083 6.1534 -0.3801 H 0 0 0 0 0 0 0 0 0 1.4498 7.2302 2.8083 H 0 0 0 0 0 0 0 0 0 2.3061 7.6882 1.4372 H 0 0 0 0 0 0 0 0 0 1 11 1 0 2 0 0 2 11 1 0 2 0 0 3 12 1 0 2 0 0 3 13 1 0 2 0 0 10 4 1 0 2 0 0 4 24 1 0 2 0 0 5 14 1 0 2 0 0 5 26 1 0 2 0 0 6 16 2 0 2 0 0 13 7 1 0 2 0 0 7 15 1 0 2 0 0 7 16 1 0 2 0 0 8 16 1 0 2 0 0 8 18 2 0 2 0 0 9 18 1 0 2 0 0 9 28 1 0 2 0 0 9 29 1 0 2 0 0 10 11 1 0 2 0 0 10 12 1 0 2 0 0 10 19 1 0 2 0 0 11 13 1 0 2 0 0 12 14 1 0 2 0 0 12 20 1 0 2 0 0 13 21 1 0 2 0 0 14 22 1 0 2 0 0 14 23 1 0 2 0 0 15 17 2 0 2 0 0 15 25 1 0 2 0 0 17 18 1 0 2 0 0 17 27 1 0 2 0 0 M END > GEMCITABINE > 745 $$$$ edesign 36 38 0 0 0 0 0 0 0 0999 V2000 -0.0479 1.4051 0.2029 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2054 -0.5737 1.5287 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9808 3.5512 0.0735 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7563 5.3129 -0.4995 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 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0 0 0 0 0 0 0 0 0 0 0 0 4.1599 -0.1120 1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 1.9792 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2999 1.5207 4.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 19 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 8 2 0 0 0 0 3 21 1 0 0 0 0 4 18 1 0 0 0 0 4 23 1 0 0 0 0 4 17 1 0 0 0 0 5 12 2 0 0 0 0 5 11 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 39 1 0 0 0 0 7 20 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 9 31 2 0 0 0 0 9 32 1 0 0 0 0 10 29 2 0 0 0 0 10 30 1 0 0 0 0 11 13 2 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 20 28 1 0 0 0 0 20 24 1 0 0 0 0 20 22 1 0 0 0 0 21 53 1 0 0 0 0 23 27 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 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3.0571 1.0175 0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8730 2.5641 2.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1437 2.2941 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9595 -0.8434 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3402 0.3429 2.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3445 3.9036 4.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2279 1.8709 5.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7830 -1.4308 2.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7437 3.6607 5.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3119 1.7612 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 -0.3987 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3673 1.0762 4.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1952 0.5371 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0859 3.2919 2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 2.1764 -0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8078 3.3264 0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1102 -0.0170 -0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7539 -1.5781 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9951 -1.3119 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3594 0.7196 3.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1346 -0.3917 2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4909 1.1694 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4374 3.3598 4.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 4.3918 5.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5516 4.6556 3.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0644 1.1747 5.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0914 2.3590 6.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3208 1.3271 5.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6880 2.7735 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5770 -1.4261 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 21 1 0 0 0 0 2 22 2 0 0 0 0 3 19 3 0 0 0 0 4 20 3 0 0 0 0 5 21 2 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > ANASTROZOLE > 750 $$$$ edesign 74 78 0 0 0 0 0 0 0 0999 V2000 -1.5889 0.4019 0.2657 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8626 -3.2050 -9.4448 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2428 -1.4669 -9.4551 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4591 4.6822 -5.1406 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4620 2.7949 -0.9238 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3360 -0.9914 0.3842 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6482 1.4338 0.5290 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2229 4.3826 -9.0883 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 -1.0125 -9.5521 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0899 0.6372 -1.2951 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9712 -4.1398 -9.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5933 -5.4618 -10.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2747 -4.4834 -7.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6803 -6.5626 -8.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6550 -5.9846 -7.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1004 -1.8802 -9.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5755 2.2196 -8.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5511 3.0501 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0 0 0 0 0 0 -4.1318 -1.2365 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0019 2.0467 3.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1250 1.2434 2.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8540 -3.7101 -9.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2932 -5.6741 -10.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5777 -5.4016 -10.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 -4.3264 -7.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1091 -3.8859 -7.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0810 -7.4824 -9.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7004 -6.7413 -8.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4876 -6.4455 -6.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6896 -6.1145 -8.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4499 3.2962 -6.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0287 1.6119 -7.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 -1.3424 -9.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9637 0.1590 -8.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8346 5.1833 -7.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1016 3.2842 -10.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2953 0.8678 -10.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1483 5.8511 -10.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7978 6.4309 -8.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5861 5.4708 -9.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7068 0.2935 -5.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4617 4.1342 -2.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7997 -0.0203 -3.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0728 -0.0993 -1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6012 6.5726 -4.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8369 5.2230 -3.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2056 5.6065 -3.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0441 2.4169 2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0426 -0.4499 2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7338 -2.1273 0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1632 -1.4177 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5312 -1.0029 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9678 2.8748 3.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9688 1.4445 3.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 10 1 0 0 0 0 1 34 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 16 2 0 0 0 0 4 28 1 0 0 0 0 4 36 1 0 0 0 0 5 33 2 0 0 0 0 8 19 1 0 0 0 0 8 23 1 0 0 0 0 8 27 1 0 0 0 0 9 16 1 0 0 0 0 9 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0 0 41 74 1 0 0 0 0 M END > ZAFIRLUKAST > 751 $$$$ edesign 139144 0 0 0 0 0 0 0 0 0 -0.2421 -2.2686 -1.9941 O 0 0 0 0 0 0 0 0 0 1.7409 -24.4544 0.4459 O 0 0 0 0 0 0 0 0 0 0.1441 0.0127 -0.4940 O 0 0 0 0 0 0 0 0 0 3.2738 -26.4900 -0.6080 O 0 0 0 0 0 0 0 0 0 5.3552 -9.1164 0.9165 O 0 0 0 0 0 0 0 0 0 6.3796 -16.3767 0.1907 O 0 0 0 0 0 0 0 0 0 6.8823 -7.6020 1.4244 O 0 0 0 0 0 0 0 0 0 8.2764 -17.4834 0.4366 O 0 0 0 0 0 0 0 0 0 2.4402 -2.6681 -5.1941 O 0 0 0 0 0 0 0 0 0 2.5681 -23.8603 4.4900 O 0 0 0 0 0 0 0 0 0 1.7346 -5.2238 -5.9412 O 0 0 0 0 0 0 0 0 0 0.9674 -21.6336 4.7482 O 0 0 0 0 0 0 0 0 0 4.4255 -4.3122 1.2582 N 0 3 0 0 0 0 0 0 0 6.7989 -21.2362 -0.3308 N 0 3 0 0 0 0 0 0 0 3.6575 -4.3721 0.0114 C 0 0 0 0 0 0 0 0 0 5.5485 -21.4288 0.4091 C 0 0 0 0 0 0 0 0 0 5.1093 -3.0122 1.3370 C 0 0 0 0 0 0 0 0 0 7.7103 -22.3504 -0.0284 C 0 0 0 0 0 0 0 0 0 5.4206 -5.3928 1.2750 C 0 0 0 0 0 0 0 0 0 7.4203 -19.9686 0.0755 C 0 0 0 0 0 0 0 0 0 2.7351 -3.1866 -0.1007 C 0 0 0 0 0 0 0 0 0 4.9684 -22.7895 0.1252 C 0 0 0 0 0 0 0 0 0 4.0679 -1.9310 1.6285 C 0 0 0 0 0 0 0 0 0 7.1922 -23.6073 -0.7286 C 0 0 0 0 0 0 0 0 0 3.5169 -4.4602 2.4029 C 0 0 0 0 0 0 0 0 0 6.5178 -21.2083 -1.7724 C 0 0 0 0 0 0 0 0 0 4.6225 -4.3743 -1.1759 C 0 0 0 0 0 0 0 0 0 5.8249 -21.3011 1.9085 C 0 0 0 0 0 0 0 0 0 2.9257 -2.0459 0.6511 C 0 0 0 0 0 0 0 0 0 5.7338 -23.8081 -0.4034 C 0 0 0 0 0 0 0 0 0 4.7155 -6.7382 1.0919 C 0 0 0 0 0 0 0 0 0 6.4209 -18.8261 -0.1165 C 0 0 0 0 0 0 0 0 0 1.6704 -3.2589 -0.9869 C 0 0 0 0 0 0 0 0 0 3.6284 -23.0090 0.4084 C 0 0 0 0 0 0 0 0 0 3.8504 -4.5989 -2.4504 C 0 0 0 0 0 0 0 0 0 4.5266 -21.3925 2.6682 C 0 0 0 0 0 0 0 0 0 2.0572 -0.9738 0.5176 C 0 0 0 0 0 0 0 0 0 5.1649 -25.0483 -0.6478 C 0 0 0 0 0 0 0 0 0 0.7997 -2.1923 -1.1234 C 0 0 0 0 0 0 0 0 0 3.0551 -24.2448 0.1658 C 0 0 0 0 0 0 0 0 0 0.9943 -1.0411 -0.3662 C 0 0 0 0 0 0 0 0 0 3.8284 -25.2720 -0.3664 C 0 0 0 0 0 0 0 0 0 5.7306 -7.8502 1.1565 C 0 0 0 0 0 0 0 0 0 7.0939 -17.5131 0.1906 C 0 0 0 0 0 0 0 0 0 3.4980 -3.5218 -3.2421 C 0 0 0 0 0 0 0 0 0 4.1418 -22.5936 3.2342 C 0 0 0 0 0 0 0 0 0 3.5010 -5.8821 -2.8281 C 0 0 0 0 0 0 0 0 0 3.7258 -20.2736 2.8024 C 0 0 0 0 0 0 0 0 0 2.7880 -3.7266 -4.4143 C 0 0 0 0 0 0 0 0 0 2.9484 -22.6793 3.9330 C 0 0 0 0 0 0 0 0 0 2.7927 -6.0933 -3.9964 C 0 0 0 0 0 0 0 0 0 2.5339 -20.3522 3.4984 C 0 0 0 0 0 0 0 0 0 2.4314 -5.0177 -4.7916 C 0 0 0 0 0 0 0 0 0 2.1396 -21.5545 4.0633 C 0 0 0 0 0 0 0 0 0 6.3333 -10.1878 0.9787 C 0 0 0 0 0 0 0 0 0 7.0280 -15.1117 0.4865 C 0 0 0 0 0 0 0 0 0 5.6500 -11.5208 0.6670 C 0 0 0 0 0 0 0 0 0 5.9974 -13.9827 0.4209 C 0 0 0 0 0 0 0 0 0 -0.1714 -3.5557 -2.6109 C 0 0 0 0 0 0 0 0 0 1.2299 -23.2279 0.9717 C 0 0 0 0 0 0 0 0 0 6.6806 -12.6497 0.7326 C 0 0 0 0 0 0 0 0 0 0.6042 1.0257 0.4029 C 0 0 0 0 0 0 0 0 0 4.3091 -27.3162 -1.1443 C 0 0 0 0 0 0 0 0 0 2.9418 -1.4965 -4.5479 C 0 0 0 0 0 0 0 0 0 3.5927 -24.8090 4.1864 C 0 0 0 0 0 0 0 0 0 1.5237 -6.6330 -6.0493 C 0 0 0 0 0 0 0 0 0 0.3753 -20.3337 4.7052 C 0 0 0 0 0 0 0 0 0 3.0680 -5.2888 -0.0038 H 0 0 0 0 0 0 0 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1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > ALENDRONATE > 753 $$$$ edesign 26 27 0 0 0 0 0 0 0 0 0 -0.0230 1.8417 0.0122 S 0 0 0 0 0 0 0 0 0 2.1951 0.9016 -0.7637 O 0 0 0 0 0 0 0 0 0 1.7103 3.3216 -2.0744 O 0 0 0 0 0 0 0 0 0 0.2356 -2.6536 -0.4611 O 0 0 0 0 0 0 0 0 0 1.4678 -1.1790 -1.5658 N 0 0 0 0 0 0 0 0 0 0.8029 -3.1994 -2.5203 N 0 0 0 0 0 0 0 0 0 1.4045 -3.7790 -4.7088 N 0 0 0 0 0 0 0 0 0 1.4682 -0.2716 -0.4156 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.8106 2.0790 -0.0041 C 0 0 0 0 0 0 0 0 0 2.2010 3.3663 -0.7330 C 0 0 0 0 0 0 0 0 0 2.1294 -0.8298 -2.7048 C 0 0 0 0 0 0 0 0 0 0.8187 -2.3553 -1.4901 C 0 0 0 0 0 0 0 0 0 2.1221 -1.6771 -3.7610 C 0 0 0 0 0 0 0 0 0 1.4281 -2.8996 -3.6513 C 0 0 0 0 0 0 0 0 0 1.9783 -0.7633 0.4127 H 0 0 0 0 0 0 0 0 0 -0.2039 -0.4057 0.9942 H 0 0 0 0 0 0 0 0 0 -0.6957 -0.4029 -0.7343 H 0 0 0 0 0 0 0 0 0 2.2241 2.0546 1.0042 H 0 0 0 0 0 0 0 0 0 3.2867 3.4614 -0.7463 H 0 0 0 0 0 0 0 0 0 1.7676 4.2224 -0.2160 H 0 0 0 0 0 0 0 0 0 2.6536 0.1125 -2.7645 H 0 0 0 0 0 0 0 0 0 2.6396 -1.4203 -4.6735 H 0 0 0 0 0 0 0 0 0 1.9772 4.1492 -2.4974 H 0 0 0 0 0 0 0 0 0 0.9298 -4.6211 -4.6288 H 0 0 0 0 0 0 0 0 0 1.8626 -3.5570 -5.5345 H 0 0 0 0 0 0 0 0 0 1 9 1 0 2 0 0 1 10 1 0 2 0 0 2 8 1 0 2 0 0 2 10 1 0 2 0 0 3 11 1 0 2 0 0 3 24 1 0 2 0 0 4 13 2 0 2 0 0 8 5 1 0 2 0 0 5 12 1 0 2 0 0 5 13 1 0 2 0 0 6 13 1 0 2 0 0 6 15 2 0 2 0 0 7 15 1 0 2 0 0 7 25 1 0 2 0 0 7 26 1 0 2 0 0 8 9 1 0 2 0 0 8 16 1 0 2 0 0 9 17 1 0 2 0 0 9 18 1 0 2 0 0 10 11 1 0 2 0 0 10 19 1 0 2 0 0 11 20 1 0 2 0 0 11 21 1 0 2 0 0 12 14 2 0 2 0 0 12 22 1 0 2 0 0 14 15 1 0 2 0 0 14 23 1 0 2 0 0 M END > LAMIVUDINE > 754 $$$$ edesign 81 87 0 0 0 0 0 0 0 0999 -0.0805 1.4288 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2788 2.1440 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4792 1.5069 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 0.0570 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3161 -0.6240 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5295 0.1048 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6986 -0.5362 0.1835 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3690 -2.0280 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5903 -2.6241 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7621 -1.8531 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0233 -4.0634 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4917 -4.0611 0.4698 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9246 -2.7706 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2755 -2.5053 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3752 -5.0753 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7635 -4.8296 0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2064 -3.5515 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6729 -3.2127 0.2710 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.4905 -4.4176 0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0454 -5.6210 0.2403 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6978 -6.0048 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4874 -4.3133 1.3496 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0209 -2.8181 -1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9637 -2.1233 1.1488 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9693 -6.2224 0.6259 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1046 2.0932 0.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5092 -2.4744 -1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4829 2.8458 1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5985 3.5980 1.0487 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8182 2.8466 2.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0240 4.4242 2.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2176 5.8654 1.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1884 5.8772 0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 5.0573 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4158 3.6027 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4023 7.2611 0.0779 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0359 7.9690 1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2982 9.4246 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2541 9.4602 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6604 8.6208 -1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 7.2072 -1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1065 -2.8449 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3550 -3.2449 -0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2498 3.2198 -0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3943 2.0761 -0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8374 -0.4897 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6305 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0 0 0 0 0 0 0 5.9804 7.4844 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3575 9.9040 0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7477 9.9525 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3813 10.4896 -0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2199 9.0478 -0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7307 9.0759 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3691 8.5738 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3057 6.7627 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9812 6.5992 -1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6712 -2.2538 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 -3.7418 1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4227 -3.8360 -1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5485 -2.3480 -1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2681 -3.8357 -0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 26 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 3 6 2 0 0 0 0 3 45 1 0 0 0 0 4 5 2 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 8 42 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 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0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 M END > IRINOTECAN > 755 $$$$ edesign 20 19 0 0 0 0 0 0 0 0999 0.9214 1.1172 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9921 3.5458 -0.1091 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4509 -0.1119 -0.1754 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8155 2.3293 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2727 1.2519 0.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2289 3.6092 1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8607 4.7259 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0635 3.5190 -1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8772 -0.8897 -0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4748 2.3289 0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4137 2.3037 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9084 3.4983 1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2805 4.5705 1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5075 2.8057 1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4270 4.6789 -1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2498 5.6286 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5498 4.7459 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 2.7446 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4281 4.4876 -1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6159 3.3047 -2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 M CHG 1 2 1 M END > BETAINE > 756 $$$$ edesign 56 57 0 0 0 0 0 0 0 0 0 -1.0782 1.2808 -0.0088 S 0 0 0 0 0 0 0 0 0 0.2719 1.6927 5.8029 O 0 0 0 0 0 0 0 0 0 -1.6412 3.9586 1.1461 O 0 0 0 0 0 0 0 0 0 -1.0456 -0.1358 -0.1160 O 0 0 0 0 0 0 0 0 0 0.0367 2.1446 -0.1818 O 0 0 0 0 0 0 0 0 0 -1.1296 3.9088 6.6480 O 0 0 0 0 0 0 0 0 0 -0.4262 -0.9398 4.7834 N 0 0 0 0 0 0 0 0 0 -2.2146 1.7886 -1.1010 N 0 0 0 0 0 0 0 0 0 -1.5771 -0.5175 5.5926 C 0 0 0 0 0 0 0 0 0 -2.7813 -0.2764 4.6800 C 0 0 0 0 0 0 0 0 0 -2.4761 0.8567 3.7345 C 0 0 0 0 0 0 0 0 0 -1.9167 -1.6118 6.6066 C 0 0 0 0 0 0 0 0 0 0.7756 -0.6604 5.5806 C 0 0 0 0 0 0 0 0 0 -1.9854 0.5875 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0 2 0 0 9 10 1 0 2 0 0 9 12 1 0 2 0 0 9 29 1 0 2 0 0 10 11 1 0 2 0 0 10 30 1 0 2 0 0 10 31 1 0 2 0 0 11 14 2 0 2 0 0 11 16 1 0 2 0 0 12 33 1 0 2 0 0 12 34 1 0 2 0 0 12 35 1 0 2 0 0 13 17 1 0 2 0 0 13 36 1 0 2 0 0 13 37 1 0 2 0 0 14 15 1 0 2 0 0 14 38 1 0 2 0 0 15 18 2 0 2 0 0 16 19 2 0 2 0 0 16 39 1 0 2 0 0 17 40 1 0 2 0 0 17 41 1 0 2 0 0 18 19 1 0 2 0 0 19 42 1 0 2 0 0 20 21 1 0 2 0 0 20 22 2 0 2 0 0 21 24 2 0 2 0 0 22 25 1 0 2 0 0 22 45 1 0 2 0 0 23 46 1 0 2 0 0 23 47 1 0 2 0 0 23 48 1 0 2 0 0 24 26 1 0 2 0 0 24 49 1 0 2 0 0 25 26 2 0 2 0 0 25 50 1 0 2 0 0 26 51 1 0 2 0 0 27 28 1 0 2 0 0 27 52 1 0 2 0 0 27 53 1 0 2 0 0 28 54 1 0 2 0 0 28 55 1 0 2 0 0 28 56 1 0 2 0 0 M END > TAMSULOSIN > 757 $$$$ edesign 63 66 0 0 0 0 0 0 0 0 0 2.8414 0.1644 4.3161 Cl 0 0 0 0 0 0 0 0 0 -0.4415 1.7910 1.1831 O 0 0 0 0 0 0 0 0 0 -4.0055 -1.5808 2.1318 O 0 0 0 0 0 0 0 0 0 0.3454 0.2492 3.3848 O 0 0 0 0 0 0 0 0 0 1.1734 -1.1938 1.9302 O 0 0 0 0 0 0 0 0 0 0.6015 3.8635 1.3984 O 0 0 0 0 0 0 0 0 0 -9.4170 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4.4687 C 0 0 0 0 0 0 0 0 0 1.8134 4.6603 1.4672 C 0 0 0 0 0 0 0 0 0 1.4451 6.1352 1.6395 C 0 0 0 0 0 0 0 0 0 -2.3301 0.7904 -0.8531 H 0 0 0 0 0 0 0 0 0 -3.1145 -2.1135 -0.3355 H 0 0 0 0 0 0 0 0 0 -4.7245 0.4844 -0.3950 H 0 0 0 0 0 0 0 0 0 -2.6010 0.5638 2.7677 H 0 0 0 0 0 0 0 0 0 -2.9526 1.4937 1.2847 H 0 0 0 0 0 0 0 0 0 -4.9621 0.2398 2.0064 H 0 0 0 0 0 0 0 0 0 -0.7126 -1.8088 -1.0623 H 0 0 0 0 0 0 0 0 0 -0.7531 -0.4400 -2.2216 H 0 0 0 0 0 0 0 0 0 0.5956 0.9154 -0.8576 H 0 0 0 0 0 0 0 0 0 1.1470 -0.6515 -0.1992 H 0 0 0 0 0 0 0 0 0 -3.9263 -0.2002 -2.5823 H 0 0 0 0 0 0 0 0 0 -2.8207 -1.5811 -2.7739 H 0 0 0 0 0 0 0 0 0 -0.8106 -2.1961 1.0652 H 0 0 0 0 0 0 0 0 0 -1.6635 -1.7230 2.5541 H 0 0 0 0 0 0 0 0 0 -2.5890 -2.2399 1.1243 H 0 0 0 0 0 0 0 0 0 -5.1851 -2.1136 -3.4575 H 0 0 0 0 0 0 0 0 0 -4.6014 -3.1439 -2.1245 H 0 0 0 0 0 0 0 0 0 -5.4551 -2.6478 1.6445 H 0 0 0 0 0 0 0 0 0 -6.0724 -3.4928 0.2047 H 0 0 0 0 0 0 0 0 0 -4.3593 -3.0172 0.2913 H 0 0 0 0 0 0 0 0 0 -6.7183 -0.5694 1.7134 H 0 0 0 0 0 0 0 0 0 -3.7919 -1.4248 3.0619 H 0 0 0 0 0 0 0 0 0 -7.3508 -1.6362 -3.1274 H 0 0 0 0 0 0 0 0 0 -8.8557 -0.1895 0.7593 H 0 0 0 0 0 0 0 0 0 1.0455 -1.4210 4.4202 H 0 0 0 0 0 0 0 0 0 0.7200 0.0130 5.4233 H 0 0 0 0 0 0 0 0 0 2.4148 4.3344 2.3159 H 0 0 0 0 0 0 0 0 0 2.3843 4.5334 0.5473 H 0 0 0 0 0 0 0 0 0 0.8437 6.4611 0.7908 H 0 0 0 0 0 0 0 0 0 0.8742 6.2620 2.5594 H 0 0 0 0 0 0 0 0 0 2.3548 6.7333 1.6912 H 0 0 0 0 0 0 0 0 0 1 30 1 0 2 0 0 13 2 1 0 2 0 0 2 29 1 0 2 0 0 15 3 1 0 2 0 0 3 54 1 0 2 0 0 4 23 1 0 2 0 0 4 30 1 0 2 0 0 5 23 2 0 2 0 0 6 29 1 0 2 0 0 6 31 1 0 2 0 0 7 28 2 0 2 0 0 8 29 2 0 2 0 0 9 10 1 0 2 0 0 9 13 1 0 2 0 0 9 14 1 0 2 0 0 9 20 1 0 2 0 0 10 11 1 0 2 0 0 10 16 1 0 2 0 0 10 33 1 0 2 0 0 11 12 1 0 2 0 0 11 19 1 0 2 0 0 11 34 1 0 2 0 0 12 15 1 0 2 0 0 12 17 1 0 2 0 0 12 35 1 0 2 0 0 13 18 1 0 2 0 0 13 23 1 0 2 0 0 14 15 1 0 2 0 0 14 36 1 0 2 0 0 14 37 1 0 2 0 0 15 38 1 0 2 0 0 16 18 1 0 2 0 0 16 39 1 0 2 0 0 16 40 1 0 2 0 0 17 22 1 0 2 0 0 17 24 1 0 2 0 0 17 25 1 0 2 0 0 18 41 1 0 2 0 0 18 42 1 0 2 0 0 19 21 1 0 2 0 0 19 43 1 0 2 0 0 19 44 1 0 2 0 0 20 45 1 0 2 0 0 20 46 1 0 2 0 0 20 47 1 0 2 0 0 21 22 1 0 2 0 0 21 48 1 0 2 0 0 21 49 1 0 2 0 0 22 26 2 0 2 0 0 24 50 1 0 2 0 0 24 51 1 0 2 0 0 24 52 1 0 2 0 0 25 27 2 0 2 0 0 25 53 1 0 2 0 0 26 28 1 0 2 0 0 26 55 1 0 2 0 0 27 28 1 0 2 0 0 27 56 1 0 2 0 0 30 57 1 0 2 0 0 30 58 1 0 2 0 0 31 32 1 0 2 0 0 31 59 1 0 2 0 0 31 60 1 0 2 0 0 32 61 1 0 2 0 0 32 62 1 0 2 0 0 32 63 1 0 2 0 0 M END > LOTEPREDNOL ETABONATE > 758 $$$$ edesign 42 45 0 0 0 0 0 0 0 0999 V2000 -0.0202 1.7589 0.2973 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2928 -1.6887 -0.0373 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9118 -2.6995 -0.1417 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2713 -2.8108 -0.1324 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0711 -0.7663 0.0677 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0459 -1.6108 -1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0564 -1.8430 1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0555 -2.7626 -1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0654 -2.9805 1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9308 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0 0 0 0 0 0 0 0 7.4562 -3.6976 -1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5275 -3.8069 0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3212 -4.7550 -0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8369 -3.5951 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3420 0.7169 0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4015 -5.1200 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2922 -1.8521 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7188 4.1860 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0801 3.3763 1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0711 3.5401 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9436 -5.8817 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7793 -4.2595 -0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 34 1 0 0 0 0 5 13 2 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 31 1 0 0 0 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4.7663 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4450 1.3008 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9795 3.7131 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1832 0.4373 0.0508 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3123 3.9637 0.0687 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4654 5.3844 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9542 5.7369 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5846 5.2544 1.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1200 7.2534 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9315 -0.2709 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 4.6780 -0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7369 5.3281 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4448 3.9971 0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7792 1.1209 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0221 5.3417 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4351 5.7845 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9892 5.7961 0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9977 5.8053 -0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4476 5.2513 -0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6453 5.5055 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4665 4.1741 1.4771 H 0 0 0 0 0 0 0 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2 0 0 4 29 1 0 2 0 0 5 27 2 0 2 0 0 6 7 1 0 2 0 0 6 8 1 0 2 0 0 6 11 1 0 2 0 0 6 32 1 0 2 0 0 7 9 1 0 2 0 0 7 12 1 0 2 0 0 7 33 1 0 2 0 0 8 10 1 0 2 0 0 8 34 1 0 2 0 0 9 10 1 0 2 0 0 9 35 1 0 2 0 0 10 36 1 0 2 0 0 10 37 1 0 2 0 0 11 13 1 0 2 0 0 11 38 1 0 2 0 0 11 39 1 0 2 0 0 12 15 1 0 2 0 0 12 40 1 0 2 0 0 12 41 1 0 2 0 0 13 14 1 0 2 0 0 13 42 1 0 2 0 0 13 43 1 0 2 0 0 14 16 1 0 2 0 0 14 46 1 0 2 0 0 15 17 2 0 2 0 0 15 47 1 0 2 0 0 16 18 1 0 2 0 0 16 48 1 0 2 0 0 16 49 1 0 2 0 0 17 19 1 0 2 0 0 17 50 1 0 2 0 0 18 20 1 0 2 0 0 18 51 1 0 2 0 0 18 52 1 0 2 0 0 19 21 1 0 2 0 0 19 54 1 0 2 0 0 19 55 1 0 2 0 0 20 23 2 0 2 0 0 20 24 1 0 2 0 0 21 22 1 0 2 0 0 21 56 1 0 2 0 0 21 57 1 0 2 0 0 22 27 1 0 2 0 0 22 58 1 0 2 0 0 22 59 1 0 2 0 0 23 25 1 0 2 0 0 23 60 1 0 2 0 0 24 26 2 0 2 0 0 24 61 1 0 2 0 0 25 28 2 0 2 0 0 25 62 1 0 2 0 0 26 28 1 0 2 0 0 26 63 1 0 2 0 0 28 64 1 0 2 0 0 29 30 1 0 2 0 0 29 31 1 0 2 0 0 29 65 1 0 2 0 0 30 66 1 0 2 0 0 30 67 1 0 2 0 0 30 68 1 0 2 0 0 31 69 1 0 2 0 0 31 70 1 0 2 0 0 31 71 1 0 2 0 0 M END > LATANOPROST > 761 $$$$ edesign 20 21 0 0 0 0 0 0 0 0999 V2000 -0.0220 1.7725 0.0118 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 -4.6305 1.1179 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 -4.6177 -1.1665 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7060 -5.6073 -0.0129 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5032 -3.3071 -0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2040 0.7909 -0.0147 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 3.2078 -0.0045 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3863 -0.2867 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9558 -0.9871 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5688 -2.3191 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7463 -1.6537 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7869 -2.6321 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7476 2.0219 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7932 -4.5472 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0035 -0.7253 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7902 -1.9304 -0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0896 -3.6688 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 4.0546 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4248 3.1940 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 4 15 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 14 2 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 M END > RILUZOLE > 762 $$$$ edesign 46 48 0 0 0 0 0 0 0 0999 V2000 -0.0681 1.7596 0.0324 S 0 0 0 0 0 0 0 0 0 0 0 0 12.5040 6.5612 -0.2486 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1131 4.4922 0.2791 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5266 5.3069 -0.2300 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3896 -0.2327 0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9662 -0.5120 1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6360 1.2158 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3519 -0.6693 1.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6789 -1.0606 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0033 -0.0511 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6520 2.1475 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 1.6159 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0074 3.4728 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3207 2.9334 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3201 3.8690 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6975 3.3273 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8262 3.6503 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2029 4.0442 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1926 3.0972 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8154 4.8177 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5062 3.4796 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7775 5.7108 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2169 5.2750 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8844 7.0115 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9324 8.5011 -0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8402 -1.5808 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 0.0364 2.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1418 -1.7022 2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3780 -0.5911 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2213 -0.0256 2.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9793 -0.7827 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6984 -0.8689 -0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 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0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3126 -3.3592 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9680 1.7083 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3240 1.2286 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6607 0.7587 2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2426 -0.0076 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8755 1.0619 -1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 -0.6441 -1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4984 -2.8141 3.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 -4.3714 3.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4699 -3.6977 2.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6558 -1.5990 2.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2679 -2.0210 1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1684 -3.2671 2.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 20 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 15 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 12 1 0 0 0 0 6 23 1 0 0 0 0 7 11 2 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 12 2 0 0 0 0 9 14 1 0 0 0 0 9 25 1 0 0 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59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 33 1 0 0 0 0 29 67 1 0 0 0 0 30 36 2 0 0 0 0 30 68 1 0 0 0 0 31 34 1 0 0 0 0 31 69 1 0 0 0 0 32 35 2 0 0 0 0 32 70 1 0 0 0 0 33 37 2 0 0 0 0 33 71 1 0 0 0 0 34 38 2 0 0 0 0 34 72 1 0 0 0 0 35 38 1 0 0 0 0 35 73 1 0 0 0 0 36 37 1 0 0 0 0 36 74 1 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 M END > FEXOFENADINE > 765 $$$$ edesign 33 34 0 0 0 0 0 0 0 0999 V2000 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2576 1.2915 -1.3399 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3399 -8.3049 1.3259 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8049 -3.9192 1.5969 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3508 -4.5692 0.4614 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4134 -5.9480 2.1051 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7845 -6.8733 0.4149 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2976 -5.4131 -0.5424 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4133 -2.0590 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8241 -2.4586 1.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1352 -0.1312 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1673 -4.7493 1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2284 -6.0403 1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7553 -4.6945 2.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6442 -7.1513 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1231 -5.6353 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9701 -0.1109 0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4301 -2.4431 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8018 -2.4769 -0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4355 -2.0407 2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1927 -2.0746 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1268 -0.5827 -1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5503 -0.4783 -2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6542 -4.3257 2.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6388 -3.6733 0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9045 1.7168 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7039 1.5022 -2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5641 -4.5078 -0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8630 -6.1609 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 30 1 0 0 0 0 2 13 1 0 0 0 0 2 31 1 0 0 0 0 3 17 2 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 5 14 1 0 0 0 0 5 18 1 0 0 0 0 5 29 1 0 0 0 0 6 15 1 0 0 0 0 6 16 2 0 0 0 0 7 17 1 0 0 0 0 7 18 2 0 0 0 0 8 18 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 16 28 1 0 0 0 0 M END > PENCICLOVIR > 766 $$$$ edesign 55 56 0 0 0 0 0 0 0 0999 V2000 -0.6786 -3.2372 -0.0791 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7170 -4.7540 1.1476 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7526 -0.0793 0.0864 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5770 0.5139 0.5217 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6675 0.4486 2.5347 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -1.9872 1.5983 N 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 -3.9601 -4.1413 2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8735 -3.3929 3.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0345 -1.7399 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 -3.1484 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1694 -1.2763 3.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1980 -2.6331 3.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3547 -1.0253 -0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2537 -0.4110 0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0906 -1.4638 2.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0458 -0.1111 2.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9317 -0.1905 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8626 -1.6610 0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1408 1.0838 2.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3656 0.9549 2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0360 -0.3904 4.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3129 -2.6453 1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2912 2.2278 0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0665 2.3567 0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1047 3.1639 1.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0138 -3.7235 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8386 -4.6067 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1969 -5.0198 -1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2364 -0.5770 5.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1068 -2.8259 3.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8343 -1.7879 5.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3535 1.5493 0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2197 0.7947 1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2887 2.2653 1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 23 1 0 0 0 0 2 13 2 0 0 0 0 3 16 2 0 0 0 0 4 21 1 0 0 0 0 4 27 1 0 0 0 0 5 21 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 22 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 24 1 0 0 0 0 19 42 1 0 0 0 0 20 25 2 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > REMIFENTANIL > 767 $$$$ edesign 45 46 0 0 0 0 0 0 0 0999 0.2188 1.2444 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1605 -0.2845 0.0311 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4958 1.7776 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3769 -0.7913 -1.3306 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2489 -0.8305 0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4504 2.5840 -1.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7119 1.4648 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8390 2.7564 -1.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0488 1.9056 -0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1438 1.8832 1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8835 1.9539 -0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6214 3.0730 -2.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3101 3.3715 -2.3557 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9054 2.9543 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0872 -2.3456 1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3801 -2.0455 -1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2601 0.1669 -2.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1821 -2.8931 2.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 -2.6590 1.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8169 -0.6086 0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2295 -0.6068 0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1589 -0.3638 1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4998 2.8317 -2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7465 0.8383 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9178 2.3137 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9423 1.2883 -0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7893 1.2596 1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7168 2.2731 1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8337 1.7067 -0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5858 3.7027 -3.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2898 3.8084 0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8538 3.2454 1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1696 -2.8115 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4467 -1.8339 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1703 -2.5142 -2.4009 H 0 0 0 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0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 M END > SIBUTRAMINE > DISCONTINUED > 768 $$$$ edesign 46 49 0 0 0 0 0 0 0 0 0 -1.8249 -2.7335 1.5891 F 0 0 0 0 0 0 0 0 0 -0.1428 1.3460 -0.1537 O 0 0 0 0 0 0 0 0 0 2.0082 -4.0792 -1.4310 O 0 0 0 0 0 0 0 0 0 3.9966 -4.0804 -3.1067 O 0 0 0 0 0 0 0 0 0 4.6614 -2.0725 -3.7855 O 0 0 0 0 0 0 0 0 0 -1.9397 0.0176 1.4300 N 0 0 0 0 0 0 0 0 0 1.8420 -0.0535 -1.5583 N 0 0 0 0 0 0 0 0 0 -4.1785 -0.2163 3.2603 N 0 0 0 0 0 0 0 0 0 -3.2457 -0.5079 1.0135 C 0 0 0 0 0 0 0 0 0 -1.7673 -0.3405 2.8433 C 0 0 0 0 0 0 0 0 0 1.8094 1.4187 -1.5701 C 0 0 0 0 0 0 0 0 0 -0.9744 -0.6942 0.7151 C 0 0 0 0 0 0 0 0 0 0.9077 -0.7189 -0.7820 C 0 0 0 0 0 0 0 0 0 -0.0623 -0.0074 -0.0816 C 0 0 0 0 0 0 0 0 0 -4.3509 0.1418 1.8470 C 0 0 0 0 0 0 0 0 0 -2.8725 0.3091 3.6768 C 0 0 0 0 0 0 0 0 0 1.1739 1.8807 -0.2537 C 0 0 0 0 0 0 0 0 0 0.9327 -2.1224 -0.6971 C 0 0 0 0 0 0 0 0 0 -0.9341 -2.0848 0.8075 C 0 0 0 0 0 0 0 0 0 2.7630 -0.6970 -2.2877 C 0 0 0 0 0 0 0 0 0 0.0099 -2.7992 0.1049 C 0 0 0 0 0 0 0 0 0 0.9705 1.9095 -2.7517 C 0 0 0 0 0 0 0 0 0 1.9436 -2.8626 -1.4709 C 0 0 0 0 0 0 0 0 0 -5.1941 0.5326 4.0124 C 0 0 0 0 0 0 0 0 0 2.8729 -2.0719 -2.2941 C 0 0 0 0 0 0 0 0 0 3.8995 -2.7358 -3.1091 C 0 0 0 0 0 0 0 0 0 -3.4073 -0.2839 -0.0410 H 0 0 0 0 0 0 0 0 0 -3.2665 -1.5875 1.1618 H 0 0 0 0 0 0 0 0 0 -1.8199 -1.4238 2.9521 H 0 0 0 0 0 0 0 0 0 -0.7961 0.0117 3.1909 H 0 0 0 0 0 0 0 0 0 2.8237 1.8102 -1.6481 H 0 0 0 0 0 0 0 0 0 -5.3221 -0.2104 1.4994 H 0 0 0 0 0 0 0 0 0 -4.2982 1.2250 1.7381 H 0 0 0 0 0 0 0 0 0 -2.8517 1.3888 3.5285 H 0 0 0 0 0 0 0 0 0 -2.7108 0.0852 4.7312 H 0 0 0 0 0 0 0 0 0 1.1268 2.9695 -0.2348 H 0 0 0 0 0 0 0 0 0 1.7748 1.5273 0.5842 H 0 0 0 0 0 0 0 0 0 3.4444 -0.1179 -2.8933 H 0 0 0 0 0 0 0 0 0 0.0374 -3.8767 0.1735 H 0 0 0 0 0 0 0 0 0 -0.0462 1.5274 -2.6590 H 0 0 0 0 0 0 0 0 0 0.9501 2.9993 -2.7550 H 0 0 0 0 0 0 0 0 0 1.4097 1.5515 -3.6828 H 0 0 0 0 0 0 0 0 0 -6.1869 0.2529 3.6598 H 0 0 0 0 0 0 0 0 0 -5.1062 0.2990 5.0734 H 0 0 0 0 0 0 0 0 0 -5.0429 1.6015 3.8619 H 0 0 0 0 0 0 0 0 0 4.6723 -4.5173 -3.6431 H 0 0 0 0 0 0 0 0 0 1 19 1 0 2 0 0 2 14 1 0 2 0 0 2 17 1 0 2 0 0 3 23 2 0 2 0 0 4 26 1 0 2 0 0 4 46 1 0 2 0 0 5 26 2 0 2 0 0 6 9 1 0 2 0 0 6 10 1 0 2 0 0 6 12 1 0 2 0 0 7 11 1 0 2 0 0 7 13 1 0 2 0 0 7 20 1 0 2 0 0 8 15 1 0 2 0 0 8 16 1 0 2 0 0 8 24 1 0 2 0 0 9 15 1 0 2 0 0 9 27 1 0 2 0 0 9 28 1 0 2 0 0 10 16 1 0 2 0 0 10 29 1 0 2 0 0 10 30 1 0 2 0 0 11 17 1 0 2 0 0 11 22 1 0 2 0 0 11 31 1 0 2 0 0 12 14 1 0 2 0 0 12 19 2 0 2 0 0 13 14 2 0 2 0 0 13 18 1 0 2 0 0 15 32 1 0 2 0 0 15 33 1 0 2 0 0 16 34 1 0 2 0 0 16 35 1 0 2 0 0 17 36 1 0 2 0 0 17 37 1 0 2 0 0 18 21 2 0 2 0 0 18 23 1 0 2 0 0 19 21 1 0 2 0 0 20 25 2 0 2 0 0 20 38 1 0 2 0 0 21 39 1 0 2 0 0 22 40 1 0 2 0 0 22 41 1 0 2 0 0 22 42 1 0 2 0 0 23 25 1 0 2 0 0 24 43 1 0 2 0 0 24 44 1 0 2 0 0 24 45 1 0 2 0 0 25 26 1 0 2 0 0 M END > LEVOFLOXACIN > 769 $$$$ edesign 34 37 0 0 0 0 0 0 0 0999 V2000 -1.1482 3.2662 3.3235 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0178 1.4608 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7086 3.1294 2.1937 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9897 2.0587 -1.0369 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0848 1.9773 -0.9711 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6556 -0.7260 1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3319 -0.7276 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 2.1826 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2212 2.1451 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5065 3.0301 1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5161 3.0248 1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6698 3.7876 0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6268 3.1437 2.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6995 3.7702 1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 3.6409 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1086 2.7509 -1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 2.6520 -1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0437 4.7477 2.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5525 3.5724 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8906 -0.4598 -0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 -1.6568 1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1031 -0.1110 1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2243 -0.1137 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3212 -1.6595 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1707 3.1943 3.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9412 4.4824 1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3874 4.2169 -0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7435 2.6190 -1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8919 2.4832 -1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6548 4.2316 2.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6081 5.5799 1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1387 5.1258 2.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4735 4.1318 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 26 1 0 0 0 0 4 9 2 0 0 0 0 4 17 1 0 0 0 0 5 10 1 0 0 0 0 5 18 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 15 20 2 0 0 0 0 15 27 1 0 0 0 0 16 17 2 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > NEVIRAPINE > 770 $$$$ edesign 32 32 0 0 0 0 0 0 0 0 0 -2.4607 1.7477 2.3968 P 0 0 0 0 0 0 0 0 0 -0.9563 3.7329 1.4490 O 0 0 0 0 0 0 0 0 0 0.0468 4.9383 -0.9596 O 0 0 0 0 0 0 0 0 0 -2.3438 0.1819 2.7524 O 0 0 0 0 0 0 0 0 0 -3.6699 1.9733 1.3579 O 0 0 0 0 0 0 0 0 0 -2.7234 2.5163 3.6340 O 0 0 0 0 0 0 0 0 0 -5.0123 4.7083 0.4741 O 0 0 0 0 0 0 0 0 0 -3.2364 5.4260 1.5897 N 0 0 0 0 0 0 0 0 0 -5.3127 5.1488 2.6132 N 0 0 0 0 0 0 0 0 0 -5.6319 5.6157 4.8865 N 0 0 0 0 0 0 0 0 0 -1.7701 3.9571 0.2960 C 0 0 0 0 0 0 0 0 0 -2.4081 5.3450 0.3841 C 0 0 0 0 0 0 0 0 0 -0.9051 3.8725 -0.9631 C 0 0 0 0 0 0 0 0 0 -0.9005 2.3187 1.6464 C 0 0 0 0 0 0 0 0 0 -2.6877 5.8529 2.7617 C 0 0 0 0 0 0 0 0 0 -4.5366 5.0838 1.5328 C 0 0 0 0 0 0 0 0 0 -3.4636 5.9240 3.8691 C 0 0 0 0 0 0 0 0 0 -4.8209 5.5530 3.7771 C 0 0 0 0 0 0 0 0 0 -2.5527 3.1997 0.2507 H 0 0 0 0 0 0 0 0 0 -3.0288 5.5161 -0.4954 H 0 0 0 0 0 0 0 0 0 -1.6255 6.1024 0.4294 H 0 0 0 0 0 0 0 0 0 -1.5392 3.9546 -1.8458 H 0 0 0 0 0 0 0 0 0 -0.3806 2.9171 -0.9801 H 0 0 0 0 0 0 0 0 0 -0.0691 2.0768 2.3085 H 0 0 0 0 0 0 0 0 0 -0.7564 1.8232 0.6863 H 0 0 0 0 0 0 0 0 0 -1.6451 6.1312 2.8069 H 0 0 0 0 0 0 0 0 0 -3.0493 6.2592 4.8084 H 0 0 0 0 0 0 0 0 0 0.5701 4.8484 -1.7677 H 0 0 0 0 0 0 0 0 0 -3.1876 -0.0791 3.1460 H 0 0 0 0 0 0 0 0 0 -3.4597 1.4567 0.5680 H 0 0 0 0 0 0 0 0 0 -6.5662 5.3640 4.8191 H 0 0 0 0 0 0 0 0 0 -5.2694 5.9117 5.7361 H 0 0 0 0 0 0 0 0 0 1 4 1 0 2 0 0 1 5 1 0 2 0 0 1 6 2 0 2 0 0 1 14 1 0 2 0 0 11 2 1 0 2 0 0 2 14 1 0 2 0 0 3 13 1 0 2 0 0 3 28 1 0 2 0 0 4 29 1 0 2 0 0 5 30 1 0 2 0 0 7 16 2 0 2 0 0 8 12 1 0 2 0 0 8 15 1 0 2 0 0 8 16 1 0 2 0 0 9 16 1 0 2 0 0 9 18 2 0 2 0 0 10 18 1 0 2 0 0 10 31 1 0 2 0 0 10 32 1 0 2 0 0 11 12 1 0 2 0 0 11 13 1 0 2 0 0 11 19 1 0 2 0 0 12 20 1 0 2 0 0 12 21 1 0 2 0 0 13 22 1 0 2 0 0 13 23 1 0 2 0 0 14 24 1 0 2 0 0 14 25 1 0 2 0 0 15 17 2 0 2 0 0 15 26 1 0 2 0 0 17 18 1 0 2 0 0 17 27 1 0 2 0 0 M END > CIDOFOVIR > 771 $$$$ edesign 50 52 0 0 0 0 0 0 0 0 0 1.3172 0.6664 0.7534 S 0 0 0 0 0 0 0 0 0 -3.9842 -0.8392 0.1637 S 0 0 0 0 0 0 0 0 0 5.3333 -7.4074 1.6536 O 0 0 0 0 0 0 0 0 0 3.6098 -6.6314 2.7986 O 0 0 0 0 0 0 0 0 0 2.0382 -4.2554 -0.1619 N 0 0 0 0 0 0 0 0 0 3.7744 -5.8117 0.5957 C 0 0 0 0 0 0 0 0 0 2.5071 -5.0461 0.9810 C 0 0 0 0 0 0 0 0 0 4.8721 -4.8118 0.2192 C 0 0 0 0 0 0 0 0 0 4.3506 -3.8966 -0.8930 C 0 0 0 0 0 0 0 0 0 3.0532 -3.2310 -0.4299 C 0 0 0 0 0 0 0 0 0 0.8303 -3.5468 0.2820 C 0 0 0 0 0 0 0 0 0 0.3378 -2.6276 -0.8375 C 0 0 0 0 0 0 0 0 0 4.2328 -6.6467 1.7634 C 0 0 0 0 0 0 0 0 0 -0.9753 -2.0065 -0.4363 C 0 0 0 0 0 0 0 0 0 -1.0805 -0.6708 -0.3232 C 0 0 0 0 0 0 0 0 0 0.1177 0.1803 -0.4764 C 0 0 0 0 0 0 0 0 0 -2.3944 -0.0540 -0.0456 C 0 0 0 0 0 0 0 0 0 0.5969 0.8021 -1.5989 C 0 0 0 0 0 0 0 0 0 -2.7096 1.2689 0.1177 C 0 0 0 0 0 0 0 0 0 1.7467 1.5540 -1.4994 C 0 0 0 0 0 0 0 0 0 -4.0196 1.6109 0.3715 C 0 0 0 0 0 0 0 0 0 -0.1199 0.6658 -2.9175 C 0 0 0 0 0 0 0 0 0 -1.6437 2.3298 0.0218 C 0 0 0 0 0 0 0 0 0 2.3685 1.6561 -0.2964 C 0 0 0 0 0 0 0 0 0 -4.9557 0.6304 0.4521 C 0 0 0 0 0 0 0 0 0 3.5640 -6.4591 -0.2557 H 0 0 0 0 0 0 0 0 0 2.7253 -4.3811 1.8166 H 0 0 0 0 0 0 0 0 0 1.7316 -5.7535 1.2749 H 0 0 0 0 0 0 0 0 0 5.1350 -4.2130 1.0913 H 0 0 0 0 0 0 0 0 0 5.7513 -5.3508 -0.1339 H 0 0 0 0 0 0 0 0 0 5.0944 -3.1307 -1.1130 H 0 0 0 0 0 0 0 0 0 4.1577 -4.4861 -1.7892 H 0 0 0 0 0 0 0 0 0 2.6929 -2.5586 -1.2084 H 0 0 0 0 0 0 0 0 0 3.2427 -2.6617 0.4802 H 0 0 0 0 0 0 0 0 0 0.0531 -4.2712 0.5257 H 0 0 0 0 0 0 0 0 0 1.0622 -2.9517 1.1653 H 0 0 0 0 0 0 0 0 0 1.0729 -1.8420 -1.0124 H 0 0 0 0 0 0 0 0 0 0.2016 -3.2075 -1.7503 H 0 0 0 0 0 0 0 0 0 -1.8319 -2.6342 -0.2396 H 0 0 0 0 0 0 0 0 0 5.6274 -7.9432 2.4029 H 0 0 0 0 0 0 0 0 0 2.1486 2.0560 -2.3670 H 0 0 0 0 0 0 0 0 0 -4.2986 2.6456 0.5048 H 0 0 0 0 0 0 0 0 0 -0.7940 1.5114 -3.0537 H 0 0 0 0 0 0 0 0 0 0.6095 0.6484 -3.7273 H 0 0 0 0 0 0 0 0 0 -0.6935 -0.2611 -2.9251 H 0 0 0 0 0 0 0 0 0 -1.4846 2.5916 -1.0242 H 0 0 0 0 0 0 0 0 0 -1.9611 3.2146 0.5736 H 0 0 0 0 0 0 0 0 0 -0.7143 1.9505 0.4468 H 0 0 0 0 0 0 0 0 0 3.2674 2.1972 -0.0406 H 0 0 0 0 0 0 0 0 0 -6.0154 0.7174 0.6416 H 0 0 0 0 0 0 0 0 0 1 16 1 0 2 0 0 1 24 1 0 2 0 0 2 17 1 0 2 0 0 2 25 1 0 2 0 0 3 13 1 0 2 0 0 3 40 1 0 2 0 0 4 13 2 0 2 0 0 5 7 1 0 2 0 0 5 10 1 0 2 0 0 5 11 1 0 2 0 0 6 7 1 0 2 0 0 6 8 1 0 2 0 0 6 13 1 0 2 0 0 6 26 1 0 2 0 0 7 27 1 0 2 0 0 7 28 1 0 2 0 0 8 9 1 0 2 0 0 8 29 1 0 2 0 0 8 30 1 0 2 0 0 9 10 1 0 2 0 0 9 31 1 0 2 0 0 9 32 1 0 2 0 0 10 33 1 0 2 0 0 10 34 1 0 2 0 0 11 12 1 0 2 0 0 11 35 1 0 2 0 0 11 36 1 0 2 0 0 12 14 1 0 2 0 0 12 37 1 0 2 0 0 12 38 1 0 2 0 0 14 15 2 0 2 0 0 14 39 1 0 2 0 0 15 16 1 0 2 0 0 15 17 1 0 2 0 0 16 18 2 0 2 0 0 17 19 2 0 2 0 0 18 20 1 0 2 0 0 18 22 1 0 2 0 0 19 21 1 0 2 0 0 19 23 1 0 2 0 0 20 24 2 0 2 0 0 20 41 1 0 2 0 0 21 25 2 0 2 0 0 21 42 1 0 2 0 0 22 43 1 0 2 0 0 22 44 1 0 2 0 0 22 45 1 0 2 0 0 23 46 1 0 2 0 0 23 47 1 0 2 0 0 23 48 1 0 2 0 0 24 49 1 0 2 0 0 25 50 1 0 2 0 0 M END > TIAGABINE > 772 $$$$ edesign 43 44 0 0 0 0 0 0 0 0999 V2000 -1.0377 -3.4109 4.9416 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0931 1.4598 0.0319 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7501 -4.2761 2.9525 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3235 0.0100 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8019 -0.2611 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0383 -1.7484 0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 1.6550 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 1.9208 -1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8221 -2.4369 1.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3589 -2.0085 2.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0353 -3.8081 1.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9392 1.4207 1.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7631 3.4428 -1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4721 -2.4242 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3491 -3.2925 3.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4726 -4.4811 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6879 -3.7887 -0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4335 1.7492 1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2344 3.9300 -2.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0499 -0.4376 -0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2854 -0.4251 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0755 0.1864 1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4108 0.1740 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8086 0.9487 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5857 2.6731 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0872 1.6387 -2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5790 1.4606 -1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3571 -1.5821 2.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0581 -1.2931 3.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4274 2.0631 2.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7972 0.3772 1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4967 3.7217 -0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1967 3.9012 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6426 -1.8867 -1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8354 -5.2043 3.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6434 -5.5469 0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0272 -4.3155 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8443 1.5823 2.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9452 1.1067 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5755 2.7926 1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 5.0143 -2.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5008 3.6511 -3.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1942 3.4716 -2.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 9 2 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 15 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 16 2 0 0 0 0 12 18 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 19 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 17 2 0 0 0 0 14 34 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 M END > ROPINIROLE > 773 $$$$ edesign 98101 0 0 0 0 0 0 0 0 0 8.0765 2.4173 1.4138 S 0 0 0 0 0 0 0 0 0 4.4503 -12.6380 7.9840 S 0 0 0 0 0 0 0 0 0 6.7597 -4.8768 6.3571 O 0 0 0 0 0 0 0 0 0 4.0658 -1.6295 5.7259 O 0 0 0 0 0 0 0 0 0 6.4683 -9.5590 8.1472 O 0 0 0 0 0 0 0 0 0 7.2469 -8.3085 9.8071 O 0 0 0 0 0 0 0 0 0 3.8566 -2.0282 1.1367 O 0 0 0 0 0 0 0 0 0 4.4201 -3.8167 5.8372 N 0 0 0 0 0 0 0 0 0 6.7529 -7.2548 7.9160 N 0 0 0 0 0 0 0 0 0 4.4270 -1.2862 3.1510 N 0 0 0 0 0 0 0 0 0 4.0291 0.1736 1.3733 N 0 0 0 0 0 0 0 0 0 6.7738 0.9375 2.7606 N 0 0 0 0 0 0 0 0 0 6.1503 -13.7554 6.7341 N 0 0 0 0 0 0 0 0 0 4.1861 -3.8263 7.2833 C 0 0 0 0 0 0 0 0 0 4.9132 -5.0178 7.9098 C 0 0 0 0 0 0 0 0 0 6.4236 -4.8374 7.7454 C 0 0 0 0 0 0 0 0 0 7.1546 -5.9634 8.4793 C 0 0 0 0 0 0 0 0 0 2.6852 -3.9438 7.5563 C 0 0 0 0 0 0 0 0 0 8.6650 -5.7830 8.3149 C 0 0 0 0 0 0 0 0 0 4.5764 -2.6515 3.6608 C 0 0 0 0 0 0 0 0 0 5.9926 -3.1523 3.3701 C 0 0 0 0 0 0 0 0 0 4.3356 -2.6613 5.1485 C 0 0 0 0 0 0 0 0 0 1.9840 -2.7109 7.0470 C 0 0 0 0 0 0 0 0 0 9.3871 -6.8187 9.1376 C 0 0 0 0 0 0 0 0 0 6.2370 -3.1424 1.8598 C 0 0 0 0 0 0 0 0 0 7.0082 -2.2374 4.0572 C 0 0 0 0 0 0 0 0 0 1.5100 -2.6717 5.7491 C 0 0 0 0 0 0 0 0 0 1.8097 -1.6213 7.8796 C 0 0 0 0 0 0 0 0 0 6.8374 -8.3722 8.6648 C 0 0 0 0 0 0 0 0 0 9.7063 -8.0435 8.5817 C 0 0 0 0 0 0 0 0 0 9.7353 -6.5420 10.4465 C 0 0 0 0 0 0 0 0 0 4.0956 -1.0812 1.8608 C 0 0 0 0 0 0 0 0 0 0.8668 -1.5408 5.2819 C 0 0 0 0 0 0 0 0 0 1.1665 -0.4903 7.4125 C 0 0 0 0 0 0 0 0 0 10.3686 -8.9936 9.3363 C 0 0 0 0 0 0 0 0 0 10.3977 -7.4921 11.2011 C 0 0 0 0 0 0 0 0 0 0.6972 -0.4492 6.1129 C 0 0 0 0 0 0 0 0 0 10.7122 -8.7188 10.6468 C 0 0 0 0 0 0 0 0 0 4.4062 1.3089 2.2190 C 0 0 0 0 0 0 0 0 0 3.5798 0.4022 -0.0022 C 0 0 0 0 0 0 0 0 0 6.5594 -10.7628 8.9539 C 0 0 0 0 0 0 0 0 0 5.8770 1.5921 2.0531 C 0 0 0 0 0 0 0 0 0 6.0896 -11.9453 8.1465 C 0 0 0 0 0 0 0 0 0 8.0583 1.1745 2.6265 C 0 0 0 0 0 0 0 0 0 6.3095 2.5288 1.1709 C 0 0 0 0 0 0 0 0 0 9.2191 0.5322 3.3413 C 0 0 0 0 0 0 0 0 0 10.1378 -0.1411 2.3197 C 0 0 0 0 0 0 0 0 0 10.0027 1.6017 4.1049 C 0 0 0 0 0 0 0 0 0 6.7941 -12.7805 7.3411 C 0 0 0 0 0 0 0 0 0 4.8586 -13.9275 6.8948 C 0 0 0 0 0 0 0 0 0 4.5631 -2.9008 7.7185 H 0 0 0 0 0 0 0 0 0 4.6676 -5.0767 8.9701 H 0 0 0 0 0 0 0 0 0 4.6008 -5.9363 7.4129 H 0 0 0 0 0 0 0 0 0 6.7225 -3.8766 8.1645 H 0 0 0 0 0 0 0 0 0 6.8982 -5.9334 9.5383 H 0 0 0 0 0 0 0 0 0 2.2909 -4.8228 7.0463 H 0 0 0 0 0 0 0 0 0 2.5174 -4.0403 8.6289 H 0 0 0 0 0 0 0 0 0 8.9329 -5.9015 7.2650 H 0 0 0 0 0 0 0 0 0 8.9508 -4.7868 8.6526 H 0 0 0 0 0 0 0 0 0 4.6359 -4.6420 5.3753 H 0 0 0 0 0 0 0 0 0 3.8528 -3.3033 3.1714 H 0 0 0 0 0 0 0 0 0 6.1037 -4.1681 3.7495 H 0 0 0 0 0 0 0 0 0 6.4260 -7.3056 7.0042 H 0 0 0 0 0 0 0 0 0 6.4792 -5.7410 6.0260 H 0 0 0 0 0 0 0 0 0 4.5667 -0.5298 3.7420 H 0 0 0 0 0 0 0 0 0 7.2459 -3.4992 1.6527 H 0 0 0 0 0 0 0 0 0 5.5134 -3.7942 1.3703 H 0 0 0 0 0 0 0 0 0 6.1259 -2.1266 1.4804 H 0 0 0 0 0 0 0 0 0 6.8341 -2.2445 5.1332 H 0 0 0 0 0 0 0 0 0 8.0171 -2.5942 3.8501 H 0 0 0 0 0 0 0 0 0 6.8971 -1.2216 3.6778 H 0 0 0 0 0 0 0 0 0 1.6425 -3.5246 5.0998 H 0 0 0 0 0 0 0 0 0 2.1758 -1.6536 8.8952 H 0 0 0 0 0 0 0 0 0 9.4378 -8.2582 7.5578 H 0 0 0 0 0 0 0 0 0 9.4901 -5.5834 10.8793 H 0 0 0 0 0 0 0 0 0 0.4971 -1.5099 4.2676 H 0 0 0 0 0 0 0 0 0 1.0300 0.3608 8.0631 H 0 0 0 0 0 0 0 0 0 10.6173 -9.9507 8.9022 H 0 0 0 0 0 0 0 0 0 10.6700 -7.2757 12.2236 H 0 0 0 0 0 0 0 0 0 0.1950 0.4345 5.7479 H 0 0 0 0 0 0 0 0 0 11.2293 -9.4612 11.2365 H 0 0 0 0 0 0 0 0 0 3.8316 2.1874 1.9252 H 0 0 0 0 0 0 0 0 0 4.1975 1.0703 3.2618 H 0 0 0 0 0 0 0 0 0 3.2598 -0.5426 -0.4417 H 0 0 0 0 0 0 0 0 0 2.7451 1.1031 -0.0000 H 0 0 0 0 0 0 0 0 0 4.4003 0.8161 -0.5884 H 0 0 0 0 0 0 0 0 0 7.5944 -10.9188 9.2583 H 0 0 0 0 0 0 0 0 0 5.9326 -10.6552 9.8392 H 0 0 0 0 0 0 0 0 0 8.8461 -0.2147 4.0421 H 0 0 0 0 0 0 0 0 0 5.7431 3.1651 0.5071 H 0 0 0 0 0 0 0 0 0 10.5109 0.6058 1.6188 H 0 0 0 0 0 0 0 0 0 10.9774 -0.6056 2.8367 H 0 0 0 0 0 0 0 0 0 9.5796 -0.9030 1.7756 H 0 0 0 0 0 0 0 0 0 9.3482 2.0813 4.8327 H 0 0 0 0 0 0 0 0 0 10.8423 1.1371 4.6219 H 0 0 0 0 0 0 0 0 0 10.3758 2.3485 3.4041 H 0 0 0 0 0 0 0 0 0 7.8568 -12.6482 7.2012 H 0 0 0 0 0 0 0 0 0 4.2151 -14.6785 6.4609 H 0 0 0 0 0 0 0 0 0 1 44 1 0 2 0 0 1 45 1 0 2 0 0 2 43 1 0 2 0 0 2 50 1 0 2 0 0 16 3 1 0 2 0 0 3 64 1 0 2 0 0 4 22 2 0 2 0 0 5 29 1 0 2 0 0 5 41 1 0 2 0 0 6 29 2 0 2 0 0 7 32 2 0 2 0 0 14 8 1 0 2 0 0 8 22 1 0 2 0 0 8 60 1 0 2 0 0 17 9 1 0 2 0 0 9 29 1 0 2 0 0 9 63 1 0 2 0 0 20 10 1 0 2 0 0 10 32 1 0 2 0 0 10 65 1 0 2 0 0 11 32 1 0 2 0 0 11 39 1 0 2 0 0 11 40 1 0 2 0 0 12 42 1 0 2 0 0 12 44 2 0 2 0 0 13 49 1 0 2 0 0 13 50 2 0 2 0 0 14 15 1 0 2 0 0 14 18 1 0 2 0 0 14 51 1 0 2 0 0 15 16 1 0 2 0 0 15 52 1 0 2 0 0 15 53 1 0 2 0 0 16 17 1 0 2 0 0 16 54 1 0 2 0 0 17 19 1 0 2 0 0 17 55 1 0 2 0 0 18 23 1 0 2 0 0 18 56 1 0 2 0 0 18 57 1 0 2 0 0 19 24 1 0 2 0 0 19 58 1 0 2 0 0 19 59 1 0 2 0 0 20 21 1 0 2 0 0 20 22 1 0 2 0 0 20 61 1 0 2 0 0 21 25 1 0 2 0 0 21 26 1 0 2 0 0 21 62 1 0 2 0 0 23 27 2 0 2 0 0 23 28 1 0 2 0 0 24 30 2 0 2 0 0 24 31 1 0 2 0 0 25 66 1 0 2 0 0 25 67 1 0 2 0 0 25 68 1 0 2 0 0 26 69 1 0 2 0 0 26 70 1 0 2 0 0 26 71 1 0 2 0 0 27 33 1 0 2 0 0 27 72 1 0 2 0 0 28 34 2 0 2 0 0 28 73 1 0 2 0 0 30 35 1 0 2 0 0 30 74 1 0 2 0 0 31 36 2 0 2 0 0 31 75 1 0 2 0 0 33 37 2 0 2 0 0 33 76 1 0 2 0 0 34 37 1 0 2 0 0 34 77 1 0 2 0 0 35 38 2 0 2 0 0 35 78 1 0 2 0 0 36 38 1 0 2 0 0 36 79 1 0 2 0 0 37 80 1 0 2 0 0 38 81 1 0 2 0 0 39 42 1 0 2 0 0 39 82 1 0 2 0 0 39 83 1 0 2 0 0 40 84 1 0 2 0 0 40 85 1 0 2 0 0 40 86 1 0 2 0 0 41 43 1 0 2 0 0 41 87 1 0 2 0 0 41 88 1 0 2 0 0 42 45 2 0 2 0 0 43 49 2 0 2 0 0 44 46 1 0 2 0 0 45 90 1 0 2 0 0 46 47 1 0 2 0 0 46 48 1 0 2 0 0 46 89 1 0 2 0 0 47 91 1 0 2 0 0 47 92 1 0 2 0 0 47 93 1 0 2 0 0 48 94 1 0 2 0 0 48 95 1 0 2 0 0 48 96 1 0 2 0 0 49 97 1 0 2 0 0 50 98 1 0 2 0 0 M END > RITONAVIR > 774 $$$$ edesign 70 73 0 0 0 0 0 0 0 0 0 -1.9964 2.9060 1.2505 O 0 0 0 0 0 0 0 0 0 -0.6297 3.7104 4.3963 O 0 0 0 0 0 0 0 0 0 -0.0294 0.5633 -0.2004 N 0 0 0 0 0 0 0 0 0 -3.9524 -0.9048 -4.3900 N 0 0 0 0 0 0 0 0 0 -0.1086 2.8556 2.4140 N 0 0 0 0 0 0 0 0 0 0.7766 1.9917 4.3938 N 0 0 0 0 0 0 0 0 0 1.2683 7.0112 0.2261 N 0 0 0 0 0 0 0 0 0 -2.4779 0.6752 -0.3063 C 0 0 0 0 0 0 0 0 0 -1.2151 0.0475 -0.8966 C 0 0 0 0 0 0 0 0 0 -2.5777 0.3165 1.1808 C 0 0 0 0 0 0 0 0 0 -1.2906 0.7470 1.8895 C 0 0 0 0 0 0 0 0 0 -1.0450 0.2999 -2.4025 C 0 0 0 0 0 0 0 0 0 -0.0950 0.0981 1.1882 C 0 0 0 0 0 0 0 0 0 -3.7062 0.1879 -1.0143 C 0 0 0 0 0 0 0 0 0 -3.5494 -0.1945 -2.3481 C 0 0 0 0 0 0 0 0 0 -2.2955 -0.1683 -3.1009 C 0 0 0 0 0 0 0 0 0 1.1361 -0.0908 -0.8101 C 0 0 0 0 0 0 0 0 0 -1.1584 2.2469 1.8277 C 0 0 0 0 0 0 0 0 0 -4.5596 -0.6669 -3.1941 C 0 0 0 0 0 0 0 0 0 -4.9675 0.0701 -0.5212 C 0 0 0 0 0 0 0 0 0 -2.6012 -0.6015 -4.3143 C 0 0 0 0 0 0 0 0 0 -5.8419 -0.7753 -2.6588 C 0 0 0 0 0 0 0 0 0 -5.9999 -0.4006 -1.3313 C 0 0 0 0 0 0 0 0 0 2.3977 0.4468 -0.1854 C 0 0 0 0 0 0 0 0 0 0.9251 3.4878 1.5907 C 0 0 0 0 0 0 0 0 0 -0.0097 2.8826 3.7579 C 0 0 0 0 0 0 0 0 0 0.5495 4.9485 1.3332 C 0 0 0 0 0 0 0 0 0 3.2651 -0.3756 0.3507 C 0 0 0 0 0 0 0 0 0 1.6290 5.6088 0.4733 C 0 0 0 0 0 0 0 0 0 0.6517 1.8068 5.8417 C 0 0 0 0 0 0 0 0 0 2.4423 7.6473 -0.3865 C 0 0 0 0 0 0 0 0 0 0.2123 7.0017 -0.7951 C 0 0 0 0 0 0 0 0 0 1.6511 0.7465 6.3086 C 0 0 0 0 0 0 0 0 0 -2.4234 1.7588 -0.4115 H 0 0 0 0 0 0 0 0 0 -1.2618 -1.0303 -0.7407 H 0 0 0 0 0 0 0 0 0 -3.4282 0.8343 1.6241 H 0 0 0 0 0 0 0 0 0 -2.7096 -0.7602 1.2877 H 0 0 0 0 0 0 0 0 0 -1.3220 0.4247 2.9303 H 0 0 0 0 0 0 0 0 0 -0.8996 1.3650 -2.5829 H 0 0 0 0 0 0 0 0 0 -0.1852 -0.2576 -2.7743 H 0 0 0 0 0 0 0 0 0 -0.2097 -0.9857 1.2030 H 0 0 0 0 0 0 0 0 0 0.8233 0.3730 1.7071 H 0 0 0 0 0 0 0 0 0 1.0777 -1.1664 -0.6431 H 0 0 0 0 0 0 0 0 0 1.1466 0.1105 -1.8813 H 0 0 0 0 0 0 0 0 0 -5.1710 0.3424 0.5039 H 0 0 0 0 0 0 0 0 0 -1.8989 -0.7041 -5.1283 H 0 0 0 0 0 0 0 0 0 -4.4015 -1.2388 -5.1822 H 0 0 0 0 0 0 0 0 0 -6.6729 -1.1331 -3.2486 H 0 0 0 0 0 0 0 0 0 -6.9862 -0.4789 -0.8982 H 0 0 0 0 0 0 0 0 0 2.5869 1.5101 -0.1797 H 0 0 0 0 0 0 0 0 0 1.8814 3.4451 2.1120 H 0 0 0 0 0 0 0 0 0 1.0056 2.9604 0.6402 H 0 0 0 0 0 0 0 0 0 -0.4068 4.9912 0.8119 H 0 0 0 0 0 0 0 0 0 0.4690 5.4759 2.2837 H 0 0 0 0 0 0 0 0 0 4.1693 0.0096 0.7984 H 0 0 0 0 0 0 0 0 0 3.0760 -1.4389 0.3450 H 0 0 0 0 0 0 0 0 0 1.7095 5.0813 -0.4772 H 0 0 0 0 0 0 0 0 0 2.5853 5.5660 0.9946 H 0 0 0 0 0 0 0 0 0 1.4253 1.4729 3.8928 H 0 0 0 0 0 0 0 0 0 0.8594 2.7496 6.3477 H 0 0 0 0 0 0 0 0 0 -0.3609 1.4817 6.0804 H 0 0 0 0 0 0 0 0 0 2.6853 7.1391 -1.3197 H 0 0 0 0 0 0 0 0 0 2.2228 8.6954 -0.5900 H 0 0 0 0 0 0 0 0 0 3.2897 7.5793 0.2956 H 0 0 0 0 0 0 0 0 0 -0.0907 8.0257 -1.0139 H 0 0 0 0 0 0 0 0 0 0.5897 6.5325 -1.7036 H 0 0 0 0 0 0 0 0 0 -0.6456 6.4401 -0.4254 H 0 0 0 0 0 0 0 0 0 1.4434 -0.1964 5.8026 H 0 0 0 0 0 0 0 0 0 2.6637 1.0715 6.0698 H 0 0 0 0 0 0 0 0 0 1.5581 0.6089 7.3858 H 0 0 0 0 0 0 0 0 0 1 18 2 0 2 0 0 2 26 2 0 2 0 0 3 9 1 0 2 0 0 3 13 1 0 2 0 0 3 17 1 0 2 0 0 4 19 1 0 2 0 0 4 21 1 0 2 0 0 4 47 1 0 2 0 0 5 18 1 0 2 0 0 5 25 1 0 2 0 0 5 26 1 0 2 0 0 6 26 1 0 2 0 0 6 30 1 0 2 0 0 6 59 1 0 2 0 0 7 29 1 0 2 0 0 7 31 1 0 2 0 0 7 32 1 0 2 0 0 8 9 1 0 2 0 0 8 10 1 0 2 0 0 8 14 1 0 2 0 0 8 34 1 0 2 0 0 9 12 1 0 2 0 0 9 35 1 0 2 0 0 10 11 1 0 2 0 0 10 36 1 0 2 0 0 10 37 1 0 2 0 0 11 13 1 0 2 0 0 11 18 1 0 2 0 0 11 38 1 0 2 0 0 12 16 1 0 2 0 0 12 39 1 0 2 0 0 12 40 1 0 2 0 0 13 41 1 0 2 0 0 13 42 1 0 2 0 0 14 15 2 0 2 0 0 14 20 1 0 2 0 0 15 16 1 0 2 0 0 15 19 1 0 2 0 0 16 21 2 0 2 0 0 17 24 1 0 2 0 0 17 43 1 0 2 0 0 17 44 1 0 2 0 0 19 22 2 0 2 0 0 20 23 2 0 2 0 0 20 45 1 0 2 0 0 21 46 1 0 2 0 0 22 23 1 0 2 0 0 22 48 1 0 2 0 0 23 49 1 0 2 0 0 24 28 2 0 2 0 0 24 50 1 0 2 0 0 25 27 1 0 2 0 0 25 51 1 0 2 0 0 25 52 1 0 2 0 0 27 29 1 0 2 0 0 27 53 1 0 2 0 0 27 54 1 0 2 0 0 28 55 1 0 2 0 0 28 56 1 0 2 0 0 29 57 1 0 2 0 0 29 58 1 0 2 0 0 30 33 1 0 2 0 0 30 60 1 0 2 0 0 30 61 1 0 2 0 0 31 62 1 0 2 0 0 31 63 1 0 2 0 0 31 64 1 0 2 0 0 32 65 1 0 2 0 0 32 66 1 0 2 0 0 32 67 1 0 2 0 0 33 68 1 0 2 0 0 33 69 1 0 2 0 0 33 70 1 0 2 0 0 M END > CABERGOLINE > 775 $$$$ edesign 61 63 0 0 0 0 0 0 0 0 0 -0.0518 0.7880 -0.5667 O 0 0 0 0 0 0 0 0 0 -3.3410 -3.5007 1.2002 O 0 0 0 0 0 0 0 0 0 -0.9172 -0.6548 -1.9995 O 0 0 0 0 0 0 0 0 0 -2.0299 -1.9909 0.2394 N 0 0 0 0 0 0 0 0 0 -4.0467 -4.2210 -7.6377 N 0 0 0 0 0 0 0 0 0 -3.7477 -3.4541 -5.6700 N 0 0 0 0 0 0 0 0 0 -4.5644 -3.0435 -7.5578 N 0 0 0 0 0 0 0 0 0 -4.3851 -2.5788 -6.3709 N 0 0 0 0 0 0 0 0 0 -0.6567 -1.4826 0.1911 C 0 0 0 0 0 0 0 0 0 0.3005 -2.6298 -0.1383 C 0 0 0 0 0 0 0 0 0 -2.9399 -1.7503 -0.8832 C 0 0 0 0 0 0 0 0 0 -2.4559 -2.6797 1.3166 C 0 0 0 0 0 0 0 0 0 0.1841 -3.7149 0.9340 C 0 0 0 0 0 0 0 0 0 -0.0613 -3.2202 -1.5026 C 0 0 0 0 0 0 0 0 0 -1.8325 -2.4299 2.6657 C 0 0 0 0 0 0 0 0 0 -0.5516 -0.4197 -0.8722 C 0 0 0 0 0 0 0 0 0 -2.7754 -2.8444 -1.9065 C 0 0 0 0 0 0 0 0 0 -2.3772 -3.4429 3.6746 C 0 0 0 0 0 0 0 0 0 -1.7443 -3.1892 5.0443 C 0 0 0 0 0 0 0 0 0 -3.1278 -4.1437 -1.5886 C 0 0 0 0 0 0 0 0 0 -2.2779 -2.5444 -3.1619 C 0 0 0 0 0 0 0 0 0 -2.4740 -4.8541 -3.7868 C 0 0 0 0 0 0 0 0 0 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35 1 0 2 0 0 11 36 1 0 2 0 0 12 15 1 0 2 0 0 13 37 1 0 2 0 0 13 38 1 0 2 0 0 13 39 1 0 2 0 0 14 40 1 0 2 0 0 14 41 1 0 2 0 0 14 42 1 0 2 0 0 15 18 1 0 2 0 0 15 43 1 0 2 0 0 15 44 1 0 2 0 0 17 20 2 0 2 0 0 17 21 1 0 2 0 0 18 19 1 0 2 0 0 18 45 1 0 2 0 0 18 46 1 0 2 0 0 19 25 1 0 2 0 0 19 47 1 0 2 0 0 19 48 1 0 2 0 0 20 23 1 0 2 0 0 20 49 1 0 2 0 0 21 24 2 0 2 0 0 21 50 1 0 2 0 0 22 23 2 0 2 0 0 22 24 1 0 2 0 0 22 26 1 0 2 0 0 23 51 1 0 2 0 0 24 52 1 0 2 0 0 25 53 1 0 2 0 0 25 54 1 0 2 0 0 25 55 1 0 2 0 0 26 27 1 0 2 0 0 26 28 2 0 2 0 0 27 29 2 0 2 0 0 27 31 1 0 2 0 0 28 30 1 0 2 0 0 28 57 1 0 2 0 0 29 32 1 0 2 0 0 29 58 1 0 2 0 0 30 32 2 0 2 0 0 30 59 1 0 2 0 0 32 60 1 0 2 0 0 M END > VALSARTAN > 776 $$$$ edesign 33 34 0 0 0 0 0 0 0 0999 V2000 -0.0218 1.7577 0.0117 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1104 -6.7762 0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1499 -4.5574 0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1463 -3.0746 0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2162 -4.1077 -0.0179 N 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 3.6591 4.9731 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9558 3.4540 0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9388 3.4636 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6229 -6.3318 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8749 -7.8887 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9392 -6.3536 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9567 -6.3444 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 17 2 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 5 12 2 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 6 30 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 19 1 0 0 0 0 11 14 2 0 0 0 0 11 21 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > ALBENDAZOLE > 777 $$$$ edesign 54 58 0 0 0 0 0 0 0 0 0 -0.0176 1.4492 0.0100 O 0 0 0 0 0 0 0 0 0 3.4420 2.1005 -0.8105 O 0 0 0 0 0 0 0 0 0 0.1319 -2.5915 -0.8826 O 0 0 0 0 0 0 0 0 0 1.5038 2.8477 0.8759 O 0 0 0 0 0 0 0 0 0 7.5948 -5.7382 -7.2539 O 0 0 0 0 0 0 0 0 0 1.9415 -2.3880 -2.1507 N 0 0 0 0 0 0 0 0 0 4.8895 -2.0627 -4.2336 N 0 0 0 0 0 0 0 0 0 4.4041 -6.8353 -6.9607 N 0 0 0 0 0 0 0 0 0 2.0976 1.7638 -1.1587 C 0 0 0 0 0 0 0 0 0 2.0138 0.2925 -1.4772 C 0 0 0 0 0 0 0 0 0 2.9296 -1.5965 -2.6640 C 0 0 0 0 0 0 0 0 0 2.1233 -3.7548 -2.6571 C 0 0 0 0 0 0 0 0 0 1.0437 -0.5082 -0.9624 C 0 0 0 0 0 0 0 0 0 3.3394 -3.7236 -3.5466 C 0 0 0 0 0 0 0 0 0 3.8166 -2.4013 -3.5362 C 0 0 0 0 0 0 0 0 0 2.9748 -0.2585 -2.3366 C 0 0 0 0 0 0 0 0 0 1.0125 -1.8713 -1.3241 C 0 0 0 0 0 0 0 0 0 1.6687 2.5762 -2.3823 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.1824 2.0778 0.0019 C 0 0 0 0 0 0 0 0 0 3.9726 -4.6791 -4.2772 C 0 0 0 0 0 0 0 0 0 5.1126 -4.3039 -5.0174 C 0 0 0 0 0 0 0 0 0 5.5517 -2.9556 -4.9696 C 0 0 0 0 0 0 0 0 0 5.8142 -5.2358 -5.7953 C 0 0 0 0 0 0 0 0 0 1.7529 4.0691 -2.0583 C 0 0 0 0 0 0 0 0 0 5.3569 -6.6705 -5.8549 C 0 0 0 0 0 0 0 0 0 6.6907 -2.5799 -5.7081 C 0 0 0 0 0 0 0 0 0 6.9150 -4.8355 -6.4997 C 0 0 0 0 0 0 0 0 0 7.3495 -3.5066 -6.4527 C 0 0 0 0 0 0 0 0 0 4.1866 -8.2794 -7.1190 C 0 0 0 0 0 0 0 0 0 3.1289 -6.2635 -6.5079 C 0 0 0 0 0 0 0 0 0 2.2851 -4.4424 -1.8269 H 0 0 0 0 0 0 0 0 0 1.2484 -4.0602 -3.2309 H 0 0 0 0 0 0 0 0 0 3.7544 0.3684 -2.7437 H 0 0 0 0 0 0 0 0 0 2.3287 2.3483 -3.2193 H 0 0 0 0 0 0 0 0 0 0.6432 2.3193 -2.6477 H 0 0 0 0 0 0 0 0 0 0.2320 -0.3672 1.0037 H 0 0 0 0 0 0 0 0 0 -0.9775 -0.3765 -0.2978 H 0 0 0 0 0 0 0 0 0 3.6128 -5.6974 -4.2901 H 0 0 0 0 0 0 0 0 0 2.7784 4.3261 -1.7928 H 0 0 0 0 0 0 0 0 0 1.4473 4.6479 -2.9299 H 0 0 0 0 0 0 0 0 0 1.0929 4.2971 -1.2213 H 0 0 0 0 0 0 0 0 0 3.4513 3.0475 -0.6148 H 0 0 0 0 0 0 0 0 0 4.8727 -6.9368 -4.9153 H 0 0 0 0 0 0 0 0 0 6.2174 -7.3197 -6.0169 H 0 0 0 0 0 0 0 0 0 7.0395 -1.5581 -5.6830 H 0 0 0 0 0 0 0 0 0 8.2219 -3.2124 -7.0173 H 0 0 0 0 0 0 0 0 0 3.7816 -8.6894 -6.1938 H 0 0 0 0 0 0 0 0 0 3.4826 -8.4539 -7.9326 H 0 0 0 0 0 0 0 0 0 5.1344 -8.7666 -7.3480 H 0 0 0 0 0 0 0 0 0 2.3852 -6.3624 -7.2986 H 0 0 0 0 0 0 0 0 0 2.7875 -6.7949 -5.6195 H 0 0 0 0 0 0 0 0 0 3.2678 -5.2090 -6.2696 H 0 0 0 0 0 0 0 0 0 7.1968 -5.7224 -8.1350 H 0 0 0 0 0 0 0 0 0 1 19 1 0 2 0 0 1 20 1 0 2 0 0 9 2 1 0 2 0 0 2 43 1 0 2 0 0 3 17 2 0 2 0 0 4 20 2 0 2 0 0 5 28 1 0 2 0 0 5 54 1 0 2 0 0 6 11 1 0 2 0 0 6 12 1 0 2 0 0 6 17 1 0 2 0 0 7 15 2 0 2 0 0 7 23 1 0 2 0 0 8 26 1 0 2 0 0 8 30 1 0 2 0 0 8 31 1 0 2 0 0 9 10 1 0 2 0 0 9 18 1 0 2 0 0 9 20 1 0 2 0 0 10 13 2 0 2 0 0 10 16 1 0 2 0 0 11 15 1 0 2 0 0 11 16 2 0 2 0 0 12 14 1 0 2 0 0 12 32 1 0 2 0 0 12 33 1 0 2 0 0 13 17 1 0 2 0 0 13 19 1 0 2 0 0 14 15 1 0 2 0 0 14 21 2 0 2 0 0 16 34 1 0 2 0 0 18 25 1 0 2 0 0 18 35 1 0 2 0 0 18 36 1 0 2 0 0 19 37 1 0 2 0 0 19 38 1 0 2 0 0 21 22 1 0 2 0 0 21 39 1 0 2 0 0 22 23 2 0 2 0 0 22 24 1 0 2 0 0 23 27 1 0 2 0 0 24 26 1 0 2 0 0 24 28 2 0 2 0 0 25 40 1 0 2 0 0 25 41 1 0 2 0 0 25 42 1 0 2 0 0 26 44 1 0 2 0 0 26 45 1 0 2 0 0 27 29 2 0 2 0 0 27 46 1 0 2 0 0 28 29 1 0 2 0 0 29 47 1 0 2 0 0 30 48 1 0 2 0 0 30 49 1 0 2 0 0 30 50 1 0 2 0 0 31 51 1 0 2 0 0 31 52 1 0 2 0 0 31 53 1 0 2 0 0 M END > TOPOTECAN > 778 $$$$ edesign 50 53 0 0 0 0 0 0 0 0 0 -4.6712 -4.3936 -0.2669 F 0 0 0 0 0 0 0 0 0 -7.3861 -0.5023 -0.0948 F 0 0 0 0 0 0 0 0 0 -2.6008 1.1477 0.3449 O 0 0 0 0 0 0 0 0 0 -0.0132 1.2989 0.5319 O 0 0 0 0 0 0 0 0 0 1.0581 -0.6447 0.4339 O 0 0 0 0 0 0 0 0 0 -2.3886 -2.8618 0.0090 N 0 0 0 0 0 0 0 0 0 -7.1729 -3.2427 -0.3212 N 0 0 0 0 0 0 0 0 0 -10.0686 -3.2073 -0.4964 N 0 0 0 0 0 0 0 0 0 -5.1596 1.1065 0.1835 N 0 0 0 0 0 0 0 0 0 -2.2965 -4.3189 -0.1118 C 0 0 0 0 0 0 0 0 0 -1.6523 -4.8834 -1.3796 C 0 0 0 0 0 0 0 0 0 -0.9026 -4.9464 -0.0474 C 0 0 0 0 0 0 0 0 0 -3.6376 -2.2731 -0.0176 C 0 0 0 0 0 0 0 0 0 -9.3575 -3.6989 0.6902 C 0 0 0 0 0 0 0 0 0 -9.2131 -3.4930 -1.6547 C 0 0 0 0 0 0 0 0 0 -8.0284 -2.9571 0.8371 C 0 0 0 0 0 0 0 0 0 -7.8841 -2.7512 -1.5078 C 0 0 0 0 0 0 0 0 0 -6.0321 -2.4523 -0.1816 C 0 0 0 0 0 0 0 0 0 -1.2582 -2.1562 0.1461 C 0 0 0 0 0 0 0 0 0 -3.7650 -0.8752 0.0963 C 0 0 0 0 0 0 0 0 0 -4.7793 -3.0515 -0.1562 C 0 0 0 0 0 0 0 0 0 -5.0339 -0.2766 0.0703 C 0 0 0 0 0 0 0 0 0 -1.2603 -0.7820 0.2662 C 0 0 0 0 0 0 0 0 0 -6.1605 -1.0701 -0.0682 C 0 0 0 0 0 0 0 0 0 -2.5477 -0.0660 0.2428 C 0 0 0 0 0 0 0 0 0 -10.2152 -3.4582 1.9341 C 0 0 0 0 0 0 0 0 0 -9.9157 -3.0308 -2.9329 C 0 0 0 0 0 0 0 0 0 0.0012 -0.0442 0.4154 C 0 0 0 0 0 0 0 0 0 -3.1221 -4.8801 0.3259 H 0 0 0 0 0 0 0 0 0 -2.0539 -5.8161 -1.7757 H 0 0 0 0 0 0 0 0 0 -1.2971 -4.1706 -2.1238 H 0 0 0 0 0 0 0 0 0 -0.0540 -4.2751 0.0848 H 0 0 0 0 0 0 0 0 0 -0.8109 -5.9206 0.4329 H 0 0 0 0 0 0 0 0 0 -9.1670 -4.7667 0.5826 H 0 0 0 0 0 0 0 0 0 -9.0258 -4.5652 -1.7118 H 0 0 0 0 0 0 0 0 0 -7.5279 -3.2863 1.7477 H 0 0 0 0 0 0 0 0 0 -8.2158 -1.8848 0.8942 H 0 0 0 0 0 0 0 0 0 -8.0746 -1.6834 -1.4002 H 0 0 0 0 0 0 0 0 0 -7.2730 -2.9227 -2.3940 H 0 0 0 0 0 0 0 0 0 -0.3142 -2.6806 0.1636 H 0 0 0 0 0 0 0 0 0 -10.8938 -3.7791 -0.5973 H 0 0 0 0 0 0 0 0 0 -11.1614 -3.9894 1.8313 H 0 0 0 0 0 0 0 0 0 -9.6876 -3.8229 2.8154 H 0 0 0 0 0 0 0 0 0 -10.4076 -2.3907 2.0417 H 0 0 0 0 0 0 0 0 0 -10.1050 -1.9589 -2.8762 H 0 0 0 0 0 0 0 0 0 -9.2809 -3.2427 -3.7933 H 0 0 0 0 0 0 0 0 0 -10.8617 -3.5617 -3.0398 H 0 0 0 0 0 0 0 0 0 -4.3921 1.6779 0.0241 H 0 0 0 0 0 0 0 0 0 -6.0145 1.4979 0.4217 H 0 0 0 0 0 0 0 0 0 0.8172 1.7846 0.6301 H 0 0 0 0 0 0 0 0 0 1 21 1 0 2 0 0 2 24 1 0 2 0 0 3 25 2 0 2 0 0 4 28 1 0 2 0 0 4 50 1 0 2 0 0 5 28 2 0 2 0 0 6 10 1 0 2 0 0 6 13 1 0 2 0 0 6 19 1 0 2 0 0 7 16 1 0 2 0 0 7 17 1 0 2 0 0 7 18 1 0 2 0 0 8 14 1 0 2 0 0 8 15 1 0 2 0 0 8 41 1 0 2 0 0 9 22 1 0 2 0 0 9 48 1 0 2 0 0 9 49 1 0 2 0 0 10 11 1 0 2 0 0 10 12 1 0 2 0 0 10 29 1 0 2 0 0 11 12 1 0 2 0 0 11 30 1 0 2 0 0 11 31 1 0 2 0 0 12 32 1 0 2 0 0 12 33 1 0 2 0 0 13 20 1 0 2 0 0 13 21 2 0 2 0 0 14 16 1 0 2 0 0 14 26 1 0 2 0 0 14 34 1 0 2 0 0 15 17 1 0 2 0 0 15 27 1 0 2 0 0 15 35 1 0 2 0 0 16 36 1 0 2 0 0 16 37 1 0 2 0 0 17 38 1 0 2 0 0 17 39 1 0 2 0 0 18 21 1 0 2 0 0 18 24 2 0 2 0 0 19 23 2 0 2 0 0 19 40 1 0 2 0 0 20 22 2 0 2 0 0 20 25 1 0 2 0 0 22 24 1 0 2 0 0 23 25 1 0 2 0 0 23 28 1 0 2 0 0 26 42 1 0 2 0 0 26 43 1 0 2 0 0 26 44 1 0 2 0 0 27 45 1 0 2 0 0 27 46 1 0 2 0 0 27 47 1 0 2 0 0 M END > SPARFLOXACIN > DISCONTINUED > 779 $$$$ edesign 31 31 0 0 0 0 0 0 0 0 0 -0.1411 1.3871 0.3249 O 0 0 0 0 0 0 0 0 0 2.2410 -0.1579 0.7743 O 0 0 0 0 0 0 0 0 0 1.7640 -2.7955 1.8131 O 0 0 0 0 0 0 0 0 0 -3.7857 -0.3904 -0.2731 O 0 0 0 0 0 0 0 0 0 -2.0459 -4.8259 0.9312 O 0 0 0 0 0 0 0 0 0 -1.3949 -2.0827 0.0193 N 0 0 0 0 0 0 0 0 0 -1.4516 -0.6441 0.2998 C 0 0 0 0 0 0 0 0 0 -0.0726 -0.0191 0.0797 C 0 0 0 0 0 0 0 0 0 0.9302 -0.6586 1.0450 C 0 0 0 0 0 0 0 0 0 0.9106 -2.1776 0.8477 C 0 0 0 0 0 0 0 0 0 -0.5198 -2.6899 1.0277 C 0 0 0 0 0 0 0 0 0 -2.4651 0.0172 -0.6364 C 0 0 0 0 0 0 0 0 0 -2.7442 -2.6126 0.2572 C 0 0 0 0 0 0 0 0 0 -2.7700 -4.1071 -0.0694 C 0 0 0 0 0 0 0 0 0 -1.7593 -0.4882 1.3338 H 0 0 0 0 0 0 0 0 0 0.2469 -0.1945 -0.9476 H 0 0 0 0 0 0 0 0 0 0.6527 -0.4187 2.0714 H 0 0 0 0 0 0 0 0 0 1.2612 -2.4191 -0.1557 H 0 0 0 0 0 0 0 0 0 -0.8766 -2.4262 2.0233 H 0 0 0 0 0 0 0 0 0 -0.5335 -3.7738 0.9141 H 0 0 0 0 0 0 0 0 0 -2.2615 -0.2846 -1.6638 H 0 0 0 0 0 0 0 0 0 -2.3835 1.1009 -0.5531 H 0 0 0 0 0 0 0 0 0 -3.0136 -2.4645 1.3029 H 0 0 0 0 0 0 0 0 0 -3.4575 -2.0892 -0.3795 H 0 0 0 0 0 0 0 0 0 0.7465 1.7404 0.1752 H 0 0 0 0 0 0 0 0 0 2.8388 -0.5854 1.4028 H 0 0 0 0 0 0 0 0 0 -2.3084 -4.2744 -1.0425 H 0 0 0 0 0 0 0 0 0 -3.8023 -4.4563 -0.0921 H 0 0 0 0 0 0 0 0 0 1.7224 -3.7483 1.6538 H 0 0 0 0 0 0 0 0 0 -4.3920 0.0476 -0.8860 H 0 0 0 0 0 0 0 0 0 -2.0867 -5.7610 0.6881 H 0 0 0 0 0 0 0 0 0 8 1 1 0 2 0 0 1 25 1 0 2 0 0 9 2 1 0 2 0 0 2 26 1 0 2 0 0 10 3 1 0 2 0 0 3 29 1 0 2 0 0 4 12 1 0 2 0 0 4 30 1 0 2 0 0 5 14 1 0 2 0 0 5 31 1 0 2 0 0 6 7 1 0 2 0 0 6 11 1 0 2 0 0 6 13 1 0 2 0 0 7 8 1 0 2 0 0 7 12 1 0 2 0 0 7 15 1 0 2 0 0 8 9 1 0 2 0 0 8 16 1 0 2 0 0 9 10 1 0 2 0 0 9 17 1 0 2 0 0 10 11 1 0 2 0 0 10 18 1 0 2 0 0 11 19 1 0 2 0 0 11 20 1 0 2 0 0 12 21 1 0 2 0 0 12 22 1 0 2 0 0 13 14 1 0 2 0 0 13 23 1 0 2 0 0 13 24 1 0 2 0 0 14 27 1 0 2 0 0 14 28 1 0 2 0 0 M END > MIGLITOL > 780 $$$$ edesign 67 71 0 0 0 0 0 0 0 0 0 0.1001 1.1510 0.7352 O 0 0 0 0 0 0 0 0 0 -6.3764 -5.7603 -3.6089 O 0 0 0 0 0 0 0 0 0 -6.1765 3.6805 0.1822 N 0 0 0 0 0 0 0 0 0 -1.4677 -0.5401 -0.0175 C 0 0 0 0 0 0 0 0 0 -1.6798 -1.9995 0.4648 C 0 0 0 0 0 0 0 0 0 -3.1783 -2.2688 0.4470 C 0 0 0 0 0 0 0 0 0 -0.0324 -0.2327 0.4034 C 0 0 0 0 0 0 0 0 0 -1.7334 -0.5185 -1.5126 C 0 0 0 0 0 0 0 0 0 -1.0507 -1.9621 1.8641 C 0 0 0 0 0 0 0 0 0 0.2290 -1.1102 1.6515 C 0 0 0 0 0 0 0 0 0 -3.2340 -0.7819 -1.7113 C 0 0 0 0 0 0 0 0 0 -3.6696 -2.0224 -0.9571 C 0 0 0 0 0 0 0 0 0 -3.4466 -3.6814 0.9383 C 0 0 0 0 0 0 0 0 0 -2.4359 0.3956 0.7091 C 0 0 0 0 0 0 0 0 0 -4.5142 -2.8500 -1.5702 C 0 0 0 0 0 0 0 0 0 -4.8675 -4.1331 0.6031 C 0 0 0 0 0 0 0 0 0 -4.0160 0.4040 -1.2082 C 0 0 0 0 0 0 0 0 0 -5.0426 -4.0328 -0.8917 C 0 0 0 0 0 0 0 0 0 0.9024 -0.5886 -0.6765 C 0 0 0 0 0 0 0 0 0 -4.9746 -2.5692 -2.9825 C 0 0 0 0 0 0 0 0 0 -5.6471 -5.0112 -1.6011 C 0 0 0 0 0 0 0 0 0 -4.9687 -3.8830 -3.7698 C 0 0 0 0 0 0 0 0 0 -3.6073 1.6858 -1.5279 C 0 0 0 0 0 0 0 0 0 -5.1440 0.2077 -0.4326 C 0 0 0 0 0 0 0 0 0 -5.7102 -4.9447 -3.0035 C 0 0 0 0 0 0 0 0 0 1.6480 -0.8724 -1.5378 C 0 0 0 0 0 0 0 0 0 -4.3217 2.7748 -1.0685 C 0 0 0 0 0 0 0 0 0 -5.8630 1.2923 0.0301 C 0 0 0 0 0 0 0 0 0 -5.4520 2.5814 -0.2845 C 0 0 0 0 0 0 0 0 0 2.5829 -1.2283 -2.6177 C 0 0 0 0 0 0 0 0 0 -5.8268 5.0314 -0.2641 C 0 0 0 0 0 0 0 0 0 -7.2863 3.4825 1.1179 C 0 0 0 0 0 0 0 0 0 -1.1579 -2.6999 -0.1872 H 0 0 0 0 0 0 0 0 0 -3.6711 -1.5693 1.1223 H 0 0 0 0 0 0 0 0 0 -1.4703 0.4566 -1.9223 H 0 0 0 0 0 0 0 0 0 -1.1514 -1.2981 -2.0042 H 0 0 0 0 0 0 0 0 0 -1.7211 -1.4792 2.5751 H 0 0 0 0 0 0 0 0 0 -0.7931 -2.9673 2.1977 H 0 0 0 0 0 0 0 0 0 -3.4361 -0.9190 -2.7736 H 0 0 0 0 0 0 0 0 0 1.0867 -1.7603 1.4787 H 0 0 0 0 0 0 0 0 0 0.4069 -0.4788 2.5220 H 0 0 0 0 0 0 0 0 0 -2.7367 -4.3624 0.4688 H 0 0 0 0 0 0 0 0 0 -3.3083 -3.7147 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0 -0.2457 -0.7034 -1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1569 2.6191 1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2490 -2.0854 -1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0288 -4.2883 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5932 1.8831 3.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9291 2.6581 2.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1506 -3.8634 3.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3572 -3.6307 5.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4251 -4.7729 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3146 -0.4217 3.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3984 -1.5437 2.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 0.5389 4.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8433 1.4290 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1582 2.9658 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2525 -1.4089 5.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -2.5309 4.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4377 -2.6304 2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2211 0.4549 4.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4346 -0.1695 -2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4333 3.2288 0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4404 -2.6285 -2.0739 H 0 0 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0 0 0 0 0 0 0 0 0 0 0.7357 -4.7990 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4245 -4.6965 -2.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 -2.5791 -1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9491 4.5693 0.0537 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6218 5.5538 0.0251 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6627 -1.0468 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7035 -7.5297 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1238 -3.3393 -2.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 -3.4475 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1310 3.7663 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 5.7481 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 -7.3585 1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7720 -8.4057 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1376 -9.1062 0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3628 -8.0589 2.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4351 -8.9304 2.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1171 1.9659 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8866 0.8854 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9036 0.8758 0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4956 3.7308 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4296 -0.6971 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0 0 0 0 2.9720 -9.7911 0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1891 -7.9252 3.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 -9.4776 3.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 2 4 1 0 0 0 0 2 12 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 11 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 5 8 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 15 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 20 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 22 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 21 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 42 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 2 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 28 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > DONEPEZIL > 783 $$$$ edesign 48 51 0 0 0 0 0 0 0 0 0 -7.2770 -0.5463 0.7219 F 0 0 0 0 0 0 0 0 0 -2.6603 1.2007 -0.3786 O 0 0 0 0 0 0 0 0 0 -0.1477 1.4135 -1.0090 O 0 0 0 0 0 0 0 0 0 0.8975 -0.5089 -1.3910 O 0 0 0 0 0 0 0 0 0 -2.4440 -2.8112 -0.6725 N 0 0 0 0 0 0 0 0 0 -7.0788 -3.2914 0.5074 N 0 0 0 0 0 0 0 0 0 -8.1045 -5.4816 2.1098 N 0 0 0 0 0 0 0 0 0 -2.3501 -4.2690 -0.7829 C 0 0 0 0 0 0 0 0 0 -2.0677 -4.8559 -2.1674 C 0 0 0 0 0 0 0 0 0 -0.9768 -4.8669 -1.0947 C 0 0 0 0 0 0 0 0 0 -3.6555 -2.2518 -0.3240 C 0 0 0 0 0 0 0 0 0 -1.3484 -2.0780 -0.9097 C 0 0 0 0 0 0 0 0 0 -3.7852 -0.8556 -0.2074 C 0 0 0 0 0 0 0 0 0 -5.9716 -2.4815 0.2669 C 0 0 0 0 0 0 0 0 0 -7.4128 -3.1381 1.9288 C 0 0 0 0 0 0 0 0 0 -4.7614 -3.0583 -0.0836 C 0 0 0 0 0 0 0 0 0 -8.5478 -4.0945 2.2963 C 0 0 0 0 0 0 0 0 0 -6.6354 -4.6784 0.3210 C 0 0 0 0 0 0 0 0 0 -7.7704 -5.6349 0.6885 C 0 0 0 0 0 0 0 0 0 -5.0118 -0.2884 0.1464 C 0 0 0 0 0 0 0 0 0 -1.3537 -0.7007 -0.8263 C 0 0 0 0 0 0 0 0 0 -2.6050 -0.0138 -0.4651 C 0 0 0 0 0 0 0 0 0 -6.0902 -1.0939 0.3801 C 0 0 0 0 0 0 0 0 0 -8.9426 -3.8783 3.7586 C 0 0 0 0 0 0 0 0 0 -5.1450 1.2076 0.2703 C 0 0 0 0 0 0 0 0 0 -0.1303 0.0682 -1.0936 C 0 0 0 0 0 0 0 0 0 -3.0069 -4.8339 -0.1213 H 0 0 0 0 0 0 0 0 0 -2.5383 -5.8070 -2.4164 H 0 0 0 0 0 0 0 0 0 -1.9517 -4.1573 -2.9960 H 0 0 0 0 0 0 0 0 0 -0.1430 -4.1756 -1.2176 H 0 0 0 0 0 0 0 0 0 -0.7296 -5.8253 -0.6380 H 0 0 0 0 0 0 0 0 0 -0.4304 -2.5815 -1.1747 H 0 0 0 0 0 0 0 0 0 -6.5356 -3.3663 2.5342 H 0 0 0 0 0 0 0 0 0 -7.7272 -2.1119 2.1189 H 0 0 0 0 0 0 0 0 0 -9.4082 -3.8995 1.6561 H 0 0 0 0 0 0 0 0 0 -4.6777 -4.1316 -0.1695 H 0 0 0 0 0 0 0 0 0 -6.3542 -4.8325 -0.7208 H 0 0 0 0 0 0 0 0 0 -5.7750 -4.8734 0.9611 H 0 0 0 0 0 0 0 0 0 -7.4560 -6.6611 0.4984 H 0 0 0 0 0 0 0 0 0 -8.6476 -5.4067 0.0830 H 0 0 0 0 0 0 0 0 0 -7.2414 -5.5816 2.6229 H 0 0 0 0 0 0 0 0 0 -8.0833 -4.0746 4.3998 H 0 0 0 0 0 0 0 0 0 -9.2719 -2.8486 3.8976 H 0 0 0 0 0 0 0 0 0 -9.7539 -4.5576 4.0202 H 0 0 0 0 0 0 0 0 0 -5.3259 1.6390 -0.7141 H 0 0 0 0 0 0 0 0 0 -5.9798 1.4446 0.9299 H 0 0 0 0 0 0 0 0 0 -4.2256 1.6211 0.6849 H 0 0 0 0 0 0 0 0 0 0.6574 1.9195 -1.1849 H 0 0 0 0 0 0 0 0 0 1 23 1 0 2 0 0 2 22 2 0 2 0 0 3 26 1 0 2 0 0 3 48 1 0 2 0 0 4 26 2 0 2 0 0 5 8 1 0 2 0 0 5 11 1 0 2 0 0 5 12 1 0 2 0 0 6 14 1 0 2 0 0 6 15 1 0 2 0 0 6 18 1 0 2 0 0 7 17 1 0 2 0 0 7 19 1 0 2 0 0 7 41 1 0 2 0 0 8 9 1 0 2 0 0 8 10 1 0 2 0 0 8 27 1 0 2 0 0 9 10 1 0 2 0 0 9 28 1 0 2 0 0 9 29 1 0 2 0 0 10 30 1 0 2 0 0 10 31 1 0 2 0 0 11 13 1 0 2 0 0 11 16 2 0 2 0 0 12 21 2 0 2 0 0 12 32 1 0 2 0 0 13 20 2 0 2 0 0 13 22 1 0 2 0 0 14 16 1 0 2 0 0 14 23 2 0 2 0 0 15 17 1 0 2 0 0 15 33 1 0 2 0 0 15 34 1 0 2 0 0 16 36 1 0 2 0 0 17 24 1 0 2 0 0 17 35 1 0 2 0 0 18 19 1 0 2 0 0 18 37 1 0 2 0 0 18 38 1 0 2 0 0 19 39 1 0 2 0 0 19 40 1 0 2 0 0 20 23 1 0 2 0 0 20 25 1 0 2 0 0 21 22 1 0 2 0 0 21 26 1 0 2 0 0 24 42 1 0 2 0 0 24 43 1 0 2 0 0 24 44 1 0 2 0 0 25 45 1 0 2 0 0 25 46 1 0 2 0 0 25 47 1 0 2 0 0 M END > GREPAFLOXACIN > DISCONTINUED > 784 $$$$ edesign 12 12 0 0 0 0 0 0 0 0999 V2000 -0.0169 1.3966 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0651 0.7410 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2612 1.8294 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5720 0.7518 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -0.3959 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5846 2.8598 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9454 0.7491 0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9366 -0.1329 -0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9239 1.6470 -0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5925 -1.4202 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.9566 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 2 6 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > FOMEPIZOLE > 785 $$$$ edesign 31 32 0 0 0 0 0 0 0 0 0 -0.1086 -4.0523 2.4471 O 0 0 0 0 0 0 0 0 0 -0.7445 1.1469 -0.1997 O 0 0 0 0 0 0 0 0 0 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H 0 0 0 0 0 0 0 0 0 1.5567 -0.1141 7.8163 H 0 0 0 0 0 0 0 0 0 0.2863 1.0193 7.2970 H 0 0 0 0 0 0 0 0 0 -0.1507 -0.4657 8.1757 H 0 0 0 0 0 0 0 0 0 -0.0175 1.7410 0.0319 H 0 0 0 0 0 0 0 0 0 -0.4064 -0.2418 -2.8854 H 0 0 0 0 0 0 0 0 0 1 9 2 0 2 0 0 2 13 1 0 2 0 0 2 30 1 0 2 0 0 3 17 1 0 2 0 0 3 31 1 0 2 0 0 4 6 1 0 2 0 0 5 6 2 0 2 0 0 6 12 1 0 2 0 0 7 9 1 0 2 0 0 7 10 2 0 2 0 0 7 11 1 0 2 0 0 8 9 1 0 2 0 0 8 15 2 0 2 0 0 8 16 1 0 2 0 0 10 12 1 0 2 0 0 10 21 1 0 2 0 0 11 13 2 0 2 0 0 11 22 1 0 2 0 0 12 17 2 0 2 0 0 13 17 1 0 2 0 0 14 18 2 0 2 0 0 14 19 1 0 2 0 0 14 20 1 0 2 0 0 15 18 1 0 2 0 0 15 23 1 0 2 0 0 16 19 2 0 2 0 0 16 24 1 0 2 0 0 18 25 1 0 2 0 0 19 26 1 0 2 0 0 20 27 1 0 2 0 0 20 28 1 0 2 0 0 20 29 1 0 2 0 0 M END > TOLCAPONE > 786 $$$$ edesign 74 77 0 0 0 0 0 0 0 0999 0.2571 1.4510 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -0.4856 -0.1687 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1129 0.0908 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 0.4576 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7023 1.6954 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8158 2.4558 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5749 -1.9217 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 0.1946 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6528 -7.2398 -5.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1641 -5.8182 -5.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3706 2.9999 0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2486 2.9166 -1.0269 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1951 -0.6337 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3685 2.9062 1.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0910 -7.7121 -6.2871 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7709 -2.2508 -1.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6502 -7.9544 -4.1353 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 -5.5366 -3.5643 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3467 -4.0606 -3.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6564 1.0054 -0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2348 -0.8624 0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4784 -0.2986 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0276 -3.7507 -1.9624 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0101 0.7553 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5907 -1.1030 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8057 -0.5389 0.3305 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5948 -6.3501 -3.2434 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 -4.4781 -1.5643 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3416 3.9692 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0271 3.2672 1.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3697 3.8787 1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8957 2.3567 2.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1225 -0.3256 0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8523 -0.1705 -1.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6477 4.4851 1.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9660 5.1832 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4157 2.7815 3.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8810 4.2943 2.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6195 5.4404 0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4041 3.7494 3.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4712 -2.1981 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 -2.4794 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9686 -5.1358 -5.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 -5.6730 -5.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0123 -1.7072 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4046 -8.6242 -6.3557 H 0 0 0 0 0 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52 1 0 0 0 0 21 25 1 0 0 0 0 21 53 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 22 24 1 0 0 0 0 23 28 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 29 36 2 0 0 0 0 29 59 1 0 0 0 0 30 35 1 0 0 0 0 30 60 1 0 0 0 0 31 38 1 0 0 0 0 31 61 1 0 0 0 0 32 37 2 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 39 2 0 0 0 0 35 69 1 0 0 0 0 36 39 1 0 0 0 0 36 70 1 0 0 0 0 37 40 1 0 0 0 0 37 71 1 0 0 0 0 38 40 2 0 0 0 0 38 72 1 0 0 0 0 39 73 1 0 0 0 0 40 74 1 0 0 0 0 M END > ATORVASTATIN > 787 $$$$ edesign 34 35 0 0 0 0 0 0 0 0999 V2000 0.1523 1.4198 -0.7461 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1891 -0.0002 -0.7840 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7488 1.0028 -2.7549 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9527 2.0445 -4.5445 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 2.0446 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7584 3.5387 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6999 1.7166 1.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3284 2.0743 -2.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6942 4.3348 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7945 1.0806 2.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8926 4.1137 -0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6215 2.0568 2.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7618 5.7053 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8085 0.7797 3.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9603 5.4843 -0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6355 1.7559 3.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8939 6.2798 -0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7279 1.1152 4.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8658 1.6682 -3.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5410 1.5767 -0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3909 3.1619 -2.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2355 1.6738 -2.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1903 3.8860 0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 0.8185 1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7259 3.4922 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2317 2.5580 1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0699 6.3272 0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6634 0.2821 3.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8465 5.9335 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2069 2.0220 4.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9466 7.3506 -0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7387 0.8798 5.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7214 1.7832 -5.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2464 2.5768 -4.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 3 19 2 0 0 0 0 4 19 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 9 23 1 0 0 0 0 10 14 1 0 0 0 0 10 24 1 0 0 0 0 11 15 2 0 0 0 0 11 25 1 0 0 0 0 12 16 2 0 0 0 0 12 26 1 0 0 0 0 13 17 2 0 0 0 0 13 27 1 0 0 0 0 14 18 2 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > MODAFINIL > 788 $$$$ edesign 106109 0 0 0 0 0 0 0 0 0 2.1022 2.7285 4.4794 S 0 0 0 0 0 0 0 0 0 1.0520 1.2251 3.5635 S 0 0 0 0 0 0 0 0 0 5.3718 -2.5694 2.3679 O 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 6.0285 -4.1822 0.7846 C 0 0 0 0 0 0 0 0 0 5.4083 0.0078 1.6603 C 0 0 0 0 0 0 0 0 0 5.3396 -4.1496 -0.5812 C 0 0 0 0 0 0 0 0 0 6.3519 -3.8159 -1.6465 C 0 0 0 0 0 0 0 0 0 3.8067 1.1518 3.0358 C 0 0 0 0 0 0 0 0 0 7.6108 -4.5197 -1.9034 C 0 0 0 0 0 0 0 0 0 4.1101 -5.5790 1.2008 C 0 0 0 0 0 0 0 0 0 6.2707 -2.8180 -2.5406 C 0 0 0 0 0 0 0 0 0 3.3030 -6.5199 2.0565 C 0 0 0 0 0 0 0 0 0 8.2145 -3.8538 -2.9859 C 0 0 0 0 0 0 0 0 0 3.7036 2.5502 3.6456 C 0 0 0 0 0 0 0 0 0 2.9657 1.0829 1.7872 C 0 0 0 0 0 0 0 0 0 8.2442 -5.6189 -1.3210 C 0 0 0 0 0 0 0 0 0 3.5810 -7.9631 1.6314 C 0 0 0 0 0 0 0 0 0 9.4416 -4.3020 -3.4629 C 0 0 0 0 0 0 0 0 0 9.4494 -6.0429 -1.8062 C 0 0 0 0 0 0 0 0 0 10.0498 -5.3885 -2.8727 C 0 0 0 0 0 0 0 0 0 -2.1431 -3.3337 4.6315 C 0 0 0 0 0 0 0 0 0 1.0642 -6.4815 2.9522 C 0 0 0 0 0 0 0 0 0 -3.5033 -3.7683 5.1811 C 0 0 0 0 0 0 0 0 0 5.0115 -8.3140 1.9500 C 0 0 0 0 0 0 0 0 0 -3.9175 -2.8308 6.3171 C 0 0 0 0 0 0 0 0 0 -0.4151 -6.2207 2.8483 C 0 0 0 0 0 0 0 0 0 -1.6842 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15 1 0 2 0 0 12 16 1 0 2 0 0 13 36 1 0 2 0 0 13 37 1 0 2 0 0 14 38 1 0 2 0 0 14 39 1 0 2 0 0 14 40 1 0 2 0 0 15 18 2 0 2 0 0 15 19 1 0 2 0 0 16 17 2 0 2 0 0 16 20 1 0 2 0 0 17 18 1 0 2 0 0 17 21 1 0 2 0 0 19 41 1 0 2 0 0 19 42 1 0 2 0 0 19 43 1 0 2 0 0 20 44 1 0 2 0 0 20 45 1 0 2 0 0 20 46 1 0 2 0 0 21 47 1 0 2 0 0 21 48 1 0 2 0 0 21 49 1 0 2 0 0 22 24 2 0 2 0 0 22 25 1 0 2 0 0 23 26 1 0 2 0 0 23 28 2 0 2 0 0 23 29 1 0 2 0 0 24 28 1 0 2 0 0 24 53 1 0 2 0 0 25 29 2 0 2 0 0 25 54 1 0 2 0 0 27 26 1 0 2 0 0 26 51 1 0 2 0 0 26 52 1 0 2 0 0 27 30 1 0 2 0 0 27 55 1 0 2 0 0 28 56 1 0 2 0 0 29 57 1 0 2 0 0 M END > TROGLITAZONE > DISCONTINUED > 790 $$$$ edesign 34 36 0 0 0 0 0 0 0 0999 V2000 0.1020 1.4470 0.0357 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4724 3.5476 0.1192 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1580 4.2114 -0.0630 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5121 5.8497 0.0719 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 -0.0139 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1288 -0.5045 -1.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2576 2.1766 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6789 1.8695 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 3.5219 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9321 2.3292 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1563 -2.0341 -1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 -0.0061 -2.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5993 2.9457 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8834 4.5167 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1473 0.5535 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9707 2.6643 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4890 0.3165 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3960 1.3701 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7908 -0.4487 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9721 -0.3165 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0529 -0.1193 -1.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9768 2.0591 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7677 -2.4193 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2509 -2.3837 -2.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0054 -2.3892 -0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 1.0812 -2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0199 -0.4347 -3.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 -0.4691 0.3052 0.1712 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3116 1.3951 -0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1124 3.1675 -6.4932 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8884 8.3686 3.1469 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1437 2.2941 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5772 2.4865 -1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0874 3.6316 0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7928 1.9806 -1.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2918 3.7944 1.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7552 3.1633 -2.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 4.6897 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3679 2.2988 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 2.1531 -3.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2356 5.0160 2.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1456 3.3426 -3.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 5.9166 0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3737 2.8397 -4.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9843 6.0894 1.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7706 0.1872 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7856 3.0225 -5.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9308 7.3604 2.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8578 1.6496 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4278 1.4498 -1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2868 2.9632 2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 3.5517 -1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4583 4.5545 -0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5152 3.3620 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1453 1.7583 -3.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3864 5.1418 3.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5030 3.8710 -4.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3743 6.7416 0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3185 -0.7398 0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 20 2 0 0 0 0 3 13 2 0 0 0 0 3 20 1 0 0 0 0 4 21 3 0 0 0 0 5 22 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 9 24 1 0 0 0 0 10 15 1 0 0 0 0 10 25 1 0 0 0 0 11 16 2 0 0 0 0 11 26 1 0 0 0 0 12 17 2 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 18 2 0 0 0 0 14 29 1 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 33 1 0 0 0 0 M END > LETROZOLE > 792 $$$$ edesign 67 68 0 0 0 0 0 0 0 0 0 0.9201 -1.1418 5.9866 F 0 0 0 0 0 0 0 0 0 0.0701 1.3213 0.1369 O 0 0 0 0 0 0 0 0 0 -5.0071 -2.8608 4.6480 O 0 0 0 0 0 0 0 0 0 -6.2165 -2.1365 6.8551 O 0 0 0 0 0 0 0 0 0 -8.8971 0.3307 8.8743 O 0 0 0 0 0 0 0 0 0 -8.6315 -1.7287 8.1180 O 0 0 0 0 0 0 0 0 0 -3.3993 -0.9700 -1.1549 N 0 0 0 0 0 0 0 0 0 -2.1446 -0.5603 -1.1473 C 0 0 0 0 0 0 0 0 0 -4.0005 -1.4085 -0.0679 C 0 0 0 0 0 0 0 0 0 -1.3955 -0.5721 0.0118 C 0 0 0 0 0 0 0 0 0 -3.3229 -1.4566 1.1491 C 0 0 0 0 0 0 0 0 0 -1.9805 -1.0267 1.1953 C 0 0 0 0 0 0 0 0 0 -5.4355 -1.8627 -0.1411 C 0 0 0 0 0 0 0 0 0 -1.5184 -0.0712 -2.4278 C 0 0 0 0 0 0 0 0 0 0.0358 -0.1008 0.0002 C 0 0 0 0 0 0 0 0 0 -1.2133 -1.0570 2.4624 C 0 0 0 0 0 0 0 0 0 -3.9979 -1.9473 2.3669 C 0 0 0 0 0 0 0 0 0 -5.8753 -1.9658 3.9500 C 0 0 0 0 0 0 0 0 0 -6.3143 -0.7025 -0.6128 C 0 0 0 0 0 0 0 0 0 -5.5527 -3.0255 -1.1286 C 0 0 0 0 0 0 0 0 0 -1.3983 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0 2 0 0 30 61 1 0 2 0 0 32 64 1 0 2 0 0 32 65 1 0 2 0 0 32 66 1 0 2 0 0 M END > CERIVASTATIN > DISCONTINUED > 793 $$$$ edesign 69 71 0 0 0 0 0 0 0 0 0 4.8656 -1.8603 0.8966 O 0 0 0 0 0 0 0 0 0 5.9317 0.9307 -3.3446 O 0 0 0 0 0 0 0 0 0 3.9556 4.2206 -1.7050 O 0 0 0 0 0 0 0 0 0 5.4992 3.3802 -3.0617 O 0 0 0 0 0 0 0 0 0 6.7968 -4.2014 3.9996 N 0 0 0 0 0 0 0 0 0 3.8998 -3.8570 0.9447 N 0 0 0 0 0 0 0 0 0 7.0794 -5.2834 4.9488 C 0 0 0 0 0 0 0 0 0 7.8045 -3.1576 4.2149 C 0 0 0 0 0 0 0 0 0 6.8605 -4.7872 6.3794 C 0 0 0 0 0 0 0 0 0 7.6256 -2.5443 5.6051 C 0 0 0 0 0 0 0 0 0 7.8251 -3.6320 6.6650 C 0 0 0 0 0 0 0 0 0 4.6252 -4.2306 2.1615 C 0 0 0 0 0 0 0 0 0 7.0219 -4.7192 2.7221 C 0 0 0 0 0 0 0 0 0 5.9899 -4.7524 1.7925 C 0 0 0 0 0 0 0 0 0 3.8473 -5.3180 2.9054 C 0 0 0 0 0 0 0 0 0 2.5404 -4.7324 3.4438 C 0 0 0 0 0 0 0 0 0 8.2794 -5.1968 2.3763 C 0 0 0 0 0 0 0 0 0 6.2160 -5.2646 0.5302 C 0 0 0 0 0 0 0 0 0 1.6126 -4.3956 2.2747 C 0 0 0 0 0 0 0 0 0 1.8606 -5.7555 4.3559 C 0 0 0 0 0 0 0 0 0 8.4986 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H 0 0 0 0 0 0 0 0 0 4.1879 5.1257 -1.9541 H 0 0 0 0 0 0 0 0 0 1 23 2 0 2 0 0 2 28 1 0 2 0 0 2 32 1 0 2 0 0 3 31 1 0 2 0 0 3 69 1 0 2 0 0 4 31 2 0 2 0 0 5 7 1 0 2 0 0 5 8 1 0 2 0 0 5 13 1 0 2 0 0 12 6 1 0 2 0 0 6 23 1 0 2 0 0 6 49 1 0 2 0 0 7 9 1 0 2 0 0 7 34 1 0 2 0 0 7 35 1 0 2 0 0 8 10 1 0 2 0 0 8 36 1 0 2 0 0 8 37 1 0 2 0 0 9 11 1 0 2 0 0 9 38 1 0 2 0 0 9 39 1 0 2 0 0 10 11 1 0 2 0 0 10 40 1 0 2 0 0 10 41 1 0 2 0 0 11 42 1 0 2 0 0 11 43 1 0 2 0 0 12 14 1 0 2 0 0 12 15 1 0 2 0 0 12 44 1 0 2 0 0 13 14 1 0 2 0 0 13 17 2 0 2 0 0 14 18 2 0 2 0 0 15 16 1 0 2 0 0 15 45 1 0 2 0 0 15 46 1 0 2 0 0 16 19 1 0 2 0 0 16 20 1 0 2 0 0 16 47 1 0 2 0 0 17 21 1 0 2 0 0 17 48 1 0 2 0 0 18 22 1 0 2 0 0 18 50 1 0 2 0 0 19 51 1 0 2 0 0 19 52 1 0 2 0 0 19 53 1 0 2 0 0 20 54 1 0 2 0 0 20 55 1 0 2 0 0 20 56 1 0 2 0 0 21 22 2 0 2 0 0 21 57 1 0 2 0 0 22 58 1 0 2 0 0 23 24 1 0 2 0 0 24 25 1 0 2 0 0 24 59 1 0 2 0 0 24 60 1 0 2 0 0 25 26 2 0 2 0 0 25 27 1 0 2 0 0 26 28 1 0 2 0 0 26 61 1 0 2 0 0 27 29 2 0 2 0 0 27 62 1 0 2 0 0 28 30 2 0 2 0 0 29 30 1 0 2 0 0 29 63 1 0 2 0 0 30 31 1 0 2 0 0 32 33 1 0 2 0 0 32 64 1 0 2 0 0 32 65 1 0 2 0 0 33 66 1 0 2 0 0 33 67 1 0 2 0 0 33 68 1 0 2 0 0 M END > REPAGLINIDE > 794 $$$$ edesign 46 49 0 0 0 0 0 0 0 0 0 2.0988 4.3373 -0.0208 O 0 0 0 0 0 0 0 0 0 -0.6308 -5.0429 3.6724 O 0 0 0 0 0 0 0 0 0 -0.0185 1.5148 0.0104 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.4566 1.9967 -0.0011 C 0 0 0 0 0 0 0 0 0 0.6685 -0.4684 1.3064 C 0 0 0 0 0 0 0 0 0 2.0424 1.6652 1.3580 C 0 0 0 0 0 0 0 0 0 2.0603 0.1341 1.4796 C 0 0 0 0 0 0 0 0 0 0.7895 -1.9954 1.2979 C 0 0 0 0 0 0 0 0 0 -0.5577 2.1753 -1.2651 C 0 0 0 0 0 0 0 0 0 -1.4385 -0.5260 -0.0602 C 0 0 0 0 0 0 0 0 0 1.3494 3.4510 -0.3542 C 0 0 0 0 0 0 0 0 0 0.1006 3.5813 -1.2201 C 0 0 0 0 0 0 0 0 0 2.2332 1.2574 -1.0926 C 0 0 0 0 0 0 0 0 0 -0.5701 -2.6028 1.1134 C 0 0 0 0 0 0 0 0 0 -1.4165 -2.0378 0.0440 C 0 0 0 0 0 0 0 0 0 1.6443 -2.3883 0.0912 C 0 0 0 0 0 0 0 0 0 1.4980 -2.4833 2.5147 C 0 0 0 0 0 0 0 0 0 -1.0411 -3.6010 1.8832 C 0 0 0 0 0 0 0 0 0 1.0436 -3.4473 3.2983 C 0 0 0 0 0 0 0 0 0 -2.1218 -2.8133 -0.7828 C 0 0 0 0 0 0 0 0 0 -0.2418 -4.1034 3.0016 C 0 0 0 0 0 0 0 0 0 -0.5359 1.8841 0.8959 H 0 0 0 0 0 0 0 0 0 0.5725 -0.3630 -0.8546 H 0 0 0 0 0 0 0 0 0 0.0442 -0.1777 2.1513 H 0 0 0 0 0 0 0 0 0 3.0574 2.0557 1.4306 H 0 0 0 0 0 0 0 0 0 1.4213 2.0932 2.1449 H 0 0 0 0 0 0 0 0 0 2.4451 -0.1392 2.4621 H 0 0 0 0 0 0 0 0 0 2.7212 -0.2746 0.7153 H 0 0 0 0 0 0 0 0 0 -0.2374 1.6261 -2.1504 H 0 0 0 0 0 0 0 0 0 -1.6442 2.2554 -1.2299 H 0 0 0 0 0 0 0 0 0 -2.0133 -0.1112 0.7679 H 0 0 0 0 0 0 0 0 0 -1.8930 -0.2318 -1.0062 H 0 0 0 0 0 0 0 0 0 0.3755 3.8972 -2.2265 H 0 0 0 0 0 0 0 0 0 -0.5873 4.3016 -0.7772 H 0 0 0 0 0 0 0 0 0 1.7795 1.4610 -2.0626 H 0 0 0 0 0 0 0 0 0 3.2683 1.5990 -1.0969 H 0 0 0 0 0 0 0 0 0 2.2051 0.1857 -0.8961 H 0 0 0 0 0 0 0 0 0 2.6296 -1.9306 0.1796 H 0 0 0 0 0 0 0 0 0 1.7490 -3.4727 0.0578 H 0 0 0 0 0 0 0 0 0 1.1632 -2.0413 -0.8232 H 0 0 0 0 0 0 0 0 0 2.4396 -2.0214 2.7728 H 0 0 0 0 0 0 0 0 0 -2.0097 -4.0315 1.6757 H 0 0 0 0 0 0 0 0 0 1.6180 -3.7554 4.1594 H 0 0 0 0 0 0 0 0 0 -2.7312 -2.3663 -1.5543 H 0 0 0 0 0 0 0 0 0 -2.0829 -3.8878 -0.6802 H 0 0 0 0 0 0 0 0 0 1 12 2 0 2 0 0 2 22 2 0 2 0 0 3 4 1 0 2 0 0 3 5 1 0 2 0 0 3 10 1 0 2 0 0 3 23 1 0 2 0 0 4 6 1 0 2 0 0 4 11 1 0 2 0 0 4 24 1 0 2 0 0 5 7 1 0 2 0 0 5 12 1 0 2 0 0 5 14 1 0 2 0 0 6 8 1 0 2 0 0 6 9 1 0 2 0 0 6 25 1 0 2 0 0 7 8 1 0 2 0 0 7 26 1 0 2 0 0 7 27 1 0 2 0 0 8 28 1 0 2 0 0 8 29 1 0 2 0 0 9 15 1 0 2 0 0 9 17 1 0 2 0 0 9 18 1 0 2 0 0 10 13 1 0 2 0 0 10 30 1 0 2 0 0 10 31 1 0 2 0 0 11 16 1 0 2 0 0 11 32 1 0 2 0 0 11 33 1 0 2 0 0 12 13 1 0 2 0 0 13 34 1 0 2 0 0 13 35 1 0 2 0 0 14 36 1 0 2 0 0 14 37 1 0 2 0 0 14 38 1 0 2 0 0 15 16 1 0 2 0 0 15 19 2 0 2 0 0 16 21 2 0 2 0 0 17 39 1 0 2 0 0 17 40 1 0 2 0 0 17 41 1 0 2 0 0 18 20 2 0 2 0 0 18 42 1 0 2 0 0 19 22 1 0 2 0 0 19 43 1 0 2 0 0 20 22 1 0 2 0 0 20 44 1 0 2 0 0 21 45 1 0 2 0 0 21 46 1 0 2 0 0 M END > EXEMESTANE > 795 $$$$ edesign 60 64 0 0 0 0 0 0 0 0999 V2000 1.9576 -1.4740 -0.0246 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0178 1.4587 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1084 0.8254 -0.0136 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5183 -0.8230 -5.0408 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0944 -0.3167 -3.5357 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8844 -1.3407 -3.9189 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0262 -1.0363 -3.0089 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6966 -0.5805 1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7141 -0.5626 -1.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8360 -1.4801 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3851 -1.8639 -0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4664 -0.3655 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2086 1.8575 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6102 3.3100 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5643 0.9881 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3558 4.1859 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0497 1.0519 -1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7635 5.6606 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1385 2.2732 -2.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4101 -0.1104 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0 2.1933 3.5282 -0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8315 1.9100 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0291 0.1411 0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2451 3.9775 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2274 3.9678 0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3644 5.8690 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3467 5.8787 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8595 3.1779 -1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3430 -1.0606 -1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0741 6.3183 0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2005 7.5870 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0918 6.3280 -0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6509 3.2919 -3.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1376 -0.9660 -3.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7711 2.4287 -6.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9568 0.1513 -7.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5666 2.5284 -8.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6520 1.3995 -9.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6815 -1.8761 -3.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 8 1 0 0 0 0 2 14 2 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 31 2 0 0 0 0 5 7 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 60 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 21 24 2 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 2 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 31 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 32 2 0 0 0 0 30 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > IRBESARTAN > 796 $$$$ edesign 48 50 0 0 0 0 0 0 0 0999 V2000 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1762 2.1882 0.0026 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4133 -1.8773 6.2535 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5973 3.5581 6.3179 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6998 1.7827 -1.4539 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3794 0.0592 5.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3679 -0.6565 6.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8198 0.1200 4.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0188 -2.0327 6.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3949 -1.2967 4.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8427 1.4578 5.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6686 2.0245 4.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3504 2.4210 6.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 3.3490 5.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9678 -3.2313 6.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7397 1.5280 4.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 2.3327 3.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5234 4.1506 4.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7272 1.7964 2.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 3.6406 4.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 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3 12 2 0 2 0 0 4 21 2 0 2 0 0 5 34 2 0 2 0 0 22 6 1 0 2 0 0 6 34 1 0 2 0 0 6 74 1 0 2 0 0 7 8 1 0 2 0 0 7 9 1 0 2 0 0 7 36 1 0 2 0 0 8 10 1 0 2 0 0 8 12 1 0 2 0 0 8 37 1 0 2 0 0 9 11 1 0 2 0 0 9 38 1 0 2 0 0 9 39 1 0 2 0 0 10 14 1 0 2 0 0 10 40 1 0 2 0 0 10 41 1 0 2 0 0 11 13 1 0 2 0 0 11 42 1 0 2 0 0 13 15 1 0 2 0 0 13 43 1 0 2 0 0 13 44 1 0 2 0 0 14 16 1 0 2 0 0 14 45 1 0 2 0 0 14 46 1 0 2 0 0 15 17 1 0 2 0 0 15 47 1 0 2 0 0 15 48 1 0 2 0 0 16 19 1 0 2 0 0 16 49 1 0 2 0 0 16 50 1 0 2 0 0 17 18 1 0 2 0 0 17 51 1 0 2 0 0 17 52 1 0 2 0 0 18 20 1 0 2 0 0 18 53 1 0 2 0 0 18 54 1 0 2 0 0 19 24 1 0 2 0 0 19 55 1 0 2 0 0 19 56 1 0 2 0 0 20 23 1 0 2 0 0 20 57 1 0 2 0 0 20 58 1 0 2 0 0 21 22 1 0 2 0 0 22 25 1 0 2 0 0 22 59 1 0 2 0 0 23 26 1 0 2 0 0 23 60 1 0 2 0 0 23 61 1 0 2 0 0 24 29 1 0 2 0 0 24 62 1 0 2 0 0 24 63 1 0 2 0 0 25 27 1 0 2 0 0 25 64 1 0 2 0 0 25 65 1 0 2 0 0 26 28 1 0 2 0 0 26 66 1 0 2 0 0 26 67 1 0 2 0 0 27 31 1 0 2 0 0 27 32 1 0 2 0 0 27 68 1 0 2 0 0 28 30 1 0 2 0 0 28 69 1 0 2 0 0 28 70 1 0 2 0 0 29 71 1 0 2 0 0 29 72 1 0 2 0 0 29 73 1 0 2 0 0 30 33 1 0 2 0 0 30 75 1 0 2 0 0 30 76 1 0 2 0 0 31 77 1 0 2 0 0 31 78 1 0 2 0 0 31 79 1 0 2 0 0 32 80 1 0 2 0 0 32 81 1 0 2 0 0 32 82 1 0 2 0 0 33 35 1 0 2 0 0 33 83 1 0 2 0 0 33 84 1 0 2 0 0 34 85 1 0 2 0 0 35 86 1 0 2 0 0 35 87 1 0 2 0 0 35 88 1 0 2 0 0 M END > ORLISTAT > 798 $$$$ edesign 42 44 0 0 0 0 0 0 0 0 0 -0.0177 1.4528 0.0100 O 0 0 0 0 0 0 0 0 0 1.5068 3.1008 0.0043 O 0 0 0 0 0 0 0 0 0 2.1699 0.9539 -0.0135 N 0 0 0 0 0 0 0 0 0 7.4105 -2.2218 1.1781 N 0 0 0 0 0 0 0 0 0 6.7935 2.0868 5.0635 N 0 0 0 0 0 0 0 0 0 1.5020 -0.3567 -0.0142 C 0 0 0 0 0 0 0 0 0 1.8804 -1.1534 1.2360 C 0 0 0 0 0 0 0 0 0 3.3457 -1.5017 1.1853 C 0 0 0 0 0 0 0 0 0 5.6221 -0.9706 1.6815 C 0 0 0 0 0 0 0 0 0 6.8422 -0.3086 2.1493 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 6.0382 -2.1710 1.0777 C 0 0 0 0 0 0 0 0 0 4.2643 -0.6482 1.7277 C 0 0 0 0 0 0 0 0 0 6.9259 1.0145 2.8658 C 0 0 0 0 0 0 0 0 0 3.7513 -2.6877 0.5883 C 0 0 0 0 0 0 0 0 0 6.7119 0.7970 4.3651 C 0 0 0 0 0 0 0 0 0 7.8717 -1.1044 1.8192 C 0 0 0 0 0 0 0 0 0 5.0855 -3.0253 0.5317 C 0 0 0 0 0 0 0 0 0 1.2372 1.9159 0.0005 C 0 0 0 0 0 0 0 0 0 6.3437 1.8497 6.4417 C 0 0 0 0 0 0 0 0 0 8.2182 2.4368 5.1388 C 0 0 0 0 0 0 0 0 0 1.7565 -0.9157 -0.9147 H 0 0 0 0 0 0 0 0 0 1.6800 -0.5533 2.1237 H 0 0 0 0 0 0 0 0 0 1.2904 -2.0690 1.2757 H 0 0 0 0 0 0 0 0 0 -0.4733 -0.3976 0.9005 H 0 0 0 0 0 0 0 0 0 -0.4904 -0.3880 -0.8914 H 0 0 0 0 0 0 0 0 0 3.9415 0.2728 2.1902 H 0 0 0 0 0 0 0 0 0 7.9083 1.4564 2.6993 H 0 0 0 0 0 0 0 0 0 6.1565 1.6846 2.4824 H 0 0 0 0 0 0 0 0 0 3.1291 1.0981 -0.0213 H 0 0 0 0 0 0 0 0 0 3.0132 -3.3524 0.1642 H 0 0 0 0 0 0 0 0 0 7.4814 0.1269 4.7485 H 0 0 0 0 0 0 0 0 0 5.7295 0.3552 4.5315 H 0 0 0 0 0 0 0 0 0 8.9100 -0.8940 2.0288 H 0 0 0 0 0 0 0 0 0 5.3911 -3.9500 0.0648 H 0 0 0 0 0 0 0 0 0 7.9670 -2.9442 0.8475 H 0 0 0 0 0 0 0 0 0 6.9921 1.1116 6.9136 H 0 0 0 0 0 0 0 0 0 6.3864 2.7829 7.0034 H 0 0 0 0 0 0 0 0 0 5.3188 1.4789 6.4307 H 0 0 0 0 0 0 0 0 0 8.3311 3.3919 5.6517 H 0 0 0 0 0 0 0 0 0 8.7538 1.6632 5.6891 H 0 0 0 0 0 0 0 0 0 8.6269 2.5149 4.1313 H 0 0 0 0 0 0 0 0 0 1 11 1 0 2 0 0 1 19 1 0 2 0 0 2 19 2 0 2 0 0 3 6 1 0 2 0 0 3 19 1 0 2 0 0 3 30 1 0 2 0 0 4 12 1 0 2 0 0 4 17 1 0 2 0 0 4 36 1 0 2 0 0 5 16 1 0 2 0 0 5 20 1 0 2 0 0 5 21 1 0 2 0 0 6 7 1 0 2 0 0 6 11 1 0 2 0 0 6 22 1 0 2 0 0 7 8 1 0 2 0 0 7 23 1 0 2 0 0 7 24 1 0 2 0 0 8 13 2 0 2 0 0 8 15 1 0 2 0 0 9 10 1 0 2 0 0 9 12 2 0 2 0 0 9 13 1 0 2 0 0 10 14 1 0 2 0 0 10 17 2 0 2 0 0 11 25 1 0 2 0 0 11 26 1 0 2 0 0 12 18 1 0 2 0 0 13 27 1 0 2 0 0 14 16 1 0 2 0 0 14 28 1 0 2 0 0 14 29 1 0 2 0 0 15 18 2 0 2 0 0 15 31 1 0 2 0 0 16 32 1 0 2 0 0 16 33 1 0 2 0 0 17 34 1 0 2 0 0 18 35 1 0 2 0 0 20 37 1 0 2 0 0 20 38 1 0 2 0 0 20 39 1 0 2 0 0 21 40 1 0 2 0 0 21 41 1 0 2 0 0 21 42 1 0 2 0 0 M END > ZOLMITRIPTAN > 799 $$$$ edesign 55 56 0 0 0 0 0 0 0 0 0 -0.8696 0.6774 0.7309 O 0 0 0 0 0 0 0 0 0 2.8064 -0.3234 5.4179 N 0 0 0 0 0 0 0 0 0 1.4267 -0.3277 4.9137 C 0 0 0 0 0 0 0 0 0 1.3904 -0.9853 3.5328 C 0 0 0 0 0 0 0 0 0 -0.0158 -0.8570 2.9436 C 0 0 0 0 0 0 0 0 0 2.8030 0.4761 6.6503 C 0 0 0 0 0 0 0 0 0 3.1164 -1.7043 5.8115 C 0 0 0 0 0 0 0 0 0 -0.0215 -1.3944 1.5357 C 0 0 0 0 0 0 0 0 0 -0.9869 -1.6439 3.7855 C 0 0 0 0 0 0 0 0 0 1.9443 -0.2205 7.7078 C 0 0 0 0 0 0 0 0 0 4.2351 0.6191 7.1695 C 0 0 0 0 0 0 0 0 0 1.8166 -2.4518 6.1161 C 0 0 0 0 0 0 0 0 0 3.8532 -2.4069 4.6694 C 0 0 0 0 0 0 0 0 0 0.3968 -2.6876 1.2875 C 0 0 0 0 0 0 0 0 0 -0.4520 -0.5930 0.4885 C 0 0 0 0 0 0 0 0 0 -2.1525 -1.0504 4.2329 C 0 0 0 0 0 0 0 0 0 -0.7148 -2.9608 4.1057 C 0 0 0 0 0 0 0 0 0 0.3919 -3.1811 -0.0039 C 0 0 0 0 0 0 0 0 0 -0.4560 -1.0907 -0.8067 C 0 0 0 0 0 0 0 0 0 -0.0315 -2.3823 -1.0503 C 0 0 0 0 0 0 0 0 0 -3.0432 -1.7722 5.0052 C 0 0 0 0 0 0 0 0 0 -1.6056 -3.6826 4.8779 C 0 0 0 0 0 0 0 0 0 -2.7687 -3.0875 5.3298 C 0 0 0 0 0 0 0 0 0 0.8491 -4.5919 -0.2718 C 0 0 0 0 0 0 0 0 0 0.7910 -0.8876 5.5996 H 0 0 0 0 0 0 0 0 0 1.0644 0.6975 4.8376 H 0 0 0 0 0 0 0 0 0 2.1060 -0.4908 2.8759 H 0 0 0 0 0 0 0 0 0 1.6507 -2.0397 3.6255 H 0 0 0 0 0 0 0 0 0 -0.3111 0.1922 2.9332 H 0 0 0 0 0 0 0 0 0 2.3920 1.4638 6.4415 H 0 0 0 0 0 0 0 0 0 3.7475 -1.6959 6.7001 H 0 0 0 0 0 0 0 0 0 1.9270 0.3818 8.6161 H 0 0 0 0 0 0 0 0 0 0.9285 -0.3387 7.3307 H 0 0 0 0 0 0 0 0 0 2.3658 -1.2009 7.9299 H 0 0 0 0 0 0 0 0 0 4.8270 1.1866 6.4513 H 0 0 0 0 0 0 0 0 0 4.2245 1.1423 8.1256 H 0 0 0 0 0 0 0 0 0 4.6742 -0.3698 7.3013 H 0 0 0 0 0 0 0 0 0 1.2353 -2.5578 5.2002 H 0 0 0 0 0 0 0 0 0 2.0501 -3.4391 6.5145 H 0 0 0 0 0 0 0 0 0 1.2385 -1.8910 6.8505 H 0 0 0 0 0 0 0 0 0 4.8250 -1.9365 4.5202 H 0 0 0 0 0 0 0 0 0 3.9932 -3.4585 4.9199 H 0 0 0 0 0 0 0 0 0 3.2662 -2.3264 3.7544 H 0 0 0 0 0 0 0 0 0 0.7279 -3.3135 2.1030 H 0 0 0 0 0 0 0 0 0 -2.3670 -0.0228 3.9793 H 0 0 0 0 0 0 0 0 0 0.1935 -3.4259 3.7521 H 0 0 0 0 0 0 0 0 0 -0.7911 -0.4688 -1.6236 H 0 0 0 0 0 0 0 0 0 -0.0344 -2.7701 -2.0582 H 0 0 0 0 0 0 0 0 0 -3.9535 -1.3083 5.3553 H 0 0 0 0 0 0 0 0 0 -1.3932 -4.7116 5.1278 H 0 0 0 0 0 0 0 0 0 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22 50 1 0 2 0 0 23 51 1 0 2 0 0 24 52 1 0 2 0 0 24 53 1 0 2 0 0 24 54 1 0 2 0 0 M END > TOLTERODINE > 800 $$$$ edesign 29 31 0 0 0 0 0 0 0 0 0 -1.9885 -0.7136 -1.0283 O 0 0 0 0 0 0 0 0 0 1.4652 1.8392 -1.6779 O 0 0 0 0 0 0 0 0 0 -1.5194 1.7802 1.6938 O 0 0 0 0 0 0 0 0 0 -2.0796 -0.8823 3.3781 O 0 0 0 0 0 0 0 0 0 -0.0178 1.4608 0.0101 N 0 0 0 0 0 0 0 0 0 -2.0404 -0.7896 1.1751 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0.7430 -0.5130 1.2431 C 0 0 0 0 0 0 0 0 0 -0.0492 -0.0997 2.4881 C 0 0 0 0 0 0 0 0 0 -1.4101 -0.5266 0.0205 C 0 0 0 0 0 0 0 0 0 0.7048 2.2363 -0.8182 C 0 0 0 0 0 0 0 0 0 -0.7654 2.2072 0.8429 C 0 0 0 0 0 0 0 0 0 0.4184 3.6526 -0.5070 C 0 0 0 0 0 0 0 0 0 -0.5159 3.6341 0.5487 C 0 0 0 0 0 0 0 0 0 -1.4586 -0.6170 2.3714 C 0 0 0 0 0 0 0 0 0 0.8572 4.8634 -1.0174 C 0 0 0 0 0 0 0 0 0 -0.9898 4.8268 1.0702 C 0 0 0 0 0 0 0 0 0 0.3766 6.0492 -0.4833 C 0 0 0 0 0 0 0 0 0 -0.5385 6.0311 0.5520 C 0 0 0 0 0 0 0 0 0 0.5101 -0.3565 -0.8956 H 0 0 0 0 0 0 0 0 0 0.8211 -1.5995 1.2029 H 0 0 0 0 0 0 0 0 0 1.7395 -0.0729 1.2806 H 0 0 0 0 0 0 0 0 0 0.4214 -0.5217 3.3760 H 0 0 0 0 0 0 0 0 0 -0.0654 0.9875 2.5651 H 0 0 0 0 0 0 0 0 0 -2.9541 -1.1135 1.1438 H 0 0 0 0 0 0 0 0 0 1.5710 4.8835 -1.8276 H 0 0 0 0 0 0 0 0 0 -1.7080 4.8186 1.8768 H 0 0 0 0 0 0 0 0 0 0.7181 6.9936 -0.8806 H 0 0 0 0 0 0 0 0 0 -0.9077 6.9614 0.9578 H 0 0 0 0 0 0 0 0 0 1 10 2 0 2 0 0 2 11 2 0 2 0 0 3 12 2 0 2 0 0 4 15 2 0 2 0 0 7 5 1 0 2 0 0 5 11 1 0 2 0 0 5 12 1 0 2 0 0 6 10 1 0 2 0 0 6 15 1 0 2 0 0 6 25 1 0 2 0 0 7 8 1 0 2 0 0 7 10 1 0 2 0 0 7 20 1 0 2 0 0 8 9 1 0 2 0 0 8 21 1 0 2 0 0 8 22 1 0 2 0 0 9 15 1 0 2 0 0 9 23 1 0 2 0 0 9 24 1 0 2 0 0 11 13 1 0 2 0 0 12 14 1 0 2 0 0 13 14 1 0 2 0 0 13 16 2 0 2 0 0 14 17 2 0 2 0 0 16 18 1 0 2 0 0 16 26 1 0 2 0 0 17 19 1 0 2 0 0 17 27 1 0 2 0 0 18 19 2 0 2 0 0 18 28 1 0 2 0 0 19 29 1 0 2 0 0 M END > THALIDOMIDE > 801 $$$$ edesign 22 23 0 0 0 0 0 0 0 0999 V2000 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2581 1.9978 4.5764 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1762 2.1882 0.0026 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0084 2.5885 3.3167 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6998 1.7827 -1.4539 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2232 2.0623 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7347 1.8004 2.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0109 0.6079 3.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 0.7993 4.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7387 -0.5624 3.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4419 -0.1823 5.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8104 -1.5158 4.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1654 -1.3303 5.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3420 3.1356 1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1824 1.5665 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2437 -0.7135 2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 -0.0464 6.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3736 -2.4206 3.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 -2.0925 6.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9159 1.0734 -2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8836 2.7065 -1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 5 8 2 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 M END > ZONISAMIDE > 802 $$$$ edesign 37 37 0 0 0 0 0 0 0 0 0 -1.2689 -3.7765 4.6634 O 0 0 0 0 0 0 0 0 0 0.5635 1.4031 -0.1813 O 0 0 0 0 0 0 0 0 0 1.6334 -0.0622 -2.2501 O 0 0 0 0 0 0 0 0 0 1.8749 -4.0751 -2.1022 O 0 5 0 0 0 0 0 0 0 2.2248 -2.2891 -3.1690 O 0 0 0 0 0 0 0 0 0 -0.4838 -2.1568 5.9657 N 0 0 0 0 0 0 0 0 0 1.8144 -2.8608 -2.1749 N 0 3 0 0 0 0 0 0 0 1.6164 -0.1725 3.8269 N 0 0 0 0 0 0 0 0 0 0.2346 -0.8848 6.0753 C 0 0 0 0 0 0 0 0 0 -1.0525 -2.7823 7.1621 C 0 0 0 0 0 0 0 0 0 -0.6214 -2.7516 4.7641 C 0 0 0 0 0 0 0 0 0 1.7372 -1.1547 6.1762 C 0 0 0 0 0 0 0 0 0 0.0109 -3.6496 7.8387 C 0 0 0 0 0 0 0 0 0 0.2373 -1.9896 1.1288 C 0 0 0 0 0 0 0 0 0 0.0115 -2.1613 3.5743 C 0 0 0 0 0 0 0 0 0 -0.2569 -2.6756 2.3245 C 0 0 0 0 0 0 0 0 0 0.7790 -2.7281 0.0675 C 0 0 0 0 0 0 0 0 0 0.1651 -0.5916 1.0391 C 0 0 0 0 0 0 0 0 0 1.2423 -2.0799 -1.0552 C 0 0 0 0 0 0 0 0 0 0.6321 0.0479 -0.0903 C 0 0 0 0 0 0 0 0 0 1.1747 -0.6949 -1.1401 C 0 0 0 0 0 0 0 0 0 0.9064 -1.0523 3.7151 C 0 0 0 0 0 0 0 0 0 0.0331 -0.2765 5.1936 H 0 0 0 0 0 0 0 0 0 -0.0999 -0.3543 6.9669 H 0 0 0 0 0 0 0 0 0 -1.3842 -2.0082 7.8541 H 0 0 0 0 0 0 0 0 0 -1.9017 -3.4040 6.8783 H 0 0 0 0 0 0 0 0 0 1.9388 -1.7630 7.0580 H 0 0 0 0 0 0 0 0 0 2.0717 -1.6852 5.2847 H 0 0 0 0 0 0 0 0 0 2.2717 -0.2083 6.2578 H 0 0 0 0 0 0 0 0 0 -0.3833 -4.0429 8.7757 H 0 0 0 0 0 0 0 0 0 0.2774 -4.4769 7.1809 H 0 0 0 0 0 0 0 0 0 0.8962 -3.0469 8.0414 H 0 0 0 0 0 0 0 0 0 -0.8318 -3.5846 2.2267 H 0 0 0 0 0 0 0 0 0 0.8332 -3.8049 0.1307 H 0 0 0 0 0 0 0 0 0 -0.2552 -0.0177 1.8517 H 0 0 0 0 0 0 0 0 0 1.3882 1.7500 0.1856 H 0 0 0 0 0 0 0 0 0 0.8879 0.0036 -2.8625 H 0 0 0 0 0 0 0 0 0 1 11 2 0 2 0 0 2 20 1 0 2 0 0 2 36 1 0 2 0 0 3 21 1 0 2 0 0 3 37 1 0 2 0 0 4 7 1 0 2 0 0 5 7 2 0 2 0 0 6 9 1 0 2 0 0 6 10 1 0 2 0 0 6 11 1 0 2 0 0 7 19 1 0 2 0 0 8 22 3 0 2 0 0 9 12 1 0 2 0 0 9 23 1 0 2 0 0 9 24 1 0 2 0 0 10 13 1 0 2 0 0 10 25 1 0 2 0 0 10 26 1 0 2 0 0 11 15 1 0 2 0 0 12 27 1 0 2 0 0 12 28 1 0 2 0 0 12 29 1 0 2 0 0 13 30 1 0 2 0 0 13 31 1 0 2 0 0 13 32 1 0 2 0 0 14 16 1 0 2 0 0 14 17 2 0 2 0 0 14 18 1 0 2 0 0 15 16 2 0 2 0 0 15 22 1 0 2 0 0 16 33 1 0 2 0 0 17 19 1 0 2 0 0 17 34 1 0 2 0 0 18 20 2 0 2 0 0 18 35 1 0 2 0 0 19 21 2 0 2 0 0 20 21 1 0 2 0 0 M END > ENTACAPONE > 803 $$$$ edesign 61 65 0 0 0 0 0 0 0 0999 2.3372 -1.0193 -4.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6011 -0.4516 -4.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1865 -0.2958 -3.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6590 -1.4337 -3.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7233 -1.6670 -0.8642 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2432 -1.2788 -2.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5203 -0.7084 -2.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9897 -0.6193 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1530 -1.0936 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3904 -1.1163 1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8687 0.0252 2.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0886 -0.0005 3.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8357 -1.1587 4.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3607 -2.2957 3.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1324 -2.2776 2.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0540 -1.1794 5.5610 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2988 -0.0490 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4715 -0.9334 -0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4218 1.1552 -0.5171 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7413 -0.3848 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8321 -1.2127 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6713 -2.5924 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4100 -3.1421 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3133 -2.3210 -0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7490 -3.4051 -0.0625 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2812 -4.7449 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4614 -5.7135 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7709 -1.1608 -6.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1372 -6.3814 2.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0411 -5.6419 1.2167 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3078 -6.3800 1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9716 -6.3559 2.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0513 -7.0421 3.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6814 -6.3574 3.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1304 -0.1284 -5.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1689 0.1474 -3.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6774 -1.8759 -3.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0658 0.9256 1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4584 0.8807 3.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1663 -3.1939 4.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7632 -3.1618 1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2082 -0.9795 5.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 0.6872 -0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8138 -0.7895 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2893 -4.2146 -0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3335 -2.7489 -0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5544 -4.9764 0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8104 -4.8452 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1153 -6.7288 -0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2179 -5.4412 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2734 -0.3500 -6.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1506 -5.9184 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0591 -7.4138 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1152 -7.4125 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9712 -5.9160 0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9232 -6.8855 2.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1426 -5.3232 2.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9392 -8.0941 3.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4807 -6.9570 4.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7832 -5.3247 3.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9949 -6.8880 4.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 3 7 2 0 0 0 0 3 36 1 0 0 0 0 4 6 2 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 17 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 12 13 2 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 30 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 M END > RALOXIFENE > 804 $$$$ edesign 44 45 0 0 0 0 0 0 0 0 0 0.0285 1.4744 -0.0318 S 0 0 0 0 0 0 0 0 0 -0.4700 1.8583 3.0932 S 0 0 0 0 0 0 0 0 0 -2.3458 3.0282 5.4136 S 0 0 0 0 0 0 0 0 0 0.0786 0.0566 0.0488 O 0 0 0 0 0 0 0 0 0 1.1453 2.3427 -0.1664 O 0 0 0 0 0 0 0 0 0 -3.6186 -1.7376 -3.3029 O 0 0 0 0 0 0 0 0 0 -3.2279 4.1416 5.3753 O 0 0 0 0 0 0 0 0 0 -1.1327 2.9650 6.1510 O 0 0 0 0 0 0 0 0 0 -1.0140 1.8421 -1.2938 N 0 0 0 0 0 0 0 0 0 -3.4361 4.3024 0.1684 N 0 0 0 0 0 0 0 0 0 -3.2580 1.7493 5.9377 N 0 0 0 0 0 0 0 0 0 -2.7418 3.0147 0.0349 C 0 0 0 0 0 0 0 0 0 -1.7699 3.0988 -1.1311 C 0 0 0 0 0 0 0 0 0 -2.0451 2.6914 1.3550 C 0 0 0 0 0 0 0 0 0 -0.8592 2.0215 1.3801 C 0 0 0 0 0 0 0 0 0 -1.1624 0.9803 -2.4692 C 0 0 0 0 0 0 0 0 0 -2.5662 3.0453 2.6029 C 0 0 0 0 0 0 0 0 0 -2.3523 0.0403 -2.2655 C 0 0 0 0 0 0 0 0 0 -1.9047 2.7090 3.7379 C 0 0 0 0 0 0 0 0 0 -4.5403 4.2890 -0.8003 C 0 0 0 0 0 0 0 0 0 -2.5073 -0.8596 -3.4931 C 0 0 0 0 0 0 0 0 0 -5.2391 5.6501 -0.7959 C 0 0 0 0 0 0 0 0 0 -3.7106 -2.5477 -4.4764 C 0 0 0 0 0 0 0 0 0 -3.4774 2.2382 -0.1748 H 0 0 0 0 0 0 0 0 0 -1.0700 3.9154 -0.9537 H 0 0 0 0 0 0 0 0 0 -2.3271 3.3008 -2.0459 H 0 0 0 0 0 0 0 0 0 -1.3330 1.5963 -3.3522 H 0 0 0 0 0 0 0 0 0 -0.2545 0.3928 -2.6060 H 0 0 0 0 0 0 0 0 0 -3.8555 4.3119 1.0861 H 0 0 0 0 0 0 0 0 0 -3.4979 3.5883 2.6612 H 0 0 0 0 0 0 0 0 0 -2.1817 -0.5757 -1.3826 H 0 0 0 0 0 0 0 0 0 -3.2602 0.6278 -2.1288 H 0 0 0 0 0 0 0 0 0 -4.1473 4.0855 -1.7964 H 0 0 0 0 0 0 0 0 0 -5.2548 3.5129 -0.5261 H 0 0 0 0 0 0 0 0 0 -1.5994 -1.4471 -3.6299 H 0 0 0 0 0 0 0 0 0 -2.6778 -0.2436 -4.3760 H 0 0 0 0 0 0 0 0 0 -4.5245 6.4262 -1.0702 H 0 0 0 0 0 0 0 0 0 -6.0584 5.6402 -1.5147 H 0 0 0 0 0 0 0 0 0 -5.6320 5.8536 0.2002 H 0 0 0 0 0 0 0 0 0 -4.1665 1.8951 6.2446 H 0 0 0 0 0 0 0 0 0 -2.8838 0.8544 5.9377 H 0 0 0 0 0 0 0 0 0 -3.8658 -1.9101 -5.3468 H 0 0 0 0 0 0 0 0 0 -2.7874 -3.1136 -4.6006 H 0 0 0 0 0 0 0 0 0 -4.5489 -3.2373 -4.3771 H 0 0 0 0 0 0 0 0 0 1 4 2 0 2 0 0 1 5 2 0 2 0 0 1 9 1 0 2 0 0 1 15 1 0 2 0 0 2 15 1 0 2 0 0 2 19 1 0 2 0 0 3 7 2 0 2 0 0 3 8 2 0 2 0 0 3 11 1 0 2 0 0 3 19 1 0 2 0 0 6 21 1 0 2 0 0 6 23 1 0 2 0 0 9 13 1 0 2 0 0 9 16 1 0 2 0 0 12 10 1 0 2 0 0 10 20 1 0 2 0 0 10 29 1 0 2 0 0 11 40 1 0 2 0 0 11 41 1 0 2 0 0 12 13 1 0 2 0 0 12 14 1 0 2 0 0 12 24 1 0 2 0 0 13 25 1 0 2 0 0 13 26 1 0 2 0 0 14 15 2 0 2 0 0 14 17 1 0 2 0 0 16 18 1 0 2 0 0 16 27 1 0 2 0 0 16 28 1 0 2 0 0 17 19 2 0 2 0 0 17 30 1 0 2 0 0 18 21 1 0 2 0 0 18 31 1 0 2 0 0 18 32 1 0 2 0 0 20 22 1 0 2 0 0 20 33 1 0 2 0 0 20 34 1 0 2 0 0 21 35 1 0 2 0 0 21 36 1 0 2 0 0 22 37 1 0 2 0 0 22 38 1 0 2 0 0 22 39 1 0 2 0 0 23 42 1 0 2 0 0 23 43 1 0 2 0 0 23 44 1 0 2 0 0 M END > BRINZOLAMIDE > 805 $$$$ edesign 74 76 0 0 0 0 0 0 0 0 0 -1.5231 3.2510 1.7481 O 0 0 0 0 0 0 0 0 0 -12.0550 4.8290 3.2638 O 0 0 0 0 0 0 0 0 0 -8.6024 4.3527 5.5167 O 0 0 0 0 0 0 0 0 0 -4.7026 -0.5377 4.2243 C 0 0 0 0 0 0 0 0 0 -3.7266 -1.1273 5.2306 C 0 0 0 0 0 0 0 0 0 -6.0795 -1.0747 4.7080 C 0 0 0 0 0 0 0 0 0 -4.5338 -1.2518 6.5492 C 0 0 0 0 0 0 0 0 0 -5.9884 -0.8166 6.2137 C 0 0 0 0 0 0 0 0 0 -4.5497 -0.9169 2.7698 C 0 0 0 0 0 0 0 0 0 -2.5326 -0.1905 5.4247 C 0 0 0 0 0 0 0 0 0 -7.1064 -0.2866 3.9505 C 0 0 0 0 0 0 0 0 0 -4.6884 0.9877 4.3411 C 0 0 0 0 0 0 0 0 0 -5.5799 -0.1039 1.9678 C 0 0 0 0 0 0 0 0 0 -7.0076 -0.3807 2.4346 C 0 0 0 0 0 0 0 0 0 -1.6400 -0.7274 6.5453 C 0 0 0 0 0 0 0 0 0 -1.7408 -0.1140 4.1448 C 0 0 0 0 0 0 0 0 0 -8.0363 0.4414 4.5594 C 0 0 0 0 0 0 0 0 0 -1.4623 1.0515 3.6155 C 0 0 0 0 0 0 0 0 0 -9.0186 1.1944 3.7641 C 0 0 0 0 0 0 0 0 0 -0.5600 1.1360 2.4114 C 0 0 0 0 0 0 0 0 0 -9.8801 2.0061 4.3677 C 0 0 0 0 0 0 0 0 0 -1.2635 1.9188 1.3009 C 0 0 0 0 0 0 0 0 0 -10.9841 2.6845 3.5872 C 0 0 0 0 0 0 0 0 0 -9.7859 2.2704 5.8541 C 0 0 0 0 0 0 0 0 0 0.7374 1.8502 2.7955 C 0 0 0 0 0 0 0 0 0 -10.9439 4.1858 3.8913 C 0 0 0 0 0 0 0 0 0 -9.7868 3.7859 6.0804 C 0 0 0 0 0 0 0 0 0 -11.0180 4.4001 5.4040 C 0 0 0 0 0 0 0 0 0 -2.5850 1.2317 0.9511 C 0 0 0 0 0 0 0 0 0 -0.3676 1.9624 0.0614 C 0 0 0 0 0 0 0 0 0 -3.3885 -2.1093 4.8995 H 0 0 0 0 0 0 0 0 0 -6.1745 -2.1412 4.5042 H 0 0 0 0 0 0 0 0 0 -4.5231 -2.2842 6.8987 H 0 0 0 0 0 0 0 0 0 -4.1123 -0.5942 7.3096 H 0 0 0 0 0 0 0 0 0 -6.1358 0.2406 6.4340 H 0 0 0 0 0 0 0 0 0 -6.7094 -1.4293 6.7549 H 0 0 0 0 0 0 0 0 0 -3.5426 -0.6770 2.4288 H 0 0 0 0 0 0 0 0 0 -4.7400 -1.9826 2.6433 H 0 0 0 0 0 0 0 0 0 -2.8907 0.8041 5.6904 H 0 0 0 0 0 0 0 0 0 -3.7322 1.3706 3.9845 H 0 0 0 0 0 0 0 0 0 -5.4947 1.4058 3.7383 H 0 0 0 0 0 0 0 0 0 -4.8284 1.2737 5.3835 H 0 0 0 0 0 0 0 0 0 -5.3662 0.9581 2.0887 H 0 0 0 0 0 0 0 0 0 -5.4943 -0.3642 0.9128 H 0 0 0 0 0 0 0 0 0 -7.3015 -1.3811 2.1171 H 0 0 0 0 0 0 0 0 0 -7.6802 0.3499 1.9851 H 0 0 0 0 0 0 0 0 0 -1.2819 -1.7221 6.2796 H 0 0 0 0 0 0 0 0 0 -0.7894 -0.0600 6.6836 H 0 0 0 0 0 0 0 0 0 -2.2127 -0.7828 7.4711 H 0 0 0 0 0 0 0 0 0 -1.4030 -1.0201 3.6638 H 0 0 0 0 0 0 0 0 0 -8.0711 0.4803 5.6381 H 0 0 0 0 0 0 0 0 0 -1.8793 1.9518 4.0421 H 0 0 0 0 0 0 0 0 0 -9.0394 1.0874 2.6896 H 0 0 0 0 0 0 0 0 0 -0.3306 0.1308 2.0581 H 0 0 0 0 0 0 0 0 0 -10.8308 2.5228 2.5203 H 0 0 0 0 0 0 0 0 0 -11.9490 2.2759 3.8873 H 0 0 0 0 0 0 0 0 0 -10.6418 1.8241 6.3603 H 0 0 0 0 0 0 0 0 0 -8.8624 1.8426 6.2443 H 0 0 0 0 0 0 0 0 0 0.5080 2.8554 3.1489 H 0 0 0 0 0 0 0 0 0 1.2386 1.2925 3.5867 H 0 0 0 0 0 0 0 0 0 1.3900 1.9113 1.9246 H 0 0 0 0 0 0 0 0 0 -10.0152 4.6094 3.5090 H 0 0 0 0 0 0 0 0 0 -9.8157 3.9938 7.1500 H 0 0 0 0 0 0 0 0 0 -11.0559 5.4684 5.6171 H 0 0 0 0 0 0 0 0 0 -11.9165 3.9219 5.7940 H 0 0 0 0 0 0 0 0 0 -3.0367 1.7285 0.0925 H 0 0 0 0 0 0 0 0 0 -2.3976 0.1857 0.7086 H 0 0 0 0 0 0 0 0 0 -3.2623 1.2914 1.8031 H 0 0 0 0 0 0 0 0 0 0.5738 2.4519 0.3107 H 0 0 0 0 0 0 0 0 0 -0.1696 0.9463 -0.2797 H 0 0 0 0 0 0 0 0 0 -0.8688 2.5201 -0.7297 H 0 0 0 0 0 0 0 0 0 -0.6664 3.6474 1.9577 H 0 0 0 0 0 0 0 0 0 -11.9707 4.6689 2.3139 H 0 0 0 0 0 0 0 0 0 -7.8530 3.9390 5.9666 H 0 0 0 0 0 0 0 0 0 1 22 1 0 2 0 0 1 72 1 0 2 0 0 26 2 1 0 2 0 0 2 73 1 0 2 0 0 27 3 1 0 2 0 0 3 74 1 0 2 0 0 4 5 1 0 2 0 0 4 6 1 0 2 0 0 4 9 1 0 2 0 0 4 12 1 0 2 0 0 5 7 1 0 2 0 0 5 10 1 0 2 0 0 5 31 1 0 2 0 0 6 8 1 0 2 0 0 6 11 1 0 2 0 0 6 32 1 0 2 0 0 7 8 1 0 2 0 0 7 33 1 0 2 0 0 7 34 1 0 2 0 0 8 35 1 0 2 0 0 8 36 1 0 2 0 0 9 13 1 0 2 0 0 9 37 1 0 2 0 0 9 38 1 0 2 0 0 10 15 1 0 2 0 0 10 16 1 0 2 0 0 10 39 1 0 2 0 0 11 14 1 0 2 0 0 11 17 2 0 2 0 0 12 40 1 0 2 0 0 12 41 1 0 2 0 0 12 42 1 0 2 0 0 13 14 1 0 2 0 0 13 43 1 0 2 0 0 13 44 1 0 2 0 0 14 45 1 0 2 0 0 14 46 1 0 2 0 0 15 47 1 0 2 0 0 15 48 1 0 2 0 0 15 49 1 0 2 0 0 16 18 2 0 2 0 0 16 50 1 0 2 0 0 17 19 1 0 2 0 0 17 51 1 0 2 0 0 18 20 1 0 2 0 0 18 52 1 0 2 0 0 19 21 2 0 2 0 0 19 53 1 0 2 0 0 20 22 1 0 2 0 0 20 25 1 0 2 0 0 20 54 1 0 2 0 0 21 23 1 0 2 0 0 21 24 1 0 2 0 0 22 29 1 0 2 0 0 22 30 1 0 2 0 0 23 26 1 0 2 0 0 23 55 1 0 2 0 0 23 56 1 0 2 0 0 24 27 1 0 2 0 0 24 57 1 0 2 0 0 24 58 1 0 2 0 0 25 59 1 0 2 0 0 25 60 1 0 2 0 0 25 61 1 0 2 0 0 26 28 1 0 2 0 0 26 62 1 0 2 0 0 27 28 1 0 2 0 0 27 63 1 0 2 0 0 28 64 1 0 2 0 0 28 65 1 0 2 0 0 29 66 1 0 2 0 0 29 67 1 0 2 0 0 29 68 1 0 2 0 0 30 69 1 0 2 0 0 30 70 1 0 2 0 0 30 71 1 0 2 0 0 M END > PARICALCITOL > 806 $$$$ edesign 40 40 0 0 0 0 0 0 0 0 0 -0.6920 1.3289 0.3459 O 0 0 0 0 0 0 0 0 0 -1.0363 0.8785 2.4919 O 0 0 0 0 0 0 0 0 0 -2.1264 -4.0481 -1.5830 N 0 0 0 0 0 0 0 0 0 -1.3567 2.9811 1.8538 N 0 0 0 0 0 0 0 0 0 -2.3059 -3.2195 -0.3833 C 0 0 0 0 0 0 0 0 0 -1.1821 -2.2198 -0.2906 C 0 0 0 0 0 0 0 0 0 -2.2980 -4.1125 0.8590 C 0 0 0 0 0 0 0 0 0 -1.4580 -0.8953 -0.0125 C 0 0 0 0 0 0 0 0 0 0.1250 -2.6303 -0.4782 C 0 0 0 0 0 0 0 0 0 -3.2618 -4.9792 -1.6267 C 0 0 0 0 0 0 0 0 0 -2.2696 -3.1533 -2.7393 C 0 0 0 0 0 0 0 0 0 -0.4230 0.0247 0.0728 C 0 0 0 0 0 0 0 0 0 1.1581 -1.7156 -0.3938 C 0 0 0 0 0 0 0 0 0 0.8868 -0.3885 -0.1215 C 0 0 0 0 0 0 0 0 0 -1.7227 3.3843 3.2138 C 0 0 0 0 0 0 0 0 0 -1.0285 1.6995 1.5962 C 0 0 0 0 0 0 0 0 0 -1.3473 3.9709 0.7739 C 0 0 0 0 0 0 0 0 0 -0.4674 3.8216 3.9714 C 0 0 0 0 0 0 0 0 0 -3.2576 -2.6917 -0.4453 H 0 0 0 0 0 0 0 0 0 -1.3448 -4.6374 0.9231 H 0 0 0 0 0 0 0 0 0 -2.4350 -3.4982 1.7489 H 0 0 0 0 0 0 0 0 0 -3.1084 -4.8382 0.7901 H 0 0 0 0 0 0 0 0 0 -2.4787 -0.5759 0.1381 H 0 0 0 0 0 0 0 0 0 0.3392 -3.6673 -0.6908 H 0 0 0 0 0 0 0 0 0 -3.2587 -5.5116 -2.5778 H 0 0 0 0 0 0 0 0 0 -3.1762 -5.6952 -0.8093 H 0 0 0 0 0 0 0 0 0 -4.1930 -4.4218 -1.5254 H 0 0 0 0 0 0 0 0 0 -1.5109 -2.3722 -2.6904 H 0 0 0 0 0 0 0 0 0 -2.1439 -3.7249 -3.6588 H 0 0 0 0 0 0 0 0 0 -3.2602 -2.6988 -2.7265 H 0 0 0 0 0 0 0 0 0 2.1782 -2.0387 -0.5404 H 0 0 0 0 0 0 0 0 0 1.6942 0.3259 -0.0560 H 0 0 0 0 0 0 0 0 0 -2.4278 4.2143 3.1694 H 0 0 0 0 0 0 0 0 0 -2.1842 2.5427 3.7305 H 0 0 0 0 0 0 0 0 0 -1.0523 3.4890 -0.1582 H 0 0 0 0 0 0 0 0 0 -2.3445 4.3970 0.6628 H 0 0 0 0 0 0 0 0 0 -0.6383 4.7634 1.0134 H 0 0 0 0 0 0 0 0 0 -0.7397 4.1215 4.9833 H 0 0 0 0 0 0 0 0 0 0.2377 2.9916 4.0159 H 0 0 0 0 0 0 0 0 0 -0.0059 4.6631 3.4548 H 0 0 0 0 0 0 0 0 0 1 12 1 0 2 0 0 1 16 1 0 2 0 0 2 16 2 0 2 0 0 5 3 1 0 2 0 0 3 10 1 0 2 0 0 3 11 1 0 2 0 0 4 15 1 0 2 0 0 4 16 1 0 2 0 0 4 17 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 19 1 0 2 0 0 6 8 2 0 2 0 0 6 9 1 0 2 0 0 7 20 1 0 2 0 0 7 21 1 0 2 0 0 7 22 1 0 2 0 0 8 12 1 0 2 0 0 8 23 1 0 2 0 0 9 13 2 0 2 0 0 9 24 1 0 2 0 0 10 25 1 0 2 0 0 10 26 1 0 2 0 0 10 27 1 0 2 0 0 11 28 1 0 2 0 0 11 29 1 0 2 0 0 11 30 1 0 2 0 0 12 14 2 0 2 0 0 13 14 1 0 2 0 0 13 31 1 0 2 0 0 14 32 1 0 2 0 0 15 18 1 0 2 0 0 15 33 1 0 2 0 0 15 34 1 0 2 0 0 17 35 1 0 2 0 0 17 36 1 0 2 0 0 17 37 1 0 2 0 0 18 38 1 0 2 0 0 18 39 1 0 2 0 0 18 40 1 0 2 0 0 M END > RIVASTIGMINE > 807 $$$$ edesign 49 53 0 0 0 0 0 0 0 0999 V2000 4.9918 -6.6107 -1.7897 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0211 1.7039 0.0114 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3222 -13.2737 -3.7378 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3881 -4.1891 -1.4410 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6409 -1.6712 -0.0221 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5573 -11.5009 -3.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7356 -3.9444 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6274 -3.4020 -1.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4016 -2.4582 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 -1.9158 -1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -5.6031 -1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2468 -5.9924 -2.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2628 -0.3277 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 -7.4430 -2.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2768 0.7163 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1616 -9.7291 -3.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7853 -8.4050 -3.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4092 -10.1178 -2.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9004 -7.8171 -2.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4644 -10.9927 -3.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7231 2.0172 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2799 -9.1448 -2.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4700 -12.0883 -3.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6850 0.6204 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 3.1466 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4535 1.7428 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8872 3.0114 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1823 -4.5293 -0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4062 -4.2398 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 -3.7092 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1591 -3.5713 -2.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1301 -2.2889 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2282 -2.1511 -0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6228 -1.6204 -2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2113 -1.3310 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6028 -5.7562 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9363 -6.2219 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 -5.8394 -3.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0966 -5.3736 -3.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8126 -8.1171 -3.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5535 -11.1519 -3.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2393 -10.9468 -4.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2533 -9.4294 -2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3552 -11.9824 -2.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1559 -0.3515 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0628 4.1279 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5291 1.6454 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5187 3.8876 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 6 1 0 0 0 0 2 22 1 0 0 0 0 3 24 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 14 2 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 7 45 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 16 22 1 0 0 0 0 16 25 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 41 1 0 0 0 0 19 23 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 26 2 0 0 0 0 23 44 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > ZIPRASIDONE > 808 $$$$ edesign 77 81 0 0 0 0 0 0 0 0 0 8.2984 -6.2687 3.6719 Cl 0 0 0 0 0 0 0 0 0 0.0581 2.3995 0.2064 S 0 0 0 0 0 0 0 0 0 -3.5565 0.4490 -1.9060 O 0 0 0 0 0 0 0 0 0 -2.2307 -0.8600 -0.7175 O 0 0 0 0 0 0 0 0 0 0.4902 4.9652 -1.0957 O 0 0 0 0 0 0 0 0 0 5.6189 -4.2591 -0.1302 N 0 0 0 0 0 0 0 0 0 -1.7556 0.7111 1.3647 C 0 0 0 0 0 0 0 0 0 -2.2133 -0.4946 2.1879 C 0 0 0 0 0 0 0 0 0 -2.1865 0.8981 2.8208 C 0 0 0 0 0 0 0 0 0 -0.2628 0.8257 1.0495 C 0 0 0 0 0 0 0 0 0 -2.7013 1.2237 0.2767 C 0 0 0 0 0 0 0 0 0 -2.8120 0.1944 -0.8184 C 0 0 0 0 0 0 0 0 0 1.8508 2.2668 -0.0369 C 0 0 0 0 0 0 0 0 0 2.3817 3.5696 -0.6383 C 0 0 0 0 0 0 0 0 0 2.1474 1.1237 -0.9731 C 0 0 0 0 0 0 0 0 0 2.1927 4.7089 0.3652 C 0 0 0 0 0 0 0 0 0 2.9296 0.0706 -0.5468 C 0 0 0 0 0 0 0 0 0 1.6298 1.1305 -2.2562 C 0 0 0 0 0 0 0 0 0 2.8079 5.9699 -0.1846 C 0 0 0 0 0 0 0 0 0 2.1267 6.7172 -1.1275 C 0 0 0 0 0 0 0 0 0 3.2031 -0.9887 -1.4163 C 0 0 0 0 0 0 0 0 0 1.8960 0.0847 -3.1228 C 0 0 0 0 0 0 0 0 0 0.7690 6.2707 -1.6054 C 0 0 0 0 0 0 0 0 0 4.0506 6.3824 0.2578 C 0 0 0 0 0 0 0 0 0 2.6810 -0.9722 -2.7128 C 0 0 0 0 0 0 0 0 0 2.6908 7.8739 -1.6316 C 0 0 0 0 0 0 0 0 0 4.6150 7.5393 -0.2466 C 0 0 0 0 0 0 0 0 0 4.0382 -2.1171 -0.9687 C 0 0 0 0 0 0 0 0 0 0.7529 6.2352 -3.1349 C 0 0 0 0 0 0 0 0 0 -0.2948 7.2508 -1.1068 C 0 0 0 0 0 0 0 0 0 3.9364 8.2835 -1.1932 C 0 0 0 0 0 0 0 0 0 4.2992 -3.1340 -1.8075 C 0 0 0 0 0 0 0 0 0 5.1334 -4.2613 -1.3604 C 0 0 0 0 0 0 0 0 0 5.3978 -5.3183 -2.2513 C 0 0 0 0 0 0 0 0 0 6.3803 -5.2617 0.3153 C 0 0 0 0 0 0 0 0 0 6.1687 -6.3664 -1.8489 C 0 0 0 0 0 0 0 0 0 6.6817 -6.3549 -0.5356 C 0 0 0 0 0 0 0 0 0 6.8935 -5.2522 1.6247 C 0 0 0 0 0 0 0 0 0 7.4837 -7.4034 -0.0592 C 0 0 0 0 0 0 0 0 0 7.6678 -6.2872 2.0546 C 0 0 0 0 0 0 0 0 0 7.9640 -7.3600 1.2144 C 0 0 0 0 0 0 0 0 0 -3.1881 -0.9227 1.9543 H 0 0 0 0 0 0 0 0 0 -1.4509 -1.2062 2.5049 H 0 0 0 0 0 0 0 0 0 -1.4065 1.1027 3.5542 H 0 0 0 0 0 0 0 0 0 -3.1438 1.3862 3.0036 H 0 0 0 0 0 0 0 0 0 0.0367 0.0001 0.4039 H 0 0 0 0 0 0 0 0 0 0.3084 0.7874 1.9770 H 0 0 0 0 0 0 0 0 0 -3.6865 1.4039 0.7070 H 0 0 0 0 0 0 0 0 0 -2.3098 2.1533 -0.1366 H 0 0 0 0 0 0 0 0 0 2.3352 2.0856 0.9226 H 0 0 0 0 0 0 0 0 0 3.4417 3.4588 -0.8668 H 0 0 0 0 0 0 0 0 0 1.8346 3.7968 -1.5533 H 0 0 0 0 0 0 0 0 0 -3.6275 -0.2115 -2.6087 H 0 0 0 0 0 0 0 0 0 1.1283 4.8689 0.5370 H 0 0 0 0 0 0 0 0 0 2.6774 4.4484 1.3061 H 0 0 0 0 0 0 0 0 0 3.3299 0.0648 0.4562 H 0 0 0 0 0 0 0 0 0 1.0146 1.9558 -2.5830 H 0 0 0 0 0 0 0 0 0 1.4882 0.0967 -4.1228 H 0 0 0 0 0 0 0 0 0 4.5806 5.8012 0.9979 H 0 0 0 0 0 0 0 0 0 2.8886 -1.7872 -3.3904 H 0 0 0 0 0 0 0 0 0 2.1587 8.4577 -2.3681 H 0 0 0 0 0 0 0 0 0 5.5860 7.8618 0.0994 H 0 0 0 0 0 0 0 0 0 -0.2496 5.9853 -3.4820 H 0 0 0 0 0 0 0 0 0 1.0392 7.2123 -3.5241 H 0 0 0 0 0 0 0 0 0 1.4579 5.4827 -3.4883 H 0 0 0 0 0 0 0 0 0 -0.2235 7.3441 -0.0232 H 0 0 0 0 0 0 0 0 0 -0.1346 8.2259 -1.5668 H 0 0 0 0 0 0 0 0 0 -1.2842 6.8806 -1.3753 H 0 0 0 0 0 0 0 0 0 4.4405 -2.1270 0.0335 H 0 0 0 0 0 0 0 0 0 4.3773 9.1872 -1.5872 H 0 0 0 0 0 0 0 0 0 -0.3851 4.7180 -1.4241 H 0 0 0 0 0 0 0 0 0 3.8969 -3.1241 -2.8097 H 0 0 0 0 0 0 0 0 0 4.9901 -5.2985 -3.2512 H 0 0 0 0 0 0 0 0 0 6.3818 -7.1861 -2.5191 H 0 0 0 0 0 0 0 0 0 6.6747 -4.4275 2.2868 H 0 0 0 0 0 0 0 0 0 7.7187 -8.2408 -0.6995 H 0 0 0 0 0 0 0 0 0 8.5808 -8.1681 1.5791 H 0 0 0 0 0 0 0 0 0 1 40 1 0 2 0 0 2 10 1 0 2 0 0 2 13 1 0 2 0 0 3 12 1 0 2 0 0 3 53 1 0 2 0 0 4 12 2 0 2 0 0 5 23 1 0 2 0 0 5 71 1 0 2 0 0 6 33 2 0 2 0 0 6 35 1 0 2 0 0 7 8 1 0 2 0 0 7 9 1 0 2 0 0 7 10 1 0 2 0 0 7 11 1 0 2 0 0 8 9 1 0 2 0 0 8 42 1 0 2 0 0 8 43 1 0 2 0 0 9 44 1 0 2 0 0 9 45 1 0 2 0 0 10 46 1 0 2 0 0 10 47 1 0 2 0 0 11 12 1 0 2 0 0 11 48 1 0 2 0 0 11 49 1 0 2 0 0 13 14 1 0 2 0 0 13 15 1 0 2 0 0 13 50 1 0 2 0 0 14 16 1 0 2 0 0 14 51 1 0 2 0 0 14 52 1 0 2 0 0 15 17 1 0 2 0 0 15 18 2 0 2 0 0 16 19 1 0 2 0 0 16 54 1 0 2 0 0 16 55 1 0 2 0 0 17 21 2 0 2 0 0 17 56 1 0 2 0 0 18 22 1 0 2 0 0 18 57 1 0 2 0 0 19 20 1 0 2 0 0 19 24 2 0 2 0 0 20 23 1 0 2 0 0 20 26 2 0 2 0 0 21 25 1 0 2 0 0 21 28 1 0 2 0 0 22 25 2 0 2 0 0 22 58 1 0 2 0 0 23 29 1 0 2 0 0 23 30 1 0 2 0 0 24 27 1 0 2 0 0 24 59 1 0 2 0 0 25 60 1 0 2 0 0 26 31 1 0 2 0 0 26 61 1 0 2 0 0 27 31 2 0 2 0 0 27 62 1 0 2 0 0 28 32 2 0 2 0 0 28 69 1 0 2 0 0 29 63 1 0 2 0 0 29 64 1 0 2 0 0 29 65 1 0 2 0 0 30 66 1 0 2 0 0 30 67 1 0 2 0 0 30 68 1 0 2 0 0 31 70 1 0 2 0 0 32 33 1 0 2 0 0 32 72 1 0 2 0 0 33 34 1 0 2 0 0 34 36 2 0 2 0 0 34 73 1 0 2 0 0 35 37 2 0 2 0 0 35 38 1 0 2 0 0 36 37 1 0 2 0 0 36 74 1 0 2 0 0 37 39 1 0 2 0 0 38 40 2 0 2 0 0 38 75 1 0 2 0 0 39 41 2 0 2 0 0 39 76 1 0 2 0 0 40 41 1 0 2 0 0 41 77 1 0 2 0 0 M END > MONTELUKAST > 809 $$$$ edesign 49 50 0 0 0 0 0 0 0 0 0 0.2860 1.5553 -0.1339 O 0 0 0 0 0 0 0 0 0 -4.2735 -4.3078 3.3833 O 0 0 0 0 0 0 0 0 0 2.7918 -2.0551 -4.5892 O 0 0 0 0 0 0 0 0 0 -1.6690 -2.5522 -3.1459 O 0 0 0 0 0 0 0 0 0 0.0650 0.0730 2.3441 N 0 0 0 0 0 0 0 0 0 0.3780 -3.1493 -3.7589 N 0 0 0 0 0 0 0 0 0 0.7352 -0.4731 3.5318 C 0 0 0 0 0 0 0 0 0 -0.2669 -0.5689 4.6840 C 0 0 0 0 0 0 0 0 0 0.8194 -0.4036 1.1771 C 0 0 0 0 0 0 0 0 0 0.1720 0.1312 -0.1018 C 0 0 0 0 0 0 0 0 0 1.8891 0.4473 3.9346 C 0 0 0 0 0 0 0 0 0 -1.3387 -1.5693 4.3356 C 0 0 0 0 0 0 0 0 0 0.8700 -0.4558 -1.3015 C 0 0 0 0 0 0 0 0 0 0.3063 -1.5244 -1.9725 C 0 0 0 0 0 0 0 0 0 -1.1759 -2.9005 4.6721 C 0 0 0 0 0 0 0 0 0 -2.4858 -1.1535 3.6853 C 0 0 0 0 0 0 0 0 0 2.0700 0.0798 -1.7317 C 0 0 0 0 0 0 0 0 0 0.9474 -2.0655 -3.0773 C 0 0 0 0 0 0 0 0 0 2.7147 -0.4541 -2.8319 C 0 0 0 0 0 0 0 0 0 -2.1571 -3.8195 4.3543 C 0 0 0 0 0 0 0 0 0 -3.4700 -2.0686 3.3653 C 0 0 0 0 0 0 0 0 0 2.1589 -1.5288 -3.5069 C 0 0 0 0 0 0 0 0 0 -3.3067 -3.4057 3.6970 C 0 0 0 0 0 0 0 0 0 -0.9524 -3.3574 -3.7021 C 0 0 0 0 0 0 0 0 0 -5.3138 -3.5851 2.7219 C 0 0 0 0 0 0 0 0 0 1.1243 -1.4657 3.3052 H 0 0 0 0 0 0 0 0 0 0.2494 -0.8897 5.5888 H 0 0 0 0 0 0 0 0 0 -0.7218 0.4073 4.8519 H 0 0 0 0 0 0 0 0 0 1.8480 -0.0485 1.2396 H 0 0 0 0 0 0 0 0 0 0.8117 -1.4935 1.1600 H 0 0 0 0 0 0 0 0 0 -0.8444 -0.3616 2.2988 H 0 0 0 0 0 0 0 0 0 -0.8811 -0.1495 -0.1208 H 0 0 0 0 0 0 0 0 0 2.3864 0.0421 4.8159 H 0 0 0 0 0 0 0 0 0 2.6030 0.5156 3.1138 H 0 0 0 0 0 0 0 0 0 1.5000 1.4400 4.1612 H 0 0 0 0 0 0 0 0 0 -0.6330 -1.9384 -1.6366 H 0 0 0 0 0 0 0 0 0 -0.2806 -3.2222 5.1834 H 0 0 0 0 0 0 0 0 0 -2.6127 -0.1124 3.4275 H 0 0 0 0 0 0 0 0 0 2.5046 0.9178 -1.2070 H 0 0 0 0 0 0 0 0 0 1.2308 1.7605 -0.1157 H 0 0 0 0 0 0 0 0 0 3.6519 -0.0334 -3.1653 H 0 0 0 0 0 0 0 0 0 -2.0293 -4.8592 4.6170 H 0 0 0 0 0 0 0 0 0 -4.3660 -1.7432 2.8576 H 0 0 0 0 0 0 0 0 0 0.9414 -3.7498 -4.2717 H 0 0 0 0 0 0 0 0 0 2.4662 -1.5762 -5.3636 H 0 0 0 0 0 0 0 0 0 -1.3804 -4.2411 -4.1518 H 0 0 0 0 0 0 0 0 0 -6.1161 -4.2709 2.4495 H 0 0 0 0 0 0 0 0 0 -5.7036 -2.8168 3.3896 H 0 0 0 0 0 0 0 0 0 -4.9153 -3.1165 1.8221 H 0 0 0 0 0 0 0 0 0 1 10 1 0 2 0 0 1 40 1 0 2 0 0 2 23 1 0 2 0 0 2 25 1 0 2 0 0 3 22 1 0 2 0 0 3 45 1 0 2 0 0 4 24 2 0 2 0 0 5 7 1 0 2 0 0 5 9 1 0 2 0 0 5 31 1 0 2 0 0 6 18 1 0 2 0 0 6 24 1 0 2 0 0 6 44 1 0 2 0 0 7 8 1 0 2 0 0 7 11 1 0 2 0 0 7 26 1 0 2 0 0 8 12 1 0 2 0 0 8 27 1 0 2 0 0 8 28 1 0 2 0 0 9 10 1 0 2 0 0 9 29 1 0 2 0 0 9 30 1 0 2 0 0 10 13 1 0 2 0 0 10 32 1 0 2 0 0 11 33 1 0 2 0 0 11 34 1 0 2 0 0 11 35 1 0 2 0 0 12 15 2 0 2 0 0 12 16 1 0 2 0 0 13 14 2 0 2 0 0 13 17 1 0 2 0 0 14 18 1 0 2 0 0 14 36 1 0 2 0 0 15 20 1 0 2 0 0 15 37 1 0 2 0 0 16 21 2 0 2 0 0 16 38 1 0 2 0 0 17 19 2 0 2 0 0 17 39 1 0 2 0 0 18 22 2 0 2 0 0 19 22 1 0 2 0 0 19 41 1 0 2 0 0 20 23 2 0 2 0 0 20 42 1 0 2 0 0 21 23 1 0 2 0 0 21 43 1 0 2 0 0 24 46 1 0 2 0 0 25 47 1 0 2 0 0 25 48 1 0 2 0 0 25 49 1 0 2 0 0 M END > FORMOTEROL > 810 $$$$ edesign 71 73 0 0 0 0 0 0 0 0 0 -1.0102 1.9794 -2.7138 S 0 0 0 0 0 0 0 0 0 -4.4958 3.3272 -2.3758 O 0 0 0 0 0 0 0 0 0 -6.8012 4.1167 -0.7037 O 0 0 0 0 0 0 0 0 0 -4.8186 3.2567 -0.2422 O 0 0 0 0 0 0 0 0 0 -1.2615 2.4364 -1.3920 O 0 0 0 0 0 0 0 0 0 -0.8716 0.6194 -3.1014 O 0 0 0 0 0 0 0 0 0 -3.7904 5.3754 -1.8970 N 0 0 0 0 0 0 0 0 0 -2.2390 2.5888 -3.6418 N 0 0 0 0 0 0 0 0 0 0.2282 1.7317 -5.3444 N 0 0 0 0 0 0 0 0 0 -1.1929 4.8254 -8.2429 N 0 0 0 0 0 0 0 0 0 -1.1586 7.1420 -8.3582 N 0 0 0 0 0 0 0 0 0 0.2463 5.8275 -9.7613 N 0 0 0 0 0 0 0 0 0 -3.2683 7.2710 0.1363 C 0 0 0 0 0 0 0 0 0 -4.0734 6.0062 0.4432 C 0 0 0 0 0 0 0 0 0 -4.7866 5.5384 -0.8294 C 0 0 0 0 0 0 0 0 0 -2.2096 6.9592 -0.9239 C 0 0 0 0 0 0 0 0 0 -2.9016 6.5021 -2.2119 C 0 0 0 0 0 0 0 0 0 -2.5769 4.0123 -3.5667 C 0 0 0 0 0 0 0 0 0 -3.6901 4.2125 -2.5709 C 0 0 0 0 0 0 0 0 0 -4.2082 8.3592 -0.3866 C 0 0 0 0 0 0 0 0 0 -5.4696 4.2203 -0.5702 C 0 0 0 0 0 0 0 0 0 -3.0301 4.5022 -4.9435 C 0 0 0 0 0 0 0 0 0 2.0075 1.8965 -7.0014 C 0 0 0 0 0 0 0 0 0 2.7094 3.0558 -6.2880 C 0 0 0 0 0 0 0 0 0 0.9636 2.5759 -4.5168 C 0 0 0 0 0 0 0 0 0 2.1288 3.2118 -4.9038 C 0 0 0 0 0 0 0 0 0 0.5021 2.0438 -6.7449 C 0 0 0 0 0 0 0 0 0 0.4775 2.7758 -3.2209 C 0 0 0 0 0 0 0 0 0 -1.8600 4.4170 -5.9257 C 0 0 0 0 0 0 0 0 0 2.2880 1.9642 -8.5040 C 0 0 0 0 0 0 0 0 0 2.8039 4.0271 -4.0081 C 0 0 0 0 0 0 0 0 0 1.1516 3.5891 -2.3373 C 0 0 0 0 0 0 0 0 0 -2.3132 4.9069 -7.3025 C 0 0 0 0 0 0 0 0 0 2.3202 4.2164 -2.7294 C 0 0 0 0 0 0 0 0 0 -0.7105 5.9118 -8.7777 C 0 0 0 0 0 0 0 0 0 -2.7796 7.6200 1.0459 H 0 0 0 0 0 0 0 0 0 -3.4010 5.2227 0.7923 H 0 0 0 0 0 0 0 0 0 -4.8118 6.2233 1.2151 H 0 0 0 0 0 0 0 0 0 -5.5249 6.2822 -1.1289 H 0 0 0 0 0 0 0 0 0 -1.6213 7.8545 -1.1249 H 0 0 0 0 0 0 0 0 0 -1.5547 6.1666 -0.5618 H 0 0 0 0 0 0 0 0 0 -2.1519 6.1846 -2.9366 H 0 0 0 0 0 0 0 0 0 -3.4862 7.3245 -2.6242 H 0 0 0 0 0 0 0 0 0 -1.7004 4.5776 -3.2503 H 0 0 0 0 0 0 0 0 0 -4.9616 8.5823 0.3688 H 0 0 0 0 0 0 0 0 0 -3.6350 9.2601 -0.6053 H 0 0 0 0 0 0 0 0 0 -4.6976 8.0103 -1.2960 H 0 0 0 0 0 0 0 0 0 -3.8496 3.8779 -5.2997 H 0 0 0 0 0 0 0 0 0 -3.3670 5.5361 -4.8685 H 0 0 0 0 0 0 0 0 0 2.3604 0.9465 -6.6002 H 0 0 0 0 0 0 0 0 0 -2.7350 2.0032 -4.2350 H 0 0 0 0 0 0 0 0 0 3.7763 2.8452 -6.2138 H 0 0 0 0 0 0 0 0 0 2.5576 3.9759 -6.8523 H 0 0 0 0 0 0 0 0 0 -0.0467 1.3545 -7.3866 H 0 0 0 0 0 0 0 0 0 0.1940 3.0674 -6.9578 H 0 0 0 0 0 0 0 0 0 -1.0406 5.0413 -5.5695 H 0 0 0 0 0 0 0 0 0 -1.5231 3.3831 -6.0007 H 0 0 0 0 0 0 0 0 0 0.5714 0.7966 -5.1832 H 0 0 0 0 0 0 0 0 0 3.3519 1.8080 -8.6823 H 0 0 0 0 0 0 0 0 0 1.7163 1.1898 -9.0156 H 0 0 0 0 0 0 0 0 0 1.9956 2.9429 -8.8844 H 0 0 0 0 0 0 0 0 0 3.7161 4.5179 -4.3136 H 0 0 0 0 0 0 0 0 0 0.7678 3.7370 -1.3387 H 0 0 0 0 0 0 0 0 0 -2.6501 5.9408 -7.2275 H 0 0 0 0 0 0 0 0 0 -3.1327 4.2827 -7.6586 H 0 0 0 0 0 0 0 0 0 2.8525 4.8522 -2.0373 H 0 0 0 0 0 0 0 0 0 -7.2395 3.2710 -0.5374 H 0 0 0 0 0 0 0 0 0 -1.7532 7.2070 -7.5946 H 0 0 0 0 0 0 0 0 0 -0.8802 7.9449 -8.8259 H 0 0 0 0 0 0 0 0 0 0.6053 6.6360 -10.1593 H 0 0 0 0 0 0 0 0 0 0.5625 4.9595 -10.0573 H 0 0 0 0 0 0 0 0 0 1 5 2 0 2 0 0 1 6 2 0 2 0 0 1 8 1 0 2 0 0 1 28 1 0 2 0 0 2 19 2 0 2 0 0 3 21 1 0 2 0 0 3 67 1 0 2 0 0 4 21 2 0 2 0 0 7 15 1 0 2 0 0 7 17 1 0 2 0 0 7 19 1 0 2 0 0 18 8 1 0 2 0 0 8 51 1 0 2 0 0 9 25 1 0 2 0 0 9 27 1 0 2 0 0 9 58 1 0 2 0 0 10 33 1 0 2 0 0 10 35 2 0 2 0 0 11 35 1 0 2 0 0 11 68 1 0 2 0 0 11 69 1 0 2 0 0 12 35 1 0 2 0 0 12 70 1 0 2 0 0 12 71 1 0 2 0 0 13 14 1 0 2 0 0 13 16 1 0 2 0 0 13 20 1 0 2 0 0 13 36 1 0 2 0 0 14 15 1 0 2 0 0 14 37 1 0 2 0 0 14 38 1 0 2 0 0 15 21 1 0 2 0 0 15 39 1 0 2 0 0 16 17 1 0 2 0 0 16 40 1 0 2 0 0 16 41 1 0 2 0 0 17 42 1 0 2 0 0 17 43 1 0 2 0 0 18 19 1 0 2 0 0 18 22 1 0 2 0 0 18 44 1 0 2 0 0 20 45 1 0 2 0 0 20 46 1 0 2 0 0 20 47 1 0 2 0 0 22 29 1 0 2 0 0 22 48 1 0 2 0 0 22 49 1 0 2 0 0 23 24 1 0 2 0 0 23 27 1 0 2 0 0 23 30 1 0 2 0 0 23 50 1 0 2 0 0 24 26 1 0 2 0 0 24 52 1 0 2 0 0 24 53 1 0 2 0 0 25 26 2 0 2 0 0 25 28 1 0 2 0 0 26 31 1 0 2 0 0 27 54 1 0 2 0 0 27 55 1 0 2 0 0 28 32 2 0 2 0 0 29 33 1 0 2 0 0 29 56 1 0 2 0 0 29 57 1 0 2 0 0 30 59 1 0 2 0 0 30 60 1 0 2 0 0 30 61 1 0 2 0 0 31 34 2 0 2 0 0 31 62 1 0 2 0 0 32 34 1 0 2 0 0 32 63 1 0 2 0 0 33 64 1 0 2 0 0 33 65 1 0 2 0 0 34 66 1 0 2 0 0 M END > ARGATROBAN > 811 $$$$ edesign 28 28 0 0 0 0 0 0 0 0999 V2000 -0.0198 1.6058 0.0109 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5833 1.5627 1.5237 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.1819 1.7203 2.6684 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4907 2.1630 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3762 2.1871 2.7781 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5622 -0.0424 1.6472 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7356 2.0960 -1.1881 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2623 1.9519 0.2676 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 4.9382 2.6937 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 2.1937 1.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 3.7235 1.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 4.2451 1.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1673 4.4946 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1876 4.4813 2.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4674 4.9743 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0710 5.1865 1.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 4.0846 0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4040 4.0750 2.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 2.0528 3.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6705 4.3189 -0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6906 4.2893 3.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4610 -0.2729 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9207 1.8212 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9022 1.9103 3.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4840 -0.3347 1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0018 5.1796 -0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0836 5.5601 1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 8 2 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 9 2 0 0 0 0 2 11 1 0 0 0 0 3 11 1 0 0 0 0 3 20 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 10 15 1 0 0 0 0 10 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 M END > RISEDRONATE > 812 $$$$ edesign 38 38 0 0 0 0 0 0 0 0999 -0.0167 1.3775 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 -0.6801 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1757 2.0861 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3877 -4.1721 1.4035 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3980 0.0241 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5287 -4.6002 2.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3846 1.4052 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3707 -2.7032 1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2253 -2.1870 -0.0214 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1599 3.4450 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3315 2.1138 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 -2.6462 -0.8072 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4054 1.1710 0.0198 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3463 -4.0741 3.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5535 -6.1287 2.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8329 -4.0439 3.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9260 -0.5563 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2336 -4.4496 0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3387 -0.5063 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3144 1.9547 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5304 -2.3529 2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3019 -2.3313 1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2941 -2.5588 -0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1653 3.7198 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 2.7348 0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4016 2.7445 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1290 -2.2959 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2261 1.6823 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5829 -4.4705 3.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4508 -4.3919 4.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3285 -2.9853 3.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3959 -6.5035 2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6581 -6.4464 3.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6244 -6.5250 2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8152 -2.9551 3.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9374 -4.3617 4.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6752 -4.4187 2.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 1 12 1 0 0 0 0 2 3 2 0 0 0 0 2 18 1 0 0 0 0 3 10 1 0 0 0 0 3 6 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 6 8 2 0 0 0 0 6 20 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 13 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 M END > LEVALBUTEROL > 813 $$$$ edesign 69 74 0 0 0 0 0 0 0 0999 V2000 11.7670 -5.0152 4.2786 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2431 -4.3194 2.8217 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3320 -6.3119 -0.8433 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5597 -8.1953 -1.6291 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6620 -2.9217 -5.1318 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1394 -4.4341 -6.6460 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2717 -6.1764 -2.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8866 -7.5605 -0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7728 -7.3974 -2.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7955 -5.3005 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7867 -8.1272 0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4016 -5.3453 -4.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5845 -5.1544 -3.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5960 -7.5729 -4.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9063 -6.5646 -4.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7329 -4.2601 -5.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2925 -5.3956 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3638 -7.9340 1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0622 -8.8788 -4.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0513 -2.2446 -6.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3528 -3.2295 -7.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1144 -4.7035 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8393 -6.1701 1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 -8.4015 2.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2452 -2.3200 -3.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0429 -5.5696 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4859 -4.7863 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2093 -6.2607 1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1809 -0.9018 -6.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7817 -2.8417 -8.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5149 -5.6631 0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6052 -0.5374 -7.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9040 -1.5047 -8.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1321 -5.3131 1.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2948 -6.1031 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5191 -5.4067 1.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6661 -6.1893 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2753 -5.8401 0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3182 -4.8499 3.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5280 -4.3085 -0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3251 -5.4711 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0246 -9.1906 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4900 -7.6112 1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9676 -4.2153 -2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7668 -6.7056 -6.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0954 -6.8791 1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6696 -8.5183 0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9744 -8.8330 -4.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4651 -9.0583 -5.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 -9.6898 -3.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6818 -4.0974 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1926 -6.7046 1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9864 -7.8172 3.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2785 -8.2639 3.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5605 -9.4564 2.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0942 -2.2871 -3.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8839 -1.3074 -4.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4474 -2.9177 -3.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1265 -4.2459 -1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6350 -6.8653 2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9497 -0.1435 -5.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0164 -3.5890 -9.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7052 0.5083 -8.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2352 -1.2060 -9.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8274 -6.3773 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0004 -5.1396 2.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2675 -6.5319 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3487 -5.9115 1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2334 -4.7115 5.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 1 69 1 0 0 0 0 2 39 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 5 25 1 0 0 0 0 6 16 2 0 0 0 0 6 21 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 18 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 45 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 27 1 0 0 0 0 22 51 1 0 0 0 0 23 28 2 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 31 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 32 1 0 0 0 0 29 61 1 0 0 0 0 30 33 1 0 0 0 0 30 62 1 0 0 0 0 31 34 1 0 0 0 0 31 35 2 0 0 0 0 32 33 2 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 34 36 2 0 0 0 0 34 39 1 0 0 0 0 35 37 1 0 0 0 0 35 65 1 0 0 0 0 36 38 1 0 0 0 0 36 66 1 0 0 0 0 37 38 2 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 M END > TELMISARTAN > 814 $$$$ edesign 38 40 0 0 0 0 0 0 0 0999 V2000 -0.0182 3.1735 -1.2268 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1479 1.4068 0.1089 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4449 -3.0663 1.9541 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7019 -3.3370 3.1078 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6247 -3.4647 1.1721 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7151 -5.3650 4.4998 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7772 -1.8680 0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 0.0255 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1287 -2.4257 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6011 -0.4902 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 2.2355 1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6703 -2.7177 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7640 -0.8290 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7001 -3.5804 2.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5906 -2.1940 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0976 -2.3127 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1570 1.9739 -1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5551 2.3259 1.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7224 -4.1730 3.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3635 -2.8516 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4485 -3.9824 3.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3397 1.1175 -2.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8336 -4.8377 4.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4524 0.1723 0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3365 3.2352 1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 1.7879 2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8016 -3.7844 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7537 -0.4250 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4452 -2.8526 0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8786 -1.8137 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7087 2.9424 2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9501 1.3261 1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0726 2.7734 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1298 -2.7716 -0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1355 -4.3203 4.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 1.7497 -3.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4765 0.3980 -2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2886 0.5854 -2.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 4 21 2 0 0 0 0 5 14 1 0 0 0 0 5 20 2 0 0 0 0 6 23 3 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 16 2 0 0 0 0 10 24 1 0 0 0 0 11 18 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 15 2 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 19 2 0 0 0 0 15 29 1 0 0 0 0 16 20 1 0 0 0 0 16 30 1 0 0 0 0 17 22 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > ZALEPLON > 815 $$$$ edesign 54 57 0 0 0 0 0 0 0 0999 V2000 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7295 4.7078 0.3125 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8063 -4.9093 1.0823 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7939 -6.1227 0.6442 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8354 -4.8769 -1.0485 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8116 -6.0995 -0.6429 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2523 3.0969 -0.0313 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7933 -4.4909 2.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0247 -5.0548 3.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5267 -5.0179 3.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0111 -4.6178 4.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5131 -4.5809 4.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7446 -5.1448 5.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8275 -4.0999 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8479 -2.5931 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4126 -2.0635 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8931 3.6073 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2207 5.0779 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9183 2.6712 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5060 5.3132 0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2789 1.8355 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5769 3.1902 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 4.3502 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6193 1.3152 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3027 0.8993 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8086 -3.4023 2.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9270 -4.6793 2.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0094 -6.1433 3.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5114 -6.1064 3.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6494 -4.6161 2.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0264 -3.5293 4.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8884 -5.0195 5.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6108 -4.9564 5.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5285 -3.4924 4.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7349 -4.8335 6.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7293 -6.2333 5.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3751 -2.2320 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3581 -2.2415 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8854 -2.4246 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9024 -2.4150 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 -0.1726 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9435 -0.1821 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3589 5.4221 -1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4025 5.6309 0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 6.3348 0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3084 5.1630 1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7796 3.9186 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9518 2.4830 -0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4161 0.5863 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 -0.1553 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 23 1 0 0 0 0 2 25 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 14 2 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 7 52 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 51 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > CILOSTAZOL > 816 $$$$ edesign 46 47 0 0 0 0 0 0 0 0 0 0.5171 1.0518 0.6123 O 0 0 0 0 0 0 0 0 0 -1.0718 -2.9657 -0.8069 O 0 0 0 0 0 0 0 0 0 -1.2021 -2.9296 1.3988 O 0 0 0 0 0 0 0 0 0 -2.0672 -4.5303 -3.0426 N 0 0 0 0 0 0 0 0 0 0.4276 -0.3708 0.5107 C 0 0 0 0 0 0 0 0 0 1.2436 -0.8783 -0.6960 C 0 0 0 0 0 0 0 0 0 1.0984 -1.0448 1.7334 C 0 0 0 0 0 0 0 0 0 2.6261 -1.2812 -0.1537 C 0 0 0 0 0 0 0 0 0 2.6020 -1.0043 1.3638 C 0 0 0 0 0 0 0 0 0 -1.0340 -0.8068 0.3903 C 0 0 0 0 0 0 0 0 0 -1.8127 -0.2851 1.5704 C 0 0 0 0 0 0 0 0 0 -1.1088 -2.3117 0.3647 C 0 0 0 0 0 0 0 0 0 -2.8824 0.5673 1.3704 C 0 0 0 0 0 0 0 0 0 -1.4608 -0.6635 2.8525 C 0 0 0 0 0 0 0 0 0 -1.0296 -4.4169 -0.8272 C 0 0 0 0 0 0 0 0 0 -3.5967 1.0458 2.4528 C 0 0 0 0 0 0 0 0 0 -2.1750 -0.1850 3.9350 C 0 0 0 0 0 0 0 0 0 -3.2415 0.6716 3.7353 C 0 0 0 0 0 0 0 0 0 -0.8746 -4.9025 -2.2698 C 0 0 0 0 0 0 0 0 0 -1.7139 -4.6767 -4.4609 C 0 0 0 0 0 0 0 0 0 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-5.2997 -3.2927 H 0 0 0 0 0 0 0 0 0 -2.7314 -6.5231 -3.0762 H 0 0 0 0 0 0 0 0 0 -3.2912 -5.5650 -1.6843 H 0 0 0 0 0 0 0 0 0 1 5 1 0 2 0 0 1 31 1 0 2 0 0 2 12 1 0 2 0 0 2 15 1 0 2 0 0 3 12 2 0 2 0 0 4 19 1 0 2 0 0 4 20 1 0 2 0 0 4 21 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 10 1 0 2 0 0 6 8 1 0 2 0 0 6 22 1 0 2 0 0 6 23 1 0 2 0 0 7 9 1 0 2 0 0 7 24 1 0 2 0 0 7 25 1 0 2 0 0 8 9 1 0 2 0 0 8 26 1 0 2 0 0 8 27 1 0 2 0 0 9 28 1 0 2 0 0 9 29 1 0 2 0 0 10 11 1 0 2 0 0 10 12 1 0 2 0 0 10 30 1 0 2 0 0 11 13 2 0 2 0 0 11 14 1 0 2 0 0 13 16 1 0 2 0 0 13 32 1 0 2 0 0 14 17 2 0 2 0 0 14 33 1 0 2 0 0 15 19 1 0 2 0 0 15 34 1 0 2 0 0 15 35 1 0 2 0 0 16 18 2 0 2 0 0 16 36 1 0 2 0 0 17 18 1 0 2 0 0 17 37 1 0 2 0 0 18 38 1 0 2 0 0 19 39 1 0 2 0 0 19 40 1 0 2 0 0 20 41 1 0 2 0 0 20 42 1 0 2 0 0 20 43 1 0 2 0 0 21 44 1 0 2 0 0 21 45 1 0 2 0 0 21 46 1 0 2 0 0 M END > CYCLOPENTOLATE > 817 $$$$ edesign 71 73 0 0 0 0 0 0 0 0 0 -1.0020 1.9249 -2.8644 S 0 0 0 0 0 0 0 0 0 -4.5542 3.1297 -2.5754 O 0 0 0 0 0 0 0 0 0 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2 19 2 0 2 0 0 3 21 1 0 2 0 0 3 67 1 0 2 0 0 4 21 2 0 2 0 0 7 15 1 0 2 0 0 7 17 1 0 2 0 0 7 19 1 0 2 0 0 18 8 1 0 2 0 0 8 51 1 0 2 0 0 9 25 1 0 2 0 0 9 27 1 0 2 0 0 9 58 1 0 2 0 0 10 33 1 0 2 0 0 10 35 2 0 2 0 0 11 35 1 0 2 0 0 11 68 1 0 2 0 0 11 69 1 0 2 0 0 12 35 1 0 2 0 0 12 70 1 0 2 0 0 12 71 1 0 2 0 0 13 14 1 0 2 0 0 13 16 1 0 2 0 0 13 20 1 0 2 0 0 13 36 1 0 2 0 0 14 15 1 0 2 0 0 14 37 1 0 2 0 0 14 38 1 0 2 0 0 15 21 1 0 2 0 0 15 39 1 0 2 0 0 16 17 1 0 2 0 0 16 40 1 0 2 0 0 16 41 1 0 2 0 0 17 42 1 0 2 0 0 17 43 1 0 2 0 0 18 19 1 0 2 0 0 18 22 1 0 2 0 0 18 44 1 0 2 0 0 20 45 1 0 2 0 0 20 46 1 0 2 0 0 20 47 1 0 2 0 0 22 29 1 0 2 0 0 22 48 1 0 2 0 0 22 49 1 0 2 0 0 23 24 1 0 2 0 0 23 27 1 0 2 0 0 23 30 1 0 2 0 0 23 50 1 0 2 0 0 24 26 1 0 2 0 0 24 52 1 0 2 0 0 24 53 1 0 2 0 0 25 26 2 0 2 0 0 25 28 1 0 2 0 0 26 31 1 0 2 0 0 27 54 1 0 2 0 0 27 55 1 0 2 0 0 28 32 2 0 2 0 0 29 33 1 0 2 0 0 29 56 1 0 2 0 0 29 57 1 0 2 0 0 30 59 1 0 2 0 0 30 60 1 0 2 0 0 30 61 1 0 2 0 0 31 34 2 0 2 0 0 31 62 1 0 2 0 0 32 34 1 0 2 0 0 32 63 1 0 2 0 0 33 64 1 0 2 0 0 33 65 1 0 2 0 0 34 66 1 0 2 0 0 M END > ARGATROBAN > 818 $$$$ edesign 50 50 0 0 0 0 0 0 0 0 0 2.2488 0.9532 -1.9157 O 0 0 0 0 0 0 0 0 0 2.8834 -1.1780 -1.8381 O 0 0 0 0 0 0 0 0 0 -0.8850 -9.5064 1.3809 C 0 0 0 0 0 0 0 0 0 0.0872 -10.6872 1.3379 C 0 0 0 0 0 0 0 0 0 1.4487 -10.1799 0.8474 C 0 0 0 0 0 0 0 0 0 -0.8468 -8.7583 0.0802 C 0 0 0 0 0 0 0 0 0 1.3158 -9.7752 -0.6223 C 0 0 0 0 0 0 0 0 0 0.1289 -8.8744 -0.8047 C 0 0 0 0 0 0 0 0 0 -2.3031 -10.0257 1.6260 C 0 0 0 0 0 0 0 0 0 -0.4889 -8.5645 2.5197 C 0 0 0 0 0 0 0 0 0 -1.9177 -7.8777 -0.2167 C 0 0 0 0 0 0 0 0 0 0.0444 -8.0567 -2.0677 C 0 0 0 0 0 0 0 0 0 -1.6662 -6.5720 -0.4951 C 0 0 0 0 0 0 0 0 0 -2.7192 -5.7164 -0.8656 C 0 0 0 0 0 0 0 0 0 -4.1265 -6.2481 -0.9537 C 0 0 0 0 0 0 0 0 0 -2.4667 -4.4054 -1.1451 C 0 0 0 0 0 0 0 0 0 -1.1565 -3.9104 -1.0631 C 0 0 0 0 0 0 0 0 0 -0.9037 -2.5980 -1.3429 C 0 0 0 0 0 0 0 0 0 0.4064 -2.1030 -1.2609 C 0 0 0 0 0 0 0 0 0 1.5347 -3.0197 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0 0 19 21 2 0 2 0 0 20 46 1 0 2 0 0 20 47 1 0 2 0 0 20 48 1 0 2 0 0 21 22 1 0 2 0 0 21 49 1 0 2 0 0 M END > ALITRETINOIN > 819 $$$$ edesign 87 91 0 0 0 0 0 0 0 0 0 -0.7426 8.3751 -1.2616 F 0 0 0 0 0 0 0 0 0 0.3651 8.2767 0.7340 F 0 0 0 0 0 0 0 0 0 -1.9191 8.2754 0.6942 F 0 0 0 0 0 0 0 0 0 -0.1542 1.5722 -0.0652 O 0 0 0 0 0 0 0 0 0 0.1473 1.6982 2.2424 O 0 0 0 0 0 0 0 0 0 -1.4615 -2.8893 1.2434 O 0 0 0 0 0 0 0 0 0 -0.7185 4.1002 3.4342 O 0 0 0 0 0 0 0 0 0 1.2933 1.7974 -2.0959 O 0 0 0 0 0 0 0 0 0 -0.9250 -2.9259 -3.8039 O 0 0 0 0 0 0 0 0 0 1.5397 -2.4609 -0.4059 O 0 0 0 0 0 0 0 0 0 2.7356 -3.0796 1.8356 O 0 0 0 0 0 0 0 0 0 2.1108 2.1387 -4.4829 O 0 0 0 0 0 0 0 0 0 0.0041 -2.3845 -6.1150 O 0 0 0 0 0 0 0 0 0 -0.7436 5.7852 -1.1225 O 0 0 0 0 0 0 0 0 0 2.0285 3.1696 -6.8173 O 0 0 0 0 0 0 0 0 0 2.8506 -3.4540 4.0105 O 0 0 0 0 0 0 0 0 0 -0.7820 5.6067 1.0885 N 0 0 0 0 0 0 0 0 0 0.1534 0.1797 -0.1551 C 0 0 0 0 0 0 0 0 0 -0.6618 -2.1073 0.3540 C 0 0 0 0 0 0 0 0 0 -0.8807 -0.6164 0.6378 C 0 0 0 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1.7738 -8.5817 C 0 0 0 0 0 0 0 0 0 0.6921 0.5825 -9.0056 C 0 0 0 0 0 0 0 0 0 3.4178 -3.4053 2.9448 C 0 0 0 0 0 0 0 0 0 4.8913 -3.7102 2.8608 C 0 0 0 0 0 0 0 0 0 5.4222 -4.0490 4.2552 C 0 0 0 0 0 0 0 0 0 2.2418 3.9598 -7.9887 C 0 0 0 0 0 0 0 0 0 6.9181 -4.3586 4.1700 C 0 0 0 0 0 0 0 0 0 7.4490 -4.6974 5.5643 C 0 0 0 0 0 0 0 0 0 1.1431 0.0026 0.2659 H 0 0 0 0 0 0 0 0 0 -0.7551 -0.4229 1.7032 H 0 0 0 0 0 0 0 0 0 -1.8845 -0.3267 0.3271 H 0 0 0 0 0 0 0 0 0 -0.7816 -3.4025 -1.3560 H 0 0 0 0 0 0 0 0 0 -2.1561 -2.2902 -1.1789 H 0 0 0 0 0 0 0 0 0 1.6822 1.7413 0.8646 H 0 0 0 0 0 0 0 0 0 -1.3585 3.8199 0.1499 H 0 0 0 0 0 0 0 0 0 1.2651 4.0496 1.6970 H 0 0 0 0 0 0 0 0 0 1.0740 3.9468 -0.0713 H 0 0 0 0 0 0 0 0 0 -2.4510 3.8222 2.3418 H 0 0 0 0 0 0 0 0 0 -1.7325 1.6362 1.3947 H 0 0 0 0 0 0 0 0 0 -1.2921 -3.8169 1.0291 H 0 0 0 0 0 0 0 0 0 -0.7973 6.0490 1.9516 H 0 0 0 0 0 0 0 0 0 -1.3797 1.8510 4.4179 H 0 0 0 0 0 0 0 0 0 -2.9340 1.7111 3.5618 H 0 0 0 0 0 0 0 0 0 -1.7705 0.3647 3.5199 H 0 0 0 0 0 0 0 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44 74 1 0 2 0 0 45 75 1 0 2 0 0 46 47 1 0 2 0 0 47 48 1 0 2 0 0 47 76 1 0 2 0 0 47 77 1 0 2 0 0 48 50 1 0 2 0 0 48 78 1 0 2 0 0 48 79 1 0 2 0 0 49 80 1 0 2 0 0 49 81 1 0 2 0 0 49 82 1 0 2 0 0 50 51 1 0 2 0 0 50 83 1 0 2 0 0 50 84 1 0 2 0 0 51 85 1 0 2 0 0 51 86 1 0 2 0 0 51 87 1 0 2 0 0 M END > VALRUBICIN > 820 $$$$ edesign 47 48 0 0 0 0 0 0 0 0 0 -3.8932 -2.7816 -0.3750 F 0 0 0 0 0 0 0 0 0 -0.0174 1.4332 0.0099 O 0 0 0 0 0 0 0 0 0 2.0971 -1.2364 0.2260 O 0 0 0 0 0 0 0 0 0 3.4424 0.7862 -0.7056 O 0 0 0 0 0 0 0 0 0 -0.5881 0.7342 -2.5086 O 0 0 0 0 0 0 0 0 0 -5.5110 -1.8544 -4.9716 O 0 0 0 0 0 0 0 0 0 -3.7004 -0.5997 -4.7053 O 0 0 0 0 0 0 0 0 0 -1.1397 -0.5136 -0.7615 N 0 0 0 0 0 0 0 0 0 -2.3824 -0.5269 -2.7346 N 0 0 0 0 0 0 0 0 0 -4.2934 -1.8674 -2.9816 N 0 0 0 0 0 0 0 0 0 1.3184 -0.4407 -0.6698 C 0 0 0 0 0 0 0 0 0 2.0444 0.8904 -0.9828 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.3576 1.8735 -0.0008 C 0 0 0 0 0 0 0 0 0 1.4593 3.3100 -0.5175 C 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0.7604 2.9809 -3.7019 C 0 0 0 0 0 0 0 0 0 -1.7444 2.3409 3.6288 C 0 0 0 0 0 0 0 0 0 2.4221 1.3695 -4.3147 C 0 0 0 0 0 0 0 0 0 3.0293 3.6748 -4.0244 C 0 0 0 0 0 0 0 0 0 1.1126 1.6777 -4.0008 C 0 0 0 0 0 0 0 0 0 1.7185 3.9779 -3.7111 C 0 0 0 0 0 0 0 0 0 -2.2697 3.6329 -1.4934 C 0 0 0 0 0 0 0 0 0 -1.2484 2.0749 5.0515 C 0 0 0 0 0 0 0 0 0 9.7782 5.8301 -4.1213 H 0 0 0 0 0 0 0 0 0 11.7879 4.4684 -4.4939 H 0 0 0 0 0 0 0 0 0 11.5500 4.5544 -6.2568 H 0 0 0 0 0 0 0 0 0 9.5151 5.8322 -7.1640 H 0 0 0 0 0 0 0 0 0 8.3999 6.5960 -6.0043 H 0 0 0 0 0 0 0 0 0 9.2061 3.6486 -6.1783 H 0 0 0 0 0 0 0 0 0 9.5467 3.3466 -4.4576 H 0 0 0 0 0 0 0 0 0 13.2434 6.2051 -5.4783 H 0 0 0 0 0 0 0 0 0 12.0218 6.9435 -4.4169 H 0 0 0 0 0 0 0 0 0 10.2484 8.0572 -5.2075 H 0 0 0 0 0 0 0 0 0 9.9482 8.2743 -6.9474 H 0 0 0 0 0 0 0 0 0 7.5957 4.7408 -3.8266 H 0 0 0 0 0 0 0 0 0 7.2550 5.0428 -5.5474 H 0 0 0 0 0 0 0 0 0 12.2309 8.0820 -6.4509 H 0 0 0 0 0 0 0 0 0 6.9493 2.6095 -5.9139 H 0 0 0 0 0 0 0 0 0 7.2900 2.3076 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-5.6293 -2.1176 H 0 0 0 0 0 0 0 0 0 0.2137 0.2168 0.4629 H 0 0 0 0 0 0 0 0 0 25 1 1 0 2 0 0 1 72 1 0 2 0 0 2 3 1 0 2 0 0 2 4 1 0 2 0 0 2 7 1 0 2 0 0 2 10 1 0 2 0 0 3 5 1 0 2 0 0 3 8 1 0 2 0 0 3 29 1 0 2 0 0 4 6 1 0 2 0 0 4 9 1 0 2 0 0 4 30 1 0 2 0 0 5 6 1 0 2 0 0 5 31 1 0 2 0 0 5 32 1 0 2 0 0 6 33 1 0 2 0 0 6 34 1 0 2 0 0 7 11 1 0 2 0 0 7 35 1 0 2 0 0 7 36 1 0 2 0 0 8 13 1 0 2 0 0 8 14 1 0 2 0 0 8 37 1 0 2 0 0 9 12 1 0 2 0 0 9 15 2 0 2 0 0 10 38 1 0 2 0 0 10 39 1 0 2 0 0 10 40 1 0 2 0 0 11 12 1 0 2 0 0 11 41 1 0 2 0 0 11 42 1 0 2 0 0 12 43 1 0 2 0 0 12 44 1 0 2 0 0 13 16 1 0 2 0 0 13 45 1 0 2 0 0 13 46 1 0 2 0 0 14 47 1 0 2 0 0 14 48 1 0 2 0 0 14 49 1 0 2 0 0 15 18 1 0 2 0 0 15 50 1 0 2 0 0 16 17 1 0 2 0 0 16 51 1 0 2 0 0 16 52 1 0 2 0 0 17 19 1 0 2 0 0 17 53 1 0 2 0 0 17 54 1 0 2 0 0 18 20 2 0 2 0 0 18 55 1 0 2 0 0 19 22 1 0 2 0 0 19 23 1 0 2 0 0 19 56 1 0 2 0 0 20 21 1 0 2 0 0 20 24 1 0 2 0 0 21 25 1 0 2 0 0 21 57 1 0 2 0 0 21 58 1 0 2 0 0 22 59 1 0 2 0 0 22 60 1 0 2 0 0 22 61 1 0 2 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0 0 0 0 0 -0.1866 9.4271 -3.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3142 4.2604 -3.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3993 5.1860 -1.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6286 2.8100 -2.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1655 2.9871 -3.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2479 3.9155 -1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 11.0064 -8.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6963 13.3841 -9.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4205 11.1477 -9.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5036 12.0535 -8.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5784 12.3333 -9.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3474 13.2397 -8.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5014 0.6573 -3.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3395 14.3346 -11.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 7.1222 -3.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3434 6.4351 -5.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 6.7644 -4.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2614 7.4515 -2.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2299 7.8723 -6.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0655 8.8059 -5.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7420 10.8281 -6.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7922 10.2125 -7.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0765 10.4502 -4.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 9.2984 -3.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5686 9.2256 -3.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7312 4.3987 -4.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 6.0459 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 2.1299 -4.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1658 3.7816 -0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2528 1.0322 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1066 10.3305 -9.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3150 11.9412 -7.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3902 12.4446 -10.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0336 14.0566 -8.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 15.3676 -9.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3767 0.0118 -3.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7365 1.6370 -3.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6757 0.2147 -3.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7408 14.4590 -12.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5126 13.3124 -11.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8360 15.0291 -11.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 28 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 10 1 0 0 0 0 2 29 1 0 0 0 0 3 15 1 0 0 0 0 3 22 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 19 1 0 0 0 0 9 45 1 0 0 0 0 10 23 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 18 21 2 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > DOFETILIDE > 826 $$$$ edesign 48 51 0 0 0 0 0 0 0 0999 0.0018 1.4038 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 -0.0020 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 0.1406 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1642 2.1073 0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1441 2.0462 -0.4056 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4458 2.1131 -0.8054 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 -0.6971 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2769 1.3951 -0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3477 1.5126 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9702 4.6216 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2061 3.0330 0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1641 -0.7133 -0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 3.5711 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4171 4.1795 -0.0971 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8056 -0.4741 0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 -0.0023 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3355 1.7991 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 3.5463 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6620 4.2934 1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4297 4.3318 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3640 3.0935 1.0512 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -1.9140 -0.0126 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7811 0.2279 0.6234 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4887 -0.6448 -0.8524 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9304 -1.8163 0.4465 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1169 5.2396 0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9638 1.9216 1.5728 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3640 5.9132 1.3503 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2336 2.3081 2.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2197 2.1284 0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1685 -1.7932 -0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2368 4.0096 -0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9513 0.9283 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7462 1.6254 1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3159 3.6513 0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8032 4.0010 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1597 5.2073 1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0718 3.6795 2.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3445 3.7431 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4324 5.2709 -0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7960 -2.2208 0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6757 4.7627 1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4187 5.9720 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1189 6.5998 2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6805 6.4238 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0894 3.0510 2.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8446 2.7340 1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7355 1.4341 2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 7 1 0 0 0 0 2 12 2 0 0 0 0 3 9 2 0 0 0 0 3 15 1 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 22 2 0 0 0 0 8 16 2 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 11 17 1 0 0 0 0 11 21 2 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 15 23 2 0 0 0 0 15 25 1 0 0 0 0 16 24 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 27 1 0 0 0 0 25 41 1 0 0 0 0 26 28 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 29 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > GEMIFLOXACIN > 827 $$$$ edesign 36 38 0 0 0 0 0 0 0 0999 V2000 0.3141 1.6010 -0.2114 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7619 4.0451 -6.2692 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3278 0.1804 -0.2422 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4416 2.4451 -0.3998 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 4.8863 0.2740 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6896 5.1253 -2.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8143 2.0774 -1.3407 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5315 3.6680 -3.4811 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9329 5.3160 -4.6157 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3804 2.0512 1.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3085 3.0953 1.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4754 3.3113 -1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7036 3.8061 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 1.3902 2.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1115 1.2503 -2.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8626 3.4604 2.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9036 4.0416 -2.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5713 1.7601 3.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4916 2.7914 3.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0651 4.3228 -4.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8467 5.3112 -6.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3403 5.8284 -5.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1331 5.6978 -8.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7013 0.5840 2.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0526 0.1970 -2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1154 1.4766 -2.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3877 1.4619 -3.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5803 4.2658 2.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 1.2415 4.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9215 3.0754 4.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8957 2.9464 -3.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6051 4.8176 -2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0512 6.6412 -5.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 5.0636 -9.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1958 5.5691 -8.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8565 6.7405 -8.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 5 13 2 0 0 0 0 6 17 1 0 0 0 0 6 32 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 8 31 1 0 0 0 0 9 20 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 18 19 2 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > MELOXICAM > 828 $$$$ edesign 69 68 0 0 0 0 0 0 0 0999 V2000 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0711 -10.3012 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5065 -10.8307 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0918 -8.7713 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4857 -12.3606 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6565 -8.2417 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9211 -12.8902 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6772 -6.7119 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9004 -14.4200 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2418 -6.1823 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3358 -14.9496 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2626 -4.6525 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3150 -16.4794 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8272 -4.1229 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7504 -17.0090 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8479 -2.5931 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7296 -18.5388 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4126 -2.0635 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1650 -19.0684 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1443 -20.5982 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5797 -21.1278 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5439 -10.6622 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5609 -10.6527 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0167 -10.4792 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0337 -10.4697 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6190 -8.4102 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6020 -8.4198 0.9195 H 0 0 0 0 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0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 69 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 5 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 6 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 7 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 14 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 15 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 16 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 17 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 18 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 19 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 20 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 21 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 22 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 23 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 M END > DOCOSANOL > 829 $$$$ edesign 18 17 0 0 0 0 0 0 0 0999 -0.0143 1.2041 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7350 2.9756 -0.0176 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7513 1.7681 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2804 1.9752 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1858 1.8593 0.0178 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 0.9969 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1699 2.0022 -0.0461 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0665 1.0325 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3211 2.6074 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3381 2.5978 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0166 1.3645 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3989 0.3743 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4159 0.3648 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1390 2.4815 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0256 1.4676 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1412 0.4019 0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1242 0.4114 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 3 4 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > AMINOLEVULINIC ACID > 830 $$$$ edesign 30 32 0 0 0 0 0 0 0 0 0 1.8060 -3.6821 -3.2178 Cl 0 0 0 0 0 0 0 0 0 -0.6215 -0.0741 2.3110 F 0 0 0 0 0 0 0 0 0 1.6007 -0.0410 1.7819 F 0 0 0 0 0 0 0 0 0 0.3611 -1.9196 1.3902 F 0 0 0 0 0 0 0 0 0 -0.0177 1.4514 0.0100 O 0 0 0 0 0 0 0 0 0 1.2538 3.1745 0.6068 O 0 0 0 0 0 0 0 0 0 2.2056 1.6309 -0.6770 N 0 0 0 0 0 0 0 0 0 -3.6859 -1.4302 -1.1482 C 0 0 0 0 0 0 0 0 0 -4.8880 -1.0661 -0.2745 C 0 0 0 0 0 0 0 0 0 -4.7132 -0.4116 -1.6464 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -2.3676 -0.9204 -0.7370 C 0 0 0 0 0 0 0 0 0 1.0520 -0.4662 -0.9782 C 0 0 0 0 0 0 0 0 0 -1.3162 -0.5138 -0.4091 C 0 0 0 0 0 0 0 0 0 2.1238 0.3670 -1.2724 C 0 0 0 0 0 0 0 0 0 0.3429 -0.5208 1.4012 C 0 0 0 0 0 0 0 0 0 0.9532 -1.7053 -1.5763 C 0 0 0 0 0 0 0 0 0 3.1051 -0.0572 -2.1576 C 0 0 0 0 0 0 0 0 0 1.1514 2.1252 0.0025 C 0 0 0 0 0 0 0 0 0 1.9301 -2.1235 -2.4636 C 0 0 0 0 0 0 0 0 0 3.0057 -1.3009 -2.7503 C 0 0 0 0 0 0 0 0 0 -3.6843 -2.4140 -1.6173 H 0 0 0 0 0 0 0 0 0 -5.6772 -1.8104 -0.1688 H 0 0 0 0 0 0 0 0 0 -4.7027 -0.4490 0.6048 H 0 0 0 0 0 0 0 0 0 -4.4129 0.6359 -1.6697 H 0 0 0 0 0 0 0 0 0 -5.3874 -0.7254 -2.4433 H 0 0 0 0 0 0 0 0 0 0.1150 -2.3486 -1.3524 H 0 0 0 0 0 0 0 0 0 3.0208 2.1510 -0.7529 H 0 0 0 0 0 0 0 0 0 3.9449 0.5836 -2.3823 H 0 0 0 0 0 0 0 0 0 3.7688 -1.6322 -3.4389 H 0 0 0 0 0 0 0 0 0 1 20 1 0 2 0 0 2 16 1 0 2 0 0 3 16 1 0 2 0 0 4 16 1 0 2 0 0 5 11 1 0 2 0 0 5 19 1 0 2 0 0 6 19 2 0 2 0 0 7 15 1 0 2 0 0 7 19 1 0 2 0 0 7 28 1 0 2 0 0 8 9 1 0 2 0 0 8 10 1 0 2 0 0 8 12 1 0 2 0 0 8 22 1 0 2 0 0 9 10 1 0 2 0 0 9 23 1 0 2 0 0 9 24 1 0 2 0 0 10 25 1 0 2 0 0 10 26 1 0 2 0 0 11 13 1 0 2 0 0 11 14 1 0 2 0 0 11 16 1 0 2 0 0 12 14 3 0 2 0 0 13 15 2 0 2 0 0 13 17 1 0 2 0 0 15 18 1 0 2 0 0 17 20 2 0 2 0 0 17 27 1 0 2 0 0 18 21 2 0 2 0 0 18 29 1 0 2 0 0 20 21 1 0 2 0 0 21 30 1 0 2 0 0 M END > EFAVIRENZ > 831 $$$$ edesign 46 48 0 0 0 0 0 0 0 0999 V2000 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 3.7018 4.4965 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8816 4.7552 9.0432 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2992 0.8509 -2.6923 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0168 2.8239 -2.0984 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9359 0.7661 1.6629 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 2.0446 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 1.8787 1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1664 2.8921 2.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7313 2.7279 3.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 1.7258 -1.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7770 1.4611 -3.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 3.2240 5.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2293 4.2802 6.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2345 2.7285 -3.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.1595 1.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4034 1.5388 3.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9537 3.7686 8.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8733 1.0804 -5.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4849 0.5735 2.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7818 3.5929 -4.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4178 1.9499 -6.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8680 3.2013 -5.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 4.2212 10.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2725 1.4859 -0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6803 3.1007 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8332 2.3041 6.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 3.0268 5.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7027 5.2001 6.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1849 4.4774 7.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0899 -0.0357 -2.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3747 4.0476 2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8516 4.9919 2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5268 4.3556 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8545 1.3748 4.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9981 3.5715 7.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4804 2.8488 8.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 0.1078 -5.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0037 -0.3516 3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1366 4.5689 -4.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4933 1.6550 -7.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2921 3.8723 -6.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0909 3.2955 10.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6086 4.0183 9.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5436 4.9425 10.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 32 1 0 0 0 0 6 12 2 0 0 0 0 6 16 1 0 0 0 0 7 9 2 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 13 16 1 0 0 0 0 13 20 2 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 19 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 22 2 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 23 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > RABEPRAZOLE > 832 $$$$ edesign 41 43 0 0 0 0 0 0 0 0999 V2000 -0.1908 1.3401 0.2428 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0923 1.8012 1.6683 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0980 2.6236 -0.4631 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5600 3.7404 -0.7809 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9167 3.7289 1.1846 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2035 -0.0808 0.2559 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2114 3.2515 -1.4732 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1116 2.7850 0.8069 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4663 0.7762 0.0319 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2643 0.5859 -2.4654 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4807 2.6181 0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5430 1.6317 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 1.3222 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4966 1.9320 -1.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9373 1.6840 -1.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5665 3.4237 1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9974 0.8557 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9026 2.6106 -1.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8505 2.9430 0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0566 1.6586 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2336 2.3679 -1.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5323 1.1977 -2.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5109 0.3241 -2.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 4.7700 -1.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0894 2.9660 0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4391 2.7115 -1.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2868 3.0003 -1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1519 1.3988 -2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6419 3.5759 1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4096 4.4207 1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1683 -0.1393 -0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0636 1.2938 0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5500 0.9751 -2.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7357 -0.5862 -3.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6668 4.4461 -2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3464 4.9729 -2.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 5.6763 -1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9748 3.5582 1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3748 2.5907 -3.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6217 1.7420 -1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2574 3.3898 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 18 1 0 0 0 0 4 24 1 0 0 0 0 5 19 1 0 0 0 0 5 25 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 15 2 0 0 0 0 10 23 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 30 1 0 0 0 0 17 20 2 0 0 0 0 17 31 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > PANTOPRAZOLE > 833 $$$$ edesign 30 32 0 0 0 0 0 0 0 0 0 -0.0229 1.8411 0.0122 S 0 0 0 0 0 0 0 0 0 2.1932 0.9032 -0.7663 O 0 0 0 0 0 0 0 0 0 2.0947 -2.5039 -1.2701 N 0 0 0 0 0 0 0 0 0 1.4706 -0.2755 -0.4155 C 0 0 0 0 0 0 0 0 0 2.1771 -0.9641 0.7647 C 0 0 0 0 0 0 0 0 0 1.4583 -1.2378 -1.6070 C 0 0 0 0 0 0 0 0 0 3.5912 -1.3505 0.3111 C 0 0 0 0 0 0 0 0 0 1.4110 -2.2552 1.0844 C 0 0 0 0 0 0 0 0 0 3.4851 -2.2727 -0.9031 C 0 0 0 0 0 0 0 0 0 1.3867 -3.1349 -0.1652 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.8105 2.0784 -0.0041 C 0 0 0 0 0 0 0 0 0 2.2008 3.3672 -0.7303 C 0 0 0 0 0 0 0 0 0 2.2166 -0.3027 1.6301 H 0 0 0 0 0 0 0 0 0 1.9917 -0.7808 -2.4405 H 0 0 0 0 0 0 0 0 0 0.4265 -1.4249 -1.9043 H 0 0 0 0 0 0 0 0 0 4.1461 -0.4523 0.0402 H 0 0 0 0 0 0 0 0 0 4.1053 -1.8696 1.1201 H 0 0 0 0 0 0 0 0 0 1.9108 -2.7855 1.8950 H 0 0 0 0 0 0 0 0 0 0.3904 -2.0110 1.3793 H 0 0 0 0 0 0 0 0 0 3.9561 -3.2273 -0.6688 H 0 0 0 0 0 0 0 0 0 4.0055 -1.8160 -1.7450 H 0 0 0 0 0 0 0 0 0 0.3516 -3.3101 -0.4583 H 0 0 0 0 0 0 0 0 0 1.8589 -4.0907 0.0619 H 0 0 0 0 0 0 0 0 0 -0.2050 -0.4053 0.9941 H 0 0 0 0 0 0 0 0 0 -0.6958 -0.4025 -0.7344 H 0 0 0 0 0 0 0 0 0 2.2244 2.0514 1.0039 H 0 0 0 0 0 0 0 0 0 1.7676 4.2222 -0.2112 H 0 0 0 0 0 0 0 0 0 3.2866 3.4622 -0.7435 H 0 0 0 0 0 0 0 0 0 1.8264 3.3354 -1.7535 H 0 0 0 0 0 0 0 0 0 1 11 1 0 2 0 0 1 12 1 0 2 0 0 4 2 1 0 2 0 0 2 12 1 0 2 0 0 3 6 1 0 2 0 0 3 9 1 0 2 0 0 3 10 1 0 2 0 0 4 5 1 0 2 0 0 4 6 1 0 2 0 0 4 11 1 0 2 0 0 5 7 1 0 2 0 0 5 8 1 0 2 0 0 5 14 1 0 2 0 0 6 15 1 0 2 0 0 6 16 1 0 2 0 0 7 9 1 0 2 0 0 7 17 1 0 2 0 0 7 18 1 0 2 0 0 8 10 1 0 2 0 0 8 19 1 0 2 0 0 8 20 1 0 2 0 0 9 21 1 0 2 0 0 9 22 1 0 2 0 0 10 23 1 0 2 0 0 10 24 1 0 2 0 0 11 25 1 0 2 0 0 11 26 1 0 2 0 0 12 13 1 0 2 0 0 12 27 1 0 2 0 0 13 28 1 0 2 0 0 13 29 1 0 2 0 0 13 30 1 0 2 0 0 M END > CEVIMELINE > 834 $$$$ edesign 49 50 0 0 0 0 0 0 0 0 0 -2.5007 0.1216 -1.2844 O 0 0 0 0 0 0 0 0 0 -0.0316 1.0606 -1.7752 N 0 0 0 0 0 0 0 0 0 -1.8210 -1.8218 -0.4576 N 0 0 0 0 0 0 0 0 0 -0.2043 0.0276 -0.7482 C 0 0 0 0 0 0 0 0 0 -0.0097 0.6404 0.6401 C 0 0 0 0 0 0 0 0 0 1.3688 1.4944 -1.7269 C 0 0 0 0 0 0 0 0 0 1.4136 1.1959 0.7505 C 0 0 0 0 0 0 0 0 0 1.6500 2.1880 -0.3925 C 0 0 0 0 0 0 0 0 0 -0.2247 0.4013 -3.0737 C 0 0 0 0 0 0 0 0 0 -1.5912 -0.5530 -0.8498 C 0 0 0 0 0 0 0 0 0 -0.4455 1.4604 -4.1555 C 0 0 0 0 0 0 0 0 0 -0.6467 0.7738 -5.5079 C 0 0 0 0 0 0 0 0 0 -3.0949 -2.3808 -0.6082 C 0 0 0 0 0 0 0 0 0 -0.8675 1.8329 -6.5898 C 0 0 0 0 0 0 0 0 0 -3.2792 -3.4788 -1.4383 C 0 0 0 0 0 0 0 0 0 -4.1764 -1.8423 0.0764 C 0 0 0 0 0 0 0 0 0 -4.5378 -4.0282 -1.5848 C 0 0 0 0 0 0 0 0 0 -5.4325 -2.3964 -0.0744 C 0 0 0 0 0 0 0 0 0 -2.1073 -4.0699 -2.1787 C 0 0 0 0 0 0 0 0 0 -3.9797 -0.6550 0.9834 C 0 0 0 0 0 0 0 0 0 -5.6138 -3.4862 -0.9061 C 0 0 0 0 0 0 0 0 0 0.5306 -0.7626 -0.9018 H 0 0 0 0 0 0 0 0 0 -0.7279 1.4473 0.7859 H 0 0 0 0 0 0 0 0 0 -0.1617 -0.1254 1.4007 H 0 0 0 0 0 0 0 0 0 2.0207 0.6268 -1.8289 H 0 0 0 0 0 0 0 0 0 1.5613 2.1893 -2.5443 H 0 0 0 0 0 0 0 0 0 1.5333 1.7055 1.7066 H 0 0 0 0 0 0 0 0 0 2.1310 0.3785 0.6785 H 0 0 0 0 0 0 0 0 0 2.6850 2.5290 -0.3705 H 0 0 0 0 0 0 0 0 0 0.9820 3.0416 -0.2779 H 0 0 0 0 0 0 0 0 0 0.6594 -0.1879 -3.3171 H 0 0 0 0 0 0 0 0 0 -1.0949 -0.2532 -3.0230 H 0 0 0 0 0 0 0 0 0 -1.3297 2.0496 -3.9121 H 0 0 0 0 0 0 0 0 0 0.4246 2.1149 -4.2062 H 0 0 0 0 0 0 0 0 0 0.2374 0.1846 -5.7513 H 0 0 0 0 0 0 0 0 0 -1.5169 0.1193 -5.4572 H 0 0 0 0 0 0 0 0 0 -1.1033 -2.3474 -0.0710 H 0 0 0 0 0 0 0 0 0 -1.7517 2.4221 -6.3464 H 0 0 0 0 0 0 0 0 0 0.0026 2.4874 -6.6405 H 0 0 0 0 0 0 0 0 0 -1.0108 1.3438 -7.5533 H 0 0 0 0 0 0 0 0 0 -4.6819 -4.8819 -2.2305 H 0 0 0 0 0 0 0 0 0 -6.2740 -1.9783 0.4581 H 0 0 0 0 0 0 0 0 0 -1.6419 -4.8416 -1.5655 H 0 0 0 0 0 0 0 0 0 -2.4528 -4.5088 -3.1147 H 0 0 0 0 0 0 0 0 0 -1.3795 -3.2868 -2.3914 H 0 0 0 0 0 0 0 0 0 -4.2271 0.2593 0.4439 H 0 0 0 0 0 0 0 0 0 -4.6295 -0.7507 1.8533 H 0 0 0 0 0 0 0 0 0 -2.9402 -0.6148 1.3090 H 0 0 0 0 0 0 0 0 0 -6.5970 -3.9176 -1.0224 H 0 0 0 0 0 0 0 0 0 1 10 2 0 2 0 0 4 2 1 0 2 0 0 2 6 1 0 2 0 0 2 9 1 0 2 0 0 3 10 1 0 2 0 0 3 13 1 0 2 0 0 3 37 1 0 2 0 0 4 5 1 0 2 0 0 4 10 1 0 2 0 0 4 22 1 0 2 0 0 5 7 1 0 2 0 0 5 23 1 0 2 0 0 5 24 1 0 2 0 0 6 8 1 0 2 0 0 6 25 1 0 2 0 0 6 26 1 0 2 0 0 7 8 1 0 2 0 0 7 27 1 0 2 0 0 7 28 1 0 2 0 0 8 29 1 0 2 0 0 8 30 1 0 2 0 0 9 11 1 0 2 0 0 9 31 1 0 2 0 0 9 32 1 0 2 0 0 11 12 1 0 2 0 0 11 33 1 0 2 0 0 11 34 1 0 2 0 0 12 14 1 0 2 0 0 12 35 1 0 2 0 0 12 36 1 0 2 0 0 13 15 2 0 2 0 0 13 16 1 0 2 0 0 14 38 1 0 2 0 0 14 39 1 0 2 0 0 14 40 1 0 2 0 0 15 17 1 0 2 0 0 15 19 1 0 2 0 0 16 18 2 0 2 0 0 16 20 1 0 2 0 0 17 21 2 0 2 0 0 17 41 1 0 2 0 0 18 21 1 0 2 0 0 18 42 1 0 2 0 0 19 43 1 0 2 0 0 19 44 1 0 2 0 0 19 45 1 0 2 0 0 20 46 1 0 2 0 0 20 47 1 0 2 0 0 20 48 1 0 2 0 0 21 49 1 0 2 0 0 M END > LEVOBUPIVACAINE > 835 $$$$ edesign 40 42 0 0 0 0 0 0 0 0999 V2000 -0.3098 2.2927 -0.3710 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5927 1.5142 6.4256 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7281 3.6139 7.3156 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5066 2.0005 8.3758 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 2.6354 -0.1184 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 2.8808 -1.3673 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1599 3.1023 4.7654 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3627 2.4948 5.1478 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3115 0.6672 -0.6874 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7587 3.9101 5.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4866 2.9110 3.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5393 4.7470 5.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6933 3.8024 6.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6771 2.9135 6.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1142 2.6992 3.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1910 2.9267 2.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1567 2.5333 1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9649 5.1933 4.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9621 5.0982 7.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4533 2.5110 2.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5242 2.7383 1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7433 6.3135 5.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1725 5.9735 4.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1753 5.8789 7.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8980 2.5032 7.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9858 7.1656 5.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6739 4.3148 7.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5642 2.6824 4.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2592 3.0864 2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4094 4.9282 3.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4047 4.7598 7.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6141 2.3466 2.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0715 2.7507 0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6183 6.3193 3.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6231 6.1514 8.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7039 8.2176 5.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5783 6.9110 6.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5740 6.9844 5.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 0.0530 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1114 0.3293 -1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 14 2 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 25 1 0 0 0 0 15 20 1 0 0 0 0 15 28 1 0 0 0 0 16 21 2 0 0 0 0 16 29 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 23 1 0 0 0 0 18 30 1 0 0 0 0 19 24 2 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 M END > CELECOXIB > 836 $$$$ edesign 70 72 0 0 0 0 0 0 0 0 0 0.4696 1.1579 -0.5790 S 0 0 0 0 0 0 0 0 0 -0.9624 3.2080 -3.9726 O 0 0 0 0 0 0 0 0 0 1.6954 7.3668 -5.2045 O 0 0 0 0 0 0 0 0 0 2.0021 10.1754 -7.0911 O 0 0 0 0 0 0 0 0 0 0.5346 -0.2066 -0.9705 O 0 0 0 0 0 0 0 0 0 1.5362 2.0922 -0.6730 O 0 0 0 0 0 0 0 0 0 0.9031 7.6838 -3.1559 O 0 0 0 0 0 0 0 0 0 -0.7813 1.8147 -1.4429 N 0 0 0 0 0 0 0 0 0 0.4678 5.7204 -4.0973 N 0 0 0 0 0 0 0 0 0 -1.1422 1.1222 5.1232 N 0 0 0 0 0 0 0 0 0 -0.2473 3.7388 -2.8550 C 0 0 0 0 0 0 0 0 0 -0.2692 5.2674 -2.9149 C 0 0 0 0 0 0 0 0 0 -0.9080 3.2697 -1.5573 C 0 0 0 0 0 0 0 0 0 -1.7611 0.9407 -2.0927 C 0 0 0 0 0 0 0 0 0 -1.7173 5.7538 -2.9993 C 0 0 0 0 0 0 0 0 0 -2.9541 0.7287 -1.1585 C 0 0 0 0 0 0 0 0 0 2.2883 8.6921 -5.2268 C 0 0 0 0 0 0 0 0 0 -1.7462 7.2591 -2.9346 C 0 0 0 0 0 0 0 0 0 -3.6957 2.0535 -0.9696 C 0 0 0 0 0 0 0 0 0 -3.9030 -0.3044 -1.7695 C 0 0 0 0 0 0 0 0 0 3.5558 8.7038 -6.1156 C 0 0 0 0 0 0 0 0 0 -0.0095 1.1472 1.1165 C 0 0 0 0 0 0 0 0 0 1.3392 9.6962 -5.9091 C 0 0 0 0 0 0 0 0 0 1.0181 6.9505 -4.1179 C 0 0 0 0 0 0 0 0 0 3.4217 10.0597 -6.8545 C 0 0 0 0 0 0 0 0 0 -1.6722 8.0025 -4.0977 C 0 0 0 0 0 0 0 0 0 -1.8525 7.8965 -1.7125 C 0 0 0 0 0 0 0 0 0 -0.5525 0.0035 1.6728 C 0 0 0 0 0 0 0 0 0 0.1634 2.2808 1.8894 C 0 0 0 0 0 0 0 0 0 -1.6987 9.3833 -4.0383 C 0 0 0 0 0 0 0 0 0 -1.8790 9.2773 -1.6531 C 0 0 0 0 0 0 0 0 0 -0.9291 -0.0083 3.0014 C 0 0 0 0 0 0 0 0 0 -0.2110 2.2759 3.2187 C 0 0 0 0 0 0 0 0 0 -0.7620 1.1305 3.7792 C 0 0 0 0 0 0 0 0 0 -1.7996 10.0208 -2.8158 C 0 0 0 0 0 0 0 0 0 0.7846 3.3887 -2.8845 H 0 0 0 0 0 0 0 0 0 0.1986 5.6729 -2.0178 H 0 0 0 0 0 0 0 0 0 -1.9632 3.5428 -1.5675 H 0 0 0 0 0 0 0 0 0 -0.4179 3.7450 -0.7076 H 0 0 0 0 0 0 0 0 0 -2.1026 1.4031 -3.0189 H 0 0 0 0 0 0 0 0 0 -1.2988 -0.0209 -2.3157 H 0 0 0 0 0 0 0 0 0 -2.1578 5.4221 -3.9395 H 0 0 0 0 0 0 0 0 0 -2.2876 5.3433 -2.1660 H 0 0 0 0 0 0 0 0 0 -2.5996 0.3697 -0.1923 H 0 0 0 0 0 0 0 0 0 0.5597 5.1350 -4.8652 H 0 0 0 0 0 0 0 0 0 2.5289 9.0184 -4.2150 H 0 0 0 0 0 0 0 0 0 4.4588 8.6808 -5.5057 H 0 0 0 0 0 0 0 0 0 3.5435 7.8733 -6.8215 H 0 0 0 0 0 0 0 0 0 -4.5456 1.9025 -0.3040 H 0 0 0 0 0 0 0 0 0 -3.0197 2.7895 -0.5343 H 0 0 0 0 0 0 0 0 0 -4.0502 2.4125 -1.9358 H 0 0 0 0 0 0 0 0 0 -3.3747 -1.2482 -1.9041 H 0 0 0 0 0 0 0 0 0 -4.7529 -0.4554 -1.1039 H 0 0 0 0 0 0 0 0 0 -4.2575 0.0546 -2.7357 H 0 0 0 0 0 0 0 0 0 -1.8680 3.5410 -3.9086 H 0 0 0 0 0 0 0 0 0 1.1341 10.5286 -5.2359 H 0 0 0 0 0 0 0 0 0 0.4081 9.1995 -6.1819 H 0 0 0 0 0 0 0 0 0 3.9675 10.0385 -7.7977 H 0 0 0 0 0 0 0 0 0 3.7736 10.8766 -6.2245 H 0 0 0 0 0 0 0 0 0 -1.5933 7.5045 -5.0527 H 0 0 0 0 0 0 0 0 0 -1.9151 7.3156 -0.8042 H 0 0 0 0 0 0 0 0 0 -0.6825 -0.8814 1.0674 H 0 0 0 0 0 0 0 0 0 0.5922 3.1709 1.4531 H 0 0 0 0 0 0 0 0 0 -1.6401 9.9641 -4.9469 H 0 0 0 0 0 0 0 0 0 -1.9624 9.7752 -0.6984 H 0 0 0 0 0 0 0 0 0 -1.3534 -0.9017 3.4351 H 0 0 0 0 0 0 0 0 0 -0.0753 3.1614 3.8219 H 0 0 0 0 0 0 0 0 0 -1.8200 11.0996 -2.7694 H 0 0 0 0 0 0 0 0 0 -1.5235 0.3206 5.5144 H 0 0 0 0 0 0 0 0 0 -1.0251 1.9179 5.6653 H 0 0 0 0 0 0 0 0 0 1 5 2 0 2 0 0 1 6 2 0 2 0 0 1 8 1 0 2 0 0 1 22 1 0 2 0 0 11 2 1 0 2 0 0 2 55 1 0 2 0 0 17 3 1 0 2 0 0 3 24 1 0 2 0 0 4 23 1 0 2 0 0 4 25 1 0 2 0 0 7 24 2 0 2 0 0 8 13 1 0 2 0 0 8 14 1 0 2 0 0 12 9 1 0 2 0 0 9 24 1 0 2 0 0 9 45 1 0 2 0 0 10 34 1 0 2 0 0 10 69 1 0 2 0 0 10 70 1 0 2 0 0 11 12 1 0 2 0 0 11 13 1 0 2 0 0 11 36 1 0 2 0 0 12 15 1 0 2 0 0 12 37 1 0 2 0 0 13 38 1 0 2 0 0 13 39 1 0 2 0 0 14 16 1 0 2 0 0 14 40 1 0 2 0 0 14 41 1 0 2 0 0 15 18 1 0 2 0 0 15 42 1 0 2 0 0 15 43 1 0 2 0 0 16 19 1 0 2 0 0 16 20 1 0 2 0 0 16 44 1 0 2 0 0 17 21 1 0 2 0 0 17 23 1 0 2 0 0 17 46 1 0 2 0 0 18 26 2 0 2 0 0 18 27 1 0 2 0 0 19 49 1 0 2 0 0 19 50 1 0 2 0 0 19 51 1 0 2 0 0 20 52 1 0 2 0 0 20 53 1 0 2 0 0 20 54 1 0 2 0 0 21 25 1 0 2 0 0 21 47 1 0 2 0 0 21 48 1 0 2 0 0 22 28 2 0 2 0 0 22 29 1 0 2 0 0 23 56 1 0 2 0 0 23 57 1 0 2 0 0 25 58 1 0 2 0 0 25 59 1 0 2 0 0 26 30 1 0 2 0 0 26 60 1 0 2 0 0 27 31 2 0 2 0 0 27 61 1 0 2 0 0 28 32 1 0 2 0 0 28 62 1 0 2 0 0 29 33 2 0 2 0 0 29 63 1 0 2 0 0 30 35 2 0 2 0 0 30 64 1 0 2 0 0 31 35 1 0 2 0 0 31 65 1 0 2 0 0 32 34 2 0 2 0 0 32 66 1 0 2 0 0 33 34 1 0 2 0 0 33 67 1 0 2 0 0 35 68 1 0 2 0 0 M END > AMPRENAVIR > DISCONTINUED > 837 $$$$ edesign 31 33 0 0 0 0 0 0 0 0999 V2000 1.3614 1.4947 3.2734 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2371 1.3322 0.0196 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3881 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2931 3.3427 0.0262 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 -0.7929 0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7755 -0.3186 1.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1094 2.1918 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9416 2.1396 1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6719 1.1383 2.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6934 -2.1817 0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8657 -0.6071 -0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4131 3.0350 -1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0354 3.0055 1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2192 1.9969 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1608 -2.7693 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9477 -1.9760 -1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5159 3.8648 -0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3115 3.8601 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 -0.8822 2.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7831 -0.5270 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3049 -2.8079 1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4803 0.0132 -1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7943 3.0448 -1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6567 3.0053 2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2167 -3.8453 -0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6208 -2.4271 -1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7593 4.5223 -1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1547 4.5318 0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1584 3.7808 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4809 3.8730 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 15 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 4 15 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 13 18 1 0 0 0 0 13 24 1 0 0 0 0 14 19 1 0 0 0 0 14 25 1 0 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 19 2 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > OXCARBAZEPINE > 838 $$$$ edesign 53 56 0 0 0 0 0 0 0 0999 0.0910 2.0156 0.1179 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4968 4.2308 -6.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8608 5.5743 -5.5825 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6454 4.3952 -4.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6570 3.4998 -5.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9698 5.4589 -6.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0918 3.1371 -6.6564 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7171 3.7021 -6.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9216 3.7669 -6.0176 C 0 0 1 0 0 0 0 0 0 0 0 0 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1 0 0 0 0 M END > ELETRIPTAN > 839 $$$$ edesign 196196 0 0 0 0 0 0 0 0 0 3.8490 1.7758 -0.9013 O 0 0 0 0 0 0 0 0 0 6.2452 1.9793 -4.5363 O 0 0 0 0 0 0 0 0 0 9.8141 2.3266 -4.5551 O 0 0 0 0 0 0 0 0 0 12.1368 4.3345 -6.0575 O 0 0 0 0 0 0 0 0 0 3.0571 4.2246 -4.3463 O 0 0 0 0 0 0 0 0 0 11.8244 1.7096 -10.2489 O 0 0 0 0 0 0 0 0 0 4.2282 2.0337 -16.9912 O 0 0 0 0 0 0 0 0 0 1.3229 0.9173 -7.1572 O 0 0 0 0 0 0 0 0 0 1.3034 0.4982 -13.2915 O 0 0 0 0 0 0 0 0 0 7.5889 1.0075 -15.2316 O 0 0 0 0 0 0 0 0 0 -1.3847 2.5348 -10.9536 O 0 0 0 0 0 0 0 0 0 10.4326 4.3486 -13.7703 O 0 0 0 0 0 0 0 0 0 8.5092 3.7122 -3.4487 N 0 0 0 0 0 0 0 0 0 5.2073 3.0836 -2.9365 N 0 0 0 0 0 0 0 0 0 10.1399 3.6346 -6.7743 N 0 0 0 0 0 0 0 0 0 12.0379 3.6903 -9.2535 N 0 0 0 0 0 0 0 0 0 2.7661 2.2667 -5.4106 N 0 0 0 0 0 0 0 0 0 5.1427 2.1012 -14.9502 N 0 0 0 0 0 0 0 0 0 2.0976 2.1498 -14.5446 N 0 0 0 0 0 0 0 0 0 0.8058 2.1080 -11.1404 N 0 0 0 0 0 0 0 0 0 0.2931 2.6195 -8.1329 N 0 0 0 0 0 0 0 0 0 11.2395 2.5732 -12.6674 N 0 0 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5.8439 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2022 5.4034 4.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7154 6.4198 3.7266 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4237 7.6279 3.6856 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8807 8.8031 2.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9726 9.3688 2.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1702 9.6693 2.8646 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7318 7.7640 4.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7116 8.3923 3.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1623 10.2268 1.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6905 11.5982 1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7554 12.6240 1.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4974 10.4673 2.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0399 11.7799 2.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1889 5.4353 3.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7580 0.2823 4.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3823 -0.9186 2.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9877 -1.3847 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8103 -1.9219 2.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4191 -1.2224 1.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1683 3.0774 3.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2905 1.5170 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4.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3026 7.7471 5.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3618 8.6400 8.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5543 6.9520 9.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2301 5.5292 5.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8190 5.4281 6.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3299 5.2822 7.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2627 7.2762 6.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5613 8.7665 9.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8529 8.5084 7.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4496 9.5239 7.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0809 5.9217 9.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9804 5.7139 6.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4482 3.9819 9.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4977 2.0707 9.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 1.3653 8.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2345 2.1987 9.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0291 2.8969 5.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0986 5.5180 4.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0181 8.5084 2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5831 9.5584 3.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2198 8.6352 1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6123 10.2819 1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6358 8.4061 5.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0941 6.7815 4.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8527 7.7183 2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6698 8.5650 3.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3134 9.5457 1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6135 11.5828 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7254 11.8500 1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9046 13.3753 1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4656 13.0959 2.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3275 10.5908 3.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1881 9.6446 2.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5208 11.5857 1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7283 12.2740 2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 9 1 0 0 0 0 2 4 2 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 51 1 0 0 0 0 6 50 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 11 64 1 0 0 0 0 12 65 1 0 0 0 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1 0 0 0 0 42101 1 0 0 0 0 42102 1 0 0 0 0 43 44 2 0 0 0 0 43103 1 0 0 0 0 44 45 1 0 0 0 0 44104 1 0 0 0 0 45 46 2 0 0 0 0 45105 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 47 49 2 0 0 0 0 47 50 1 0 0 0 0 48106 1 0 0 0 0 48107 1 0 0 0 0 48108 1 0 0 0 0 50109 1 0 0 0 0 51 52 2 0 0 0 0 51110 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 57 1 0 0 0 0 54 55 1 0 0 0 0 54111 1 0 0 0 0 54112 1 0 0 0 0 55 56 1 0 0 0 0 55113 1 0 0 0 0 55114 1 0 0 0 0 56 58 1 0 0 0 0 56 59 1 0 0 0 0 57 58 1 0 0 0 0 57115 1 0 0 0 0 57116 1 0 0 0 0 58117 1 0 0 0 0 58118 1 0 0 0 0 59 60 1 0 0 0 0 59 62 1 0 0 0 0 59119 1 0 0 0 0 60 61 1 0 0 0 0 60120 1 0 0 0 0 60121 1 0 0 0 0 61 63 1 0 0 0 0 61122 1 0 0 0 0 61123 1 0 0 0 0 62 63 1 0 0 0 0 62124 1 0 0 0 0 62125 1 0 0 0 0 63126 1 0 0 0 0 63127 1 0 0 0 0 M END > RIFAPENTINE > 841 $$$$ edesign 20 21 0 0 0 0 0 0 0 0999 V2000 1.1465 3.2676 0.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0234 -2.7189 -0.0066 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3708 0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3094 1.3679 -0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0883 0.7065 0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 -0.6712 -0.0123 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2914 -0.0330 -0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1402 -2.0433 0.0107 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 -0.4101 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1457 2.0523 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3225 1.7584 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5857 2.0871 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8155 -1.7951 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6689 2.7813 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4067 1.3702 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6411 2.7179 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6588 2.7083 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4622 -2.9583 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7715 -1.3070 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 14 2 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 10 1 0 0 0 0 5 12 2 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 M END > TEMOZOLOMIDE > 842 $$$$ edesign 26 26 0 0 0 0 0 0 0 0 0 -1.5786 3.1092 0.0341 O 0 0 0 0 0 0 0 0 0 0.2920 3.0890 2.0448 O 0 0 0 0 0 0 0 0 0 -0.0178 1.4634 0.0101 N 0 0 0 0 0 0 0 0 0 2.2090 4.0319 1.4464 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.1803 2.3064 0.0032 C 0 0 0 0 0 0 0 0 0 -1.4199 -0.4332 -0.4224 C 0 0 0 0 0 0 0 0 0 -2.2620 0.7867 0.0178 C 0 0 0 0 0 0 0 0 0 -1.2767 1.9346 0.0188 C 0 0 0 0 0 0 0 0 0 1.1705 3.1964 -1.2413 C 0 0 0 0 0 0 0 0 0 1.1942 3.1698 1.2382 C 0 0 0 0 0 0 0 0 0 1.2822 2.3240 -2.4932 C 0 0 0 0 0 0 0 0 0 2.0687 1.6750 -0.0087 H 0 0 0 0 0 0 0 0 0 0.7361 -0.3674 -0.7172 H 0 0 0 0 0 0 0 0 0 0.2291 -0.3837 0.9982 H 0 0 0 0 0 0 0 0 0 -1.4779 -0.5784 -1.5011 H 0 0 0 0 0 0 0 0 0 -1.7304 -1.3334 0.1081 H 0 0 0 0 0 0 0 0 0 -3.0627 0.9756 -0.6972 H 0 0 0 0 0 0 0 0 0 -2.6701 0.6283 1.0160 H 0 0 0 0 0 0 0 0 0 0.2401 3.7632 -1.2753 H 0 0 0 0 0 0 0 0 0 2.0144 3.8853 -1.2020 H 0 0 0 0 0 0 0 0 0 0.4384 1.6352 -2.5325 H 0 0 0 0 0 0 0 0 0 1.2752 2.9581 -3.3797 H 0 0 0 0 0 0 0 0 0 2.2126 1.7572 -2.4592 H 0 0 0 0 0 0 0 0 0 2.2180 4.5876 2.2414 H 0 0 0 0 0 0 0 0 0 2.9306 4.0965 0.8014 H 0 0 0 0 0 0 0 0 0 1 9 2 0 2 0 0 2 11 2 0 2 0 0 3 5 1 0 2 0 0 3 6 1 0 2 0 0 3 9 1 0 2 0 0 4 11 1 0 2 0 0 4 25 1 0 2 0 0 4 26 1 0 2 0 0 5 7 1 0 2 0 0 5 14 1 0 2 0 0 5 15 1 0 2 0 0 6 10 1 0 2 0 0 6 11 1 0 2 0 0 6 13 1 0 2 0 0 7 8 1 0 2 0 0 7 16 1 0 2 0 0 7 17 1 0 2 0 0 8 9 1 0 2 0 0 8 18 1 0 2 0 0 8 19 1 0 2 0 0 10 12 1 0 2 0 0 10 20 1 0 2 0 0 10 21 1 0 2 0 0 12 22 1 0 2 0 0 12 23 1 0 2 0 0 12 24 1 0 2 0 0 M END > LEVETIRACETAM > 843 $$$$ edesign 43 43 0 0 0 0 0 0 0 0 0 0.4833 1.8649 0.2713 O 0 0 0 0 0 0 0 0 0 -1.8144 0.5681 -0.8621 O 0 0 0 0 0 0 0 0 0 -1.1728 0.3575 2.7390 O 0 0 0 0 0 0 0 0 0 -3.9153 1.2130 2.6582 O 0 0 0 0 0 0 0 0 0 0.8040 -1.5157 -3.3167 O 0 0 0 0 0 0 0 0 0 1.2917 4.3239 1.2090 O 0 0 0 0 0 0 0 0 0 3.3656 3.8367 0.5824 O 0 0 0 0 0 0 0 0 0 0.5872 -1.5572 -1.1091 N 0 0 0 0 0 0 0 0 0 3.0426 -0.1067 -2.2403 N 0 0 0 0 0 0 0 0 0 3.9847 -2.1175 -1.5693 N 0 0 0 0 0 0 0 0 0 4.5111 -1.1681 -3.6888 N 0 0 0 0 0 0 0 0 0 0.3142 0.4517 0.2764 C 0 0 0 0 0 0 0 0 0 0.9222 -0.1348 -1.0048 C 0 0 0 0 0 0 0 0 0 -1.1774 0.1158 0.3344 C 0 0 0 0 0 0 0 0 0 2.4452 0.0374 -0.9104 C 0 0 0 0 0 0 0 0 0 -1.8098 0.8097 1.5425 C 0 0 0 0 0 0 0 0 0 2.7287 1.4166 -0.3718 C 0 0 0 0 0 0 0 0 0 1.7859 2.1758 0.1530 C 0 0 0 0 0 0 0 0 0 -3.3013 0.4738 1.6005 C 0 0 0 0 0 0 0 0 0 0.5554 -2.1552 -2.3165 C 0 0 0 0 0 0 0 0 0 2.2019 3.4954 0.6597 C 0 0 0 0 0 0 0 0 0 3.8317 -1.1124 -2.4948 C 0 0 0 0 0 0 0 0 0 0.2109 -3.6183 -2.4239 C 0 0 0 0 0 0 0 0 0 0.8176 0.0279 1.1453 H 0 0 0 0 0 0 0 0 0 0.5409 0.4003 -1.8745 H 0 0 0 0 0 0 0 0 0 -1.3035 -0.9628 0.4278 H 0 0 0 0 0 0 0 0 0 2.8595 -0.7135 -0.2377 H 0 0 0 0 0 0 0 0 0 -1.6836 1.8884 1.4491 H 0 0 0 0 0 0 0 0 0 0.3884 -2.0685 -0.3092 H 0 0 0 0 0 0 0 0 0 3.7387 1.7963 -0.4171 H 0 0 0 0 0 0 0 0 0 -3.4266 -0.5935 1.7828 H 0 0 0 0 0 0 0 0 0 -3.7704 0.7380 0.6527 H 0 0 0 0 0 0 0 0 0 -1.6794 1.5246 -0.9062 H 0 0 0 0 0 0 0 0 0 -1.3077 -0.5990 2.7831 H 0 0 0 0 0 0 0 0 0 1.1224 -4.2121 -2.3566 H 0 0 0 0 0 0 0 0 0 -0.4627 -3.8935 -1.6122 H 0 0 0 0 0 0 0 0 0 -0.2764 -3.8077 -3.3803 H 0 0 0 0 0 0 0 0 0 -4.8519 0.9727 2.6601 H 0 0 0 0 0 0 0 0 0 3.3923 -2.1652 -0.8027 H 0 0 0 0 0 0 0 0 0 4.6851 -2.7789 -1.6829 H 0 0 0 0 0 0 0 0 0 5.0983 -1.9166 -3.8782 H 0 0 0 0 0 0 0 0 0 4.4031 -0.4590 -4.3418 H 0 0 0 0 0 0 0 0 0 1.5647 5.1899 1.5416 H 0 0 0 0 0 0 0 0 0 1 12 1 0 2 0 0 1 18 1 0 2 0 0 14 2 1 0 2 0 0 2 33 1 0 2 0 0 16 3 1 0 2 0 0 3 34 1 0 2 0 0 4 19 1 0 2 0 0 4 38 1 0 2 0 0 5 20 2 0 2 0 0 6 21 1 0 2 0 0 6 43 1 0 2 0 0 7 21 2 0 2 0 0 13 8 1 0 2 0 0 8 20 1 0 2 0 0 8 29 1 0 2 0 0 15 9 1 0 2 0 0 9 22 2 0 2 0 0 10 22 1 0 2 0 0 10 39 1 0 2 0 0 10 40 1 0 2 0 0 11 22 1 0 2 0 0 11 41 1 0 2 0 0 11 42 1 0 2 0 0 12 13 1 0 2 0 0 12 14 1 0 2 0 0 12 24 1 0 2 0 0 13 15 1 0 2 0 0 13 25 1 0 2 0 0 14 16 1 0 2 0 0 14 26 1 0 2 0 0 15 17 1 0 2 0 0 15 27 1 0 2 0 0 16 19 1 0 2 0 0 16 28 1 0 2 0 0 17 18 2 0 2 0 0 17 30 1 0 2 0 0 18 21 1 0 2 0 0 19 31 1 0 2 0 0 19 32 1 0 2 0 0 20 23 1 0 2 0 0 23 35 1 0 2 0 0 23 36 1 0 2 0 0 23 37 1 0 2 0 0 M END > ZANAMIVIR > 844 $$$$ edesign 31 32 0 0 0 0 0 0 0 0 0 -0.9611 1.3790 -0.4643 N 0 0 0 0 0 0 0 0 0 1.1649 1.2298 -0.8027 N 0 0 0 0 0 0 0 0 0 -1.5593 -1.1045 -0.1844 C 0 0 0 0 0 0 0 0 0 -0.8571 -2.1576 0.6336 C 0 0 0 0 0 0 0 0 0 -1.2867 -2.4358 1.9179 C 0 0 0 0 0 0 0 0 0 -0.6241 0.0530 -0.4224 C 0 0 0 0 0 0 0 0 0 -1.9843 -1.7014 -1.5275 C 0 0 0 0 0 0 0 0 0 -0.6427 -3.4016 2.6681 C 0 0 0 0 0 0 0 0 0 0.2128 -2.8494 0.0977 C 0 0 0 0 0 0 0 0 0 -2.4569 -1.6855 2.5001 C 0 0 0 0 0 0 0 0 0 0.4309 -4.0898 2.1340 C 0 0 0 0 0 0 0 0 0 0.8570 -3.8155 0.8481 C 0 0 0 0 0 0 0 0 0 0.7038 -0.0185 -0.6354 C 0 0 0 0 0 0 0 0 0 -1.1103 -3.7040 4.0684 C 0 0 0 0 0 0 0 0 0 0.1733 2.0721 -0.7015 C 0 0 0 0 0 0 0 0 0 -2.4407 -0.7549 0.3531 H 0 0 0 0 0 0 0 0 0 -1.1029 -2.0510 -2.0650 H 0 0 0 0 0 0 0 0 0 -2.6607 -2.5386 -1.3553 H 0 0 0 0 0 0 0 0 0 -2.4922 -0.9397 -2.1191 H 0 0 0 0 0 0 0 0 0 0.5454 -2.6354 -0.9073 H 0 0 0 0 0 0 0 0 0 -3.3855 -2.1695 2.1977 H 0 0 0 0 0 0 0 0 0 -2.3842 -1.6863 3.5877 H 0 0 0 0 0 0 0 0 0 -2.4472 -0.6582 2.1361 H 0 0 0 0 0 0 0 0 0 0.9343 -4.8443 2.7203 H 0 0 0 0 0 0 0 0 0 1.6928 -4.3563 0.4293 H 0 0 0 0 0 0 0 0 0 -1.8495 1.7510 -0.3492 H 0 0 0 0 0 0 0 0 0 1.2939 -0.9225 -0.6660 H 0 0 0 0 0 0 0 0 0 -1.8643 -4.4906 4.0377 H 0 0 0 0 0 0 0 0 0 -0.2642 -4.0351 4.6705 H 0 0 0 0 0 0 0 0 0 -1.5408 -2.8052 4.5098 H 0 0 0 0 0 0 0 0 0 0.2477 3.1458 -0.7921 H 0 0 0 0 0 0 0 0 0 1 6 1 0 2 0 0 1 15 1 0 2 0 0 1 26 1 0 2 0 0 2 13 1 0 2 0 0 2 15 2 0 2 0 0 3 4 1 0 2 0 0 3 6 1 0 2 0 0 3 7 1 0 2 0 0 3 16 1 0 2 0 0 4 5 1 0 2 0 0 4 9 2 0 2 0 0 5 8 2 0 2 0 0 5 10 1 0 2 0 0 6 13 2 0 2 0 0 7 17 1 0 2 0 0 7 18 1 0 2 0 0 7 19 1 0 2 0 0 8 11 1 0 2 0 0 8 14 1 0 2 0 0 9 12 1 0 2 0 0 9 20 1 0 2 0 0 10 21 1 0 2 0 0 10 22 1 0 2 0 0 10 23 1 0 2 0 0 11 12 2 0 2 0 0 11 24 1 0 2 0 0 12 25 1 0 2 0 0 13 27 1 0 2 0 0 14 28 1 0 2 0 0 14 29 1 0 2 0 0 14 30 1 0 2 0 0 15 31 1 0 2 0 0 M END > DEXMEDETOMIDINE > 845 $$$$ edesign 36 38 0 0 0 0 0 0 0 0999 V2000 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7792 3.7683 -7.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0998 2.4087 -8.6899 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1762 2.1882 0.0026 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 2.7424 -5.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8848 2.4180 -3.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2722 2.1031 -6.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4766 3.8507 -5.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7435 1.8062 -1.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3712 0.9446 -6.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0238 3.3294 -3.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1705 1.1983 -3.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0749 2.7474 -7.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4602 3.0170 -2.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 0.9017 -2.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8943 -0.2934 -7.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0045 1.0885 -6.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2232 2.0623 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0497 -1.3688 -7.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8388 0.0055 -6.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3133 -1.2212 -7.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0314 4.8180 -5.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3842 3.7047 -4.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8015 4.2744 -3.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8375 0.4917 -3.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2076 3.7173 -1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8141 -0.0409 -1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9582 -0.4100 -7.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4159 2.0456 -6.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 1.8728 2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3420 3.1356 1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1824 1.5665 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4535 -2.3278 -7.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 0.1157 -6.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9703 -2.0661 -7.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 10 1 0 0 0 0 1 19 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 25 1 0 0 0 0 13 16 2 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 20 1 0 0 0 0 17 29 1 0 0 0 0 18 21 2 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > ROFECOXIB > DISCONTINUED > 846 $$$$ edesign 54 56 0 0 0 0 0 0 0 0999 V2000 -0.0162 1.3432 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0623 -0.5971 -0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3012 -0.3496 -2.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4966 -2.6155 -4.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8543 -0.2188 -3.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5581 -1.5308 -4.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4884 -1.6106 -2.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5809 -2.6538 -3.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4143 0.8583 -2.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4639 -0.3880 -1.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1835 -3.9740 -4.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6736 -2.3231 -5.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6216 -1.7030 -1.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8091 -3.7955 -3.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8471 -2.8430 -1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9476 -3.8970 -2.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9210 -2.9365 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1174 -5.1404 -1.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6481 -2.1783 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2352 -3.7063 1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4303 -2.8602 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6677 -0.7827 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2474 -2.1569 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 -0.0774 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2658 -0.7592 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5676 0.6045 -3.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0374 -0.0330 -4.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 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-6.1631 -4.2589 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4164 -3.9401 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6106 -0.2560 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3052 -2.6848 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 1.0025 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8146 1.8380 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 54 1 0 0 0 0 2 26 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 2 0 0 0 0 13 43 1 0 0 0 0 14 16 2 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 22 24 2 0 0 0 0 22 51 1 0 0 0 0 23 25 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 M END > BEXAROTENE > 847 $$$$ edesign 28 28 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -2.0656 -0.1709 1.2420 O 0 0 0 0 0 0 0 0 0 -2.7558 -2.5420 -0.2281 O 0 0 0 0 0 0 0 0 0 0.5787 4.1144 0.0182 O 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -1.4157 -2.0577 -0.1212 C 0 0 0 0 0 0 0 0 0 1.2791 1.8355 -0.0003 C 0 0 0 0 0 0 0 0 0 1.5802 3.1945 0.0041 C 0 0 0 0 0 0 0 0 0 2.3028 0.9024 -0.0094 C 0 0 0 0 0 0 0 0 0 2.9023 3.6078 -0.0063 C 0 0 0 0 0 0 0 0 0 3.6205 1.3217 -0.0197 C 0 0 0 0 0 0 0 0 0 3.9195 2.6711 -0.0211 C 0 0 0 0 0 0 0 0 0 1.2000 5.4013 0.0193 C 0 0 0 0 0 0 0 0 0 -1.9862 -0.1019 -0.8214 H 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 -0.9406 -2.4942 0.7573 H 0 0 0 0 0 0 0 0 0 -0.8559 -2.3374 -1.0137 H 0 0 0 0 0 0 0 0 0 2.0719 -0.1526 -0.0080 H 0 0 0 0 0 0 0 0 0 3.1387 4.6616 -0.0033 H 0 0 0 0 0 0 0 0 0 -1.5464 -0.5720 1.9524 H 0 0 0 0 0 0 0 0 0 4.4178 0.5932 -0.0264 H 0 0 0 0 0 0 0 0 0 4.9499 2.9947 -0.0293 H 0 0 0 0 0 0 0 0 0 -2.6997 -3.5038 -0.3106 H 0 0 0 0 0 0 0 0 0 0.4325 6.1752 0.0305 H 0 0 0 0 0 0 0 0 0 1.8288 5.5004 0.9041 H 0 0 0 0 0 0 0 0 0 1.8124 5.5099 -0.8758 H 0 0 0 0 0 0 0 0 0 1 6 1 0 2 0 0 1 8 1 0 2 0 0 5 2 1 0 2 0 0 2 22 1 0 2 0 0 3 7 1 0 2 0 0 3 25 1 0 2 0 0 4 9 1 0 2 0 0 4 14 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 15 1 0 2 0 0 6 16 1 0 2 0 0 6 17 1 0 2 0 0 7 18 1 0 2 0 0 7 19 1 0 2 0 0 8 9 1 0 2 0 0 8 10 2 0 2 0 0 9 11 2 0 2 0 0 10 12 1 0 2 0 0 10 20 1 0 2 0 0 11 13 1 0 2 0 0 11 21 1 0 2 0 0 12 13 2 0 2 0 0 12 23 1 0 2 0 0 13 24 1 0 2 0 0 14 26 1 0 2 0 0 14 27 1 0 2 0 0 14 28 1 0 2 0 0 M END > GUAIFENESIN > 848 $$$$ edesign 41 44 0 0 0 0 0 0 0 0999 -0.0183 1.4966 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1793 2.2345 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 1.7831 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8757 -0.6603 1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7285 -0.7154 -0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -0.4806 0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6072 3.9163 0.0268 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8239 0.3241 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1802 2.2588 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8116 -2.1670 -2.1064 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 3.6105 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3986 2.5821 0.1233 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6153 -0.0357 -1.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 -2.2304 -0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -2.7380 -0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9835 -0.7264 -1.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3363 -1.4388 2.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0840 -1.0558 1.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1574 -2.7544 -2.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1741 -2.0190 2.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 -1.8247 2.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3893 -0.0231 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9060 0.1976 -0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1453 1.7743 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9063 4.3279 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 1.0179 -1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1718 -0.1293 -2.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1422 -2.5847 -1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2177 -2.5898 0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6674 -2.4343 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1432 -3.8255 -1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6171 -0.3021 -2.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4518 -0.5727 -0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7315 -1.5889 2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1524 -0.9077 1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6934 -2.5023 -1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6991 -2.3587 -3.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0783 -3.8379 -2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 -2.6260 3.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1901 -2.2760 3.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 10 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 13 2 0 0 0 0 5 7 2 0 0 0 0 5 18 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 19 1 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 2 0 0 0 0 10 25 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 11 17 1 0 0 0 0 12 26 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 21 2 0 0 0 0 18 35 1 0 0 0 0 19 22 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > KETOTIFEN > 849 $$$$ edesign 45 47 0 0 0 0 0 0 0 0999 -0.0162 1.3417 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0787 2.0834 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7424 -0.4083 -0.0167 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3900 1.3110 -0.0137 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7677 -4.5343 3.1097 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9447 -0.7667 0.0073 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0405 3.2952 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2172 1.5918 1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2248 -4.4047 1.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6090 -5.7175 3.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5543 0.9062 1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0088 -0.3522 0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3882 -3.0289 1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9194 -6.8738 2.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9626 1.5213 -0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5561 -5.5159 1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6234 1.5704 0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7114 -0.3839 1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0595 -2.2752 1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8500 0.9442 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9362 -1.0143 1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4025 -6.7774 1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2144 -0.9706 0.8110 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7344 -8.2222 3.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0209 -8.6201 4.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8761 1.7904 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3677 2.6664 1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6891 1.2131 2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2320 -5.7840 4.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1523 -2.4831 1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6889 -3.1165 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9296 -5.4034 0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4992 2.5796 0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8759 -0.8992 2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2955 -2.8210 0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7589 -2.1876 2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6836 1.4618 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0584 -2.0220 1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6537 -7.6638 1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9137 -8.1723 4.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5048 -8.9639 2.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2504 -7.8784 5.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8871 -9.5954 4.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8416 -8.6700 3.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 27 1 0 0 0 0 2 4 1 0 0 0 0 2 7 2 0 0 0 0 3 5 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 17 2 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 21 2 0 0 0 0 13 24 1 0 0 0 0 13 22 1 0 0 0 0 14 20 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 23 2 0 0 0 0 15 25 1 0 0 0 0 17 23 1 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 19 22 2 0 0 0 0 19 35 1 0 0 0 0 20 24 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > PIOGLITAZONE > 850 $$$$ edesign 33 33 0 0 0 0 0 0 0 0999 V2000 5.4072 8.2582 -0.8786 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0401 1.5480 -0.8103 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3131 5.4470 0.1160 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2607 3.4312 -0.5608 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2375 1.4036 -1.2811 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 3.4261 0.2669 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1572 0.1034 -1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6385 -0.5658 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1631 -0.1660 -2.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 6.1136 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 2.1275 -0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5141 7.4087 -0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7278 5.4832 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2323 4.0931 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7074 8.0644 -0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9182 6.1434 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9090 7.4317 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8151 -0.3026 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6109 -0.1598 0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7257 -1.6406 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0781 -0.3739 1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1355 0.2400 -1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8203 0.3108 -3.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 -1.2408 -2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4667 5.9446 0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5767 7.9027 -0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7356 4.4778 0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 9.0716 -1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8572 5.6537 0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1214 1.8000 -1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1300 0.4984 -1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7751 3.8609 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8663 2.5180 0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 7 1 0 0 0 0 2 11 2 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 3 25 1 0 0 0 0 4 11 1 0 0 0 0 4 14 2 0 0 0 0 5 11 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 13 16 2 0 0 0 0 13 27 1 0 0 0 0 15 17 2 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 M END > PROGUANIL > 851 $$$$ edesign 25 27 0 0 0 0 0 0 0 0999 V2000 1.1401 3.2739 0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 1.3631 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 -0.6759 -0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8569 1.5038 -0.0377 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8297 3.3834 -0.0181 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7719 2.5694 -0.0418 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0851 3.6603 -0.0295 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2116 -0.7150 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1439 2.0539 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3604 1.3402 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1997 2.0380 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3902 -0.0304 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3177 -0.0527 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3758 1.3712 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2088 -2.2220 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6574 2.0568 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1982 3.1180 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3289 -0.5645 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2355 -0.6218 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3060 1.9195 0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1983 -2.5908 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1030 -2.5842 -0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3232 -2.5809 -0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7392 2.4979 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 8 2 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 17 2 0 0 0 0 5 7 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 8 9 1 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 M END > PEMIROLAST > 852 $$$$ edesign 144147 0 0 0 0 0 0 0 0999 0.6584 3.0517 -0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8323 1.5254 -0.6861 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9744 3.7245 -1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 1.0990 -1.9704 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2858 3.3473 -2.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5097 1.8368 -2.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5080 0.9131 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4018 0.9560 -1.1829 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6999 0.3533 0.8332 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 -0.0679 1.2960 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9009 1.1633 1.4773 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3736 2.0095 2.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 0.7149 1.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8494 -0.7739 2.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5330 -0.9991 -2.6048 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1518 -1.8286 0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9083 -0.0119 0.5653 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0388 0.9701 -0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6155 0.2433 -1.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9944 -0.3203 -1.4685 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2872 -0.5755 0.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8639 -1.3022 -0.3024 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3291 -3.0056 -0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1274 -1.4799 3.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9383 -1.7237 2.1417 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4516 -0.7435 0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9084 0.0198 -2.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5515 -0.4892 -3.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8156 -1.3490 -4.8747 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0538 -0.5877 -2.1918 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 -0.2677 -4.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4048 -2.6444 -4.9136 O 0 0 0 0 0 0 0 0 0 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0 0 43 48 1 0 0 0 0 43112 1 0 0 0 0 44113 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 50 1 0 0 0 0 47 51 1 0 0 0 0 47114 1 0 0 0 0 48 49 1 0 0 0 0 49115 1 0 0 0 0 49116 1 0 0 0 0 49117 1 0 0 0 0 50118 1 0 0 0 0 50119 1 0 0 0 0 50120 1 0 0 0 0 51 52 1 0 0 0 0 51121 1 0 0 0 0 51122 1 0 0 0 0 52 53 1 0 0 0 0 52 56 1 0 0 0 0 52123 1 0 0 0 0 53124 1 0 0 0 0 53125 1 0 0 0 0 53126 1 0 0 0 0 54 65 2 0 0 0 0 54 55 1 0 0 0 0 54127 1 0 0 0 0 55 56 2 0 0 0 0 55128 1 0 0 0 0 56129 1 0 0 0 0 57 60 1 0 0 0 0 57130 1 0 0 0 0 57131 1 0 0 0 0 57132 1 0 0 0 0 58 59 1 0 0 0 0 58133 1 0 0 0 0 58134 1 0 0 0 0 59 60 1 0 0 0 0 59 62 1 0 0 0 0 59135 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 63 65 1 0 0 0 0 63136 1 0 0 0 0 64137 1 0 0 0 0 64138 1 0 0 0 0 64139 1 0 0 0 0 65140 1 0 0 0 0 66141 1 0 0 0 0 67142 1 0 0 0 0 67143 1 0 0 0 0 67144 1 0 0 0 0 M END > SIROLIMUS > 853 $$$$ edesign 56 60 0 0 0 0 0 0 0 0999 -0.0166 1.3753 0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3563 1.5477 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0028 -0.0034 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 -0.6954 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0973 2.1148 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4762 0.0817 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1575 -2.1083 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1910 -0.7280 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3123 2.0589 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2426 -2.0903 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 -2.7879 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5562 2.3941 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9073 -3.1804 -1.1489 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4477 -2.8845 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 2.8892 1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3055 3.5869 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9274 -4.9762 -2.6980 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0313 -4.2675 -1.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4518 -6.2588 -3.1006 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5641 -0.4671 -0.0367 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4453 3.6042 -0.1611 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3519 -4.7852 -2.2286 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2444 -3.8137 -1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3835 -0.0753 0.1244 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9404 -4.3222 -3.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0685 -4.1382 0.1814 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7798 1.8285 -0.1437 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8533 -4.3536 -3.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0192 -7.3298 -2.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0498 -6.0436 -1.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7054 0.1662 1.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5442 -7.2912 -2.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0088 3.1908 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1252 1.5329 -0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1831 -2.6210 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2848 -3.8177 0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2030 -2.2930 0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7078 2.9097 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 2.9267 2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3369 4.0836 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1139 4.0665 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1466 -3.8514 -2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 -4.9512 -0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 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13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 23 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 17 28 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 29 1 0 0 0 0 19 44 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 22 30 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 31 1 0 0 0 0 27 47 1 0 0 0 0 29 32 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 32 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > MOXIFLOXACIN > 854 $$$$ edesign 57 63 0 0 0 0 0 0 0 0 0 -0.1508 1.2463 0.4940 O 0 0 0 0 0 0 0 0 0 1.3532 2.8588 1.0138 O 0 0 0 0 0 0 0 0 0 -4.3899 -5.8149 -6.4169 O 0 0 0 0 0 0 0 0 0 -1.4598 -2.0437 -0.4356 C 0 0 0 0 0 0 0 0 0 -1.4656 -2.1001 1.0741 C 0 0 0 0 0 0 0 0 0 -0.4841 -0.9745 1.5045 C 0 0 0 0 0 0 0 0 0 -1.1284 -0.5900 -0.8284 C 0 0 0 0 0 0 0 0 0 -2.6728 -2.5190 -1.2061 C 0 0 0 0 0 0 0 0 0 -0.1234 -0.1790 0.2355 C 0 0 0 0 0 0 0 0 0 -1.9330 -0.9820 1.9890 C 0 0 0 0 0 0 0 0 0 -3.0306 -3.9440 -0.7727 C 0 0 0 0 0 0 0 0 0 -2.2718 -2.5199 -2.6855 C 0 0 0 0 0 0 0 0 0 -3.6229 -4.9050 -1.7996 C 0 0 0 0 0 0 0 0 0 -0.6117 -0.6442 -2.2603 C 0 0 0 0 0 0 0 0 0 -4.5228 -4.2956 -0.7344 C 0 0 0 0 0 0 0 0 0 -3.4172 -3.0049 -3.5703 C 0 0 0 0 0 0 0 0 0 -1.7404 -1.1753 -3.1571 C 0 0 0 0 0 0 0 0 0 1.3220 -0.4940 -0.1867 C 0 0 0 0 0 0 0 0 0 -3.7234 -4.4344 -3.2306 C 0 0 0 0 0 0 0 0 0 -2.3377 0.3431 -0.7791 C 0 0 0 0 0 0 0 0 0 -3.0337 -2.8394 -5.0359 C 0 0 0 0 0 0 0 0 0 2.0939 0.5907 0.6080 C 0 0 0 0 0 0 0 0 0 -4.6625 -2.1563 -3.3197 C 0 0 0 0 0 0 0 0 0 1.0840 1.7137 0.7390 C 0 0 0 0 0 0 0 0 0 -4.0666 -5.3293 -4.1584 C 0 0 0 0 0 0 0 0 0 -4.0486 -3.5086 -5.9580 C 0 0 0 0 0 0 0 0 0 -4.1811 -4.9636 -5.5700 C 0 0 0 0 0 0 0 0 0 -0.6092 -2.6792 -0.7775 H 0 0 0 0 0 0 0 0 0 -1.3604 -3.1059 1.5166 H 0 0 0 0 0 0 0 0 0 0.3219 -1.1708 2.2175 H 0 0 0 0 0 0 0 0 0 -3.5220 -1.8776 -1.0212 H 0 0 0 0 0 0 0 0 0 -2.6192 -0.2313 1.6249 H 0 0 0 0 0 0 0 0 0 -2.0920 -1.2423 3.0471 H 0 0 0 0 0 0 0 0 0 -2.3911 -4.3672 0.0012 H 0 0 0 0 0 0 0 0 0 -1.4487 -3.2486 -2.7929 H 0 0 0 0 0 0 0 0 0 -3.3693 -5.9641 -1.6825 H 0 0 0 0 0 0 0 0 0 -0.3185 0.3552 -2.5803 H 0 0 0 0 0 0 0 0 0 0.2442 -1.3186 -2.3131 H 0 0 0 0 0 0 0 0 0 -4.8625 -4.9542 0.0692 H 0 0 0 0 0 0 0 0 0 -5.2374 -3.5342 -1.0352 H 0 0 0 0 0 0 0 0 0 -1.3271 -1.3072 -4.1686 H 0 0 0 0 0 0 0 0 0 -2.5419 -0.4482 -3.2297 H 0 0 0 0 0 0 0 0 0 1.6120 -1.4928 0.1312 H 0 0 0 0 0 0 0 0 0 1.4619 -0.3569 -1.2557 H 0 0 0 0 0 0 0 0 0 -2.6572 0.4696 0.2554 H 0 0 0 0 0 0 0 0 0 -2.0658 1.3126 -1.1965 H 0 0 0 0 0 0 0 0 0 -3.1527 -0.0873 -1.3610 H 0 0 0 0 0 0 0 0 0 -2.9863 -1.7747 -5.2669 H 0 0 0 0 0 0 0 0 0 -2.0515 -3.2842 -5.1931 H 0 0 0 0 0 0 0 0 0 2.3725 0.2139 1.5898 H 0 0 0 0 0 0 0 0 0 2.9671 0.9225 0.0524 H 0 0 0 0 0 0 0 0 0 -4.4447 -1.1140 -3.5526 H 0 0 0 0 0 0 0 0 0 -5.4757 -2.5082 -3.9545 H 0 0 0 0 0 0 0 0 0 -4.9555 -2.2413 -2.2733 H 0 0 0 0 0 0 0 0 0 -4.2641 -6.3497 -3.8547 H 0 0 0 0 0 0 0 0 0 -5.0163 -3.0124 -5.8889 H 0 0 0 0 0 0 0 0 0 -3.6962 -3.4405 -6.9933 H 0 0 0 0 0 0 0 0 0 9 1 1 0 2 0 0 1 24 1 0 2 0 0 2 24 2 0 2 0 0 3 27 2 0 2 0 0 4 5 1 0 2 0 0 4 7 1 0 2 0 0 4 8 1 0 2 0 0 4 28 1 0 2 0 0 5 6 1 0 2 0 0 5 10 1 0 2 0 0 5 29 1 0 2 0 0 6 9 1 0 2 0 0 6 10 1 0 2 0 0 6 30 1 0 2 0 0 7 9 1 0 2 0 0 7 14 1 0 2 0 0 7 20 1 0 2 0 0 8 11 1 0 2 0 0 8 12 1 0 2 0 0 8 31 1 0 2 0 0 9 18 1 0 2 0 0 10 32 1 0 2 0 0 10 33 1 0 2 0 0 11 13 1 0 2 0 0 11 15 1 0 2 0 0 11 34 1 0 2 0 0 12 16 1 0 2 0 0 12 17 1 0 2 0 0 12 35 1 0 2 0 0 13 15 1 0 2 0 0 13 19 1 0 2 0 0 13 36 1 0 2 0 0 14 17 1 0 2 0 0 14 37 1 0 2 0 0 14 38 1 0 2 0 0 15 39 1 0 2 0 0 15 40 1 0 2 0 0 16 19 1 0 2 0 0 16 21 1 0 2 0 0 16 23 1 0 2 0 0 17 41 1 0 2 0 0 17 42 1 0 2 0 0 18 22 1 0 2 0 0 18 43 1 0 2 0 0 18 44 1 0 2 0 0 19 25 2 0 2 0 0 20 45 1 0 2 0 0 20 46 1 0 2 0 0 20 47 1 0 2 0 0 21 26 1 0 2 0 0 21 48 1 0 2 0 0 21 49 1 0 2 0 0 22 24 1 0 2 0 0 22 50 1 0 2 0 0 22 51 1 0 2 0 0 23 52 1 0 2 0 0 23 53 1 0 2 0 0 23 54 1 0 2 0 0 25 27 1 0 2 0 0 25 55 1 0 2 0 0 26 27 1 0 2 0 0 26 56 1 0 2 0 0 26 57 1 0 2 0 0 M END > DROSPIRENONE > 855 $$$$ edesign 40 43 0 0 0 0 0 0 0 0999 V2000 1.0878 3.4013 0.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0177 1.4529 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6645 -0.2746 -0.7056 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4654 3.4470 2.1918 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6526 2.1209 3.4118 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3907 0.1589 -0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1023 -0.5730 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3805 1.4698 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7624 1.8637 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5329 0.7230 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1156 2.1930 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3107 2.1415 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 -1.6184 -1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3713 3.0493 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9231 0.7586 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7475 2.3699 1.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 3.0577 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5061 1.9450 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4894 1.5283 2.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0347 0.1908 1.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0043 3.3048 3.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8279 -0.4372 -1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2317 -1.6347 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1583 -0.3597 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9629 -0.3674 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 3.1006 -0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0522 1.5295 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1974 -1.6312 -2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9991 -1.8914 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2873 -2.3324 -0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7902 3.9209 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5212 -0.1026 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2611 3.9581 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5828 2.0043 0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1427 1.7583 4.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0227 0.3258 1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3663 -0.2540 1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1095 -0.4667 2.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9419 4.0161 4.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 17 1 0 0 0 0 4 22 2 0 0 0 0 5 20 1 0 0 0 0 5 22 1 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 13 17 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > ALOSETRON > 856 $$$$ edesign 14 14 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3828 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3991 0.0314 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3803 1.4182 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2075 -0.6784 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1749 2.0925 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5858 -0.6324 -0.0362 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2035 2.0466 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3082 1.9709 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 -1.7582 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1602 3.1724 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8386 -0.7738 0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 2.1780 0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 M END > HYDROQUINONE > 857 $$$$ edesign 35 36 0 0 0 0 0 0 0 0 0 0.0261 0.3290 3.0210 I 0 0 0 0 0 0 0 0 0 -0.0452 0.3612 -3.0130 I 0 0 0 0 0 0 0 0 0 5.1674 -0.1664 -0.0313 I 0 0 0 0 0 0 0 0 0 3.3459 5.5836 -0.0001 I 0 0 0 0 0 0 0 0 0 -0.0164 1.3548 0.0095 O 0 0 0 0 0 0 0 0 0 1.3890 -6.8541 1.2710 O 0 0 0 0 0 0 0 0 0 1.6789 -6.9507 -0.9176 O 0 0 0 0 0 0 0 0 0 5.2159 3.0125 -0.0292 O 0 0 0 0 0 0 0 0 0 2.1414 -4.3646 -1.3076 N 0 0 0 0 0 0 0 0 0 0.0592 -4.2779 -0.0215 C 0 0 0 0 0 0 0 0 0 1.5082 -4.7686 -0.0451 C 0 0 0 0 0 0 0 0 0 0.0392 -2.7710 -0.0132 C 0 0 0 0 0 0 0 0 0 0.0127 -2.0747 -1.2074 C 0 0 0 0 0 0 0 0 0 0.0413 -2.0875 1.1887 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0.0230 -0.7057 1.1993 C 0 0 0 0 0 0 0 0 0 -0.0057 -0.6929 -1.2029 C 0 0 0 0 0 0 0 0 0 1.5317 -6.2710 0.0704 C 0 0 0 0 0 0 0 0 0 1.2797 1.7654 -0.0007 C 0 0 0 0 0 0 0 0 0 1.5781 3.1202 0.0037 C 0 0 0 0 0 0 0 0 0 2.3037 0.8296 -0.0097 C 0 0 0 0 0 0 0 0 0 3.6210 1.2469 -0.0191 C 0 0 0 0 0 0 0 0 0 2.8953 3.5376 -0.0061 C 0 0 0 0 0 0 0 0 0 3.9194 2.6018 -0.0200 C 0 0 0 0 0 0 0 0 0 -0.4627 -4.6433 -0.9059 H 0 0 0 0 0 0 0 0 0 -0.4368 -4.6527 0.8738 H 0 0 0 0 0 0 0 0 0 2.0536 -4.3313 0.7912 H 0 0 0 0 0 0 0 0 0 0.0070 -2.6113 -2.1447 H 0 0 0 0 0 0 0 0 0 0.0575 -2.6340 2.1201 H 0 0 0 0 0 0 0 0 0 3.0540 -4.7948 -1.3248 H 0 0 0 0 0 0 0 0 0 1.6062 -4.7901 -2.0496 H 0 0 0 0 0 0 0 0 0 0.7808 3.8486 0.0146 H 0 0 0 0 0 0 0 0 0 2.0714 -0.2251 -0.0090 H 0 0 0 0 0 0 0 0 0 1.4041 -7.8181 1.3451 H 0 0 0 0 0 0 0 0 0 5.4754 3.0978 -0.9568 H 0 0 0 0 0 0 0 0 0 1 16 1 0 2 0 0 2 17 1 0 2 0 0 3 22 1 0 2 0 0 4 23 1 0 2 0 0 5 15 1 0 2 0 0 5 19 1 0 2 0 0 6 18 1 0 2 0 0 6 34 1 0 2 0 0 7 18 2 0 2 0 0 8 24 1 0 2 0 0 8 35 1 0 2 0 0 11 9 1 0 2 0 0 9 30 1 0 2 0 0 9 31 1 0 2 0 0 10 11 1 0 2 0 0 10 12 1 0 2 0 0 10 25 1 0 2 0 0 10 26 1 0 2 0 0 11 18 1 0 2 0 0 11 27 1 0 2 0 0 12 13 2 0 2 0 0 12 14 1 0 2 0 0 13 17 1 0 2 0 0 13 28 1 0 2 0 0 14 16 2 0 2 0 0 14 29 1 0 2 0 0 15 16 1 0 2 0 0 15 17 2 0 2 0 0 19 20 2 0 2 0 0 19 21 1 0 2 0 0 20 23 1 0 2 0 0 20 32 1 0 2 0 0 21 22 2 0 2 0 0 21 33 1 0 2 0 0 22 24 1 0 2 0 0 23 24 2 0 2 0 0 M END > LEVOTHYROXINE > 858 $$$$ edesign 55 57 0 0 0 0 0 0 0 0 0 -0.0175 1.4400 0.0100 O 0 0 0 0 0 0 0 0 0 -2.1649 0.2086 0.9123 O 0 0 0 0 0 0 0 0 0 -1.8280 -11.0751 6.4550 O 0 0 0 0 0 0 0 0 0 -2.7304 -12.2962 4.1671 O 0 0 0 0 0 0 0 0 0 -1.5268 -1.8791 0.5172 N 0 0 0 0 0 0 0 0 0 -4.1104 -5.9513 1.3311 N 0 0 0 0 0 0 0 0 0 -3.6517 -8.0250 2.2763 N 0 0 0 0 0 0 0 0 0 -3.2188 -6.0860 3.4842 N 0 0 0 0 0 0 0 0 0 -2.3224 -6.0967 5.6585 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.1520 -0.3885 0.9592 C 0 0 0 0 0 0 0 0 0 2.0729 0.8522 0.9571 C 0 0 0 0 0 0 0 0 0 1.3704 1.8394 -0.0011 C 0 0 0 0 0 0 0 0 0 -1.3078 -0.5493 0.5100 C 0 0 0 0 0 0 0 0 0 -2.8001 -2.4092 1.0110 C 0 0 0 0 0 0 0 0 0 -2.7901 -3.9359 0.9111 C 0 0 0 0 0 0 0 0 0 -4.1200 -4.4894 1.4268 C 0 0 0 0 0 0 0 0 0 -3.6483 -6.7111 2.3914 C 0 0 0 0 0 0 0 0 0 -4.5901 -6.6087 0.1130 C 0 0 0 0 0 0 0 0 0 -2.7439 -8.1729 4.4661 C 0 0 0 0 0 0 0 0 0 -3.2108 -8.7964 3.2830 C 0 0 0 0 0 0 0 0 0 -2.7643 -6.7583 4.5317 C 0 0 0 0 0 0 0 0 0 -2.2794 -8.9550 5.5304 C 0 0 0 0 0 0 0 0 0 -3.2021 -10.1934 3.1916 C 0 0 0 0 0 0 0 0 0 -2.2801 -10.3166 5.4204 C 0 0 0 0 0 0 0 0 0 -2.7400 -10.9405 4.2530 C 0 0 0 0 0 0 0 0 0 -1.4314 -10.1707 7.4879 C 0 0 0 0 0 0 0 0 0 -3.2501 -12.6321 2.8790 C 0 0 0 0 0 0 0 0 0 0.2045 -0.3753 -1.0026 H 0 0 0 0 0 0 0 0 0 0.7676 -0.5771 1.9616 H 0 0 0 0 0 0 0 0 0 1.6861 -1.2612 0.5835 H 0 0 0 0 0 0 0 0 0 2.1438 1.2770 1.9584 H 0 0 0 0 0 0 0 0 0 3.0622 0.5929 0.5803 H 0 0 0 0 0 0 0 0 0 1.7827 1.7510 -1.0063 H 0 0 0 0 0 0 0 0 0 1.4741 2.8613 0.3638 H 0 0 0 0 0 0 0 0 0 -2.9376 -2.1140 2.0513 H 0 0 0 0 0 0 0 0 0 -3.6172 -2.0110 0.4094 H 0 0 0 0 0 0 0 0 0 -2.6527 -4.2310 -0.1292 H 0 0 0 0 0 0 0 0 0 -1.9731 -4.3340 1.5127 H 0 0 0 0 0 0 0 0 0 -0.8412 -2.4853 0.1954 H 0 0 0 0 0 0 0 0 0 -4.9371 -4.0913 0.8252 H 0 0 0 0 0 0 0 0 0 -4.2574 -4.1943 2.4670 H 0 0 0 0 0 0 0 0 0 -4.9110 -5.8540 -0.6050 H 0 0 0 0 0 0 0 0 0 -3.7855 -7.2032 -0.3200 H 0 0 0 0 0 0 0 0 0 -5.4306 -7.2583 0.3575 H 0 0 0 0 0 0 0 0 0 -1.9228 -8.4840 6.4345 H 0 0 0 0 0 0 0 0 0 -3.5556 -10.6820 2.2956 H 0 0 0 0 0 0 0 0 0 -2.3420 -5.1275 5.6908 H 0 0 0 0 0 0 0 0 0 -1.9921 -6.6007 6.4186 H 0 0 0 0 0 0 0 0 0 -0.6436 -9.5162 7.1149 H 0 0 0 0 0 0 0 0 0 -2.2881 -9.5702 7.7937 H 0 0 0 0 0 0 0 0 0 -1.0599 -10.7358 8.3427 H 0 0 0 0 0 0 0 0 0 -3.2619 -13.7158 2.7632 H 0 0 0 0 0 0 0 0 0 -4.2649 -12.2455 2.7845 H 0 0 0 0 0 0 0 0 0 -2.6200 -12.1910 2.1066 H 0 0 0 0 0 0 0 0 0 1 10 1 0 2 0 0 1 13 1 0 2 0 0 2 14 2 0 2 0 0 3 25 1 0 2 0 0 3 27 1 0 2 0 0 4 26 1 0 2 0 0 4 28 1 0 2 0 0 5 14 1 0 2 0 0 5 15 1 0 2 0 0 5 40 1 0 2 0 0 6 17 1 0 2 0 0 6 18 1 0 2 0 0 6 19 1 0 2 0 0 7 18 2 0 2 0 0 7 21 1 0 2 0 0 8 18 1 0 2 0 0 8 22 2 0 2 0 0 9 22 1 0 2 0 0 9 48 1 0 2 0 0 9 49 1 0 2 0 0 10 11 1 0 2 0 0 10 14 1 0 2 0 0 10 29 1 0 2 0 0 11 12 1 0 2 0 0 11 30 1 0 2 0 0 11 31 1 0 2 0 0 12 13 1 0 2 0 0 12 32 1 0 2 0 0 12 33 1 0 2 0 0 13 34 1 0 2 0 0 13 35 1 0 2 0 0 15 16 1 0 2 0 0 15 36 1 0 2 0 0 15 37 1 0 2 0 0 16 17 1 0 2 0 0 16 38 1 0 2 0 0 16 39 1 0 2 0 0 17 41 1 0 2 0 0 17 42 1 0 2 0 0 19 43 1 0 2 0 0 19 44 1 0 2 0 0 19 45 1 0 2 0 0 20 21 1 0 2 0 0 20 22 1 0 2 0 0 20 23 2 0 2 0 0 21 24 2 0 2 0 0 23 25 1 0 2 0 0 23 46 1 0 2 0 0 24 26 1 0 2 0 0 24 47 1 0 2 0 0 25 26 2 0 2 0 0 27 50 1 0 2 0 0 27 51 1 0 2 0 0 27 52 1 0 2 0 0 28 53 1 0 2 0 0 28 54 1 0 2 0 0 28 55 1 0 2 0 0 M END > ALFUZOSIN > 859 $$$$ edesign 44 46 0 0 0 0 0 0 0 0 0 5.9256 3.9169 -0.0343 F 0 0 0 0 0 0 0 0 0 -0.0177 1.4528 0.0100 O 0 0 0 0 0 0 0 0 0 10.2186 0.4188 -0.0041 O 0 0 0 0 0 0 0 0 0 1.5071 3.1008 0.0039 O 0 0 0 0 0 0 0 0 0 -2.4676 -1.1527 -3.1837 O 0 0 0 0 0 0 0 0 0 2.1700 0.9538 -0.0135 N 0 0 0 0 0 0 0 0 0 7.6818 1.7783 -0.0646 N 0 0 0 0 0 0 0 0 0 -2.0902 -0.1149 -1.2595 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.5020 -0.3567 -0.0142 C 0 0 0 0 0 0 0 0 0 8.2154 1.1380 1.1449 C 0 0 0 0 0 0 0 0 0 8.2106 1.0240 -1.2088 C 0 0 0 0 0 0 0 0 0 3.5563 1.1621 -0.0264 C 0 0 0 0 0 0 0 0 0 -0.6892 -0.5430 -1.2520 C 0 0 0 0 0 0 0 0 0 6.2964 1.5715 -0.0517 C 0 0 0 0 0 0 0 0 0 9.7439 1.1738 1.1105 C 0 0 0 0 0 0 0 0 0 9.7391 1.0627 -1.1843 C 0 0 0 0 0 0 0 0 0 1.2375 1.9159 0.0005 C 0 0 0 0 0 0 0 0 0 4.0638 2.4544 -0.0242 C 0 0 0 0 0 0 0 0 0 4.4212 0.0762 -0.0355 C 0 0 0 0 0 0 0 0 0 5.4309 2.6597 -0.0368 C 0 0 0 0 0 0 0 0 0 5.7872 0.2802 -0.0481 C 0 0 0 0 0 0 0 0 0 -2.8994 -0.4746 -2.2755 C 0 0 0 0 0 0 0 0 0 -4.3406 -0.0343 -2.2832 C 0 0 0 0 0 0 0 0 0 -0.4733 -0.3976 0.9005 H 0 0 0 0 0 0 0 0 0 1.7544 -0.9147 -0.9159 H 0 0 0 0 0 0 0 0 0 1.7715 -0.9243 0.8765 H 0 0 0 0 0 0 0 0 0 7.8594 1.6722 2.0258 H 0 0 0 0 0 0 0 0 0 7.8773 0.1026 1.1870 H 0 0 0 0 0 0 0 0 0 7.8725 -0.0105 -1.1493 H 0 0 0 0 0 0 0 0 0 7.8508 1.4707 -2.1357 H 0 0 0 0 0 0 0 0 0 -0.6420 -1.6319 -1.2534 H 0 0 0 0 0 0 0 0 0 -0.1864 -0.1564 -2.1386 H 0 0 0 0 0 0 0 0 0 10.1374 0.7458 2.0324 H 0 0 0 0 0 0 0 0 0 10.0803 2.2065 1.0186 H 0 0 0 0 0 0 0 0 0 10.0757 2.0994 -1.1940 H 0 0 0 0 0 0 0 0 0 10.1289 0.5476 -2.0622 H 0 0 0 0 0 0 0 0 0 3.3909 3.2990 -0.0130 H 0 0 0 0 0 0 0 0 0 4.0257 -0.9288 -0.0324 H 0 0 0 0 0 0 0 0 0 6.4592 -0.5651 -0.0601 H 0 0 0 0 0 0 0 0 0 -2.4355 0.4274 -0.5332 H 0 0 0 0 0 0 0 0 0 -4.8331 -0.4182 -3.1766 H 0 0 0 0 0 0 0 0 0 -4.8433 -0.4209 -1.3967 H 0 0 0 0 0 0 0 0 0 -4.3878 1.0547 -2.2818 H 0 0 0 0 0 0 0 0 0 1 21 1 0 2 0 0 2 9 1 0 2 0 0 2 18 1 0 2 0 0 3 16 1 0 2 0 0 3 17 1 0 2 0 0 4 18 2 0 2 0 0 5 23 2 0 2 0 0 6 10 1 0 2 0 0 6 13 1 0 2 0 0 6 18 1 0 2 0 0 7 11 1 0 2 0 0 7 12 1 0 2 0 0 7 15 1 0 2 0 0 8 14 1 0 2 0 0 8 23 1 0 2 0 0 8 41 1 0 2 0 0 9 10 1 0 2 0 0 9 14 1 0 2 0 0 9 25 1 0 2 0 0 10 26 1 0 2 0 0 10 27 1 0 2 0 0 11 16 1 0 2 0 0 11 28 1 0 2 0 0 11 29 1 0 2 0 0 12 17 1 0 2 0 0 12 30 1 0 2 0 0 12 31 1 0 2 0 0 13 19 2 0 2 0 0 13 20 1 0 2 0 0 14 32 1 0 2 0 0 14 33 1 0 2 0 0 15 21 2 0 2 0 0 15 22 1 0 2 0 0 16 34 1 0 2 0 0 16 35 1 0 2 0 0 17 36 1 0 2 0 0 17 37 1 0 2 0 0 19 21 1 0 2 0 0 19 38 1 0 2 0 0 20 22 2 0 2 0 0 20 39 1 0 2 0 0 22 40 1 0 2 0 0 23 24 1 0 2 0 0 24 42 1 0 2 0 0 24 43 1 0 2 0 0 24 44 1 0 2 0 0 M END > LINEZOLID > 860 $$$$ edesign 47 48 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -2.4279 -0.1629 -0.0043 O 0 0 0 0 0 0 0 0 0 -1.2369 -0.1415 -2.0684 O 0 0 0 0 0 0 0 0 0 -3.7320 -1.1586 1.4760 O 0 0 0 0 0 0 0 0 0 2.7824 7.6436 0.0237 O 0 0 0 0 0 0 0 0 0 1.3933 3.3206 0.0066 N 0 0 0 0 0 0 0 0 0 -5.9893 -1.0123 0.0843 N 0 0 0 0 0 0 0 0 0 3.8633 3.8285 -0.0140 N 0 0 0 0 0 0 0 0 0 0.7356 5.3970 0.0227 N 0 0 0 0 0 0 0 0 0 4.4001 6.1112 -0.0060 N 0 0 0 0 0 0 0 0 0 6.0984 4.5450 -0.0314 N 0 0 0 0 0 0 0 0 0 -5.2364 1.3164 -0.0008 C 0 0 0 0 0 0 0 0 0 -4.8775 -0.1379 -0.3122 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -1.2332 -0.5349 0.7323 C 0 0 0 0 0 0 0 0 0 -4.0784 2.2272 -0.4138 C 0 0 0 0 0 0 0 0 0 -6.4953 1.7084 -0.7769 C 0 0 0 0 0 0 0 0 0 -3.6375 -0.5240 0.4522 C 0 0 0 0 0 0 0 0 0 1.3449 1.8564 -0.0008 C 0 0 0 0 0 0 0 0 0 -0.0048 -0.5063 -1.4432 C 0 0 0 0 0 0 0 0 0 2.5170 4.0884 -0.0000 C 0 0 0 0 0 0 0 0 0 2.0888 5.4103 0.0103 C 0 0 0 0 0 0 0 0 0 0.3205 4.1627 0.0154 C 0 0 0 0 0 0 0 0 0 3.1059 6.4663 0.0097 C 0 0 0 0 0 0 0 0 0 4.7630 4.8466 -0.0178 C 0 0 0 0 0 0 0 0 0 -5.4202 1.4244 1.0681 H 0 0 0 0 0 0 0 0 0 -4.6937 -0.2459 -1.3812 H 0 0 0 0 0 0 0 0 0 0.9018 -0.3580 0.5054 H 0 0 0 0 0 0 0 0 0 -1.2755 -0.1063 1.7336 H 0 0 0 0 0 0 0 0 0 -1.1741 -1.6209 0.8041 H 0 0 0 0 0 0 0 0 0 -3.8946 2.1192 -1.4827 H 0 0 0 0 0 0 0 0 0 -4.3341 3.2633 -0.1919 H 0 0 0 0 0 0 0 0 0 -3.1815 1.9479 0.1391 H 0 0 0 0 0 0 0 0 0 -7.3203 1.0596 -0.4827 H 0 0 0 0 0 0 0 0 0 -6.7510 2.7445 -0.5551 H 0 0 0 0 0 0 0 0 0 -6.3115 1.6004 -1.8459 H 0 0 0 0 0 0 0 0 0 1.8549 1.4715 0.8823 H 0 0 0 0 0 0 0 0 0 1.8379 1.4811 -0.8976 H 0 0 0 0 0 0 0 0 0 0.0995 -1.5912 -1.4513 H 0 0 0 0 0 0 0 0 0 0.8259 -0.0573 -1.9878 H 0 0 0 0 0 0 0 0 0 -6.1230 -0.8800 1.0756 H 0 0 0 0 0 0 0 0 0 -6.8160 -0.6543 -0.3701 H 0 0 0 0 0 0 0 0 0 -0.7143 3.8534 0.0181 H 0 0 0 0 0 0 0 0 0 4.1759 2.9103 -0.0210 H 0 0 0 0 0 0 0 0 0 -1.2001 -0.4759 -2.9750 H 0 0 0 0 0 0 0 0 0 6.3864 3.6187 -0.0382 H 0 0 0 0 0 0 0 0 0 6.7566 5.2575 -0.0343 H 0 0 0 0 0 0 0 0 0 1 14 1 0 2 0 0 1 19 1 0 2 0 0 2 15 1 0 2 0 0 2 18 1 0 2 0 0 3 20 1 0 2 0 0 3 45 1 0 2 0 0 4 18 2 0 2 0 0 5 24 2 0 2 0 0 6 19 1 0 2 0 0 6 21 1 0 2 0 0 6 23 1 0 2 0 0 13 7 1 0 2 0 0 7 41 1 0 2 0 0 7 42 1 0 2 0 0 8 21 1 0 2 0 0 8 25 1 0 2 0 0 8 44 1 0 2 0 0 9 22 1 0 2 0 0 9 23 2 0 2 0 0 10 24 1 0 2 0 0 10 25 2 0 2 0 0 11 25 1 0 2 0 0 11 46 1 0 2 0 0 11 47 1 0 2 0 0 13 12 1 0 2 0 0 12 16 1 0 2 0 0 12 17 1 0 2 0 0 12 26 1 0 2 0 0 13 18 1 0 2 0 0 13 27 1 0 2 0 0 14 15 1 0 2 0 0 14 20 1 0 2 0 0 14 28 1 0 2 0 0 15 29 1 0 2 0 0 15 30 1 0 2 0 0 16 31 1 0 2 0 0 16 32 1 0 2 0 0 16 33 1 0 2 0 0 17 34 1 0 2 0 0 17 35 1 0 2 0 0 17 36 1 0 2 0 0 19 37 1 0 2 0 0 19 38 1 0 2 0 0 20 39 1 0 2 0 0 20 40 1 0 2 0 0 21 22 2 0 2 0 0 22 24 1 0 2 0 0 23 43 1 0 2 0 0 M END > VALGANCICLOVIR > 861 $$$$ edesign 123127 0 0 0 0 0 0 0 0 0 2.2398 1.1855 1.9908 O 0 0 0 0 0 0 0 0 0 0.0804 -1.7202 1.3547 O 0 0 0 0 0 0 0 0 0 -0.8021 -5.6807 4.7115 O 0 0 0 0 0 0 0 0 0 0.9244 -7.3934 3.3879 O 0 0 0 0 0 0 0 0 0 -0.8577 -3.4227 5.2855 O 0 0 0 0 0 0 0 0 0 1.3551 -3.0244 3.0465 O 0 0 0 0 0 0 0 0 0 4.1482 2.3428 2.3094 O 0 0 0 0 0 0 0 0 0 -3.0557 -6.1659 6.3247 O 0 0 0 0 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0 -5.4166 6.9190 -3.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1513 7.8344 -2.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8981 7.3283 -4.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 7 1 0 0 0 0 2 12 2 0 0 0 0 3 9 2 0 0 0 0 3 15 1 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 22 2 0 0 0 0 8 16 2 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 11 17 1 0 0 0 0 11 21 2 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 15 23 2 0 0 0 0 15 25 1 0 0 0 0 16 24 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 27 1 0 0 0 0 25 41 1 0 0 0 0 26 28 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 29 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > GEMIFLOXACIN > 864 $$$$ edesign 41 44 0 0 0 0 0 0 0 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0 1 46 1 0 2 0 0 2 23 2 0 2 0 0 3 4 1 0 2 0 0 3 7 1 0 2 0 0 3 9 1 0 2 0 0 3 14 1 0 2 0 0 4 5 1 0 2 0 0 4 8 1 0 2 0 0 4 25 1 0 2 0 0 5 6 1 0 2 0 0 5 13 1 0 2 0 0 5 26 1 0 2 0 0 6 11 1 0 2 0 0 6 12 1 0 2 0 0 6 27 1 0 2 0 0 7 10 1 0 2 0 0 7 19 1 0 2 0 0 8 10 1 0 2 0 0 8 28 1 0 2 0 0 8 29 1 0 2 0 0 9 12 1 0 2 0 0 9 30 1 0 2 0 0 9 31 1 0 2 0 0 10 32 1 0 2 0 0 10 33 1 0 2 0 0 11 16 1 0 2 0 0 11 17 1 0 2 0 0 11 34 1 0 2 0 0 12 20 2 0 2 0 0 13 15 1 0 2 0 0 13 35 1 0 2 0 0 13 36 1 0 2 0 0 14 18 1 0 2 0 0 14 37 1 0 2 0 0 14 38 1 0 2 0 0 15 16 1 0 2 0 0 15 39 1 0 2 0 0 15 40 1 0 2 0 0 16 22 2 0 2 0 0 17 21 1 0 2 0 0 17 41 1 0 2 0 0 17 42 1 0 2 0 0 18 43 1 0 2 0 0 18 44 1 0 2 0 0 18 45 1 0 2 0 0 19 24 3 0 2 0 0 20 47 1 0 2 0 0 20 48 1 0 2 0 0 21 23 1 0 2 0 0 21 49 1 0 2 0 0 21 50 1 0 2 0 0 22 23 1 0 2 0 0 22 51 1 0 2 0 0 24 52 1 0 2 0 0 M END > ETONOGESTREL > 866 $$$$ edesign 194199 0 0 0 0 0 0 0 0999 -3.1773 -8.9459 -9.1346 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6845 8.6848 12.1186 O 0 0 0 0 0 0 0 0 0 0 0 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0.0737 -0.3626 H 0 0 0 0 0 0 0 0 0 -1.0833 4.5539 -7.4480 H 0 0 0 0 0 0 0 0 0 -2.5472 0.7163 -8.5967 H 0 0 0 0 0 0 0 0 0 -2.5472 3.1646 -8.8588 H 0 0 0 0 0 0 0 0 0 2.8709 -2.5169 3.9833 H 0 0 0 0 0 0 0 0 0 0.9632 -5.7698 1.9909 H 0 0 0 0 0 0 0 0 0 2.5290 -4.9389 3.7001 H 0 0 0 0 0 0 0 0 0 7.8953 0.6354 3.8621 H 0 0 0 0 0 0 0 0 0 9.2320 0.4487 -0.1840 H 0 0 0 0 0 0 0 0 0 5.8127 -1.6730 4.0048 H 0 0 0 0 0 0 0 0 0 5.5812 0.0635 4.3197 H 0 0 0 0 0 0 0 0 0 4.5871 -0.7589 3.0934 H 0 0 0 0 0 0 0 0 0 6.6116 -0.1546 -1.7512 H 0 0 0 0 0 0 0 0 0 8.1137 -1.1064 -1.6748 H 0 0 0 0 0 0 0 0 0 6.5635 -1.8517 -1.2167 H 0 0 0 0 0 0 0 0 0 9.5731 1.1733 2.1434 H 0 0 0 0 0 0 0 0 0 13 1 1 0 2 0 0 1 73 1 0 2 0 0 2 17 2 0 2 0 0 3 21 2 0 2 0 0 4 27 2 0 2 0 0 5 32 1 0 2 0 0 5 39 1 0 2 0 0 6 11 1 0 2 0 0 6 18 1 0 2 0 0 6 21 1 0 2 0 0 10 7 1 0 2 0 0 7 17 1 0 2 0 0 7 54 1 0 2 0 0 15 8 1 0 2 0 0 8 27 1 0 2 0 0 8 71 1 0 2 0 0 9 21 1 0 2 0 0 9 24 1 0 2 0 0 9 72 1 0 2 0 0 10 12 1 0 2 0 0 10 16 1 0 2 0 0 10 47 1 0 2 0 0 11 14 1 0 2 0 0 11 17 1 0 2 0 0 11 48 1 0 2 0 0 13 12 1 0 2 0 0 12 49 1 0 2 0 0 12 50 1 0 2 0 0 15 13 1 0 2 0 0 13 51 1 0 2 0 0 14 22 1 0 2 0 0 14 23 1 0 2 0 0 14 52 1 0 2 0 0 15 20 1 0 2 0 0 15 53 1 0 2 0 0 16 25 1 0 2 0 0 16 55 1 0 2 0 0 16 56 1 0 2 0 0 18 19 1 0 2 0 0 18 57 1 0 2 0 0 18 58 1 0 2 0 0 19 24 1 0 2 0 0 19 59 1 0 2 0 0 19 60 1 0 2 0 0 20 26 1 0 2 0 0 20 61 1 0 2 0 0 20 62 1 0 2 0 0 22 63 1 0 2 0 0 22 64 1 0 2 0 0 22 65 1 0 2 0 0 23 66 1 0 2 0 0 23 67 1 0 2 0 0 23 68 1 0 2 0 0 24 69 1 0 2 0 0 24 70 1 0 2 0 0 25 28 2 0 2 0 0 25 29 1 0 2 0 0 26 30 2 0 2 0 0 26 31 1 0 2 0 0 27 32 1 0 2 0 0 28 33 1 0 2 0 0 28 74 1 0 2 0 0 29 34 2 0 2 0 0 29 75 1 0 2 0 0 30 36 1 0 2 0 0 30 76 1 0 2 0 0 31 37 2 0 2 0 0 31 77 1 0 2 0 0 32 78 1 0 2 0 0 32 79 1 0 2 0 0 33 35 2 0 2 0 0 33 80 1 0 2 0 0 34 35 1 0 2 0 0 34 81 1 0 2 0 0 35 82 1 0 2 0 0 36 38 2 0 2 0 0 36 83 1 0 2 0 0 37 38 1 0 2 0 0 37 84 1 0 2 0 0 38 85 1 0 2 0 0 39 40 2 0 2 0 0 39 41 1 0 2 0 0 40 42 1 0 2 0 0 40 44 1 0 2 0 0 41 43 2 0 2 0 0 41 45 1 0 2 0 0 42 46 2 0 2 0 0 42 86 1 0 2 0 0 43 46 1 0 2 0 0 43 87 1 0 2 0 0 44 88 1 0 2 0 0 44 89 1 0 2 0 0 44 90 1 0 2 0 0 45 91 1 0 2 0 0 45 92 1 0 2 0 0 45 93 1 0 2 0 0 46 94 1 0 2 0 0 M END > LOPINAVIR > 870 $$$$ edesign 33 34 0 0 0 0 0 0 0 0 0 -5.9891 1.7069 -0.3050 F 0 0 0 0 0 0 0 0 0 -5.0708 0.4613 1.3756 F 0 0 0 0 0 0 0 0 0 -4.7098 -0.1188 -0.8044 F 0 0 0 0 0 0 0 0 0 0.8544 6.9986 1.5341 O 0 0 0 0 0 0 0 0 0 -1.4559 6.5549 -2.0518 O 0 0 0 0 0 0 0 0 0 0.9189 3.7646 0.0296 O 0 0 0 0 0 0 0 0 0 -2.4761 4.0730 3.3603 O 0 5 0 0 0 0 0 0 0 -0.6977 4.6817 2.4024 O 0 0 0 0 0 0 0 0 0 -1.7514 4.0711 2.3813 N 0 3 0 0 0 0 0 0 0 -0.3200 5.7673 -0.1216 C 0 0 0 0 0 0 0 0 0 1.9466 6.9355 -1.7261 C 0 0 0 0 0 0 0 0 0 2.1954 6.3799 -0.3212 C 0 0 0 0 0 0 0 0 0 0.8472 6.1214 -2.4138 C 0 0 0 0 0 0 0 0 0 0.9059 6.4362 0.4667 C 0 0 0 0 0 0 0 0 0 -0.4100 6.1839 -1.5757 C 0 0 0 0 0 0 0 0 0 -0.1821 4.2697 -0.0254 C 0 0 0 0 0 0 0 0 0 -1.3836 3.4203 0.0016 C 0 0 0 0 0 0 0 0 0 -2.1484 3.3217 1.1681 C 0 0 0 0 0 0 0 0 0 -1.7697 2.7121 -1.1411 C 0 0 0 0 0 0 0 0 0 -3.6454 1.8220 0.0524 C 0 0 0 0 0 0 0 0 0 -3.2732 2.5240 1.1853 C 0 0 0 0 0 0 0 0 0 -2.8968 1.9189 -1.1079 C 0 0 0 0 0 0 0 0 0 -4.8758 0.9522 0.0801 C 0 0 0 0 0 0 0 0 0 -1.2122 6.0931 0.4130 H 0 0 0 0 0 0 0 0 0 1.6353 7.9777 -1.6543 H 0 0 0 0 0 0 0 0 0 2.8649 6.8709 -2.3098 H 0 0 0 0 0 0 0 0 0 2.5343 5.3464 -0.3926 H 0 0 0 0 0 0 0 0 0 2.9550 6.9804 0.1792 H 0 0 0 0 0 0 0 0 0 0.6483 6.5381 -3.4012 H 0 0 0 0 0 0 0 0 0 1.1687 5.0845 -2.5122 H 0 0 0 0 0 0 0 0 0 -1.1866 2.7867 -2.0471 H 0 0 0 0 0 0 0 0 0 -3.8650 2.4468 2.0855 H 0 0 0 0 0 0 0 0 0 -3.1964 1.3717 -1.9895 H 0 0 0 0 0 0 0 0 0 1 23 1 0 2 0 0 2 23 1 0 2 0 0 3 23 1 0 2 0 0 4 14 2 0 2 0 0 5 15 2 0 2 0 0 6 16 2 0 2 0 0 7 9 1 0 2 0 0 8 9 2 0 2 0 0 9 18 1 0 2 0 0 10 14 1 0 2 0 0 10 15 1 0 2 0 0 10 16 1 0 2 0 0 10 24 1 0 2 0 0 11 12 1 0 2 0 0 11 13 1 0 2 0 0 11 25 1 0 2 0 0 11 26 1 0 2 0 0 12 14 1 0 2 0 0 12 27 1 0 2 0 0 12 28 1 0 2 0 0 13 15 1 0 2 0 0 13 29 1 0 2 0 0 13 30 1 0 2 0 0 16 17 1 0 2 0 0 17 18 2 0 2 0 0 17 19 1 0 2 0 0 18 21 1 0 2 0 0 19 22 2 0 2 0 0 19 31 1 0 2 0 0 20 21 2 0 2 0 0 20 22 1 0 2 0 0 20 23 1 0 2 0 0 21 32 1 0 2 0 0 22 33 1 0 2 0 0 M END > NITISINONE > 871 $$$$ edesign 70 71 0 0 0 0 0 0 0 0 0 -6.1527 -12.5626 0.1523 F 0 0 0 0 0 0 0 0 0 -7.8461 -11.2908 -0.7045 F 0 0 0 0 0 0 0 0 0 -8.0023 -12.1206 1.4183 F 0 0 0 0 0 0 0 0 0 0.2666 0.5998 0.4842 O 0 0 0 0 0 0 0 0 0 -0.7841 -3.1264 3.2113 O 0 0 0 0 0 0 0 0 0 -3.0039 -5.5013 -1.2022 O 0 0 0 0 0 0 0 0 0 -5.0898 -7.2261 -0.2360 O 0 0 0 0 0 0 0 0 0 -5.3744 4.1958 5.9685 O 0 0 0 0 0 0 0 0 0 -6.5012 3.7987 4.1095 O 0 0 0 0 0 0 0 0 0 -1.4869 -1.0878 0.2784 C 0 0 0 0 0 0 0 0 0 -1.8283 -2.2985 1.1645 C 0 0 0 0 0 0 0 0 0 0.0171 -0.8072 0.4759 C 0 0 0 0 0 0 0 0 0 -0.5198 -2.7115 1.8696 C 0 0 0 0 0 0 0 0 0 0.3398 -1.4231 1.8600 C 0 0 0 0 0 0 0 0 0 -2.3083 0.1278 0.7127 C 0 0 0 0 0 0 0 0 0 -2.3368 -3.4338 0.3138 C 0 0 0 0 0 0 0 0 0 -3.7718 -0.1457 0.4800 C 0 0 0 0 0 0 0 0 0 -3.5402 -3.9123 0.5114 C 0 0 0 0 0 0 0 0 0 -4.0487 -5.0476 -0.3392 C 0 0 0 0 0 0 0 0 0 -4.6292 0.0000 1.4597 C 0 0 0 0 0 0 0 0 0 -4.1840 0.6022 2.7674 C 0 0 0 0 0 0 0 0 0 -4.5008 -6.1978 0.5626 C 0 0 0 0 0 0 0 0 0 -5.1152 1.7574 3.1403 C 0 0 0 0 0 0 0 0 0 -4.6631 2.3688 4.4680 C 0 0 0 0 0 0 0 0 0 -5.4700 -8.2152 0.6150 C 0 0 0 0 0 0 0 0 0 -5.5804 3.5067 4.8352 C 0 0 0 0 0 0 0 0 0 -6.0800 -9.3597 0.1219 C 0 0 0 0 0 0 0 0 0 -5.2436 -8.0847 1.9772 C 0 0 0 0 0 0 0 0 0 -6.2582 5.2922 6.3224 C 0 0 0 0 0 0 0 0 0 -6.4655 -10.3635 0.9889 C 0 0 0 0 0 0 0 0 0 -5.6310 -9.0917 2.8403 C 0 0 0 0 0 0 0 0 0 -6.2438 -10.2285 2.3472 C 0 0 0 0 0 0 0 0 0 -6.3350 5.4141 7.8456 C 0 0 0 0 0 0 0 0 0 -5.7151 6.5955 5.7332 C 0 0 0 0 0 0 0 0 0 -7.1285 -11.6067 0.4542 C 0 0 0 0 0 0 0 0 0 -1.6890 -1.3213 -0.7670 H 0 0 0 0 0 0 0 0 0 -2.5791 -2.0201 1.9040 H 0 0 0 0 0 0 0 0 0 0.6016 -1.2928 -0.3056 H 0 0 0 0 0 0 0 0 0 -0.0230 -3.5081 1.3158 H 0 0 0 0 0 0 0 0 0 1.3997 -1.6653 1.9374 H 0 0 0 0 0 0 0 0 0 0.0366 -0.7504 2.6623 H 0 0 0 0 0 0 0 0 0 -2.1387 0.3212 1.7719 H 0 0 0 0 0 0 0 0 0 -2.0044 0.9982 0.1312 H 0 0 0 0 0 0 0 0 0 -1.7091 -3.8529 -0.4587 H 0 0 0 0 0 0 0 0 0 1.2185 0.7142 0.6103 H 0 0 0 0 0 0 0 0 0 0.0664 -3.3716 3.6007 H 0 0 0 0 0 0 0 0 0 -4.1139 -0.4619 -0.4944 H 0 0 0 0 0 0 0 0 0 -4.1678 -3.4932 1.2840 H 0 0 0 0 0 0 0 0 0 -4.8913 -4.7032 -0.9388 H 0 0 0 0 0 0 0 0 0 -5.6552 -0.3114 1.3301 H 0 0 0 0 0 0 0 0 0 -4.2178 -0.1581 3.5477 H 0 0 0 0 0 0 0 0 0 -3.1646 0.9750 2.6673 H 0 0 0 0 0 0 0 0 0 -5.2342 -5.8302 1.2803 H 0 0 0 0 0 0 0 0 0 -3.6402 -6.6007 1.0967 H 0 0 0 0 0 0 0 0 0 -5.0814 2.5177 2.3600 H 0 0 0 0 0 0 0 0 0 -6.1346 1.3846 3.2403 H 0 0 0 0 0 0 0 0 0 -2.2798 -5.7963 -0.6332 H 0 0 0 0 0 0 0 0 0 -4.6970 1.6085 5.2483 H 0 0 0 0 0 0 0 0 0 -3.6438 2.7416 4.3679 H 0 0 0 0 0 0 0 0 0 -6.2537 -9.4655 -0.9387 H 0 0 0 0 0 0 0 0 0 -4.7645 -7.1969 2.3629 H 0 0 0 0 0 0 0 0 0 -7.2538 5.0998 5.9226 H 0 0 0 0 0 0 0 0 0 -5.4546 -8.9907 3.9010 H 0 0 0 0 0 0 0 0 0 -6.5459 -11.0145 3.0235 H 0 0 0 0 0 0 0 0 0 -5.3394 5.6064 8.2454 H 0 0 0 0 0 0 0 0 0 -6.9985 6.2371 8.1112 H 0 0 0 0 0 0 0 0 0 -6.7220 4.4855 8.2653 H 0 0 0 0 0 0 0 0 0 -5.6604 6.5087 4.6480 H 0 0 0 0 0 0 0 0 0 -6.3786 7.4186 5.9988 H 0 0 0 0 0 0 0 0 0 -4.7195 6.7879 6.1330 H 0 0 0 0 0 0 0 0 0 1 35 1 0 2 0 0 2 35 1 0 2 0 0 3 35 1 0 2 0 0 12 4 1 0 2 0 0 4 45 1 0 2 0 0 13 5 1 0 2 0 0 5 46 1 0 2 0 0 19 6 1 0 2 0 0 6 57 1 0 2 0 0 7 22 1 0 2 0 0 7 25 1 0 2 0 0 8 26 1 0 2 0 0 8 29 1 0 2 0 0 9 26 2 0 2 0 0 10 11 1 0 2 0 0 10 12 1 0 2 0 0 10 15 1 0 2 0 0 10 36 1 0 2 0 0 11 13 1 0 2 0 0 11 16 1 0 2 0 0 11 37 1 0 2 0 0 12 14 1 0 2 0 0 12 38 1 0 2 0 0 13 14 1 0 2 0 0 13 39 1 0 2 0 0 14 40 1 0 2 0 0 14 41 1 0 2 0 0 15 17 1 0 2 0 0 15 42 1 0 2 0 0 15 43 1 0 2 0 0 16 18 2 0 2 0 0 16 44 1 0 2 0 0 17 20 2 0 2 0 0 17 47 1 0 2 0 0 18 19 1 0 2 0 0 18 48 1 0 2 0 0 19 22 1 0 2 0 0 19 49 1 0 2 0 0 20 21 1 0 2 0 0 20 50 1 0 2 0 0 21 23 1 0 2 0 0 21 51 1 0 2 0 0 21 52 1 0 2 0 0 22 53 1 0 2 0 0 22 54 1 0 2 0 0 23 24 1 0 2 0 0 23 55 1 0 2 0 0 23 56 1 0 2 0 0 24 26 1 0 2 0 0 24 58 1 0 2 0 0 24 59 1 0 2 0 0 25 27 1 0 2 0 0 25 28 2 0 2 0 0 27 30 2 0 2 0 0 27 60 1 0 2 0 0 28 31 1 0 2 0 0 28 61 1 0 2 0 0 29 33 1 0 2 0 0 29 34 1 0 2 0 0 29 62 1 0 2 0 0 30 32 1 0 2 0 0 30 35 1 0 2 0 0 31 32 2 0 2 0 0 31 63 1 0 2 0 0 32 64 1 0 2 0 0 33 65 1 0 2 0 0 33 66 1 0 2 0 0 33 67 1 0 2 0 0 34 68 1 0 2 0 0 34 69 1 0 2 0 0 34 70 1 0 2 0 0 M END > TRAVOPROST > 872 $$$$ edesign 37 40 0 0 0 0 0 0 0 0999 -0.0183 1.5016 0.0103 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0722 0.0827 1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0134 -0.6858 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2409 1.4328 1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4003 2.0673 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7265 1.9866 -1.1828 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8729 -0.5227 2.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9784 -0.7172 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8284 0.2341 3.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1851 2.1757 1.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0942 1.4743 -1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1226 -0.0287 -1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9769 1.5798 2.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7214 -1.8430 2.6281 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0404 -2.0776 0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6154 -0.3461 3.9588 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 1.8512 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8159 3.4473 -1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0654 -2.7816 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9357 -2.1040 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8554 1.8748 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3579 3.1435 0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3070 3.2252 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5094 1.6928 -0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 1.9660 -1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0622 -0.2246 -2.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0616 -0.4300 -0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7144 2.1670 3.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -2.3267 2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8198 -2.6036 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1527 -0.2538 4.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1876 3.8695 -1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3363 3.8561 -1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3655 3.7003 -0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0852 -3.8614 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6936 -2.6596 -1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 5 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 11 2 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 8 15 1 0 0 0 0 8 10 1 0 0 0 0 9 21 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 20 2 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > APOMORPHINE > 873 $$$$ edesign 39 41 0 0 0 0 0 0 0 0 0 -0.8379 -2.5419 0.9388 F 0 0 0 0 0 0 0 0 0 1.5915 -3.6558 -0.1017 F 0 0 0 0 0 0 0 0 0 0.9267 -1.8337 5.2783 F 0 0 0 0 0 0 0 0 0 0.7959 1.1792 -0.1936 O 0 0 0 0 0 0 0 0 0 -1.5761 0.7393 -1.5666 N 0 0 0 0 0 0 0 0 0 3.0337 -0.4455 -0.7328 N 0 0 0 0 0 0 0 0 0 -0.9883 1.9249 -2.0370 N 0 0 0 0 0 0 0 0 0 -2.2723 1.1229 -3.5612 N 0 0 0 0 0 0 0 0 0 4.6942 -1.8803 -0.0336 N 0 0 0 0 0 0 0 0 0 0.1213 -0.0658 -0.0007 C 0 0 0 0 0 0 0 0 0 0.6779 -1.1041 -0.9769 C 0 0 0 0 0 0 0 0 0 -1.3760 0.1209 -0.2536 C 0 0 0 0 0 0 0 0 0 0.3366 -0.5398 1.4135 C 0 0 0 0 0 0 0 0 0 0.5924 -0.5595 -2.4041 C 0 0 0 0 0 0 0 0 0 2.1167 -1.3942 -0.6353 C 0 0 0 0 0 0 0 0 0 -0.1598 -1.7685 1.8147 C 0 0 0 0 0 0 0 0 0 1.0345 0.2497 2.3082 C 0 0 0 0 0 0 0 0 0 2.4986 -2.6609 -0.2142 C 0 0 0 0 0 0 0 0 0 0.0385 -2.2039 3.1138 C 0 0 0 0 0 0 0 0 0 1.2331 -0.1839 3.6051 C 0 0 0 0 0 0 0 0 0 -2.3633 0.2876 -2.5583 C 0 0 0 0 0 0 0 0 0 0.7329 -1.4103 4.0101 C 0 0 0 0 0 0 0 0 0 3.8354 -2.8797 0.0885 C 0 0 0 0 0 0 0 0 0 4.2943 -0.6911 -0.4363 C 0 0 0 0 0 0 0 0 0 -1.4365 2.1129 -3.2504 C 0 0 0 0 0 0 0 0 0 0.0946 -2.0219 -0.9027 H 0 0 0 0 0 0 0 0 0 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2 0 0 19 20 1 0 2 0 0 19 62 1 0 2 0 0 20 21 1 0 2 0 0 20 63 1 0 2 0 0 20 64 1 0 2 0 0 21 29 1 0 2 0 0 21 39 1 0 2 0 0 21 65 1 0 2 0 0 22 66 1 0 2 0 0 22 67 1 0 2 0 0 22 68 1 0 2 0 0 23 30 1 0 2 0 0 24 26 1 0 2 0 0 24 27 1 0 2 0 0 24 40 1 0 2 0 0 24 69 1 0 2 0 0 25 33 1 0 2 0 0 25 43 1 0 2 0 0 25 70 1 0 2 0 0 26 28 1 0 2 0 0 26 71 1 0 2 0 0 26 72 1 0 2 0 0 27 31 1 0 2 0 0 27 73 1 0 2 0 0 27 74 1 0 2 0 0 28 32 1 0 2 0 0 28 75 1 0 2 0 0 29 44 1 0 2 0 0 29 76 1 0 2 0 0 29 77 1 0 2 0 0 31 32 1 0 2 0 0 31 78 1 0 2 0 0 31 79 1 0 2 0 0 32 80 1 0 2 0 0 33 37 1 0 2 0 0 33 81 1 0 2 0 0 33 82 1 0 2 0 0 34 38 1 0 2 0 0 34 84 1 0 2 0 0 34 85 1 0 2 0 0 35 36 1 0 2 0 0 35 41 1 0 2 0 0 35 86 1 0 2 0 0 36 42 1 0 2 0 0 36 49 1 0 2 0 0 36 87 1 0 2 0 0 37 38 1 0 2 0 0 37 88 1 0 2 0 0 37 89 1 0 2 0 0 38 90 1 0 2 0 0 38 91 1 0 2 0 0 39 92 1 0 2 0 0 39 93 1 0 2 0 0 39 94 1 0 2 0 0 40 41 2 0 2 0 0 40 95 1 0 2 0 0 41 51 1 0 2 0 0 42 47 1 0 2 0 0 42 96 1 0 2 0 0 44 50 2 0 2 0 0 44 53 1 0 2 0 0 45 97 1 0 2 0 0 45 98 1 0 2 0 0 45 99 1 0 2 0 0 46102 1 0 2 0 0 46103 1 0 2 0 0 46104 1 0 2 0 0 47 52 1 0 2 0 0 47100 1 0 2 0 0 47101 1 0 2 0 0 48 50 1 0 2 0 0 48 52 1 0 2 0 0 48 54 1 0 2 0 0 48105 1 0 2 0 0 49106 1 0 2 0 0 49107 1 0 2 0 0 49108 1 0 2 0 0 50109 1 0 2 0 0 51110 1 0 2 0 0 51111 1 0 2 0 0 51112 1 0 2 0 0 53113 1 0 2 0 0 53114 1 0 2 0 0 53115 1 0 2 0 0 54 56 1 0 2 0 0 54116 1 0 2 0 0 54117 1 0 2 0 0 55119 1 0 2 0 0 55120 1 0 2 0 0 55121 1 0 2 0 0 56122 1 0 2 0 0 56123 1 0 2 0 0 56124 1 0 2 0 0 M END > PIMECROLIMUS > 881 $$$$ edesign 47 48 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -2.4274 -0.1632 0.0530 O 0 0 0 0 0 0 0 0 0 -1.1971 -0.1638 2.0941 O 0 0 0 0 0 0 0 0 0 -3.7596 -1.1431 -1.4128 O 0 0 0 0 0 0 0 0 0 2.7824 7.6436 0.0237 O 0 0 0 0 0 0 0 0 0 1.3933 3.3206 0.0066 N 0 0 0 0 0 0 0 0 0 -6.0532 -0.2006 -0.4616 N 0 0 0 0 0 0 0 0 0 3.8633 3.8285 -0.0140 N 0 0 0 0 0 0 0 0 0 0.7356 5.3970 0.0227 N 0 0 0 0 0 0 0 0 0 4.4001 6.1112 -0.0060 N 0 0 0 0 0 0 0 0 0 6.0984 4.5450 -0.0314 N 0 0 0 0 0 0 0 0 0 -5.0454 -1.1176 1.5733 C 0 0 0 0 0 0 0 0 0 -4.8706 -0.1418 0.4079 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -1.2470 -0.5271 -0.7102 C 0 0 0 0 0 0 0 0 0 -3.8137 -1.0563 2.4789 C 0 0 0 0 0 0 0 0 0 -6.2892 -0.7341 2.3774 C 0 0 0 0 0 0 0 0 0 -3.6454 -0.5195 -0.3842 C 0 0 0 0 0 0 0 0 0 1.3449 1.8564 -0.0008 C 0 0 0 0 0 0 0 0 0 0.0228 -0.5218 1.4416 C 0 0 0 0 0 0 0 0 0 2.5170 4.0884 -0.0000 C 0 0 0 0 0 0 0 0 0 2.0888 5.4103 0.0103 C 0 0 0 0 0 0 0 0 0 0.3205 4.1627 0.0154 C 0 0 0 0 0 0 0 0 0 3.1059 6.4663 0.0097 C 0 0 0 0 0 0 0 0 0 4.7630 4.8466 -0.0178 C 0 0 0 0 0 0 0 0 0 -5.1612 -2.1296 1.1855 H 0 0 0 0 0 0 0 0 0 -4.7547 0.8703 0.7957 H 0 0 0 0 0 0 0 0 0 0.8920 -0.3525 -0.5222 H 0 0 0 0 0 0 0 0 0 -1.1893 -1.6123 -0.7948 H 0 0 0 0 0 0 0 0 0 -1.3083 -0.0878 -1.7058 H 0 0 0 0 0 0 0 0 0 -3.6978 -0.0442 2.8667 H 0 0 0 0 0 0 0 0 0 -3.9382 -1.7515 3.3091 H 0 0 0 0 0 0 0 0 0 -2.9275 -1.3295 1.9060 H 0 0 0 0 0 0 0 0 0 -7.1667 -0.7777 1.7323 H 0 0 0 0 0 0 0 0 0 -6.4137 -1.4293 3.2077 H 0 0 0 0 0 0 0 0 0 -6.1734 0.2780 2.7652 H 0 0 0 0 0 0 0 0 0 1.8549 1.4715 0.8823 H 0 0 0 0 0 0 0 0 0 1.8379 1.4811 -0.8976 H 0 0 0 0 0 0 0 0 0 0.8637 -0.0786 1.9750 H 0 0 0 0 0 0 0 0 0 0.1271 -1.6067 1.4361 H 0 0 0 0 0 0 0 0 0 -6.1205 -1.1503 -0.7957 H 0 0 0 0 0 0 0 0 0 -6.8557 -0.0436 0.1295 H 0 0 0 0 0 0 0 0 0 -0.7143 3.8534 0.0181 H 0 0 0 0 0 0 0 0 0 4.1759 2.9103 -0.0210 H 0 0 0 0 0 0 0 0 0 -1.1431 -0.5080 2.9962 H 0 0 0 0 0 0 0 0 0 6.3864 3.6187 -0.0382 H 0 0 0 0 0 0 0 0 0 6.7566 5.2575 -0.0343 H 0 0 0 0 0 0 0 0 0 1 14 1 0 2 0 0 1 19 1 0 2 0 0 2 15 1 0 2 0 0 2 18 1 0 2 0 0 3 20 1 0 2 0 0 3 45 1 0 2 0 0 4 18 2 0 2 0 0 5 24 2 0 2 0 0 6 19 1 0 2 0 0 6 21 1 0 2 0 0 6 23 1 0 2 0 0 13 7 1 0 2 0 0 7 41 1 0 2 0 0 7 42 1 0 2 0 0 8 21 1 0 2 0 0 8 25 1 0 2 0 0 8 44 1 0 2 0 0 9 22 1 0 2 0 0 9 23 2 0 2 0 0 10 24 1 0 2 0 0 10 25 2 0 2 0 0 11 25 1 0 2 0 0 11 46 1 0 2 0 0 11 47 1 0 2 0 0 13 12 1 0 2 0 0 12 16 1 0 2 0 0 12 17 1 0 2 0 0 12 26 1 0 2 0 0 13 18 1 0 2 0 0 13 27 1 0 2 0 0 14 15 1 0 2 0 0 14 20 1 0 2 0 0 14 28 1 0 2 0 0 15 29 1 0 2 0 0 15 30 1 0 2 0 0 16 31 1 0 2 0 0 16 32 1 0 2 0 0 16 33 1 0 2 0 0 17 34 1 0 2 0 0 17 35 1 0 2 0 0 17 36 1 0 2 0 0 19 37 1 0 2 0 0 19 38 1 0 2 0 0 20 39 1 0 2 0 0 20 40 1 0 2 0 0 21 22 2 0 2 0 0 22 24 1 0 2 0 0 23 43 1 0 2 0 0 M END > VALGANCICLOVIR > 882 $$$$ edesign 67 71 0 0 0 0 0 0 0 0 0 5.8138 -9.8877 4.4079 F 0 0 0 0 0 0 0 0 0 5.4472 -7.9314 3.2865 F 0 0 0 0 0 0 0 0 0 3.9073 -9.6155 3.1789 F 0 0 0 0 0 0 0 0 0 1.0567 -7.6028 8.9631 F 0 0 0 0 0 0 0 0 0 1.7399 -5.5026 8.3785 F 0 0 0 0 0 0 0 0 0 3.0525 -6.7964 9.7285 F 0 0 0 0 0 0 0 0 0 0.6923 -6.5830 4.4471 O 0 0 0 0 0 0 0 0 0 1.4525 3.5729 0.6646 O 0 0 0 0 0 0 0 0 0 0.2843 1.6914 0.4251 N 0 0 0 0 0 0 0 0 0 2.7541 -7.0481 3.7728 N 0 0 0 0 0 0 0 0 0 0.2631 -3.9597 1.2408 C 0 0 0 0 0 0 0 0 0 1.3563 -4.4668 2.2202 C 0 0 0 0 0 0 0 0 0 0.1522 -2.4602 1.4397 C 0 0 0 0 0 0 0 0 0 1.4929 -1.8428 1.0069 C 0 0 0 0 0 0 0 0 0 1.4194 -0.3301 1.2001 C 0 0 0 0 0 0 0 0 0 2.6911 -3.9549 1.7159 C 0 0 0 0 0 0 0 0 0 1.1587 -5.9789 2.2139 C 0 0 0 0 0 0 0 0 0 2.6565 -2.4198 1.8055 C 0 0 0 0 0 0 0 0 0 -0.9522 -4.7841 1.6796 C 0 0 0 0 0 0 0 0 0 -0.9754 -1.8875 0.5818 C 0 0 0 0 0 0 0 0 0 -0.3472 -6.1940 1.9209 C 0 0 0 0 0 0 0 0 0 0.3039 0.2341 0.3174 C 0 0 0 0 0 0 0 0 0 -1.0329 -0.3657 0.7487 C 0 0 0 0 0 0 0 0 0 1.0886 -3.9176 3.6229 C 0 0 0 0 0 0 0 0 0 1.1104 -0.0210 2.6663 C 0 0 0 0 0 0 0 0 0 2.7238 0.3225 0.8277 C 0 0 0 0 0 0 0 0 0 1.5171 -6.5580 3.5582 C 0 0 0 0 0 0 0 0 0 2.7232 1.6184 0.5053 C 0 0 0 0 0 0 0 0 0 1.4513 2.3634 0.5378 C 0 0 0 0 0 0 0 0 0 3.1264 -7.4717 5.0533 C 0 0 0 0 0 0 0 0 0 4.1397 -8.4081 5.2092 C 0 0 0 0 0 0 0 0 0 2.4871 -6.9520 6.1715 C 0 0 0 0 0 0 0 0 0 2.8573 -7.3716 7.4340 C 0 0 0 0 0 0 0 0 0 4.5052 -8.8238 6.4748 C 0 0 0 0 0 0 0 0 0 4.8395 -8.9708 3.9990 C 0 0 0 0 0 0 0 0 0 3.8636 -8.3081 7.5856 C 0 0 0 0 0 0 0 0 0 2.1642 -6.8083 8.6478 C 0 0 0 0 0 0 0 0 0 0.5387 -4.1864 0.2108 H 0 0 0 0 0 0 0 0 0 -0.0288 -2.2425 2.4923 H 0 0 0 0 0 0 0 0 0 1.6577 -2.0576 -0.0489 H 0 0 0 0 0 0 0 0 0 3.4967 -4.3445 2.3383 H 0 0 0 0 0 0 0 0 0 2.8391 -4.2626 0.6808 H 0 0 0 0 0 0 0 0 0 1.7647 -6.4357 1.4314 H 0 0 0 0 0 0 0 0 0 3.5914 -2.0185 1.4142 H 0 0 0 0 0 0 0 0 0 2.5529 -2.1257 2.8500 H 0 0 0 0 0 0 0 0 0 -1.3775 -4.3841 2.6001 H 0 0 0 0 0 0 0 0 0 -1.7021 -4.8163 0.8892 H 0 0 0 0 0 0 0 0 0 -0.7935 -2.1306 -0.4650 H 0 0 0 0 0 0 0 0 0 -1.9249 -2.3224 0.8941 H 0 0 0 0 0 0 0 0 0 -0.4708 -6.8114 1.0312 H 0 0 0 0 0 0 0 0 0 -0.8307 -6.6673 2.7755 H 0 0 0 0 0 0 0 0 0 0.4901 -0.0467 -0.7193 H 0 0 0 0 0 0 0 0 0 -1.8316 0.0393 0.1272 H 0 0 0 0 0 0 0 0 0 -1.2224 -0.1203 1.7937 H 0 0 0 0 0 0 0 0 0 0.1483 -4.3217 3.9980 H 0 0 0 0 0 0 0 0 0 1.9008 -4.2095 4.2886 H 0 0 0 0 0 0 0 0 0 1.0258 -2.8302 3.5815 H 0 0 0 0 0 0 0 0 0 1.8983 -0.4313 3.2980 H 0 0 0 0 0 0 0 0 0 1.0575 1.0586 2.8067 H 0 0 0 0 0 0 0 0 0 0.1553 -0.4701 2.9388 H 0 0 0 0 0 0 0 0 0 3.6420 -0.2461 0.8218 H 0 0 0 0 0 0 0 0 0 -0.5582 2.1721 0.4118 H 0 0 0 0 0 0 0 0 0 3.6411 2.1135 0.2246 H 0 0 0 0 0 0 0 0 0 3.3863 -7.1073 3.0394 H 0 0 0 0 0 0 0 0 0 1.7017 -6.2201 6.0538 H 0 0 0 0 0 0 0 0 0 5.2933 -9.5522 6.5967 H 0 0 0 0 0 0 0 0 0 4.1515 -8.6345 8.5741 H 0 0 0 0 0 0 0 0 0 1 35 1 0 2 0 0 2 35 1 0 2 0 0 3 35 1 0 2 0 0 4 37 1 0 2 0 0 5 37 1 0 2 0 0 6 37 1 0 2 0 0 7 27 2 0 2 0 0 8 29 2 0 2 0 0 9 22 1 0 2 0 0 9 29 1 0 2 0 0 9 62 1 0 2 0 0 10 27 1 0 2 0 0 10 30 1 0 2 0 0 10 64 1 0 2 0 0 11 12 1 0 2 0 0 11 13 1 0 2 0 0 11 19 1 0 2 0 0 11 38 1 0 2 0 0 12 16 1 0 2 0 0 12 17 1 0 2 0 0 12 24 1 0 2 0 0 13 14 1 0 2 0 0 13 20 1 0 2 0 0 13 39 1 0 2 0 0 14 15 1 0 2 0 0 14 18 1 0 2 0 0 14 40 1 0 2 0 0 15 22 1 0 2 0 0 15 25 1 0 2 0 0 15 26 1 0 2 0 0 16 18 1 0 2 0 0 16 41 1 0 2 0 0 16 42 1 0 2 0 0 17 21 1 0 2 0 0 17 27 1 0 2 0 0 17 43 1 0 2 0 0 18 44 1 0 2 0 0 18 45 1 0 2 0 0 19 21 1 0 2 0 0 19 46 1 0 2 0 0 19 47 1 0 2 0 0 20 23 1 0 2 0 0 20 48 1 0 2 0 0 20 49 1 0 2 0 0 21 50 1 0 2 0 0 21 51 1 0 2 0 0 22 23 1 0 2 0 0 22 52 1 0 2 0 0 23 53 1 0 2 0 0 23 54 1 0 2 0 0 24 55 1 0 2 0 0 24 56 1 0 2 0 0 24 57 1 0 2 0 0 25 58 1 0 2 0 0 25 59 1 0 2 0 0 25 60 1 0 2 0 0 26 28 2 0 2 0 0 26 61 1 0 2 0 0 28 29 1 0 2 0 0 28 63 1 0 2 0 0 30 31 2 0 2 0 0 30 32 1 0 2 0 0 31 34 1 0 2 0 0 31 35 1 0 2 0 0 32 33 2 0 2 0 0 32 65 1 0 2 0 0 33 36 1 0 2 0 0 33 37 1 0 2 0 0 34 36 2 0 2 0 0 34 66 1 0 2 0 0 36 67 1 0 2 0 0 M END > DUTASTERIDE > 883 $$$$ edesign 196201 0 0 0 0 0 0 0 0999 5.7727 -2.5712 2.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6906 -1.5296 1.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3084 -2.7707 1.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 -3.8640 2.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3912 -3.7359 2.9226 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6414 -10.7263 -1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6038 -10.9109 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1986 -12.2149 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8062 -13.2800 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8269 -13.0985 -1.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2453 -11.8507 -1.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0510 -9.4226 -1.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4470 -8.3575 -1.0936 C 0 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0 0 0 0 -2.6566 3.2761 6.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5047 3.1505 5.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 1.8752 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5550 1.3350 3.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 3.4935 3.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2490 3.2519 6.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8324 0.9814 2.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7641 3.1293 1.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5379 2.9791 3.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8136 4.1677 7.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 2.3095 6.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4971 4.1403 8.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9499 2.2913 6.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 3.2061 7.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2537 0.6363 3.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3461 4.4731 3.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9636 0.0037 1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0633 3.8231 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5283 3.1837 4.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3290 3.6729 3.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5037 1.9566 3.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5004 4.8977 8.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6917 1.5946 5.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8357 4.8497 8.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6408 1.5612 6.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4028 3.1884 7.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1922 1.1916 -1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 2.7931 -1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 5 9 2 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 16 2 0 0 0 0 13 24 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 21 2 0 0 0 0 19 31 1 0 0 0 0 20 22 2 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 M END > VALDECOXIB > DISCONTINUED > 886 $$$$ edesign 88 91 0 0 0 0 0 0 0 0 0 -0.0286 1.5862 0.0174 S 0 0 0 0 0 0 0 0 0 -4.0977 0.5035 -3.3486 F 0 0 0 0 0 0 0 0 0 -4.7798 2.4551 -2.3765 F 0 0 0 0 0 0 0 0 0 -5.7996 2.0405 -4.9441 F 0 0 0 0 0 0 0 0 0 -3.6733 1.8520 -5.7581 F 0 0 0 0 0 0 0 0 0 -4.3554 3.8036 -4.7860 F 0 0 0 0 0 0 0 0 0 16.7028 0.9688 5.2371 O 0 0 0 0 0 0 0 0 0 9.4093 7.4208 9.2760 O 0 0 0 0 0 0 0 0 0 -0.0278 0.1652 0.0153 O 0 0 0 0 0 0 0 0 0 13.1694 1.7951 5.3687 C 0 0 0 0 0 0 0 0 0 14.6542 2.2441 5.4662 C 0 0 0 0 0 0 0 0 0 12.4070 2.6100 6.3930 C 0 0 0 0 0 0 0 0 0 12.4804 4.0755 5.9447 C 0 0 0 0 0 0 0 0 0 14.7515 3.6600 4.9379 C 0 0 0 0 0 0 0 0 0 15.3988 1.1663 4.6868 C 0 0 0 0 0 0 0 0 0 13.2835 0.2935 5.6529 C 0 0 0 0 0 0 0 0 0 10.9321 2.2119 6.4522 C 0 0 0 0 0 0 0 0 0 13.9196 4.5638 5.8679 C 0 0 0 0 0 0 0 0 0 14.5474 -0.1178 4.8493 C 0 0 0 0 0 0 0 0 0 15.1057 2.2091 6.9276 C 0 0 0 0 0 0 0 0 0 11.6458 4.9343 6.8499 C 0 0 0 0 0 0 0 0 0 10.2876 2.9411 7.6303 C 0 0 0 0 0 0 0 0 0 10.2357 2.6164 5.1513 C 0 0 0 0 0 0 0 0 0 10.6294 4.4078 7.6197 C 0 0 0 0 0 0 0 0 0 8.7935 2.1057 5.1647 C 0 0 0 0 0 0 0 0 0 11.9180 6.2949 6.9001 C 0 0 0 0 0 0 0 0 0 9.8798 5.2491 8.4312 C 0 0 0 0 0 0 0 0 0 8.0971 2.5103 3.8639 C 0 0 0 0 0 0 0 0 0 11.1771 7.1302 7.7085 C 0 0 0 0 0 0 0 0 0 10.1490 6.6058 8.4788 C 0 0 0 0 0 0 0 0 0 6.6549 1.9995 3.8773 C 0 0 0 0 0 0 0 0 0 5.9585 2.4041 2.5764 C 0 0 0 0 0 0 0 0 0 4.5163 1.8933 2.5898 C 0 0 0 0 0 0 0 0 0 3.8199 2.2979 1.2890 C 0 0 0 0 0 0 0 0 0 2.3777 1.7871 1.3024 C 0 0 0 0 0 0 0 0 0 1.6813 2.1917 0.0015 C 0 0 0 0 0 0 0 0 0 -0.5926 2.1929 -1.5964 C 0 0 0 0 0 0 0 0 0 -2.0528 1.7894 -1.8110 C 0 0 0 0 0 0 0 0 0 -2.5285 2.3011 -3.1721 C 0 0 0 0 0 0 0 0 0 -3.9887 1.8977 -3.3867 C 0 0 0 0 0 0 0 0 0 -4.4644 2.4094 -4.7479 C 0 0 0 0 0 0 0 0 0 12.7780 1.9788 4.3681 H 0 0 0 0 0 0 0 0 0 12.8732 2.5003 7.3721 H 0 0 0 0 0 0 0 0 0 12.0489 4.1428 4.9460 H 0 0 0 0 0 0 0 0 0 15.7920 3.9849 4.9405 H 0 0 0 0 0 0 0 0 0 14.3520 3.7048 3.9247 H 0 0 0 0 0 0 0 0 0 15.4713 1.4426 3.6349 H 0 0 0 0 0 0 0 0 0 13.4280 0.1126 6.7180 H 0 0 0 0 0 0 0 0 0 12.4042 -0.2362 5.2865 H 0 0 0 0 0 0 0 0 0 10.8475 1.1347 6.5956 H 0 0 0 0 0 0 0 0 0 13.9329 5.5837 5.4836 H 0 0 0 0 0 0 0 0 0 14.3569 4.5511 6.8662 H 0 0 0 0 0 0 0 0 0 14.2599 -0.5023 3.8707 H 0 0 0 0 0 0 0 0 0 15.1103 -0.8730 5.3979 H 0 0 0 0 0 0 0 0 0 14.9379 1.2126 7.3360 H 0 0 0 0 0 0 0 0 0 16.1668 2.4517 6.9859 H 0 0 0 0 0 0 0 0 0 14.5343 2.9382 7.5020 H 0 0 0 0 0 0 0 0 0 9.2052 2.8265 7.5720 H 0 0 0 0 0 0 0 0 0 10.6425 2.4987 8.5612 H 0 0 0 0 0 0 0 0 0 10.2356 3.7028 5.0619 H 0 0 0 0 0 0 0 0 0 10.7671 2.1822 4.3044 H 0 0 0 0 0 0 0 0 0 17.1278 0.2797 4.7085 H 0 0 0 0 0 0 0 0 0 8.7936 1.0194 5.2541 H 0 0 0 0 0 0 0 0 0 8.2621 2.5399 6.0116 H 0 0 0 0 0 0 0 0 0 12.7177 6.7028 6.2997 H 0 0 0 0 0 0 0 0 0 9.0793 4.8411 9.0305 H 0 0 0 0 0 0 0 0 0 8.0970 3.5966 3.7744 H 0 0 0 0 0 0 0 0 0 8.6285 2.0760 3.0170 H 0 0 0 0 0 0 0 0 0 11.3964 8.1872 7.7430 H 0 0 0 0 0 0 0 0 0 6.6550 0.9132 3.9667 H 0 0 0 0 0 0 0 0 0 6.1235 2.4338 4.7241 H 0 0 0 0 0 0 0 0 0 5.9584 3.4904 2.4870 H 0 0 0 0 0 0 0 0 0 6.4899 1.9698 1.7295 H 0 0 0 0 0 0 0 0 0 9.8507 7.4463 10.1360 H 0 0 0 0 0 0 0 0 0 4.5164 0.8070 2.6793 H 0 0 0 0 0 0 0 0 0 3.9849 2.3276 3.4367 H 0 0 0 0 0 0 0 0 0 3.8198 3.3842 1.1995 H 0 0 0 0 0 0 0 0 0 4.3513 1.8637 0.4421 H 0 0 0 0 0 0 0 0 0 2.3778 0.7008 1.3918 H 0 0 0 0 0 0 0 0 0 1.8463 2.2214 2.1492 H 0 0 0 0 0 0 0 0 0 2.2127 1.7575 -0.8454 H 0 0 0 0 0 0 0 0 0 1.6812 3.2780 -0.0879 H 0 0 0 0 0 0 0 0 0 -0.5077 3.2792 -1.6261 H 0 0 0 0 0 0 0 0 0 0.0238 1.7586 -2.3835 H 0 0 0 0 0 0 0 0 0 -2.1377 0.7031 -1.7813 H 0 0 0 0 0 0 0 0 0 -2.6692 2.2237 -1.0239 H 0 0 0 0 0 0 0 0 0 -2.4436 3.3874 -3.2018 H 0 0 0 0 0 0 0 0 0 -1.9121 1.8669 -3.9593 H 0 0 0 0 0 0 0 0 0 1 9 2 0 2 0 0 1 36 1 0 2 0 0 1 37 1 0 2 0 0 2 40 1 0 2 0 0 3 40 1 0 2 0 0 4 41 1 0 2 0 0 5 41 1 0 2 0 0 6 41 1 0 2 0 0 15 7 1 0 2 0 0 7 62 1 0 2 0 0 8 30 1 0 2 0 0 8 74 1 0 2 0 0 10 11 1 0 2 0 0 10 12 1 0 2 0 0 10 16 1 0 2 0 0 10 42 1 0 2 0 0 11 14 1 0 2 0 0 11 15 1 0 2 0 0 11 20 1 0 2 0 0 12 13 1 0 2 0 0 12 17 1 0 2 0 0 12 43 1 0 2 0 0 13 18 1 0 2 0 0 13 21 1 0 2 0 0 13 44 1 0 2 0 0 14 18 1 0 2 0 0 14 45 1 0 2 0 0 14 46 1 0 2 0 0 15 19 1 0 2 0 0 15 47 1 0 2 0 0 16 19 1 0 2 0 0 16 48 1 0 2 0 0 16 49 1 0 2 0 0 17 22 1 0 2 0 0 17 23 1 0 2 0 0 17 50 1 0 2 0 0 18 51 1 0 2 0 0 18 52 1 0 2 0 0 19 53 1 0 2 0 0 19 54 1 0 2 0 0 20 55 1 0 2 0 0 20 56 1 0 2 0 0 20 57 1 0 2 0 0 21 24 2 0 2 0 0 21 26 1 0 2 0 0 22 24 1 0 2 0 0 22 58 1 0 2 0 0 22 59 1 0 2 0 0 23 25 1 0 2 0 0 23 60 1 0 2 0 0 23 61 1 0 2 0 0 24 27 1 0 2 0 0 25 28 1 0 2 0 0 25 63 1 0 2 0 0 25 64 1 0 2 0 0 26 29 2 0 2 0 0 26 65 1 0 2 0 0 27 30 2 0 2 0 0 27 66 1 0 2 0 0 28 31 1 0 2 0 0 28 67 1 0 2 0 0 28 68 1 0 2 0 0 29 30 1 0 2 0 0 29 69 1 0 2 0 0 31 32 1 0 2 0 0 31 70 1 0 2 0 0 31 71 1 0 2 0 0 32 33 1 0 2 0 0 32 72 1 0 2 0 0 32 73 1 0 2 0 0 33 34 1 0 2 0 0 33 75 1 0 2 0 0 33 76 1 0 2 0 0 34 35 1 0 2 0 0 34 77 1 0 2 0 0 34 78 1 0 2 0 0 35 36 1 0 2 0 0 35 79 1 0 2 0 0 35 80 1 0 2 0 0 36 81 1 0 2 0 0 36 82 1 0 2 0 0 37 38 1 0 2 0 0 37 83 1 0 2 0 0 37 84 1 0 2 0 0 38 39 1 0 2 0 0 38 85 1 0 2 0 0 38 86 1 0 2 0 0 39 40 1 0 2 0 0 39 87 1 0 2 0 0 39 88 1 0 2 0 0 40 41 1 0 2 0 0 M END > FULVESTRANT > 887 $$$$ edesign 144148 0 0 0 0 0 0 0 0999 2.7087 2.9008 -1.4918 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5993 -0.3300 2.0938 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3119 4.4689 5.1022 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0083 12.6107 5.0009 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4069 -5.7173 8.0417 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0138 3.8726 6.3223 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8547 8.9950 7.3649 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5733 -6.2858 1.2690 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0484 3.5957 2.5649 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8273 4.2904 2.4391 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8532 0.5796 4.2710 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0321 6.4357 4.2545 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6055 8.2298 3.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 0.1774 1.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7538 -1.3200 3.2651 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7007 -4.1251 4.5984 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8448 10.8456 6.3897 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2108 -5.9169 4.5646 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8495 4.6573 4.1368 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8884 7.2785 1.5751 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5478 -0.4127 6.8106 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2118 -3.2305 6.9169 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9103 4.0161 5.2839 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3190 9.1893 3.5034 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8623 12.4050 4.6578 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9688 -7.6675 4.4732 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3801 -7.4811 2.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8522 9.9308 6.7049 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4968 6.4196 1.5633 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5211 5.9001 3.7111 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3096 1.6137 -2.0384 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7425 3.8728 -1.5691 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 3.0143 -2.0936 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6403 -5.6956 2.1799 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0441 -3.7262 1.7921 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9971 -3.0489 1.3077 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4986 0.4850 1.4299 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4579 -1.6515 1.5910 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5747 0.0345 3.4670 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5834 4.3732 4.2712 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 3.1829 5.6789 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4143 5.6876 5.8257 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9797 11.4615 5.2293 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5925 13.0277 6.2941 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6185 13.4437 4.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6954 -7.1802 8.3470 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0661 -5.4936 8.4557 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5412 -4.9958 8.5023 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 3.7426 5.5713 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0750 5.1223 6.9959 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7977 2.6130 6.9437 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 8.4337 8.6175 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9133 9.8246 7.8235 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9976 7.8943 6.4776 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7594 -7.2684 2.0989 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 -5.2148 0.9636 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 -7.0730 0.3148 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4286 2.6694 0.1238 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6590 11.9817 4.2756 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4036 -5.5466 6.3945 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2734 1.3840 3.1672 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1445 1.4662 2.1334 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5528 2.4593 1.0395 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9374 3.7893 1.6917 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6035 2.7953 3.6584 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6137 5.6364 2.0092 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1258 5.9838 2.1314 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7424 5.9835 3.6156 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8146 -0.4687 4.4078 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6928 6.9110 4.3763 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6215 -3.1908 4.5310 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5110 -1.2757 5.6722 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4226 6.5901 2.8914 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5670 -2.3758 5.8282 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2522 9.1026 4.7615 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2541 9.9922 4.0167 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8412 -2.2389 3.3530 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7065 2.7207 4.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 9.9899 5.4428 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8167 11.0259 4.9989 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2213 -5.2580 5.3255 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3813 -6.2205 5.5903 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9862 -6.6541 4.2502 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6540 11.7677 5.6623 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8662 -7.2099 3.3634 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7453 -6.1725 3.2672 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1833 9.1096 6.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8903 6.2779 2.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9295 -3.0342 2.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6370 -6.7043 2.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 13.2708 5.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1568 0.9402 2.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2294 1.8073 2.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4044 2.0630 0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2063 4.5073 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7122 3.2440 4.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9288 5.7420 0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5319 5.2419 1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2824 6.3377 3.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8126 -0.0372 4.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 6.9333 5.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6822 -3.7275 4.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5222 -1.7267 5.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2402 7.6175 2.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5415 -1.9263 6.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7769 8.5120 5.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7508 10.5011 3.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7700 -1.6880 3.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6315 2.3775 4.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4119 2.0227 5.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5202 2.6730 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7008 10.5950 4.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4103 10.5201 5.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8018 -4.9276 6.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0139 -7.0956 6.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4498 -5.7960 3.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0482 12.5207 6.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4774 -8.1296 3.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1427 -5.2472 2.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6746 8.5636 6.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2481 8.4023 5.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 -1.8406 7.8411 9.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0850 -7.6378 1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 32 2 0 0 0 0 1 33 2 0 0 0 0 1 58 1 0 0 0 0 2 14 1 0 0 0 0 2 37 1 0 0 0 0 2 38 2 0 0 0 0 2 39 2 0 0 0 0 3 19 1 0 0 0 0 3 40 1 0 0 0 0 3 41 2 0 0 0 0 3 42 2 0 0 0 0 4 43 1 0 0 0 0 4 44 2 0 0 0 0 4 45 2 0 0 0 0 4 59 1 0 0 0 0 5 46 1 0 0 0 0 5 47 2 0 0 0 0 5 48 2 0 0 0 0 5 60 1 0 0 0 0 6 23 1 0 0 0 0 6 49 1 0 0 0 0 6 50 2 0 0 0 0 6 51 2 0 0 0 0 7 28 1 0 0 0 0 7 52 1 0 0 0 0 7 53 2 0 0 0 0 7 54 2 0 0 0 0 8 34 1 0 0 0 0 8 55 1 0 0 0 0 8 56 2 0 0 0 0 8 57 2 0 0 0 0 9 64 1 0 0 0 0 9 65 1 0 0 0 0 10 64 1 0 0 0 0 10 66 1 0 0 0 0 11 61 1 0 0 0 0 11 69 1 0 0 0 0 12 70 1 0 0 0 0 12 73 1 0 0 0 0 13 70 1 0 0 0 0 13 75 1 0 0 0 0 14 62 1 0 0 0 0 15 69 1 0 0 0 0 15 77 1 0 0 0 0 16 71 1 0 0 0 0 16 81 1 0 0 0 0 17 79 1 0 0 0 0 17 84 1 0 0 0 0 18 81 1 0 0 0 0 18 86 1 0 0 0 0 19 68 1 0 0 0 0 20 67 1 0 0 0 0 20122 1 0 0 0 0 21 72 1 0 0 0 0 21124 1 0 0 0 0 22 74 1 0 0 0 0 22126 1 0 0 0 0 23 78 1 0 0 0 0 24 76 1 0 0 0 0 24129 1 0 0 0 0 25 84 1 0 0 0 0 25 91 1 0 0 0 0 26 83 1 0 0 0 0 26130 1 0 0 0 0 27 85 1 0 0 0 0 27131 1 0 0 0 0 28 87 1 0 0 0 0 29 88 1 0 0 0 0 29135 1 0 0 0 0 30 88 2 0 0 0 0 31136 1 0 0 0 0 34 90 1 0 0 0 0 35 89 1 0 0 0 0 35137 1 0 0 0 0 36 89 2 0 0 0 0 37138 1 0 0 0 0 40139 1 0 0 0 0 43140 1 0 0 0 0 46141 1 0 0 0 0 49142 1 0 0 0 0 52143 1 0 0 0 0 55144 1 0 0 0 0 58 63 1 0 0 0 0 58111 1 0 0 0 0 59 80 1 0 0 0 0 59123 1 0 0 0 0 60 82 1 0 0 0 0 60125 1 0 0 0 0 61 62 1 0 0 0 0 61 65 1 0 0 0 0 61 92 1 0 0 0 0 62 63 1 0 0 0 0 62 93 1 0 0 0 0 63 64 1 0 0 0 0 63 94 1 0 0 0 0 64 95 1 0 0 0 0 65 78 1 0 0 0 0 65 96 1 0 0 0 0 66 67 1 0 0 0 0 66 73 1 0 0 0 0 66 97 1 0 0 0 0 67 68 1 0 0 0 0 67 98 1 0 0 0 0 68 70 1 0 0 0 0 68 99 1 0 0 0 0 69 72 1 0 0 0 0 69100 1 0 0 0 0 70101 1 0 0 0 0 71 74 1 0 0 0 0 71 77 1 0 0 0 0 71102 1 0 0 0 0 72 74 1 0 0 0 0 72103 1 0 0 0 0 73 88 1 0 0 0 0 73104 1 0 0 0 0 74105 1 0 0 0 0 75 76 1 0 0 0 0 75 79 1 0 0 0 0 75106 1 0 0 0 0 76 80 1 0 0 0 0 76107 1 0 0 0 0 77 89 1 0 0 0 0 77108 1 0 0 0 0 78109 1 0 0 0 0 78110 1 0 0 0 0 79 87 1 0 0 0 0 79112 1 0 0 0 0 80 84 1 0 0 0 0 80113 1 0 0 0 0 81 82 1 0 0 0 0 81114 1 0 0 0 0 82 83 1 0 0 0 0 82115 1 0 0 0 0 83 85 1 0 0 0 0 83116 1 0 0 0 0 84117 1 0 0 0 0 85 86 1 0 0 0 0 85118 1 0 0 0 0 86 90 1 0 0 0 0 86119 1 0 0 0 0 87120 1 0 0 0 0 87121 1 0 0 0 0 90127 1 0 0 0 0 90128 1 0 0 0 0 91132 1 0 0 0 0 91133 1 0 0 0 0 91134 1 0 0 0 0 M END > FONDAPARINUX > 888 $$$$ edesign 36 36 0 0 0 0 0 0 0 0 0 0.0452 1.3249 0.3662 O 0 0 0 0 0 0 0 0 0 2.2292 -0.3980 1.0909 O 0 0 0 0 0 0 0 0 0 1.4263 -2.9473 2.1491 O 0 0 0 0 0 0 0 0 0 -1.7344 -0.1045 -2.0809 O 0 0 0 0 0 0 0 0 0 -1.4713 -2.0357 0.0330 N 0 0 0 0 0 0 0 0 0 -1.4290 -0.5883 0.2672 C 0 0 0 0 0 0 0 0 0 0.0141 -0.0898 0.1675 C 0 0 0 0 0 0 0 0 0 0.8598 -0.7767 1.2443 C 0 0 0 0 0 0 0 0 0 0.7268 -2.2946 1.0876 C 0 0 0 0 0 0 0 0 0 -0.7535 -2.6780 1.1392 C 0 0 0 0 0 0 0 0 0 -2.8782 -2.4414 0.1507 C 0 0 0 0 0 0 0 0 0 -2.2862 0.1221 -0.7823 C 0 0 0 0 0 0 0 0 0 -3.0114 -3.9261 -0.1938 C 0 0 0 0 0 0 0 0 0 -4.4768 -4.3487 -0.0712 C 0 0 0 0 0 0 0 0 0 -4.6100 -5.8334 -0.4157 C 0 0 0 0 0 0 0 0 0 -1.8198 -0.3703 1.2610 H 0 0 0 0 0 0 0 0 0 0.4143 -0.3280 -0.8180 H 0 0 0 0 0 0 0 0 0 0.5069 -0.4777 2.2313 H 0 0 0 0 0 0 0 0 0 1.1498 -2.6004 0.1307 H 0 0 0 0 0 0 0 0 0 -1.1800 -2.3498 2.0871 H 0 0 0 0 0 0 0 0 0 -0.8507 -3.7603 1.0545 H 0 0 0 0 0 0 0 0 0 -3.2207 -2.2731 1.1718 H 0 0 0 0 0 0 0 0 0 -3.4849 -1.8528 -0.5376 H 0 0 0 0 0 0 0 0 0 -2.3011 1.1922 -0.5755 H 0 0 0 0 0 0 0 0 0 -3.3030 -0.2692 -0.7463 H 0 0 0 0 0 0 0 0 0 -2.6689 -4.0943 -1.2148 H 0 0 0 0 0 0 0 0 0 -2.4048 -4.5146 0.4945 H 0 0 0 0 0 0 0 0 0 0.9705 1.5968 0.2954 H 0 0 0 0 0 0 0 0 0 2.7242 -0.8516 1.7868 H 0 0 0 0 0 0 0 0 0 1.3172 -3.8984 2.0125 H 0 0 0 0 0 0 0 0 0 -4.8193 -4.1804 0.9498 H 0 0 0 0 0 0 0 0 0 -5.0834 -3.7601 -0.7595 H 0 0 0 0 0 0 0 0 0 -2.3030 0.3590 -2.7109 H 0 0 0 0 0 0 0 0 0 -4.0033 -6.4219 0.2726 H 0 0 0 0 0 0 0 0 0 -5.6539 -6.1344 -0.3284 H 0 0 0 0 0 0 0 0 0 -4.2675 -6.0016 -1.4367 H 0 0 0 0 0 0 0 0 0 7 1 1 0 2 0 0 1 28 1 0 2 0 0 8 2 1 0 2 0 0 2 29 1 0 2 0 0 9 3 1 0 2 0 0 3 30 1 0 2 0 0 4 12 1 0 2 0 0 4 33 1 0 2 0 0 5 6 1 0 2 0 0 5 10 1 0 2 0 0 5 11 1 0 2 0 0 6 7 1 0 2 0 0 6 12 1 0 2 0 0 6 16 1 0 2 0 0 7 8 1 0 2 0 0 7 17 1 0 2 0 0 8 9 1 0 2 0 0 8 18 1 0 2 0 0 9 10 1 0 2 0 0 9 19 1 0 2 0 0 10 20 1 0 2 0 0 10 21 1 0 2 0 0 11 13 1 0 2 0 0 11 22 1 0 2 0 0 11 23 1 0 2 0 0 12 24 1 0 2 0 0 12 25 1 0 2 0 0 13 14 1 0 2 0 0 13 26 1 0 2 0 0 13 27 1 0 2 0 0 14 15 1 0 2 0 0 14 31 1 0 2 0 0 14 32 1 0 2 0 0 15 34 1 0 2 0 0 15 35 1 0 2 0 0 15 36 1 0 2 0 0 M END > MIGLUSTAT > 889 $$$$ edesign 49 52 0 0 0 0 0 0 0 0 0 -0.3611 -2.8033 -2.2753 F 0 0 0 0 0 0 0 0 0 -0.0715 1.3580 0.0162 O 0 0 0 0 0 0 0 0 0 0.1827 -3.9985 2.6199 O 0 0 0 0 0 0 0 0 0 0.4870 -3.9118 5.1992 O 0 0 0 0 0 0 0 0 0 0.6067 -1.8715 6.0693 O 0 0 0 0 0 0 0 0 0 0.1928 0.0259 2.4353 N 0 0 0 0 0 0 0 0 0 -0.3493 -0.0423 -2.3497 N 0 0 0 0 0 0 0 0 0 -0.5882 -0.3581 -5.2237 N 0 0 0 0 0 0 0 0 0 0.1979 1.4899 2.3837 C 0 0 0 0 0 0 0 0 0 -1.1117 2.1882 2.0115 C 0 0 0 0 0 0 0 0 0 -0.6013 2.2373 3.4531 C 0 0 0 0 0 0 0 0 0 0.0538 -0.6770 1.2551 C 0 0 0 0 0 0 0 0 0 0.3287 -0.5743 3.6243 C 0 0 0 0 0 0 0 0 0 -0.0781 -0.0026 0.0433 C 0 0 0 0 0 0 0 0 0 0.0443 -2.0836 1.2643 C 0 0 0 0 0 0 0 0 0 -0.2169 -0.7211 -1.1368 C 0 0 0 0 0 0 0 0 0 0.7779 -0.4602 -3.1923 C 0 0 0 0 0 0 0 0 0 0.6322 0.1513 -4.5863 C 0 0 0 0 0 0 0 0 0 -1.5698 -0.5516 -2.9871 C 0 0 0 0 0 0 0 0 0 -1.7154 0.0598 -4.3811 C 0 0 0 0 0 0 0 0 0 0.3330 -1.9481 3.7580 C 0 0 0 0 0 0 0 0 0 0.1848 -2.7814 2.5534 C 0 0 0 0 0 0 0 0 0 -0.0954 -2.7961 0.0709 C 0 0 0 0 0 0 0 0 0 -0.2254 -2.1167 -1.1197 C 0 0 0 0 0 0 0 0 0 1.8466 -0.2258 -5.4372 C 0 0 0 0 0 0 0 0 0 0.4842 -2.5689 5.0811 C 0 0 0 0 0 0 0 0 0 1.2610 1.7581 -0.3098 C 0 0 0 0 0 0 0 0 0 1.1265 1.9450 2.0391 H 0 0 0 0 0 0 0 0 0 -1.0446 3.1029 1.4225 H 0 0 0 0 0 0 0 0 0 -1.9769 1.5583 1.8051 H 0 0 0 0 0 0 0 0 0 -1.1309 1.6397 4.1951 H 0 0 0 0 0 0 0 0 0 -0.1985 3.1843 3.8124 H 0 0 0 0 0 0 0 0 0 0.4381 0.0366 4.5082 H 0 0 0 0 0 0 0 0 0 1.7116 -0.1215 -2.7433 H 0 0 0 0 0 0 0 0 0 0.7877 -1.5472 -3.2722 H 0 0 0 0 0 0 0 0 0 0.5718 1.2363 -4.5020 H 0 0 0 0 0 0 0 0 0 -1.5093 -1.6367 -3.0714 H 0 0 0 0 0 0 0 0 0 -2.4349 -0.2830 -2.3809 H 0 0 0 0 0 0 0 0 0 -1.7252 1.1468 -4.3012 H 0 0 0 0 0 0 0 0 0 -2.6491 -0.2789 -4.8300 H 0 0 0 0 0 0 0 0 0 -0.6839 0.1325 -6.1002 H 0 0 0 0 0 0 0 0 0 -0.1019 -3.8761 0.0820 H 0 0 0 0 0 0 0 0 0 1.7448 0.2125 -6.4300 H 0 0 0 0 0 0 0 0 0 2.7531 0.1522 -4.9643 H 0 0 0 0 0 0 0 0 0 1.9071 -1.3107 -5.5234 H 0 0 0 0 0 0 0 0 0 1.9608 1.2890 0.3818 H 0 0 0 0 0 0 0 0 0 1.4944 1.4485 -1.3285 H 0 0 0 0 0 0 0 0 0 1.3444 2.8421 -0.2314 H 0 0 0 0 0 0 0 0 0 0.5865 -4.3203 6.0700 H 0 0 0 0 0 0 0 0 0 1 24 1 0 2 0 0 2 14 1 0 2 0 0 2 27 1 0 2 0 0 3 22 2 0 2 0 0 4 26 1 0 2 0 0 4 49 1 0 2 0 0 5 26 2 0 2 0 0 6 9 1 0 2 0 0 6 12 1 0 2 0 0 6 13 1 0 2 0 0 7 16 1 0 2 0 0 7 17 1 0 2 0 0 7 19 1 0 2 0 0 8 18 1 0 2 0 0 8 20 1 0 2 0 0 8 41 1 0 2 0 0 9 10 1 0 2 0 0 9 11 1 0 2 0 0 9 28 1 0 2 0 0 10 11 1 0 2 0 0 10 29 1 0 2 0 0 10 30 1 0 2 0 0 11 31 1 0 2 0 0 11 32 1 0 2 0 0 12 14 2 0 2 0 0 12 15 1 0 2 0 0 13 21 2 0 2 0 0 13 33 1 0 2 0 0 14 16 1 0 2 0 0 15 22 1 0 2 0 0 15 23 2 0 2 0 0 16 24 2 0 2 0 0 17 18 1 0 2 0 0 17 34 1 0 2 0 0 17 35 1 0 2 0 0 18 25 1 0 2 0 0 18 36 1 0 2 0 0 19 20 1 0 2 0 0 19 37 1 0 2 0 0 19 38 1 0 2 0 0 20 39 1 0 2 0 0 20 40 1 0 2 0 0 21 22 1 0 2 0 0 21 26 1 0 2 0 0 23 24 1 0 2 0 0 23 42 1 0 2 0 0 25 43 1 0 2 0 0 25 44 1 0 2 0 0 25 45 1 0 2 0 0 27 46 1 0 2 0 0 27 47 1 0 2 0 0 27 48 1 0 2 0 0 M END > GATIFLOXACIN > 890 $$$$ edesign 108113 0 0 0 0 0 0 0 0999 -1.0694 -0.2582 0.3975 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9654 0.9435 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 1.7542 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0728 2.0185 0.2335 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6383 1.6036 0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2960 3.0067 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8023 2.7100 -1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6604 2.9811 1.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3532 1.4860 0.3553 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4438 2.7627 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3734 0.3928 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5958 4.0644 1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9643 1.5303 -0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6954 2.6906 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9201 3.9688 0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5764 -2.8151 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7029 0.3227 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0984 5.3681 1.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8742 0.5319 -1.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3295 3.8235 -0.7507 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3033 1.4541 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7249 5.0488 0.9678 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5810 0.6173 -3.0447 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3885 1.2955 -1.3836 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7970 -0.1370 -2.9749 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6953 0.0306 -4.1488 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2196 1.6682 -2.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8150 0.7609 -2.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5993 -0.6768 -5.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9125 1.1304 -4.8606 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0504 1.8005 -2.9875 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1955 2.0094 -3.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7508 2.2828 -3.9975 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5221 0.6217 -5.2866 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6133 2.3562 -3.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8749 1.9925 -4.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3214 3.4526 -4.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7141 0.3251 -4.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8189 1.7024 -6.0998 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5918 1.5028 -5.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0546 4.6808 -3.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0489 3.5209 -5.2881 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7758 2.3457 -6.9582 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3463 1.2186 -6.9540 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1625 1.8219 -6.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4297 -0.2994 -7.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6646 1.8150 -6.4532 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8611 1.2960 -7.2388 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8275 1.5180 -5.0645 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 1.7409 -8.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4638 1.4294 -5.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1107 -1.6306 0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0578 -0.8310 1.0119 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1607 -0.9395 0.3826 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5122 -3.5581 1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3821 -1.5351 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 -2.9771 1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7257 -4.9925 1.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7424 1.9590 -1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6126 3.4047 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8603 3.2559 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5636 2.3963 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5506 -3.2680 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2207 5.3609 2.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 6.1926 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9561 5.4934 1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2972 -0.3447 -1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8857 4.1146 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6774 5.5466 0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8191 1.6544 -3.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2331 0.9289 -1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0264 -0.7090 -3.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5474 1.1550 -1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9102 1.5837 -3.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7640 0.2291 -2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2989 0.0426 -5.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9863 -1.1016 -5.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1541 -1.4733 -4.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6817 -0.2875 -5.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2183 1.4497 -3.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0297 3.0588 -3.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6141 2.8103 -2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6048 2.3648 -5.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2281 -0.4348 -3.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2762 -0.0372 -4.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6162 1.2367 -3.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4431 2.4688 -5.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9908 0.8440 -4.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3073 4.4502 -2.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6856 5.4809 -4.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9778 4.9996 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0.0705 13.9220 -5.0289 O 0 0 0 0 0 0 0 0 0 -0.9770 3.2640 -3.2370 N 0 0 0 0 0 0 0 0 0 -0.6998 1.7827 -1.4539 N 0 0 0 0 0 0 0 0 0 0.3977 3.8408 -1.4621 N 0 0 0 0 0 0 0 0 0 -1.3809 4.6989 -5.1897 C 0 0 0 0 0 0 0 0 0 -0.7384 4.4053 -3.8585 C 0 0 0 0 0 0 0 0 0 -0.6064 10.0051 -3.7790 C 0 0 0 0 0 0 0 0 0 0.1177 5.3370 -3.2643 C 0 0 0 0 0 0 0 0 0 0.5991 9.0732 -3.9176 C 0 0 0 0 0 0 0 0 0 -0.2567 11.3801 -4.3516 C 0 0 0 0 0 0 0 0 0 0.6921 5.0129 -2.0181 C 0 0 0 0 0 0 0 0 0 0.4125 6.6243 -3.9234 C 0 0 0 0 0 0 0 0 0 0.2981 7.7589 -3.2446 C 0 0 0 0 0 0 0 0 0 -0.9573 3.6364 -6.2058 C 0 0 0 0 0 0 0 0 0 -2.9031 4.6798 -5.0365 C 0 0 0 0 0 0 0 0 0 -1.4159 12.3467 -4.1012 C 0 0 0 0 0 0 0 0 0 -0.4193 2.9918 -2.0650 C 0 0 0 0 0 0 0 0 0 1.6062 5.9603 -1.3402 C 0 0 0 0 0 0 0 0 0 -1.6007 0.8262 -2.1016 C 0 0 0 0 0 0 0 0 0 1.6055 6.0591 0.0513 C 0 0 0 0 0 0 0 0 0 2.4749 6.7528 -2.0908 C 0 0 0 0 0 0 0 0 0 -1.0238 13.7295 -4.5544 C 0 0 0 0 0 0 0 0 0 -1.2232 2.0623 1.2012 C 0 0 0 0 0 0 0 0 0 2.4590 6.9426 0.6780 C 0 0 0 0 0 0 0 0 0 3.3247 7.6333 -1.4548 C 0 0 0 0 0 0 0 0 0 3.3166 7.7316 -0.0723 C 0 0 0 0 0 0 0 0 0 -1.0630 5.6817 -5.5377 H 0 0 0 0 0 0 0 0 0 -1.4525 9.5884 -4.3255 H 0 0 0 0 0 0 0 0 0 -0.8683 10.1060 -2.7257 H 0 0 0 0 0 0 0 0 0 1.4688 9.5317 -3.4469 H 0 0 0 0 0 0 0 0 0 0.6429 11.7579 -3.8657 H 0 0 0 0 0 0 0 0 0 0.7213 6.6429 -4.9582 H 0 0 0 0 0 0 0 0 0 -0.0107 7.7403 -2.2099 H 0 0 0 0 0 0 0 0 0 -1.2752 2.6536 -5.8578 H 0 0 0 0 0 0 0 0 0 -1.4220 3.8487 -7.1686 H 0 0 0 0 0 0 0 0 0 0.1272 3.6499 -6.3149 H 0 0 0 0 0 0 0 0 0 -3.2050 5.4368 -4.3126 H 0 0 0 0 0 0 0 0 0 -3.3679 4.8922 -5.9994 H 0 0 0 0 0 0 0 0 0 -3.2210 3.6970 -4.6885 H 0 0 0 0 0 0 0 0 0 -2.2917 12.0161 -4.6595 H 0 0 0 0 0 0 0 0 0 -1.6496 12.3659 -3.0367 H 0 0 0 0 0 0 0 0 0 0.0779 8.4427 -5.6802 H 0 0 0 0 0 0 0 0 0 -0.8447 10.9296 -6.1481 H 0 0 0 0 0 0 0 0 0 -1.6999 -0.0607 -1.4757 H 0 0 0 0 0 0 0 0 0 -2.5798 1.2851 -2.2393 H 0 0 0 0 0 0 0 0 0 -1.1928 0.5425 -3.0718 H 0 0 0 0 0 0 0 0 0 0.9373 5.4449 0.6368 H 0 0 0 0 0 0 0 0 0 2.4823 6.6766 -3.1681 H 0 0 0 0 0 0 0 0 0 -0.8698 1.8728 2.2148 H 0 0 0 0 0 0 0 0 0 -1.3420 3.1356 1.0526 H 0 0 0 0 0 0 0 0 0 -2.1824 1.5665 1.0522 H 0 0 0 0 0 0 0 0 0 2.4590 7.0201 1.7552 H 0 0 0 0 0 0 0 0 0 3.9977 8.2473 -2.0349 H 0 0 0 0 0 0 0 0 0 -1.6387 15.6344 -4.7216 H 0 0 0 0 0 0 0 0 0 1 5 2 0 2 0 0 1 6 2 0 2 0 0 1 10 1 0 2 0 0 1 30 1 0 2 0 0 2 33 1 0 2 0 0 16 3 1 0 2 0 0 3 49 1 0 2 0 0 17 4 1 0 2 0 0 4 50 1 0 2 0 0 7 29 1 0 2 0 0 7 61 1 0 2 0 0 8 29 2 0 2 0 0 9 13 2 0 2 0 0 9 24 1 0 2 0 0 10 24 1 0 2 0 0 10 26 1 0 2 0 0 11 18 1 0 2 0 0 11 24 2 0 2 0 0 12 13 1 0 2 0 0 12 21 1 0 2 0 0 12 22 1 0 2 0 0 12 34 1 0 2 0 0 13 15 1 0 2 0 0 14 16 1 0 2 0 0 14 17 1 0 2 0 0 14 35 1 0 2 0 0 14 36 1 0 2 0 0 15 18 2 0 2 0 0 15 19 1 0 2 0 0 16 20 1 0 2 0 0 16 37 1 0 2 0 0 17 23 1 0 2 0 0 17 38 1 0 2 0 0 18 25 1 0 2 0 0 19 20 2 0 2 0 0 19 39 1 0 2 0 0 20 40 1 0 2 0 0 21 41 1 0 2 0 0 21 42 1 0 2 0 0 21 43 1 0 2 0 0 22 44 1 0 2 0 0 22 45 1 0 2 0 0 22 46 1 0 2 0 0 23 29 1 0 2 0 0 23 47 1 0 2 0 0 23 48 1 0 2 0 0 25 27 2 0 2 0 0 25 28 1 0 2 0 0 26 51 1 0 2 0 0 26 52 1 0 2 0 0 26 53 1 0 2 0 0 27 31 1 0 2 0 0 27 54 1 0 2 0 0 28 32 2 0 2 0 0 28 55 1 0 2 0 0 30 56 1 0 2 0 0 30 57 1 0 2 0 0 30 58 1 0 2 0 0 31 33 2 0 2 0 0 31 59 1 0 2 0 0 32 33 1 0 2 0 0 32 60 1 0 2 0 0 M END > ROSUVASTATIN > 892 $$$$ edesign 48 53 0 0 0 0 0 0 0 0 0 -3.1235 -7.6108 -1.1107 O 0 0 0 0 0 0 0 0 0 -0.4790 -3.1825 -1.7336 O 0 0 0 0 0 0 0 0 0 -0.1701 1.2078 -0.9284 O 0 0 0 0 0 0 0 0 0 2.0190 0.6498 -0.7614 O 0 0 0 0 0 0 0 0 0 -1.7384 -4.3983 -0.4311 N 0 0 0 0 0 0 0 0 0 -1.1712 -3.2387 3.0681 N 0 0 0 0 0 0 0 0 0 -1.8598 -6.3905 -2.4024 N 0 0 0 0 0 0 0 0 0 -2.4475 -5.6324 -0.0953 C 0 0 0 0 0 0 0 0 0 -1.7545 -3.3018 0.5608 C 0 0 0 0 0 0 0 0 0 -1.7617 -6.2962 1.1072 C 0 0 0 0 0 0 0 0 0 -1.4682 -3.9133 1.9137 C 0 0 0 0 0 0 0 0 0 -1.4767 -5.2433 2.1475 C 0 0 0 0 0 0 0 0 0 -2.4840 -6.5888 -1.2434 C 0 0 0 0 0 0 0 0 0 -1.1646 -5.4288 3.5503 C 0 0 0 0 0 0 0 0 0 -1.0895 -4.2196 -1.5833 C 0 0 0 0 0 0 0 0 0 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2 0 0 21 26 2 0 2 0 0 21 39 1 0 2 0 0 22 27 1 0 2 0 0 22 40 1 0 2 0 0 23 41 1 0 2 0 0 23 42 1 0 2 0 0 23 43 1 0 2 0 0 24 28 2 0 2 0 0 25 27 2 0 2 0 0 25 44 1 0 2 0 0 26 28 1 0 2 0 0 26 45 1 0 2 0 0 27 46 1 0 2 0 0 29 47 1 0 2 0 0 29 48 1 0 2 0 0 M END > TADALAFIL > 893 $$$$ edesign 46 50 0 0 0 0 0 0 0 0 0 -1.7463 0.2615 -2.0558 O 0 0 0 0 0 0 0 0 0 3.0742 -1.1400 -0.9660 N 0 0 0 0 0 0 0 0 0 -0.2351 -1.3678 -2.0145 N 0 0 0 0 0 0 0 0 0 0.7981 -1.0754 0.1895 C 0 0 0 0 0 0 0 0 0 0.7000 -0.5418 -1.2467 C 0 0 0 0 0 0 0 0 0 2.0846 -0.6024 -1.8907 C 0 0 0 0 0 0 0 0 0 1.8217 -0.2162 0.9453 C 0 0 0 0 0 0 0 0 0 1.3405 -2.5102 0.1259 C 0 0 0 0 0 0 0 0 0 3.1609 -0.2880 0.2120 C 0 0 0 0 0 0 0 0 0 2.6987 -2.4918 -0.5750 C 0 0 0 0 0 0 0 0 0 -0.3041 -3.1067 -3.7514 C 0 0 0 0 0 0 0 0 0 0.1075 -2.7550 -2.3239 C 0 0 0 0 0 0 0 0 0 -1.7524 -2.7505 -3.9821 C 0 0 0 0 0 0 0 0 0 -0.1151 -4.6087 -3.9788 C 0 0 0 0 0 0 0 0 0 -1.4062 -0.8454 -2.4253 C 0 0 0 0 0 0 0 0 0 -2.2752 -1.6290 -3.3289 C 0 0 0 0 0 0 0 0 0 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0 0 20 44 1 0 2 0 0 21 22 2 0 2 0 0 21 45 1 0 2 0 0 22 46 1 0 2 0 0 M END > PALONOSETRON > 894 $$$$ edesign 55 58 0 0 0 0 0 0 0 0999 V2000 -1.1050 -2.1933 9.5948 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0717 -3.9885 11.6909 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3859 -0.1197 -1.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7396 -1.0330 4.2338 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2645 -0.6474 5.2425 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2447 -1.2887 0.8596 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8223 -2.2047 8.2109 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6391 -1.6052 9.6140 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4069 -2.1195 9.9508 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5488 -1.4269 2.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8809 -1.7991 0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1996 0.1517 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0349 -1.1488 2.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4316 -1.5274 -0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7173 0.3746 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3517 -1.2928 4.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9602 -1.1751 5.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1492 -1.6559 7.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9232 -1.5088 6.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2493 -0.9782 6.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4496 -1.4584 8.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4978 -1.1169 7.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1102 -1.9998 8.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8347 -2.6566 9.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6373 -1.9253 10.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4388 -0.5153 6.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5170 -2.2512 8.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1702 -3.5160 10.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5429 -2.6993 9.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1940 -3.9615 11.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8813 -3.5520 10.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9515 -0.7145 2.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3130 -2.4402 2.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8649 -2.8725 0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2045 -1.2987 1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5134 0.6376 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1964 0.5765 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6322 -1.8612 1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2706 -0.1355 2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4405 -1.9531 -0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1363 -1.9866 -1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3759 -0.1528 -1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 1.4406 -1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1159 -2.3060 4.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7544 -0.5803 4.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9338 -1.6587 5.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 -0.9638 7.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -2.0355 7.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8251 -2.0354 11.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2535 -1.5860 8.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1938 -3.8359 10.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6442 -1.4610 6.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2846 -0.2489 5.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2833 0.2649 6.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4549 -4.6297 11.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 31 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 20 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 48 1 0 0 0 0 8 21 1 0 0 0 0 8 25 2 0 0 0 0 9 23 2 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 22 47 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 49 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 M END > GEFITINIB > DISCONTINUED > 895 $$$$ edesign 66 69 0 0 0 0 0 0 0 0999 -0.0163 1.3479 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 2.0638 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3307 1.4868 -0.0127 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2995 -0.6781 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4486 0.0941 -0.0213 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 -0.7534 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0429 -1.9882 -0.0393 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7092 -1.9883 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1001 3.5400 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2791 4.2953 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2086 5.6795 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9795 6.3103 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1885 5.5668 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1355 4.1889 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7491 6.3848 0.0358 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6732 5.4449 0.5668 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 7.6814 0.5616 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1995 6.6172 -1.5407 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9913 5.6072 -2.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3207 5.3410 -3.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1827 6.6021 -4.3498 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2231 7.4361 -3.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8261 7.8431 -2.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5580 6.2720 -5.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6095 7.4935 -6.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4865 3.6743 -0.0054 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4795 4.7019 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8712 4.0663 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9396 -0.3507 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4463 -0.2220 1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9206 0.1869 1.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 -3.2025 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0342 -0.6432 0.0093 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 1.8179 0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1157 6.2658 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9295 7.3891 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0489 3.6126 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0258 4.6853 -1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0033 5.9793 -2.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3346 4.9063 -3.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9315 4.6475 -4.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3040 6.8735 -3.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0018 8.3310 -4.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7110 8.4591 -2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0895 8.4008 -1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 5.9835 -5.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 5.4452 -6.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 8.3203 -6.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1460 7.2485 -7.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6479 7.7819 -6.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3565 5.3212 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3685 5.3194 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6286 4.8501 -0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9942 3.4470 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9822 3.4488 -0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5221 -1.1085 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0465 0.6067 -0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8639 0.5358 1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3394 -1.1794 1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5031 -0.5710 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0275 1.1442 0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2816 0.2786 2.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 -3.5015 1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1209 -2.9652 -0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3132 -4.0193 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 34 2 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 M END > VARDENAFIL > 896 $$$$ edesign 37 38 0 0 0 0 0 0 0 0999 0.3393 1.5520 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2323 0.1740 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3717 -0.6083 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6181 -0.0126 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7251 1.3654 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5857 2.1477 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2551 -2.1105 -0.0082 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2757 -2.6523 0.8325 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -2.6605 -1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 -2.6897 2.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 -3.6988 2.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3738 -3.7346 3.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7342 -2.7659 4.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6101 -1.7589 4.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1325 -1.7222 3.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 -4.1713 -1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 -4.6994 -2.7805 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 -6.1459 -2.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 -2.3919 0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 2.1631 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7414 -0.2913 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5083 -0.6238 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6989 1.8307 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6694 3.2243 -0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6955 -2.1805 -2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4273 -2.4561 -1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6065 -4.4554 1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3111 -4.5197 4.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3307 -2.7956 5.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8896 -1.0031 5.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8166 -0.9355 2.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8975 -4.6513 -0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1657 -4.3757 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5817 -4.3080 -3.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1922 -6.5858 -3.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8106 -6.6004 -2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 -6.3248 -2.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 3 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 9 16 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > ATOMOXETINE > 897 $$$$ edesign 40 42 0 0 0 0 0 0 0 0999 -0.1171 2.0105 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1578 2.7750 -0.0039 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5128 2.7075 -1.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7361 3.5851 -1.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0769 3.5203 -3.1907 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2526 4.3797 -3.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3417 0.2641 0.5380 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 0.2654 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4164 1.5761 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3903 2.4714 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2155 2.1987 0.7650 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1090 2.7053 2.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0395 3.4851 2.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9155 4.0116 3.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8551 3.7658 4.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0986 2.4252 2.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9708 2.9682 4.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9596 2.6948 5.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0267 1.9184 4.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1546 1.3896 3.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2100 1.6246 2.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0203 3.8156 0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 1.6765 -1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 3.0651 -2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5117 4.6161 -1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5789 3.2275 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3759 2.5743 -3.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0759 4.0118 -2.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5456 4.3645 -4.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0087 5.4004 -3.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7824 -0.5633 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4402 1.9164 0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6008 3.5211 0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2798 3.6964 1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0603 4.6251 3.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7440 4.1825 5.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8737 3.0988 6.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7854 1.7097 5.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0110 0.7769 3.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3220 1.2078 1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 1 10 2 0 0 0 0 2 11 1 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > DULOXETINE > 898 $$$$ edesign 22 21 0 0 0 0 0 0 0 0999 -0.0184 1.5028 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1558 -0.6938 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1360 -2.1586 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5713 -2.6882 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5506 -4.2180 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2524 -4.8459 0.0166 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0648 -6.3563 0.0067 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8861 -4.6154 1.2674 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9099 -4.6020 -1.2193 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 -0.5961 -0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 1.8801 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 1.8639 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5286 1.8543 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0023 -0.2203 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6258 -2.5101 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6088 -2.5197 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0815 -2.3367 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0 0 0 0 0 0 0 0 6.4674 4.8468 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3439 4.2010 -1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3420 -10.4385 0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7806 3.9184 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4164 0.5845 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8799 -11.6818 -1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0702 -0.1554 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 5.6124 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 23 1 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 30 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 21 1 0 0 0 0 7 30 1 0 0 0 0 7 57 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 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0 2 0 0 2 28 1 0 2 0 0 3 24 1 0 2 0 0 3 30 1 0 2 0 0 4 24 2 0 2 0 0 5 28 2 0 2 0 0 6 29 2 0 2 0 0 7 8 1 0 2 0 0 7 11 1 0 2 0 0 7 12 1 0 2 0 0 8 10 1 0 2 0 0 8 15 1 0 2 0 0 8 31 1 0 2 0 0 9 10 1 0 2 0 0 9 13 1 0 2 0 0 9 14 1 0 2 0 0 9 20 1 0 2 0 0 10 16 1 0 2 0 0 10 32 1 0 2 0 0 11 13 1 0 2 0 0 11 33 1 0 2 0 0 12 18 1 0 2 0 0 12 21 1 0 2 0 0 12 23 1 0 2 0 0 13 34 1 0 2 0 0 13 35 1 0 2 0 0 14 17 1 0 2 0 0 14 22 1 0 2 0 0 15 19 1 0 2 0 0 15 24 1 0 2 0 0 15 36 1 0 2 0 0 16 17 1 0 2 0 0 16 37 1 0 2 0 0 16 38 1 0 2 0 0 17 39 1 0 2 0 0 17 40 1 0 2 0 0 18 19 1 0 2 0 0 18 27 2 0 2 0 0 19 41 1 0 2 0 0 19 42 1 0 2 0 0 20 43 1 0 2 0 0 20 44 1 0 2 0 0 20 45 1 0 2 0 0 21 25 1 0 2 0 0 21 46 1 0 2 0 0 21 47 1 0 2 0 0 22 26 1 0 2 0 0 22 48 1 0 2 0 0 22 49 1 0 2 0 0 23 50 1 0 2 0 0 23 51 1 0 2 0 0 23 52 1 0 2 0 0 25 29 1 0 2 0 0 25 53 1 0 2 0 0 25 54 1 0 2 0 0 26 28 1 0 2 0 0 26 55 1 0 2 0 0 26 56 1 0 2 0 0 27 29 1 0 2 0 0 27 57 1 0 2 0 0 30 58 1 0 2 0 0 30 59 1 0 2 0 0 30 60 1 0 2 0 0 M END > 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0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 33 2 0 0 0 0 32 63 1 0 0 0 0 34 64 1 0 0 0 0 M END > ADEFOVIR DIPIVOXIL > 904 $$$$ edesign 42 41 0 0 0 0 0 0 0 0999 V2000 -2.7466 1.4784 2.0011 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.5659 1.6780 -0.0155 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1231 3.5788 1.7673 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1337 1.7465 3.5407 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7491 -0.1060 1.7152 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5252 0.0726 -0.1305 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8998 2.2746 -0.3121 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7358 2.1400 1.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5276 2.2190 -1.0019 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8782 -0.4753 3.5623 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0870 2.1539 1.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0928 1.5946 2.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0331 0.0814 2.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7624 -1.9370 3.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4143 -2.5767 4.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2937 -4.0991 4.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2664 -0.1399 3.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9456 -4.7388 5.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 -6.2611 5.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8809 2.0614 2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4481 1.8075 3.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 -0.1282 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9562 -0.3740 2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2905 -2.2163 3.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2648 -2.2865 2.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4672 -2.2974 4.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9119 -2.2272 5.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2408 -4.3784 4.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7961 -4.4486 3.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9356 -0.5340 3.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5181 -0.5802 2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3755 0.9432 3.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2280 3.8950 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9985 -4.4595 5.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 -4.3893 6.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5151 1.2328 4.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6429 -0.4228 1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2458 -0.1360 -1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4943 1.8980 0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3274 -6.6107 4.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2894 -6.7169 6.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7721 -6.5404 5.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 8 2 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 9 2 0 0 0 0 2 11 1 0 0 0 0 3 11 1 0 0 0 0 3 33 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 M END > IBANDRONATE > 905 $$$$ edesign 44 47 0 0 0 0 0 0 0 0 0 5.5864 0.0569 -3.7475 Cl 0 0 0 0 0 0 0 0 0 0.0514 1.4627 0.0933 O 0 0 0 0 0 0 0 0 0 -1.5259 1.6953 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0 0 0 0 0 0 0 4.0423 -0.0927 -2.9685 C 0 0 0 0 0 0 0 0 0 -1.8722 3.7788 -2.3664 H 0 0 0 0 0 0 0 0 0 -2.0428 4.9857 -1.0658 H 0 0 0 0 0 0 0 0 0 -0.0457 4.7750 0.8864 H 0 0 0 0 0 0 0 0 0 1.1148 3.4636 0.5534 H 0 0 0 0 0 0 0 0 0 -0.9741 6.0320 -3.0200 H 0 0 0 0 0 0 0 0 0 0.2743 4.7640 -3.0441 H 0 0 0 0 0 0 0 0 0 1.8579 4.5969 -1.4962 H 0 0 0 0 0 0 0 0 0 1.9912 5.7191 -0.1215 H 0 0 0 0 0 0 0 0 0 0.5366 -0.4261 0.8546 H 0 0 0 0 0 0 0 0 0 0.6495 7.6725 -2.8312 H 0 0 0 0 0 0 0 0 0 1.8850 7.6051 -1.5516 H 0 0 0 0 0 0 0 0 0 1.9120 6.4186 -2.8782 H 0 0 0 0 0 0 0 0 0 2.4661 0.4933 -0.0479 H 0 0 0 0 0 0 0 0 0 -4.3359 -0.5028 1.9016 H 0 0 0 0 0 0 0 0 0 -4.9989 -1.7422 -0.1222 H 0 0 0 0 0 0 0 0 0 4.7033 0.7387 -1.0968 H 0 0 0 0 0 0 0 0 0 3.0875 -0.9460 -4.6743 H 0 0 0 0 0 0 0 0 0 1 27 1 0 2 0 0 15 2 1 0 2 0 0 2 16 1 0 2 0 0 3 16 2 0 2 0 0 4 20 2 0 2 0 0 5 11 1 0 2 0 0 5 12 1 0 2 0 0 5 16 1 0 2 0 0 6 13 1 0 2 0 0 6 14 1 0 2 0 0 6 17 1 0 2 0 0 7 15 1 0 2 0 0 7 20 1 0 2 0 0 7 21 1 0 2 0 0 8 18 2 0 2 0 0 8 23 1 0 2 0 0 9 19 2 0 2 0 0 9 24 1 0 2 0 0 10 21 2 0 2 0 0 10 26 1 0 2 0 0 11 13 1 0 2 0 0 11 28 1 0 2 0 0 11 29 1 0 2 0 0 12 14 1 0 2 0 0 12 30 1 0 2 0 0 12 31 1 0 2 0 0 13 32 1 0 2 0 0 13 33 1 0 2 0 0 14 34 1 0 2 0 0 14 35 1 0 2 0 0 15 18 1 0 2 0 0 15 36 1 0 2 0 0 17 37 1 0 2 0 0 17 38 1 0 2 0 0 17 39 1 0 2 0 0 18 19 1 0 2 0 0 19 20 1 0 2 0 0 21 22 1 0 2 0 0 22 25 2 0 2 0 0 22 40 1 0 2 0 0 23 24 2 0 2 0 0 23 41 1 0 2 0 0 24 42 1 0 2 0 0 25 27 1 0 2 0 0 25 43 1 0 2 0 0 26 27 2 0 2 0 0 26 44 1 0 2 0 0 M END > ESZOPICLONE > 906 $$$$ edesign 34 36 0 0 0 0 0 0 0 0999 -0.0187 1.5258 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1328 1.5619 -1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 -0.4975 -1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0425 1.5392 -2.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 2.0553 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1536 0.0321 -1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7587 2.0326 -1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3929 2.0688 -2.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 0.0093 -2.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7063 1.9995 1.2190 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 -2.0273 -1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 2.0915 -1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5697 1.9003 -3.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 -0.3814 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 3.1452 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9439 1.6943 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6638 -0.3194 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6808 -0.3290 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7813 1.6553 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7734 3.1225 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3781 3.1587 -2.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 1.7172 -3.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4884 -0.3422 -3.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0444 -0.3679 -2.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6959 3.0078 1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6709 1.7161 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2836 -2.4046 -1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2492 -2.3788 -2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2661 -2.3884 -0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 1.7304 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0784 1.7400 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5535 3.1814 -1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 10 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 M END > MEMANTINE > 907 $$$$ edesign 64 66 0 0 0 0 0 0 0 0 0 -2.3506 5.3536 -1.7549 O 0 0 0 0 0 0 0 0 0 -4.0270 5.8263 0.5311 O 0 0 0 0 0 0 0 0 0 -4.4115 -0.7634 -5.7356 O 0 0 0 0 0 0 0 0 0 -5.4896 7.9856 1.4185 O 0 0 0 0 0 0 0 0 0 -2.1626 2.6609 -2.6556 N 0 0 0 0 0 0 0 0 0 -2.4274 0.5495 -4.6276 N 0 0 0 0 0 0 0 0 0 -3.6054 -0.9425 -7.7949 N 0 0 0 0 0 0 0 0 0 -1.2238 1.5350 -2.7346 C 0 0 0 0 0 0 0 0 0 -3.4682 2.1593 -3.1016 C 0 0 0 0 0 0 0 0 0 -1.1218 1.0511 -4.1815 C 0 0 0 0 0 0 0 0 0 -3.3662 1.6754 -4.5486 C 0 0 0 0 0 0 0 0 0 -2.3026 2.9947 -1.2319 C 0 0 0 0 0 0 0 0 0 -2.2874 0.2157 -6.0513 C 0 0 0 0 0 0 0 0 0 -3.0678 4.3119 -1.0897 C 0 0 0 0 0 0 0 0 0 -3.2136 4.6596 0.3931 C 0 0 0 0 0 0 0 0 0 -3.5113 -0.5316 -6.5147 C 0 0 0 0 0 0 0 0 0 -4.7874 -1.5337 -8.2548 C 0 0 0 0 0 0 0 0 0 -4.1203 6.0852 1.8629 C 0 0 0 0 0 0 0 0 0 -5.5433 -0.9059 -9.2361 C 0 0 0 0 0 0 0 0 0 -5.2040 -2.7521 -7.7348 C 0 0 0 0 0 0 0 0 0 -6.7094 -1.4920 -9.6879 C 0 0 0 0 0 0 0 0 0 -6.3711 -3.3330 -8.1909 C 0 0 0 0 0 0 0 0 0 -4.8595 7.1761 2.3113 C 0 0 0 0 0 0 0 0 0 -5.0919 0.4136 -9.8072 C 0 0 0 0 0 0 0 0 0 -4.3833 -3.4401 -6.6746 C 0 0 0 0 0 0 0 0 0 -3.4846 5.2606 2.7765 C 0 0 0 0 0 0 0 0 0 -7.1245 -2.7026 -9.1641 C 0 0 0 0 0 0 0 0 0 -4.9515 7.4357 3.6689 C 0 0 0 0 0 0 0 0 0 -3.5805 5.5253 4.1304 C 0 0 0 0 0 0 0 0 0 -4.3097 6.6118 4.5753 C 0 0 0 0 0 0 0 0 0 -6.1534 8.9989 2.1766 C 0 0 0 0 0 0 0 0 0 -0.2413 1.8570 -2.3896 H 0 0 0 0 0 0 0 0 0 -1.5802 0.7205 -2.1040 H 0 0 0 0 0 0 0 0 0 -3.7762 1.3313 -2.4631 H 0 0 0 0 0 0 0 0 0 -4.2054 2.9596 -3.0378 H 0 0 0 0 0 0 0 0 0 -0.3846 0.2508 -4.2453 H 0 0 0 0 0 0 0 0 0 -0.8138 1.8791 -4.8201 H 0 0 0 0 0 0 0 0 0 -3.0098 2.4899 -5.1792 H 0 0 0 0 0 0 0 0 0 -4.3487 1.3535 -4.8936 H 0 0 0 0 0 0 0 0 0 -2.8496 2.2001 -0.7245 H 0 0 0 0 0 0 0 0 0 -1.3142 3.0985 -0.7841 H 0 0 0 0 0 0 0 0 0 -2.1807 1.1328 -6.6307 H 0 0 0 0 0 0 0 0 0 -1.4052 -0.4085 -6.1931 H 0 0 0 0 0 0 0 0 0 -4.0562 4.2081 -1.5374 H 0 0 0 0 0 0 0 0 0 -2.2290 4.8506 0.8200 H 0 0 0 0 0 0 0 0 0 -3.6815 3.8263 0.9174 H 0 0 0 0 0 0 0 0 0 -1.4842 5.4123 -1.3294 H 0 0 0 0 0 0 0 0 0 -2.8539 -0.8284 -8.3974 H 0 0 0 0 0 0 0 0 0 -7.2979 -1.0042 -10.4508 H 0 0 0 0 0 0 0 0 0 -6.6955 -4.2807 -7.7872 H 0 0 0 0 0 0 0 0 0 -4.4519 0.2356 -10.6713 H 0 0 0 0 0 0 0 0 0 -5.9624 0.9940 -10.1131 H 0 0 0 0 0 0 0 0 0 -4.5349 0.9657 -9.0501 H 0 0 0 0 0 0 0 0 0 -4.7881 -3.2027 -5.6908 H 0 0 0 0 0 0 0 0 0 -4.4176 -4.5182 -6.8311 H 0 0 0 0 0 0 0 0 0 -3.3505 -3.0968 -6.7349 H 0 0 0 0 0 0 0 0 0 -2.9145 4.4107 2.4315 H 0 0 0 0 0 0 0 0 0 -8.0368 -3.1589 -9.5190 H 0 0 0 0 0 0 0 0 0 -5.5241 8.2816 4.0194 H 0 0 0 0 0 0 0 0 0 -3.0847 4.8814 4.8417 H 0 0 0 0 0 0 0 0 0 -4.3822 6.8152 5.6335 H 0 0 0 0 0 0 0 0 0 -5.4192 9.5591 2.7557 H 0 0 0 0 0 0 0 0 0 -6.6755 9.6755 1.5001 H 0 0 0 0 0 0 0 0 0 -6.8719 8.5350 2.8524 H 0 0 0 0 0 0 0 0 0 14 1 1 0 2 0 0 1 47 1 0 2 0 0 2 15 1 0 2 0 0 2 18 1 0 2 0 0 3 16 2 0 2 0 0 4 23 1 0 2 0 0 4 31 1 0 2 0 0 5 8 1 0 2 0 0 5 9 1 0 2 0 0 5 12 1 0 2 0 0 6 10 1 0 2 0 0 6 11 1 0 2 0 0 6 13 1 0 2 0 0 7 16 1 0 2 0 0 7 17 1 0 2 0 0 7 48 1 0 2 0 0 8 10 1 0 2 0 0 8 32 1 0 2 0 0 8 33 1 0 2 0 0 9 11 1 0 2 0 0 9 34 1 0 2 0 0 9 35 1 0 2 0 0 10 36 1 0 2 0 0 10 37 1 0 2 0 0 11 38 1 0 2 0 0 11 39 1 0 2 0 0 12 14 1 0 2 0 0 12 40 1 0 2 0 0 12 41 1 0 2 0 0 13 16 1 0 2 0 0 13 42 1 0 2 0 0 13 43 1 0 2 0 0 14 15 1 0 2 0 0 14 44 1 0 2 0 0 15 45 1 0 2 0 0 15 46 1 0 2 0 0 17 19 2 0 2 0 0 17 20 1 0 2 0 0 18 23 1 0 2 0 0 18 26 2 0 2 0 0 19 21 1 0 2 0 0 19 24 1 0 2 0 0 20 22 2 0 2 0 0 20 25 1 0 2 0 0 21 27 2 0 2 0 0 21 49 1 0 2 0 0 22 27 1 0 2 0 0 22 50 1 0 2 0 0 23 28 2 0 2 0 0 24 51 1 0 2 0 0 24 52 1 0 2 0 0 24 53 1 0 2 0 0 25 54 1 0 2 0 0 25 55 1 0 2 0 0 25 56 1 0 2 0 0 26 29 1 0 2 0 0 26 57 1 0 2 0 0 27 58 1 0 2 0 0 28 30 1 0 2 0 0 28 59 1 0 2 0 0 29 30 2 0 2 0 0 29 60 1 0 2 0 0 30 61 1 0 2 0 0 31 62 1 0 2 0 0 31 63 1 0 2 0 0 31 64 1 0 2 0 0 M END > RANOLAZINE > 908 $$$$ edesign 49 52 0 0 0 0 0 0 0 0 0 -1.7300 -2.6573 -1.9628 F 0 0 0 0 0 0 0 0 0 -0.3207 1.3852 0.1166 O 0 0 0 0 0 0 0 0 0 -0.1495 -4.0031 2.6608 O 0 0 0 0 0 0 0 0 0 0.7968 -4.0047 5.0811 O 0 0 0 0 0 0 0 0 0 1.4033 -2.0151 5.8607 O 0 0 0 0 0 0 0 0 0 0.3562 -0.0140 2.4146 N 0 0 0 0 0 0 0 0 0 -1.3654 0.0779 -2.0823 N 0 0 0 0 0 0 0 0 0 -2.4961 -0.1304 -4.7460 N 0 0 0 0 0 0 0 0 0 0.5454 1.4368 2.3397 C 0 0 0 0 0 0 0 0 0 -0.3380 2.3115 3.2316 C 0 0 0 0 0 0 0 0 0 1.1455 2.1351 3.5616 C 0 0 0 0 0 0 0 0 0 -0.1659 -0.6703 1.3178 C 0 0 0 0 0 0 0 0 0 0.7020 -0.6483 3.5417 C 0 0 0 0 0 0 0 0 0 -0.5036 0.0375 0.1665 C 0 0 0 0 0 0 0 0 0 -0.3622 -2.0628 1.3518 C 0 0 0 0 0 0 0 0 0 -1.0275 -0.6344 -0.9300 C 0 0 0 0 0 0 0 0 0 -2.7970 -0.1498 -2.3145 C 0 0 0 0 0 0 0 0 0 -3.2143 0.5026 -3.6330 C 0 0 0 0 0 0 0 0 0 -0.6472 -0.5551 -3.1953 C 0 0 0 0 0 0 0 0 0 -1.0645 0.0973 -4.5139 C 0 0 0 0 0 0 0 0 0 0.5545 -2.0124 3.6922 C 0 0 0 0 0 0 0 0 0 -0.0002 -2.7963 2.5763 C 0 0 0 0 0 0 0 0 0 -0.8896 -2.7284 0.2426 C 0 0 0 0 0 0 0 0 0 -1.2194 -2.0162 -0.8888 C 0 0 0 0 0 0 0 0 0 -4.7209 0.3271 -3.8336 C 0 0 0 0 0 0 0 0 0 0.9456 -2.6717 4.9457 C 0 0 0 0 0 0 0 0 0 -1.5797 1.9847 0.4288 C 0 0 0 0 0 0 0 0 0 0.8101 1.8263 1.3566 H 0 0 0 0 0 0 0 0 0 -0.6542 3.2764 2.8354 H 0 0 0 0 0 0 0 0 0 -1.0600 1.8074 3.8741 H 0 0 0 0 0 0 0 0 0 1.3995 1.5150 4.4213 H 0 0 0 0 0 0 0 0 0 1.8053 2.9841 3.3827 H 0 0 0 0 0 0 0 0 0 1.1095 -0.0737 4.3603 H 0 0 0 0 0 0 0 0 0 -2.9909 -1.2213 -2.3625 H 0 0 0 0 0 0 0 0 0 -3.3709 0.2859 -1.4966 H 0 0 0 0 0 0 0 0 0 -2.9741 1.5654 -3.6039 H 0 0 0 0 0 0 0 0 0 0.4261 -0.4301 -3.0524 H 0 0 0 0 0 0 0 0 0 -0.8874 -1.6179 -3.2244 H 0 0 0 0 0 0 0 0 0 -0.4906 -0.3383 -5.3318 H 0 0 0 0 0 0 0 0 0 -0.8706 1.1688 -4.4658 H 0 0 0 0 0 0 0 0 0 -2.6490 -1.1242 -4.6619 H 0 0 0 0 0 0 0 0 0 -1.0385 -3.7976 0.2725 H 0 0 0 0 0 0 0 0 0 -4.9620 -0.7354 -3.8645 H 0 0 0 0 0 0 0 0 0 -5.2546 0.7969 -3.0075 H 0 0 0 0 0 0 0 0 0 -5.0194 0.7948 -4.7718 H 0 0 0 0 0 0 0 0 0 -2.3416 1.6057 -0.2524 H 0 0 0 0 0 0 0 0 0 -1.8548 1.7388 1.4545 H 0 0 0 0 0 0 0 0 0 -1.5032 3.0668 0.3226 H 0 0 0 0 0 0 0 0 0 1.0542 -4.4386 5.9060 H 0 0 0 0 0 0 0 0 0 1 24 1 0 2 0 0 2 14 1 0 2 0 0 2 27 1 0 2 0 0 3 22 2 0 2 0 0 4 26 1 0 2 0 0 4 49 1 0 2 0 0 5 26 2 0 2 0 0 6 9 1 0 2 0 0 6 12 1 0 2 0 0 6 13 1 0 2 0 0 7 16 1 0 2 0 0 7 17 1 0 2 0 0 7 19 1 0 2 0 0 8 18 1 0 2 0 0 8 20 1 0 2 0 0 8 41 1 0 2 0 0 9 10 1 0 2 0 0 9 11 1 0 2 0 0 9 28 1 0 2 0 0 10 11 1 0 2 0 0 10 29 1 0 2 0 0 10 30 1 0 2 0 0 11 31 1 0 2 0 0 11 32 1 0 2 0 0 12 14 2 0 2 0 0 12 15 1 0 2 0 0 13 21 2 0 2 0 0 13 33 1 0 2 0 0 14 16 1 0 2 0 0 15 22 1 0 2 0 0 15 23 2 0 2 0 0 16 24 2 0 2 0 0 17 18 1 0 2 0 0 17 34 1 0 2 0 0 17 35 1 0 2 0 0 18 25 1 0 2 0 0 18 36 1 0 2 0 0 19 20 1 0 2 0 0 19 37 1 0 2 0 0 19 38 1 0 2 0 0 20 39 1 0 2 0 0 20 40 1 0 2 0 0 21 22 1 0 2 0 0 21 26 1 0 2 0 0 23 24 1 0 2 0 0 23 42 1 0 2 0 0 25 43 1 0 2 0 0 25 44 1 0 2 0 0 25 45 1 0 2 0 0 27 46 1 0 2 0 0 27 47 1 0 2 0 0 27 48 1 0 2 0 0 M END > GATIFLOXACIN > 909 $$$$ edesign 30 31 0 0 0 0 0 0 0 0 0 0.9656 1.5587 0.6505 S 0 0 0 0 0 0 0 0 0 -0.4728 -5.0230 -0.0204 O 0 0 0 0 0 0 0 0 0 0.6419 -2.7904 0.1867 O 0 0 0 0 0 0 0 0 0 -1.4758 -6.8978 -0.6249 O 0 0 0 0 0 0 0 0 0 4.8990 2.4895 0.6242 O 0 5 0 0 0 0 0 0 0 3.2801 3.8275 0.8227 O 0 0 0 0 0 0 0 0 0 -0.4530 -0.8734 0.4316 N 0 0 0 0 0 0 0 0 0 1.9740 -0.5932 0.3828 N 0 0 0 0 0 0 0 0 0 3.6996 2.6923 0.6852 N 0 3 0 0 0 0 0 0 0 -1.6842 -2.9782 0.2423 C 0 0 0 0 0 0 0 0 0 -1.6582 -4.3713 0.0895 C 0 0 0 0 0 0 0 0 0 -0.4235 -2.2128 0.2845 C 0 0 0 0 0 0 0 0 0 -2.9104 -2.3181 0.3485 C 0 0 0 0 0 0 0 0 0 -2.8487 -5.0804 0.0506 C 0 0 0 0 0 0 0 0 0 -4.0849 -3.0384 0.3026 C 0 0 0 0 0 0 0 0 0 0.7339 -0.1529 0.4714 C 0 0 0 0 0 0 0 0 0 -4.0546 -4.4158 0.1620 C 0 0 0 0 0 0 0 0 0 2.7515 1.5589 0.5921 C 0 0 0 0 0 0 0 0 0 2.9986 0.2349 0.4396 C 0 0 0 0 0 0 0 0 0 -0.4510 -6.3296 -0.3301 C 0 0 0 0 0 0 0 0 0 0.8516 -7.0871 -0.3100 C 0 0 0 0 0 0 0 0 0 -2.9384 -1.2450 0.4668 H 0 0 0 0 0 0 0 0 0 -2.8334 -6.1538 -0.0674 H 0 0 0 0 0 0 0 0 0 -1.3029 -0.4126 0.5097 H 0 0 0 0 0 0 0 0 0 -5.0326 -2.5272 0.3852 H 0 0 0 0 0 0 0 0 0 -4.9793 -4.9728 0.1311 H 0 0 0 0 0 0 0 0 0 4.0113 -0.1333 0.3667 H 0 0 0 0 0 0 0 0 0 1.0127 -7.5066 0.6831 H 0 0 0 0 0 0 0 0 0 0.8147 -7.8929 -1.0431 H 0 0 0 0 0 0 0 0 0 1.6696 -6.4098 -0.5554 H 0 0 0 0 0 0 0 0 0 1 16 1 0 2 0 0 1 18 1 0 2 0 0 2 11 1 0 2 0 0 2 20 1 0 2 0 0 3 12 2 0 2 0 0 4 20 2 0 2 0 0 5 9 1 0 2 0 0 6 9 2 0 2 0 0 7 12 1 0 2 0 0 7 16 1 0 2 0 0 7 24 1 0 2 0 0 8 16 2 0 2 0 0 8 19 1 0 2 0 0 9 18 1 0 2 0 0 10 11 1 0 2 0 0 10 12 1 0 2 0 0 10 13 2 0 2 0 0 11 14 2 0 2 0 0 13 15 1 0 2 0 0 13 22 1 0 2 0 0 14 17 1 0 2 0 0 14 23 1 0 2 0 0 15 17 2 0 2 0 0 15 25 1 0 2 0 0 17 26 1 0 2 0 0 18 19 2 0 2 0 0 19 27 1 0 2 0 0 20 21 1 0 2 0 0 21 28 1 0 2 0 0 21 29 1 0 2 0 0 21 30 1 0 2 0 0 M END > NITAZOXANIDE > 910 $$$$ edesign 26 27 0 0 0 0 0 0 0 0 0 -0.0230 1.8417 0.0122 S 0 0 0 0 0 0 0 0 0 2.7694 -1.3579 -4.9049 F 0 0 0 0 0 0 0 0 0 2.1951 0.9016 -0.7637 O 0 0 0 0 0 0 0 0 0 1.7103 3.3216 -2.0744 O 0 0 0 0 0 0 0 0 0 0.2356 -2.6535 -0.4609 O 0 0 0 0 0 0 0 0 0 1.4678 -1.1790 -1.5658 N 0 0 0 0 0 0 0 0 0 0.8026 -3.1997 -2.5199 N 0 0 0 0 0 0 0 0 0 1.4031 -3.7823 -4.7083 N 0 0 0 0 0 0 0 0 0 1.4682 -0.2716 -0.4156 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.8106 2.0790 -0.0041 C 0 0 0 0 0 0 0 0 0 2.2010 3.3663 -0.7330 C 0 0 0 0 0 0 0 0 0 2.1303 -0.8294 -2.7064 C 0 0 0 0 0 0 0 0 0 0.8188 -2.3553 -1.4902 C 0 0 0 0 0 0 0 0 0 2.1225 -1.6779 -3.7628 C 0 0 0 0 0 0 0 0 0 1.4272 -2.9013 -3.6513 C 0 0 0 0 0 0 0 0 0 1.9783 -0.7633 0.4127 H 0 0 0 0 0 0 0 0 0 -0.2039 -0.4057 0.9942 H 0 0 0 0 0 0 0 0 0 -0.6957 -0.4029 -0.7343 H 0 0 0 0 0 0 0 0 0 2.2241 2.0546 1.0042 H 0 0 0 0 0 0 0 0 0 3.2867 3.4614 -0.7463 H 0 0 0 0 0 0 0 0 0 1.7676 4.2224 -0.2160 H 0 0 0 0 0 0 0 0 0 2.6546 0.1128 -2.7665 H 0 0 0 0 0 0 0 0 0 1.9772 4.1492 -2.4974 H 0 0 0 0 0 0 0 0 0 0.9283 -4.6243 -4.6272 H 0 0 0 0 0 0 0 0 0 1.8608 -3.5613 -5.5345 H 0 0 0 0 0 0 0 0 0 1 10 1 0 2 0 0 1 11 1 0 2 0 0 2 15 1 0 2 0 0 3 9 1 0 2 0 0 3 11 1 0 2 0 0 4 12 1 0 2 0 0 4 24 1 0 2 0 0 5 14 2 0 2 0 0 9 6 1 0 2 0 0 6 13 1 0 2 0 0 6 14 1 0 2 0 0 7 14 1 0 2 0 0 7 16 2 0 2 0 0 8 16 1 0 2 0 0 8 25 1 0 2 0 0 8 26 1 0 2 0 0 9 10 1 0 2 0 0 9 17 1 0 2 0 0 10 18 1 0 2 0 0 10 19 1 0 2 0 0 11 12 1 0 2 0 0 11 20 1 0 2 0 0 12 21 1 0 2 0 0 12 22 1 0 2 0 0 13 15 2 0 2 0 0 13 23 1 0 2 0 0 15 16 1 0 2 0 0 M END > EMTRICITABINE > 911 $$$$ edesign 160166 0 0 0 0 0 0 0 0999 1.5375 2.5768 0.1606 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8056 -4.3156 -3.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6386 -5.3994 -3.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7776 3.0842 0.7857 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9092 3.0634 1.7248 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1628 1.6389 2.2198 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3359 0.7054 1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0521 1.2031 3.0062 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6346 3.9837 2.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5084 4.3866 3.0861 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6351 4.3844 3.6985 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4644 5.2428 4.8714 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8497 5.6435 5.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0452 1.7739 -1.8674 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0475 4.0404 3.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2703 -6.4077 -4.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8704 4.9825 4.4450 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5296 5.9677 3.6470 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5581 1.2385 -0.4268 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7242 0.9348 -1.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 -0.4184 -2.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1190 -0.7336 -3.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6326 -1.3811 -1.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0983 -1.9948 -3.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6514 -2.6416 -2.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7847 -2.9567 -3.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0621 -4.7521 -4.7343 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3025 -5.9066 -4.9999 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8259 -7.7765 -4.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3425 -8.7004 -5.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8635 -9.9758 -5.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8681 -10.3426 -4.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8395 -8.1475 -3.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3514 -9.4265 -3.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3791 -11.6005 -4.3691 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 -11.6709 -3.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9989 -13.0701 -3.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0706 -13.1454 -2.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6895 -14.5446 -2.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7612 -14.6199 -1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 0.5689 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8033 0.0112 -3.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 -1.1372 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7665 -2.2389 -4.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 -3.3862 -1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7042 4.5067 5.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3051 3.9510 6.8401 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3428 4.4792 5.8977 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3398 3.6475 6.9059 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8097 3.9775 6.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1701 2.1693 6.5467 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2209 1.8649 6.4267 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7888 1.3031 7.6458 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2275 1.6641 8.9094 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 -0.1487 7.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7098 -0.6977 7.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9804 -2.0293 7.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0387 -2.8160 6.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 -0.9271 6.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 -2.2630 6.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3031 -4.1258 6.5946 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2850 4.7365 6.1167 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5898 3.4061 7.8957 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0528 3.6348 7.7766 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5760 2.7796 6.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8714 1.8789 6.2247 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7129 3.2392 9.1010 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0526 4.0055 10.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5535 1.8349 9.3119 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7947 2.9727 6.1145 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1892 2.6075 4.7520 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7205 2.7141 4.6331 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9603 3.5468 6.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2168 3.0661 6.0458 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2598 4.1817 5.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0754 3.7512 3.7133 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7498 1.2125 4.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2525 0.2681 4.9933 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7916 0.9826 3.4691 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2196 2.1701 2.7955 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3612 2.8761 3.6945 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4015 1.6908 1.5891 C 0 0 2 0 0 0 0 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0 0 7.0084 3.2021 7.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6296 2.1843 6.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8169 5.0704 5.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5976 4.4152 6.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1086 3.8551 5.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0414 3.7743 3.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4979 0.0806 3.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0192 2.8239 2.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9048 3.1427 4.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5632 1.0939 1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5448 0.1479 1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6076 3.1533 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7801 3.7522 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1486 -1.4823 2.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6105 4.8786 12.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8419 4.0891 13.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 84 1 0 0 0 0 1 93 1 0 0 0 0 1 95 1 0 0 0 0 2 26 1 0 0 0 0 2 3 1 0 0 0 0 2 27 2 0 0 0 0 3 16 2 0 0 0 0 3 96 1 0 0 0 0 4 5 1 0 0 0 0 4 93 1 0 0 0 0 4 97 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 98 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 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0 0 0 0 0 0 0 0 0 -3.5790 1.3822 5.2356 H 0 0 0 0 0 0 0 0 0 -3.1161 3.0898 5.0463 H 0 0 0 0 0 0 0 0 0 -3.2105 1.6016 0.7892 H 0 0 0 0 0 0 0 0 0 -3.3725 -0.1705 0.7514 H 0 0 0 0 0 0 0 0 0 -2.0107 1.1286 6.6890 H 0 0 0 0 0 0 0 0 0 -0.2823 1.1038 6.2642 H 0 0 0 0 0 0 0 0 0 -5.7126 0.0730 1.6325 H 0 0 0 0 0 0 0 0 0 -5.1985 -0.0919 -0.8212 H 0 0 0 0 0 0 0 0 0 -5.1722 1.6861 -0.9002 H 0 0 0 0 0 0 0 0 0 -5.1755 2.8268 1.1465 H 0 0 0 0 0 0 0 0 0 -0.5361 2.4722 8.5439 H 0 0 0 0 0 0 0 0 0 -2.2814 6.4538 10.8017 H 0 0 0 0 0 0 0 0 0 0.9637 7.4412 8.2155 H 0 0 0 0 0 0 0 0 0 -2.1973 3.3432 10.8544 H 0 0 0 0 0 0 0 0 0 -3.5204 4.4182 10.3423 H 0 0 0 0 0 0 0 0 0 -2.8797 3.1970 9.2169 H 0 0 0 0 0 0 0 0 0 0.8155 5.3736 6.0024 H 0 0 0 0 0 0 0 0 0 2.1540 5.5339 7.1646 H 0 0 0 0 0 0 0 0 0 1.3210 3.9721 6.9763 H 0 0 0 0 0 0 0 0 0 -5.2290 0.7389 -2.4240 H 0 0 0 0 0 0 0 0 0 -0.6363 8.0851 9.9712 H 0 0 0 0 0 0 0 0 0 -9.9044 0.7275 -3.9912 H 0 0 0 0 0 0 0 0 0 -5.7244 0.6391 -4.8332 H 0 0 0 0 0 0 0 0 0 -8.0567 0.6283 -5.6148 H 0 0 0 0 0 0 0 0 0 -10.8946 -0.0925 -2.7315 H 0 0 0 0 0 0 0 0 0 -11.6935 0.8662 -1.4623 H 0 0 0 0 0 0 0 0 0 -10.8684 1.6856 -2.8100 H 0 0 0 0 0 0 0 0 0 14 1 1 0 2 0 0 1 47 1 0 2 0 0 2 15 1 0 2 0 0 2 18 1 0 2 0 0 3 16 2 0 2 0 0 4 23 1 0 2 0 0 4 31 1 0 2 0 0 5 8 1 0 2 0 0 5 9 1 0 2 0 0 5 12 1 0 2 0 0 6 10 1 0 2 0 0 6 11 1 0 2 0 0 6 13 1 0 2 0 0 7 16 1 0 2 0 0 7 17 1 0 2 0 0 7 48 1 0 2 0 0 8 10 1 0 2 0 0 8 32 1 0 2 0 0 8 33 1 0 2 0 0 9 11 1 0 2 0 0 9 34 1 0 2 0 0 9 35 1 0 2 0 0 10 36 1 0 2 0 0 10 37 1 0 2 0 0 11 38 1 0 2 0 0 11 39 1 0 2 0 0 12 14 1 0 2 0 0 12 40 1 0 2 0 0 12 41 1 0 2 0 0 13 16 1 0 2 0 0 13 42 1 0 2 0 0 13 43 1 0 2 0 0 14 15 1 0 2 0 0 14 44 1 0 2 0 0 15 45 1 0 2 0 0 15 46 1 0 2 0 0 17 19 2 0 2 0 0 17 20 1 0 2 0 0 18 23 1 0 2 0 0 18 26 2 0 2 0 0 19 21 1 0 2 0 0 19 24 1 0 2 0 0 20 22 2 0 2 0 0 20 25 1 0 2 0 0 21 27 2 0 2 0 0 21 49 1 0 2 0 0 22 27 1 0 2 0 0 22 50 1 0 2 0 0 23 28 2 0 2 0 0 24 51 1 0 2 0 0 24 52 1 0 2 0 0 24 53 1 0 2 0 0 25 54 1 0 2 0 0 25 55 1 0 2 0 0 25 56 1 0 2 0 0 26 29 1 0 2 0 0 26 57 1 0 2 0 0 27 58 1 0 2 0 0 28 30 1 0 2 0 0 28 59 1 0 2 0 0 29 30 2 0 2 0 0 29 60 1 0 2 0 0 30 61 1 0 2 0 0 31 62 1 0 2 0 0 31 63 1 0 2 0 0 31 64 1 0 2 0 0 M END > RANOLAZINE > 913 $$$$ edesign 75 77 0 0 0 0 0 0 0 0 0 0.4727 1.1458 -0.5723 S 0 0 0 0 0 0 0 0 0 1.3937 2.4710 -4.0717 P 0 0 0 0 0 0 0 0 0 1.1343 3.4129 -2.7920 O 0 0 0 0 0 0 0 0 0 0.4441 7.6961 -0.2640 O 0 0 0 0 0 0 0 0 0 1.5856 10.7568 0.6690 O 0 0 0 0 0 0 0 0 0 0.5585 -0.2084 -0.9941 O 0 0 0 0 0 0 0 0 0 1.5281 2.0952 -0.6348 O 0 0 0 0 0 0 0 0 0 2.9665 2.1481 -4.1904 O 0 0 0 0 0 0 0 0 0 0.5749 1.0954 -3.9003 O 0 0 0 0 0 0 0 0 0 -1.0442 7.7017 -1.9102 O 0 0 0 0 0 0 0 0 0 0.9390 3.1664 -5.2965 O 0 0 0 0 0 0 0 0 0 -0.7783 1.8066 -1.4330 N 0 0 0 0 0 0 0 0 0 0.2489 5.9042 -1.7455 N 0 0 0 0 0 0 0 0 0 -1.1916 0.9596 5.1119 N 0 0 0 0 0 0 0 0 0 -0.2520 3.7593 -2.8084 C 0 0 0 0 0 0 0 0 0 -0.3969 5.2795 -2.9026 C 0 0 0 0 0 0 0 0 0 -0.9170 3.2623 -1.5232 C 0 0 0 0 0 0 0 0 0 -1.7464 0.9356 -2.1041 C 0 0 0 0 0 0 0 0 0 0.2681 5.7765 -4.1878 C 0 0 0 0 0 0 0 0 0 -2.9429 0.6964 -1.1811 C 0 0 0 0 0 0 0 0 0 0.0198 7.2548 -4.3426 C 0 0 0 0 0 0 0 0 0 0.0149 9.0081 0.1864 C 0 0 0 0 0 0 0 0 0 -0.0221 1.0904 1.1179 C 0 0 0 0 0 0 0 0 0 -3.6961 2.0115 -0.9713 C 0 0 0 0 0 0 0 0 0 -3.8801 -0.3322 -1.8171 C 0 0 0 0 0 0 0 0 0 0.2216 9.1510 1.7139 C 0 0 0 0 0 0 0 0 0 -0.1494 7.1220 -1.3274 C 0 0 0 0 0 0 0 0 0 0.9101 10.1060 -0.4202 C 0 0 0 0 0 0 0 0 0 0.7492 10.6033 1.8358 C 0 0 0 0 0 0 0 0 0 0.9099 8.1652 -3.8042 C 0 0 0 0 0 0 0 0 0 -1.0950 7.7004 -5.0278 C 0 0 0 0 0 0 0 0 0 -0.5579 -0.0716 1.6421 C 0 0 0 0 0 0 0 0 0 0.1316 2.2073 1.9186 C 0 0 0 0 0 0 0 0 0 0.6821 9.5213 -3.9462 C 0 0 0 0 0 0 0 0 0 -1.3228 9.0564 -5.1698 C 0 0 0 0 0 0 0 0 0 -0.9467 -0.1185 2.9664 C 0 0 0 0 0 0 0 0 0 -0.2551 2.1673 3.2438 C 0 0 0 0 0 0 0 0 0 -0.4355 9.9669 -4.6269 C 0 0 0 0 0 0 0 0 0 -0.7990 1.0034 3.7721 C 0 0 0 0 0 0 0 0 0 -0.7326 3.2944 -3.6693 H 0 0 0 0 0 0 0 0 0 -1.4543 5.5436 -2.9150 H 0 0 0 0 0 0 0 0 0 -1.9745 3.5264 -1.5356 H 0 0 0 0 0 0 0 0 0 -0.4365 3.7271 -0.6623 H 0 0 0 0 0 0 0 0 0 -2.0865 1.4113 -3.0240 H 0 0 0 0 0 0 0 0 0 -1.2741 -0.0177 -2.3412 H 0 0 0 0 0 0 0 0 0 1.3411 5.5916 -4.1366 H 0 0 0 0 0 0 0 0 0 -0.1516 5.2461 -5.0426 H 0 0 0 0 0 0 0 0 0 -2.5911 0.3219 -0.2198 H 0 0 0 0 0 0 0 0 0 0.9632 5.4414 -1.2802 H 0 0 0 0 0 0 0 0 0 -1.0297 9.1772 -0.0748 H 0 0 0 0 0 0 0 0 0 -4.5486 1.8411 -0.3137 H 0 0 0 0 0 0 0 0 0 -3.0285 2.7443 -0.5181 H 0 0 0 0 0 0 0 0 0 -4.0479 2.3861 -1.9326 H 0 0 0 0 0 0 0 0 0 -3.3435 -1.2691 -1.9666 H 0 0 0 0 0 0 0 0 0 -4.7325 -0.5026 -1.1596 H 0 0 0 0 0 0 0 0 0 -4.2319 0.0423 -2.7784 H 0 0 0 0 0 0 0 0 0 -0.7220 9.0339 2.2468 H 0 0 0 0 0 0 0 0 0 0.9617 8.4367 2.0748 H 0 0 0 0 0 0 0 0 0 0.2971 10.8276 -0.9602 H 0 0 0 0 0 0 0 0 0 1.6400 9.6585 -1.0947 H 0 0 0 0 0 0 0 0 0 1.3354 10.7235 2.7468 H 0 0 0 0 0 0 0 0 0 -0.0763 11.3147 1.8126 H 0 0 0 0 0 0 0 0 0 1.7830 7.8171 -3.2724 H 0 0 0 0 0 0 0 0 0 -1.7879 6.9891 -5.4525 H 0 0 0 0 0 0 0 0 0 -0.6728 -0.9434 1.0150 H 0 0 0 0 0 0 0 0 0 0.5548 3.1118 1.5073 H 0 0 0 0 0 0 0 0 0 1.3771 10.2326 -3.5250 H 0 0 0 0 0 0 0 0 0 -2.1936 9.4045 -5.7054 H 0 0 0 0 0 0 0 0 0 -1.3654 -1.0263 3.3752 H 0 0 0 0 0 0 0 0 0 -0.1345 3.0399 3.8687 H 0 0 0 0 0 0 0 0 0 -0.6136 11.0263 -4.7375 H 0 0 0 0 0 0 0 0 0 3.0780 1.5833 -4.9673 H 0 0 0 0 0 0 0 0 0 0.9008 0.6748 -3.0929 H 0 0 0 0 0 0 0 0 0 -1.5679 0.1452 5.4806 H 0 0 0 0 0 0 0 0 0 -1.0879 1.7437 5.6735 H 0 0 0 0 0 0 0 0 0 1 6 2 0 2 0 0 1 7 2 0 2 0 0 1 12 1 0 2 0 0 1 23 1 0 2 0 0 2 3 1 0 2 0 0 2 8 1 0 2 0 0 2 9 1 0 2 0 0 2 11 2 0 2 0 0 15 3 1 0 2 0 0 22 4 1 0 2 0 0 4 27 1 0 2 0 0 5 28 1 0 2 0 0 5 29 1 0 2 0 0 8 72 1 0 2 0 0 9 73 1 0 2 0 0 10 27 2 0 2 0 0 12 17 1 0 2 0 0 12 18 1 0 2 0 0 16 13 1 0 2 0 0 13 27 1 0 2 0 0 13 49 1 0 2 0 0 14 39 1 0 2 0 0 14 74 1 0 2 0 0 14 75 1 0 2 0 0 15 16 1 0 2 0 0 15 17 1 0 2 0 0 15 40 1 0 2 0 0 16 19 1 0 2 0 0 16 41 1 0 2 0 0 17 42 1 0 2 0 0 17 43 1 0 2 0 0 18 20 1 0 2 0 0 18 44 1 0 2 0 0 18 45 1 0 2 0 0 19 21 1 0 2 0 0 19 46 1 0 2 0 0 19 47 1 0 2 0 0 20 24 1 0 2 0 0 20 25 1 0 2 0 0 20 48 1 0 2 0 0 21 30 2 0 2 0 0 21 31 1 0 2 0 0 22 26 1 0 2 0 0 22 28 1 0 2 0 0 22 50 1 0 2 0 0 23 32 2 0 2 0 0 23 33 1 0 2 0 0 24 51 1 0 2 0 0 24 52 1 0 2 0 0 24 53 1 0 2 0 0 25 54 1 0 2 0 0 25 55 1 0 2 0 0 25 56 1 0 2 0 0 26 29 1 0 2 0 0 26 57 1 0 2 0 0 26 58 1 0 2 0 0 28 59 1 0 2 0 0 28 60 1 0 2 0 0 29 61 1 0 2 0 0 29 62 1 0 2 0 0 30 34 1 0 2 0 0 30 63 1 0 2 0 0 31 35 2 0 2 0 0 31 64 1 0 2 0 0 32 36 1 0 2 0 0 32 65 1 0 2 0 0 33 37 2 0 2 0 0 33 66 1 0 2 0 0 34 38 2 0 2 0 0 34 67 1 0 2 0 0 35 38 1 0 2 0 0 35 68 1 0 2 0 0 36 39 2 0 2 0 0 36 69 1 0 2 0 0 37 39 1 0 2 0 0 37 70 1 0 2 0 0 38 71 1 0 2 0 0 M END > FOSAMPRENAVIR > 914 $$$$ edesign 58 61 0 0 0 0 0 0 0 0 0 1.6434 -6.2724 -0.8431 F 0 0 0 0 0 0 0 0 0 4.5130 -1.2586 5.6991 F 0 0 0 0 0 0 0 0 0 4.6240 -2.1885 3.6154 F 0 0 0 0 0 0 0 0 0 4.2322 -3.5106 5.4368 F 0 0 0 0 0 0 0 0 0 -1.0480 -4.3880 5.8729 F 0 0 0 0 0 0 0 0 0 -1.8471 -2.3356 6.4797 F 0 0 0 0 0 0 0 0 0 -0.0955 -3.2614 7.6172 F 0 0 0 0 0 0 0 0 0 -0.2258 1.1487 -0.0233 O 0 0 0 0 0 0 0 0 0 0.9326 -0.4624 1.2011 O 0 0 0 0 0 0 0 0 0 6.3738 2.3344 -2.1264 O 0 0 0 0 0 0 0 0 0 2.0317 -0.0379 -1.3584 N 0 0 0 0 0 0 0 0 0 4.5269 0.2968 -4.1080 N 0 0 0 0 0 0 0 0 0 4.4646 1.0840 -2.0935 N 0 0 0 0 0 0 0 0 0 5.6523 1.1171 -3.9235 N 0 0 0 0 0 0 0 0 0 0.7477 -0.7317 -1.1921 C 0 0 0 0 0 0 0 0 0 0.0651 -0.2444 0.0866 C 0 0 0 0 0 0 0 0 0 1.7292 1.3979 -1.4255 C 0 0 0 0 0 0 0 0 0 1.0220 1.8319 -0.1409 C 0 0 0 0 0 0 0 0 0 0.9878 -2.2165 -1.0986 C 0 0 0 0 0 0 0 0 0 2.5512 -0.4219 -2.6778 C 0 0 0 0 0 0 0 0 0 0.1608 -0.2193 2.3790 C 0 0 0 0 0 0 0 0 0 3.8364 0.3178 -2.9463 C 0 0 0 0 0 0 0 0 0 0.1285 -3.0962 -1.7302 C 0 0 0 0 0 0 0 0 0 2.0703 -2.6976 -0.3860 C 0 0 0 0 0 0 0 0 0 0.6786 -1.0769 3.5047 C 0 0 0 0 0 0 0 0 0 0.2747 1.2561 2.7679 C 0 0 0 0 0 0 0 0 0 0.3476 -4.4581 -1.6452 C 0 0 0 0 0 0 0 0 0 2.2917 -4.0590 -0.2999 C 0 0 0 0 0 0 0 0 0 -0.2073 -1.6808 4.3774 C 0 0 0 0 0 0 0 0 0 2.0392 -1.2644 3.6613 C 0 0 0 0 0 0 0 0 0 1.4285 -4.9413 -0.9273 C 0 0 0 0 0 0 0 0 0 0.2677 -2.4674 5.4101 C 0 0 0 0 0 0 0 0 0 2.5141 -2.0511 4.6940 C 0 0 0 0 0 0 0 0 0 1.6285 -2.6506 5.5698 C 0 0 0 0 0 0 0 0 0 5.5758 1.5861 -2.6600 C 0 0 0 0 0 0 0 0 0 3.9974 -2.2559 4.8644 C 0 0 0 0 0 0 0 0 0 -0.6980 -3.1249 6.3620 C 0 0 0 0 0 0 0 0 0 0.1074 -0.5208 -2.0486 H 0 0 0 0 0 0 0 0 0 -0.8621 -0.7978 0.2352 H 0 0 0 0 0 0 0 0 0 2.6566 1.9596 -1.5370 H 0 0 0 0 0 0 0 0 0 1.0815 1.5930 -2.2802 H 0 0 0 0 0 0 0 0 0 0.8454 2.9071 -0.1698 H 0 0 0 0 0 0 0 0 0 1.6494 1.5913 0.7174 H 0 0 0 0 0 0 0 0 0 2.7392 -1.4954 -2.6958 H 0 0 0 0 0 0 0 0 0 1.8190 -0.1683 -3.4444 H 0 0 0 0 0 0 0 0 0 -0.8836 -0.4646 2.1860 H 0 0 0 0 0 0 0 0 0 -0.7145 -2.7191 -2.2901 H 0 0 0 0 0 0 0 0 0 2.7434 -2.0093 0.1034 H 0 0 0 0 0 0 0 0 0 -0.0999 1.8764 1.9536 H 0 0 0 0 0 0 0 0 0 -0.3141 1.4415 3.6663 H 0 0 0 0 0 0 0 0 0 1.3190 1.5014 2.9608 H 0 0 0 0 0 0 0 0 0 -0.3242 -5.1452 -2.1381 H 0 0 0 0 0 0 0 0 0 3.1372 -4.4347 0.2572 H 0 0 0 0 0 0 0 0 0 4.2893 -0.1874 -4.9142 H 0 0 0 0 0 0 0 0 0 -1.2705 -1.5376 4.2526 H 0 0 0 0 0 0 0 0 0 2.7311 -0.7965 2.9767 H 0 0 0 0 0 0 0 0 0 6.3460 1.3081 -4.5740 H 0 0 0 0 0 0 0 0 0 1.9996 -3.2650 6.3768 H 0 0 0 0 0 0 0 0 0 1 31 1 0 2 0 0 2 36 1 0 2 0 0 3 36 1 0 2 0 0 4 36 1 0 2 0 0 5 37 1 0 2 0 0 6 37 1 0 2 0 0 7 37 1 0 2 0 0 8 16 1 0 2 0 0 8 18 1 0 2 0 0 16 9 1 0 2 0 0 21 9 1 0 2 0 0 10 35 2 0 2 0 0 11 15 1 0 2 0 0 11 17 1 0 2 0 0 11 20 1 0 2 0 0 12 14 1 0 2 0 0 12 22 1 0 2 0 0 12 54 1 0 2 0 0 13 22 2 0 2 0 0 13 35 1 0 2 0 0 14 35 1 0 2 0 0 14 57 1 0 2 0 0 15 16 1 0 2 0 0 15 19 1 0 2 0 0 15 38 1 0 2 0 0 16 39 1 0 2 0 0 17 18 1 0 2 0 0 17 40 1 0 2 0 0 17 41 1 0 2 0 0 18 42 1 0 2 0 0 18 43 1 0 2 0 0 19 23 2 0 2 0 0 19 24 1 0 2 0 0 20 22 1 0 2 0 0 20 44 1 0 2 0 0 20 45 1 0 2 0 0 21 25 1 0 2 0 0 21 26 1 0 2 0 0 21 46 1 0 2 0 0 23 27 1 0 2 0 0 23 47 1 0 2 0 0 24 28 2 0 2 0 0 24 48 1 0 2 0 0 25 29 2 0 2 0 0 25 30 1 0 2 0 0 26 49 1 0 2 0 0 26 50 1 0 2 0 0 26 51 1 0 2 0 0 27 31 2 0 2 0 0 27 52 1 0 2 0 0 28 31 1 0 2 0 0 28 53 1 0 2 0 0 29 32 1 0 2 0 0 29 55 1 0 2 0 0 30 33 2 0 2 0 0 30 56 1 0 2 0 0 32 34 2 0 2 0 0 32 37 1 0 2 0 0 33 34 1 0 2 0 0 33 36 1 0 2 0 0 34 58 1 0 2 0 0 M END > APREPITANT > 915 $$$$ edesign 46 48 0 0 0 0 0 0 0 0999 V2000 -0.0753 1.8068 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 2.6176 -2.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7027 -4.3919 0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0883 2.5404 -1.8833 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1641 0.3338 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3686 2.1943 -0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 2.1061 -1.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 -3.6991 0.4337 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3214 3.2556 -1.4161 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6206 1.6743 -2.9310 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7592 -3.8176 0.8478 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 3.3525 -1.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3715 1.3939 -0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6471 -0.0894 0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2322 -0.5924 -1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3281 -2.3704 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0191 2.9059 -1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 -1.4392 1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0108 3.7100 -1.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1509 -1.9434 -1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 1.7473 -0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8003 2.8154 -2.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6324 -5.8858 0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4832 3.0780 -2.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2422 1.9227 -3.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2631 2.6561 -4.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9597 2.2014 -4.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4981 2.3756 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9028 3.9779 -1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1193 0.4919 0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9596 0.6359 1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6052 -0.2594 -2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1070 -1.7693 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2599 4.6146 -2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 -2.6663 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4789 1.1197 -0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8150 3.1692 -2.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7997 -6.3789 -0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 -6.2005 1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3512 -6.1586 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1696 2.5547 -1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7450 2.8608 -3.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5546 4.1514 -2.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7758 1.5671 -3.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8514 2.8827 -5.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5136 2.0678 -5.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 28 1 0 0 0 0 2 9 1 0 0 0 0 2 10 2 0 0 0 0 2 24 1 0 0 0 0 3 8 1 0 0 0 0 3 11 2 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 22 2 0 0 0 0 5 14 1 0 0 0 0 5 15 2 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 25 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 12 19 2 0 0 0 0 12 29 1 0 0 0 0 13 21 1 0 0 0 0 13 30 1 0 0 0 0 14 18 2 0 0 0 0 14 31 1 0 0 0 0 15 20 1 0 0 0 0 15 32 1 0 0 0 0 16 20 2 0 0 0 0 16 18 1 0 0 0 0 17 21 2 0 0 0 0 17 19 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 26 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 27 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > BISACODYL > 916 $$$$ edesign 34 37 0 0 0 0 0 0 0 0 0 -0.0176 1.4498 0.0100 N 0 0 0 0 0 0 0 0 0 -2.1870 0.9046 0.0508 N 0 0 0 0 0 0 0 0 0 -1.6873 3.1965 0.0301 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0.6395 -0.6207 -1.2088 C 0 0 0 0 0 0 0 0 0 -1.4917 -0.3906 0.0424 C 0 0 0 0 0 0 0 0 0 1.1075 2.2643 0.0036 C 0 0 0 0 0 0 0 0 0 1.3608 0.0364 -2.1653 C 0 0 0 0 0 0 0 0 0 1.5479 1.5130 -2.3099 C 0 0 0 0 0 0 0 0 0 1.9736 2.2461 -1.0780 C 0 0 0 0 0 0 0 0 0 -1.3260 1.8698 0.0307 C 0 0 0 0 0 0 0 0 0 0.4579 -2.0034 -1.3150 C 0 0 0 0 0 0 0 0 0 1.9817 -0.7151 -3.1729 C 0 0 0 0 0 0 0 0 0 1.3863 3.0875 1.0890 C 0 0 0 0 0 0 0 0 0 3.1650 2.9389 -1.0307 C 0 0 0 0 0 0 0 0 0 1.0357 -2.7294 -2.3296 C 0 0 0 0 0 0 0 0 0 1.8231 -2.0768 -3.2602 C 0 0 0 0 0 0 0 0 0 2.5579 3.8182 1.1144 C 0 0 0 0 0 0 0 0 0 3.4572 3.7285 0.0679 C 0 0 0 0 0 0 0 0 0 0.4952 -0.3695 0.9028 H 0 0 0 0 0 0 0 0 0 -1.7177 -0.9526 0.9486 H 0 0 0 0 0 0 0 0 0 -1.7626 -0.9650 -0.8434 H 0 0 0 0 0 0 0 0 0 2.2958 1.6863 -3.0837 H 0 0 0 0 0 0 0 0 0 0.6067 1.9427 -2.6526 H 0 0 0 0 0 0 0 0 0 -0.1505 -2.5130 -0.5825 H 0 0 0 0 0 0 0 0 0 2.6012 -0.2102 -3.8994 H 0 0 0 0 0 0 0 0 0 0.6880 3.1557 1.9101 H 0 0 0 0 0 0 0 0 0 3.8672 2.8659 -1.8480 H 0 0 0 0 0 0 0 0 0 0.8767 -3.7954 -2.3988 H 0 0 0 0 0 0 0 0 0 2.3090 -2.6327 -4.0485 H 0 0 0 0 0 0 0 0 0 2.7723 4.4621 1.9545 H 0 0 0 0 0 0 0 0 0 4.3880 4.2748 0.1077 H 0 0 0 0 0 0 0 0 0 -1.0043 3.8852 0.0145 H 0 0 0 0 0 0 0 0 0 -2.6251 3.4438 0.0452 H 0 0 0 0 0 0 0 0 0 1 4 1 0 2 0 0 1 7 1 0 2 0 0 1 11 1 0 2 0 0 2 6 1 0 2 0 0 2 11 2 0 2 0 0 3 11 1 0 2 0 0 3 33 1 0 2 0 0 3 34 1 0 2 0 0 4 5 1 0 2 0 0 4 6 1 0 2 0 0 4 20 1 0 2 0 0 5 8 1 0 2 0 0 5 12 2 0 2 0 0 6 21 1 0 2 0 0 6 22 1 0 2 0 0 7 10 1 0 2 0 0 7 14 2 0 2 0 0 8 9 1 0 2 0 0 8 13 2 0 2 0 0 9 10 1 0 2 0 0 9 23 1 0 2 0 0 9 24 1 0 2 0 0 10 15 2 0 2 0 0 12 16 1 0 2 0 0 12 25 1 0 2 0 0 13 17 1 0 2 0 0 13 26 1 0 2 0 0 14 18 1 0 2 0 0 14 27 1 0 2 0 0 15 19 1 0 2 0 0 15 28 1 0 2 0 0 16 17 2 0 2 0 0 16 29 1 0 2 0 0 17 30 1 0 2 0 0 18 19 2 0 2 0 0 18 31 1 0 2 0 0 19 32 1 0 2 0 0 M END > EPINASTINE > 917 $$$$ edesign 216219 0 0 0 0 0 0 0 0999 1.8892 -1.9513 1.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0157 -2.7243 2.7792 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2344 -2.6213 1.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2827 -1.9876 2.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7396 -4.0609 2.2467 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5776 -3.7455 0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3470 -2.2973 2.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -0.7304 3.4706 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3351 -2.5260 2.7137 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6221 -5.0603 2.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9359 -4.0237 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8644 -4.5049 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3732 -3.1258 1.9899 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5255 0.0261 3.5662 C 0 0 1 0 0 0 0 0 0 0 0 0 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17 1 0 2 0 0 3 49 1 0 2 0 0 4 5 1 0 2 0 0 4 6 1 0 2 0 0 4 9 1 0 2 0 0 4 10 1 0 2 0 0 5 7 1 0 2 0 0 5 11 1 0 2 0 0 5 30 1 0 2 0 0 6 8 1 0 2 0 0 6 12 1 0 2 0 0 6 31 1 0 2 0 0 7 8 1 0 2 0 0 7 32 1 0 2 0 0 7 33 1 0 2 0 0 8 34 1 0 2 0 0 8 35 1 0 2 0 0 9 14 1 0 2 0 0 9 36 1 0 2 0 0 9 37 1 0 2 0 0 10 15 1 0 2 0 0 10 38 1 0 2 0 0 10 39 1 0 2 0 0 11 13 1 0 2 0 0 11 40 1 0 2 0 0 11 41 1 0 2 0 0 12 13 1 0 2 0 0 12 42 1 0 2 0 0 12 43 1 0 2 0 0 13 44 1 0 2 0 0 14 15 1 0 2 0 0 14 45 1 0 2 0 0 14 46 1 0 2 0 0 15 47 1 0 2 0 0 15 48 1 0 2 0 0 16 17 1 0 2 0 0 17 18 1 0 2 0 0 17 19 1 0 2 0 0 18 20 2 0 2 0 0 18 22 1 0 2 0 0 19 21 2 0 2 0 0 19 23 1 0 2 0 0 20 24 1 0 2 0 0 20 50 1 0 2 0 0 21 25 1 0 2 0 0 21 51 1 0 2 0 0 22 26 2 0 2 0 0 22 52 1 0 2 0 0 23 27 2 0 2 0 0 23 53 1 0 2 0 0 24 28 2 0 2 0 0 24 54 1 0 2 0 0 25 29 2 0 2 0 0 25 55 1 0 2 0 0 26 28 1 0 2 0 0 26 56 1 0 2 0 0 27 29 1 0 2 0 0 27 57 1 0 2 0 0 28 58 1 0 2 0 0 29 59 1 0 2 0 0 M END > TROSPIUM > 919 $$$$ edesign 53 54 0 0 0 0 0 0 0 0 0 1.3382 -2.2276 -2.1798 O 0 0 0 0 0 0 0 0 0 0.2678 1.7361 0.0425 O 0 0 0 0 0 0 0 0 0 -1.2466 -0.2019 0.0492 O 0 0 0 0 0 0 0 0 0 4.5829 -1.6854 -5.4307 O 0 0 0 0 0 0 0 0 0 2.0939 -0.3795 -1.2125 N 0 0 0 0 0 0 0 0 0 2.6181 -2.0485 -4.4619 N 0 0 0 0 0 0 0 0 0 2.1880 -4.1122 -6.3387 N 0 0 0 0 0 0 0 0 0 4.0683 -4.6674 -8.2146 N 0 0 0 0 0 0 0 0 0 2.1761 -0.3964 1.2317 C 0 0 0 0 0 0 0 0 0 1.3955 -0.7870 2.4883 C 0 0 0 0 0 0 0 0 0 1.3066 -0.6366 -0.0041 C 0 0 0 0 0 0 0 0 0 2.8490 -0.9758 -3.4913 C 0 0 0 0 0 0 0 0 0 2.0391 -1.2402 -2.2482 C 0 0 0 0 0 0 0 0 0 2.4262 0.3627 -4.1003 C 0 0 0 0 0 0 0 0 0 1.1413 -2.2957 2.4823 C 0 0 0 0 0 0 0 0 0 2.2067 -0.4114 3.7300 C 0 0 0 0 0 0 0 0 0 3.3180 0.6858 -5.2713 C 0 0 0 0 0 0 0 0 0 2.9723 0.2623 -6.5410 C 0 0 0 0 0 0 0 0 0 4.4789 1.4106 -5.0767 C 0 0 0 0 0 0 0 0 0 3.5506 -2.3255 -5.3947 C 0 0 0 0 0 0 0 0 0 3.7903 0.5587 -7.6151 C 0 0 0 0 0 0 0 0 0 5.2970 1.7070 -6.1508 C 0 0 0 0 0 0 0 0 0 4.9539 1.2789 -7.4197 C 0 0 0 0 0 0 0 0 0 3.3172 -3.4104 -6.3763 C 0 0 0 0 0 0 0 0 0 4.2808 -3.6990 -7.3419 C 0 0 0 0 0 0 0 0 0 1.9840 -5.0769 -7.2133 C 0 0 0 0 0 0 0 0 0 2.9447 -5.3615 -8.1727 C 0 0 0 0 0 0 0 0 0 0.0699 0.3300 0.0303 B 0 0 0 0 0 0 0 0 0 2.4475 0.6579 1.2857 H 0 0 0 0 0 0 0 0 0 3.0802 -1.0013 1.1630 H 0 0 0 0 0 0 0 0 0 0.4426 -0.2580 2.5031 H 0 0 0 0 0 0 0 0 0 0.9601 -1.6700 -0.0092 H 0 0 0 0 0 0 0 0 0 3.9077 -0.9398 -3.2345 H 0 0 0 0 0 0 0 0 0 2.6545 0.4102 -1.2673 H 0 0 0 0 0 0 0 0 0 1.3920 0.2975 -4.4383 H 0 0 0 0 0 0 0 0 0 2.5142 1.1476 -3.3491 H 0 0 0 0 0 0 0 0 0 2.0942 -2.8247 2.4675 H 0 0 0 0 0 0 0 0 0 0.5852 -2.5740 3.3776 H 0 0 0 0 0 0 0 0 0 0.5634 -2.5633 1.5978 H 0 0 0 0 0 0 0 0 0 3.1932 -0.8713 3.6723 H 0 0 0 0 0 0 0 0 0 2.3133 0.6722 3.7802 H 0 0 0 0 0 0 0 0 0 1.6914 -0.7675 4.6220 H 0 0 0 0 0 0 0 0 0 1.7941 -2.5595 -4.4332 H 0 0 0 0 0 0 0 0 0 2.0632 -0.3004 -6.6936 H 0 0 0 0 0 0 0 0 0 4.7466 1.7455 -4.0854 H 0 0 0 0 0 0 0 0 0 1.2233 1.8840 0.0260 H 0 0 0 0 0 0 0 0 0 -1.1592 -1.1649 0.0366 H 0 0 0 0 0 0 0 0 0 3.5206 0.2272 -8.6069 H 0 0 0 0 0 0 0 0 0 6.2038 2.2735 -5.9988 H 0 0 0 0 0 0 0 0 0 5.5932 1.5102 -8.2588 H 0 0 0 0 0 0 0 0 0 5.1994 -3.1320 -7.3760 H 0 0 0 0 0 0 0 0 0 1.0671 -5.6468 -7.1829 H 0 0 0 0 0 0 0 0 0 2.7736 -6.1526 -8.8879 H 0 0 0 0 0 0 0 0 0 1 13 2 0 2 0 0 2 28 1 0 2 0 0 2 46 1 0 2 0 0 3 28 1 0 2 0 0 3 47 1 0 2 0 0 4 20 2 0 2 0 0 11 5 1 0 2 0 0 5 13 1 0 2 0 0 5 34 1 0 2 0 0 12 6 1 0 2 0 0 6 20 1 0 2 0 0 6 43 1 0 2 0 0 7 24 2 0 2 0 0 7 26 1 0 2 0 0 8 25 2 0 2 0 0 8 27 1 0 2 0 0 9 10 1 0 2 0 0 9 11 1 0 2 0 0 9 29 1 0 2 0 0 9 30 1 0 2 0 0 10 15 1 0 2 0 0 10 16 1 0 2 0 0 10 31 1 0 2 0 0 11 28 1 0 2 0 0 11 32 1 0 2 0 0 12 13 1 0 2 0 0 12 14 1 0 2 0 0 12 33 1 0 2 0 0 14 17 1 0 2 0 0 14 35 1 0 2 0 0 14 36 1 0 2 0 0 15 37 1 0 2 0 0 15 38 1 0 2 0 0 15 39 1 0 2 0 0 16 40 1 0 2 0 0 16 41 1 0 2 0 0 16 42 1 0 2 0 0 17 18 2 0 2 0 0 17 19 1 0 2 0 0 18 21 1 0 2 0 0 18 44 1 0 2 0 0 19 22 2 0 2 0 0 19 45 1 0 2 0 0 20 24 1 0 2 0 0 21 23 2 0 2 0 0 21 48 1 0 2 0 0 22 23 1 0 2 0 0 22 49 1 0 2 0 0 23 50 1 0 2 0 0 24 25 1 0 2 0 0 25 51 1 0 2 0 0 26 27 2 0 2 0 0 26 52 1 0 2 0 0 27 53 1 0 2 0 0 M END > BORTEZOMIB > 920 $$$$ edesign 29 29 0 0 0 0 0 0 0 0 0 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 1.2088 2.1353 0.0020 O 0 0 0 0 0 0 0 0 0 -2.1307 -0.5956 -3.1970 O 0 5 0 0 0 0 0 0 0 -3.5825 -0.4854 -4.7237 O 0 0 0 0 0 0 0 0 0 -1.2298 2.1007 -3.7979 N 0 0 0 0 0 0 0 0 0 -2.0573 3.3599 -5.3427 N 0 0 0 0 0 0 0 0 0 -2.6741 0.0252 -4.0930 N 0 3 0 0 0 0 0 0 0 -1.0522 2.0006 -1.3608 C 0 0 0 0 0 0 0 0 0 -0.3939 1.6292 -2.6910 C 0 0 0 0 0 0 0 0 0 -1.0258 1.9857 1.4061 C 0 0 0 0 0 0 0 0 0 -1.1530 3.3053 -4.4034 C 0 0 0 0 0 0 0 0 0 -2.2306 1.4002 -4.4155 C 0 0 0 0 0 0 0 0 0 -0.3423 1.6002 2.7195 C 0 0 0 0 0 0 0 0 0 -2.7345 2.2025 -5.3726 C 0 0 0 0 0 0 0 0 0 -0.1839 4.4047 -4.0522 C 0 0 0 0 0 0 0 0 0 -2.0349 1.5330 -1.2987 H 0 0 0 0 0 0 0 0 0 -1.1604 3.0834 -1.2987 H 0 0 0 0 0 0 0 0 0 -0.2857 0.5464 -2.7531 H 0 0 0 0 0 0 0 0 0 0.5888 2.0967 -2.7531 H 0 0 0 0 0 0 0 0 0 -1.1351 3.0691 1.3578 H 0 0 0 0 0 0 0 0 0 -2.0095 1.5188 1.3578 H 0 0 0 0 0 0 0 0 0 -0.2330 0.5167 2.7679 H 0 0 0 0 0 0 0 0 0 0.6415 2.0671 2.7679 H 0 0 0 0 0 0 0 0 0 -0.9483 1.9420 3.5585 H 0 0 0 0 0 0 0 0 0 -3.5424 1.9572 -6.0459 H 0 0 0 0 0 0 0 0 0 0.7263 4.2884 -4.6405 H 0 0 0 0 0 0 0 0 0 -0.6368 5.3718 -4.2708 H 0 0 0 0 0 0 0 0 0 0.0596 4.3491 -2.9912 H 0 0 0 0 0 0 0 0 0 1 2 2 0 2 0 0 1 3 2 0 2 0 0 1 9 1 0 2 0 0 1 11 1 0 2 0 0 4 8 1 0 2 0 0 5 8 2 0 2 0 0 6 10 1 0 2 0 0 6 12 1 0 2 0 0 6 13 1 0 2 0 0 7 12 2 0 2 0 0 7 15 1 0 2 0 0 8 13 1 0 2 0 0 9 10 1 0 2 0 0 9 17 1 0 2 0 0 9 18 1 0 2 0 0 10 19 1 0 2 0 0 10 20 1 0 2 0 0 11 14 1 0 2 0 0 11 21 1 0 2 0 0 11 22 1 0 2 0 0 12 16 1 0 2 0 0 13 15 2 0 2 0 0 14 23 1 0 2 0 0 14 24 1 0 2 0 0 14 25 1 0 2 0 0 15 26 1 0 2 0 0 16 27 1 0 2 0 0 16 28 1 0 2 0 0 16 29 1 0 2 0 0 M END > TINIDAZOLE > 921 $$$$ edesign 155161 0 0 0 0 0 0 0 0999 0.6225 0.9200 0.8211 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8458 1.6778 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7881 2.5045 -0.4996 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0215 1.4141 1.0312 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2425 2.0993 0.5588 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5511 1.6850 -0.8787 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6130 0.1588 -0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5244 2.1713 -1.7455 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0646 3.5895 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9892 4.0560 0.9806 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0887 4.4353 0.4099 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9660 5.8950 0.3663 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3702 6.4960 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8916 -0.9963 2.2344 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4795 4.0662 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3956 -14.8877 -2.7309 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3481 5.3131 0.3809 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9729 5.2640 1.6645 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7277 -0.4858 0.4130 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3854 -1.3665 1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4912 -2.7813 0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 -3.6947 1.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9047 -3.2083 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2712 -5.0129 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 -4.5269 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -5.4373 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7962 -6.8567 -0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2153 -7.2816 -1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4820 -7.7673 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3141 -8.6008 -1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5805 -9.0864 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9948 -9.5122 -1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 -10.9324 -1.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7811 -11.8447 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 -11.3597 -2.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8778 -13.1649 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6163 -12.6812 -3.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2987 -13.5862 -2.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7824 -16.4575 -4.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7106 -15.0078 -3.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0490 -16.5861 -5.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1208 -18.0359 -6.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3873 -18.1644 -7.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3238 -0.7811 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0 16 18 1 0 2 0 0 17 27 1 0 2 0 0 18 19 2 0 2 0 0 M END > CLOFARABINE > 925 $$$$ edesign 48 50 0 0 0 0 0 0 0 0 0 4.3993 8.3978 2.9122 F 0 0 0 0 0 0 0 0 0 2.3927 7.4748 3.4961 F 0 0 0 0 0 0 0 0 0 2.4514 9.4581 2.3639 F 0 0 0 0 0 0 0 0 0 -0.0178 1.4648 0.0101 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.3833 1.9060 -0.0009 C 0 0 0 0 0 0 0 0 0 -1.2729 -0.5271 0.6119 C 0 0 0 0 0 0 0 0 0 1.4365 3.4351 0.0068 C 0 0 0 0 0 0 0 0 0 2.8958 3.8946 -0.0047 C 0 0 0 0 0 0 0 0 0 -1.3039 -1.8046 1.1971 C 0 0 0 0 0 0 0 0 0 0.1210 -0.5046 -1.4389 C 0 0 0 0 0 0 0 0 0 -2.5125 -2.2791 1.7656 C 0 0 0 0 0 0 0 0 0 2.9483 5.4007 0.0029 C 0 0 0 0 0 0 0 0 0 -2.3988 0.2373 0.6038 C 0 0 0 0 0 0 0 0 0 -0.1607 -2.6207 1.2292 C 0 0 0 0 0 0 0 0 0 -3.6564 -1.4631 1.7331 C 0 0 0 0 0 0 0 0 0 -3.5871 -0.2291 1.1633 C 0 0 0 0 0 0 0 0 0 2.9837 6.0849 1.2033 C 0 0 0 0 0 0 0 0 0 -2.5440 -3.5563 2.3503 C 0 0 0 0 0 0 0 0 0 2.9666 6.0978 -1.1909 C 0 0 0 0 0 0 0 0 0 3.0318 7.4666 1.2102 C 0 0 0 0 0 0 0 0 0 -0.2285 -3.8527 1.8043 C 0 0 0 0 0 0 0 0 0 -1.4166 -4.3191 2.3631 C 0 0 0 0 0 0 0 0 0 3.0147 7.4791 -1.1840 C 0 0 0 0 0 0 0 0 0 3.0448 8.1637 0.0168 C 0 0 0 0 0 0 0 0 0 3.0695 8.2127 2.5191 C 0 0 0 0 0 0 0 0 0 0.8543 -0.3591 0.5815 H 0 0 0 0 0 0 0 0 0 1.8926 1.5203 0.8822 H 0 0 0 0 0 0 0 0 0 1.8756 1.5298 -0.8977 H 0 0 0 0 0 0 0 0 0 0.9272 3.8208 -0.8763 H 0 0 0 0 0 0 0 0 0 0.9442 3.8113 0.9035 H 0 0 0 0 0 0 0 0 0 -0.4199 1.7541 -0.8690 H 0 0 0 0 0 0 0 0 0 3.4052 3.5089 0.8784 H 0 0 0 0 0 0 0 0 0 3.3882 3.5185 -0.9014 H 0 0 0 0 0 0 0 0 0 1.0432 -0.1263 -1.8800 H 0 0 0 0 0 0 0 0 0 0.1358 -1.5945 -1.4449 H 0 0 0 0 0 0 0 0 0 -0.7313 -0.1496 -2.0183 H 0 0 0 0 0 0 0 0 0 -2.3710 1.2203 0.1574 H 0 0 0 0 0 0 0 0 0 0.7671 -2.2725 0.7997 H 0 0 0 0 0 0 0 0 0 -4.5842 -1.8115 2.1623 H 0 0 0 0 0 0 0 0 0 -4.4662 0.3979 1.1440 H 0 0 0 0 0 0 0 0 0 2.9736 5.5402 2.1358 H 0 0 0 0 0 0 0 0 0 -3.4577 -3.9308 2.7877 H 0 0 0 0 0 0 0 0 0 2.9437 5.5630 -2.1289 H 0 0 0 0 0 0 0 0 0 0.6517 -4.4781 1.8273 H 0 0 0 0 0 0 0 0 0 -1.4433 -5.3003 2.8135 H 0 0 0 0 0 0 0 0 0 3.0294 8.0236 -2.1165 H 0 0 0 0 0 0 0 0 0 3.0820 9.2430 0.0223 H 0 0 0 0 0 0 0 0 0 1 26 1 0 2 0 0 2 26 1 0 2 0 0 3 26 1 0 2 0 0 5 4 1 0 2 0 0 4 6 1 0 2 0 0 4 32 1 0 2 0 0 5 7 1 0 2 0 0 5 11 1 0 2 0 0 5 27 1 0 2 0 0 6 8 1 0 2 0 0 6 28 1 0 2 0 0 6 29 1 0 2 0 0 7 10 1 0 2 0 0 7 14 2 0 2 0 0 8 9 1 0 2 0 0 8 30 1 0 2 0 0 8 31 1 0 2 0 0 9 13 1 0 2 0 0 9 33 1 0 2 0 0 9 34 1 0 2 0 0 10 12 1 0 2 0 0 10 15 2 0 2 0 0 11 35 1 0 2 0 0 11 36 1 0 2 0 0 11 37 1 0 2 0 0 12 16 1 0 2 0 0 12 19 2 0 2 0 0 13 18 2 0 2 0 0 13 20 1 0 2 0 0 14 17 1 0 2 0 0 14 38 1 0 2 0 0 15 22 1 0 2 0 0 15 39 1 0 2 0 0 16 17 2 0 2 0 0 16 40 1 0 2 0 0 17 41 1 0 2 0 0 18 21 1 0 2 0 0 18 42 1 0 2 0 0 19 23 1 0 2 0 0 19 43 1 0 2 0 0 20 24 2 0 2 0 0 20 44 1 0 2 0 0 21 25 2 0 2 0 0 21 26 1 0 2 0 0 22 23 2 0 2 0 0 22 45 1 0 2 0 0 23 46 1 0 2 0 0 24 25 1 0 2 0 0 24 47 1 0 2 0 0 25 48 1 0 2 0 0 M END > CINACALCET > 926 $$$$ edesign 64 69 0 0 0 0 0 0 0 0999 V2000 -1.6101 1.5947 -1.6072 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1176 8.1210 -0.8364 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5340 1.8114 -2.1454 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2113 -0.0867 0.7844 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7510 2.0003 1.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0334 7.7872 -0.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9633 -0.1548 -1.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6388 0.3642 -2.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2278 0.4747 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5573 1.7889 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5968 2.6842 -2.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6361 2.7285 -1.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5434 0.8827 1.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6380 2.3175 -1.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6511 3.5027 -3.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6839 3.6199 -1.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7414 3.7484 -1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7101 4.3796 -3.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7159 4.4449 -2.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6556 0.7021 3.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8964 4.4654 -1.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3131 4.3885 -0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9358 6.4358 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9898 5.8002 -1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2132 5.7235 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0154 9.9712 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1251 10.6129 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0633 8.5697 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4132 9.8858 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2225 10.6665 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0363 11.9348 0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2917 11.9747 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1657 12.6089 0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5487 10.3933 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 8.6944 1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7454 9.7117 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6981 8.0217 1.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8199 8.5271 0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9085 -1.2374 -1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 0.0947 -2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1917 -0.1381 -1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 0.1557 -3.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 -1.0100 0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8697 3.4581 -4.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4706 3.6710 -0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7518 5.0183 -4.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5298 5.1432 -2.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6753 0.4138 3.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4070 1.6387 3.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9657 -0.0769 3.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7145 3.9729 -2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2051 3.8362 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8820 6.3548 -1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0275 6.2186 0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8908 8.1647 -0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1025 10.1809 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9078 12.4335 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2277 12.5104 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2303 13.6346 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 11.3177 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6208 8.2990 1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6254 10.1036 -0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 7.0988 1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7586 7.9970 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 28 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 43 1 0 0 0 0 5 10 1 0 0 0 0 5 13 2 0 0 0 0 6 23 1 0 0 0 0 6 28 1 0 0 0 0 6 55 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 45 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 22 25 2 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 27 29 1 0 0 0 0 27 31 2 0 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 36 1 0 0 0 0 34 60 1 0 0 0 0 35 37 2 0 0 0 0 35 61 1 0 0 0 0 36 38 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 M END > CONIVAPTAN > 927 $$$$ edesign 12 11 0 0 0 0 0 0 0 0999 -0.0187 1.5258 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6932 -0.4774 1.1597 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4117 -0.5257 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2214 -0.2914 -1.0319 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8164 -1.1548 0.9616 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 1.9031 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 1.8868 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 1.8773 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 -0.1218 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1286 -0.6261 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 12 1 0 0 0 0 M END > LACTIC ACID > 928 $$$$ edesign 54 57 0 0 0 0 0 0 0 0 0 4.9872 3.6560 -0.1039 F 0 0 0 0 0 0 0 0 0 -8.9171 4.3634 -7.4827 F 0 0 0 0 0 0 0 0 0 -0.0172 1.4154 0.0098 O 0 0 0 0 0 0 0 0 0 -6.4416 1.7383 -3.3527 O 0 0 0 0 0 0 0 0 0 -2.0584 -0.1738 1.2535 O 0 0 0 0 0 0 0 0 0 -5.7526 -1.7375 -2.4522 O 0 0 0 0 0 0 0 0 0 -3.5933 -0.4412 -1.1277 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -6.4577 0.3258 -3.4942 C 0 0 0 0 0 0 0 0 0 -1.4325 -0.5357 0.0209 C 0 0 0 0 0 0 0 0 0 -5.7354 -0.3159 -2.3080 C 0 0 0 0 0 0 0 0 0 0.7501 -0.5003 1.2468 C 0 0 0 0 0 0 0 0 0 -7.9143 -0.1559 -3.5302 C 0 0 0 0 0 0 0 0 0 -2.2159 0.0692 -1.1458 C 0 0 0 0 0 0 0 0 0 -4.2868 0.1749 -2.2667 C 0 0 0 0 0 0 0 0 0 2.2333 -0.1687 1.0447 C 0 0 0 0 0 0 0 0 0 -8.5071 0.2970 -4.8697 C 0 0 0 0 0 0 0 0 0 2.3447 1.2265 0.4771 C 0 0 0 0 0 0 0 0 0 -8.0668 1.7164 -5.1390 C 0 0 0 0 0 0 0 0 0 1.2434 1.9103 0.0004 C 0 0 0 0 0 0 0 0 0 -7.0823 2.3296 -4.3889 C 0 0 0 0 0 0 0 0 0 3.5990 1.8155 0.4427 C 0 0 0 0 0 0 0 0 0 -8.6819 2.4020 -6.1749 C 0 0 0 0 0 0 0 0 0 1.4154 3.1928 -0.5251 C 0 0 0 0 0 0 0 0 0 -6.7104 3.6399 -4.6976 C 0 0 0 0 0 0 0 0 0 3.7621 3.0871 -0.0741 C 0 0 0 0 0 0 0 0 0 -8.3130 3.7004 -6.4724 C 0 0 0 0 0 0 0 0 0 2.6635 3.7747 -0.5618 C 0 0 0 0 0 0 0 0 0 -7.3204 4.3180 -5.7300 C 0 0 0 0 0 0 0 0 0 0.5101 -0.3570 -0.8954 H 0 0 0 0 0 0 0 0 0 -5.9566 0.0464 -4.4210 H 0 0 0 0 0 0 0 0 0 -1.4189 -1.6214 -0.0746 H 0 0 0 0 0 0 0 0 0 -6.2395 -0.0385 -1.3823 H 0 0 0 0 0 0 0 0 0 0.3732 0.0087 2.1339 H 0 0 0 0 0 0 0 0 0 0.6213 -1.5774 1.3526 H 0 0 0 0 0 0 0 0 0 -7.9479 -1.2430 -3.4578 H 0 0 0 0 0 0 0 0 0 -8.4732 0.2895 -2.7072 H 0 0 0 0 0 0 0 0 0 -1.7385 -0.2069 -2.0860 H 0 0 0 0 0 0 0 0 0 -2.2295 1.1549 -1.0503 H 0 0 0 0 0 0 0 0 0 -4.2737 1.2593 -2.1567 H 0 0 0 0 0 0 0 0 0 -3.7826 -0.1025 -3.1924 H 0 0 0 0 0 0 0 0 0 2.7523 -0.2165 2.0020 H 0 0 0 0 0 0 0 0 0 2.6762 -0.8825 0.3501 H 0 0 0 0 0 0 0 0 0 -8.1489 -0.3543 -5.6670 H 0 0 0 0 0 0 0 0 0 -9.5952 0.2547 -4.8210 H 0 0 0 0 0 0 0 0 0 -3.5387 -1.4299 -1.3218 H 0 0 0 0 0 0 0 0 0 -2.0497 0.7922 1.2983 H 0 0 0 0 0 0 0 0 0 -5.2979 -1.9399 -3.2812 H 0 0 0 0 0 0 0 0 0 4.4548 1.2773 0.8226 H 0 0 0 0 0 0 0 0 0 -9.4551 1.9183 -6.7533 H 0 0 0 0 0 0 0 0 0 0.5618 3.7334 -0.9066 H 0 0 0 0 0 0 0 0 0 -5.9374 4.1264 -4.1212 H 0 0 0 0 0 0 0 0 0 2.7851 4.7668 -0.9710 H 0 0 0 0 0 0 0 0 0 -7.0250 5.3310 -5.9599 H 0 0 0 0 0 0 0 0 0 1 26 1 0 2 0 0 2 27 1 0 2 0 0 3 8 1 0 2 0 0 3 20 1 0 2 0 0 4 9 1 0 2 0 0 4 21 1 0 2 0 0 10 5 1 0 2 0 0 5 47 1 0 2 0 0 11 6 1 0 2 0 0 6 48 1 0 2 0 0 7 14 1 0 2 0 0 7 15 1 0 2 0 0 7 46 1 0 2 0 0 8 10 1 0 2 0 0 8 12 1 0 2 0 0 8 30 1 0 2 0 0 9 11 1 0 2 0 0 9 13 1 0 2 0 0 9 31 1 0 2 0 0 10 14 1 0 2 0 0 10 32 1 0 2 0 0 11 15 1 0 2 0 0 11 33 1 0 2 0 0 12 16 1 0 2 0 0 12 34 1 0 2 0 0 12 35 1 0 2 0 0 13 17 1 0 2 0 0 13 36 1 0 2 0 0 13 37 1 0 2 0 0 14 38 1 0 2 0 0 14 39 1 0 2 0 0 15 40 1 0 2 0 0 15 41 1 0 2 0 0 16 18 1 0 2 0 0 16 42 1 0 2 0 0 16 43 1 0 2 0 0 17 19 1 0 2 0 0 17 44 1 0 2 0 0 17 45 1 0 2 0 0 18 20 2 0 2 0 0 18 22 1 0 2 0 0 19 21 2 0 2 0 0 19 23 1 0 2 0 0 20 24 1 0 2 0 0 21 25 1 0 2 0 0 22 26 2 0 2 0 0 22 49 1 0 2 0 0 23 27 2 0 2 0 0 23 50 1 0 2 0 0 24 28 2 0 2 0 0 24 51 1 0 2 0 0 25 29 2 0 2 0 0 25 52 1 0 2 0 0 26 28 1 0 2 0 0 27 29 1 0 2 0 0 28 53 1 0 2 0 0 29 54 1 0 2 0 0 M END > NEBIVOLOL > 929 $$$$ edesign 52 54 0 0 0 0 0 0 0 0999 V2000 0.4226 1.7374 0.4122 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 0.6256 0.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6268 3.9851 1.7378 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6430 1.4459 -0.5624 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 -2.1463 -0.0442 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1537 -3.7046 0.0454 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 -3.9564 -0.0966 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2483 -1.7897 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0442 -2.3700 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2822 0.3879 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9996 -0.1790 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 -0.4004 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -2.6510 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1675 -1.5431 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 2.0115 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7296 -2.9995 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2343 -0.2274 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9173 -4.4536 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0526 3.5211 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5011 0.6206 0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5892 -4.0640 -1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9463 -2.7776 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6698 -4.9116 -1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0178 -3.6180 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -4.6834 -0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8647 5.3939 1.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8374 2.2094 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5325 -6.0132 -2.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4198 -6.9163 -3.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3749 0.0462 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1586 -1.9717 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8019 -1.1996 0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3245 1.5136 1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2295 1.6430 -0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2679 -0.7898 -0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1726 -0.9198 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 -5.5241 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 4.0265 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 3.7373 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4278 1.2492 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3686 -0.0334 0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6457 -4.2360 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0551 -1.9457 1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9610 -3.4406 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7255 -5.3381 -0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2945 5.8754 0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5537 5.7948 2.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9274 5.5861 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6878 1.5351 -0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7470 2.8177 0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9884 2.8577 -1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3191 -7.7240 -3.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 20 1 0 0 0 0 4 27 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 32 1 0 0 0 0 6 9 1 0 0 0 0 6 18 2 0 0 0 0 7 13 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 3 0 0 0 0 29 52 1 0 0 0 0 M END > ERLOTINIB > 930 $$$$ edesign 63 65 0 0 0 0 0 0 0 0 0 -2.8549 0.8387 -2.0068 O 0 0 0 0 0 0 0 0 0 2.6489 -3.3894 7.0280 O 0 0 0 0 0 0 0 0 0 7.1052 -4.0804 9.4773 O 0 0 0 0 0 0 0 0 0 7.3422 -3.8684 7.2905 O 0 0 0 0 0 0 0 0 0 1.4798 -2.4832 3.2251 N 0 0 0 0 0 0 0 0 0 4.8251 -3.5557 6.6302 N 0 0 0 0 0 0 0 0 0 0.1785 -0.4514 1.5927 C 0 0 0 0 0 0 0 0 0 -0.3324 -1.8927 1.6831 C 0 0 0 0 0 0 0 0 0 1.6813 -0.4373 1.8894 C 0 0 0 0 0 0 0 0 0 0.0229 -2.4673 3.0558 C 0 0 0 0 0 0 0 0 0 1.9315 -1.0879 3.2513 C 0 0 0 0 0 0 0 0 0 -0.0671 0.0851 0.2060 C 0 0 0 0 0 0 0 0 0 -0.5540 0.4170 2.6175 C 0 0 0 0 0 0 0 0 0 0.3247 -2.7374 0.5897 C 0 0 0 0 0 0 0 0 0 1.7436 -3.0374 4.5597 C 0 0 0 0 0 0 0 0 0 3.2521 -3.2032 4.7540 C 0 0 0 0 0 0 0 0 0 -1.3591 0.2155 -0.2646 C 0 0 0 0 0 0 0 0 0 1.0011 0.4513 -0.5923 C 0 0 0 0 0 0 0 0 0 3.7351 -4.4281 3.9748 C 0 0 0 0 0 0 0 0 0 3.5525 -3.3893 6.2190 C 0 0 0 0 0 0 0 0 0 -1.5846 0.7098 -1.5413 C 0 0 0 0 0 0 0 0 0 0.7790 0.9445 -1.8645 C 0 0 0 0 0 0 0 0 0 -0.5113 1.0719 -2.3419 C 0 0 0 0 0 0 0 0 0 3.5966 -4.1698 2.4965 C 0 0 0 0 0 0 0 0 0 4.5037 -3.3513 1.8499 C 0 0 0 0 0 0 0 0 0 2.5656 -4.7558 1.7862 C 0 0 0 0 0 0 0 0 0 5.1171 -3.7367 8.0543 C 0 0 0 0 0 0 0 0 0 4.3765 -3.1143 0.4940 C 0 0 0 0 0 0 0 0 0 2.4385 -4.5189 0.4302 C 0 0 0 0 0 0 0 0 0 3.3425 -3.6962 -0.2154 C 0 0 0 0 0 0 0 0 0 6.6030 -3.9000 8.2457 C 0 0 0 0 0 0 0 0 0 -1.4145 -1.9043 1.5524 H 0 0 0 0 0 0 0 0 0 2.2103 -0.9952 1.1166 H 0 0 0 0 0 0 0 0 0 2.0396 0.5920 1.9063 H 0 0 0 0 0 0 0 0 0 -0.3622 -3.4840 3.1337 H 0 0 0 0 0 0 0 0 0 -0.4258 -1.8501 3.8342 H 0 0 0 0 0 0 0 0 0 1.3822 -0.5435 4.0194 H 0 0 0 0 0 0 0 0 0 2.9972 -1.0562 3.4779 H 0 0 0 0 0 0 0 0 0 -0.3704 0.0294 3.6196 H 0 0 0 0 0 0 0 0 0 -0.1894 1.4421 2.5520 H 0 0 0 0 0 0 0 0 0 -1.6241 0.3981 2.4110 H 0 0 0 0 0 0 0 0 0 1.4086 -2.6509 0.6659 H 0 0 0 0 0 0 0 0 0 0.0339 -3.7807 0.7125 H 0 0 0 0 0 0 0 0 0 -0.0003 -2.3824 -0.3883 H 0 0 0 0 0 0 0 0 0 1.3518 -2.3599 5.3184 H 0 0 0 0 0 0 0 0 0 1.2564 -4.0080 4.6529 H 0 0 0 0 0 0 0 0 0 3.7655 -2.3141 4.3880 H 0 0 0 0 0 0 0 0 0 -2.1931 -0.0675 0.3605 H 0 0 0 0 0 0 0 0 0 2.0104 0.3524 -0.2210 H 0 0 0 0 0 0 0 0 0 4.7810 -4.6213 4.2133 H 0 0 0 0 0 0 0 0 0 3.1336 -5.2944 4.2502 H 0 0 0 0 0 0 0 0 0 1.6149 1.2298 -2.4860 H 0 0 0 0 0 0 0 0 0 -0.6842 1.4570 -3.3360 H 0 0 0 0 0 0 0 0 0 5.5478 -3.5557 5.9831 H 0 0 0 0 0 0 0 0 0 5.3115 -2.8967 2.4041 H 0 0 0 0 0 0 0 0 0 1.8597 -5.3991 2.2904 H 0 0 0 0 0 0 0 0 0 -3.1533 1.7255 -1.7628 H 0 0 0 0 0 0 0 0 0 4.7730 -2.8640 8.6095 H 0 0 0 0 0 0 0 0 0 4.6037 -4.6258 8.4204 H 0 0 0 0 0 0 0 0 0 5.0848 -2.4743 -0.0111 H 0 0 0 0 0 0 0 0 0 1.6333 -4.9770 -0.1249 H 0 0 0 0 0 0 0 0 0 3.2430 -3.5107 -1.2747 H 0 0 0 0 0 0 0 0 0 8.0586 -4.1852 9.6002 H 0 0 0 0 0 0 0 0 0 1 21 1 0 2 0 0 1 57 1 0 2 0 0 2 20 2 0 2 0 0 3 31 1 0 2 0 0 3 63 1 0 2 0 0 4 31 2 0 2 0 0 5 10 1 0 2 0 0 5 11 1 0 2 0 0 5 15 1 0 2 0 0 6 20 1 0 2 0 0 6 27 1 0 2 0 0 6 54 1 0 2 0 0 7 8 1 0 2 0 0 7 9 1 0 2 0 0 7 12 1 0 2 0 0 7 13 1 0 2 0 0 8 10 1 0 2 0 0 8 14 1 0 2 0 0 8 32 1 0 2 0 0 9 11 1 0 2 0 0 9 33 1 0 2 0 0 9 34 1 0 2 0 0 10 35 1 0 2 0 0 10 36 1 0 2 0 0 11 37 1 0 2 0 0 11 38 1 0 2 0 0 12 17 2 0 2 0 0 12 18 1 0 2 0 0 13 39 1 0 2 0 0 13 40 1 0 2 0 0 13 41 1 0 2 0 0 14 42 1 0 2 0 0 14 43 1 0 2 0 0 14 44 1 0 2 0 0 15 16 1 0 2 0 0 15 45 1 0 2 0 0 15 46 1 0 2 0 0 16 19 1 0 2 0 0 16 20 1 0 2 0 0 16 47 1 0 2 0 0 17 21 1 0 2 0 0 17 48 1 0 2 0 0 18 22 2 0 2 0 0 18 49 1 0 2 0 0 19 24 1 0 2 0 0 19 50 1 0 2 0 0 19 51 1 0 2 0 0 21 23 2 0 2 0 0 22 23 1 0 2 0 0 22 52 1 0 2 0 0 23 53 1 0 2 0 0 24 25 2 0 2 0 0 24 26 1 0 2 0 0 25 28 1 0 2 0 0 25 55 1 0 2 0 0 26 29 2 0 2 0 0 26 56 1 0 2 0 0 27 31 1 0 2 0 0 27 58 1 0 2 0 0 27 59 1 0 2 0 0 28 30 2 0 2 0 0 28 60 1 0 2 0 0 29 30 1 0 2 0 0 29 61 1 0 2 0 0 30 62 1 0 2 0 0 M END > ALVIMOPAN > 931 $$$$ edesign 73 75 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -2.4385 -1.2934 3.9742 O 0 0 0 0 0 0 0 0 0 -8.3787 -3.1828 -6.1428 O 0 0 0 0 0 0 0 0 0 -6.5208 -2.3071 -6.9581 O 0 0 0 0 0 0 0 0 0 -10.9318 -3.7566 -6.1350 O 0 0 0 0 0 0 0 0 0 -1.3822 -1.8791 -0.7718 C 0 0 0 0 0 0 0 0 0 -0.0864 -1.8569 -1.6073 C 0 0 0 0 0 0 0 0 0 -1.4342 -0.5593 0.0127 C 0 0 0 0 0 0 0 0 0 0.6176 -0.5242 -1.3102 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -2.5462 -1.9253 -1.7745 C 0 0 0 0 0 0 0 0 0 -0.5183 -1.8906 -3.0819 C 0 0 0 0 0 0 0 0 0 -1.9500 -2.3891 -3.0888 C 0 0 0 0 0 0 0 0 0 -1.8818 -0.8143 1.4290 C 0 0 0 0 0 0 0 0 0 -2.5460 -3.0764 -4.0315 C 0 0 0 0 0 0 0 0 0 -2.9703 -0.2453 1.8844 C 0 0 0 0 0 0 0 0 0 -3.9854 -3.4909 -3.8663 C 0 0 0 0 0 0 0 0 0 -3.4180 -0.5004 3.3006 C 0 0 0 0 0 0 0 0 0 -4.7994 -2.9953 -5.0632 C 0 0 0 0 0 0 0 0 0 -3.5842 0.8337 4.0309 C 0 0 0 0 0 0 0 0 0 -6.2608 -3.4161 -4.8955 C 0 0 0 0 0 0 0 0 0 -4.0387 0.5748 5.4688 C 0 0 0 0 0 0 0 0 0 -4.6330 1.6828 3.3097 C 0 0 0 0 0 0 0 0 0 -7.0626 -2.9279 -6.0744 C 0 0 0 0 0 0 0 0 0 -4.0831 1.8480 6.2061 C 0 0 0 0 0 0 0 0 0 -4.1186 2.8635 6.7942 C 0 0 0 0 0 0 0 0 0 -9.1512 -2.7124 -7.2787 C 0 0 0 0 0 0 0 0 0 -4.1630 4.1368 7.5316 C 0 0 0 0 0 0 0 0 0 -10.5906 -3.1269 -7.1135 C 0 0 0 0 0 0 0 0 0 -11.5823 -2.7675 -8.1398 C 0 0 0 0 0 0 0 0 0 -12.9191 -3.1503 -7.9901 C 0 0 0 0 0 0 0 0 0 -11.1939 -2.0363 -9.2669 C 0 0 0 0 0 0 0 0 0 -13.8422 -2.8097 -8.9561 C 0 0 0 0 0 0 0 0 0 -12.1289 -1.7034 -10.2241 C 0 0 0 0 0 0 0 0 0 -13.4488 -2.0913 -10.0717 C 0 0 0 0 0 0 0 0 0 -1.3967 -2.7346 -0.0965 H 0 0 0 0 0 0 0 0 0 0.5552 -2.7012 -1.3551 H 0 0 0 0 0 0 0 0 0 -2.1114 0.1414 -0.4755 H 0 0 0 0 0 0 0 0 0 1.6884 -0.6848 -1.1850 H 0 0 0 0 0 0 0 0 0 0.4354 0.1850 -2.1176 H 0 0 0 0 0 0 0 0 0 0.5602 -0.3797 0.8596 H 0 0 0 0 0 0 0 0 0 -3.3046 -2.6315 -1.4366 H 0 0 0 0 0 0 0 0 0 -2.9817 -0.9327 -1.8896 H 0 0 0 0 0 0 0 0 0 -0.4675 -0.8897 -3.5107 H 0 0 0 0 0 0 0 0 0 0.1192 -2.5729 -3.6441 H 0 0 0 0 0 0 0 0 0 -1.3051 -1.4662 2.0685 H 0 0 0 0 0 0 0 0 0 -2.0058 -3.3460 -4.9269 H 0 0 0 0 0 0 0 0 0 0.9045 1.7168 0.0026 H 0 0 0 0 0 0 0 0 0 -3.5470 0.4065 1.2449 H 0 0 0 0 0 0 0 0 0 -4.0464 -4.5778 -3.8104 H 0 0 0 0 0 0 0 0 0 -4.3856 -3.0570 -2.9500 H 0 0 0 0 0 0 0 0 0 -4.3704 -1.0304 3.2907 H 0 0 0 0 0 0 0 0 0 -4.7384 -1.9084 -5.1190 H 0 0 0 0 0 0 0 0 0 -4.3992 -3.4292 -5.9795 H 0 0 0 0 0 0 0 0 0 -2.6318 1.3637 4.0408 H 0 0 0 0 0 0 0 0 0 -6.3218 -4.5030 -4.8396 H 0 0 0 0 0 0 0 0 0 -6.6610 -2.9822 -3.9792 H 0 0 0 0 0 0 0 0 0 -1.6133 -0.7894 3.9605 H 0 0 0 0 0 0 0 0 0 -5.0314 0.1248 5.4606 H 0 0 0 0 0 0 0 0 0 -3.3368 -0.1025 5.9553 H 0 0 0 0 0 0 0 0 0 -5.5854 1.1527 3.2998 H 0 0 0 0 0 0 0 0 0 -4.7514 2.6332 3.8300 H 0 0 0 0 0 0 0 0 0 -4.3092 1.8672 2.2853 H 0 0 0 0 0 0 0 0 0 -9.0902 -1.6256 -7.3345 H 0 0 0 0 0 0 0 0 0 -8.7510 -3.1464 -8.1950 H 0 0 0 0 0 0 0 0 0 -4.4868 3.9523 8.5559 H 0 0 0 0 0 0 0 0 0 -3.1703 4.5867 7.5397 H 0 0 0 0 0 0 0 0 0 -4.8649 4.8141 7.0450 H 0 0 0 0 0 0 0 0 0 -13.2274 -3.7115 -7.1204 H 0 0 0 0 0 0 0 0 0 -10.1644 -1.7330 -9.3872 H 0 0 0 0 0 0 0 0 0 -14.8749 -3.1046 -8.8420 H 0 0 0 0 0 0 0 0 0 -11.8307 -1.1386 -11.0949 H 0 0 0 0 0 0 0 0 0 -14.1764 -1.8282 -10.8252 H 0 0 0 0 0 0 0 0 0 10 1 1 0 2 0 0 1 48 1 0 2 0 0 18 2 1 0 2 0 0 2 58 1 0 2 0 0 3 24 1 0 2 0 0 3 27 1 0 2 0 0 4 24 2 0 2 0 0 5 29 2 0 2 0 0 6 7 1 0 2 0 0 6 8 1 0 2 0 0 6 11 1 0 2 0 0 6 36 1 0 2 0 0 7 9 1 0 2 0 0 7 12 1 0 2 0 0 7 37 1 0 2 0 0 8 10 1 0 2 0 0 8 14 1 0 2 0 0 8 38 1 0 2 0 0 9 10 1 0 2 0 0 9 39 1 0 2 0 0 9 40 1 0 2 0 0 10 41 1 0 2 0 0 11 13 1 0 2 0 0 11 42 1 0 2 0 0 11 43 1 0 2 0 0 12 13 1 0 2 0 0 12 44 1 0 2 0 0 12 45 1 0 2 0 0 13 15 2 0 2 0 0 14 16 2 0 2 0 0 14 46 1 0 2 0 0 15 17 1 0 2 0 0 15 47 1 0 2 0 0 16 18 1 0 2 0 0 16 49 1 0 2 0 0 17 19 1 0 2 0 0 17 50 1 0 2 0 0 17 51 1 0 2 0 0 18 20 1 0 2 0 0 18 52 1 0 2 0 0 19 21 1 0 2 0 0 19 53 1 0 2 0 0 19 54 1 0 2 0 0 20 22 1 0 2 0 0 20 23 1 0 2 0 0 20 55 1 0 2 0 0 21 24 1 0 2 0 0 21 56 1 0 2 0 0 21 57 1 0 2 0 0 22 25 1 0 2 0 0 22 59 1 0 2 0 0 22 60 1 0 2 0 0 23 61 1 0 2 0 0 23 62 1 0 2 0 0 23 63 1 0 2 0 0 25 26 3 0 2 0 0 26 28 1 0 2 0 0 27 29 1 0 2 0 0 27 64 1 0 2 0 0 27 65 1 0 2 0 0 28 66 1 0 2 0 0 28 67 1 0 2 0 0 28 68 1 0 2 0 0 29 30 1 0 2 0 0 30 31 2 0 2 0 0 30 32 1 0 2 0 0 31 33 1 0 2 0 0 31 69 1 0 2 0 0 32 34 2 0 2 0 0 32 70 1 0 2 0 0 33 35 2 0 2 0 0 33 71 1 0 2 0 0 34 35 1 0 2 0 0 34 72 1 0 2 0 0 35 73 1 0 2 0 0 M END > ILOPROST > 932 $$$$ edesign 40 42 0 0 0 0 0 0 0 0 0 -0.0164 1.3572 0.0095 O 0 0 0 0 0 0 0 0 0 6.1852 -4.2769 -4.3162 O 0 0 0 0 0 0 0 0 0 4.2117 -3.2656 -4.3819 N 0 0 0 0 0 0 0 0 0 2.6979 -2.6012 -0.9712 C 0 0 0 0 0 0 0 0 0 1.4632 -1.8450 -0.5285 C 0 0 0 0 0 0 0 0 0 2.5023 -4.0388 -0.4450 C 0 0 0 0 0 0 0 0 0 0.9653 -4.1575 -0.3689 C 0 0 0 0 0 0 0 0 0 0.4674 -2.7407 -0.1818 C 0 0 0 0 0 0 0 0 0 2.7996 -2.6041 -2.4978 C 0 0 0 0 0 0 0 0 0 1.2285 -0.4884 -0.4304 C 0 0 0 0 0 0 0 0 0 2.1070 0.7147 -0.7144 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -0.7580 -2.2679 0.2574 C 0 0 0 0 0 0 0 0 0 4.1143 -3.2628 -2.9202 C 0 0 0 0 0 0 0 0 0 1.3345 1.8494 -0.0008 C 0 0 0 0 0 0 0 0 0 -0.9939 -0.9132 0.3506 C 0 0 0 0 0 0 0 0 0 5.2929 -3.7991 -4.9843 C 0 0 0 0 0 0 0 0 0 5.3930 -3.8019 -6.4879 C 0 0 0 0 0 0 0 0 0 6.7078 -4.4606 -6.9103 C 0 0 0 0 0 0 0 0 0 3.5912 -2.1563 -0.5328 H 0 0 0 0 0 0 0 0 0 2.9130 -4.7668 -1.1446 H 0 0 0 0 0 0 0 0 0 2.9491 -4.1541 0.5425 H 0 0 0 0 0 0 0 0 0 0.5721 -4.5775 -1.2947 H 0 0 0 0 0 0 0 0 0 0.6753 -4.7756 0.4808 H 0 0 0 0 0 0 0 0 0 1.9624 -3.1625 -2.9167 H 0 0 0 0 0 0 0 0 0 2.7725 -1.5784 -2.8657 H 0 0 0 0 0 0 0 0 0 3.0981 0.5848 -0.2797 H 0 0 0 0 0 0 0 0 0 2.1748 0.9035 -1.7858 H 0 0 0 0 0 0 0 0 0 -1.5350 -2.9667 0.5300 H 0 0 0 0 0 0 0 0 0 4.1414 -4.2885 -2.5523 H 0 0 0 0 0 0 0 0 0 4.9515 -2.7044 -2.5013 H 0 0 0 0 0 0 0 0 0 1.4027 2.7784 -0.5668 H 0 0 0 0 0 0 0 0 0 1.7029 1.9874 1.0158 H 0 0 0 0 0 0 0 0 0 -1.9531 -0.5557 0.6950 H 0 0 0 0 0 0 0 0 0 3.4980 -2.8834 -4.9162 H 0 0 0 0 0 0 0 0 0 4.5559 -4.3604 -6.9068 H 0 0 0 0 0 0 0 0 0 5.3659 -2.7762 -6.8558 H 0 0 0 0 0 0 0 0 0 7.5449 -3.9022 -6.4914 H 0 0 0 0 0 0 0 0 0 6.7349 -5.4863 -6.5424 H 0 0 0 0 0 0 0 0 0 6.7802 -4.4627 -7.9979 H 0 0 0 0 0 0 0 0 0 1 12 1 0 2 0 0 1 15 1 0 2 0 0 2 17 2 0 2 0 0 3 14 1 0 2 0 0 3 17 1 0 2 0 0 3 35 1 0 2 0 0 4 5 1 0 2 0 0 4 6 1 0 2 0 0 4 9 1 0 2 0 0 4 20 1 0 2 0 0 5 8 2 0 2 0 0 5 10 1 0 2 0 0 6 7 1 0 2 0 0 6 21 1 0 2 0 0 6 22 1 0 2 0 0 7 8 1 0 2 0 0 7 23 1 0 2 0 0 7 24 1 0 2 0 0 8 13 1 0 2 0 0 9 14 1 0 2 0 0 9 25 1 0 2 0 0 9 26 1 0 2 0 0 10 11 1 0 2 0 0 10 12 2 0 2 0 0 11 15 1 0 2 0 0 11 27 1 0 2 0 0 11 28 1 0 2 0 0 12 16 1 0 2 0 0 13 16 2 0 2 0 0 13 29 1 0 2 0 0 14 30 1 0 2 0 0 14 31 1 0 2 0 0 15 32 1 0 2 0 0 15 33 1 0 2 0 0 16 34 1 0 2 0 0 17 18 1 0 2 0 0 18 19 1 0 2 0 0 18 36 1 0 2 0 0 18 37 1 0 2 0 0 19 38 1 0 2 0 0 19 39 1 0 2 0 0 19 40 1 0 2 0 0 M END > RAMELTEON > 933 $$$$ edesign 28 29 0 0 0 0 0 0 0 0 0 -0.0175 1.4400 0.0100 O 0 0 0 0 0 0 0 0 0 1.8522 -1.5326 0.4666 O 0 0 0 0 0 0 0 0 0 -2.3700 -0.2279 -0.4027 O 0 0 0 0 0 0 0 0 0 2.6363 3.8305 -1.3303 O 0 0 0 0 0 0 0 0 0 1.5098 3.2128 0.4894 N 0 0 0 0 0 0 0 0 0 2.2793 5.3837 0.2095 N 0 0 0 0 0 0 0 0 0 1.1095 4.7942 2.1170 N 0 0 0 0 0 0 0 0 0 1.8851 6.9939 1.8531 N 0 0 0 0 0 0 0 0 0 1.1520 -0.3885 0.9592 C 0 0 0 0 0 0 0 0 0 2.0729 0.8522 0.9571 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.3704 1.8394 -0.0011 C 0 0 0 0 0 0 0 0 0 -1.3278 -0.5576 0.5178 C 0 0 0 0 0 0 0 0 0 2.1601 4.1349 -0.2499 C 0 0 0 0 0 0 0 0 0 0.9829 3.5652 1.6825 C 0 0 0 0 0 0 0 0 0 1.7602 5.7096 1.3849 C 0 0 0 0 0 0 0 0 0 0.7696 -0.5785 1.9621 H 0 0 0 0 0 0 0 0 0 2.1438 1.2770 1.9584 H 0 0 0 0 0 0 0 0 0 3.0622 0.5929 0.5803 H 0 0 0 0 0 0 0 0 0 0.2045 -0.3753 -1.0026 H 0 0 0 0 0 0 0 0 0 1.7821 1.7528 -1.0067 H 0 0 0 0 0 0 0 0 0 -1.5506 -0.1200 1.4909 H 0 0 0 0 0 0 0 0 0 -1.2574 -1.6411 0.6141 H 0 0 0 0 0 0 0 0 0 2.5931 -1.6874 1.0685 H 0 0 0 0 0 0 0 0 0 0.4571 2.8335 2.2779 H 0 0 0 0 0 0 0 0 0 -3.1886 -0.5942 -0.0409 H 0 0 0 0 0 0 0 0 0 2.3520 7.6596 1.3243 H 0 0 0 0 0 0 0 0 0 1.5064 7.2357 2.7127 H 0 0 0 0 0 0 0 0 0 1 11 1 0 2 0 0 1 12 1 0 2 0 0 9 2 1 0 2 0 0 2 24 1 0 2 0 0 3 13 1 0 2 0 0 3 26 1 0 2 0 0 4 14 2 0 2 0 0 12 5 1 0 2 0 0 5 14 1 0 2 0 0 5 15 1 0 2 0 0 6 14 1 0 2 0 0 6 16 2 0 2 0 0 7 15 2 0 2 0 0 7 16 1 0 2 0 0 8 16 1 0 2 0 0 8 27 1 0 2 0 0 8 28 1 0 2 0 0 9 10 1 0 2 0 0 9 11 1 0 2 0 0 9 17 1 0 2 0 0 10 12 1 0 2 0 0 10 18 1 0 2 0 0 10 19 1 0 2 0 0 11 13 1 0 2 0 0 11 20 1 0 2 0 0 12 21 1 0 2 0 0 13 22 1 0 2 0 0 13 23 1 0 2 0 0 15 25 1 0 2 0 0 M END > DECITABINE > 934 $$$$ edesign 29 30 0 0 0 0 0 0 0 0999 V2000 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.2549 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2016 3.0100 -4.7268 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1104 2.9587 4.8232 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 1.8905 -1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 1.8752 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7992 3.1481 -1.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8324 0.9825 2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 1.0017 -1.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7573 3.1248 2.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5396 3.5226 -3.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 1.3386 3.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6097 1.3697 -3.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4765 3.4874 3.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4508 2.6343 -3.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3811 2.5951 3.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0909 3.8384 -1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 0.0058 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9889 0.0185 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0536 3.8179 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4107 4.5051 -3.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2543 0.6410 3.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3138 0.6750 -3.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 4.4633 3.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0871 3.8920 -5.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8375 2.3888 -5.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7391 2.3335 5.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9882 3.8364 5.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 4 16 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 17 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 M END > DAPSONE > 935 $$$$ edesign 35 37 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -3.2231 -1.3659 -1.4023 O 0 0 0 0 0 0 0 0 0 3.2021 -6.3929 -0.9723 O 0 0 0 0 0 0 0 0 0 0.7349 -2.9031 0.5616 N 0 0 0 0 0 0 0 0 0 1.5698 -4.6399 2.1881 N 0 0 0 0 0 0 0 0 0 1.6023 -3.8202 -1.2135 N 0 0 0 0 0 0 0 0 0 2.8295 -6.3674 1.2247 N 0 0 0 0 0 0 0 0 0 2.4530 -6.3711 3.5043 N 0 0 0 0 0 0 0 0 0 -0.0005 -1.9635 1.4117 C 0 0 0 0 0 0 0 0 0 -1.4348 -0.5657 0.0127 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0.6198 -0.5475 1.3154 C 0 0 0 0 0 0 0 0 0 -1.4211 -1.7896 0.9046 C 0 0 0 0 0 0 0 0 0 -1.8538 -0.9571 -1.4058 C 0 0 0 0 0 0 0 0 0 1.3801 -4.0274 0.9760 C 0 0 0 0 0 0 0 0 0 -2.4452 -2.5566 1.1861 C 0 0 0 0 0 0 0 0 0 0.8926 -2.8137 -0.7902 C 0 0 0 0 0 0 0 0 0 1.9320 -4.6046 -0.1613 C 0 0 0 0 0 0 0 0 0 2.6966 -5.8457 -0.0048 C 0 0 0 0 0 0 0 0 0 2.2857 -5.7913 2.2752 C 0 0 0 0 0 0 0 0 0 -0.0028 -2.3086 2.4456 H 0 0 0 0 0 0 0 0 0 -2.1229 0.1790 0.4127 H 0 0 0 0 0 0 0 0 0 0.5513 -0.3738 -0.8639 H 0 0 0 0 0 0 0 0 0 0.3218 0.0649 2.1664 H 0 0 0 0 0 0 0 0 0 1.7056 -0.6043 1.2387 H 0 0 0 0 0 0 0 0 0 -1.2299 -1.7798 -1.7550 H 0 0 0 0 0 0 0 0 0 -1.7318 -0.1013 -2.0698 H 0 0 0 0 0 0 0 0 0 -2.3188 -3.4085 1.8378 H 0 0 0 0 0 0 0 0 0 -3.4158 -2.3369 0.7665 H 0 0 0 0 0 0 0 0 0 0.9045 1.7168 0.0026 H 0 0 0 0 0 0 0 0 0 0.4903 -2.0290 -1.4138 H 0 0 0 0 0 0 0 0 0 1.1900 -4.2477 2.9899 H 0 0 0 0 0 0 0 0 0 -3.4462 -1.6033 -2.3127 H 0 0 0 0 0 0 0 0 0 2.0637 -5.9596 4.2917 H 0 0 0 0 0 0 0 0 0 2.9608 -7.1933 3.5876 H 0 0 0 0 0 0 0 0 0 11 1 1 0 2 0 0 1 30 1 0 2 0 0 2 14 1 0 2 0 0 2 33 1 0 2 0 0 3 19 2 0 2 0 0 9 4 1 0 2 0 0 4 15 1 0 2 0 0 4 17 1 0 2 0 0 5 15 1 0 2 0 0 5 20 1 0 2 0 0 5 32 1 0 2 0 0 6 17 2 0 2 0 0 6 18 1 0 2 0 0 7 19 1 0 2 0 0 7 20 2 0 2 0 0 8 20 1 0 2 0 0 8 34 1 0 2 0 0 8 35 1 0 2 0 0 9 12 1 0 2 0 0 9 13 1 0 2 0 0 9 21 1 0 2 0 0 10 11 1 0 2 0 0 10 13 1 0 2 0 0 10 14 1 0 2 0 0 10 22 1 0 2 0 0 11 12 1 0 2 0 0 11 23 1 0 2 0 0 12 24 1 0 2 0 0 12 25 1 0 2 0 0 13 16 2 0 2 0 0 14 26 1 0 2 0 0 14 27 1 0 2 0 0 15 18 2 0 2 0 0 16 28 1 0 2 0 0 16 29 1 0 2 0 0 17 31 1 0 2 0 0 18 19 1 0 2 0 0 M END > ENTECAVIR > 936 $$$$ edesign 48 51 0 0 0 0 0 0 0 0999 -0.1247 1.1761 0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -0.3372 1.3169 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.0380 0.0896 0.0759 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1788 0.0770 -1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4365 -0.5248 -0.0101 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8530 1.3060 -1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7768 -0.3479 -1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9204 0.2579 1.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0197 -1.1082 -0.6570 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8179 -0.1744 0.2637 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6996 -1.7896 1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5381 1.8346 -2.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5355 1.1646 -3.3258 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 2.0119 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2628 1.0395 -0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5470 -2.3058 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2129 3.0624 -2.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 1.3154 -0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3257 -1.9375 -0.1943 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5250 3.2014 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 0.0195 -3.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2002 3.7234 -0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2112 -0.5522 -2.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5314 3.8854 1.4255 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2973 5.0720 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9806 -0.3202 0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1716 -1.0002 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0838 0.5298 -1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8256 1.3438 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3769 -0.0527 2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6322 -1.4402 -1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6902 -0.6994 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1572 -2.0985 2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2995 -2.2203 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3398 1.6171 1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 1.6820 -0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9481 -2.9717 -0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4114 -2.8441 0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7394 3.4792 -2.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2719 0.6728 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8577 2.1853 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8393 -2.0746 -1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9305 -0.4917 -4.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7207 4.6654 -0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7046 -1.4967 -2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8344 5.6636 0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3109 4.8012 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3308 5.6564 2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 23 1 0 0 0 0 5 19 1 0 0 0 0 5 26 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 16 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 15 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 17 1 0 0 0 0 12 13 2 0 0 0 0 13 21 1 0 0 0 0 14 20 2 0 0 0 0 14 35 1 0 0 0 0 15 18 2 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 22 2 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > QUININE > 937 $$$$ edesign 75 78 0 0 0 0 0 0 0 0 0 -6.1227 8.8833 -6.3752 S 0 0 0 0 0 0 0 0 0 -5.1567 8.4684 -12.8782 F 0 0 0 0 0 0 0 0 0 -7.0121 9.8012 -12.8656 F 0 0 0 0 0 0 0 0 0 -7.2334 7.5336 -12.6984 F 0 0 0 0 0 0 0 0 0 2.1290 7.7572 -4.7823 O 0 0 0 0 0 0 0 0 0 -1.0678 7.5475 -2.4488 O 0 0 0 0 0 0 0 0 0 1.2731 6.0445 -6.1245 O 0 0 0 0 0 0 0 0 0 -7.4680 8.8543 -5.9184 O 0 0 0 0 0 0 0 0 0 -5.1697 9.8900 -6.0633 O 0 0 0 0 0 0 0 0 0 -5.4478 7.4552 -5.8777 N 0 0 0 0 0 0 0 0 0 -6.3606 7.6818 -8.7500 N 0 0 0 0 0 0 0 0 0 2.3169 8.1750 -3.3987 C 0 0 0 0 0 0 0 0 0 0.9694 8.6711 -2.8604 C 0 0 0 0 0 0 0 0 0 2.8010 6.9887 -2.5625 C 0 0 0 0 0 0 0 0 0 3.3457 9.3056 -3.3361 C 0 0 0 0 0 0 0 0 0 0.0544 6.7886 -4.2583 C 0 0 0 0 0 0 0 0 0 -0.0879 7.6386 -3.1632 C 0 0 0 0 0 0 0 0 0 4.1432 6.4952 -3.1065 C 0 0 0 0 0 0 0 0 0 -1.0206 5.7766 -4.5606 C 0 0 0 0 0 0 0 0 0 2.7941 10.5376 -4.0565 C 0 0 0 0 0 0 0 0 0 1.1559 6.8622 -5.0597 C 0 0 0 0 0 0 0 0 0 -0.3783 4.4934 -5.0915 C 0 0 0 0 0 0 0 0 0 -1.9589 6.3355 -5.5990 C 0 0 0 0 0 0 0 0 0 4.5678 5.2614 -2.3526 C 0 0 0 0 0 0 0 0 0 3.8229 11.6682 -3.9940 C 0 0 0 0 0 0 0 0 0 0.7366 4.0505 -4.1419 C 0 0 0 0 0 0 0 0 0 -3.2633 6.6357 -5.2596 C 0 0 0 0 0 0 0 0 0 -1.5111 6.5521 -6.8895 C 0 0 0 0 0 0 0 0 0 4.1880 4.0110 -2.8036 C 0 0 0 0 0 0 0 0 0 5.3418 5.3796 -1.2134 C 0 0 0 0 0 0 0 0 0 -4.1277 7.1509 -6.2175 C 0 0 0 0 0 0 0 0 0 -2.3686 7.0651 -7.8451 C 0 0 0 0 0 0 0 0 0 -3.6762 7.3622 -7.5139 C 0 0 0 0 0 0 0 0 0 4.5774 2.8792 -2.1120 C 0 0 0 0 0 0 0 0 0 5.7312 4.2478 -0.5219 C 0 0 0 0 0 0 0 0 0 5.3470 2.9977 -0.9698 C 0 0 0 0 0 0 0 0 0 -6.2134 8.8384 -8.1343 C 0 0 0 0 0 0 0 0 0 -6.1298 10.0162 -8.8529 C 0 0 0 0 0 0 0 0 0 -6.2026 9.9700 -10.2365 C 0 0 0 0 0 0 0 0 0 -6.3576 8.7353 -10.8484 C 0 0 0 0 0 0 0 0 0 -6.4337 7.6000 -10.0643 C 0 0 0 0 0 0 0 0 0 -6.4414 8.6328 -12.3495 C 0 0 0 0 0 0 0 0 0 1.0386 8.8179 -1.7825 H 0 0 0 0 0 0 0 0 0 0.7080 9.6129 -3.3428 H 0 0 0 0 0 0 0 0 0 2.9220 7.3006 -1.5251 H 0 0 0 0 0 0 0 0 0 2.0688 6.1831 -2.6166 H 0 0 0 0 0 0 0 0 0 3.5492 9.5545 -2.2946 H 0 0 0 0 0 0 0 0 0 4.2682 8.9846 -3.8198 H 0 0 0 0 0 0 0 0 0 4.0407 6.2569 -4.1652 H 0 0 0 0 0 0 0 0 0 4.8949 7.2745 -2.9807 H 0 0 0 0 0 0 0 0 0 -1.5770 5.5546 -3.6500 H 0 0 0 0 0 0 0 0 0 2.5906 10.2887 -5.0980 H 0 0 0 0 0 0 0 0 0 1.8716 10.8586 -3.5728 H 0 0 0 0 0 0 0 0 0 -1.1328 3.7095 -5.1566 H 0 0 0 0 0 0 0 0 0 0.0395 4.6787 -6.0810 H 0 0 0 0 0 0 0 0 0 4.0264 11.9171 -2.9524 H 0 0 0 0 0 0 0 0 0 4.7455 11.3472 -4.4777 H 0 0 0 0 0 0 0 0 0 3.4300 12.5459 -4.5072 H 0 0 0 0 0 0 0 0 0 1.4911 4.8344 -4.0767 H 0 0 0 0 0 0 0 0 0 0.3188 3.8652 -3.1523 H 0 0 0 0 0 0 0 0 0 1.1942 3.1363 -4.5201 H 0 0 0 0 0 0 0 0 0 -3.6112 6.4698 -4.2507 H 0 0 0 0 0 0 0 0 0 -0.4893 6.3204 -7.1512 H 0 0 0 0 0 0 0 0 0 2.0547 6.0978 -6.6913 H 0 0 0 0 0 0 0 0 0 3.5868 3.9184 -3.6959 H 0 0 0 0 0 0 0 0 0 5.6425 6.3562 -0.8638 H 0 0 0 0 0 0 0 0 0 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53 1 0 2 0 0 22 26 1 0 2 0 0 22 54 1 0 2 0 0 22 55 1 0 2 0 0 23 27 2 0 2 0 0 23 28 1 0 2 0 0 24 29 2 0 2 0 0 24 30 1 0 2 0 0 25 56 1 0 2 0 0 25 57 1 0 2 0 0 25 58 1 0 2 0 0 26 59 1 0 2 0 0 26 60 1 0 2 0 0 26 61 1 0 2 0 0 27 31 1 0 2 0 0 27 62 1 0 2 0 0 28 32 2 0 2 0 0 28 63 1 0 2 0 0 29 34 1 0 2 0 0 29 65 1 0 2 0 0 30 35 2 0 2 0 0 30 66 1 0 2 0 0 31 33 2 0 2 0 0 32 33 1 0 2 0 0 32 67 1 0 2 0 0 33 68 1 0 2 0 0 34 36 2 0 2 0 0 34 69 1 0 2 0 0 35 36 1 0 2 0 0 35 70 1 0 2 0 0 36 71 1 0 2 0 0 37 38 1 0 2 0 0 38 39 2 0 2 0 0 38 73 1 0 2 0 0 39 40 1 0 2 0 0 39 74 1 0 2 0 0 40 41 2 0 2 0 0 40 42 1 0 2 0 0 41 75 1 0 2 0 0 M END > TIPRANAVIR > 938 $$$$ edesign 81 84 0 0 0 0 0 0 0 0999 -1.6810 2.1994 -1.2506 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0306 0.2061 -2.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 0.4563 0.7435 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0242 -1.8340 -3.3007 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6734 2.0639 2.9367 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0391 -3.9575 -4.7054 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3049 2.6064 3.2320 O 0 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-6.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2415 -8.6579 -6.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1689 -10.3414 -4.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9025 -10.8346 -6.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4489 -11.2505 -8.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 -9.5933 -7.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 -12.7819 -5.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0176 -13.1125 -7.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4712 -12.6966 -5.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2053 -9.7129 -8.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9614 -11.3701 -8.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2250 -11.0395 -7.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0730 1.0004 -2.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1512 2.2603 3.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 50 1 0 0 0 0 2 20 1 0 0 0 0 2 80 1 0 0 0 0 3 22 2 0 0 0 0 4 25 2 0 0 0 0 5 23 1 0 0 0 0 5 81 1 0 0 0 0 6 31 1 0 0 0 0 6 60 1 0 0 0 0 7 32 2 0 0 0 0 8 37 2 0 0 0 0 9 18 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 28 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 32 1 0 0 0 0 11 58 1 0 0 0 0 11 59 1 0 0 0 0 12 34 1 0 0 0 0 12 37 1 0 0 0 0 12 61 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 70 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 46 1 0 0 0 0 18 23 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 26 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 25 27 1 0 0 0 0 26 32 1 0 0 0 0 27 31 2 0 0 0 0 28 33 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 34 1 0 0 0 0 33 34 2 0 0 0 0 33 57 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 38 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 42 79 1 0 0 0 0 M END > TIGECYCLINE > 939 $$$$ edesign 36 38 0 0 0 0 0 0 0 0 0 -0.0175 1.4396 0.0100 O 0 0 0 0 0 0 0 0 0 0.7042 -0.2631 -2.3357 O 0 0 0 0 0 0 0 0 0 3.1861 0.2837 0.2238 O 0 0 0 0 0 0 0 0 0 0.7841 4.2241 -0.1188 O 0 0 0 0 0 0 0 0 0 -4.9651 -3.1273 -1.4469 O 0 0 0 0 0 0 0 0 0 -1.2718 -0.5346 -0.4899 N 0 0 0 0 0 0 0 0 0 -3.1868 -0.6469 -1.5322 N 0 0 0 0 0 0 0 0 0 -1.3863 -2.8305 0.4767 N 0 0 0 0 0 0 0 0 0 -3.2946 -4.0224 -0.0916 N 0 0 0 0 0 0 0 0 0 -1.6786 -4.9989 1.2838 N 0 0 0 0 0 0 0 0 0 1.1511 -0.3447 -0.9809 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 2.1828 0.7673 -0.6715 C 0 0 0 0 0 0 0 0 0 1.3514 1.8779 -0.0008 C 0 0 0 0 0 0 0 0 0 1.4758 3.1761 -0.8009 C 0 0 0 0 0 0 0 0 0 -1.7889 -1.7780 -0.2275 C 0 0 0 0 0 0 0 0 0 -2.1643 0.1194 -1.2880 C 0 0 0 0 0 0 0 0 0 -3.0184 -1.8376 -0.9055 C 0 0 0 0 0 0 0 0 0 -3.7731 -3.0174 -0.8128 C 0 0 0 0 0 0 0 0 0 -2.1316 -3.9216 0.5402 C 0 0 0 0 0 0 0 0 0 -5.4692 -4.4323 -1.1554 C 0 0 0 0 0 0 0 0 0 1.5653 -1.3303 -0.7685 H 0 0 0 0 0 0 0 0 0 0.2185 -0.3905 0.9980 H 0 0 0 0 0 0 0 0 0 2.6382 1.1321 -1.5922 H 0 0 0 0 0 0 0 0 0 1.6983 2.0350 1.0206 H 0 0 0 0 0 0 0 0 0 1.0395 3.0364 -1.7900 H 0 0 0 0 0 0 0 0 0 2.5282 3.4411 -0.9021 H 0 0 0 0 0 0 0 0 0 1.4621 -0.4851 -2.8939 H 0 0 0 0 0 0 0 0 0 3.7981 1.0160 0.3796 H 0 0 0 0 0 0 0 0 0 -2.0404 1.1251 -1.6616 H 0 0 0 0 0 0 0 0 0 0.8870 5.0222 -0.6552 H 0 0 0 0 0 0 0 0 0 -0.8280 -4.9452 1.7469 H 0 0 0 0 0 0 0 0 0 -2.2121 -5.8070 1.3415 H 0 0 0 0 0 0 0 0 0 -5.5926 -4.5418 -0.0780 H 0 0 0 0 0 0 0 0 0 -6.4325 -4.5679 -1.6471 H 0 0 0 0 0 0 0 0 0 -4.7669 -5.1826 -1.5188 H 0 0 0 0 0 0 0 0 0 1 12 1 0 2 0 0 1 14 1 0 2 0 0 11 2 1 0 2 0 0 2 28 1 0 2 0 0 13 3 1 0 2 0 0 3 29 1 0 2 0 0 4 15 1 0 2 0 0 4 31 1 0 2 0 0 5 19 1 0 2 0 0 5 21 1 0 2 0 0 12 6 1 0 2 0 0 6 16 1 0 2 0 0 6 17 1 0 2 0 0 7 17 2 0 2 0 0 7 18 1 0 2 0 0 8 16 1 0 2 0 0 8 20 2 0 2 0 0 9 19 2 0 2 0 0 9 20 1 0 2 0 0 10 20 1 0 2 0 0 10 32 1 0 2 0 0 10 33 1 0 2 0 0 11 12 1 0 2 0 0 11 13 1 0 2 0 0 11 22 1 0 2 0 0 12 23 1 0 2 0 0 13 14 1 0 2 0 0 13 24 1 0 2 0 0 14 15 1 0 2 0 0 14 25 1 0 2 0 0 15 26 1 0 2 0 0 15 27 1 0 2 0 0 16 18 2 0 2 0 0 17 30 1 0 2 0 0 18 19 1 0 2 0 0 21 34 1 0 2 0 0 21 35 1 0 2 0 0 21 36 1 0 2 0 0 M END > NELARABINE > 940 $$$$ edesign 32 34 0 0 0 0 0 0 0 0 0 -2.2609 1.8076 0.0208 O 0 0 0 0 0 0 0 0 0 -0.6610 0.1265 2.2538 O 0 0 0 0 0 0 0 0 0 -2.0638 -3.4980 0.1683 O 0 0 0 0 0 0 0 0 0 -0.0178 1.4608 0.0101 N 0 0 0 0 0 0 0 0 0 -1.3554 -1.6915 1.2164 N 0 0 0 0 0 0 0 0 0 2.6561 5.0699 0.0044 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -0.7250 -0.5192 -1.2447 C 0 0 0 0 0 0 0 0 0 1.1631 2.3318 0.0035 C 0 0 0 0 0 0 0 0 0 0.6431 3.7474 0.0161 C 0 0 0 0 0 0 0 0 0 -1.1208 2.2290 0.0189 C 0 0 0 0 0 0 0 0 0 -0.7897 -2.0487 -1.1747 C 0 0 0 0 0 0 0 0 0 -0.7495 3.6573 0.0289 C 0 0 0 0 0 0 0 0 0 -0.6957 -0.5236 1.2312 C 0 0 0 0 0 0 0 0 0 -1.4445 -2.4570 0.1184 C 0 0 0 0 0 0 0 0 0 1.2617 4.9840 0.0168 C 0 0 0 0 0 0 0 0 0 -1.5125 4.8269 0.0420 C 0 0 0 0 0 0 0 0 0 0.4915 6.1424 0.0304 C 0 0 0 0 0 0 0 0 0 -0.8884 6.0575 0.0423 C 0 0 0 0 0 0 0 0 0 1.0342 -0.3543 -0.0075 H 0 0 0 0 0 0 0 0 0 -1.7353 -0.1111 -1.2741 H 0 0 0 0 0 0 0 0 0 -0.1789 -0.2165 -2.1382 H 0 0 0 0 0 0 0 0 0 1.7694 2.1476 0.8903 H 0 0 0 0 0 0 0 0 0 1.7523 2.1572 -0.8967 H 0 0 0 0 0 0 0 0 0 -1.3733 -2.4274 -2.0139 H 0 0 0 0 0 0 0 0 0 0.2194 -2.4583 -1.2173 H 0 0 0 0 0 0 0 0 0 -1.7813 -1.9964 2.0327 H 0 0 0 0 0 0 0 0 0 -2.5909 4.7683 0.0517 H 0 0 0 0 0 0 0 0 0 0.9722 7.1095 0.0314 H 0 0 0 0 0 0 0 0 0 -1.4815 6.9600 0.0521 H 0 0 0 0 0 0 0 0 0 3.1918 4.2612 -0.0047 H 0 0 0 0 0 0 0 0 0 3.0886 5.9381 0.0049 H 0 0 0 0 0 0 0 0 0 1 11 2 0 2 0 0 2 14 2 0 2 0 0 3 15 2 0 2 0 0 7 4 1 0 2 0 0 4 9 1 0 2 0 0 4 11 1 0 2 0 0 5 14 1 0 2 0 0 5 15 1 0 2 0 0 5 27 1 0 2 0 0 6 16 1 0 2 0 0 6 31 1 0 2 0 0 6 32 1 0 2 0 0 7 8 1 0 2 0 0 7 14 1 0 2 0 0 7 20 1 0 2 0 0 8 12 1 0 2 0 0 8 21 1 0 2 0 0 8 22 1 0 2 0 0 9 10 1 0 2 0 0 9 23 1 0 2 0 0 9 24 1 0 2 0 0 10 13 2 0 2 0 0 10 16 1 0 2 0 0 11 13 1 0 2 0 0 12 15 1 0 2 0 0 12 25 1 0 2 0 0 12 26 1 0 2 0 0 13 17 1 0 2 0 0 16 18 2 0 2 0 0 17 19 2 0 2 0 0 17 28 1 0 2 0 0 18 19 1 0 2 0 0 18 29 1 0 2 0 0 19 30 1 0 2 0 0 M END > LENALIDOMIDE > 941 $$$$ edesign 43 46 0 0 0 0 0 0 0 0999 V2000 -8.6957 -1.4292 0.2880 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7649 -6.8792 0.0224 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5946 0.3655 -0.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 0.4682 1.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8520 -2.8746 0.0649 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9652 -4.2722 0.0481 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9894 -3.4092 0.0279 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1112 -2.3650 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2812 -4.5745 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6666 -2.1435 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4517 -0.9951 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8303 -5.8756 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1524 -1.7048 1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9963 -1.8584 -1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8072 -0.5923 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4522 -0.0127 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9820 -7.0135 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2234 -6.0595 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9812 -0.9825 1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8245 -1.1366 -1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 -0.6898 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1166 0.7760 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7913 1.3071 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5548 -8.2939 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7433 -7.3190 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1208 1.7007 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9109 -8.4339 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0531 0.0842 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2315 -4.9067 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9565 -3.3349 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6731 -1.9310 2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3959 -2.2038 -2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4162 -0.3036 -0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8816 -5.2033 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5829 -0.6421 2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3047 -0.9159 -1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1434 1.0970 0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0185 2.0569 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9215 -9.1688 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8149 -7.4534 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3667 2.7523 0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3446 -9.4229 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 0.8730 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 17 2 0 0 0 0 3 28 1 0 0 0 0 3 43 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 31 1 0 0 0 0 14 20 2 0 0 0 0 14 32 1 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 16 33 1 0 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 28 1 0 0 0 0 22 26 2 0 0 0 0 22 37 1 0 0 0 0 23 26 1 0 0 0 0 23 38 1 0 0 0 0 24 27 2 0 0 0 0 24 39 1 0 0 0 0 25 27 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 M END > DEFERASIROX > 942 $$$$ edesign 50 52 0 0 0 0 0 0 0 0 0 6.7570 -2.2509 -1.1501 O 0 0 0 0 0 0 0 0 0 1.7195 2.5348 -1.1167 O 0 0 0 0 0 0 0 0 0 -0.8952 1.6609 -1.1444 O 0 0 0 0 0 0 0 0 0 2.9339 -3.3822 -0.8801 N 0 0 0 0 0 0 0 0 0 3.3399 -2.0170 -0.5462 C 0 0 0 0 0 0 0 0 0 5.2363 -4.0661 -1.3681 C 0 0 0 0 0 0 0 0 0 4.0168 -4.2824 -0.4649 C 0 0 0 0 0 0 0 0 0 4.4945 -1.5863 -1.4597 C 0 0 0 0 0 0 0 0 0 1.7731 -3.7019 -0.0387 C 0 0 0 0 0 0 0 0 0 2.1927 -1.0559 -0.7049 C 0 0 0 0 0 0 0 0 0 5.6118 -2.5993 -1.3098 C 0 0 0 0 0 0 0 0 0 6.4052 -4.9188 -0.8708 C 0 0 0 0 0 0 0 0 0 0.5518 -2.9552 -0.5777 C 0 0 0 0 0 0 0 0 0 0.8830 -1.4908 -0.7197 C 0 0 0 0 0 0 0 0 0 6.0618 -6.4007 -1.0353 C 0 0 0 0 0 0 0 0 0 2.4702 0.2963 -0.8391 C 0 0 0 0 0 0 0 0 0 -0.1512 -0.5814 -0.8662 C 0 0 0 0 0 0 0 0 0 5.9404 -6.7338 -2.5236 C 0 0 0 0 0 0 0 0 0 7.1682 -7.2530 -0.4105 C 0 0 0 0 0 0 0 0 0 1.4414 1.2100 -0.9858 C 0 0 0 0 0 0 0 0 0 0.1215 0.7693 -1.0001 C 0 0 0 0 0 0 0 0 0 3.1416 2.6654 -1.0651 C 0 0 0 0 0 0 0 0 0 -2.1103 0.9093 -1.1195 C 0 0 0 0 0 0 0 0 0 3.6730 -1.9859 0.4912 H 0 0 0 0 0 0 0 0 0 4.9886 -4.3421 -2.3931 H 0 0 0 0 0 0 0 0 0 4.2886 -4.0708 0.5693 H 0 0 0 0 0 0 0 0 0 3.6818 -5.3163 -0.5482 H 0 0 0 0 0 0 0 0 0 4.1557 -1.5618 -2.4954 H 0 0 0 0 0 0 0 0 0 4.8499 -0.5992 -1.1640 H 0 0 0 0 0 0 0 0 0 1.5865 -4.7755 -0.0666 H 0 0 0 0 0 0 0 0 0 1.9686 -3.3898 0.9872 H 0 0 0 0 0 0 0 0 0 7.2977 -4.6860 -1.4516 H 0 0 0 0 0 0 0 0 0 6.5901 -4.7034 0.1816 H 0 0 0 0 0 0 0 0 0 0.2772 -3.3619 -1.5510 H 0 0 0 0 0 0 0 0 0 -0.2818 -3.0741 0.1145 H 0 0 0 0 0 0 0 0 0 5.1155 -6.6118 -0.5373 H 0 0 0 0 0 0 0 0 0 3.4947 0.6380 -0.8286 H 0 0 0 0 0 0 0 0 0 -1.1743 -0.9272 -0.8769 H 0 0 0 0 0 0 0 0 0 5.0880 -6.2022 -2.9466 H 0 0 0 0 0 0 0 0 0 6.8509 -6.4294 -3.0396 H 0 0 0 0 0 0 0 0 0 5.7956 -7.8073 -2.6450 H 0 0 0 0 0 0 0 0 0 7.2547 -7.0157 0.6498 H 0 0 0 0 0 0 0 0 0 6.9236 -8.3087 -0.5277 H 0 0 0 0 0 0 0 0 0 8.1145 -7.0419 -0.9085 H 0 0 0 0 0 0 0 0 0 3.4138 3.7160 -1.1665 H 0 0 0 0 0 0 0 0 0 3.5069 2.2859 -0.1109 H 0 0 0 0 0 0 0 0 0 3.5887 2.0940 -1.8786 H 0 0 0 0 0 0 0 0 0 -2.1086 0.1887 -1.9374 H 0 0 0 0 0 0 0 0 0 -2.1911 0.3806 -0.1697 H 0 0 0 0 0 0 0 0 0 -2.9580 1.5851 -1.2324 H 0 0 0 0 0 0 0 0 0 1 11 2 0 2 0 0 2 20 1 0 2 0 0 2 22 1 0 2 0 0 3 21 1 0 2 0 0 3 23 1 0 2 0 0 4 5 1 0 2 0 0 4 7 1 0 2 0 0 4 9 1 0 2 0 0 5 8 1 0 2 0 0 5 10 1 0 2 0 0 5 24 1 0 2 0 0 6 7 1 0 2 0 0 6 11 1 0 2 0 0 6 12 1 0 2 0 0 6 25 1 0 2 0 0 7 26 1 0 2 0 0 7 27 1 0 2 0 0 8 11 1 0 2 0 0 8 28 1 0 2 0 0 8 29 1 0 2 0 0 9 13 1 0 2 0 0 9 30 1 0 2 0 0 9 31 1 0 2 0 0 10 14 1 0 2 0 0 10 16 2 0 2 0 0 12 15 1 0 2 0 0 12 32 1 0 2 0 0 12 33 1 0 2 0 0 13 14 1 0 2 0 0 13 34 1 0 2 0 0 13 35 1 0 2 0 0 14 17 2 0 2 0 0 15 18 1 0 2 0 0 15 19 1 0 2 0 0 15 36 1 0 2 0 0 16 20 1 0 2 0 0 16 37 1 0 2 0 0 17 21 1 0 2 0 0 17 38 1 0 2 0 0 18 39 1 0 2 0 0 18 40 1 0 2 0 0 18 41 1 0 2 0 0 19 42 1 0 2 0 0 19 43 1 0 2 0 0 19 44 1 0 2 0 0 20 21 2 0 2 0 0 22 45 1 0 2 0 0 22 46 1 0 2 0 0 22 47 1 0 2 0 0 23 48 1 0 2 0 0 23 49 1 0 2 0 0 23 50 1 0 2 0 0 M END > TETRABENAZINE > 943 $$$$ edesign 59 60 0 0 0 0 0 0 0 0 0 0.5179 3.9077 0.7628 F 0 0 0 0 0 0 0 0 0 2.7297 3.7538 0.2120 F 0 0 0 0 0 0 0 0 0 -0.0171 1.4065 0.0098 O 0 0 0 0 0 0 0 0 0 2.0023 1.2197 -1.1374 O 0 0 0 0 0 0 0 0 0 -1.6844 -3.1123 0.2371 O 0 0 0 0 0 0 0 0 0 -2.2543 -9.6362 7.2625 O 0 0 0 0 0 0 0 0 0 -2.0746 -7.5348 7.9223 O 0 0 0 0 0 0 0 0 0 0.4862 -0.4771 1.4008 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0.1336 -1.9631 1.3957 C 0 0 0 0 0 0 0 0 0 1.9720 -0.1557 1.4709 C 0 0 0 0 0 0 0 0 0 -1.3513 -0.7128 -0.1081 C 0 0 0 0 0 0 0 0 0 1.3611 1.8029 -0.0013 C 0 0 0 0 0 0 0 0 0 2.0970 1.3650 1.2615 C 0 0 0 0 0 0 0 0 0 -1.0696 -2.0993 0.4701 C 0 0 0 0 0 0 0 0 0 -0.2317 -2.4241 2.8081 C 0 0 0 0 0 0 0 0 0 1.4385 3.3266 -0.1158 C 0 0 0 0 0 0 0 0 0 -0.4603 -3.9369 2.8077 C 0 0 0 0 0 0 0 0 0 1.1107 3.7476 -1.5498 C 0 0 0 0 0 0 0 0 0 -0.8256 -4.3979 4.2201 C 0 0 0 0 0 0 0 0 0 1.1882 5.2713 -1.6643 C 0 0 0 0 0 0 0 0 0 -1.0543 -5.9108 4.2196 C 0 0 0 0 0 0 0 0 0 0.8604 5.6923 -3.0982 C 0 0 0 0 0 0 0 0 0 -1.4195 -6.3718 5.6320 C 0 0 0 0 0 0 0 0 0 -1.6482 -7.8846 5.6316 C 0 0 0 0 0 0 0 0 0 0.9378 7.2160 -3.2128 C 0 0 0 0 0 0 0 0 0 -2.0079 -8.3387 7.0227 C 0 0 0 0 0 0 0 0 0 -0.0617 0.0401 2.1885 H 0 0 0 0 0 0 0 0 0 0.6844 -0.3622 -0.7689 H 0 0 0 0 0 0 0 0 0 0.9706 -2.5471 1.0132 H 0 0 0 0 0 0 0 0 0 2.3691 -0.4328 2.4474 H 0 0 0 0 0 0 0 0 0 2.5071 -0.6869 0.6837 H 0 0 0 0 0 0 0 0 0 -2.1057 -0.1951 0.4843 H 0 0 0 0 0 0 0 0 0 -1.6630 -0.7867 -1.1499 H 0 0 0 0 0 0 0 0 0 1.6710 1.8814 2.1218 H 0 0 0 0 0 0 0 0 0 3.1507 1.6290 1.1719 H 0 0 0 0 0 0 0 0 0 0.5813 -2.1797 3.4918 H 0 0 0 0 0 0 0 0 0 -1.1421 -1.9191 3.1311 H 0 0 0 0 0 0 0 0 0 -1.2734 -4.1813 2.1241 H 0 0 0 0 0 0 0 0 0 0.4501 -4.4419 2.4847 H 0 0 0 0 0 0 0 0 0 1.8280 3.2948 -2.2343 H 0 0 0 0 0 0 0 0 0 0.1047 3.4147 -1.8052 H 0 0 0 0 0 0 0 0 0 1.5397 1.5502 -1.9196 H 0 0 0 0 0 0 0 0 0 -0.0126 -4.1536 4.9037 H 0 0 0 0 0 0 0 0 0 -1.7360 -3.8930 4.5431 H 0 0 0 0 0 0 0 0 0 0.4709 5.7240 -0.9797 H 0 0 0 0 0 0 0 0 0 2.1942 5.6042 -1.4089 H 0 0 0 0 0 0 0 0 0 -1.8673 -6.1551 3.5360 H 0 0 0 0 0 0 0 0 0 -0.1439 -6.4157 3.8967 H 0 0 0 0 0 0 0 0 0 1.5777 5.2395 -3.7828 H 0 0 0 0 0 0 0 0 0 -0.1456 5.3594 -3.3537 H 0 0 0 0 0 0 0 0 0 -0.6065 -6.1274 6.3156 H 0 0 0 0 0 0 0 0 0 -2.3299 -5.8669 5.9550 H 0 0 0 0 0 0 0 0 0 -2.4612 -8.1290 4.9479 H 0 0 0 0 0 0 0 0 0 -0.7378 -8.3896 5.3086 H 0 0 0 0 0 0 0 0 0 0.2205 7.6688 -2.5282 H 0 0 0 0 0 0 0 0 0 1.9438 7.5489 -2.9574 H 0 0 0 0 0 0 0 0 0 0.7043 7.5159 -4.2344 H 0 0 0 0 0 0 0 0 0 -2.4852 -9.9276 8.1552 H 0 0 0 0 0 0 0 0 0 1 17 1 0 2 0 0 2 17 1 0 2 0 0 3 9 1 0 2 0 0 3 13 1 0 2 0 0 13 4 1 0 2 0 0 4 43 1 0 2 0 0 5 15 2 0 2 0 0 6 27 1 0 2 0 0 6 59 1 0 2 0 0 7 27 2 0 2 0 0 8 9 1 0 2 0 0 8 10 1 0 2 0 0 8 11 1 0 2 0 0 8 28 1 0 2 0 0 9 12 1 0 2 0 0 9 29 1 0 2 0 0 10 15 1 0 2 0 0 10 16 1 0 2 0 0 10 30 1 0 2 0 0 11 14 1 0 2 0 0 11 31 1 0 2 0 0 11 32 1 0 2 0 0 12 15 1 0 2 0 0 12 33 1 0 2 0 0 12 34 1 0 2 0 0 13 14 1 0 2 0 0 13 17 1 0 2 0 0 14 35 1 0 2 0 0 14 36 1 0 2 0 0 16 18 1 0 2 0 0 16 37 1 0 2 0 0 16 38 1 0 2 0 0 17 19 1 0 2 0 0 18 20 1 0 2 0 0 18 39 1 0 2 0 0 18 40 1 0 2 0 0 19 21 1 0 2 0 0 19 41 1 0 2 0 0 19 42 1 0 2 0 0 20 22 1 0 2 0 0 20 44 1 0 2 0 0 20 45 1 0 2 0 0 21 23 1 0 2 0 0 21 46 1 0 2 0 0 21 47 1 0 2 0 0 22 24 1 0 2 0 0 22 48 1 0 2 0 0 22 49 1 0 2 0 0 23 26 1 0 2 0 0 23 50 1 0 2 0 0 23 51 1 0 2 0 0 24 25 1 0 2 0 0 24 52 1 0 2 0 0 24 53 1 0 2 0 0 25 27 1 0 2 0 0 25 54 1 0 2 0 0 25 55 1 0 2 0 0 26 56 1 0 2 0 0 26 57 1 0 2 0 0 26 58 1 0 2 0 0 M END > LUBIPROSTONE > 944 $$$$ edesign 49 50 0 0 0 0 0 0 0 0 0 0.1415 1.5185 0.1135 O 0 0 0 0 0 0 0 0 0 -3.4441 -4.3698 -4.2159 O 0 0 0 0 0 0 0 0 0 2.5854 -1.8231 4.8068 O 0 0 0 0 0 0 0 0 0 -0.0508 -4.0777 1.6137 O 0 0 0 0 0 0 0 0 0 0.4438 0.1666 -2.3721 N 0 0 0 0 0 0 0 0 0 0.5732 -3.3079 3.5988 N 0 0 0 0 0 0 0 0 0 1.3005 -0.2758 -3.4804 C 0 0 0 0 0 0 0 0 0 0.4719 -0.3587 -4.7639 C 0 0 0 0 0 0 0 0 0 1.0596 -0.3350 -1.1363 C 0 0 0 0 0 0 0 0 0 0.2136 0.0921 0.0648 C 0 0 0 0 0 0 0 0 0 2.4416 0.7250 -3.6738 C 0 0 0 0 0 0 0 0 0 -0.5758 -1.4320 -4.6169 C 0 0 0 0 0 0 0 0 0 0.8454 -0.4225 1.3326 C 0 0 0 0 0 0 0 0 0 0.4211 -1.6195 1.8775 C 0 0 0 0 0 0 0 0 0 -1.8215 -1.1153 -4.1073 C 0 0 0 0 0 0 0 0 0 -0.2915 -2.7306 -4.9972 C 0 0 0 0 0 0 0 0 0 1.8521 0.3015 1.9446 C 0 0 0 0 0 0 0 0 0 1.0020 -2.0947 3.0441 C 0 0 0 0 0 0 0 0 0 2.4357 -0.1657 3.1075 C 0 0 0 0 0 0 0 0 0 -2.7837 -2.0973 -3.9721 C 0 0 0 0 0 0 0 0 0 -1.2503 -3.7161 -4.8639 C 0 0 0 0 0 0 0 0 0 2.0124 -1.3623 3.6631 C 0 0 0 0 0 0 0 0 0 -2.4992 -3.4020 -4.3480 C 0 0 0 0 0 0 0 0 0 0.0016 -4.2429 2.8142 C 0 0 0 0 0 0 0 0 0 -2.8569 -5.5867 -4.6810 C 0 0 0 0 0 0 0 0 0 1.7137 -1.2579 -3.2506 H 0 0 0 0 0 0 0 0 0 -0.0134 0.6002 -4.9457 H 0 0 0 0 0 0 0 0 0 1.1245 -0.6005 -5.6027 H 0 0 0 0 0 0 0 0 0 1.1147 -1.4230 -1.1735 H 0 0 0 0 0 0 0 0 0 2.0641 0.0765 -1.0380 H 0 0 0 0 0 0 0 0 0 0.5077 1.1731 -2.3401 H 0 0 0 0 0 0 0 0 0 -0.7909 -0.3194 -0.0335 H 0 0 0 0 0 0 0 0 0 3.0319 0.7841 -2.7594 H 0 0 0 0 0 0 0 0 0 3.0773 0.3968 -4.4961 H 0 0 0 0 0 0 0 0 0 2.0284 1.7071 -3.9036 H 0 0 0 0 0 0 0 0 0 -0.3628 -2.1847 1.3953 H 0 0 0 0 0 0 0 0 0 -2.0423 -0.0995 -3.8145 H 0 0 0 0 0 0 0 0 0 0.6808 -2.9745 -5.3991 H 0 0 0 0 0 0 0 0 0 2.1835 1.2342 1.5128 H 0 0 0 0 0 0 0 0 0 1.0488 1.8414 0.2005 H 0 0 0 0 0 0 0 0 0 3.2217 0.4021 3.5830 H 0 0 0 0 0 0 0 0 0 -3.7565 -1.8495 -3.5736 H 0 0 0 0 0 0 0 0 0 -1.0279 -4.7303 -5.1615 H 0 0 0 0 0 0 0 0 0 0.6877 -3.4749 4.5474 H 0 0 0 0 0 0 0 0 0 3.3375 -2.3703 4.5418 H 0 0 0 0 0 0 0 0 0 -0.4096 -5.1393 3.2544 H 0 0 0 0 0 0 0 0 0 -3.5814 -6.3963 -4.5939 H 0 0 0 0 0 0 0 0 0 -2.5630 -5.4727 -5.7244 H 0 0 0 0 0 0 0 0 0 -1.9782 -5.8192 -4.0794 H 0 0 0 0 0 0 0 0 0 10 1 1 0 2 0 0 1 40 1 0 2 0 0 2 23 1 0 2 0 0 2 25 1 0 2 0 0 3 22 1 0 2 0 0 3 45 1 0 2 0 0 4 24 2 0 2 0 0 7 5 1 0 2 0 0 5 9 1 0 2 0 0 5 31 1 0 2 0 0 6 18 1 0 2 0 0 6 24 1 0 2 0 0 6 44 1 0 2 0 0 7 8 1 0 2 0 0 7 11 1 0 2 0 0 7 26 1 0 2 0 0 8 12 1 0 2 0 0 8 27 1 0 2 0 0 8 28 1 0 2 0 0 9 10 1 0 2 0 0 9 29 1 0 2 0 0 9 30 1 0 2 0 0 10 13 1 0 2 0 0 10 32 1 0 2 0 0 11 33 1 0 2 0 0 11 34 1 0 2 0 0 11 35 1 0 2 0 0 12 15 2 0 2 0 0 12 16 1 0 2 0 0 13 14 2 0 2 0 0 13 17 1 0 2 0 0 14 18 1 0 2 0 0 14 36 1 0 2 0 0 15 20 1 0 2 0 0 15 37 1 0 2 0 0 16 21 2 0 2 0 0 16 38 1 0 2 0 0 17 19 2 0 2 0 0 17 39 1 0 2 0 0 18 22 2 0 2 0 0 19 22 1 0 2 0 0 19 41 1 0 2 0 0 20 23 2 0 2 0 0 20 42 1 0 2 0 0 21 23 1 0 2 0 0 21 43 1 0 2 0 0 24 46 1 0 2 0 0 25 47 1 0 2 0 0 25 48 1 0 2 0 0 25 49 1 0 2 0 0 M END > ARFORMOTEROL > 945 $$$$ edesign 29 32 0 0 0 0 0 0 0 0 0 -0.0178 1.4621 0.0101 N 0 0 0 0 0 0 0 0 0 -1.7971 1.0387 5.2727 N 0 0 0 0 0 0 0 0 0 -0.2375 3.2893 5.2646 N 0 0 0 0 0 0 0 0 0 0.7480 -0.5097 1.2516 C 0 0 0 0 0 0 0 0 0 2.0979 1.4274 1.2494 C 0 0 0 0 0 0 0 0 0 2.2387 -0.1099 1.0488 C 0 0 0 0 0 0 0 0 0 0.3189 0.3775 2.4128 C 0 0 0 0 0 0 0 0 0 1.1177 1.5247 2.4110 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.3648 1.9504 -0.0005 C 0 0 0 0 0 0 0 0 0 -0.6483 0.2018 3.3523 C 0 0 0 0 0 0 0 0 0 0.9466 2.4959 3.3474 C 0 0 0 0 0 0 0 0 0 -0.8537 1.1847 4.3363 C 0 0 0 0 0 0 0 0 0 -0.0453 2.3496 4.3329 C 0 0 0 0 0 0 0 0 0 -1.9664 1.9755 6.1778 C 0 0 0 0 0 0 0 0 0 -1.1715 3.1235 6.1733 C 0 0 0 0 0 0 0 0 0 0.6091 -1.5729 1.4477 H 0 0 0 0 0 0 0 0 0 3.0475 1.9258 1.4443 H 0 0 0 0 0 0 0 0 0 2.8799 -0.5559 1.8091 H 0 0 0 0 0 0 0 0 0 2.5853 -0.3526 0.0443 H 0 0 0 0 0 0 0 0 0 -1.0203 -0.3819 0.0108 H 0 0 0 0 0 0 0 0 0 0.5131 -0.3561 -0.8941 H 0 0 0 0 0 0 0 0 0 1.8709 1.5908 -0.8964 H 0 0 0 0 0 0 0 0 0 1.3659 3.0404 0.0063 H 0 0 0 0 0 0 0 0 0 -0.4341 1.7512 -0.8624 H 0 0 0 0 0 0 0 0 0 -1.2573 -0.6901 3.3424 H 0 0 0 0 0 0 0 0 0 1.5707 3.3772 3.3338 H 0 0 0 0 0 0 0 0 0 -2.7289 1.8568 6.9333 H 0 0 0 0 0 0 0 0 0 -1.3259 3.8831 6.9253 H 0 0 0 0 0 0 0 0 0 1 9 1 0 2 0 0 1 10 1 0 2 0 0 1 25 1 0 2 0 0 2 13 2 0 2 0 0 2 15 1 0 2 0 0 3 14 2 0 2 0 0 3 16 1 0 2 0 0 4 6 1 0 2 0 0 4 7 1 0 2 0 0 4 9 1 0 2 0 0 4 17 1 0 2 0 0 5 6 1 0 2 0 0 5 8 1 0 2 0 0 5 10 1 0 2 0 0 5 18 1 0 2 0 0 6 19 1 0 2 0 0 6 20 1 0 2 0 0 7 8 1 0 2 0 0 7 11 2 0 2 0 0 8 12 2 0 2 0 0 9 21 1 0 2 0 0 9 22 1 0 2 0 0 10 23 1 0 2 0 0 10 24 1 0 2 0 0 11 13 1 0 2 0 0 11 26 1 0 2 0 0 12 14 1 0 2 0 0 12 27 1 0 2 0 0 13 14 1 0 2 0 0 15 16 2 0 2 0 0 15 28 1 0 2 0 0 16 29 1 0 2 0 0 M END > VARENICLINE > 946 $$$$ edesign 59 62 0 0 0 0 0 0 0 0999 V2000 -8.3617 2.1210 0.0827 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0392 1.0899 -0.3923 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0627 -8.1586 -3.2220 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2999 2.1463 1.7233 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6547 -7.3897 -0.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8282 -4.7357 0.3706 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0731 -4.3158 1.8907 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3317 -2.5029 1.6758 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1137 -0.9394 -0.0811 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0204 -0.5272 1.3832 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5796 3.1542 -0.1220 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0433 -6.8126 0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5277 -6.2729 -1.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9552 -5.8525 1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4397 -5.3129 -0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7896 -8.2025 -0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7573 -3.9687 0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3664 -9.0314 -2.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3816 -2.8240 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 -2.0886 0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9458 -3.5920 2.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6915 -4.0231 3.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2529 -0.2779 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3753 1.2428 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5594 4.1471 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0774 0.1962 1.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1954 5.4868 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4764 2.2042 0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9002 3.7945 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1653 6.4649 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7435 5.8737 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8650 4.7780 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4976 6.1114 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1717 -7.6117 1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 -6.2702 0.7204 H 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0 20.1562 -1.3509 2.9702 C 0 0 0 0 0 0 0 0 0 14.1911 -0.5414 -1.1059 C 0 0 0 0 0 0 0 0 0 13.6762 -0.5697 1.2437 C 0 0 0 0 0 0 0 0 0 21.1600 -0.1980 2.9043 C 0 0 0 0 0 0 0 0 0 15.9469 -0.7969 0.5072 C 0 0 0 0 0 0 0 0 0 20.8959 -2.6808 2.8121 C 0 0 0 0 0 0 0 0 0 15.5310 -0.7003 -0.8138 C 0 0 0 0 0 0 0 0 0 15.0162 -0.7286 1.5350 C 0 0 0 0 0 0 0 0 0 17.8414 -1.0646 2.0380 C 0 0 0 0 0 0 0 0 0 18.3289 -1.0417 -0.1148 C 0 0 0 0 0 0 0 0 0 22.1845 -0.3488 4.0306 C 0 0 0 0 0 0 0 0 0 19.9123 -3.8372 3.0022 C 0 0 0 0 0 0 0 0 0 1.9124 -1.0477 0.0135 H 0 0 0 0 0 0 0 0 0 1.1139 -0.9891 -1.5893 H 0 0 0 0 0 0 0 0 0 1.8755 1.1918 -2.0166 H 0 0 0 0 0 0 0 0 0 1.4300 2.8969 -0.3689 H 0 0 0 0 0 0 0 0 0 1.7950 1.7905 0.9941 H 0 0 0 0 0 0 0 0 0 0.7468 -0.0747 2.0222 H 0 0 0 0 0 0 0 0 0 0.0801 -1.6151 1.4300 H 0 0 0 0 0 0 0 0 0 3.9580 -0.0667 -1.2331 H 0 0 0 0 0 0 0 0 0 3.6894 0.6284 0.3833 H 0 0 0 0 0 0 0 0 0 -1.9564 1.4168 -1.1972 H 0 0 0 0 0 0 0 0 0 -2.5504 -3.4375 -1.8029 H 0 0 0 0 0 0 0 0 0 -3.8757 0.5633 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0 0 0 0 0 0 21.6723 -0.3301 4.9925 H 0 0 0 0 0 0 0 0 0 22.7115 -1.2963 3.9179 H 0 0 0 0 0 0 0 0 0 22.8996 0.4725 3.9836 H 0 0 0 0 0 0 0 0 0 19.1228 -3.7694 2.2537 H 0 0 0 0 0 0 0 0 0 20.4393 -4.7847 2.8895 H 0 0 0 0 0 0 0 0 0 19.4741 -3.7814 3.9986 H 0 0 0 0 0 0 0 0 0 19.8347 1.0993 2.3242 H 0 0 0 0 0 0 0 0 0 1 22 1 0 2 0 0 2 28 1 0 2 0 0 3 15 1 0 2 0 0 3 18 1 0 2 0 0 4 21 1 0 2 0 0 4 27 1 0 2 0 0 43 5 1 0 2 0 0 5 93 1 0 2 0 0 6 48 2 0 2 0 0 7 8 1 0 2 0 0 7 19 1 0 2 0 0 7 26 1 0 2 0 0 8 36 2 0 2 0 0 9 29 1 0 2 0 0 9 30 1 0 2 0 0 9 33 1 0 2 0 0 10 31 1 0 2 0 0 10 32 1 0 2 0 0 10 39 1 0 2 0 0 11 26 2 0 2 0 0 11 36 1 0 2 0 0 12 14 1 0 2 0 0 12 40 1 0 2 0 0 12 48 1 0 2 0 0 13 44 1 0 2 0 0 13 48 1 0 2 0 0 13 49 1 0 2 0 0 14 49 2 0 2 0 0 15 16 1 0 2 0 0 15 19 1 0 2 0 0 15 20 1 0 2 0 0 16 17 1 0 2 0 0 16 52 1 0 2 0 0 16 53 1 0 2 0 0 17 18 1 0 2 0 0 17 21 1 0 2 0 0 17 54 1 0 2 0 0 18 55 1 0 2 0 0 18 56 1 0 2 0 0 19 57 1 0 2 0 0 19 58 1 0 2 0 0 20 22 2 0 2 0 0 20 23 1 0 2 0 0 21 59 1 0 2 0 0 21 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0.4631 O 0 0 0 0 0 0 0 0 0 0.8971 4.1738 -0.4102 O 0 0 0 0 0 0 0 0 0 -0.5470 -2.6132 0.2632 O 0 0 0 0 0 0 0 0 0 -4.6660 -2.0263 1.8122 O 0 0 0 0 0 0 0 0 0 -1.2713 -0.5341 0.4958 N 0 0 0 0 0 0 0 0 0 -2.6075 -2.3786 1.0397 N 0 0 0 0 0 0 0 0 0 2.0729 0.8522 0.9571 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.1520 -0.3885 0.9592 C 0 0 0 0 0 0 0 0 0 1.3704 1.8394 -0.0011 C 0 0 0 0 0 0 0 0 0 1.5159 3.2737 0.5112 C 0 0 0 0 0 0 0 0 0 -2.2720 0.3285 0.8519 C 0 0 0 0 0 0 0 0 0 -1.4477 -1.8646 0.5898 C 0 0 0 0 0 0 0 0 0 -3.4457 -0.1601 1.3066 C 0 0 0 0 0 0 0 0 0 -3.6162 -1.5621 1.4055 C 0 0 0 0 0 0 0 0 0 -4.5592 0.7744 1.7039 C 0 0 0 0 0 0 0 0 0 2.1457 1.2755 1.9589 H 0 0 0 0 0 0 0 0 0 0.2026 -0.3753 -1.0030 H 0 0 0 0 0 0 0 0 0 1.6861 -1.2612 0.5835 H 0 0 0 0 0 0 0 0 0 0.7676 -0.5771 1.9616 H 0 0 0 0 0 0 0 0 0 1.7827 1.7510 -1.0063 H 0 0 0 0 0 0 0 0 0 2.5735 3.5204 0.6052 H 0 0 0 0 0 0 0 0 0 1.0342 3.3624 1.4849 H 0 0 0 0 0 0 0 0 0 -2.1236 1.3951 0.7700 H 0 0 0 0 0 0 0 0 0 3.7337 -0.1507 1.0658 H 0 0 0 0 0 0 0 0 0 -2.7180 -3.3404 1.1011 H 0 0 0 0 0 0 0 0 0 1.0112 5.0642 -0.0506 H 0 0 0 0 0 0 0 0 0 -5.1903 0.9763 0.8385 H 0 0 0 0 0 0 0 0 0 -5.1572 0.3135 2.4901 H 0 0 0 0 0 0 0 0 0 -4.1355 1.7093 2.0706 H 0 0 0 0 0 0 0 0 0 1 9 1 0 2 0 0 1 11 1 0 2 0 0 8 2 1 0 2 0 0 2 26 1 0 2 0 0 3 12 1 0 2 0 0 3 28 1 0 2 0 0 4 14 2 0 2 0 0 5 16 2 0 2 0 0 9 6 1 0 2 0 0 6 13 1 0 2 0 0 6 14 1 0 2 0 0 7 14 1 0 2 0 0 7 16 1 0 2 0 0 7 27 1 0 2 0 0 8 10 1 0 2 0 0 8 11 1 0 2 0 0 8 18 1 0 2 0 0 9 10 1 0 2 0 0 9 19 1 0 2 0 0 10 20 1 0 2 0 0 10 21 1 0 2 0 0 11 12 1 0 2 0 0 11 22 1 0 2 0 0 12 23 1 0 2 0 0 12 24 1 0 2 0 0 13 15 2 0 2 0 0 13 25 1 0 2 0 0 15 16 1 0 2 0 0 15 17 1 0 2 0 0 17 29 1 0 2 0 0 17 30 1 0 2 0 0 17 31 1 0 2 0 0 M END > TELBIVUDINE > 951 $$$$ edesign 31 31 0 0 0 0 0 0 0 0 0 -0.0317 1.4390 0.0023 O 0 0 0 0 0 0 0 0 0 -1.4346 -0.5288 0.0102 C 0 0 0 0 0 0 0 0 0 -0.0028 0.0103 -0.0058 C 0 0 0 0 0 0 0 0 0 -1.4037 -2.0584 0.0016 C 0 0 0 0 0 0 0 0 0 0.7429 -2.0079 -1.2759 C 0 0 0 0 0 0 0 0 0 0.7120 -0.4782 -1.2672 C 0 0 0 0 0 0 0 0 0 -0.6889 -2.5470 -1.2598 C 0 0 0 0 0 0 0 0 0 -2.1494 -0.0402 1.2717 C 0 0 0 0 0 0 0 0 0 1.4577 -2.4964 -2.5373 C 0 0 0 0 0 0 0 0 0 -3.6186 -0.4647 1.2221 C 0 0 0 0 0 0 0 0 0 -1.4829 -0.6527 2.5052 C 0 0 0 0 0 0 0 0 0 -1.9674 -0.1712 -0.8709 H 0 0 0 0 0 0 0 0 0 0.5299 -0.3473 0.8753 H 0 0 0 0 0 0 0 0 0 -0.8709 -2.4161 0.8827 H 0 0 0 0 0 0 0 0 0 -2.4237 -2.4425 0.0130 H 0 0 0 0 0 0 0 0 0 1.2757 -2.3655 -0.3948 H 0 0 0 0 0 0 0 0 0 0.1792 -0.1206 -2.1483 H 0 0 0 0 0 0 0 0 0 1.7320 -0.0941 -1.2787 H 0 0 0 0 0 0 0 0 0 -0.6669 -3.6368 -1.2660 H 0 0 0 0 0 0 0 0 0 -1.2217 -2.1894 -2.1409 H 0 0 0 0 0 0 0 0 0 -2.0869 1.0466 1.3269 H 0 0 0 0 0 0 0 0 0 2.4777 -2.1124 -2.5487 H 0 0 0 0 0 0 0 0 0 1.4797 -3.5862 -2.5435 H 0 0 0 0 0 0 0 0 0 0.9249 -2.1388 -3.4184 H 0 0 0 0 0 0 0 0 0 -4.1488 -0.0384 2.0737 H 0 0 0 0 0 0 0 0 0 -4.0694 -0.1060 0.2968 H 0 0 0 0 0 0 0 0 0 -3.6841 -1.5520 1.2606 H 0 0 0 0 0 0 0 0 0 -0.4363 -0.3503 2.5405 H 0 0 0 0 0 0 0 0 0 -1.9922 -0.3047 3.4038 H 0 0 0 0 0 0 0 0 0 -1.5455 -1.7395 2.4500 H 0 0 0 0 0 0 0 0 0 0.8881 1.7372 -0.0083 H 0 0 0 0 0 0 0 0 0 3 1 1 0 2 0 0 1 31 1 0 2 0 0 2 3 1 0 2 0 0 2 4 1 0 2 0 0 2 8 1 0 2 0 0 2 12 1 0 2 0 0 3 6 1 0 2 0 0 3 13 1 0 2 0 0 4 7 1 0 2 0 0 4 14 1 0 2 0 0 4 15 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 9 1 0 2 0 0 5 16 1 0 2 0 0 6 17 1 0 2 0 0 6 18 1 0 2 0 0 7 19 1 0 2 0 0 7 20 1 0 2 0 0 8 10 1 0 2 0 0 8 11 1 0 2 0 0 8 21 1 0 2 0 0 9 22 1 0 2 0 0 9 23 1 0 2 0 0 9 24 1 0 2 0 0 10 25 1 0 2 0 0 10 26 1 0 2 0 0 10 27 1 0 2 0 0 11 28 1 0 2 0 0 11 29 1 0 2 0 0 11 30 1 0 2 0 0 M END > MENTHOL > 952 $$$$ edesign 44 46 0 0 0 0 0 0 0 0 0 -0.0229 1.8355 0.0121 S 0 0 0 0 0 0 0 0 0 1.3921 -1.8240 2.2338 O 0 0 0 0 0 0 0 0 0 4.6543 1.1844 1.0140 O 0 0 0 0 0 0 0 0 0 3.9109 -0.4246 -0.3058 O 0 0 0 0 0 0 0 0 0 -2.4388 -1.1720 3.1276 O 0 0 0 0 0 0 0 0 0 -3.5752 3.1464 4.2123 O 0 0 0 0 0 0 0 0 0 -3.0994 2.1796 2.2829 O 0 0 0 0 0 0 0 0 0 1.3749 -0.3291 0.4287 N 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 1.8559 3.3051 1.7735 H 0 0 0 0 0 0 0 0 0 3.2925 3.4652 0.7349 H 0 0 0 0 0 0 0 0 0 1.7573 4.2271 0.2542 H 0 0 0 0 0 0 0 0 0 -0.6754 1.2171 2.2874 H 0 0 0 0 0 0 0 0 0 -1.6357 1.2599 4.8051 H 0 0 0 0 0 0 0 0 0 5.5741 0.9703 0.8060 H 0 0 0 0 0 0 0 0 0 -2.4096 0.5583 6.8583 H 0 0 0 0 0 0 0 0 0 -4.8392 -0.1138 3.4181 H 0 0 0 0 0 0 0 0 0 -4.1173 -0.5115 8.2734 H 0 0 0 0 0 0 0 0 0 -6.5471 -1.1832 4.8332 H 0 0 0 0 0 0 0 0 0 -3.9600 3.9135 3.7666 H 0 0 0 0 0 0 0 0 0 -6.1840 -1.3863 7.2602 H 0 0 0 0 0 0 0 0 0 1 10 1 0 2 0 0 1 11 1 0 2 0 0 2 14 2 0 2 0 0 3 17 1 0 2 0 0 3 38 1 0 2 0 0 4 17 2 0 2 0 0 5 18 2 0 2 0 0 6 21 1 0 2 0 0 6 43 1 0 2 0 0 7 21 2 0 2 0 0 8 10 1 0 2 0 0 8 12 1 0 2 0 0 8 14 1 0 2 0 0 13 9 1 0 2 0 0 9 18 1 0 2 0 0 9 36 1 0 2 0 0 10 13 1 0 2 0 0 10 27 1 0 2 0 0 11 12 1 0 2 0 0 11 15 1 0 2 0 0 11 16 1 0 2 0 0 12 17 1 0 2 0 0 12 28 1 0 2 0 0 13 14 1 0 2 0 0 13 29 1 0 2 0 0 15 30 1 0 2 0 0 15 31 1 0 2 0 0 15 32 1 0 2 0 0 16 33 1 0 2 0 0 16 34 1 0 2 0 0 16 35 1 0 2 0 0 18 19 1 0 2 0 0 19 20 1 0 2 0 0 19 21 1 0 2 0 0 19 37 1 0 2 0 0 20 22 2 0 2 0 0 20 23 1 0 2 0 0 22 24 1 0 2 0 0 22 39 1 0 2 0 0 23 25 2 0 2 0 0 23 40 1 0 2 0 0 24 26 2 0 2 0 0 24 41 1 0 2 0 0 25 26 1 0 2 0 0 25 42 1 0 2 0 0 26 44 1 0 2 0 0 M END > CARBENICILLIN > DISCONTINUED > 953 $$$$ edesign 83 87 0 0 0 0 0 0 0 0999 0.6099 1.6167 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5820 0.0829 -0.0495 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0436 -0.4772 1.2205 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1879 -0.3372 -1.3660 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1700 -1.4575 1.1418 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4837 0.5590 2.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1026 -1.2335 1.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1559 -0.8714 -2.2196 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -1.0207 -1.6744 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7698 -2.7789 0.7293 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7695 -1.4542 2.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1011 -0.4291 3.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0394 -2.6930 2.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 -1.6213 -3.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4840 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0 0 0 0 0 8.7407 -11.6716 1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9422 -0.9908 0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6283 1.9520 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2661 2.0351 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0447 1.9516 0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5004 -0.1717 -0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3455 0.6862 -1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2715 1.1994 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6423 1.1138 2.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2582 -0.7128 2.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0120 -1.0523 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5291 -0.1923 -2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8159 0.1102 3.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3151 -0.8550 3.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1205 -2.7671 3.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9660 -3.1608 1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4479 -2.2640 -3.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5571 0.7976 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4681 -0.2531 -2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1154 0.7286 -2.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0429 -2.4495 -1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0977 -1.5800 -0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8312 -2.3177 -1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1666 -3.7443 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2126 -2.1102 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 -3.9208 -1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8464 -3.6926 2.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9924 -0.7107 -3.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0033 -1.7752 -5.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4386 -5.3761 0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4703 -5.5971 2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2474 -4.8078 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1950 -5.4366 0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9237 -6.5241 1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8403 -7.4841 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0354 -9.9216 -1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3717 -8.7933 -1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0034 -8.0771 1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5861 -9.4834 0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3347 -10.7874 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0182 -10.0870 2.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5038 -9.5572 1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7097 -8.1792 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4353 -7.7940 2.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2294 -9.1720 3.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4994 -11.0698 2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1542 -12.2095 2.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2246 -12.3857 1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 41 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 42 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 37 1 0 0 0 0 6 12 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 7 13 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 47 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 20 2 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 19 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 21 2 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 18 1 0 0 0 0 16 56 1 0 0 0 0 16 57 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1.1319 -2.2366 H 0 0 0 0 0 0 0 0 0 -2.9019 -5.7088 2.9940 H 0 0 0 0 0 0 0 0 0 -1.3497 -4.9464 3.4154 H 0 0 0 0 0 0 0 0 0 -2.8681 -4.0369 3.6038 H 0 0 0 0 0 0 0 0 0 0.3659 1.9059 -4.5489 H 0 0 0 0 0 0 0 0 0 1.5221 4.9182 -3.2662 H 0 0 0 0 0 0 0 0 0 -0.0841 5.6166 -3.5837 H 0 0 0 0 0 0 0 0 0 -3.9391 -3.3715 1.5815 H 0 0 0 0 0 0 0 0 0 0.8131 3.8884 -5.7151 H 0 0 0 0 0 0 0 0 0 3.7378 0.0874 0.2544 H 0 0 0 0 0 0 0 0 0 3.0310 7.5063 -5.8437 H 0 0 0 0 0 0 0 0 0 3.1109 6.2054 -4.7835 H 0 0 0 0 0 0 0 0 0 1 17 1 0 2 0 0 21 1 1 0 2 0 0 2 7 2 0 2 0 0 2 8 2 0 2 0 0 2 11 1 0 2 0 0 2 12 1 0 2 0 0 3 16 2 0 2 0 0 19 4 1 0 2 0 0 4 47 1 0 2 0 0 5 26 1 0 2 0 0 5 49 1 0 2 0 0 6 26 2 0 2 0 0 9 13 1 0 2 0 0 9 16 1 0 2 0 0 9 18 1 0 2 0 0 10 23 1 0 2 0 0 10 24 1 0 2 0 0 10 44 1 0 2 0 0 11 27 1 0 2 0 0 11 48 1 0 2 0 0 12 50 1 0 2 0 0 12 51 1 0 2 0 0 13 14 1 0 2 0 0 13 15 1 0 2 0 0 13 28 1 0 2 0 0 14 16 1 0 2 0 0 14 19 1 0 2 0 0 14 29 1 0 2 0 0 15 17 1 0 2 0 0 15 20 1 0 2 0 0 15 30 1 0 2 0 0 17 18 2 0 2 0 0 18 26 1 0 2 0 0 19 25 1 0 2 0 0 19 31 1 0 2 0 0 20 32 1 0 2 0 0 20 33 1 0 2 0 0 20 34 1 0 2 0 0 21 22 1 0 2 0 0 21 24 1 0 2 0 0 21 35 1 0 2 0 0 22 23 1 0 2 0 0 22 36 1 0 2 0 0 22 37 1 0 2 0 0 23 27 1 0 2 0 0 23 38 1 0 2 0 0 24 39 1 0 2 0 0 24 40 1 0 2 0 0 25 41 1 0 2 0 0 25 42 1 0 2 0 0 25 43 1 0 2 0 0 27 45 1 0 2 0 0 27 46 1 0 2 0 0 M END > DORIPENEM > 957 $$$$ edesign 78 82 0 0 0 0 0 0 0 0999 0.0318 1.4092 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 -0.1167 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4325 1.8521 -0.0610 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4703 -0.5871 -0.0357 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4105 3.3391 -0.0591 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9918 1.5161 -1.3973 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9687 -0.2688 1.3046 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5369 -2.0764 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8659 3.8160 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9154 3.7135 -1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 1.8605 -1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2996 2.5089 -2.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2910 -0.1100 1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9343 -2.5767 -1.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1953 -2.9422 0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6465 3.3712 -1.1687 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0682 -0.2306 0.5886 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8037 0.2173 2.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9955 -3.9429 -1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2564 -4.3083 0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0645 3.6952 -0.9941 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3280 0.3434 2.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4092 -0.8989 3.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6588 -4.8087 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8905 3.2411 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8178 4.5052 -1.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8486 0.6758 4.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9297 -0.5665 5.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5213 2.2996 1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0652 3.7698 -0.2304 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3515 5.2506 -3.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0221 4.5207 -1.2734 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4540 -0.4404 5.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3829 1.0385 1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7615 2.9864 2.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9300 -0.1365 6.5001 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0110 -1.6496 4.7905 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4845 1.8468 -0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4540 1.7300 0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 -0.4318 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5766 -0.5535 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0843 -0.0817 -0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7744 3.7412 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8159 0.4751 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3471 -0.1724 2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8885 4.9032 0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3153 3.3774 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1655 3.8539 -1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4158 4.6162 -1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9669 1.3340 -0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9533 1.5639 -2.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9889 2.8194 -3.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4076 2.0572 -2.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1973 -1.9003 -2.2815 H 0 0 0 0 0 0 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H 0 0 0 0 0 0 0 0 0 0 0 0 5.1477 3.8848 2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4945 2.3054 3.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8136 3.2582 2.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 4 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 42 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 43 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 44 1 0 0 0 0 7 13 1 0 0 0 0 7 45 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 12 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 16 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 54 1 0 0 0 0 15 20 2 0 0 0 0 15 55 1 0 0 0 0 16 21 1 0 0 0 0 16 56 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 57 1 0 0 0 0 19 24 2 0 0 0 0 19 58 1 0 0 0 0 20 24 1 0 0 0 0 20 59 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 28 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 25 29 1 0 0 0 0 25 30 2 0 0 0 0 26 31 1 0 0 0 0 26 32 2 0 0 0 0 27 33 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 33 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 34 1 0 0 0 0 29 35 1 0 0 0 0 29 69 1 0 0 0 0 30 32 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 33 36 1 0 0 0 0 33 37 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 M END > MARAVIROC > 958 $$$$ edesign 46 49 0 0 0 0 0 0 0 0 0 -0.0175 1.4396 0.0100 O 0 0 0 0 0 0 0 0 0 1.6946 -1.6365 -0.7020 O 0 0 0 0 0 0 0 0 0 3.1861 0.2837 0.2238 O 0 0 0 0 0 0 0 0 0 0.7841 4.2241 -0.1188 O 0 0 0 0 0 0 0 0 0 -2.8543 -8.8879 2.3389 O 0 0 0 0 0 0 0 0 0 -1.2718 -0.5346 -0.4899 N 0 0 0 0 0 0 0 0 0 -3.1869 -0.6476 -1.5314 N 0 0 0 0 0 0 0 0 0 -1.3867 -2.8309 0.4765 N 0 0 0 0 0 0 0 0 0 -3.2928 -4.0243 -0.0886 N 0 0 0 0 0 0 0 0 0 -1.6724 -5.0052 1.2904 N 0 0 0 0 0 0 0 0 0 -4.9924 -3.1328 -1.4572 N 0 0 0 0 0 0 0 0 0 -0.4687 -5.0576 2.0022 N 0 0 0 0 0 0 0 0 0 -0.9526 -9.0109 3.4803 N 0 0 0 0 0 0 0 0 0 1.1511 -0.3447 -0.9809 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 2.1828 0.7673 -0.6715 C 0 0 0 0 0 0 0 0 0 1.3514 1.8779 -0.0008 C 0 0 0 0 0 0 0 0 0 1.4758 3.1761 -0.8009 C 0 0 0 0 0 0 0 0 0 -1.7890 -1.7781 -0.2276 C 0 0 0 0 0 0 0 0 0 -2.1641 0.1190 -1.2876 C 0 0 0 0 0 0 0 0 0 -3.0184 -1.8373 -0.9050 C 0 0 0 0 0 0 0 0 0 -3.7740 -3.0193 -0.8112 C 0 0 0 0 0 0 0 0 0 -2.1305 -3.9211 0.5409 C 0 0 0 0 0 0 0 0 0 -2.3111 -6.1807 1.4466 C 0 0 0 0 0 0 0 0 0 -1.5206 -6.9751 2.2514 C 0 0 0 0 0 0 0 0 0 -0.3706 -6.2218 2.5819 C 0 0 0 0 0 0 0 0 0 -1.8217 -8.3500 2.6901 C 0 0 0 0 0 0 0 0 0 -1.2519 -10.3771 3.9162 C 0 0 0 0 0 0 0 0 0 0.8101 -0.2831 -2.0143 H 0 0 0 0 0 0 0 0 0 0.2185 -0.3905 0.9980 H 0 0 0 0 0 0 0 0 0 2.6382 1.1321 -1.5922 H 0 0 0 0 0 0 0 0 0 1.6983 2.0350 1.0206 H 0 0 0 0 0 0 0 0 0 1.0395 3.0364 -1.7900 H 0 0 0 0 0 0 0 0 0 2.5282 3.4411 -0.9021 H 0 0 0 0 0 0 0 0 0 2.4011 -1.7873 -1.3448 H 0 0 0 0 0 0 0 0 0 3.7981 1.0160 0.3796 H 0 0 0 0 0 0 0 0 0 -2.0402 1.1246 -1.6616 H 0 0 0 0 0 0 0 0 0 0.8870 5.0222 -0.6552 H 0 0 0 0 0 0 0 0 0 -5.5051 -3.9531 -1.3851 H 0 0 0 0 0 0 0 0 0 -5.3339 -2.3921 -1.9823 H 0 0 0 0 0 0 0 0 0 -3.2659 -6.4514 1.0206 H 0 0 0 0 0 0 0 0 0 0.4495 -6.5549 3.2006 H 0 0 0 0 0 0 0 0 0 -0.1290 -8.5818 3.7604 H 0 0 0 0 0 0 0 0 0 -0.4397 -10.7444 4.5435 H 0 0 0 0 0 0 0 0 0 -2.1813 -10.3814 4.4856 H 0 0 0 0 0 0 0 0 0 -1.3573 -11.0220 3.0438 H 0 0 0 0 0 0 0 0 0 1 15 1 0 2 0 0 1 17 1 0 2 0 0 14 2 1 0 2 0 0 2 35 1 0 2 0 0 16 3 1 0 2 0 0 3 36 1 0 2 0 0 4 18 1 0 2 0 0 4 38 1 0 2 0 0 5 27 2 0 2 0 0 15 6 1 0 2 0 0 6 19 1 0 2 0 0 6 20 1 0 2 0 0 7 20 2 0 2 0 0 7 21 1 0 2 0 0 8 19 1 0 2 0 0 8 23 2 0 2 0 0 9 22 2 0 2 0 0 9 23 1 0 2 0 0 10 12 1 0 2 0 0 10 23 1 0 2 0 0 10 24 1 0 2 0 0 11 22 1 0 2 0 0 11 39 1 0 2 0 0 11 40 1 0 2 0 0 12 26 2 0 2 0 0 13 27 1 0 2 0 0 13 28 1 0 2 0 0 13 43 1 0 2 0 0 14 15 1 0 2 0 0 14 16 1 0 2 0 0 14 29 1 0 2 0 0 15 30 1 0 2 0 0 16 17 1 0 2 0 0 16 31 1 0 2 0 0 17 18 1 0 2 0 0 17 32 1 0 2 0 0 18 33 1 0 2 0 0 18 34 1 0 2 0 0 19 21 2 0 2 0 0 20 37 1 0 2 0 0 21 22 1 0 2 0 0 24 25 2 0 2 0 0 24 41 1 0 2 0 0 25 26 1 0 2 0 0 25 27 1 0 2 0 0 26 42 1 0 2 0 0 28 44 1 0 2 0 0 28 45 1 0 2 0 0 28 46 1 0 2 0 0 M END > REGADENOSON > 959 $$$$ edesign 46 47 0 0 0 0 0 0 0 0 0 -0.4641 0.9314 0.3448 O 0 0 0 0 0 0 0 0 0 -2.0643 -0.5540 -2.3694 O 0 0 0 0 0 0 0 0 0 -3.5474 0.4987 -1.1140 O 0 0 0 0 0 0 0 0 0 -1.9832 -1.8996 -4.9347 N 0 0 0 0 0 0 0 0 0 -0.5888 -0.4881 0.2383 C 0 0 0 0 0 0 0 0 0 0.2460 -1.0161 -0.9466 C 0 0 0 0 0 0 0 0 0 0.0300 -1.1811 1.4776 C 0 0 0 0 0 0 0 0 0 1.6018 -1.4565 -0.3674 C 0 0 0 0 0 0 0 0 0 1.5437 -1.1806 1.1492 C 0 0 0 0 0 0 0 0 0 -2.0578 -0.8846 0.0773 C 0 0 0 0 0 0 0 0 0 -2.8431 -0.3971 1.2675 C 0 0 0 0 0 0 0 0 0 -2.6113 -0.2625 -1.1787 C 0 0 0 0 0 0 0 0 0 -3.5148 -1.3007 2.0695 C 0 0 0 0 0 0 0 0 0 -2.8870 0.9531 1.5606 C 0 0 0 0 0 0 0 0 0 -2.5976 0.0455 -3.5796 C 0 0 0 0 0 0 0 0 0 -4.2352 -0.8535 3.1613 C 0 0 0 0 0 0 0 0 0 -3.6073 1.4003 2.6524 C 0 0 0 0 0 0 0 0 0 -4.2835 0.4972 3.4513 C 0 0 0 0 0 0 0 0 0 -1.8003 -0.4495 -4.7880 C 0 0 0 0 0 0 0 0 0 -3.3217 -2.1006 -5.5058 C 0 0 0 0 0 0 0 0 0 -1.0197 -2.3461 -5.9497 C 0 0 0 0 0 0 0 0 0 -0.2567 -1.8661 -1.4081 H 0 0 0 0 0 0 0 0 0 0.3932 -0.2248 -1.6816 H 0 0 0 0 0 0 0 0 0 -0.1693 -0.6058 2.3817 H 0 0 0 0 0 0 0 0 0 -0.3434 -2.2003 1.5769 H 0 0 0 0 0 0 0 0 0 1.7572 -2.5202 -0.5478 H 0 0 0 0 0 0 0 0 0 2.4071 -0.8788 -0.8214 H 0 0 0 0 0 0 0 0 0 1.9832 -0.2097 1.3775 H 0 0 0 0 0 0 0 0 0 2.0539 -1.9705 1.7005 H 0 0 0 0 0 0 0 0 0 -2.1359 -1.9698 0.0102 H 0 0 0 0 0 0 0 0 0 0.4755 1.1206 0.4734 H 0 0 0 0 0 0 0 0 0 -3.4772 -2.3560 1.8429 H 0 0 0 0 0 0 0 0 0 -2.3582 1.6585 0.9368 H 0 0 0 0 0 0 0 0 0 -3.6441 -0.2370 -3.6943 H 0 0 0 0 0 0 0 0 0 -2.5194 1.1306 -3.5124 H 0 0 0 0 0 0 0 0 0 -4.7607 -1.5594 3.7874 H 0 0 0 0 0 0 0 0 0 -3.6414 2.4551 2.8816 H 0 0 0 0 0 0 0 0 0 -4.8466 0.8466 4.3041 H 0 0 0 0 0 0 0 0 0 -0.7429 -0.2297 -4.6404 H 0 0 0 0 0 0 0 0 0 -2.1539 0.0542 -5.6876 H 0 0 0 0 0 0 0 0 0 -3.3824 -1.6023 -6.4733 H 0 0 0 0 0 0 0 0 0 -3.5054 -3.1673 -5.6343 H 0 0 0 0 0 0 0 0 0 -4.0702 -1.6814 -4.8335 H 0 0 0 0 0 0 0 0 0 -1.1594 -3.4102 -6.1400 H 0 0 0 0 0 0 0 0 0 -1.1792 -1.7880 -6.8723 H 0 0 0 0 0 0 0 0 0 -0.0058 -2.1713 -5.5900 H 0 0 0 0 0 0 0 0 0 1 5 1 0 2 0 0 1 31 1 0 2 0 0 2 12 1 0 2 0 0 2 15 1 0 2 0 0 3 12 2 0 2 0 0 4 19 1 0 2 0 0 4 20 1 0 2 0 0 4 21 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 10 1 0 2 0 0 6 8 1 0 2 0 0 6 22 1 0 2 0 0 6 23 1 0 2 0 0 7 9 1 0 2 0 0 7 24 1 0 2 0 0 7 25 1 0 2 0 0 8 9 1 0 2 0 0 8 26 1 0 2 0 0 8 27 1 0 2 0 0 9 28 1 0 2 0 0 9 29 1 0 2 0 0 10 11 1 0 2 0 0 10 12 1 0 2 0 0 10 30 1 0 2 0 0 11 13 2 0 2 0 0 11 14 1 0 2 0 0 13 16 1 0 2 0 0 13 32 1 0 2 0 0 14 17 2 0 2 0 0 14 33 1 0 2 0 0 15 19 1 0 2 0 0 15 34 1 0 2 0 0 15 35 1 0 2 0 0 16 18 2 0 2 0 0 16 36 1 0 2 0 0 17 18 1 0 2 0 0 17 37 1 0 2 0 0 18 38 1 0 2 0 0 19 39 1 0 2 0 0 19 40 1 0 2 0 0 20 41 1 0 2 0 0 20 42 1 0 2 0 0 20 43 1 0 2 0 0 21 44 1 0 2 0 0 21 45 1 0 2 0 0 21 46 1 0 2 0 0 M END > CYCLOPENTOLATE > 960 $$$$ edesign 46 49 0 0 0 0 0 0 0 0 0 -0.0280 1.5161 0.0124 S 0 0 0 0 0 0 0 0 0 3.3772 -1.6138 9.9777 O 0 0 0 0 0 0 0 0 0 -0.0074 -0.0058 0.0043 O 0 0 0 0 0 0 0 0 0 1.4181 1.9907 -0.0007 O 0 0 0 0 0 0 0 0 0 -0.5722 1.9015 -1.2424 O 0 0 0 0 0 0 0 0 0 -0.5451 1.8885 1.2825 O 0 0 0 0 0 0 0 0 0 0.8690 -1.9664 7.5194 C 0 0 0 0 0 0 0 0 0 2.1390 -1.1741 7.9381 C 0 0 0 0 0 0 0 0 0 0.4065 -1.3683 6.2061 C 0 0 0 0 0 0 0 0 0 1.5003 -1.6627 5.1717 C 0 0 0 0 0 0 0 0 0 3.2527 -1.5235 6.9745 C 0 0 0 0 0 0 0 0 0 -0.0441 -1.7181 8.7265 C 0 0 0 0 0 0 0 0 0 2.8294 -1.0402 5.5741 C 0 0 0 0 0 0 0 0 0 -0.8902 -2.0114 5.7149 C 0 0 0 0 0 0 0 0 0 2.3320 -1.5520 9.3760 C 0 0 0 0 0 0 0 0 0 0.9382 -1.8429 9.9233 C 0 0 0 0 0 0 0 0 0 1.8486 0.3257 7.8547 C 0 0 0 0 0 0 0 0 0 1.0608 -1.2137 3.8089 C 0 0 0 0 0 0 0 0 0 -1.3787 -1.2302 4.4957 C 0 0 0 0 0 0 0 0 0 -0.2697 -1.0233 3.4981 C 0 0 0 0 0 0 0 0 0 2.0346 -0.9906 2.8447 C 0 0 0 0 0 0 0 0 0 -0.6222 -0.6196 2.2174 C 0 0 0 0 0 0 0 0 0 1.6858 -0.5861 1.5741 C 0 0 0 0 0 0 0 0 0 0.3480 -0.4004 1.2552 C 0 0 0 0 0 0 0 0 0 1.0915 -3.0271 7.4036 H 0 0 0 0 0 0 0 0 0 0.2776 -0.2913 6.3140 H 0 0 0 0 0 0 0 0 0 1.6363 -2.7432 5.1270 H 0 0 0 0 0 0 0 0 0 4.1726 -1.0224 7.2758 H 0 0 0 0 0 0 0 0 0 3.4058 -2.6026 6.9623 H 0 0 0 0 0 0 0 0 0 -0.4780 -0.7191 8.6845 H 0 0 0 0 0 0 0 0 0 -0.8236 -2.4777 8.7848 H 0 0 0 0 0 0 0 0 0 3.5930 -1.3241 4.8500 H 0 0 0 0 0 0 0 0 0 2.7297 0.0452 5.5835 H 0 0 0 0 0 0 0 0 0 -0.7038 -3.0486 5.4365 H 0 0 0 0 0 0 0 0 0 -1.6422 -1.9711 6.5030 H 0 0 0 0 0 0 0 0 0 0.6810 -1.1169 10.6946 H 0 0 0 0 0 0 0 0 0 0.9011 -2.8523 10.3329 H 0 0 0 0 0 0 0 0 0 0.9693 0.5595 8.4550 H 0 0 0 0 0 0 0 0 0 2.7055 0.8833 8.2328 H 0 0 0 0 0 0 0 0 0 1.6641 0.6029 6.8168 H 0 0 0 0 0 0 0 0 0 -2.1890 -1.7821 4.0193 H 0 0 0 0 0 0 0 0 0 -1.7524 -0.2591 4.8204 H 0 0 0 0 0 0 0 0 0 3.0757 -1.1357 3.0926 H 0 0 0 0 0 0 0 0 0 -1.6635 -0.4757 1.9695 H 0 0 0 0 0 0 0 0 0 2.4498 -0.4141 0.8304 H 0 0 0 0 0 0 0 0 0 1.3950 2.9574 0.0045 H 0 0 0 0 0 0 0 0 0 1 3 1 0 2 0 0 1 4 1 0 2 0 0 1 5 2 0 2 0 0 1 6 2 0 2 0 0 2 15 2 0 2 0 0 3 24 1 0 2 0 0 4 46 1 0 2 0 0 7 8 1 0 2 0 0 7 9 1 0 2 0 0 7 12 1 0 2 0 0 7 25 1 0 2 0 0 8 11 1 0 2 0 0 8 15 1 0 2 0 0 8 17 1 0 2 0 0 9 10 1 0 2 0 0 9 14 1 0 2 0 0 9 26 1 0 2 0 0 10 13 1 0 2 0 0 10 18 1 0 2 0 0 10 27 1 0 2 0 0 11 13 1 0 2 0 0 11 28 1 0 2 0 0 11 29 1 0 2 0 0 12 16 1 0 2 0 0 12 30 1 0 2 0 0 12 31 1 0 2 0 0 13 32 1 0 2 0 0 13 33 1 0 2 0 0 14 19 1 0 2 0 0 14 34 1 0 2 0 0 14 35 1 0 2 0 0 15 16 1 0 2 0 0 16 36 1 0 2 0 0 16 37 1 0 2 0 0 17 38 1 0 2 0 0 17 39 1 0 2 0 0 17 40 1 0 2 0 0 18 20 2 0 2 0 0 18 21 1 0 2 0 0 19 20 1 0 2 0 0 19 41 1 0 2 0 0 19 42 1 0 2 0 0 20 22 1 0 2 0 0 21 23 2 0 2 0 0 21 43 1 0 2 0 0 22 24 2 0 2 0 0 22 44 1 0 2 0 0 23 24 1 0 2 0 0 23 45 1 0 2 0 0 M END > ESTROPIPATE > 961 $$$$ edesign 21 22 0 0 0 0 0 0 0 0999 4.9827 -1.4619 -0.0545 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2282 -2.6442 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3412 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0204 -2.7616 -0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 -0.7090 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4614 -2.4975 -0.0355 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5198 -0.3284 -0.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 -2.1061 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2156 -0.6932 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 -2.0528 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0652 -4.2259 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4399 0.0113 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2472 -1.4230 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0639 -4.5986 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9719 -4.5572 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8071 -4.6113 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2616 -0.7049 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4949 0.6328 0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5123 0.6419 -0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8146 1.8361 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 10 2 0 0 0 0 3 11 1 0 0 0 0 3 21 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 M END > DIMENHYDRINATE > 962 $$$$ edesign 56 59 0 0 0 0 0 0 0 0999 -0.0156 0.9818 -0.9611 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0836 -0.4152 -0.6681 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5392 -0.8645 -0.5316 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5791 -1.2160 -1.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6247 -0.7205 0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2328 -0.1685 0.6235 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5838 -2.3836 -0.3897 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7317 -0.7466 -2.2744 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0964 -2.3624 -2.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7657 -1.1345 0.6404 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0916 -0.5067 1.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4363 1.2442 0.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4375 -0.2479 1.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9084 -2.7979 -0.0491 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1789 -2.9984 -1.7323 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7943 -3.0089 -3.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6406 -0.5439 3.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4385 1.2747 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0526 1.8824 1.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0667 -0.0713 3.0633 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9934 -4.5058 -1.5685 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7084 -2.4460 -3.8794 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 -4.3740 -3.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5590 -1.6311 3.9632 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 0.4065 3.5103 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3344 -5.1446 -1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4873 -5.1099 -2.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8602 -4.9400 -4.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8855 -6.3773 -3.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 -4.2426 -5.6825 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4577 -6.2182 -5.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4144 -6.9429 -4.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9714 -2.8247 -2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0633 -0.6033 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9201 1.2253 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 -0.6358 0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8877 -2.7015 0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7665 0.1448 -2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4964 -2.4408 -0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6980 2.3091 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0299 0.7998 -1.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3312 0.7378 -0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3447 1.8817 2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3228 2.9093 1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9475 1.3298 1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5587 -0.0435 3.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2729 -4.6967 -0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 -2.4176 3.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 -1.6270 4.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0896 -4.8473 -1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2331 -6.2299 -1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6358 -4.8119 -0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5675 -6.9314 -2.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 -4.4544 -5.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8186 -6.6609 -6.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7321 -7.9358 -4.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 34 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 36 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 39 1 0 0 0 0 15 21 1 0 0 0 0 15 33 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 17 25 2 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 21 47 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 32 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > DOXYCYCLINE > 963 $$$$ edesign 118120 0 0 0 0 0 0 0 0999 1.1273 0.4321 1.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4398 0.1228 1.6521 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4684 -0.8134 0.9609 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9705 1.2051 2.5831 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3709 -0.2077 0.4937 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0246 -0.5640 0.7353 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0337 -1.4364 -0.1909 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2658 2.5069 1.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0617 1.3770 3.7879 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6128 -1.7358 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6438 0.4165 0.6453 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7549 0.1311 -0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5798 0.0835 1.8818 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 -1.9081 0.5147 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4795 -2.7470 -0.2884 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1976 0.2322 3.9019 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 2.6330 3.8849 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3889 1.3690 -1.4939 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1297 -1.6759 0.1427 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0126 -2.6559 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1972 -3.5216 -1.3956 C 0 0 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0 0 0 0 0 0 0 0 0 -1.9189 -0.4977 -1.3114 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1668 3.2615 2.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0404 1.0092 -1.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8467 -2.9070 1.0316 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1203 2.5013 3.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 -3.8428 2.1041 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1580 4.4374 1.8958 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6887 -4.3992 1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2086 -4.7792 1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3607 4.3329 -0.4022 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1646 -0.3263 1.8102 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 3.1290 -1.4707 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 -1.1438 -1.6010 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3257 -2.5248 1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1691 4.5363 3.8506 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8255 -2.8011 2.4706 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -4.0873 1.8868 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4334 2.4823 4.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9778 4.1885 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2750 -3.0075 2.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4861 -1.0348 0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0836 1.8323 0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3026 -0.3476 0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5737 -0.4935 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 5.2085 1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1291 3.8161 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2870 2.6061 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1205 -1.7217 2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0680 1.2728 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 -0.9071 -1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8083 1.4187 -0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3141 1.1940 -2.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4762 -2.6994 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3141 1.5615 2.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7243 2.2921 4.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6351 -4.0257 3.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8111 5.3817 1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0366 -4.6062 2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2738 -4.9790 0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8872 -4.6716 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0680 -5.8104 1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 -6.5397 -0.7625 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9174 -0.4507 1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 2 35 1 0 0 0 0 3 23 1 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 37 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 38 1 0 0 0 0 6 19 1 0 0 0 0 6 11 1 0 0 0 0 6 39 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 7 40 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 27 1 0 0 0 0 11 30 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 13 42 1 0 0 0 0 14 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 26 1 0 0 0 0 16 20 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 21 1 0 0 0 0 18 29 1 0 0 0 0 18 48 1 0 0 0 0 19 31 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 28 1 0 0 0 0 26 33 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 28 32 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 M END > GENTAMICIN > 969 $$$$ edesign 41 43 0 0 0 0 0 0 0 0 0 0.5483 4.5273 0.0402 Cl 0 0 0 0 0 0 0 0 0 -0.0173 1.4219 0.0099 O 0 0 0 0 0 0 0 0 0 -0.0118 -0.6974 -2.3606 O 0 0 0 0 0 0 0 0 0 1.9228 -1.5249 -0.0485 O 0 0 0 0 0 0 0 0 0 -3.9499 -0.9932 -0.0216 O 0 0 0 0 0 0 0 0 0 4.4732 0.1516 -0.0618 O 0 0 0 0 0 0 0 0 0 3.4767 4.7931 0.0103 O 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -0.6589 -0.5489 1.2689 C 0 0 0 0 0 0 0 0 0 -2.1444 -0.1731 1.2528 C 0 0 0 0 0 0 0 0 0 1.4600 -0.4030 -0.0269 C 0 0 0 0 0 0 0 0 0 -0.7017 -0.5333 -1.2160 C 0 0 0 0 0 0 0 0 0 -0.5158 -2.0717 1.3074 C 0 0 0 0 0 0 0 0 0 2.1893 0.8684 -0.0231 C 0 0 0 0 0 0 0 0 0 1.2467 1.9105 0.0004 C 0 0 0 0 0 0 0 0 0 -2.7718 -0.6967 -0.0130 C 0 0 0 0 0 0 0 0 0 -2.0107 -0.8455 -1.1814 C 0 0 0 0 0 0 0 0 0 3.5651 1.1588 -0.0377 C 0 0 0 0 0 0 0 0 0 1.6954 3.2246 0.0113 C 0 0 0 0 0 0 0 0 0 3.9885 2.4745 -0.0270 C 0 0 0 0 0 0 0 0 0 3.0550 3.5034 -0.0013 C 0 0 0 0 0 0 0 0 0 -0.6800 -1.2078 -3.5443 C 0 0 0 0 0 0 0 0 0 5.7657 0.7610 -0.0715 C 0 0 0 0 0 0 0 0 0 4.9052 4.7608 -0.0071 C 0 0 0 0 0 0 0 0 0 -0.1814 -0.1130 2.1464 H 0 0 0 0 0 0 0 0 0 -2.6416 -0.6155 2.1160 H 0 0 0 0 0 0 0 0 0 -2.2463 0.9115 1.2885 H 0 0 0 0 0 0 0 0 0 0.5413 -2.3374 1.3073 H 0 0 0 0 0 0 0 0 0 -0.9874 -2.4582 2.2109 H 0 0 0 0 0 0 0 0 0 -0.9993 -2.5044 0.4316 H 0 0 0 0 0 0 0 0 0 -2.4866 -1.2199 -2.0757 H 0 0 0 0 0 0 0 0 0 5.0441 2.7026 -0.0372 H 0 0 0 0 0 0 0 0 0 -1.4928 -0.5362 -3.8208 H 0 0 0 0 0 0 0 0 0 0.0339 -1.2715 -4.3655 H 0 0 0 0 0 0 0 0 0 -1.0828 -2.1988 -3.3353 H 0 0 0 0 0 0 0 0 0 5.8636 1.3914 -0.9553 H 0 0 0 0 0 0 0 0 0 5.8871 1.3700 0.8244 H 0 0 0 0 0 0 0 0 0 6.5325 -0.0135 -0.0909 H 0 0 0 0 0 0 0 0 0 5.2673 4.2276 0.8719 H 0 0 0 0 0 0 0 0 0 5.2461 4.2504 -0.9078 H 0 0 0 0 0 0 0 0 0 5.2918 5.7799 0.0014 H 0 0 0 0 0 0 0 0 0 1 19 1 0 2 0 0 8 2 1 0 2 0 0 2 15 1 0 2 0 0 3 12 1 0 2 0 0 3 22 1 0 2 0 0 4 11 2 0 2 0 0 5 16 2 0 2 0 0 6 18 1 0 2 0 0 6 23 1 0 2 0 0 7 21 1 0 2 0 0 7 24 1 0 2 0 0 8 9 1 0 2 0 0 8 11 1 0 2 0 0 8 12 1 0 2 0 0 9 10 1 0 2 0 0 9 13 1 0 2 0 0 9 25 1 0 2 0 0 10 16 1 0 2 0 0 10 26 1 0 2 0 0 10 27 1 0 2 0 0 11 14 1 0 2 0 0 12 17 2 0 2 0 0 13 28 1 0 2 0 0 13 29 1 0 2 0 0 13 30 1 0 2 0 0 14 15 2 0 2 0 0 14 18 1 0 2 0 0 15 19 1 0 2 0 0 16 17 1 0 2 0 0 17 31 1 0 2 0 0 18 20 2 0 2 0 0 19 21 2 0 2 0 0 20 21 1 0 2 0 0 20 32 1 0 2 0 0 22 33 1 0 2 0 0 22 34 1 0 2 0 0 22 35 1 0 2 0 0 23 36 1 0 2 0 0 23 37 1 0 2 0 0 23 38 1 0 2 0 0 24 39 1 0 2 0 0 24 40 1 0 2 0 0 24 41 1 0 2 0 0 M END > GRISEOFULVIN > 970 $$$$ edesign 50 53 0 0 0 0 0 0 0 0 0 -0.2445 1.8244 -0.0825 S 0 0 0 0 0 0 0 0 0 1.5113 -1.6777 2.1499 O 0 0 0 0 0 0 0 0 0 0.9618 1.0137 3.1084 O 0 0 0 0 0 0 0 0 0 4.5124 1.4794 0.6640 O 0 0 0 0 0 0 0 0 0 3.7944 -0.2093 -0.5674 O 0 0 0 0 0 0 0 0 0 1.3025 -0.2409 0.3099 N 0 0 0 0 0 0 0 0 0 -1.0398 0.3184 2.2653 N 0 0 0 0 0 0 0 0 0 -2.4526 1.9109 3.2774 N 0 0 0 0 0 0 0 0 0 -0.1092 -0.0100 -0.0451 C 0 0 0 0 0 0 0 0 0 -0.5646 -0.6403 1.2646 C 0 0 0 0 0 0 0 0 0 2.1005 0.9581 0.5814 C 0 0 0 0 0 0 0 0 0 1.5649 2.1844 -0.2113 C 0 0 0 0 0 0 0 0 0 0.8984 -0.9781 1.3716 C 0 0 0 0 0 0 0 0 0 -2.4485 0.6271 2.5396 C 0 0 0 0 0 0 0 0 0 -0.2502 1.0480 3.0794 C 0 0 0 0 0 0 0 0 0 -1.1311 1.9163 3.9509 C 0 0 0 0 0 0 0 0 0 2.0402 2.1658 -1.6655 C 0 0 0 0 0 0 0 0 0 1.9270 3.5017 0.4776 C 0 0 0 0 0 0 0 0 0 3.5309 0.6997 0.1837 C 0 0 0 0 0 0 0 0 0 -3.2208 0.7721 1.2268 C 0 0 0 0 0 0 0 0 0 -3.0713 -0.4753 3.3985 C 0 0 0 0 0 0 0 0 0 -0.5828 3.3184 4.0197 C 0 0 0 0 0 0 0 0 0 0.0696 3.7502 5.1593 C 0 0 0 0 0 0 0 0 0 -0.7275 4.1708 2.9411 C 0 0 0 0 0 0 0 0 0 0.5725 5.0363 5.2225 C 0 0 0 0 0 0 0 0 0 -0.2246 5.4569 3.0042 C 0 0 0 0 0 0 0 0 0 0.4232 5.8904 4.1458 C 0 0 0 0 0 0 0 0 0 -0.4552 -0.5052 -0.9524 H 0 0 0 0 0 0 0 0 0 -1.2196 -1.5034 1.1457 H 0 0 0 0 0 0 0 0 0 2.0626 1.1783 1.6482 H 0 0 0 0 0 0 0 0 0 -1.2129 1.4904 4.9509 H 0 0 0 0 0 0 0 0 0 -2.4299 2.6438 2.5842 H 0 0 0 0 0 0 0 0 0 1.5163 2.9379 -2.2289 H 0 0 0 0 0 0 0 0 0 3.1130 2.3559 -1.6995 H 0 0 0 0 0 0 0 0 0 1.8300 1.1902 -2.1040 H 0 0 0 0 0 0 0 0 0 1.6382 3.4539 1.5276 H 0 0 0 0 0 0 0 0 0 3.0019 3.6669 0.4036 H 0 0 0 0 0 0 0 0 0 1.3989 4.3226 -0.0075 H 0 0 0 0 0 0 0 0 0 -3.1619 -0.1605 0.6657 H 0 0 0 0 0 0 0 0 0 -4.2644 1.0010 1.4426 H 0 0 0 0 0 0 0 0 0 -2.7862 1.5791 0.6369 H 0 0 0 0 0 0 0 0 0 -2.5312 -0.5494 4.3423 H 0 0 0 0 0 0 0 0 0 -4.1162 -0.2357 3.5956 H 0 0 0 0 0 0 0 0 0 -3.0102 -1.4263 2.8693 H 0 0 0 0 0 0 0 0 0 5.4302 1.3135 0.4088 H 0 0 0 0 0 0 0 0 0 0.1862 3.0829 6.0004 H 0 0 0 0 0 0 0 0 0 -1.2331 3.8318 2.0490 H 0 0 0 0 0 0 0 0 0 1.0816 5.3739 6.1131 H 0 0 0 0 0 0 0 0 0 -0.3373 6.1227 2.1614 H 0 0 0 0 0 0 0 0 0 0.8158 6.8953 4.1953 H 0 0 0 0 0 0 0 0 0 1 9 1 0 2 0 0 1 12 1 0 2 0 0 2 13 2 0 2 0 0 3 15 2 0 2 0 0 4 19 1 0 2 0 0 4 45 1 0 2 0 0 5 19 2 0 2 0 0 6 9 1 0 2 0 0 6 11 1 0 2 0 0 6 13 1 0 2 0 0 10 7 1 0 2 0 0 7 14 1 0 2 0 0 7 15 1 0 2 0 0 8 14 1 0 2 0 0 8 16 1 0 2 0 0 8 32 1 0 2 0 0 9 10 1 0 2 0 0 9 28 1 0 2 0 0 10 13 1 0 2 0 0 10 29 1 0 2 0 0 11 12 1 0 2 0 0 11 19 1 0 2 0 0 11 30 1 0 2 0 0 12 17 1 0 2 0 0 12 18 1 0 2 0 0 14 20 1 0 2 0 0 14 21 1 0 2 0 0 15 16 1 0 2 0 0 16 22 1 0 2 0 0 16 31 1 0 2 0 0 17 33 1 0 2 0 0 17 34 1 0 2 0 0 17 35 1 0 2 0 0 18 36 1 0 2 0 0 18 37 1 0 2 0 0 18 38 1 0 2 0 0 20 39 1 0 2 0 0 20 40 1 0 2 0 0 20 41 1 0 2 0 0 21 42 1 0 2 0 0 21 43 1 0 2 0 0 21 44 1 0 2 0 0 22 23 2 0 2 0 0 22 24 1 0 2 0 0 23 25 1 0 2 0 0 23 46 1 0 2 0 0 24 26 2 0 2 0 0 24 47 1 0 2 0 0 25 27 2 0 2 0 0 25 48 1 0 2 0 0 26 27 1 0 2 0 0 26 49 1 0 2 0 0 27 50 1 0 2 0 0 M END > HETACILLIN > DISCONTINUED > 971 $$$$ edesign 59 61 0 0 0 0 0 0 0 0999 0.1130 1.4456 0.3345 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1543 -0.0249 0.4247 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4670 1.4685 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6577 0.0102 0.6670 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5864 2.1360 1.4219 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8403 -0.3875 1.9293 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7060 1.2436 2.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2013 3.4037 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0547 -0.2590 2.0512 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3296 -0.5926 2.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5661 4.3809 1.7317 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0873 6.2848 0.4019 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0393 6.7459 0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7379 -0.8695 3.7579 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0975 5.6285 1.2125 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2617 2.3655 0.1605 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3658 3.5403 -0.3022 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1481 -0.6698 1.4424 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1703 6.6994 2.1809 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3277 -2.2697 4.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1953 -0.7355 3.8842 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0209 7.2586 0.2106 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0103 1.6311 3.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9712 1.2645 1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1674 -0.5622 -0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3311 5.3396 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1789 -2.4777 4.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0971 -3.3465 3.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2369 7.7564 0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1818 8.2805 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8026 -3.7621 5.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7207 -4.6309 4.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5748 -4.8385 4.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2462 -0.5395 -0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1304 2.3907 2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -0.1973 2.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2486 -0.1564 4.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 6.2781 2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -1.4108 3.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4348 0.1766 3.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3398 2.6694 3.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7972 0.9861 3.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1106 1.5137 4.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7385 0.8928 0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7310 0.6299 1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3456 2.2858 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0527 4.6900 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0895 4.8469 0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7301 6.2761 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5756 -1.6367 5.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9920 -3.1844 3.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 8.5643 1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7234 6.9487 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0947 8.6542 0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4287 7.4726 -0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6953 9.0882 -0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9055 -3.9246 5.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3217 -5.4722 3.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2810 -5.8420 5.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 4 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 16 2 0 0 0 0 4 9 1 0 0 0 0 4 34 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 17 2 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 18 2 0 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 13 19 2 0 0 0 0 13 22 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 37 1 0 0 0 0 15 26 1 0 0 0 0 15 38 1 0 0 0 0 20 27 2 0 0 0 0 20 28 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 29 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 31 1 0 0 0 0 27 50 1 0 0 0 0 28 32 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 33 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > BACAMPICILLIN > DISCONTINUED > 972 $$$$ edesign 43 45 0 0 0 0 0 0 0 0999 -0.0179 1.4696 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3363 1.4721 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5101 -0.0068 0.2167 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6861 2.0963 1.1542 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9701 -0.4515 1.4985 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8081 1.1817 1.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9283 -0.3731 1.5721 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 -0.7430 1.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2908 3.4054 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6331 -1.1198 3.2015 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1414 2.3680 -0.1445 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0035 -0.7727 0.8967 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6246 4.3295 1.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4752 3.6231 -0.4576 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2080 -2.5359 3.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0945 -1.0155 3.3079 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0794 1.4764 3.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0886 1.2779 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0700 -2.7760 4.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9529 -3.5948 3.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6801 -4.0750 4.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5630 -4.8938 3.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4279 -5.1339 4.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3445 -0.4762 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0762 -0.5150 -0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0489 2.2882 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -0.3494 2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1674 -0.4454 3.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0127 5.1696 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3453 -1.3737 4.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4810 -1.6534 2.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3918 2.5147 3.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8689 0.8183 3.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1707 1.3063 3.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8802 0.9700 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8496 0.6254 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4481 2.3069 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4858 -1.9488 4.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8393 -3.4072 2.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7914 -4.2626 5.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1447 -5.7210 2.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1235 -6.1487 4.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 4 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 12 2 0 0 0 0 4 8 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 29 1 0 0 0 0 14 30 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > AMPICILLIN > 973 $$$$ edesign 32 32 0 0 0 0 0 0 0 0 0 5.0414 -0.2841 -0.1268 Cl 0 0 0 0 0 0 0 0 0 5.5035 -1.5800 -2.7299 Cl 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 0.0314 1.5340 -2.3711 O 0 0 0 0 0 0 0 0 0 2.7217 -1.7573 -2.5471 O 0 0 0 0 0 0 0 0 0 2.4216 -2.9346 5.2108 O 0 5 0 0 0 0 0 0 0 3.7350 -1.2874 5.1002 O 0 0 0 0 0 0 0 0 0 2.1249 -0.0911 -1.2094 N 0 0 0 0 0 0 0 0 0 2.7839 -1.9094 4.6620 N 0 3 0 0 0 0 0 0 0 0.7182 -0.4975 -1.2568 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0.7309 -0.5033 1.2229 C 0 0 0 0 0 0 0 0 0 0.0531 0.1104 -2.4933 C 0 0 0 0 0 0 0 0 0 0.3203 -1.6674 1.8452 C 0 0 0 0 0 0 0 0 0 1.8136 0.1998 1.7172 C 0 0 0 0 0 0 0 0 0 3.0520 -0.7910 -1.8928 C 0 0 0 0 0 0 0 0 0 0.9889 -2.1253 2.9651 C 0 0 0 0 0 0 0 0 0 2.4822 -0.2581 2.8371 C 0 0 0 0 0 0 0 0 0 2.0683 -1.4193 3.4625 C 0 0 0 0 0 0 0 0 0 4.4990 -0.3729 -1.8440 C 0 0 0 0 0 0 0 0 0 0.6556 -1.5845 -1.3079 H 0 0 0 0 0 0 0 0 0 -1.0205 -0.3814 0.0098 H 0 0 0 0 0 0 0 0 0 -0.9676 -0.2627 -2.5773 H 0 0 0 0 0 0 0 0 0 0.6166 -0.1693 -3.3835 H 0 0 0 0 0 0 0 0 0 2.3891 0.6818 -0.6861 H 0 0 0 0 0 0 0 0 0 -0.5230 -2.2189 1.4566 H 0 0 0 0 0 0 0 0 0 2.1374 1.1067 1.2282 H 0 0 0 0 0 0 0 0 0 0.9045 1.7168 0.0026 H 0 0 0 0 0 0 0 0 0 0.6677 -3.0343 3.4517 H 0 0 0 0 0 0 0 0 0 3.3283 0.2911 3.2231 H 0 0 0 0 0 0 0 0 0 -0.3947 1.8765 -3.1688 H 0 0 0 0 0 0 0 0 0 4.6105 0.6055 -2.3113 H 0 0 0 0 0 0 0 0 0 1 20 1 0 2 0 0 2 20 1 0 2 0 0 11 3 1 0 2 0 0 3 28 1 0 2 0 0 4 13 1 0 2 0 0 4 31 1 0 2 0 0 5 16 2 0 2 0 0 6 9 1 0 2 0 0 7 9 2 0 2 0 0 8 10 1 0 2 0 0 8 16 1 0 2 0 0 8 25 1 0 2 0 0 9 19 1 0 2 0 0 10 11 1 0 2 0 0 10 13 1 0 2 0 0 10 21 1 0 2 0 0 11 12 1 0 2 0 0 11 22 1 0 2 0 0 12 14 2 0 2 0 0 12 15 1 0 2 0 0 13 23 1 0 2 0 0 13 24 1 0 2 0 0 14 17 1 0 2 0 0 14 26 1 0 2 0 0 15 18 2 0 2 0 0 15 27 1 0 2 0 0 16 20 1 0 2 0 0 17 19 2 0 2 0 0 17 29 1 0 2 0 0 18 19 1 0 2 0 0 18 30 1 0 2 0 0 20 32 1 0 2 0 0 M END > CHLORAMPHENICOL > 974 $$$$ edesign 79 79 0 0 0 0 0 0 0 0999 0.0652 1.2054 0.9025 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6036 -3.7370 -3.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4687 -4.1637 -1.9309 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2035 -4.7537 -1.4866 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0466 -0.2565 0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9199 -3.1737 -3.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1265 1.8011 0.9492 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 -4.4756 0.0050 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9811 1.8134 1.0410 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0119 -2.9872 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6656 -3.8065 -3.9680 O 0 0 0 0 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0 0 0 0 0 0 0 8.8547 -1.3616 4.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 30 1 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 3 13 2 0 0 0 0 4 7 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 2 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 12 24 1 0 0 0 0 14 19 2 0 0 0 0 14 23 1 0 0 0 0 16 34 1 0 0 0 0 18 25 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 43 1 0 0 0 0 25 29 2 0 0 0 0 25 44 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > NAFCILLIN > 978 $$$$ edesign 46 48 0 0 0 0 0 0 0 0999 -0.0179 1.4696 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3363 1.4721 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5101 -0.0068 0.2167 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6861 2.0963 1.1542 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9701 -0.4515 1.4985 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8081 1.1817 1.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 -0.7430 1.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9283 -0.3731 1.5721 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6232 -1.1111 3.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2908 3.4054 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1414 2.3680 -0.1445 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0057 -0.7727 0.8941 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1191 -0.1333 4.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5252 -2.4411 3.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6246 4.3295 1.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4752 3.6231 -0.4576 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0794 1.4764 3.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0886 1.2779 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0428 -3.3959 2.7693 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2139 1.1578 3.6384 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3445 -0.4762 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4155 -1.8055 5.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9231 -2.7764 4.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5114 -0.4906 5.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7465 1.8983 4.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0676 -4.6278 3.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0762 -0.5150 -0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0489 2.2882 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -0.3494 2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0127 5.1696 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3918 2.5147 3.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8689 0.8183 3.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1707 1.3063 3.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8802 0.9700 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8496 0.6254 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4481 2.3069 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7231 -2.0754 6.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8524 -3.8007 5.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8939 0.2607 5.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0772 1.8097 5.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7274 1.5025 5.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8413 2.9474 4.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -4.8545 3.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4431 -4.5395 4.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6868 -5.4290 2.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 4 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 12 2 0 0 0 0 4 9 1 0 0 0 0 4 28 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 30 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 14 21 1 0 0 0 0 14 25 1 0 0 0 0 15 20 1 0 0 0 0 15 24 2 0 0 0 0 16 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 27 1 0 0 0 0 21 26 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > METHICILLIN > DISCONTINUED > 979 $$$$ edesign 47 50 0 0 0 0 0 0 0 0999 -0.0179 1.4696 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3363 1.4721 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5101 -0.0068 0.2167 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6234 -1.1112 3.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6861 2.0963 1.1542 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9701 -0.4515 1.4985 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 -0.7430 1.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8081 1.1817 1.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3828 -1.0376 5.2490 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9283 -0.3731 1.5721 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1671 -0.2409 4.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0786 -2.1789 5.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6015 -2.3460 3.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2908 3.4054 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1414 2.3680 -0.1445 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0057 -0.7727 0.8941 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6246 4.3295 1.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4148 1.2199 4.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4752 3.6231 -0.4576 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0794 1.4764 3.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0886 1.2779 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1337 -3.6383 3.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 2.0160 5.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8473 1.8006 2.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4538 3.3746 5.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0767 3.1603 2.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8780 3.9464 4.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3445 -0.4762 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0762 -0.5150 -0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0489 2.2882 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -0.3494 2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0127 5.1696 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3918 2.5147 3.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8689 0.8183 3.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1707 1.3063 3.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8802 0.9700 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8496 0.6254 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4481 2.3069 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2416 -4.4469 3.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0865 -3.5454 2.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7348 -3.8575 2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8898 1.5707 6.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0031 1.1877 2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3039 3.9926 6.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4123 3.6113 1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0587 5.0100 3.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 29 1 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 3 16 2 0 0 0 0 4 11 1 0 0 0 0 4 30 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 14 2 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 17 2 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 32 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 14 23 1 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 18 33 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > OXACILLIN > 980 $$$$ edesign 41 43 0 0 0 0 0 0 0 0999 -0.0179 1.4696 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3363 1.4721 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5101 -0.0068 0.2167 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6861 2.0963 1.1542 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9701 -0.4515 1.4985 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8081 1.1817 1.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9283 -0.3731 1.5721 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2908 3.4054 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 -0.7430 1.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1414 2.3680 -0.1445 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6246 4.3295 1.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4752 3.6231 -0.4576 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0035 -0.7727 0.8967 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6331 -1.1198 3.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0794 1.4764 3.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0886 1.2779 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0938 -1.4906 3.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3445 -0.4762 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0544 -0.5201 3.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4727 -2.8022 2.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3942 -0.8602 3.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8126 -3.1423 2.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7734 -2.1709 3.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0762 -0.5150 -0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0489 2.2882 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -0.3494 2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0127 5.1696 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -0.2740 3.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0444 -1.9699 3.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3918 2.5147 3.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8689 0.8183 3.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1707 1.3063 3.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8802 0.9700 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8496 0.6254 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4481 2.3069 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7582 0.5040 3.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7220 -3.5613 2.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1448 -0.1018 3.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1086 -4.1671 2.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8202 -2.4365 3.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 4 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 11 2 0 0 0 0 4 8 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 12 28 1 0 0 0 0 15 18 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > PENICILLIN G > 981 $$$$ edesign 42 44 0 0 0 0 0 0 0 0 0 -0.0229 1.8355 0.0121 S 0 0 0 0 0 0 0 0 0 1.3921 -1.8240 2.2338 O 0 0 0 0 0 0 0 0 0 4.6543 1.1844 1.0140 O 0 0 0 0 0 0 0 0 0 3.9109 -0.4246 -0.3058 O 0 0 0 0 0 0 0 0 0 -2.4388 -1.1720 3.1276 O 0 0 0 0 0 0 0 0 0 -3.4632 0.3173 5.0058 O 0 0 0 0 0 0 0 0 0 1.3749 -0.3291 0.4287 N 0 0 0 0 0 0 0 0 0 -1.0398 0.3184 2.2653 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.8089 2.0890 -0.0040 C 0 0 0 0 0 0 0 0 0 2.2248 0.8120 0.7804 C 0 0 0 0 0 0 0 0 0 -0.5646 -0.6403 1.2646 C 0 0 0 0 0 0 0 0 0 0.8673 -1.0685 1.4435 C 0 0 0 0 0 0 0 0 0 2.3657 2.0803 -1.4291 C 0 0 0 0 0 0 0 0 0 2.2073 3.3632 0.7434 C 0 0 0 0 0 0 0 0 0 3.6582 0.4784 0.4562 C 0 0 0 0 0 0 0 0 0 -1.9832 -0.0483 3.1552 C 0 0 0 0 0 0 0 0 0 -2.4720 0.9379 4.1846 C 0 0 0 0 0 0 0 0 0 -3.8642 1.2494 5.9098 C 0 0 0 0 0 0 0 0 0 -4.8322 0.9326 6.8517 C 0 0 0 0 0 0 0 0 0 -3.3020 2.5177 5.8958 C 0 0 0 0 0 0 0 0 0 -5.2381 1.8820 7.7694 C 0 0 0 0 0 0 0 0 0 -3.7114 3.4635 6.8158 C 0 0 0 0 0 0 0 0 0 -4.6808 3.1472 7.7495 C 0 0 0 0 0 0 0 0 0 -0.3194 -0.4531 -0.9377 H 0 0 0 0 0 0 0 0 0 2.1383 1.0056 1.8496 H 0 0 0 0 0 0 0 0 0 -1.2612 -1.4588 1.0833 H 0 0 0 0 0 0 0 0 0 1.9215 2.8973 -1.9977 H 0 0 0 0 0 0 0 0 0 3.4479 2.2063 -1.3971 H 0 0 0 0 0 0 0 0 0 2.1243 1.1313 -1.9077 H 0 0 0 0 0 0 0 0 0 1.8559 3.3051 1.7735 H 0 0 0 0 0 0 0 0 0 3.2925 3.4652 0.7349 H 0 0 0 0 0 0 0 0 0 1.7573 4.2271 0.2542 H 0 0 0 0 0 0 0 0 0 -0.6754 1.2171 2.2874 H 0 0 0 0 0 0 0 0 0 5.5741 0.9703 0.8060 H 0 0 0 0 0 0 0 0 0 -2.9058 1.8025 3.6822 H 0 0 0 0 0 0 0 0 0 -1.6357 1.2599 4.8051 H 0 0 0 0 0 0 0 0 0 -5.2684 -0.0552 6.8672 H 0 0 0 0 0 0 0 0 0 -2.5448 2.7653 5.1667 H 0 0 0 0 0 0 0 0 0 -5.9917 1.6359 8.5029 H 0 0 0 0 0 0 0 0 0 -3.2741 4.4510 6.8053 H 0 0 0 0 0 0 0 0 0 -5.0000 3.8882 8.4674 H 0 0 0 0 0 0 0 0 0 1 9 1 0 2 0 0 1 10 1 0 2 0 0 2 13 2 0 2 0 0 3 16 1 0 2 0 0 3 35 1 0 2 0 0 4 16 2 0 2 0 0 5 17 2 0 2 0 0 6 18 1 0 2 0 0 6 19 1 0 2 0 0 7 9 1 0 2 0 0 7 11 1 0 2 0 0 7 13 1 0 2 0 0 12 8 1 0 2 0 0 8 17 1 0 2 0 0 8 34 1 0 2 0 0 9 12 1 0 2 0 0 9 25 1 0 2 0 0 10 11 1 0 2 0 0 10 14 1 0 2 0 0 10 15 1 0 2 0 0 11 16 1 0 2 0 0 11 26 1 0 2 0 0 12 13 1 0 2 0 0 12 27 1 0 2 0 0 14 28 1 0 2 0 0 14 29 1 0 2 0 0 14 30 1 0 2 0 0 15 31 1 0 2 0 0 15 32 1 0 2 0 0 15 33 1 0 2 0 0 17 18 1 0 2 0 0 18 36 1 0 2 0 0 18 37 1 0 2 0 0 19 20 2 0 2 0 0 19 21 1 0 2 0 0 20 22 1 0 2 0 0 20 38 1 0 2 0 0 21 23 2 0 2 0 0 21 39 1 0 2 0 0 22 24 2 0 2 0 0 22 40 1 0 2 0 0 23 24 1 0 2 0 0 23 41 1 0 2 0 0 24 42 1 0 2 0 0 M END > PENICILLIN V > 982 $$$$ edesign 33 33 0 0 0 0 0 0 0 0 0 -0.0173 1.4221 0.0099 O 0 0 0 0 0 0 0 0 0 2.5006 -0.3643 2.7784 O 0 0 0 0 0 0 0 0 0 0.5635 -1.9511 1.3217 O 0 0 0 0 0 0 0 0 0 2.0355 1.2494 -1.0801 O 0 0 0 0 0 0 0 0 0 -1.9095 -0.1519 -1.4693 O 0 0 0 0 0 0 0 0 0 2.7606 4.0006 2.0280 O 0 0 0 0 0 0 0 0 0 7.0423 3.3344 1.3154 O 0 0 0 0 0 0 0 0 0 3.3953 1.9957 1.3159 N 0 0 0 0 0 0 0 0 0 4.9347 3.7119 1.6820 N 0 0 0 0 0 0 0 0 0 5.8939 2.9287 1.3206 N 0 0 0 0 0 0 0 0 0 2.0093 -0.0168 1.4823 C 0 0 0 0 0 0 0 0 0 2.0140 1.5077 1.3222 C 0 0 0 0 0 0 0 0 0 0.5707 -0.5221 1.3250 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.3362 1.8721 -0.0006 C 0 0 0 0 0 0 0 0 0 -1.4227 -0.5311 -0.1803 C 0 0 0 0 0 0 0 0 0 3.6639 3.2630 1.6877 C 0 0 0 0 0 0 0 0 0 5.2267 5.0895 2.0861 C 0 0 0 0 0 0 0 0 0 2.6432 -0.4668 0.7182 H 0 0 0 0 0 0 0 0 0 1.4701 1.9629 2.1498 H 0 0 0 0 0 0 0 0 0 -0.0369 -0.1563 2.1528 H 0 0 0 0 0 0 0 0 0 0.6248 -0.3535 -0.8215 H 0 0 0 0 0 0 0 0 0 1.3573 2.9540 -0.1314 H 0 0 0 0 0 0 0 0 0 -2.0677 -0.1089 0.5903 H 0 0 0 0 0 0 0 0 0 -1.4214 -1.6179 -0.0977 H 0 0 0 0 0 0 0 0 0 4.1165 1.4067 1.0442 H 0 0 0 0 0 0 0 0 0 2.4804 -1.3294 2.8355 H 0 0 0 0 0 0 0 0 0 -0.3582 -2.2257 1.2210 H 0 0 0 0 0 0 0 0 0 1.5810 1.5079 -1.8936 H 0 0 0 0 0 0 0 0 0 -2.8075 -0.5028 -1.5432 H 0 0 0 0 0 0 0 0 0 4.2986 5.5937 2.3551 H 0 0 0 0 0 0 0 0 0 5.8980 5.0816 2.9448 H 0 0 0 0 0 0 0 0 0 5.7009 5.6180 1.2591 H 0 0 0 0 0 0 0 0 0 1 14 1 0 2 0 0 1 15 1 0 2 0 0 11 2 1 0 2 0 0 2 27 1 0 2 0 0 13 3 1 0 2 0 0 3 28 1 0 2 0 0 15 4 1 0 2 0 0 4 29 1 0 2 0 0 5 16 1 0 2 0 0 5 30 1 0 2 0 0 6 17 2 0 2 0 0 7 10 2 0 2 0 0 12 8 1 0 2 0 0 8 17 1 0 2 0 0 8 26 1 0 2 0 0 9 10 1 0 2 0 0 9 17 1 0 2 0 0 9 18 1 0 2 0 0 11 12 1 0 2 0 0 11 13 1 0 2 0 0 11 19 1 0 2 0 0 12 15 1 0 2 0 0 12 20 1 0 2 0 0 13 14 1 0 2 0 0 13 21 1 0 2 0 0 14 16 1 0 2 0 0 14 22 1 0 2 0 0 15 23 1 0 2 0 0 16 24 1 0 2 0 0 16 25 1 0 2 0 0 18 31 1 0 2 0 0 18 32 1 0 2 0 0 18 33 1 0 2 0 0 M END > STREPTOZOCIN > 983 $$$$ edesign 60 61 0 0 0 0 0 0 0 0 0 3.7141 -1.9189 1.5219 Cl 0 0 0 0 0 0 0 0 0 -0.2354 1.7218 -0.1164 S 0 0 0 0 0 0 0 0 0 0.4061 -0.4869 1.2084 O 0 0 0 0 0 0 0 0 0 -0.4143 -4.0538 1.0078 O 0 0 0 0 0 0 0 0 0 -0.6240 -2.6602 -1.3801 O 0 0 0 0 0 0 0 0 0 -2.3716 -0.2745 0.7853 O 0 0 0 0 0 0 0 0 0 2.1125 -3.5753 -2.3157 O 0 0 0 0 0 0 0 0 0 2.2211 -6.2231 -2.7298 N 0 0 0 0 0 0 0 0 0 1.8017 -3.6386 -0.1199 N 0 0 0 0 0 0 0 0 0 4.2787 -7.1429 -1.9136 C 0 0 0 0 0 0 0 0 0 2.3753 -5.7100 -1.3442 C 0 0 0 0 0 0 0 0 0 3.8532 -5.9824 -0.9907 C 0 0 0 0 0 0 0 0 0 3.0222 -7.4741 -2.7470 C 0 0 0 0 0 0 0 0 0 0.6558 -1.8899 1.1492 C 0 0 0 0 0 0 0 0 0 1.5217 -2.2013 -0.0732 C 0 0 0 0 0 0 0 0 0 -0.6691 -2.6481 1.0406 C 0 0 0 0 0 0 0 0 0 4.6998 -8.3562 -1.0820 C 0 0 0 0 0 0 0 0 0 -1.3819 -2.2259 -0.2492 C 0 0 0 0 0 0 0 0 0 2.0873 -4.2315 -1.2961 C 0 0 0 0 0 0 0 0 0 -1.5010 -0.6977 -0.2659 C 0 0 0 0 0 0 0 0 0 -0.1131 -0.0871 -0.0584 C 0 0 0 0 0 0 0 0 0 2.8383 -1.4281 0.0242 C 0 0 0 0 0 0 0 0 0 0.8147 -6.6202 -2.8788 C 0 0 0 0 0 0 0 0 0 5.2348 -9.4493 -2.0093 C 0 0 0 0 0 0 0 0 0 3.7042 -1.7395 -1.1982 C 0 0 0 0 0 0 0 0 0 5.6559 -10.6625 -1.1777 C 0 0 0 0 0 0 0 0 0 1.5253 2.1550 -0.1706 C 0 0 0 0 0 0 0 0 0 5.0936 -6.8287 -2.5658 H 0 0 0 0 0 0 0 0 0 1.7161 -6.2489 -0.6637 H 0 0 0 0 0 0 0 0 0 3.9443 -6.2771 0.0547 H 0 0 0 0 0 0 0 0 0 4.4592 -5.0985 -1.1899 H 0 0 0 0 0 0 0 0 0 2.4642 -8.2891 -2.2860 H 0 0 0 0 0 0 0 0 0 3.3008 -7.7330 -3.7685 H 0 0 0 0 0 0 0 0 0 1.1785 -2.2034 2.0528 H 0 0 0 0 0 0 0 0 0 0.9922 -1.9047 -0.9786 H 0 0 0 0 0 0 0 0 0 -1.2964 -2.4112 1.8999 H 0 0 0 0 0 0 0 0 0 5.4794 -8.0622 -0.3793 H 0 0 0 0 0 0 0 0 0 3.8390 -8.7359 -0.5316 H 0 0 0 0 0 0 0 0 0 -2.3754 -2.6730 -0.2812 H 0 0 0 0 0 0 0 0 0 -1.9037 -0.3738 -1.2256 H 0 0 0 0 0 0 0 0 0 1.7815 -4.1634 0.6956 H 0 0 0 0 0 0 0 0 0 0.5546 -0.4306 -0.8485 H 0 0 0 0 0 0 0 0 0 2.6300 -0.3588 0.0590 H 0 0 0 0 0 0 0 0 0 0.1732 -5.7549 -2.7121 H 0 0 0 0 0 0 0 0 0 0.6507 -7.0057 -3.8851 H 0 0 0 0 0 0 0 0 0 0.5767 -7.3948 -2.1498 H 0 0 0 0 0 0 0 0 0 4.4552 -9.7433 -2.7120 H 0 0 0 0 0 0 0 0 0 6.0956 -9.0696 -2.5597 H 0 0 0 0 0 0 0 0 0 3.9126 -2.8089 -1.2330 H 0 0 0 0 0 0 0 0 0 3.1748 -1.4429 -2.1036 H 0 0 0 0 0 0 0 0 0 4.6423 -1.1887 -1.1288 H 0 0 0 0 0 0 0 0 0 -1.2735 -4.4921 0.9392 H 0 0 0 0 0 0 0 0 0 -1.1075 -2.3742 -2.1672 H 0 0 0 0 0 0 0 0 0 4.7950 -11.0422 -0.6273 H 0 0 0 0 0 0 0 0 0 6.0370 -11.4412 -1.8383 H 0 0 0 0 0 0 0 0 0 6.4355 -10.3685 -0.4750 H 0 0 0 0 0 0 0 0 0 -2.4180 0.6903 0.7384 H 0 0 0 0 0 0 0 0 0 1.6317 3.2391 -0.2093 H 0 0 0 0 0 0 0 0 0 2.0211 1.7729 0.7218 H 0 0 0 0 0 0 0 0 0 1.9811 1.7132 -1.0567 H 0 0 0 0 0 0 0 0 0 22 1 1 0 2 0 0 21 2 1 0 2 0 0 2 27 1 0 2 0 0 3 14 1 0 2 0 0 3 21 1 0 2 0 0 16 4 1 0 2 0 0 4 52 1 0 2 0 0 18 5 1 0 2 0 0 5 53 1 0 2 0 0 20 6 1 0 2 0 0 6 57 1 0 2 0 0 7 19 2 0 2 0 0 8 11 1 0 2 0 0 8 13 1 0 2 0 0 8 23 1 0 2 0 0 9 15 1 0 2 0 0 9 19 1 0 2 0 0 9 41 1 0 2 0 0 10 12 1 0 2 0 0 10 13 1 0 2 0 0 10 17 1 0 2 0 0 10 28 1 0 2 0 0 11 12 1 0 2 0 0 11 19 1 0 2 0 0 11 29 1 0 2 0 0 12 30 1 0 2 0 0 12 31 1 0 2 0 0 13 32 1 0 2 0 0 13 33 1 0 2 0 0 14 15 1 0 2 0 0 14 16 1 0 2 0 0 14 34 1 0 2 0 0 15 22 1 0 2 0 0 15 35 1 0 2 0 0 16 18 1 0 2 0 0 16 36 1 0 2 0 0 17 24 1 0 2 0 0 17 37 1 0 2 0 0 17 38 1 0 2 0 0 18 20 1 0 2 0 0 18 39 1 0 2 0 0 20 21 1 0 2 0 0 20 40 1 0 2 0 0 21 42 1 0 2 0 0 22 25 1 0 2 0 0 22 43 1 0 2 0 0 23 44 1 0 2 0 0 23 45 1 0 2 0 0 23 46 1 0 2 0 0 24 26 1 0 2 0 0 24 47 1 0 2 0 0 24 48 1 0 2 0 0 25 49 1 0 2 0 0 25 50 1 0 2 0 0 25 51 1 0 2 0 0 26 54 1 0 2 0 0 26 55 1 0 2 0 0 26 56 1 0 2 0 0 27 58 1 0 2 0 0 27 59 1 0 2 0 0 27 60 1 0 2 0 0 M END > CLINDAMYCIN > 984 $$$$ edesign 64 66 0 0 0 0 0 0 0 0999 0.1098 2.5178 -0.5171 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1490 0.7360 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0067 -0.0216 -1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0003 0.4390 -1.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8941 2.7778 -0.7734 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3057 1.8099 -1.8392 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8672 2.7455 -2.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2582 3.8589 -1.7868 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0960 4.4952 -2.4116 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1977 5.7434 -2.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 6.4347 -3.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5777 2.7142 -3.6049 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7077 -1.4927 -1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7745 -0.4760 -2.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8213 -1.1543 -2.2226 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 -0.6187 -3.9002 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6883 -1.0984 -3.6833 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3926 -0.3281 -4.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3316 0.4768 -5.2753 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0124 1.3083 -6.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8598 2.5815 -6.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6676 -1.9478 -3.0959 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8313 -2.1208 0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6498 -3.5226 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3348 -3.0611 -2.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2781 -0.3592 -5.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3120 0.5380 -7.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2766 6.3019 -2.9337 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0651 7.6845 -3.7891 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3159 8.3483 -3.7992 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4078 4.4744 -3.0416 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2885 5.7062 -3.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3684 6.2892 -4.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5847 4.9890 -3.9805 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5451 3.8111 -3.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8519 2.5376 -2.6796 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0695 9.6869 -4.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 2.7682 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 4.5789 -1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5295 0.5832 0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8671 0.3450 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2532 4.0181 -2.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3079 -1.6249 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4127 -1.9455 -1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9557 1.5741 -6.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9166 2.3156 -6.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6203 3.2056 -7.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6464 3.1302 -5.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0613 -2.3879 -3.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3014 -3.6945 -0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4623 -3.9059 -0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6501 -4.0367 0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5706 -3.6459 -1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9001 -3.7091 -2.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0091 -2.6215 -1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7083 -0.3691 -7.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0725 1.1621 -8.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3688 0.2721 -7.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4601 7.2656 -4.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7417 2.1764 -2.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1770 2.0069 -2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6325 9.6698 -5.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 10.1722 -3.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0086 10.2398 -4.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 28 2 0 0 0 0 11 32 1 0 0 0 0 11 29 2 0 0 0 0 13 23 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 22 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 26 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 29 30 1 0 0 0 0 30 37 1 0 0 0 0 31 32 1 0 0 0 0 31 35 2 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > CEFPODOXIME PROXETIL > 985 $$$$ edesign 47 50 0 0 0 0 0 0 0 0999 -0.0179 1.4696 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3363 1.4721 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5101 -0.0068 0.2167 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6233 -1.1112 3.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1671 -0.2409 4.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6861 2.0963 1.1542 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9701 -0.4515 1.4985 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 -0.7430 1.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3840 -1.0378 5.2487 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8081 1.1817 1.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9283 -0.3731 1.5721 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 1.2198 4.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 -2.1798 5.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6128 -2.3481 3.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2908 3.4054 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1414 2.3680 -0.1445 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0057 -0.7727 0.8941 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9357 1.8942 5.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6246 4.3295 1.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4752 3.6231 -0.4576 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2981 1.0257 6.7274 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0794 1.4764 3.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0886 1.2779 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1311 1.9231 2.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3445 -0.4762 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1507 -3.6415 3.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1639 3.2551 5.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3632 3.2820 2.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8760 3.9474 4.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0762 -0.5150 -0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0489 2.2882 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -0.3494 2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0127 5.1696 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3918 2.5147 3.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8689 0.8183 3.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1707 1.3063 3.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8802 0.9700 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8496 0.6254 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4481 2.3069 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 1.4053 2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2564 -4.4497 3.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1047 -3.5506 2.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7567 -3.8596 2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5676 3.7790 6.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1445 3.8275 2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0559 5.0111 3.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 17 2 0 0 0 0 4 12 1 0 0 0 0 4 31 1 0 0 0 0 5 9 1 0 0 0 0 5 6 1 0 0 0 0 5 15 2 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 18 2 0 0 0 0 10 14 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 33 1 0 0 0 0 13 19 2 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 15 27 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 19 22 1 0 0 0 0 19 28 1 0 0 0 0 20 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 29 2 0 0 0 0 25 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 30 2 0 0 0 0 28 45 1 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 M END > CLOXACILLIN > DISCONTINUED > 986 $$$$ edesign 56 59 0 0 0 0 0 0 0 0999 0.1284 1.1476 0.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0532 -0.2645 0.6275 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5373 -0.6231 0.5405 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6935 -0.9890 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4703 -0.7527 1.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6858 -2.1412 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3288 -0.0073 1.6778 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9274 -0.5503 -0.7793 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2103 -2.0393 -1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5758 -1.2459 2.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3822 -0.6173 3.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1529 -2.6341 -0.8507 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4144 1.4441 1.4675 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7010 -0.2687 3.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9976 -2.6146 -2.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1843 -0.8326 4.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0762 -4.1597 -0.8424 C 0 0 2 0 0 0 0 0 0 0 0 0 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1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0612 0.3724 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4160 2.7204 0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 1.1839 -0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2697 1.2050 0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4721 1.9176 3.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3471 3.0480 2.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0348 1.4444 2.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0557 -0.2635 4.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5888 -2.6790 4.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2271 -2.0814 6.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0917 -4.4072 -1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4352 -5.8260 -0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9407 -4.3900 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2646 -5.5541 0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6461 -6.4185 -2.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9737 -3.9506 -4.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1837 -5.9401 -5.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6101 -7.2514 -4.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 34 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 2 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 22 27 1 0 0 0 0 22 28 2 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 2 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > TETRACYCLINE > 987 $$$$ edesign 34 34 0 0 0 0 0 0 0 0 0 -0.9465 -0.2494 0.2489 O 0 0 0 0 0 0 0 0 0 3.7479 -0.6187 -0.2836 O 0 0 0 0 0 0 0 0 0 1.6916 3.2836 -0.0312 O 0 0 0 0 0 0 0 0 0 0.3740 1.5467 0.1086 N 0 0 0 0 0 0 0 0 0 2.7229 1.3619 -0.1574 N 0 0 0 0 0 0 0 0 0 1.3810 -0.6865 -0.0160 C 0 0 0 0 0 0 0 0 0 1.4492 -1.5911 1.2161 C 0 0 0 0 0 0 0 0 0 0.2067 -2.4827 1.2635 C 0 0 0 0 0 0 0 0 0 1.1747 -1.5752 -1.2442 C 0 0 0 0 0 0 0 0 0 0.1675 0.2128 0.1252 C 0 0 0 0 0 0 0 0 0 2.7195 0.0120 -0.1638 C 0 0 0 0 0 0 0 0 0 1.5070 -0.7293 2.4790 C 0 0 0 0 0 0 0 0 0 0.3331 -3.4724 2.4234 C 0 0 0 0 0 0 0 0 0 1.1015 -0.7024 -2.4987 C 0 0 0 0 0 0 0 0 0 1.5969 2.0725 -0.0266 C 0 0 0 0 0 0 0 0 0 -0.9094 -4.3639 2.4709 C 0 0 0 0 0 0 0 0 0 2.3417 -2.2143 1.1603 H 0 0 0 0 0 0 0 0 0 -0.6790 -1.8642 1.4085 H 0 0 0 0 0 0 0 0 0 0.1171 -3.0313 0.3259 H 0 0 0 0 0 0 0 0 0 2.0090 -2.2708 -1.3337 H 0 0 0 0 0 0 0 0 0 0.2454 -2.1345 -1.1360 H 0 0 0 0 0 0 0 0 0 1.6621 -1.3685 3.3482 H 0 0 0 0 0 0 0 0 0 2.3309 -0.0204 2.3976 H 0 0 0 0 0 0 0 0 0 0.5692 -0.1852 2.5908 H 0 0 0 0 0 0 0 0 0 1.2188 -4.0909 2.2784 H 0 0 0 0 0 0 0 0 0 0.4227 -2.9237 3.3610 H 0 0 0 0 0 0 0 0 0 0.9545 -1.3356 -3.3737 H 0 0 0 0 0 0 0 0 0 0.2671 -0.0068 -2.4093 H 0 0 0 0 0 0 0 0 0 2.0308 -0.1432 -2.6069 H 0 0 0 0 0 0 0 0 0 -0.3873 2.1418 0.1931 H 0 0 0 0 0 0 0 0 0 3.5670 1.8307 -0.2502 H 0 0 0 0 0 0 0 0 0 -1.7951 -3.7454 2.6159 H 0 0 0 0 0 0 0 0 0 -0.9989 -4.9126 1.5333 H 0 0 0 0 0 0 0 0 0 -0.8193 -5.0690 3.2972 H 0 0 0 0 0 0 0 0 0 1 10 2 0 2 0 0 2 11 2 0 2 0 0 3 15 2 0 2 0 0 4 10 1 0 2 0 0 4 15 1 0 2 0 0 4 30 1 0 2 0 0 5 11 1 0 2 0 0 5 15 1 0 2 0 0 5 31 1 0 2 0 0 6 7 1 0 2 0 0 6 9 1 0 2 0 0 6 10 1 0 2 0 0 6 11 1 0 2 0 0 7 8 1 0 2 0 0 7 12 1 0 2 0 0 7 17 1 0 2 0 0 8 13 1 0 2 0 0 8 18 1 0 2 0 0 8 19 1 0 2 0 0 9 14 1 0 2 0 0 9 20 1 0 2 0 0 9 21 1 0 2 0 0 12 22 1 0 2 0 0 12 23 1 0 2 0 0 12 24 1 0 2 0 0 13 16 1 0 2 0 0 13 25 1 0 2 0 0 13 26 1 0 2 0 0 14 27 1 0 2 0 0 14 28 1 0 2 0 0 14 29 1 0 2 0 0 16 32 1 0 2 0 0 16 33 1 0 2 0 0 16 34 1 0 2 0 0 M END > PENTOBARBITAL > 988 $$$$ edesign 47 49 0 0 0 0 0 0 0 0 0 -0.0434 1.8161 0.0300 S 0 0 0 0 0 0 0 0 0 -0.0916 -1.8991 2.7206 O 0 0 0 0 0 0 0 0 0 4.1156 3.0410 0.5802 O 0 0 0 0 0 0 0 0 0 4.3249 -0.1320 2.5616 O 0 0 0 0 0 0 0 0 0 -3.8043 -1.0334 1.5381 O 0 0 0 0 0 0 0 0 0 2.6625 -1.5183 3.0567 O 0 0 0 0 0 0 0 0 0 6.1024 3.2605 1.5225 O 0 0 0 0 0 0 0 0 0 0.8543 -0.3685 1.2538 N 0 0 0 0 0 0 0 0 0 -2.0987 0.3854 1.5443 N 0 0 0 0 0 0 0 0 0 -5.4301 0.3980 3.0780 N 0 0 0 0 0 0 0 0 0 -0.0584 -0.0026 0.1395 C 0 0 0 0 0 0 0 0 0 -1.2172 -0.6019 0.9162 C 0 0 0 0 0 0 0 0 0 -0.1046 -1.1004 1.8079 C 0 0 0 0 0 0 0 0 0 2.1399 0.1371 1.4988 C 0 0 0 0 0 0 0 0 0 2.5204 1.2524 0.8871 C 0 0 0 0 0 0 0 0 0 1.7511 2.0592 -0.1045 C 0 0 0 0 0 0 0 0 0 3.8940 1.7647 1.2361 C 0 0 0 0 0 0 0 0 0 -3.3806 0.0688 1.8147 C 0 0 0 0 0 0 0 0 0 3.0543 -0.5592 2.4218 C 0 0 0 0 0 0 0 0 0 -4.2874 1.0843 2.4608 C 0 0 0 0 0 0 0 0 0 -4.7856 2.0495 1.4161 C 0 0 0 0 0 0 0 0 0 -4.1949 3.2925 1.2858 C 0 0 0 0 0 0 0 0 0 -5.8295 1.6897 0.5844 C 0 0 0 0 0 0 0 0 0 5.2368 3.7366 0.8268 C 0 0 0 0 0 0 0 0 0 -4.6519 4.1779 0.3276 C 0 0 0 0 0 0 0 0 0 -6.2864 2.5750 -0.3738 C 0 0 0 0 0 0 0 0 0 -5.6993 3.8201 -0.5006 C 0 0 0 0 0 0 0 0 0 5.4161 5.1112 0.2358 C 0 0 0 0 0 0 0 0 0 0.1621 -0.4965 -0.8068 H 0 0 0 0 0 0 0 0 0 -1.7556 -1.3875 0.3859 H 0 0 0 0 0 0 0 0 0 -1.7599 1.2669 1.7655 H 0 0 0 0 0 0 0 0 0 2.0695 1.7789 -1.1085 H 0 0 0 0 0 0 0 0 0 1.9754 3.1144 0.0513 H 0 0 0 0 0 0 0 0 0 4.6447 1.0489 0.9013 H 0 0 0 0 0 0 0 0 0 3.9703 1.8930 2.3158 H 0 0 0 0 0 0 0 0 0 -3.7350 1.6301 3.2257 H 0 0 0 0 0 0 0 0 0 -6.0583 1.1169 3.4045 H 0 0 0 0 0 0 0 0 0 -5.9094 -0.0911 2.3369 H 0 0 0 0 0 0 0 0 0 4.9450 -0.6308 3.1109 H 0 0 0 0 0 0 0 0 0 -3.3766 3.5721 1.9328 H 0 0 0 0 0 0 0 0 0 -6.2878 0.7168 0.6831 H 0 0 0 0 0 0 0 0 0 -4.1909 5.1493 0.2262 H 0 0 0 0 0 0 0 0 0 -7.1018 2.2938 -1.0238 H 0 0 0 0 0 0 0 0 0 -6.0565 4.5119 -1.2490 H 0 0 0 0 0 0 0 0 0 5.1013 5.8621 0.9604 H 0 0 0 0 0 0 0 0 0 6.4658 5.2652 -0.0142 H 0 0 0 0 0 0 0 0 0 4.8109 5.2006 -0.6663 H 0 0 0 0 0 0 0 0 0 1 11 1 0 2 0 0 1 16 1 0 2 0 0 2 13 2 0 2 0 0 3 17 1 0 2 0 0 3 24 1 0 2 0 0 4 19 1 0 2 0 0 4 39 1 0 2 0 0 5 18 2 0 2 0 0 6 19 2 0 2 0 0 7 24 2 0 2 0 0 8 11 1 0 2 0 0 8 13 1 0 2 0 0 8 14 1 0 2 0 0 12 9 1 0 2 0 0 9 18 1 0 2 0 0 9 31 1 0 2 0 0 20 10 1 0 2 0 0 10 37 1 0 2 0 0 10 38 1 0 2 0 0 11 12 1 0 2 0 0 11 29 1 0 2 0 0 12 13 1 0 2 0 0 12 30 1 0 2 0 0 14 15 2 0 2 0 0 14 19 1 0 2 0 0 15 16 1 0 2 0 0 15 17 1 0 2 0 0 16 32 1 0 2 0 0 16 33 1 0 2 0 0 17 34 1 0 2 0 0 17 35 1 0 2 0 0 18 20 1 0 2 0 0 20 21 1 0 2 0 0 20 36 1 0 2 0 0 21 22 2 0 2 0 0 21 23 1 0 2 0 0 22 25 1 0 2 0 0 22 40 1 0 2 0 0 23 26 2 0 2 0 0 23 41 1 0 2 0 0 24 28 1 0 2 0 0 25 27 2 0 2 0 0 25 42 1 0 2 0 0 26 27 1 0 2 0 0 26 43 1 0 2 0 0 27 44 1 0 2 0 0 28 45 1 0 2 0 0 28 46 1 0 2 0 0 28 47 1 0 2 0 0 M END > CEPHALOGLYCIN > DISCONTINUED > 989 $$$$ edesign 140142 0 0 0 0 0 0 0 0999 1.4612 0.6097 -3.0055 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3493 -0.8422 -2.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8588 1.0065 -3.0067 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6186 0.7285 -4.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1156 0.1902 -5.0388 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0773 1.0952 -4.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9352 -0.1009 -4.4847 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1528 -1.0035 -3.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3101 -0.8317 -5.5368 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9868 -2.4690 -3.6731 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6820 -3.3658 -2.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5964 -2.7913 -3.7205 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8580 -4.7626 -3.2419 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5298 -5.6751 -2.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5857 -5.2919 -3.6115 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4955 -6.6307 -1.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2097 -7.7396 -0.8452 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6753 -7.7916 0.5947 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6132 -7.4813 -0.8048 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7852 -7.7628 1.4936 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8688 -9.0772 0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7010 -9.3971 2.2675 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8012 -10.3695 2.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7895 -8.1924 3.0275 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4256 -10.0071 2.4700 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6221 -10.7157 4.1730 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1923 -11.1927 4.4282 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1969 -10.1641 3.8688 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5352 -11.7562 4.5315 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9853 -11.3540 5.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1320 -10.7111 6.4757 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7488 -12.2119 6.6062 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7780 -10.6661 4.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7473 -9.9271 3.3025 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9442 -8.9775 4.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8629 -10.8831 2.7092 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1527 -12.7923 -0.7695 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7884 -12.0974 -0.8427 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2757 -11.8718 0.5842 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3447 -11.1259 1.3860 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5346 -11.9098 1.4511 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 -11.9768 0.1348 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0083 -13.1327 1.2011 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4554 -12.6444 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9921 -14.1056 -0.2295 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9297 -10.8047 -1.5259 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 -8.1796 3.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7627 -7.2343 4.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5807 -6.4248 3.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4018 -5.4409 4.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0660 -4.6453 3.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9414 -3.5519 3.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4716 -2.8014 2.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3829 -1.6451 3.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6204 -0.8602 1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4374 0.0193 1.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2115 0.4038 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0536 1.2614 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8234 1.6180 -1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6389 2.4818 -1.6705 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1420 3.7640 -2.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7315 1.7262 -2.6433 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6212 2.4790 -3.8588 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6587 1.5042 -2.0567 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5612 0.8035 -0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 0.6933 -4.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7543 -0.9275 -1.5233 H 0 0 0 0 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0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 M END > CLIOQUINOL > DISCONTINUED > 991 $$$$ edesign 53 56 0 0 0 0 0 0 0 0999 0.0642 1.0537 0.3935 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1559 -0.3505 0.5411 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6534 -0.6620 0.5382 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5070 -1.1093 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4228 -0.8453 1.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3616 -0.0094 1.7098 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8499 -2.1756 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7332 -0.7116 -0.9712 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0442 -2.1520 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 -1.3703 1.8878 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3612 -0.6777 3.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4047 1.4428 1.4921 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 -0.2859 3.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 -2.7019 -0.8419 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6659 -2.7641 -2.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2681 -0.9069 4.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3209 1.6739 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0389 2.0291 2.6803 C 0 0 0 0 0 0 0 0 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0 2 0 0 26 44 1 0 2 0 0 M END > CARBENICILLIN > DISCONTINUED > 994 $$$$ edesign 31 33 0 0 0 0 0 0 0 0999 -0.0184 1.5028 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1280 -0.4947 -1.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0512 2.2103 0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 2.2235 0.0194 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6186 -1.5406 -1.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3093 -0.4934 0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 3.6406 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0436 0.1463 -2.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8288 3.6551 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4086 -2.0085 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6397 -2.2715 -1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4444 -1.9493 -3.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2132 -0.2592 -3.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4665 -1.3126 -4.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8361 -0.3780 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0728 1.8563 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1522 0.0012 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 -0.2716 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1091 4.1206 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0919 4.1302 -0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6277 0.9688 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 4.1484 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2055 4.1386 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2431 -2.4065 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4813 -2.4854 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5606 -3.3415 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6379 -1.9305 -1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0273 -2.7721 -3.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9271 0.2440 -4.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5957 -1.6355 -5.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 16 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 6 13 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 14 2 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 15 2 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > TETRAHYDROZOLINE > 995 $$$$ edesign 138140 0 0 0 0 0 0 0 0999 -2.2066 2.0370 -1.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5720 0.9020 -0.9978 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1224 2.1159 -2.1417 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1505 3.2100 -1.6540 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4361 4.4740 -1.1750 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6860 3.3979 -3.0714 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5038 5.4851 -2.1846 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1498 4.9977 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7581 4.3459 -3.0605 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5757 3.8836 -4.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8018 5.0290 -3.3381 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4971 4.5248 1.3643 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4996 4.5727 -2.9793 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6855 6.1787 -4.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 3.7226 1.1052 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0919 5.7367 2.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2793 6.7749 -4.3270 C 0 0 1 0 0 0 0 0 0 0 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0 0 0 0 0 0.8882 8.5651 6.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5521 12.1260 -5.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 9.9262 6.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0078 12.5977 -5.9856 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3737 10.4202 6.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5474 12.3188 -7.2804 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 14.1056 -5.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 11.7995 6.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1965 14.4215 -4.7563 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7161 12.2901 6.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1908 15.1962 -5.4294 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6524 15.2036 -3.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0206 13.6527 6.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6422 15.1418 -2.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8385 14.0080 5.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5552 14.3491 -2.4734 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5007 15.9472 -1.3646 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2324 15.3359 4.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5060 16.0367 -0.3209 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8233 15.5887 3.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7335 16.7553 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0 0 -4.8238 8.0066 1.7067 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5149 -5.3519 3.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3704 -5.1173 1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3591 0.6464 1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9300 9.1170 5.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0982 11.3232 3.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7884 -7.4151 3.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0118 -6.5634 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7431 -3.6303 0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 -4.3167 1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1435 3.2901 0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9313 -7.1303 2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4837 -1.6133 1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3127 6.1694 3.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4655 1.3098 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9647 9.9480 2.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4872 -3.0118 1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2515 8.2353 4.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7022 7.7512 4.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 4.5221 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2916 6.1722 -0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5697 -3.2029 -0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0194 -6.4942 -2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3353 -6.9445 -3.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6025 7.6071 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1847 -5.3260 4.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7432 -4.5911 3.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0487 -6.3348 3.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -6.1176 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5657 -4.3961 1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9259 -4.8674 0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6707 0.8068 2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0663 -0.0201 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3333 1.6016 0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3438 8.1086 5.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1440 9.0690 5.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 9.5864 6.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6889 11.7495 3.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2037 11.9426 4.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0495 11.2865 3.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9554 -8.0858 3.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3050 -7.7486 2.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4820 -7.4224 4.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 2 6 1 0 0 0 0 2 24 1 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 26 2 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 5 12 1 0 0 0 0 5 45 1 0 0 0 0 6 21 1 0 0 0 0 8 17 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 46 1 0 0 0 0 9 35 1 0 0 0 0 9 47 1 0 0 0 0 10 15 1 0 0 0 0 10 48 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 49 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 2 0 0 0 0 14 41 1 0 0 0 0 15 20 1 0 0 0 0 15 29 2 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 18 19 1 0 0 0 0 19 31 2 0 0 0 0 19 36 1 0 0 0 0 20 23 2 0 0 0 0 20 33 1 0 0 0 0 21 27 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 22 28 2 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 30 1 0 0 0 0 25 32 2 0 0 0 0 25 53 1 0 0 0 0 27 54 1 0 0 0 0 28 34 1 0 0 0 0 28 38 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 32 42 1 0 0 0 0 32 43 1 0 0 0 0 33 34 2 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 37 44 1 0 0 0 0 38 62 1 0 0 0 0 39 63 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 42 72 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0 43 75 1 0 0 0 0 43 76 1 0 0 0 0 43 77 1 0 0 0 0 44 78 1 0 0 0 0 44 79 1 0 0 0 0 44 80 1 0 0 0 0 M END > NOVOBIOCIN > DISCONTINUED > 1000 $$$$ edesign 47 49 0 0 0 0 0 0 0 0999 -0.6744 1.2986 0.7255 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5104 1.3282 1.4622 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5946 -0.1887 1.2862 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5869 -0.2224 0.5550 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6124 1.8744 0.4946 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.7687 1.5172 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8952 1.9477 1.2544 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5888 -0.7707 2.2941 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9692 -0.1508 2.0726 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8793 1.3644 2.2690 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6245 1.8151 -0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1503 -0.5307 -0.7659 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4169 1.2853 -1.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2212 -0.2325 -1.6607 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1445 1.6304 2.0336 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4997 2.6063 -0.0854 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8116 3.4030 1.4357 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9211 -0.7150 3.0388 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6698 -2.1866 2.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4231 1.6476 3.5933 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1506 1.5593 2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5762 -0.6566 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8923 -0.7847 -3.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2533 -0.6123 2.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9197 3.9883 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 -0.4201 0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2427 1.7283 0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2507 -0.5492 3.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3078 -0.3670 1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8629 1.8097 2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2917 1.5089 -2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5323 1.7457 -2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1376 -0.6953 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10 1 0 0 0 0 9 18 1 0 0 0 0 9 29 1 0 0 0 0 10 20 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 23 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 17 25 1 0 0 0 0 17 35 1 0 0 0 0 18 24 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > SPECTINOMYCIN > DISCONTINUED > 1001 $$$$ edesign 56 59 0 0 0 0 0 0 0 0999 -0.1492 1.2697 0.4645 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1106 -0.9342 1.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1379 3.4335 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1853 -0.1962 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 2.0421 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4324 -2.3221 1.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9597 1.6521 1.7037 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6068 -2.4246 4.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5408 -3.0959 2.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 3.9508 1.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5844 -0.9191 4.0780 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3148 -0.3755 2.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2262 3.1437 1.7599 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2358 1.1538 2.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 4.2829 0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6945 -3.1460 5.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6047 -4.4936 2.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 1.5150 0.1627 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6140 -2.8592 0.4846 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1963 3.4942 0.7140 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8738 1.5670 -0.7307 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5624 4.7445 -0.3492 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.8021 -0.6093 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0458 5.2223 1.9832 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9117 -0.4210 3.8986 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7369 -4.5309 5.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6981 -5.2034 3.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1429 4.5494 1.7864 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 -0.4560 5.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7527 -2.3157 6.7345 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5751 -5.1510 1.5974 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9192 1.1373 1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4659 2.8547 1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4114 4.9445 0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 -0.6792 3.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6526 3.3903 2.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8074 1.4681 2.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7169 1.5576 3.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2716 1.4061 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0262 -0.7670 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8634 5.7354 1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4441 -0.7767 4.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8015 -5.0879 6.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7401 -6.2824 3.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 4.1225 2.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8813 5.1682 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8677 -0.4365 6.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3711 0.5438 5.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 -1.1454 5.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4925 -5.2431 1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2470 3.1702 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3545 1.7714 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7382 3.1479 2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5105 5.4667 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2455 5.2298 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6378 5.2130 1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 21 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 10 2 0 0 0 0 4 23 1 0 0 0 0 5 18 2 0 0 0 0 6 9 1 0 0 0 0 6 19 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 9 2 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 20 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 22 2 0 0 0 0 15 28 1 0 0 0 0 16 26 2 0 0 0 0 16 30 1 0 0 0 0 17 27 2 0 0 0 0 17 31 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 31 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > CHLORTETRACYCLINE > DISCONTINUED > 1002 $$$$ edesign 41 43 0 0 0 0 0 0 0 0 0 0.1901 2.1209 0.2596 S 0 0 0 0 0 0 0 0 0 -0.2232 -1.4152 3.1527 O 0 0 0 0 0 0 0 0 0 -3.7358 0.4416 2.7705 O 0 0 0 0 0 0 0 0 0 2.4805 -1.8884 2.9359 O 0 0 0 0 0 0 0 0 0 4.2077 -0.9664 1.8885 O 0 0 0 0 0 0 0 0 0 0.7281 -0.2187 1.4055 N 0 0 0 0 0 0 0 0 0 -1.7595 1.3296 2.2935 N 0 0 0 0 0 0 0 0 0 -4.5083 2.2798 4.5277 N 0 0 0 0 0 0 0 0 0 -0.2874 0.3791 0.5000 C 0 0 0 0 0 0 0 0 0 -1.3490 0.1315 1.5570 C 0 0 0 0 0 0 0 0 0 -0.2345 -0.6507 2.2111 C 0 0 0 0 0 0 0 0 0 2.1225 -0.0893 1.3201 C 0 0 0 0 0 0 0 0 0 1.9003 1.8539 -0.2896 C 0 0 0 0 0 0 0 0 0 2.6345 0.8717 0.5603 C 0 0 0 0 0 0 0 0 0 -2.9786 1.3842 2.8655 C 0 0 0 0 0 0 0 0 0 4.1372 0.9842 0.5562 C 0 0 0 0 0 0 0 0 0 3.0059 -1.0061 2.0630 C 0 0 0 0 0 0 0 0 0 -3.4009 2.6166 3.6232 C 0 0 0 0 0 0 0 0 0 -3.8517 3.6749 2.6496 C 0 0 0 0 0 0 0 0 0 -2.9961 4.7034 2.3016 C 0 0 0 0 0 0 0 0 0 -5.1187 3.6141 2.1002 C 0 0 0 0 0 0 0 0 0 -3.4096 5.6742 1.4086 C 0 0 0 0 0 0 0 0 0 -5.5322 4.5849 1.2072 C 0 0 0 0 0 0 0 0 0 -4.6785 5.6163 0.8633 C 0 0 0 0 0 0 0 0 0 -0.4363 -0.1633 -0.4336 H 0 0 0 0 0 0 0 0 0 -2.1876 -0.4768 1.2183 H 0 0 0 0 0 0 0 0 0 -1.1539 2.0834 2.3695 H 0 0 0 0 0 0 0 0 0 1.8867 1.4890 -1.3166 H 0 0 0 0 0 0 0 0 0 2.4303 2.8060 -0.2642 H 0 0 0 0 0 0 0 0 0 4.5524 0.2790 -0.1638 H 0 0 0 0 0 0 0 0 0 4.4250 1.9983 0.2789 H 0 0 0 0 0 0 0 0 0 4.5213 0.7566 1.5506 H 0 0 0 0 0 0 0 0 0 -2.5586 2.9924 4.2041 H 0 0 0 0 0 0 0 0 0 -4.8250 3.1475 4.9338 H 0 0 0 0 0 0 0 0 0 -5.2614 1.9383 3.9496 H 0 0 0 0 0 0 0 0 0 3.0600 -2.4899 3.4233 H 0 0 0 0 0 0 0 0 0 -2.0047 4.7487 2.7277 H 0 0 0 0 0 0 0 0 0 -5.7854 2.8079 2.3684 H 0 0 0 0 0 0 0 0 0 -2.7414 6.4782 1.1373 H 0 0 0 0 0 0 0 0 0 -6.5220 4.5371 0.7777 H 0 0 0 0 0 0 0 0 0 -5.0017 6.3750 0.1659 H 0 0 0 0 0 0 0 0 0 1 9 1 0 2 0 0 1 13 1 0 2 0 0 2 11 2 0 2 0 0 3 15 2 0 2 0 0 4 17 1 0 2 0 0 4 36 1 0 2 0 0 5 17 2 0 2 0 0 6 9 1 0 2 0 0 6 11 1 0 2 0 0 6 12 1 0 2 0 0 10 7 1 0 2 0 0 7 15 1 0 2 0 0 7 27 1 0 2 0 0 18 8 1 0 2 0 0 8 34 1 0 2 0 0 8 35 1 0 2 0 0 9 10 1 0 2 0 0 9 25 1 0 2 0 0 10 11 1 0 2 0 0 10 26 1 0 2 0 0 12 14 2 0 2 0 0 12 17 1 0 2 0 0 13 14 1 0 2 0 0 13 28 1 0 2 0 0 13 29 1 0 2 0 0 14 16 1 0 2 0 0 15 18 1 0 2 0 0 16 30 1 0 2 0 0 16 31 1 0 2 0 0 16 32 1 0 2 0 0 18 19 1 0 2 0 0 18 33 1 0 2 0 0 19 20 2 0 2 0 0 19 21 1 0 2 0 0 20 22 1 0 2 0 0 20 37 1 0 2 0 0 21 23 2 0 2 0 0 21 38 1 0 2 0 0 22 24 2 0 2 0 0 22 39 1 0 2 0 0 23 24 1 0 2 0 0 23 40 1 0 2 0 0 24 41 1 0 2 0 0 M END > CEPHALEXIN > 1003 $$$$ rifampdb edesign 117121 0 0 0 0 0 0 0 0999 V2000 -0.0240 1.3656 0.0231 C 0 0 0 0 0 0 0 0 0 1 -0.0008 -0.0074 -0.0049 C 0 0 0 0 0 0 0 0 0 2 1.2582 -0.6708 0.0644 C 0 0 0 0 0 0 0 0 0 3 2.4565 0.0390 0.0099 C 0 0 0 0 0 0 0 0 0 4 3.6550 2.2402 -0.1669 C 0 0 0 0 0 0 0 0 0 5 3.5798 3.6363 -0.0765 C 0 0 0 0 0 0 0 0 0 6 2.3364 4.2375 0.1134 C 0 0 0 0 0 0 0 0 0 7 1.1753 3.5025 0.1780 C 0 0 0 0 0 0 0 0 0 8 1.1770 2.0936 0.0500 C 0 0 0 0 0 0 0 0 0 9 2.4357 1.4357 -0.0382 C 0 0 0 0 0 0 0 0 0 10 5.0066 1.8900 -0.4066 C 0 0 0 0 0 0 0 0 0 11 5.7461 3.1994 -0.5965 C 0 0 2 0 0 0 0 0 0 12 6.9830 3.2652 0.3072 C 0 0 0 0 0 0 0 0 0 13 2.2613 5.7361 0.2486 C 0 0 0 0 0 0 0 0 0 14 -1.2651 -1.6183 -1.1348 C 0 0 0 0 0 0 0 0 0 15 -1.5227 -3.0068 -1.3120 C 0 0 0 0 0 0 0 0 0 16 -1.1009 -3.6819 -2.4059 C 0 0 0 0 0 0 0 0 0 17 -0.3777 -3.0423 -3.4988 C 0 0 0 0 0 0 0 0 0 18 0.1276 -3.7813 -4.4864 C 0 0 0 0 0 0 0 0 0 19 0.8424 -3.1272 -5.6480 C 0 0 1 0 0 0 0 0 0 20 2.3541 -3.1922 -5.4197 C 0 0 1 0 0 0 0 0 0 21 3.1347 -2.4517 -6.5007 C 0 0 2 0 0 0 0 0 0 22 4.6000 -2.3399 -6.1196 C 0 0 2 0 0 0 0 0 0 23 5.1018 -0.9378 -5.8296 C 0 0 2 0 0 0 0 0 0 24 6.6462 -0.9315 -5.8150 C 0 0 1 0 0 0 0 0 0 25 7.1504 0.4968 -5.6115 C 0 0 1 0 0 0 0 0 0 26 7.5358 0.7475 -4.1578 C 0 0 2 0 0 0 0 0 0 27 6.8754 2.0201 -3.6887 C 0 0 0 0 0 0 0 0 0 28 6.7130 2.2288 -2.3959 C 0 0 0 0 0 0 0 0 0 29 -2.2931 -3.7812 -0.2440 C 0 0 0 0 0 0 0 0 0 30 0.4770 -3.8806 -6.9305 C 0 0 0 0 0 0 0 0 0 31 2.5151 -1.1005 -6.8282 C 0 0 0 0 0 0 0 0 0 32 4.6125 -0.4772 -4.4534 C 0 0 0 0 0 0 0 0 0 33 8.3692 0.7397 -6.5104 C 0 0 0 0 0 0 0 0 0 34 8.3014 -2.4390 -4.9037 C 0 0 0 0 0 0 0 0 0 35 8.7989 -3.3519 -3.8128 C 0 0 0 0 0 0 0 0 0 36 9.3306 0.4257 -2.7621 C 0 0 0 0 0 0 0 0 0 37 2.6633 -7.3181 3.2029 C 0 0 0 0 0 0 0 0 0 38 3.7790 -5.6143 2.0187 C 0 0 0 0 0 0 0 0 0 39 3.8341 -4.7825 0.7333 C 0 0 0 0 0 0 0 0 0 40 1.3162 -4.9091 0.6967 C 0 0 0 0 0 0 0 0 0 41 1.4171 -5.7331 1.9844 C 0 0 0 0 0 0 0 0 0 42 1.3230 -2.1346 0.2252 C 0 0 0 0 0 0 0 0 0 43 -1.1314 -0.8155 -0.0964 N 0 0 0 0 0 0 0 0 0 44 2.4750 -2.7306 0.2875 N 0 0 0 0 0 0 0 0 0 45 2.5399 -4.1024 0.5646 N 0 0 0 0 0 0 0 0 0 46 2.6423 -6.5401 1.9570 N 0 0 0 0 0 0 0 0 0 47 -1.2286 2.0019 0.0185 O 0 0 0 0 0 0 0 0 0 48 0.0098 4.1668 0.3816 O 0 0 0 0 0 0 0 0 0 49 4.8099 4.2065 -0.1893 O 0 0 0 0 0 0 0 0 0 50 5.4963 0.7778 -0.4439 O 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 -0.9662 8.1237 -2.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0022 -0.6985 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8216 1.6205 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7022 0.3593 -2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3349 4.4356 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9558 4.6859 -1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2732 4.3177 -1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9832 4.8672 0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1505 3.1153 0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9024 -1.6889 -4.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5246 -1.0314 -3.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6531 -5.4655 -5.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1173 -1.4789 -5.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1281 -5.4506 -7.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6425 -1.5926 -8.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 7.8513 -3.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7043 8.9175 -2.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1529 8.4728 -1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 12 2 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 30 1 0 0 0 0 4 8 1 0 0 0 0 4 29 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 20 2 0 0 0 0 11 22 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 21 2 0 0 0 0 14 28 1 0 0 0 0 15 36 1 0 0 0 0 17 27 2 0 0 0 0 17 26 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 39 1 0 0 0 0 25 27 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > CEPHAPIRIN > DISCONTINUED > 1005 $$$$ edesign 42 45 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 0.7500 -2.1090 -3.0577 O 0 0 0 0 0 0 0 0 0 3.0097 -1.3703 2.8661 O 0 0 0 0 0 0 0 0 0 3.3447 -1.6654 -2.3416 O 0 0 0 0 0 0 0 0 0 -0.7881 -3.6391 -3.5252 O 0 0 0 0 0 0 0 0 0 -1.5897 -1.9466 0.6210 N 0 0 0 0 0 0 0 0 0 0.6864 -0.5557 1.1938 N 0 0 0 0 0 0 0 0 0 5.5419 -2.5039 -0.8434 N 0 0 0 0 0 0 0 0 0 0.9267 -3.4923 -4.9283 N 0 0 0 0 0 0 0 0 0 -1.4146 -0.5934 0.0782 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -1.6442 -0.8415 1.5883 C 0 0 0 0 0 0 0 0 0 -0.3171 -0.4182 2.2668 C 0 0 0 0 0 0 0 0 0 0.7983 -0.5546 -1.1837 C 0 0 0 0 0 0 0 0 0 1.9378 -1.0181 0.8044 C 0 0 0 0 0 0 0 0 0 2.0670 -1.0829 -0.5432 C 0 0 0 0 0 0 0 0 0 0.0299 -1.6858 -1.8700 C 0 0 0 0 0 0 0 0 0 3.0940 -1.4421 1.6556 C 0 0 0 0 0 0 0 0 0 3.2542 -1.5864 -1.1320 C 0 0 0 0 0 0 0 0 0 1.3449 1.8564 -0.0008 C 0 0 0 0 0 0 0 0 0 4.2795 -1.9316 1.0747 C 0 0 0 0 0 0 0 0 0 4.3894 -2.0188 -0.2734 C 0 0 0 0 0 0 0 0 0 5.4221 -2.3690 1.9545 C 0 0 0 0 0 0 0 0 0 0.2583 -3.0994 -3.8258 C 0 0 0 0 0 0 0 0 0 -2.1759 -0.1720 -0.5782 H 0 0 0 0 0 0 0 0 0 -2.5823 -0.5998 2.0879 H 0 0 0 0 0 0 0 0 0 -2.5442 -2.2136 0.4318 H 0 0 0 0 0 0 0 0 0 -0.0827 -1.0836 3.0977 H 0 0 0 0 0 0 0 0 0 -0.3741 0.6157 2.6074 H 0 0 0 0 0 0 0 0 0 1.0287 0.2400 -1.8934 H 0 0 0 0 0 0 0 0 0 -0.9615 -1.3321 -2.1529 H 0 0 0 0 0 0 0 0 0 -0.0666 -2.5276 -1.1843 H 0 0 0 0 0 0 0 0 0 1.8549 1.4715 0.8823 H 0 0 0 0 0 0 0 0 0 1.8379 1.4811 -0.8976 H 0 0 0 0 0 0 0 0 0 1.3809 2.9458 0.0047 H 0 0 0 0 0 0 0 0 0 5.3151 -3.4280 2.1895 H 0 0 0 0 0 0 0 0 0 6.3653 -2.2061 1.4330 H 0 0 0 0 0 0 0 0 0 5.4125 -1.7893 2.8775 H 0 0 0 0 0 0 0 0 0 5.6170 -2.5653 -1.8085 H 0 0 0 0 0 0 0 0 0 6.2802 -2.7850 -0.2805 H 0 0 0 0 0 0 0 0 0 1.7620 -3.0615 -5.1683 H 0 0 0 0 0 0 0 0 0 0.5725 -4.2058 -5.4817 H 0 0 0 0 0 0 0 0 0 11 1 1 0 2 0 0 1 20 1 0 2 0 0 2 17 1 0 2 0 0 2 24 1 0 2 0 0 3 18 2 0 2 0 0 4 19 2 0 2 0 0 5 24 2 0 2 0 0 10 6 1 0 2 0 0 12 6 1 0 2 0 0 6 27 1 0 2 0 0 7 11 1 0 2 0 0 7 13 1 0 2 0 0 7 15 1 0 2 0 0 8 22 1 0 2 0 0 8 39 1 0 2 0 0 8 40 1 0 2 0 0 9 24 1 0 2 0 0 9 41 1 0 2 0 0 9 42 1 0 2 0 0 10 11 1 0 2 0 0 10 12 1 0 2 0 0 10 25 1 0 2 0 0 11 14 1 0 2 0 0 12 13 1 0 2 0 0 12 26 1 0 2 0 0 13 28 1 0 2 0 0 13 29 1 0 2 0 0 14 16 1 0 2 0 0 14 17 1 0 2 0 0 14 30 1 0 2 0 0 15 16 2 0 2 0 0 15 18 1 0 2 0 0 16 19 1 0 2 0 0 17 31 1 0 2 0 0 17 32 1 0 2 0 0 18 21 1 0 2 0 0 19 22 1 0 2 0 0 20 33 1 0 2 0 0 20 34 1 0 2 0 0 20 35 1 0 2 0 0 21 22 2 0 2 0 0 21 23 1 0 2 0 0 23 36 1 0 2 0 0 23 37 1 0 2 0 0 23 38 1 0 2 0 0 M END > MITOMYCIN > 1006 $$$$ edesign 44 46 0 0 0 0 0 0 0 0 0 -0.0229 1.8355 0.0121 S 0 0 0 0 0 0 0 0 0 1.3921 -1.8240 2.2338 O 0 0 0 0 0 0 0 0 0 4.6543 1.1844 1.0140 O 0 0 0 0 0 0 0 0 0 3.9109 -0.4246 -0.3058 O 0 0 0 0 0 0 0 0 0 -2.4388 -1.1720 3.1276 O 0 0 0 0 0 0 0 0 0 -6.2395 4.3981 1.8273 O 0 0 0 0 0 0 0 0 0 1.3749 -0.3291 0.4287 N 0 0 0 0 0 0 0 0 0 -1.0398 0.3184 2.2653 N 0 0 0 0 0 0 0 0 0 -3.1010 0.2133 5.2969 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.8089 2.0890 -0.0040 C 0 0 0 0 0 0 0 0 0 2.2248 0.8120 0.7804 C 0 0 0 0 0 0 0 0 0 -0.5646 -0.6403 1.2646 C 0 0 0 0 0 0 0 0 0 0.8673 -1.0685 1.4435 C 0 0 0 0 0 0 0 0 0 2.3657 2.0803 -1.4291 C 0 0 0 0 0 0 0 0 0 2.2073 3.3632 0.7434 C 0 0 0 0 0 0 0 0 0 3.6582 0.4784 0.4562 C 0 0 0 0 0 0 0 0 0 -1.9832 -0.0483 3.1552 C 0 0 0 0 0 0 0 0 0 -2.4720 0.9379 4.1846 C 0 0 0 0 0 0 0 0 0 -3.4801 1.8638 3.5542 C 0 0 0 0 0 0 0 0 0 -3.0963 3.1287 3.1486 C 0 0 0 0 0 0 0 0 0 -4.7858 1.4450 3.3772 C 0 0 0 0 0 0 0 0 0 -4.0184 3.9792 2.5700 C 0 0 0 0 0 0 0 0 0 -5.7117 2.2917 2.7992 C 0 0 0 0 0 0 0 0 0 -5.3305 3.5633 2.3962 C 0 0 0 0 0 0 0 0 0 -0.3194 -0.4531 -0.9377 H 0 0 0 0 0 0 0 0 0 2.1383 1.0056 1.8496 H 0 0 0 0 0 0 0 0 0 -1.2612 -1.4588 1.0833 H 0 0 0 0 0 0 0 0 0 1.9215 2.8973 -1.9977 H 0 0 0 0 0 0 0 0 0 3.4479 2.2063 -1.3971 H 0 0 0 0 0 0 0 0 0 2.1243 1.1313 -1.9077 H 0 0 0 0 0 0 0 0 0 1.8559 3.3051 1.7735 H 0 0 0 0 0 0 0 0 0 3.2925 3.4652 0.7349 H 0 0 0 0 0 0 0 0 0 1.7573 4.2271 0.2542 H 0 0 0 0 0 0 0 0 0 -0.6754 1.2171 2.2874 H 0 0 0 0 0 0 0 0 0 -1.6296 1.5190 4.5597 H 0 0 0 0 0 0 0 0 0 5.5741 0.9703 0.8060 H 0 0 0 0 0 0 0 0 0 -3.8711 -0.3077 4.9049 H 0 0 0 0 0 0 0 0 0 -2.4268 -0.4644 5.6196 H 0 0 0 0 0 0 0 0 0 -2.0749 3.4522 3.2845 H 0 0 0 0 0 0 0 0 0 -5.0821 0.4548 3.6908 H 0 0 0 0 0 0 0 0 0 -3.7183 4.9673 2.2537 H 0 0 0 0 0 0 0 0 0 -6.7315 1.9639 2.6609 H 0 0 0 0 0 0 0 0 0 -6.2098 4.2361 0.8744 H 0 0 0 0 0 0 0 0 0 1 10 1 0 2 0 0 1 11 1 0 2 0 0 2 14 2 0 2 0 0 3 17 1 0 2 0 0 3 37 1 0 2 0 0 4 17 2 0 2 0 0 5 18 2 0 2 0 0 6 25 1 0 2 0 0 6 44 1 0 2 0 0 7 10 1 0 2 0 0 7 12 1 0 2 0 0 7 14 1 0 2 0 0 13 8 1 0 2 0 0 8 18 1 0 2 0 0 8 35 1 0 2 0 0 19 9 1 0 2 0 0 9 38 1 0 2 0 0 9 39 1 0 2 0 0 10 13 1 0 2 0 0 10 26 1 0 2 0 0 11 12 1 0 2 0 0 11 15 1 0 2 0 0 11 16 1 0 2 0 0 12 17 1 0 2 0 0 12 27 1 0 2 0 0 13 14 1 0 2 0 0 13 28 1 0 2 0 0 15 29 1 0 2 0 0 15 30 1 0 2 0 0 15 31 1 0 2 0 0 16 32 1 0 2 0 0 16 33 1 0 2 0 0 16 34 1 0 2 0 0 18 19 1 0 2 0 0 19 20 1 0 2 0 0 19 36 1 0 2 0 0 20 21 2 0 2 0 0 20 22 1 0 2 0 0 21 23 1 0 2 0 0 21 40 1 0 2 0 0 22 24 2 0 2 0 0 22 41 1 0 2 0 0 23 25 2 0 2 0 0 23 42 1 0 2 0 0 24 25 1 0 2 0 0 24 43 1 0 2 0 0 M END > AMOXICILLIN > 1007 $$$$ edesign 43 46 0 0 0 0 0 0 0 0999 0.0082 1.3572 0.1304 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 0.0339 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4793 1.4140 -0.0379 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4244 -0.0795 -0.2752 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8943 2.4356 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0176 8.5224 1.2266 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8921 -5.1315 -3.3032 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8041 2.4358 -1.5114 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7590 -3.8850 -3.0105 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6709 -3.4456 -3.5466 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4924 3.5760 -0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5572 7.0070 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8963 -5.5095 -4.0282 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4882 6.9758 -0.5539 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3653 7.8767 -0.6525 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 -0.4635 -1.6834 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2679 2.2985 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4141 8.9028 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1076 -4.4773 -4.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0165 -1.6855 -2.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1467 -2.0805 -3.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8608 3.9094 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8345 -0.7803 0.5290 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2444 5.8809 0.7273 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5279 4.6670 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2638 1.9195 -0.2556 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 2.5272 1.7397 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3307 -2.4673 -1.1371 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3720 10.0654 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0345 1.7146 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0710 -0.6570 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2997 0.1618 -2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1848 -4.4582 -4.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -1.3958 -3.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1682 -2.0352 -3.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4184 4.4473 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7471 4.5571 -1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 5.1572 -1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5221 4.2348 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1649 1.8295 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9855 10.8779 -0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3431 9.7506 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4801 10.4086 1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 23 2 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 30 1 0 0 0 0 4 16 1 0 0 0 0 4 31 1 0 0 0 0 5 11 2 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 10 21 1 0 0 0 0 10 19 1 0 0 0 0 11 22 1 0 0 0 0 11 25 1 0 0 0 0 12 24 1 0 0 0 0 12 14 2 0 0 0 0 13 19 2 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 16 20 1 0 0 0 0 16 32 1 0 0 0 0 17 26 1 0 0 0 0 17 27 2 0 0 0 0 18 29 1 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 28 2 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 24 25 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 29 41 1 0 0 0 0 29 42 1 0 0 0 0 29 43 1 0 0 0 0 M END > CEFAZOLIN > 1008 $$$$ edesign 68 72 0 0 0 0 0 0 0 0 0 -0.1542 1.5722 -0.0652 O 0 0 0 0 0 0 0 0 0 0.1473 1.6982 2.2424 O 0 0 0 0 0 0 0 0 0 -1.4615 -2.8893 1.2434 O 0 0 0 0 0 0 0 0 0 -0.7185 4.1002 3.4342 O 0 0 0 0 0 0 0 0 0 1.2933 1.7974 -2.0959 O 0 0 0 0 0 0 0 0 0 -0.9250 -2.9259 -3.8039 O 0 0 0 0 0 0 0 0 0 1.5397 -2.4609 -0.4059 O 0 0 0 0 0 0 0 0 0 2.7131 -3.0749 1.8369 O 0 0 0 0 0 0 0 0 0 2.1108 2.1387 -4.4829 O 0 0 0 0 0 0 0 0 0 0.0041 -2.3845 -6.1150 O 0 0 0 0 0 0 0 0 0 2.0285 3.1696 -6.8173 O 0 0 0 0 0 0 0 0 0 -0.7820 5.6107 1.0887 N 0 0 0 0 0 0 0 0 0 0.1534 0.1797 -0.1551 C 0 0 0 0 0 0 0 0 0 -0.6618 -2.1073 0.3540 C 0 0 0 0 0 0 0 0 0 -0.8807 -0.6164 0.6378 C 0 0 0 0 0 0 0 0 0 -1.0740 -2.3869 -1.0893 C 0 0 0 0 0 0 0 0 0 0.1488 -0.2374 -1.6034 C 0 0 0 0 0 0 0 0 0 -0.4093 -1.4154 -2.0306 C 0 0 0 0 0 0 0 0 0 0.6624 2.1091 0.9774 C 0 0 0 0 0 0 0 0 0 0.6613 3.6369 0.8888 C 0 0 0 0 0 0 0 0 0 -0.7799 4.1435 1.0151 C 0 0 0 0 0 0 0 0 0 -1.3932 3.5635 2.2946 C 0 0 0 0 0 0 0 0 0 -1.2367 2.0412 2.2769 C 0 0 0 0 0 0 0 0 0 0.7467 0.6330 -2.5256 C 0 0 0 0 0 0 0 0 0 0.7930 -2.4520 0.5431 C 0 0 0 0 0 0 0 0 0 -0.3770 -1.7566 -3.3899 C 0 0 0 0 0 0 0 0 0 0.7827 0.3108 -3.8789 C 0 0 0 0 0 0 0 0 0 0.2143 -0.9035 -4.3177 C 0 0 0 0 0 0 0 0 0 -1.8762 1.4495 3.5346 C 0 0 0 0 0 0 0 0 0 1.3159 -2.7858 1.9165 C 0 0 0 0 0 0 0 0 0 1.4051 1.2218 -4.8578 C 0 0 0 0 0 0 0 0 0 0.2520 -1.2516 -5.7499 C 0 0 0 0 0 0 0 0 0 1.1609 1.0080 -6.2973 C 0 0 0 0 0 0 0 0 0 0.5959 -0.2047 -6.7369 C 0 0 0 0 0 0 0 0 0 1.4848 1.9976 -7.2288 C 0 0 0 0 0 0 0 0 0 0.3659 -0.4076 -8.0925 C 0 0 0 0 0 0 0 0 0 1.2457 1.7738 -8.5817 C 0 0 0 0 0 0 0 0 0 0.6921 0.5825 -9.0056 C 0 0 0 0 0 0 0 0 0 2.2418 3.9598 -7.9887 C 0 0 0 0 0 0 0 0 0 1.1431 0.0026 0.2659 H 0 0 0 0 0 0 0 0 0 -0.7551 -0.4229 1.7032 H 0 0 0 0 0 0 0 0 0 -1.8845 -0.3267 0.3271 H 0 0 0 0 0 0 0 0 0 -0.7816 -3.4025 -1.3560 H 0 0 0 0 0 0 0 0 0 -2.1561 -2.2902 -1.1789 H 0 0 0 0 0 0 0 0 0 1.6822 1.7413 0.8646 H 0 0 0 0 0 0 0 0 0 1.2651 4.0496 1.6970 H 0 0 0 0 0 0 0 0 0 1.0740 3.9468 -0.0713 H 0 0 0 0 0 0 0 0 0 -1.3585 3.8199 0.1499 H 0 0 0 0 0 0 0 0 0 -2.4510 3.8222 2.3418 H 0 0 0 0 0 0 0 0 0 -1.7325 1.6362 1.3947 H 0 0 0 0 0 0 0 0 0 -1.2921 -3.8169 1.0291 H 0 0 0 0 0 0 0 0 0 -1.3797 1.8510 4.4179 H 0 0 0 0 0 0 0 0 0 -2.9340 1.7111 3.5618 H 0 0 0 0 0 0 0 0 0 -1.7705 0.3647 3.5199 H 0 0 0 0 0 0 0 0 0 -0.3589 5.9444 0.2357 H 0 0 0 0 0 0 0 0 0 -1.7482 5.9007 1.0658 H 0 0 0 0 0 0 0 0 0 0.7865 -3.6556 2.3054 H 0 0 0 0 0 0 0 0 0 1.1579 -1.9368 2.5816 H 0 0 0 0 0 0 0 0 0 -1.1348 3.7100 4.2149 H 0 0 0 0 0 0 0 0 0 2.1972 1.5960 -1.8178 H 0 0 0 0 0 0 0 0 0 -1.8504 -2.7414 -4.0154 H 0 0 0 0 0 0 0 0 0 -0.0663 -1.3365 -8.4342 H 0 0 0 0 0 0 0 0 0 3.0071 -3.2827 2.7344 H 0 0 0 0 0 0 0 0 0 1.4946 2.5371 -9.3041 H 0 0 0 0 0 0 0 0 0 0.5118 0.4205 -10.0580 H 0 0 0 0 0 0 0 0 0 2.9187 3.4349 -8.6628 H 0 0 0 0 0 0 0 0 0 1.2893 4.1303 -8.4904 H 0 0 0 0 0 0 0 0 0 2.6802 4.9170 -7.7064 H 0 0 0 0 0 0 0 0 0 13 1 1 0 2 0 0 1 19 1 0 2 0 0 2 19 1 0 2 0 0 2 23 1 0 2 0 0 14 3 1 0 2 0 0 3 51 1 0 2 0 0 22 4 1 0 2 0 0 4 59 1 0 2 0 0 5 24 1 0 2 0 0 5 60 1 0 2 0 0 6 26 1 0 2 0 0 6 61 1 0 2 0 0 7 25 2 0 2 0 0 8 30 1 0 2 0 0 8 63 1 0 2 0 0 9 31 2 0 2 0 0 10 32 2 0 2 0 0 11 35 1 0 2 0 0 11 39 1 0 2 0 0 21 12 1 0 2 0 0 12 55 1 0 2 0 0 12 56 1 0 2 0 0 13 15 1 0 2 0 0 13 17 1 0 2 0 0 13 40 1 0 2 0 0 14 15 1 0 2 0 0 14 16 1 0 2 0 0 14 25 1 0 2 0 0 15 41 1 0 2 0 0 15 42 1 0 2 0 0 16 18 1 0 2 0 0 16 43 1 0 2 0 0 16 44 1 0 2 0 0 17 18 2 0 2 0 0 17 24 1 0 2 0 0 18 26 1 0 2 0 0 19 20 1 0 2 0 0 19 45 1 0 2 0 0 20 21 1 0 2 0 0 20 46 1 0 2 0 0 20 47 1 0 2 0 0 21 22 1 0 2 0 0 21 48 1 0 2 0 0 22 23 1 0 2 0 0 22 49 1 0 2 0 0 23 29 1 0 2 0 0 23 50 1 0 2 0 0 24 27 2 0 2 0 0 25 30 1 0 2 0 0 26 28 2 0 2 0 0 27 28 1 0 2 0 0 27 31 1 0 2 0 0 28 32 1 0 2 0 0 29 52 1 0 2 0 0 29 53 1 0 2 0 0 29 54 1 0 2 0 0 30 57 1 0 2 0 0 30 58 1 0 2 0 0 31 33 1 0 2 0 0 32 34 1 0 2 0 0 33 34 2 0 2 0 0 33 35 1 0 2 0 0 34 36 1 0 2 0 0 35 37 2 0 2 0 0 36 38 2 0 2 0 0 36 62 1 0 2 0 0 37 38 1 0 2 0 0 37 64 1 0 2 0 0 38 65 1 0 2 0 0 39 66 1 0 2 0 0 39 67 1 0 2 0 0 39 68 1 0 2 0 0 M END > DOXORUBICIN > 1009 $$$$ edesign 42 44 0 0 0 0 0 0 0 0999 -0.0383 1.3066 -0.1310 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0207 -0.0177 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4376 1.3944 -0.0325 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4647 -0.0720 -0.4054 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9418 2.3777 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9867 2.5490 -1.3310 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 3.5671 -0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8445 -0.3253 -1.7974 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3803 2.1793 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3921 -1.5076 -2.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7828 -1.7681 -3.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3669 -3.1524 -3.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 3.9622 -0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8803 -0.8673 -0.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0666 -3.6731 -3.5267 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5139 4.6507 -0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6156 6.9194 -1.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2202 3.2331 -0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8239 -5.4187 -3.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8087 1.0658 0.2117 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7373 -4.3259 -3.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5703 -2.3618 -1.2998 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8733 5.8511 -1.3201 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4847 -5.4868 -4.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8057 6.9162 -1.4421 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8215 1.6192 0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9647 8.1229 -2.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0015 -0.6999 0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7020 0.3580 -2.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9018 -1.6903 -4.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5241 -1.0332 -3.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3354 4.4343 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9564 4.6848 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2727 4.3172 -1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9826 4.8667 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1503 3.1153 0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5545 -6.2140 -3.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6681 -4.3532 -4.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0078 -6.4350 -4.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0871 7.9093 -2.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 8.3543 -3.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0463 8.9757 -1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 14 2 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 26 1 0 0 0 0 4 8 1 0 0 0 0 4 28 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 13 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 9 18 1 0 0 0 0 9 20 2 0 0 0 0 10 11 1 0 0 0 0 10 22 2 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 21 2 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 19 1 0 0 0 0 16 23 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 23 1 0 0 0 0 17 25 2 0 0 0 0 17 27 1 0 0 0 0 18 36 1 0 0 0 0 19 24 2 0 0 0 0 19 37 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 24 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 M END > CEPHALOTHIN > DISCONTINUED > 1010 $$$$ edesign 67 71 0 0 0 0 0 0 0 0 0 -0.1543 1.5723 -0.0651 O 0 0 0 0 0 0 0 0 0 0.1473 1.6982 2.2424 O 0 0 0 0 0 0 0 0 0 -1.4615 -2.8893 1.2434 O 0 0 0 0 0 0 0 0 0 -0.7185 4.1002 3.4342 O 0 0 0 0 0 0 0 0 0 1.2933 1.7975 -2.0959 O 0 0 0 0 0 0 0 0 0 -0.9250 -2.9259 -3.8039 O 0 0 0 0 0 0 0 0 0 1.5397 -2.4609 -0.4059 O 0 0 0 0 0 0 0 0 0 2.1108 2.1388 -4.4829 O 0 0 0 0 0 0 0 0 0 0.0041 -2.3845 -6.1150 O 0 0 0 0 0 0 0 0 0 2.0285 3.1697 -6.8173 O 0 0 0 0 0 0 0 0 0 -0.7821 5.6107 1.0887 N 0 0 0 0 0 0 0 0 0 0.1534 0.1797 -0.1551 C 0 0 0 0 0 0 0 0 0 -0.6618 -2.1073 0.3540 C 0 0 0 0 0 0 0 0 0 -0.8807 -0.6164 0.6378 C 0 0 0 0 0 0 0 0 0 -1.0740 -2.3868 -1.0893 C 0 0 0 0 0 0 0 0 0 0.1488 -0.2374 -1.6034 C 0 0 0 0 0 0 0 0 0 -0.4093 -1.4154 -2.0306 C 0 0 0 0 0 0 0 0 0 0.6624 2.1091 0.9774 C 0 0 0 0 0 0 0 0 0 0.6613 3.6370 0.8888 C 0 0 0 0 0 0 0 0 0 -0.7799 4.1435 1.0151 C 0 0 0 0 0 0 0 0 0 -1.3933 3.5635 2.2946 C 0 0 0 0 0 0 0 0 0 -1.2367 2.0412 2.2769 C 0 0 0 0 0 0 0 0 0 0.7467 0.6331 -2.5256 C 0 0 0 0 0 0 0 0 0 0.7930 -2.4520 0.5431 C 0 0 0 0 0 0 0 0 0 -0.3769 -1.7566 -3.3899 C 0 0 0 0 0 0 0 0 0 0.7827 0.3109 -3.8789 C 0 0 0 0 0 0 0 0 0 0.2143 -0.9035 -4.3177 C 0 0 0 0 0 0 0 0 0 -1.8762 1.4495 3.5346 C 0 0 0 0 0 0 0 0 0 1.3159 -2.7858 1.9165 C 0 0 0 0 0 0 0 0 0 1.4051 1.2219 -4.8578 C 0 0 0 0 0 0 0 0 0 0.2520 -1.2516 -5.7499 C 0 0 0 0 0 0 0 0 0 1.1610 1.0080 -6.2973 C 0 0 0 0 0 0 0 0 0 0.5959 -0.2046 -6.7369 C 0 0 0 0 0 0 0 0 0 1.4848 1.9976 -7.2288 C 0 0 0 0 0 0 0 0 0 0.3660 -0.4076 -8.0925 C 0 0 0 0 0 0 0 0 0 1.2457 1.7739 -8.5817 C 0 0 0 0 0 0 0 0 0 0.6922 0.5825 -9.0056 C 0 0 0 0 0 0 0 0 0 2.2419 3.9599 -7.9886 C 0 0 0 0 0 0 0 0 0 1.1431 0.0026 0.2660 H 0 0 0 0 0 0 0 0 0 -0.7552 -0.4229 1.7032 H 0 0 0 0 0 0 0 0 0 -1.8845 -0.3267 0.3271 H 0 0 0 0 0 0 0 0 0 -0.7816 -3.4025 -1.3560 H 0 0 0 0 0 0 0 0 0 -2.1560 -2.2902 -1.1789 H 0 0 0 0 0 0 0 0 0 1.6822 1.7413 0.8646 H 0 0 0 0 0 0 0 0 0 1.2651 4.0496 1.6971 H 0 0 0 0 0 0 0 0 0 1.0739 3.9469 -0.0713 H 0 0 0 0 0 0 0 0 0 -1.3586 3.8199 0.1499 H 0 0 0 0 0 0 0 0 0 -2.4511 3.8222 2.3418 H 0 0 0 0 0 0 0 0 0 -1.7325 1.6362 1.3947 H 0 0 0 0 0 0 0 0 0 -1.2921 -3.8169 1.0291 H 0 0 0 0 0 0 0 0 0 -1.3797 1.8510 4.4180 H 0 0 0 0 0 0 0 0 0 -2.9340 1.7111 3.5618 H 0 0 0 0 0 0 0 0 0 -1.7705 0.3647 3.5199 H 0 0 0 0 0 0 0 0 0 -0.3589 5.9444 0.2357 H 0 0 0 0 0 0 0 0 0 -1.7482 5.9007 1.0658 H 0 0 0 0 0 0 0 0 0 2.3817 -3.0063 1.8558 H 0 0 0 0 0 0 0 0 0 1.1579 -1.9368 2.5816 H 0 0 0 0 0 0 0 0 0 0.7865 -3.6555 2.3054 H 0 0 0 0 0 0 0 0 0 -1.1348 3.7100 4.2150 H 0 0 0 0 0 0 0 0 0 2.1972 1.5960 -1.8177 H 0 0 0 0 0 0 0 0 0 -1.8504 -2.7414 -4.0154 H 0 0 0 0 0 0 0 0 0 -0.0663 -1.3365 -8.4342 H 0 0 0 0 0 0 0 0 0 1.4946 2.5371 -9.3041 H 0 0 0 0 0 0 0 0 0 0.5119 0.4206 -10.0580 H 0 0 0 0 0 0 0 0 0 2.9188 3.4349 -8.6627 H 0 0 0 0 0 0 0 0 0 1.2894 4.1303 -8.4904 H 0 0 0 0 0 0 0 0 0 2.6803 4.9171 -7.7063 H 0 0 0 0 0 0 0 0 0 12 1 1 0 2 0 0 18 1 1 0 2 0 0 2 18 1 0 2 0 0 2 22 1 0 2 0 0 13 3 1 0 2 0 0 3 50 1 0 2 0 0 21 4 1 0 2 0 0 4 59 1 0 2 0 0 5 23 1 0 2 0 0 5 60 1 0 2 0 0 6 25 1 0 2 0 0 6 61 1 0 2 0 0 7 24 2 0 2 0 0 8 30 2 0 2 0 0 9 31 2 0 2 0 0 10 34 1 0 2 0 0 10 38 1 0 2 0 0 20 11 1 0 2 0 0 11 54 1 0 2 0 0 11 55 1 0 2 0 0 12 14 1 0 2 0 0 12 16 1 0 2 0 0 12 39 1 0 2 0 0 13 14 1 0 2 0 0 13 15 1 0 2 0 0 13 24 1 0 2 0 0 14 40 1 0 2 0 0 14 41 1 0 2 0 0 15 17 1 0 2 0 0 15 42 1 0 2 0 0 15 43 1 0 2 0 0 16 17 2 0 2 0 0 16 23 1 0 2 0 0 17 25 1 0 2 0 0 18 19 1 0 2 0 0 18 44 1 0 2 0 0 19 20 1 0 2 0 0 19 45 1 0 2 0 0 19 46 1 0 2 0 0 20 21 1 0 2 0 0 20 47 1 0 2 0 0 21 22 1 0 2 0 0 21 48 1 0 2 0 0 22 28 1 0 2 0 0 22 49 1 0 2 0 0 23 26 2 0 2 0 0 24 29 1 0 2 0 0 25 27 2 0 2 0 0 26 27 1 0 2 0 0 26 30 1 0 2 0 0 27 31 1 0 2 0 0 28 51 1 0 2 0 0 28 52 1 0 2 0 0 28 53 1 0 2 0 0 29 56 1 0 2 0 0 29 57 1 0 2 0 0 29 58 1 0 2 0 0 30 32 1 0 2 0 0 31 33 1 0 2 0 0 32 33 2 0 2 0 0 32 34 1 0 2 0 0 33 35 1 0 2 0 0 34 36 2 0 2 0 0 35 37 2 0 2 0 0 35 62 1 0 2 0 0 36 37 1 0 2 0 0 36 63 1 0 2 0 0 37 64 1 0 2 0 0 38 65 1 0 2 0 0 38 66 1 0 2 0 0 38 67 1 0 2 0 0 M END > DAUNORUBICIN > 1011 $$$$ edesign 32 34 0 0 0 0 0 0 0 0 0 -0.0175 1.4396 0.0100 O 0 0 0 0 0 0 0 0 0 0.7042 -0.2631 -2.3357 O 0 0 0 0 0 0 0 0 0 3.1861 0.2837 0.2238 O 0 0 0 0 0 0 0 0 0 0.7841 4.2241 -0.1188 O 0 0 0 0 0 0 0 0 0 -1.2718 -0.5346 -0.4899 N 0 0 0 0 0 0 0 0 0 -3.1865 -0.6477 -1.5317 N 0 0 0 0 0 0 0 0 0 -1.3880 -2.8316 0.4762 N 0 0 0 0 0 0 0 0 0 -3.2869 -4.0231 -0.0869 N 0 0 0 0 0 0 0 0 0 -4.9903 -3.1361 -1.4564 N 0 0 0 0 0 0 0 0 0 1.1511 -0.3447 -0.9809 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 2.1828 0.7673 -0.6715 C 0 0 0 0 0 0 0 0 0 1.3514 1.8779 -0.0008 C 0 0 0 0 0 0 0 0 0 1.4758 3.1761 -0.8009 C 0 0 0 0 0 0 0 0 0 -1.7889 -1.7780 -0.2275 C 0 0 0 0 0 0 0 0 0 -2.1636 0.1189 -1.2874 C 0 0 0 0 0 0 0 0 0 -3.0182 -1.8373 -0.9056 C 0 0 0 0 0 0 0 0 0 -3.7717 -3.0195 -0.8110 C 0 0 0 0 0 0 0 0 0 -2.1293 -3.9176 0.5397 C 0 0 0 0 0 0 0 0 0 1.5653 -1.3303 -0.7685 H 0 0 0 0 0 0 0 0 0 0.2185 -0.3905 0.9980 H 0 0 0 0 0 0 0 0 0 2.6382 1.1321 -1.5922 H 0 0 0 0 0 0 0 0 0 1.6983 2.0350 1.0206 H 0 0 0 0 0 0 0 0 0 1.0395 3.0364 -1.7900 H 0 0 0 0 0 0 0 0 0 2.5282 3.4411 -0.9021 H 0 0 0 0 0 0 0 0 0 1.4621 -0.4851 -2.8939 H 0 0 0 0 0 0 0 0 0 3.7981 1.0160 0.3796 H 0 0 0 0 0 0 0 0 0 -2.0399 1.1247 -1.6608 H 0 0 0 0 0 0 0 0 0 0.8870 5.0222 -0.6552 H 0 0 0 0 0 0 0 0 0 -1.7743 -4.7561 1.1204 H 0 0 0 0 0 0 0 0 0 -5.5013 -3.9573 -1.3832 H 0 0 0 0 0 0 0 0 0 -5.3335 -2.3965 -1.9819 H 0 0 0 0 0 0 0 0 0 1 11 1 0 2 0 0 1 13 1 0 2 0 0 10 2 1 0 2 0 0 2 26 1 0 2 0 0 12 3 1 0 2 0 0 3 27 1 0 2 0 0 4 14 1 0 2 0 0 4 29 1 0 2 0 0 11 5 1 0 2 0 0 5 15 1 0 2 0 0 5 16 1 0 2 0 0 6 16 2 0 2 0 0 6 17 1 0 2 0 0 7 15 2 0 2 0 0 7 19 1 0 2 0 0 8 18 1 0 2 0 0 8 19 2 0 2 0 0 9 18 1 0 2 0 0 9 31 1 0 2 0 0 9 32 1 0 2 0 0 10 11 1 0 2 0 0 10 12 1 0 2 0 0 10 20 1 0 2 0 0 11 21 1 0 2 0 0 12 13 1 0 2 0 0 12 22 1 0 2 0 0 13 14 1 0 2 0 0 13 23 1 0 2 0 0 14 24 1 0 2 0 0 14 25 1 0 2 0 0 15 17 1 0 2 0 0 16 28 1 0 2 0 0 17 18 2 0 2 0 0 19 30 1 0 2 0 0 M END > VIDARABINE > DISCONTINUED > 1012 $$$$ edesign 83 85 0 0 0 0 0 0 0 0999 -2.4279 1.5970 1.3071 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8981 4.3300 -0.3178 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0359 3.4199 1.3697 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9071 4.8414 0.7013 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1660 0.5718 2.1709 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3994 4.1455 -0.0851 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4802 3.5946 1.4786 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1535 -0.4395 2.7206 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0474 5.5210 0.1093 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7342 4.6493 1.9542 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8012 0.9401 0.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6834 5.1024 -1.4975 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4346 2.2554 2.0957 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3231 5.0046 0.8030 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3593 -1.0252 1.5477 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6760 6.4109 -1.0823 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1538 6.4240 -1.2395 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7579 0.1208 0.7310 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1859 4.4820 1.8499 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9948 5.0165 2.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2087 6.0708 1.2858 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3074 5.8961 1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5210 5.6360 3.7149 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8642 -1.5171 3.4217 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4881 4.8444 2.6788 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8131 1.2387 3.2565 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6079 3.3493 1.0831 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1325 2.4463 0.9326 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4676 5.3770 0.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6185 7.2679 0.5395 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3108 -1.8571 2.0483 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1441 7.7410 -0.8499 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7708 7.3369 -2.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0653 -0.4545 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9969 5.5704 1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3081 7.4516 -2.4783 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9794 5.9897 0.0566 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1155 5.3940 3.8391 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7184 0.6092 -1.1191 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4909 5.2927 1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1385 2.3336 0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4269 3.3540 -0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 3.3078 0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6286 4.7293 -0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9086 0.0520 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8444 3.6516 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7587 3.7067 2.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4731 0.0616 3.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6794 5.9717 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4558 4.7614 3.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0232 -1.6156 0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1344 6.0162 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6990 6.7979 -0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1127 0.7216 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5649 3.9866 1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4872 6.1829 2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5858 5.7840 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8049 6.7720 1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3806 -1.0835 4.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5462 -1.8836 2.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7272 3.7836 2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4343 1.8691 2.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2611 2.4683 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0756 2.5441 1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6550 4.8008 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0336 8.0245 0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5596 7.4841 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1621 -2.2039 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1043 7.6858 -0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2056 8.3246 -2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1486 6.9145 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48 1 0 0 0 0 9 16 1 0 0 0 0 9 29 1 0 0 0 0 9 49 1 0 0 0 0 10 19 1 0 0 0 0 10 22 1 0 0 0 0 10 50 1 0 0 0 0 11 18 1 0 0 0 0 12 17 1 0 0 0 0 15 31 1 0 0 0 0 15 18 1 0 0 0 0 15 51 1 0 0 0 0 16 32 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 17 33 1 0 0 0 0 17 53 1 0 0 0 0 18 34 1 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 21 30 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 35 1 0 0 0 0 25 38 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 33 36 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 39 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 35 40 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 37 40 1 0 0 0 0 37 78 1 0 0 0 0 37 79 1 0 0 0 0 38 80 1 0 0 0 0 39 81 1 0 0 0 0 40 82 1 0 0 0 0 40 83 1 0 0 0 0 M END > AMIKACIN > 1013 $$$$ edesign 41 43 0 0 0 0 0 0 0 0999 -0.0164 1.3584 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4503 1.5416 -0.0035 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4829 0.0431 -0.2827 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7505 2.0011 -1.0859 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7348 2.5957 -1.4823 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8184 -0.2822 -1.6712 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1021 2.4376 -0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3444 -1.4857 -1.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6895 -1.8204 -3.4014 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2571 -3.2148 -3.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0083 3.2391 -1.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8211 -0.8810 0.1578 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -4.7606 -2.9947 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1096 2.6336 -1.4473 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8571 -5.8435 -3.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2789 2.6112 0.6004 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4730 -3.6216 -3.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5401 -2.2995 -1.0954 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7825 -4.9683 -3.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4465 -1.7431 -4.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5142 -2.0035 -5.5649 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3888 -1.4468 -3.7464 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 3.5181 -3.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2138 4.4730 -0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9225 1.8858 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0795 -0.5184 0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8878 1.2794 -1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6619 0.3687 -2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4277 -1.1096 -3.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9768 2.9137 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9239 -6.9173 -3.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1905 -2.9038 -4.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7444 -5.3188 -4.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7166 -1.9540 -6.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2556 2.6021 -3.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3881 3.8703 -3.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3087 4.2807 -3.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4581 5.2703 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2465 4.8075 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0113 4.2202 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 13 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 4 7 1 0 0 0 0 4 27 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 28 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 8 15 1 0 0 0 0 8 17 2 0 0 0 0 9 10 1 0 0 0 0 9 19 2 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 18 2 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 14 16 1 0 0 0 0 15 31 1 0 0 0 0 16 20 2 0 0 0 0 16 32 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > TICARCILLIN > 1014 $$$$ edesign 51 54 0 0 0 0 0 0 0 0999 0.0082 1.3572 0.1304 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 0.0339 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4244 -0.0795 -0.2752 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4793 1.4140 -0.0379 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5572 7.0070 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8943 2.4356 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8403 8.1401 1.0763 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4433 6.9083 -0.5758 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2617 7.8972 -0.5387 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9642 8.6888 0.4343 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 -0.4635 -1.6834 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 2.4358 -1.5114 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4924 3.5760 -0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0165 -1.6855 -2.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2679 2.2985 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2443 5.8809 0.7273 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8608 3.9094 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1467 -2.0805 -3.4579 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8344 -0.7803 0.5293 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5279 4.6670 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3307 -2.4673 -1.1371 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2638 1.9195 -0.2556 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1756 -4.2162 -4.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 2.5272 1.7397 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 -5.3738 -4.6697 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1821 -1.2117 -4.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5531 -3.4717 -3.5456 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1283 8.6787 2.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0345 1.7146 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7936 -0.0765 -4.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5208 -1.5469 -4.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4705 -0.7500 -4.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7434 0.7204 -5.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0815 0.3819 -5.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0710 -0.6570 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2997 0.1618 -2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4184 4.4473 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7471 4.5572 -1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1868 -1.9502 -3.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 5.1572 -1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5221 4.2348 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1649 1.8295 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5695 -3.7804 -5.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3341 9.3447 1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8252 9.2334 2.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6958 7.8588 2.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7481 0.1877 -4.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8247 -2.4313 -3.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5165 -1.0115 -4.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4398 1.6072 -5.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8236 1.0045 -5.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 19 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 35 1 0 0 0 0 4 12 1 0 0 0 0 4 29 1 0 0 0 0 5 16 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 13 2 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 12 17 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 21 2 0 0 0 0 15 22 1 0 0 0 0 15 24 2 0 0 0 0 16 20 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 22 42 1 0 0 0 0 23 27 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 30 33 1 0 0 0 0 30 47 1 0 0 0 0 31 32 2 0 0 0 0 31 48 1 0 0 0 0 32 34 1 0 0 0 0 32 49 1 0 0 0 0 33 34 2 0 0 0 0 33 50 1 0 0 0 0 34 51 1 0 0 0 0 M END > CEFAMANDOLE NAFATE > DISCONTINUED > 1015 $$$$ edesign 46 48 0 0 0 0 0 0 0 0 0 -0.0229 1.8355 0.0121 S 0 0 0 0 0 0 0 0 0 1.3921 -1.8242 2.2336 O 0 0 0 0 0 0 0 0 0 4.6543 1.1844 1.0140 O 0 0 0 0 0 0 0 0 0 -2.4388 -1.1720 3.1276 O 0 0 0 0 0 0 0 0 0 3.9109 -0.4246 -0.3058 O 0 0 0 0 0 0 0 0 0 1.3749 -0.3291 0.4287 N 0 0 0 0 0 0 0 0 0 -1.0398 0.3184 2.2653 N 0 0 0 0 0 0 0 0 0 -1.3594 1.8012 4.6026 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -0.5646 -0.6403 1.2646 C 0 0 0 0 0 0 0 0 0 2.2248 0.8120 0.7804 C 0 0 0 0 0 0 0 0 0 1.8089 2.0890 -0.0040 C 0 0 0 0 0 0 0 0 0 0.8673 -1.0684 1.4435 C 0 0 0 0 0 0 0 0 0 -2.4720 0.9379 4.1846 C 0 0 0 0 0 0 0 0 0 2.3657 2.0803 -1.4291 C 0 0 0 0 0 0 0 0 0 2.2073 3.3632 0.7434 C 0 0 0 0 0 0 0 0 0 -3.0143 0.1811 5.3987 C 0 0 0 0 0 0 0 0 0 -3.5847 1.7966 3.5801 C 0 0 0 0 0 0 0 0 0 -1.9832 -0.0483 3.1552 C 0 0 0 0 0 0 0 0 0 3.6582 0.4784 0.4562 C 0 0 0 0 0 0 0 0 0 -3.5106 1.1823 6.4438 C 0 0 0 0 0 0 0 0 0 -4.0809 2.7978 4.6252 C 0 0 0 0 0 0 0 0 0 -4.6233 2.0411 5.8393 C 0 0 0 0 0 0 0 0 0 -0.3194 -0.4531 -0.9377 H 0 0 0 0 0 0 0 0 0 -1.2612 -1.4588 1.0833 H 0 0 0 0 0 0 0 0 0 2.1383 1.0056 1.8496 H 0 0 0 0 0 0 0 0 0 -0.6754 1.2171 2.2874 H 0 0 0 0 0 0 0 0 0 1.9215 2.8974 -1.9977 H 0 0 0 0 0 0 0 0 0 3.4479 2.2063 -1.3971 H 0 0 0 0 0 0 0 0 0 2.1243 1.1313 -1.9077 H 0 0 0 0 0 0 0 0 0 1.8559 3.3051 1.7735 H 0 0 0 0 0 0 0 0 0 3.2925 3.4652 0.7349 H 0 0 0 0 0 0 0 0 0 1.7573 4.2271 0.2542 H 0 0 0 0 0 0 0 0 0 -3.8398 -0.4595 5.0885 H 0 0 0 0 0 0 0 0 0 -2.2216 -0.4307 5.8293 H 0 0 0 0 0 0 0 0 0 -3.1983 2.3357 2.7152 H 0 0 0 0 0 0 0 0 0 -4.4102 1.1560 3.2699 H 0 0 0 0 0 0 0 0 0 -3.8969 0.6432 7.3087 H 0 0 0 0 0 0 0 0 0 -2.6850 1.8230 6.7539 H 0 0 0 0 0 0 0 0 0 -3.2554 3.4385 4.9354 H 0 0 0 0 0 0 0 0 0 -4.8736 3.4096 4.1946 H 0 0 0 0 0 0 0 0 0 -5.4488 1.4004 5.5291 H 0 0 0 0 0 0 0 0 0 -4.9768 2.7544 6.5839 H 0 0 0 0 0 0 0 0 0 -1.0353 2.2778 3.7744 H 0 0 0 0 0 0 0 0 0 -1.7515 2.5066 5.2083 H 0 0 0 0 0 0 0 0 0 5.5741 0.9703 0.8060 H 0 0 0 0 0 0 0 0 0 1 9 1 0 2 0 0 1 12 1 0 2 0 0 2 13 2 0 2 0 0 3 20 1 0 2 0 0 3 46 1 0 2 0 0 4 19 2 0 2 0 0 5 20 2 0 2 0 0 6 9 1 0 2 0 0 6 11 1 0 2 0 0 6 13 1 0 2 0 0 10 7 1 0 2 0 0 7 19 1 0 2 0 0 7 27 1 0 2 0 0 8 14 1 0 2 0 0 8 44 1 0 2 0 0 8 45 1 0 2 0 0 9 10 1 0 2 0 0 9 24 1 0 2 0 0 10 13 1 0 2 0 0 10 25 1 0 2 0 0 11 12 1 0 2 0 0 11 20 1 0 2 0 0 11 26 1 0 2 0 0 12 15 1 0 2 0 0 12 16 1 0 2 0 0 14 17 1 0 2 0 0 14 18 1 0 2 0 0 14 19 1 0 2 0 0 15 28 1 0 2 0 0 15 29 1 0 2 0 0 15 30 1 0 2 0 0 16 31 1 0 2 0 0 16 32 1 0 2 0 0 16 33 1 0 2 0 0 17 21 1 0 2 0 0 17 34 1 0 2 0 0 17 35 1 0 2 0 0 18 22 1 0 2 0 0 18 36 1 0 2 0 0 18 37 1 0 2 0 0 21 23 1 0 2 0 0 21 38 1 0 2 0 0 21 39 1 0 2 0 0 22 23 1 0 2 0 0 22 40 1 0 2 0 0 22 41 1 0 2 0 0 23 42 1 0 2 0 0 23 43 1 0 2 0 0 M END > CYCLACILLIN > DISCONTINUED > 1016 $$$$ edesign 94 97 0 0 0 0 0 0 0 0999 0.0585 1.8373 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1452 0.5381 0.0758 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0474 2.4419 0.7430 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 2.5434 0.3365 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0948 4.0043 0.7550 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8095 2.4882 -1.0965 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3360 4.8577 -0.3656 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0960 4.3413 1.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0767 3.1460 -1.1549 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8255 3.1900 -2.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3871 4.5018 -1.3730 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3536 4.7733 3.1317 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9110 4.3281 -0.7997 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3091 5.6224 -2.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0279 4.2400 3.1163 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2918 6.2765 3.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 5.8517 -2.8082 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0508 3.2980 4.1879 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7046 6.9486 4.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7501 4.5996 -3.1439 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2235 6.7925 -4.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4005 2.5786 4.1349 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0832 3.9828 5.4319 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6742 8.4067 4.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3967 7.7469 -3.8719 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4555 3.5289 4.2964 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4615 1.5471 5.2671 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1808 2.9975 6.4586 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1231 9.1964 4.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1535 9.2281 -4.1578 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8925 8.3941 -5.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8065 0.9594 5.3265 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 2.2535 6.5914 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5176 3.6784 7.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2531 10.5608 4.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9419 10.2504 -3.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0543 1.2858 7.6385 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3853 11.0064 3.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4043 10.8006 -2.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5038 12.3076 3.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1703 11.7947 -1.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5112 12.4781 2.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2982 12.0818 -1.8678 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6377 12.3918 -0.4348 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6808 13.7491 1.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3536 13.4390 0.2641 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7926 12.9845 0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1307 7.4830 -3.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0815 4.1589 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7528 2.5683 4.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9992 0.0861 0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9761 2.0548 1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9257 1.4481 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7435 5.1523 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7035 3.4628 2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3794 3.0887 -2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0431 2.5531 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3149 3.4049 -2.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8854 4.4043 4.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1527 5.1721 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8882 5.3444 -3.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7164 6.5389 -1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7399 6.8377 2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6873 6.2985 -1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2449 6.4410 4.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0.7834 13.0821 3.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2094 11.6601 2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7041 14.1984 1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3017 14.4432 2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3642 14.3391 -0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3295 12.9352 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2874 13.6956 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7860 11.9990 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 51 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 52 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 49 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 53 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 54 1 0 0 0 0 8 55 1 0 0 0 0 9 56 1 0 0 0 0 10 11 1 0 0 0 0 10 57 1 0 0 0 0 10 58 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 59 1 0 0 0 0 13 60 1 0 0 0 0 14 17 1 0 0 0 0 14 61 1 0 0 0 0 14 62 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 63 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 64 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 50 1 0 0 0 0 19 24 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 21 25 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 22 69 1 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 24 70 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 25 48 1 0 0 0 0 26 71 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 27 72 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 28 73 1 0 0 0 0 29 35 1 0 0 0 0 29 74 1 0 0 0 0 30 31 1 0 0 0 0 30 36 1 0 0 0 0 30 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 33 37 1 0 0 0 0 33 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 35 38 2 0 0 0 0 35 82 1 0 0 0 0 36 39 2 0 0 0 0 36 83 1 0 0 0 0 37 84 1 0 0 0 0 38 40 1 0 0 0 0 38 85 1 0 0 0 0 39 41 1 0 0 0 0 39 86 1 0 0 0 0 40 42 2 0 0 0 0 40 87 1 0 0 0 0 41 43 2 0 0 0 0 41 44 1 0 0 0 0 42 45 1 0 0 0 0 42 88 1 0 0 0 0 44 46 1 0 0 0 0 45 46 1 0 0 0 0 45 89 1 0 0 0 0 45 90 1 0 0 0 0 46 47 1 0 0 0 0 46 91 1 0 0 0 0 47 92 1 0 0 0 0 47 93 1 0 0 0 0 47 94 1 0 0 0 0 M END > NATAMYCIN > 1017 $$$$ edesign 45 47 0 0 0 0 0 0 0 0999 0.0184 1.4174 -0.1567 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4285 0.0211 0.0765 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 -0.0885 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5342 1.5016 -0.0725 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4389 -0.8345 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 2.1309 1.5026 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 1.8802 1.0593 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4441 -0.3190 1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3767 -2.2847 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4019 1.2807 2.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4805 -1.2726 3.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0947 1.7568 3.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6404 0.9266 4.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7018 1.1147 1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6290 -1.0020 -0.4893 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3354 -0.5873 5.3053 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5147 2.0114 -1.3420 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4534 -1.3048 1.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4016 -3.0788 0.6769 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4220 -0.6084 2.6153 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1892 -0.8399 6.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5775 -2.4727 2.9532 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4014 -2.7643 -0.2344 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3833 0.3581 2.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4054 1.1323 5.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 0.2297 6.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4326 -0.6062 3.7991 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0400 1.8645 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9379 1.9432 -1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2831 2.6181 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 2.8031 3.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1732 1.6553 3.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4301 1.5091 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1198 1.1804 2.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9438 -2.0618 2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9660 -1.7836 0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3937 -4.0174 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1593 -1.6376 7.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0489 1.9902 5.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4597 0.3704 7.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3201 0.3376 3.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2303 -1.0706 4.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2465 0.9011 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2617 2.4896 -0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3912 2.3868 -2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 15 2 0 0 0 0 4 6 1 0 0 0 0 4 28 1 0 0 0 0 5 9 1 0 0 0 0 5 8 2 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 23 2 0 0 0 0 10 12 1 0 0 0 0 10 24 2 0 0 0 0 11 20 1 0 0 0 0 11 22 2 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 25 2 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 21 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 21 26 2 0 0 0 0 21 38 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > CEFOXITIN > 1018 $$$$ edesign 54 57 0 0 0 0 0 0 0 0999 0.0492 1.3765 0.9419 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5560 1.4998 0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 -0.0665 0.4805 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3396 0.3224 2.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3670 2.1013 0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4015 1.3552 2.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6219 -0.7465 2.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6932 0.0046 0.6698 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 2.3055 0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9067 -0.4516 1.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0594 1.6783 0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4842 -0.0452 -0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1582 0.3139 1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0201 -0.8909 0.6468 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4349 -0.6830 1.2013 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8151 -0.2642 -0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9858 0.4293 4.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2267 2.4112 0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4036 -0.2833 1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0053 -0.4621 -0.3549 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0113 2.1829 3.1770 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6382 3.5174 0.7130 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8533 -1.4941 2.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9100 2.0382 0.1148 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9686 1.1321 4.2835 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3473 3.4475 0.9641 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4629 -1.6934 2.4539 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4623 1.7926 0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5497 0.4606 1.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4960 -2.0847 0.9300 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4886 -0.2516 5.1947 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5247 -1.9551 1.8351 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1520 3.7196 0.3149 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5172 -0.9361 -1.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2429 -1.2016 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7795 -1.9405 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3462 -0.5172 2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9589 -2.0974 2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7043 -1.7388 2.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0530 2.9142 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8182 3.9569 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8018 -1.6551 3.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3646 2.3575 0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5192 -0.0037 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 -2.1788 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6639 -0.7537 5.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9555 -0.2396 6.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1637 4.2309 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4559 -2.0243 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2047 -0.6175 -2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 -0.5181 -1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9662 -1.0152 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0253 -2.2685 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6556 -0.8699 0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 24 1 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 4 17 1 0 0 0 0 5 26 1 0 0 0 0 6 21 2 0 0 0 0 7 27 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 22 2 0 0 0 0 10 23 2 0 0 0 0 10 13 1 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 14 36 1 0 0 0 0 15 30 1 0 0 0 0 15 37 1 0 0 0 0 17 25 2 0 0 0 0 17 31 1 0 0 0 0 18 28 1 0 0 0 0 18 33 1 0 0 0 0 19 29 1 0 0 0 0 19 32 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 29 2 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 33 48 1 0 0 0 0 34 49 1 0 0 0 0 34 50 1 0 0 0 0 34 51 1 0 0 0 0 35 52 1 0 0 0 0 35 53 1 0 0 0 0 35 54 1 0 0 0 0 M END > MECLOCYCLINE > DISCONTINUED > 1019 $$$$ edesign 59 61 0 0 0 0 0 0 0 0999 -0.1444 1.5407 -0.3806 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1138 0.0687 -0.4478 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1992 1.5604 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4088 0.0765 -0.4083 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6810 2.1159 0.8561 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9031 -0.4462 1.1323 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7224 1.1669 1.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3426 3.4329 0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9837 -0.3350 0.8748 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2798 -0.6977 0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5759 4.3180 1.5234 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4284 5.4925 0.6230 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4753 5.1649 1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8712 -1.1209 2.2671 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1057 5.6320 1.2055 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9754 2.4708 -0.7480 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 3.6921 -0.5941 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9701 -0.6834 -0.0499 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3002 4.8969 2.5732 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4938 -2.5521 2.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3342 -1.0027 2.2085 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7162 5.1343 0.8830 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8237 1.4029 3.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0911 1.2784 0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5605 -0.3729 -1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1791 6.3274 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4517 -2.8340 3.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1861 -3.5829 1.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8460 4.7808 1.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1312 4.8214 0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1056 -4.1468 3.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8400 -4.8956 2.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8013 -5.1776 3.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8850 -0.3951 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1379 2.2875 1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4316 -0.3464 1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4863 -0.4797 3.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1707 6.2276 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6447 -1.6099 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5373 -0.0587 1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1294 2.4323 3.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 0.7220 3.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8531 1.2225 3.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.0115 -0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7925 0.6010 1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4559 2.3020 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1142 5.7318 -0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5769 7.3138 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1862 6.4321 0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9081 -2.0286 3.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9972 -3.3625 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7023 3.7764 2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9224 5.4908 2.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9794 4.5560 1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2749 5.8258 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0548 4.1114 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2919 -4.3670 4.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3807 -5.7009 1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5311 -6.2033 3.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 4 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 16 2 0 0 0 0 4 9 1 0 0 0 0 4 34 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 17 2 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 18 2 0 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 13 19 2 0 0 0 0 13 22 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 37 1 0 0 0 0 15 26 1 0 0 0 0 15 38 1 0 0 0 0 20 27 2 0 0 0 0 20 28 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 29 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 31 1 0 0 0 0 27 50 1 0 0 0 0 28 32 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 33 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > BACAMPICILLIN > DISCONTINUED > 1020 $$$$ edesign 38 40 0 0 0 0 0 0 0 0 0 4.0446 1.8540 1.5068 Cl 0 0 0 0 0 0 0 0 0 -0.0226 1.8177 0.0120 S 0 0 0 0 0 0 0 0 0 -0.1308 -2.0685 2.4477 O 0 0 0 0 0 0 0 0 0 -3.7905 -1.2055 1.1082 O 0 0 0 0 0 0 0 0 0 4.1977 -0.1358 2.7523 O 0 0 0 0 0 0 0 0 0 2.6301 -1.7035 2.8873 O 0 0 0 0 0 0 0 0 0 0.8585 -0.4238 1.1417 N 0 0 0 0 0 0 0 0 0 -2.1243 0.2458 1.3070 N 0 0 0 0 0 0 0 0 0 -5.5371 0.0850 2.6402 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -1.1838 -0.6784 0.6686 C 0 0 0 0 0 0 0 0 0 -0.1117 -1.2114 1.5896 C 0 0 0 0 0 0 0 0 0 2.1165 0.0928 1.4947 C 0 0 0 0 0 0 0 0 0 1.7697 2.1082 -0.0035 C 0 0 0 0 0 0 0 0 0 2.5032 1.2562 0.9772 C 0 0 0 0 0 0 0 0 0 -3.4111 -0.1154 1.4806 C 0 0 0 0 0 0 0 0 0 -4.3786 0.8353 2.1372 C 0 0 0 0 0 0 0 0 0 2.9927 -0.6413 2.4209 C 0 0 0 0 0 0 0 0 0 -4.8405 1.8570 1.1304 C 0 0 0 0 0 0 0 0 0 -4.2748 3.1183 1.1163 C 0 0 0 0 0 0 0 0 0 -5.8258 1.5312 0.2172 C 0 0 0 0 0 0 0 0 0 -4.6985 4.0555 0.1928 C 0 0 0 0 0 0 0 0 0 -6.2494 2.4684 -0.7064 C 0 0 0 0 0 0 0 0 0 -5.6875 3.7314 -0.7170 C 0 0 0 0 0 0 0 0 0 0.2887 -0.4292 -0.9599 H 0 0 0 0 0 0 0 0 0 -1.6710 -1.4382 0.0576 H 0 0 0 0 0 0 0 0 0 -1.8209 1.1177 1.6048 H 0 0 0 0 0 0 0 0 0 2.1507 1.9006 -1.0034 H 0 0 0 0 0 0 0 0 0 1.9579 3.1559 0.2313 H 0 0 0 0 0 0 0 0 0 -3.8847 1.3405 2.9672 H 0 0 0 0 0 0 0 0 0 -6.2008 0.7670 2.9756 H 0 0 0 0 0 0 0 0 0 -5.9608 -0.3637 1.8420 H 0 0 0 0 0 0 0 0 0 -3.5021 3.3715 1.8271 H 0 0 0 0 0 0 0 0 0 -6.2643 0.5443 0.2251 H 0 0 0 0 0 0 0 0 0 4.7736 -0.6183 3.3611 H 0 0 0 0 0 0 0 0 0 -4.2571 5.0411 0.1823 H 0 0 0 0 0 0 0 0 0 -7.0190 2.2138 -1.4200 H 0 0 0 0 0 0 0 0 0 -6.0188 4.4638 -1.4383 H 0 0 0 0 0 0 0 0 0 1 15 1 0 2 0 0 2 10 1 0 2 0 0 2 14 1 0 2 0 0 3 12 2 0 2 0 0 4 16 2 0 2 0 0 5 18 1 0 2 0 0 5 35 1 0 2 0 0 6 18 2 0 2 0 0 7 10 1 0 2 0 0 7 12 1 0 2 0 0 7 13 1 0 2 0 0 11 8 1 0 2 0 0 8 16 1 0 2 0 0 8 27 1 0 2 0 0 9 17 1 0 2 0 0 9 31 1 0 2 0 0 9 32 1 0 2 0 0 10 11 1 0 2 0 0 10 25 1 0 2 0 0 11 12 1 0 2 0 0 11 26 1 0 2 0 0 13 15 2 0 2 0 0 13 18 1 0 2 0 0 14 15 1 0 2 0 0 14 28 1 0 2 0 0 14 29 1 0 2 0 0 16 17 1 0 2 0 0 17 19 1 0 2 0 0 17 30 1 0 2 0 0 19 20 2 0 2 0 0 19 21 1 0 2 0 0 20 22 1 0 2 0 0 20 33 1 0 2 0 0 21 23 2 0 2 0 0 21 34 1 0 2 0 0 22 24 2 0 2 0 0 22 36 1 0 2 0 0 23 24 1 0 2 0 0 23 37 1 0 2 0 0 24 38 1 0 2 0 0 M END > CEFACLOR > 1021 $$$$ edesign 43 45 0 0 0 0 0 0 0 0999 -0.0918 1.2631 -0.3556 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2553 0.0328 -0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0969 0.0133 -1.4779 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3560 1.2670 -0.6710 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8569 2.3458 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0581 0.2346 -2.9256 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6823 2.7755 -1.6398 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 -0.7775 -3.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3630 3.5736 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1895 2.1176 0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3001 -0.5498 -5.2590 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5752 0.1222 -5.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9725 3.9881 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1572 -0.7746 -0.7439 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6257 -1.8714 -3.3310 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7903 3.0375 1.2259 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5085 1.3252 -6.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0390 0.3091 -5.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9727 1.5086 -6.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1636 -1.8400 -5.9481 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7414 0.8887 0.6683 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 -0.6250 -5.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2592 4.6844 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7157 2.0825 -6.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7192 -0.8344 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0156 1.1298 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8296 1.1096 -3.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4501 0.0861 -5.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 4.1163 0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8686 4.9431 -1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5414 1.8009 -6.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9802 -0.0320 -5.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8606 2.1231 -6.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2455 -1.6512 -6.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9677 -2.3925 -5.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6156 0.7390 1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8616 -1.1665 -4.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9607 -1.3386 -6.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1465 4.7989 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9834 5.6154 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2961 4.4422 0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7705 2.0341 -7.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6237 3.1245 -6.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 14 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 25 1 0 0 0 0 4 7 1 0 0 0 0 4 26 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 15 2 0 0 0 0 9 13 1 0 0 0 0 9 23 1 0 0 0 0 10 16 2 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 28 1 0 0 0 0 12 17 2 0 0 0 0 12 22 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 17 24 1 0 0 0 0 17 31 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 19 24 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > CEPHRADINE > DISCONTINUED > 1022 $$$$ edesign 74 76 0 0 0 0 0 0 0 0999 -1.6718 -0.2984 0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2141 0.8445 1.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 0.9324 2.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0090 0.0774 1.9628 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4977 -1.2082 1.6285 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4301 -1.0810 0.4124 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5806 -2.0857 1.3132 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7921 -3.7368 3.0653 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2500 -2.3738 2.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7615 -2.3998 2.3061 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0982 -3.4803 1.2765 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6402 -4.8433 1.7994 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1288 -4.8173 2.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5098 -3.5046 1.0558 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7062 -3.7923 -0.3301 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1687 -4.1754 -0.5678 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0673 -3.0158 -0.1232 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6041 -1.7373 -0.8308 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1087 -1.5387 -0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3763 -2.6411 -1.1048 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4607 -3.3041 -0.4884 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8354 -1.8578 -2.2358 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 -0.3532 -0.6644 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3409 -3.7118 3.2922 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1892 -1.1268 1.8178 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9634 -5.8808 0.8108 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3815 -0.5388 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4862 -5.3442 0.1906 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3099 2.1203 3.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6226 1.6596 4.4241 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 -7.1451 1.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4202 -8.2751 0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0213 -4.1201 0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0624 -1.6085 2.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 -0.9526 1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 0.0904 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9217 1.6197 1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 -2.0715 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3027 -3.9566 4.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0102 -1.6040 3.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -2.6196 3.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 -3.2605 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1508 -5.0631 2.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8025 -5.7884 2.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6181 -4.5976 1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0623 -4.6216 -0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3262 -4.3731 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9890 -2.8854 0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9319 -1.4701 0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7774 -0.6181 -1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4301 -3.8925 -1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5306 -1.0344 -2.6408 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-5.0415 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0600 -4.3611 0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 2 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 34 1 0 0 0 0 6 23 1 0 0 0 0 6 38 1 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 13 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 21 33 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 31 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 32 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 M END > NETILMICIN > DISCONTINUED > 1023 $$$$ edesign 63 66 0 0 0 0 0 0 0 0999 0.3258 2.0519 -0.0166 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 0.5821 -0.0815 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0931 -1.6844 4.3110 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6764 1.9538 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.4589 0.1696 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8187 -1.5795 5.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3254 2.6838 1.1344 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7839 -1.3646 4.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8053 0.1533 1.3722 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5267 1.8350 1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2964 -1.8082 5.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0879 0.0126 1.5195 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0775 -1.3837 3.1725 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 -0.4598 1.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9007 -1.8752 4.1791 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6882 -0.9189 3.1597 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8200 4.0496 0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7246 -2.1389 3.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5487 2.7919 -0.0834 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2814 -1.3032 6.4941 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2402 -1.0589 5.3634 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1427 -1.5961 2.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9418 -1.9312 6.4026 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1457 -0.5153 0.8799 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1097 4.9616 1.6747 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9558 4.3238 -0.4355 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7773 -2.0471 3.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8156 2.0943 3.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7735 2.0571 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3191 -2.2315 4.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1177 0.1715 -1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6982 -1.7981 4.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0174 -3.3300 3.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1690 -0.9611 4.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1819 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0 1.5082 -0.7950 4.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8577 -3.5237 2.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2244 -1.2262 4.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9081 -0.3047 3.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9802 -0.4474 5.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3691 -5.3670 3.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0198 -2.6384 5.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4535 -4.9254 4.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 2 5 1 0 0 0 0 2 31 1 0 0 0 0 3 8 1 0 0 0 0 3 6 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 19 2 0 0 0 0 5 12 1 0 0 0 0 5 38 1 0 0 0 0 6 11 1 0 0 0 0 6 20 2 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 39 1 0 0 0 0 8 13 1 0 0 0 0 8 21 2 0 0 0 0 9 10 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 23 2 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 24 2 0 0 0 0 15 22 1 0 0 0 0 15 30 1 0 0 0 0 16 27 1 0 0 0 0 16 42 1 0 0 0 0 17 25 1 0 0 0 0 17 26 2 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 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0 0 0 0 0 0 0 0 0 -1.3680 3.1050 -0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 1.4739 -4.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1179 1.5205 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0339 -0.9077 -5.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7180 0.7067 -6.4619 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0023 3.6550 -1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2514 -2.9433 -3.8136 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2794 -1.3345 -0.1956 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5096 4.0594 -1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8193 6.3544 -1.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2773 -2.4940 -1.2875 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0713 2.4697 -0.3418 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4248 0.3701 -0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9915 5.3154 -1.5952 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9768 6.2750 -1.4503 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6218 2.7687 -4.7930 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4175 -3.9582 -2.8402 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3050 7.6198 -2.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0564 -5.0567 -3.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5482 -0.8304 0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 1.4647 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2345 0.1334 -2.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4412 -1.7928 -6.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3131 4.1869 -0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0275 4.3598 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1985 3.6276 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0353 4.2387 -0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9902 2.2507 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2973 3.0471 -3.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6287 3.3972 -5.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2716 7.4742 -2.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9178 7.8651 -3.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3537 8.4353 -1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4293 -5.4061 -4.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0213 -4.7349 -3.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2061 -5.8669 -2.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 19 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 31 1 0 0 0 0 4 11 1 0 0 0 0 4 32 1 0 0 0 0 5 12 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 15 2 0 0 0 0 7 10 1 0 0 0 0 7 18 2 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 22 2 0 0 0 0 11 17 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 13 27 1 0 0 0 0 13 16 1 0 0 0 0 14 23 1 0 0 0 0 14 24 2 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 28 1 0 0 0 0 20 25 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 25 1 0 0 0 0 21 26 2 0 0 0 0 21 29 1 0 0 0 0 23 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 28 30 1 0 0 0 0 29 42 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 M END > CEFOTAXIME > 1025 $$$$ edesign 56 59 0 0 0 0 0 0 0 0999 0.1576 1.9412 -0.5234 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3986 0.1977 0.4052 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5948 0.6371 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3632 1.3077 0.1528 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4273 3.0395 0.2499 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4260 -3.7021 4.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6298 -0.8390 1.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2540 -4.7677 4.1939 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8235 -3.5589 5.2443 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6866 2.8762 1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 -4.4633 6.0682 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0806 -5.2358 5.5081 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6217 -0.5331 2.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7229 1.8096 1.4446 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 4.0060 2.3577 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1266 -2.1038 1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3665 5.1975 2.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2033 -2.6924 2.6570 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3846 0.7524 2.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6453 0.1867 -0.7761 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 -1.5226 3.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4770 3.5689 3.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3982 2.2959 -1.8866 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4358 1.8201 2.1032 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1772 -2.2820 0.5537 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6997 6.3275 2.9575 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1971 -2.9857 2.1495 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6723 5.1356 1.7003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7418 3.5624 4.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3857 3.1696 4.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1401 -5.3159 3.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8234 2.7665 6.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5561 2.7685 5.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9175 3.1621 5.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9937 2.3718 7.7015 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8784 2.3787 -2.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2036 1.0781 -0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6278 3.8842 -0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2535 4.2775 1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 1.0847 3.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3329 0.5589 1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3864 -0.9917 4.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -2.0646 3.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6733 -3.1118 0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1082 7.0921 2.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5931 3.8708 3.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6006 3.1711 4.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1148 -4.8322 3.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2560 -6.3887 3.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7089 -5.1345 2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2971 2.4609 6.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9056 3.1575 6.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9038 3.1630 8.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 3.0497 -1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7551 2.7622 -3.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3298 1.3873 -2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 23 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 20 2 0 0 0 0 4 14 1 0 0 0 0 4 37 1 0 0 0 0 5 10 1 0 0 0 0 5 38 1 0 0 0 0 6 18 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 16 1 0 0 0 0 7 13 2 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 10 15 1 0 0 0 0 10 24 2 0 0 0 0 11 12 2 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 15 39 1 0 0 0 0 16 25 1 0 0 0 0 16 27 2 0 0 0 0 17 26 1 0 0 0 0 17 28 2 0 0 0 0 18 21 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 29 1 0 0 0 0 22 30 2 0 0 0 0 23 36 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 29 34 2 0 0 0 0 29 46 1 0 0 0 0 30 33 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 32 34 1 0 0 0 0 33 51 1 0 0 0 0 34 52 1 0 0 0 0 35 53 1 0 0 0 0 36 54 1 0 0 0 0 36 55 1 0 0 0 0 36 56 1 0 0 0 0 M END > MOXALACTAM > DISCONTINUED > 1026 $$$$ edesign 71 75 0 0 0 0 0 0 0 0999 -0.4304 0.9202 0.1942 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3360 -5.1452 -4.0759 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -0.3818 0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2788 -0.2132 0.0247 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0110 1.2572 0.2613 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3442 -5.9302 -5.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7039 -3.9553 -4.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0329 5.9752 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4977 1.8112 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6313 7.0149 0.6499 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7197 5.7385 -1.0745 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9326 -7.3029 -5.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7068 6.5542 -1.1718 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7231 7.3599 -0.1657 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6949 -0.5298 -1.3438 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3627 2.3598 -1.1463 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2394 3.0206 -0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 -3.1984 -2.9928 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4294 -1.6335 -1.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2195 -7.8119 -3.8639 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8575 -1.9591 -2.9943 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8839 1.4046 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0065 -5.5845 -2.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5997 5.1074 0.5676 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0923 3.6164 -0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9035 -1.3473 0.4634 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4357 3.8992 -0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8806 -5.5295 -6.2187 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1926 -3.5648 -5.1372 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8373 -7.0846 -2.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1482 -7.9492 -6.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7013 -0.8340 -3.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7457 -2.3646 -0.6721 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6470 0.8640 -0.7082 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3387 1.5568 1.3788 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1392 0.1056 -4.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0347 -0.7397 -3.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2277 7.6451 1.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2502 1.2315 -4.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8104 0.2907 -3.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9106 1.1379 -4.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9184 -9.0948 -3.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3528 1.6337 1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0110 2.2464 -5.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8945 -10.2306 -3.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9116 -0.6757 0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4419 0.0550 -2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1092 -3.4742 -2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 -2.0864 -3.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0692 -5.3522 -2.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5785 -5.0582 -1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4105 4.2295 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 4.2536 -1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3033 4.4218 -1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3347 3.2846 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7949 -7.2998 -2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4665 -7.4098 -1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5564 0.5973 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 0.0321 -4.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4702 -1.4721 -2.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5317 8.4579 1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1079 8.0407 2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7433 6.9054 2.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8530 0.3614 -3.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4712 1.8713 -5.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5670 -9.2294 -4.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5192 -9.1057 -2.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3977 1.9324 -5.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4145 -11.1852 -3.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2459 -10.0960 -2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2937 -10.2198 -4.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 7 1 0 0 0 0 2 6 1 0 0 0 0 2 23 1 0 0 0 0 3 26 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 46 1 0 0 0 0 5 16 1 0 0 0 0 5 43 1 0 0 0 0 6 12 1 0 0 0 0 6 28 2 0 0 0 0 7 18 1 0 0 0 0 7 29 2 0 0 0 0 8 24 1 0 0 0 0 8 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0.2006 S 0 0 0 0 0 0 0 0 0 5.0337 1.5828 -0.0155 S 0 0 0 0 0 0 0 0 0 0.0395 -2.2706 2.2400 O 0 0 0 0 0 0 0 0 0 3.1754 -0.6485 3.4962 O 0 0 0 0 0 0 0 0 0 -3.7131 -1.3596 1.2296 O 0 0 0 0 0 0 0 0 0 3.8742 -1.5699 1.6007 O 0 0 0 0 0 0 0 0 0 8.9463 0.0261 -2.4290 O 0 0 0 0 0 0 0 0 0 8.5830 -0.0923 -0.2525 O 0 0 0 0 0 0 0 0 0 0.9157 -0.4849 1.0432 N 0 0 0 0 0 0 0 0 0 -2.0596 0.1008 1.4645 N 0 0 0 0 0 0 0 0 0 7.7100 2.3453 0.1542 N 0 0 0 0 0 0 0 0 0 6.6111 2.6539 1.9729 N 0 0 0 0 0 0 0 0 0 -4.6779 -0.3921 5.5972 N 0 0 0 0 0 0 0 0 0 8.5410 2.8916 1.1479 N 0 0 0 0 0 0 0 0 0 7.8127 3.0457 2.2003 N 0 0 0 0 0 0 0 0 0 -0.0201 0.0259 0.0079 C 0 0 0 0 0 0 0 0 0 -1.1492 -0.7359 0.6788 C 0 0 0 0 0 0 0 0 0 -0.0109 -1.3332 1.4719 C 0 0 0 0 0 0 0 0 0 2.1846 0.0206 1.3640 C 0 0 0 0 0 0 0 0 0 2.5189 1.2349 0.9438 C 0 0 0 0 0 0 0 0 0 1.7117 2.1653 0.1020 C 0 0 0 0 0 0 0 0 0 3.8764 1.7331 1.3680 C 0 0 0 0 0 0 0 0 0 -3.3266 -0.3033 1.6832 C 0 0 0 0 0 0 0 0 0 3.1321 -0.7842 2.1560 C 0 0 0 0 0 0 0 0 0 -4.2632 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2.4241 2.6168 N 0 0 0 0 0 0 0 0 0 -0.8576 4.1084 3.0301 N 0 0 0 0 0 0 0 0 0 -0.0720 0.1519 -0.1846 C 0 0 0 0 0 0 0 0 0 -1.2456 -0.5649 0.4589 C 0 0 0 0 0 0 0 0 0 -0.1535 -1.1810 1.3012 C 0 0 0 0 0 0 0 0 0 2.0836 0.1064 1.2475 C 0 0 0 0 0 0 0 0 0 1.7180 2.2415 -0.0656 C 0 0 0 0 0 0 0 0 0 2.4679 1.3029 0.8192 C 0 0 0 0 0 0 0 0 0 -3.4426 -0.0519 1.3793 C 0 0 0 0 0 0 0 0 0 2.9791 -0.7115 2.0853 C 0 0 0 0 0 0 0 0 0 -4.3329 0.7726 2.2300 C 0 0 0 0 0 0 0 0 0 -3.8476 2.0555 2.7825 C 0 0 0 0 0 0 0 0 0 -4.6976 2.8797 3.4706 C 0 0 0 0 0 0 0 0 0 -2.1295 3.5657 3.1032 C 0 0 0 0 0 0 0 0 0 -7.3243 -1.0628 2.4894 C 0 0 0 0 0 0 0 0 0 0.1823 -0.1948 -1.1862 H 0 0 0 0 0 0 0 0 0 -1.7583 -1.2677 -0.1979 H 0 0 0 0 0 0 0 0 0 -1.8362 1.1532 1.5577 H 0 0 0 0 0 0 0 0 0 2.0692 2.1154 -1.0897 H 0 0 0 0 0 0 0 0 0 1.9246 3.2638 0.2511 H 0 0 0 0 0 0 0 0 0 3.4397 1.6371 1.1513 H 0 0 0 0 0 0 0 0 0 4.7859 -0.7828 2.9714 H 0 0 0 0 0 0 0 0 0 -5.7446 2.7512 3.7019 H 0 0 0 0 0 0 0 0 0 -0.6727 4.9678 3.4401 H 0 0 0 0 0 0 0 0 0 -0.1516 3.6291 2.5689 H 0 0 0 0 0 0 0 0 0 -7.9373 -0.2787 2.0451 H 0 0 0 0 0 0 0 0 0 -7.6985 -2.0376 2.1768 H 0 0 0 0 0 0 0 0 0 -7.3696 -0.9876 3.5759 H 0 0 0 0 0 0 0 0 0 1 13 1 0 2 0 0 1 17 1 0 2 0 0 2 23 1 0 2 0 0 2 24 1 0 2 0 0 3 15 2 0 2 0 0 4 20 1 0 2 0 0 4 32 1 0 2 0 0 5 19 2 0 2 0 0 6 20 2 0 2 0 0 7 10 1 0 2 0 0 7 25 1 0 2 0 0 8 13 1 0 2 0 0 8 15 1 0 2 0 0 8 16 1 0 2 0 0 14 9 1 0 2 0 0 9 19 1 0 2 0 0 9 28 1 0 2 0 0 10 21 2 0 2 0 0 11 22 1 0 2 0 0 11 24 2 0 2 0 0 12 24 1 0 2 0 0 12 34 1 0 2 0 0 12 35 1 0 2 0 0 13 14 1 0 2 0 0 13 26 1 0 2 0 0 14 15 1 0 2 0 0 14 27 1 0 2 0 0 16 18 2 0 2 0 0 16 20 1 0 2 0 0 17 18 1 0 2 0 0 17 29 1 0 2 0 0 17 30 1 0 2 0 0 18 31 1 0 2 0 0 19 21 1 0 2 0 0 21 22 1 0 2 0 0 22 23 2 0 2 0 0 23 33 1 0 2 0 0 25 36 1 0 2 0 0 25 37 1 0 2 0 0 25 38 1 0 2 0 0 M END > CEFTIZOXIME > DISCONTINUED > 1032 $$$$ edesign 55 58 0 0 0 0 0 0 0 0999 0.3258 2.0519 -0.0166 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 0.5821 -0.0815 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6764 1.9538 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.4589 0.1696 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0907 -1.6942 4.3127 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3254 2.6838 1.1344 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8053 0.1533 1.3722 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7839 -1.3646 4.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5267 1.8350 1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0879 0.0126 1.5195 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9167 -1.6167 5.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 -0.4598 1.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0775 -1.3837 3.1725 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6882 -0.9189 3.1597 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8200 4.0496 0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1715 -2.0031 5.0988 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5487 2.7919 -0.0834 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2424 -1.0501 5.3619 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5600 -1.2305 6.4602 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1457 -0.5153 0.8799 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1097 4.9616 1.6747 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9558 4.3238 -0.4355 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7773 -2.0471 3.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8347 -2.2019 3.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 -2.4078 3.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8156 2.0943 3.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7735 2.0571 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 -0.0607 -0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6982 -1.7981 4.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0174 -3.3300 3.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 -2.8329 4.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1819 -4.3648 3.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1059 -4.1167 4.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1177 0.1715 -1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4002 2.7914 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4315 0.0570 2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4889 -1.7051 2.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5762 -0.0892 3.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9029 -2.0141 5.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4271 5.8381 1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4124 -3.1469 2.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8333 -1.4677 2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9705 -1.7769 3.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5530 -3.4563 3.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0538 3.1481 3.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6610 1.4839 3.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9380 1.8356 3.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5605 1.7726 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5919 1.4478 1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0563 3.1092 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5082 -0.7950 4.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8577 -3.5237 2.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 -2.6385 5.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3693 -5.3670 3.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 -4.9253 4.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 4 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 17 2 0 0 0 0 4 10 1 0 0 0 0 4 28 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 8 18 2 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 11 16 1 0 0 0 0 11 19 2 0 0 0 0 12 14 1 0 0 0 0 12 20 2 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 23 1 0 0 0 0 14 38 1 0 0 0 0 15 21 1 0 0 0 0 15 22 2 0 0 0 0 16 25 1 0 0 0 0 16 39 1 0 0 0 0 21 40 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 29 31 1 0 0 0 0 29 51 1 0 0 0 0 30 32 2 0 0 0 0 30 52 1 0 0 0 0 31 33 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > AZLOCILLIN > DISCONTINUED > 1033 $$$$ edesign 23 24 0 0 0 0 0 0 0 0 0 -0.0174 1.4312 0.0099 O 0 0 0 0 0 0 0 0 0 2.5845 -1.7101 0.8643 O 0 0 0 0 0 0 0 0 0 2.2819 2.3309 -2.8752 O 0 0 0 0 0 0 0 0 0 1.0667 0.4963 -3.0774 O 0 0 0 0 0 0 0 0 0 1.6540 3.9769 2.7536 O 0 0 0 0 0 0 0 0 0 1.2824 -0.4266 -0.5921 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.9710 0.8432 -0.9295 C 0 0 0 0 0 0 0 0 0 0.3928 -0.6409 1.3333 C 0 0 0 0 0 0 0 0 0 1.6173 -1.0460 0.5572 C 0 0 0 0 0 0 0 0 0 1.2909 1.8433 -0.0004 C 0 0 0 0 0 0 0 0 0 1.7399 1.2104 -2.3727 C 0 0 0 0 0 0 0 0 0 1.8310 2.8600 0.6394 C 0 0 0 0 0 0 0 0 0 0.9767 3.7367 1.5185 C 0 0 0 0 0 0 0 0 0 -0.8787 -0.4475 -0.4625 H 0 0 0 0 0 0 0 0 0 3.0369 0.7754 -0.7119 H 0 0 0 0 0 0 0 0 0 0.5841 0.0732 2.1343 H 0 0 0 0 0 0 0 0 0 -0.2424 -1.4729 1.6373 H 0 0 0 0 0 0 0 0 0 2.8860 3.0654 0.5341 H 0 0 0 0 0 0 0 0 0 0.0274 3.2386 1.7156 H 0 0 0 0 0 0 0 0 0 0.7916 4.6856 1.0151 H 0 0 0 0 0 0 0 0 0 2.1336 2.5665 -3.8012 H 0 0 0 0 0 0 0 0 0 1.0748 4.5401 3.2851 H 0 0 0 0 0 0 0 0 0 1 7 1 0 2 0 0 1 11 1 0 2 0 0 2 10 2 0 2 0 0 3 12 1 0 2 0 0 3 22 1 0 2 0 0 4 12 2 0 2 0 0 5 14 1 0 2 0 0 5 23 1 0 2 0 0 6 7 1 0 2 0 0 6 8 1 0 2 0 0 6 10 1 0 2 0 0 7 9 1 0 2 0 0 7 15 1 0 2 0 0 8 11 1 0 2 0 0 8 12 1 0 2 0 0 8 16 1 0 2 0 0 9 10 1 0 2 0 0 9 17 1 0 2 0 0 9 18 1 0 2 0 0 11 13 2 0 2 0 0 13 14 1 0 2 0 0 13 19 1 0 2 0 0 14 20 1 0 2 0 0 14 21 1 0 2 0 0 M END > CLAVULANATE > 1034 $$$$ edesign 45 47 0 0 0 0 0 0 0 0 0 -0.0229 1.8355 0.0121 S 0 0 0 0 0 0 0 0 0 1.3921 -1.8240 2.2338 O 0 0 0 0 0 0 0 0 0 4.6543 1.1844 1.0140 O 0 0 0 0 0 0 0 0 0 3.9109 -0.4246 -0.3058 O 0 0 0 0 0 0 0 0 0 1.3749 -0.3291 0.4287 N 0 0 0 0 0 0 0 0 0 -1.0398 0.3184 2.2653 N 0 0 0 0 0 0 0 0 0 -2.7220 1.1990 3.5752 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.8089 2.0890 -0.0040 C 0 0 0 0 0 0 0 0 0 2.2248 0.8120 0.7804 C 0 0 0 0 0 0 0 0 0 -0.5646 -0.6403 1.2646 C 0 0 0 0 0 0 0 0 0 0.8673 -1.0685 1.4435 C 0 0 0 0 0 0 0 0 0 2.3657 2.0803 -1.4291 C 0 0 0 0 0 0 0 0 0 2.2073 3.3632 0.7434 C 0 0 0 0 0 0 0 0 0 3.6582 0.4784 0.4562 C 0 0 0 0 0 0 0 0 0 -2.2776 0.3025 2.6394 C 0 0 0 0 0 0 0 0 0 -4.1406 1.1542 3.9803 C 0 0 0 0 0 0 0 0 0 -1.7806 2.1461 4.1294 C 0 0 0 0 0 0 0 0 0 -4.3155 1.3236 5.5005 C 0 0 0 0 0 0 0 0 0 -1.1018 1.5330 5.3791 C 0 0 0 0 0 0 0 0 0 -3.2474 0.5511 6.2345 C 0 0 0 0 0 0 0 0 0 -2.0582 1.4559 6.4939 C 0 0 0 0 0 0 0 0 0 -0.3194 -0.4531 -0.9377 H 0 0 0 0 0 0 0 0 0 2.1383 1.0056 1.8496 H 0 0 0 0 0 0 0 0 0 -1.2612 -1.4588 1.0833 H 0 0 0 0 0 0 0 0 0 1.9215 2.8973 -1.9977 H 0 0 0 0 0 0 0 0 0 3.4479 2.2063 -1.3971 H 0 0 0 0 0 0 0 0 0 2.1243 1.1313 -1.9077 H 0 0 0 0 0 0 0 0 0 1.8559 3.3051 1.7735 H 0 0 0 0 0 0 0 0 0 3.2925 3.4652 0.7349 H 0 0 0 0 0 0 0 0 0 1.7573 4.2271 0.2542 H 0 0 0 0 0 0 0 0 0 -2.9611 -0.4176 2.2141 H 0 0 0 0 0 0 0 0 0 -4.6796 1.9529 3.4708 H 0 0 0 0 0 0 0 0 0 -4.5644 0.1959 3.6799 H 0 0 0 0 0 0 0 0 0 -1.0219 2.3825 3.3835 H 0 0 0 0 0 0 0 0 0 -2.3070 3.0575 4.4128 H 0 0 0 0 0 0 0 0 0 -4.2388 2.3801 5.7576 H 0 0 0 0 0 0 0 0 0 -5.2971 0.9522 5.7950 H 0 0 0 0 0 0 0 0 0 -0.7443 0.5313 5.1405 H 0 0 0 0 0 0 0 0 0 -0.2559 2.1550 5.6718 H 0 0 0 0 0 0 0 0 0 -3.6444 0.1951 7.1851 H 0 0 0 0 0 0 0 0 0 -2.9334 -0.2997 5.6297 H 0 0 0 0 0 0 0 0 0 -1.5329 1.0893 7.3759 H 0 0 0 0 0 0 0 0 0 -2.4242 2.4605 6.7061 H 0 0 0 0 0 0 0 0 0 5.5741 0.9703 0.8060 H 0 0 0 0 0 0 0 0 0 1 8 1 0 2 0 0 1 9 1 0 2 0 0 2 12 2 0 2 0 0 3 15 1 0 2 0 0 3 45 1 0 2 0 0 4 15 2 0 2 0 0 5 8 1 0 2 0 0 5 10 1 0 2 0 0 5 12 1 0 2 0 0 11 6 1 0 2 0 0 6 16 2 0 2 0 0 7 16 1 0 2 0 0 7 17 1 0 2 0 0 7 18 1 0 2 0 0 8 11 1 0 2 0 0 8 23 1 0 2 0 0 9 10 1 0 2 0 0 9 13 1 0 2 0 0 9 14 1 0 2 0 0 10 15 1 0 2 0 0 10 24 1 0 2 0 0 11 12 1 0 2 0 0 11 25 1 0 2 0 0 13 26 1 0 2 0 0 13 27 1 0 2 0 0 13 28 1 0 2 0 0 14 29 1 0 2 0 0 14 30 1 0 2 0 0 14 31 1 0 2 0 0 16 32 1 0 2 0 0 17 19 1 0 2 0 0 17 33 1 0 2 0 0 17 34 1 0 2 0 0 18 20 1 0 2 0 0 18 35 1 0 2 0 0 18 36 1 0 2 0 0 19 21 1 0 2 0 0 19 37 1 0 2 0 0 19 38 1 0 2 0 0 20 22 1 0 2 0 0 20 39 1 0 2 0 0 20 40 1 0 2 0 0 21 22 1 0 2 0 0 21 41 1 0 2 0 0 21 42 1 0 2 0 0 22 43 1 0 2 0 0 22 44 1 0 2 0 0 M END > AMDINOCILLIN > DISCONTINUED > 1035 $$$$ edesign 50 53 0 0 0 0 0 0 0 0 0 -0.2545 1.7905 0.3702 S 0 0 0 0 0 0 0 0 0 4.7890 0.8558 0.2412 S 0 0 0 0 0 0 0 0 0 -3.5936 3.5389 4.6741 S 0 0 0 0 0 0 0 0 0 -0.7560 -2.5967 1.6134 O 0 0 0 0 0 0 0 0 0 2.3982 -1.7380 3.2105 O 0 0 0 0 0 0 0 0 0 3.2493 -2.2299 1.2195 O 0 0 0 0 0 0 0 0 0 -4.3312 -0.9714 0.6339 O 0 0 0 0 0 0 0 0 0 -6.4141 -0.8891 1.8853 O 0 0 0 0 0 0 0 0 0 0.3931 -0.7551 0.7904 N 0 0 0 0 0 0 0 0 0 -2.5024 0.1316 1.2416 N 0 0 0 0 0 0 0 0 0 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2 0 0 11 2 1 0 2 0 0 2 27 1 0 2 0 0 13 3 1 0 2 0 0 3 28 1 0 2 0 0 15 4 1 0 2 0 0 4 29 1 0 2 0 0 5 16 1 0 2 0 0 5 30 1 0 2 0 0 6 17 2 0 2 0 0 7 10 2 0 2 0 0 12 8 1 0 2 0 0 8 17 1 0 2 0 0 8 26 1 0 2 0 0 9 10 1 0 2 0 0 9 17 1 0 2 0 0 9 18 1 0 2 0 0 11 12 1 0 2 0 0 11 13 1 0 2 0 0 11 19 1 0 2 0 0 12 15 1 0 2 0 0 12 20 1 0 2 0 0 13 14 1 0 2 0 0 13 21 1 0 2 0 0 14 16 1 0 2 0 0 14 22 1 0 2 0 0 15 23 1 0 2 0 0 16 24 1 0 2 0 0 16 25 1 0 2 0 0 18 31 1 0 2 0 0 18 32 1 0 2 0 0 18 33 1 0 2 0 0 M END > STREPTOZOCIN > 1037 $$$$ edesign 60 63 0 0 0 0 0 0 0 0999 -0.0257 1.4010 0.4426 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7264 3.2736 4.3901 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4308 -2.5918 2.6545 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5694 -0.2434 2.7833 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1031 -1.8819 3.0924 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3900 -2.0642 1.4550 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5009 -2.1270 2.6510 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3772 -4.3482 3.0226 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3655 -4.5274 2.1258 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 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0 0 0 0 0 0 0 -0.2545 1.7905 0.3702 S 0 0 0 0 0 0 0 0 0 4.7890 0.8558 0.2412 S 0 0 0 0 0 0 0 0 0 -3.5936 3.5389 4.6741 S 0 0 0 0 0 0 0 0 0 -0.7560 -2.5967 1.6134 O 0 0 0 0 0 0 0 0 0 2.3982 -1.7380 3.2105 O 0 0 0 0 0 0 0 0 0 3.2493 -2.2299 1.2195 O 0 0 0 0 0 0 0 0 0 -4.3312 -0.9714 0.6339 O 0 0 0 0 0 0 0 0 0 -6.4141 -0.8891 1.8853 O 0 0 0 0 0 0 0 0 0 7.2006 1.7764 4.3287 O 0 0 0 0 0 0 0 0 0 9.6245 1.8106 3.0550 O 0 0 0 0 0 0 0 0 0 0.3931 -0.7551 0.7904 N 0 0 0 0 0 0 0 0 0 -2.5024 0.1316 1.2416 N 0 0 0 0 0 0 0 0 0 7.4168 1.1532 0.4323 N 0 0 0 0 0 0 0 0 0 -5.8833 0.2482 2.5409 N 0 0 0 0 0 0 0 0 0 6.1720 1.3548 2.4131 N 0 0 0 0 0 0 0 0 0 8.6262 1.3865 1.1015 N 0 0 0 0 0 0 0 0 0 -2.8266 2.1466 2.8415 N 0 0 0 0 0 0 0 0 0 -1.0403 3.7247 3.3762 N 0 0 0 0 0 0 0 0 0 -0.4209 0.0536 -0.1542 C 0 0 0 0 0 0 0 0 0 -1.6672 -0.6616 0.3363 C 0 0 0 0 0 0 0 0 0 -0.6519 -1.5374 1.0318 C 0 0 0 0 0 0 0 0 0 1.6984 -0.4878 1.2298 C 0 0 0 0 0 0 0 0 0 2.2017 0.7277 1.0506 C 0 0 0 0 0 0 0 0 0 1.5585 1.8933 0.3771 C 0 0 0 0 0 0 0 0 0 3.5890 0.9575 1.5924 C 0 0 0 0 0 0 0 0 0 2.4988 -1.5404 1.8811 C 0 0 0 0 0 0 0 0 0 -3.8190 -0.1349 1.3511 C 0 0 0 0 0 0 0 0 0 -4.6419 0.5923 2.3460 C 0 0 0 0 0 0 0 0 0 6.2371 1.1453 1.1072 C 0 0 0 0 0 0 0 0 0 -4.0542 1.7085 3.1176 C 0 0 0 0 0 0 0 0 0 -4.7649 2.3050 4.1247 C 0 0 0 0 0 0 0 0 0 7.4239 0.9208 -1.0141 C 0 0 0 0 0 0 0 0 0 7.2734 1.5849 3.1292 C 0 0 0 0 0 0 0 0 0 8.6007 1.6048 2.4365 C 0 0 0 0 0 0 0 0 0 -2.2880 3.1417 3.5203 C 0 0 0 0 0 0 0 0 0 -7.7780 -1.0036 2.2960 C 0 0 0 0 0 0 0 0 0 -0.1856 -0.1069 -1.2063 H 0 0 0 0 0 0 0 0 0 -2.2346 -1.1645 -0.4468 H 0 0 0 0 0 0 0 0 0 1.9116 1.9430 -0.6529 H 0 0 0 0 0 0 0 0 0 1.8568 2.8060 0.8930 H 0 0 0 0 0 0 0 0 0 -2.1077 0.8486 1.7623 H 0 0 0 0 0 0 0 0 0 3.8178 0.1975 2.3395 H 0 0 0 0 0 0 0 0 0 3.6410 1.9450 2.0510 H 0 0 0 0 0 0 0 0 0 2.9232 -2.4286 3.6378 H 0 0 0 0 0 0 0 0 0 -5.7592 2.0895 4.4871 H 0 0 0 0 0 0 0 0 0 9.4661 1.3910 0.6163 H 0 0 0 0 0 0 0 0 0 8.4480 0.9673 -1.3846 H 0 0 0 0 0 0 0 0 0 7.0052 -0.0630 -1.2261 H 0 0 0 0 0 0 0 0 0 6.8239 1.6851 -1.5079 H 0 0 0 0 0 0 0 0 0 -7.8225 -1.1251 3.3783 H 0 0 0 0 0 0 0 0 0 -8.3207 -0.1030 2.0089 H 0 0 0 0 0 0 0 0 0 -8.2310 -1.8700 1.8142 H 0 0 0 0 0 0 0 0 0 -0.7779 4.4580 3.9546 H 0 0 0 0 0 0 0 0 0 -0.4286 3.4000 2.6971 H 0 0 0 0 0 0 0 0 0 1 19 1 0 2 0 0 1 24 1 0 2 0 0 2 25 1 0 2 0 0 2 29 1 0 2 0 0 3 31 1 0 2 0 0 3 35 1 0 2 0 0 4 21 2 0 2 0 0 5 26 1 0 2 0 0 5 44 1 0 2 0 0 6 26 2 0 2 0 0 7 27 2 0 2 0 0 8 14 1 0 2 0 0 8 36 1 0 2 0 0 9 33 2 0 2 0 0 10 34 2 0 2 0 0 11 19 1 0 2 0 0 11 21 1 0 2 0 0 11 22 1 0 2 0 0 20 12 1 0 2 0 0 12 27 1 0 2 0 0 12 41 1 0 2 0 0 13 16 1 0 2 0 0 13 29 1 0 2 0 0 13 32 1 0 2 0 0 14 28 2 0 2 0 0 15 29 2 0 2 0 0 15 33 1 0 2 0 0 16 34 1 0 2 0 0 16 46 1 0 2 0 0 17 30 1 0 2 0 0 17 35 2 0 2 0 0 18 35 1 0 2 0 0 18 53 1 0 2 0 0 18 54 1 0 2 0 0 19 20 1 0 2 0 0 19 37 1 0 2 0 0 20 21 1 0 2 0 0 20 38 1 0 2 0 0 22 23 2 0 2 0 0 22 26 1 0 2 0 0 23 24 1 0 2 0 0 23 25 1 0 2 0 0 24 39 1 0 2 0 0 24 40 1 0 2 0 0 25 42 1 0 2 0 0 25 43 1 0 2 0 0 27 28 1 0 2 0 0 28 30 1 0 2 0 0 30 31 2 0 2 0 0 31 45 1 0 2 0 0 32 47 1 0 2 0 0 32 48 1 0 2 0 0 32 49 1 0 2 0 0 33 34 1 0 2 0 0 36 50 1 0 2 0 0 36 51 1 0 2 0 0 36 52 1 0 2 0 0 M END > CEFTRIAXONE > 1041 $$$$ edesign 50 50 0 0 0 0 0 0 0 0 0 1.9712 0.0968 0.3155 S 0 0 0 0 0 0 0 0 0 -2.6466 -6.0030 3.0926 O 0 0 0 0 0 0 0 0 0 -3.6610 -6.9109 -0.6503 O 0 0 0 0 0 0 0 0 0 -4.6504 -6.9373 1.3373 O 0 0 0 0 0 0 0 0 0 6.7733 0.2017 0.5338 O 0 0 0 0 0 0 0 0 0 6.3535 1.2694 -1.3549 O 0 0 0 0 0 0 0 0 0 -3.7797 -4.3917 2.0718 N 0 0 0 0 0 0 0 0 0 3.9562 2.1978 -0.6879 N 0 0 0 0 0 0 0 0 0 -3.1769 -5.2217 5.7673 C 0 0 0 0 0 0 0 0 0 -3.7078 -4.4732 4.5430 C 0 0 0 0 0 0 0 0 0 -4.6596 -5.3099 5.4002 C 0 0 0 0 0 0 0 0 0 -2.3127 -6.4595 5.5187 C 0 0 0 0 0 0 0 0 0 -2.8016 -4.3903 6.9956 C 0 0 0 0 0 0 0 0 0 -3.3394 -5.0117 3.1846 C 0 0 0 0 0 0 0 0 0 -3.5368 -4.9562 0.8125 C 0 0 0 0 0 0 0 0 0 -2.8976 -4.2499 -0.1241 C 0 0 0 0 0 0 0 0 0 -2.3138 -2.9027 0.2156 C 0 0 0 0 0 0 0 0 0 -3.9864 -6.3295 0.5212 C 0 0 0 0 0 0 0 0 0 -0.8191 -2.8976 -0.1113 C 0 0 0 0 0 0 0 0 0 -0.2263 -1.5299 0.2335 C 0 0 0 0 0 0 0 0 0 1.2683 -1.5248 -0.0934 C 0 0 0 0 0 0 0 0 0 3.6995 -0.1799 -0.1607 C 0 0 0 0 0 0 0 0 0 4.5106 1.0905 0.1023 C 0 0 0 0 0 0 0 0 0 5.9465 0.8606 -0.2933 C 0 0 0 0 0 0 0 0 0 -3.7896 -3.3885 4.6126 H 0 0 0 0 0 0 0 0 0 -5.0193 -6.2499 4.9816 H 0 0 0 0 0 0 0 0 0 -5.3676 -4.7757 6.0338 H 0 0 0 0 0 0 0 0 0 -1.4281 -6.1764 4.9483 H 0 0 0 0 0 0 0 0 0 -2.0076 -6.8874 6.4737 H 0 0 0 0 0 0 0 0 0 -2.8866 -7.1965 4.9571 H 0 0 0 0 0 0 0 0 0 -3.6781 -3.8466 7.3481 H 0 0 0 0 0 0 0 0 0 -2.4417 -5.0502 7.7850 H 0 0 0 0 0 0 0 0 0 -2.0175 -3.6816 6.7289 H 0 0 0 0 0 0 0 0 0 -4.2648 -3.5547 2.1427 H 0 0 0 0 0 0 0 0 0 -2.7994 -4.6442 -1.1247 H 0 0 0 0 0 0 0 0 0 -2.8160 -2.1314 -0.3683 H 0 0 0 0 0 0 0 0 0 -2.4540 -2.7034 1.2780 H 0 0 0 0 0 0 0 0 0 -0.3169 -3.6690 0.4725 H 0 0 0 0 0 0 0 0 0 -0.6789 -3.0970 -1.1737 H 0 0 0 0 0 0 0 0 0 -0.7286 -0.7586 -0.3503 H 0 0 0 0 0 0 0 0 0 -0.3666 -1.3306 1.2959 H 0 0 0 0 0 0 0 0 0 1.4086 -1.7242 -1.1558 H 0 0 0 0 0 0 0 0 0 1.7706 -2.2961 0.4905 H 0 0 0 0 0 0 0 0 0 -3.9560 -7.8118 -0.8414 H 0 0 0 0 0 0 0 0 0 4.1109 -1.0015 0.4256 H 0 0 0 0 0 0 0 0 0 3.7489 -0.4296 -1.2206 H 0 0 0 0 0 0 0 0 0 4.4613 1.3401 1.1622 H 0 0 0 0 0 0 0 0 0 4.0222 1.9240 -1.6568 H 0 0 0 0 0 0 0 0 0 2.9730 2.2478 -0.4670 H 0 0 0 0 0 0 0 0 0 7.6946 0.0542 0.2799 H 0 0 0 0 0 0 0 0 0 1 21 1 0 2 0 0 1 22 1 0 2 0 0 2 14 2 0 2 0 0 3 18 1 0 2 0 0 3 44 1 0 2 0 0 4 18 2 0 2 0 0 5 24 1 0 2 0 0 5 50 1 0 2 0 0 6 24 2 0 2 0 0 7 14 1 0 2 0 0 7 15 1 0 2 0 0 7 34 1 0 2 0 0 23 8 1 0 2 0 0 8 48 1 0 2 0 0 8 49 1 0 2 0 0 9 10 1 0 2 0 0 9 11 1 0 2 0 0 9 12 1 0 2 0 0 9 13 1 0 2 0 0 10 11 1 0 2 0 0 10 14 1 0 2 0 0 10 25 1 0 2 0 0 11 26 1 0 2 0 0 11 27 1 0 2 0 0 12 28 1 0 2 0 0 12 29 1 0 2 0 0 12 30 1 0 2 0 0 13 31 1 0 2 0 0 13 32 1 0 2 0 0 13 33 1 0 2 0 0 15 16 2 0 2 0 0 15 18 1 0 2 0 0 16 17 1 0 2 0 0 16 35 1 0 2 0 0 17 19 1 0 2 0 0 17 36 1 0 2 0 0 17 37 1 0 2 0 0 19 20 1 0 2 0 0 19 38 1 0 2 0 0 19 39 1 0 2 0 0 20 21 1 0 2 0 0 20 40 1 0 2 0 0 20 41 1 0 2 0 0 21 42 1 0 2 0 0 21 43 1 0 2 0 0 22 23 1 0 2 0 0 22 45 1 0 2 0 0 22 46 1 0 2 0 0 23 24 1 0 2 0 0 23 47 1 0 2 0 0 M END > CILASTATIN > 1042 $$$$ edesign 37 38 0 0 0 0 0 0 0 0 0 -0.0412 1.7410 -0.2122 S 0 0 0 0 0 0 0 0 0 -2.3446 -4.6251 0.5411 O 0 0 0 0 0 0 0 0 0 1.8411 -3.1686 1.6291 O 0 0 0 0 0 0 0 0 0 2.6123 1.0900 -0.3564 O 0 0 0 0 0 0 0 0 0 3.3890 -0.9845 -0.1538 O 0 0 0 0 0 0 0 0 0 0.8393 -2.1537 -0.2251 N 0 0 0 0 0 0 0 0 0 -1.6469 3.7544 2.9143 N 0 0 0 0 0 0 0 0 0 -1.5695 4.6426 5.0418 N 0 0 0 0 0 0 0 0 0 -0.6144 -2.3505 -0.2711 C 0 0 0 0 0 0 0 0 0 -0.5792 -3.0645 1.0779 C 0 0 0 0 0 0 0 0 0 -1.2039 -0.9309 -0.2252 C 0 0 0 0 0 0 0 0 0 0.9025 -2.8404 0.9340 C 0 0 0 0 0 0 0 0 0 -1.0036 -4.5335 1.0263 C 0 0 0 0 0 0 0 0 0 1.1181 -0.7771 -0.2312 C 0 0 0 0 0 0 0 0 0 0.0029 -0.0204 -0.2233 C 0 0 0 0 0 0 0 0 0 -0.9272 -5.1361 2.4306 C 0 0 0 0 0 0 0 0 0 2.4280 -0.2427 -0.2440 C 0 0 0 0 0 0 0 0 0 -0.7884 2.0264 1.4115 C 0 0 0 0 0 0 0 0 0 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0 8 20 1 0 2 0 0 8 36 1 0 2 0 0 8 37 1 0 2 0 0 9 10 1 0 2 0 0 9 11 1 0 2 0 0 9 21 1 0 2 0 0 10 12 1 0 2 0 0 10 13 1 0 2 0 0 10 22 1 0 2 0 0 11 15 1 0 2 0 0 11 23 1 0 2 0 0 11 24 1 0 2 0 0 13 16 1 0 2 0 0 13 25 1 0 2 0 0 14 15 2 0 2 0 0 14 17 1 0 2 0 0 16 26 1 0 2 0 0 16 27 1 0 2 0 0 16 28 1 0 2 0 0 18 19 1 0 2 0 0 18 30 1 0 2 0 0 18 31 1 0 2 0 0 19 33 1 0 2 0 0 19 34 1 0 2 0 0 20 35 1 0 2 0 0 M END > IMIPENEM > 1043 $$$$ edesign 79 80 0 0 0 0 0 0 0 0 0 -1.7407 1.1248 0.1328 O 0 0 0 0 0 0 0 0 0 -0.9095 -3.7383 0.6637 O 0 0 0 0 0 0 0 0 0 -3.7565 -3.6854 2.7557 O 0 0 0 0 0 0 0 0 0 -1.4970 -4.3100 4.2365 O 0 0 0 0 0 0 0 0 0 2.3413 1.7022 -0.5265 O 0 0 0 0 0 0 0 0 0 1.9582 -6.6203 -2.2233 O 0 0 0 0 0 0 0 0 0 0.1958 -7.6444 -1.3415 O 0 0 0 0 0 0 0 0 0 6.7286 -8.7972 -13.4408 O 0 0 0 0 0 0 0 0 0 4.9751 -9.8156 -12.5625 O 0 0 0 0 0 0 0 0 0 -1.4216 -0.2680 0.1104 C 0 0 0 0 0 0 0 0 0 -0.3594 0.8186 -0.0677 C 0 0 0 0 0 0 0 0 0 -1.4493 -1.0272 1.4385 C 0 0 0 0 0 0 0 0 0 -2.5374 -2.1016 1.3892 C 0 0 0 0 0 0 0 0 0 0.2208 1.0258 -1.4682 C 0 0 0 0 0 0 0 0 0 -2.6515 -2.7793 2.7594 C 0 0 0 0 0 0 0 0 0 -2.1702 -3.1546 0.3411 C 0 0 0 0 0 0 0 0 0 -1.3553 -3.5501 3.0346 C 0 0 0 0 0 0 0 0 0 1.3008 2.1084 -1.4178 C 0 0 0 0 0 0 0 0 0 -1.0776 -4.4934 1.8620 C 0 0 0 0 0 0 0 0 0 -0.8932 1.4607 -2.4225 C 0 0 0 0 0 0 0 0 0 0.1968 -5.2923 2.1428 C 0 0 0 0 0 0 0 0 0 1.8810 2.3155 -2.8183 C 0 0 0 0 0 0 0 0 0 0.4002 -6.3129 1.0528 C 0 0 0 0 0 0 0 0 0 -0.2853 -7.6523 1.1373 C 0 0 0 0 0 0 0 0 0 1.1851 -6.0314 0.0157 C 0 0 0 0 0 0 0 0 0 1.0780 -6.8171 -1.2215 C 0 0 0 0 0 0 0 0 0 1.8523 -7.3966 -3.4457 C 0 0 0 0 0 0 0 0 0 2.9634 -6.9808 -4.4118 C 0 0 0 0 0 0 0 0 0 2.8518 -7.7988 -5.7000 C 0 0 0 0 0 0 0 0 0 3.9630 -7.3830 -6.6661 C 0 0 0 0 0 0 0 0 0 3.8514 -8.2011 -7.9542 C 0 0 0 0 0 0 0 0 0 4.9625 -7.7852 -8.9203 C 0 0 0 0 0 0 0 0 0 4.8509 -8.6033 -10.2084 C 0 0 0 0 0 0 0 0 0 5.9621 -8.1875 -11.1745 C 0 0 0 0 0 0 0 0 0 5.8522 -8.9932 -12.4433 C 0 0 0 0 0 0 0 0 0 -1.7136 -0.8418 -0.7691 H 0 0 0 0 0 0 0 0 0 0.3262 0.9992 0.7603 H 0 0 0 0 0 0 0 0 0 -0.4810 -1.4982 1.6079 H 0 0 0 0 0 0 0 0 0 -1.6620 -0.3316 2.2503 H 0 0 0 0 0 0 0 0 0 -3.4913 -1.6429 1.1287 H 0 0 0 0 0 0 0 0 0 0.6584 0.0923 -1.8219 H 0 0 0 0 0 0 0 0 0 -2.8010 -2.0232 3.5301 H 0 0 0 0 0 0 0 0 0 -2.1111 -2.6838 -0.6402 H 0 0 0 0 0 0 0 0 0 -2.9352 -3.9309 0.3239 H 0 0 0 0 0 0 0 0 0 -0.5291 -2.8474 3.1428 H 0 0 0 0 0 0 0 0 0 0.8632 3.0419 -1.0640 H 0 0 0 0 0 0 0 0 0 -1.9157 -5.1801 1.7431 H 0 0 0 0 0 0 0 0 0 -0.4799 1.6083 -3.4202 H 0 0 0 0 0 0 0 0 0 -1.6626 0.6895 -2.4583 H 0 0 0 0 0 0 0 0 0 -1.3308 2.3943 -2.0687 H 0 0 0 0 0 0 0 0 0 1.0509 -4.6157 2.1710 H 0 0 0 0 0 0 0 0 0 0.1033 -5.7998 3.1029 H 0 0 0 0 0 0 0 0 0 2.3185 1.3820 -3.1720 H 0 0 0 0 0 0 0 0 0 1.0873 2.6254 -3.4982 H 0 0 0 0 0 0 0 0 0 2.6504 3.0868 -2.7824 H 0 0 0 0 0 0 0 0 0 -3.7908 -4.0880 3.6342 H 0 0 0 0 0 0 0 0 0 -0.6615 -4.7778 4.3715 H 0 0 0 0 0 0 0 0 0 2.7006 0.8748 -0.8749 H 0 0 0 0 0 0 0 0 0 0.0644 -8.2912 0.3264 H 0 0 0 0 0 0 0 0 0 -0.0528 -8.1198 2.0942 H 0 0 0 0 0 0 0 0 0 -1.3633 -7.5148 1.0526 H 0 0 0 0 0 0 0 0 0 1.9009 -5.2255 0.0833 H 0 0 0 0 0 0 0 0 0 1.9514 -8.4568 -3.2126 H 0 0 0 0 0 0 0 0 0 0.8820 -7.2155 -3.9083 H 0 0 0 0 0 0 0 0 0 2.8643 -5.9206 -4.6450 H 0 0 0 0 0 0 0 0 0 3.9336 -7.1619 -3.9493 H 0 0 0 0 0 0 0 0 0 2.9510 -8.8590 -5.4668 H 0 0 0 0 0 0 0 0 0 1.8816 -7.6177 -6.1625 H 0 0 0 0 0 0 0 0 0 3.8638 -6.3229 -6.8992 H 0 0 0 0 0 0 0 0 0 4.9332 -7.5641 -6.2035 H 0 0 0 0 0 0 0 0 0 3.9505 -9.2612 -7.7211 H 0 0 0 0 0 0 0 0 0 2.8811 -8.0199 -8.4167 H 0 0 0 0 0 0 0 0 0 4.8634 -6.7251 -9.1534 H 0 0 0 0 0 0 0 0 0 5.9328 -7.9664 -8.4577 H 0 0 0 0 0 0 0 0 0 4.9501 -9.6634 -9.9753 H 0 0 0 0 0 0 0 0 0 3.8807 -8.4222 -10.6709 H 0 0 0 0 0 0 0 0 0 5.8629 -7.1273 -11.4076 H 0 0 0 0 0 0 0 0 0 6.9323 -8.3686 -10.7120 H 0 0 0 0 0 0 0 0 0 6.6581 -9.3142 -14.2549 H 0 0 0 0 0 0 0 0 0 1 10 1 0 2 0 0 11 1 1 0 2 0 0 2 16 1 0 2 0 0 2 19 1 0 2 0 0 15 3 1 0 2 0 0 3 56 1 0 2 0 0 17 4 1 0 2 0 0 4 57 1 0 2 0 0 18 5 1 0 2 0 0 5 58 1 0 2 0 0 6 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0 2 0 0 11 15 1 0 2 0 0 11 37 1 0 2 0 0 12 13 1 0 2 0 0 12 14 1 0 2 0 0 12 23 1 0 2 0 0 13 38 1 0 2 0 0 13 39 1 0 2 0 0 14 16 1 0 2 0 0 14 40 1 0 2 0 0 14 41 1 0 2 0 0 15 16 2 0 2 0 0 15 22 1 0 2 0 0 16 24 1 0 2 0 0 17 18 1 0 2 0 0 17 42 1 0 2 0 0 18 19 1 0 2 0 0 18 44 1 0 2 0 0 18 45 1 0 2 0 0 19 20 1 0 2 0 0 19 43 1 0 2 0 0 20 21 1 0 2 0 0 20 46 1 0 2 0 0 21 27 1 0 2 0 0 21 47 1 0 2 0 0 22 25 2 0 2 0 0 23 28 1 0 2 0 0 24 26 2 0 2 0 0 25 26 1 0 2 0 0 25 29 1 0 2 0 0 26 30 1 0 2 0 0 27 49 1 0 2 0 0 27 50 1 0 2 0 0 27 51 1 0 2 0 0 28 54 1 0 2 0 0 28 55 1 0 2 0 0 28 56 1 0 2 0 0 29 31 1 0 2 0 0 30 32 1 0 2 0 0 31 32 1 0 2 0 0 31 33 2 0 2 0 0 32 34 2 0 2 0 0 33 35 1 0 2 0 0 33 60 1 0 2 0 0 34 36 1 0 2 0 0 34 61 1 0 2 0 0 35 36 2 0 2 0 0 35 62 1 0 2 0 0 36 63 1 0 2 0 0 M END > IDARUBICIN > 1050 $$$$ edesign 121123 0 0 0 0 0 0 0 0999 0.2078 3.3675 -1.1723 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6432 3.2792 -1.1026 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2800 2.0357 -1.3462 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1697 4.6410 -1.6879 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0062 3.1591 0.3859 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8098 2.0445 -1.3032 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1650 1.5280 -2.6027 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8814 4.6431 -3.0729 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5169 5.7896 -1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7213 4.6296 -1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7618 3.0813 1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7851 1.7966 0.5334 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2498 2.5780 -0.0527 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 0.6079 -1.4565 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1861 0.1467 -2.6589 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6904 3.6246 -3.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2909 5.9476 -1.8659 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8867 0.8068 0.9554 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8827 2.0039 1.4762 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7863 0.6165 -1.5738 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7081 0.0009 -2.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4387 -0.4866 -3.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6319 6.7700 -0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5180 5.7466 -2.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3466 -0.4352 0.4003 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7736 0.9551 2.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2681 1.8590 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1011 1.1924 -2.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2148 -0.7880 -1.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4689 5.8588 -3.9026 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8848 5.4306 -2.0735 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5057 -1.5705 0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1858 -0.3950 -1.0075 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3424 1.0170 -0.1166 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3148 2.5926 1.1099 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8483 5.4348 -3.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8077 4.0268 -1.4157 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9746 -2.9106 0.4209 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6986 -1.5566 -1.6225 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5241 2.4708 0.3408 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9297 3.0527 -2.4440 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8285 3.8709 -0.3023 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9832 -3.9053 0.7471 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2911 -3.3298 1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1165 -2.8549 -1.0943 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2268 -1.5778 -1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6405 2.1885 1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6418 4.9374 0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0982 3.8689 -0.8389 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4725 -5.1537 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8284 -3.0717 -1.6932 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4095 0.8282 1.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3898 -0.5619 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1014 1.4026 -0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 2.4948 -1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6193 3.9378 0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1940 2.6590 -2.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7866 5.8349 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8407 6.7038 -1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4358 5.6878 -1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9770 4.3888 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1687 3.9075 -2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1689 2.2086 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0720 2.9974 2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1627 3.9827 1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1933 1.4896 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9002 3.4777 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0282 0.0200 -0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1891 -0.3590 -1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3927 3.4820 -4.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7378 3.9235 -3.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5577 2.6914 -3.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5310 6.5958 -2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 2.9675 1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9710 -1.0550 -2.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0880 0.5255 -3.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5232 -0.3885 -3.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1709 -1.5423 -3.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0670 0.0198 -4.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3583 6.2186 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0497 7.7377 -0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7227 6.9206 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9785 -0.0296 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4969 1.1725 3.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7672 0.9694 2.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7802 0.5062 -3.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1762 1.3550 -2.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5807 2.1433 -3.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2939 -0.8345 -1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7139 -1.2968 -2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9544 -1.2749 -0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1226 6.1555 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6075 -1.5741 2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4556 -1.4121 0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 6.4159 -3.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8455 5.2135 -2.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5620 4.6780 -3.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7232 3.9258 -1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4137 -1.4945 -2.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4563 1.7780 -0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1945 3.1980 -3.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -3.5732 2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6918 -4.2041 0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0070 -2.5104 1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7663 -3.6868 -1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5703 -1.5546 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5870 -2.4865 -2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6127 -0.7074 -2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5913 2.1767 0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6620 2.9651 2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6477 4.8362 1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3945 4.7854 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7530 5.9354 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7137 3.7681 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6142 -5.0872 -0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4244 -5.3856 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7523 -5.9405 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9550 -3.0299 -2.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3879 0.0516 1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2172 0.6240 2.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4586 0.8401 2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 55 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 54 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 56 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 57 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 58 1 0 0 0 0 9 59 1 0 0 0 0 9 60 1 0 0 0 0 10 17 1 0 0 0 0 10 61 1 0 0 0 0 10 62 1 0 0 0 0 11 63 1 0 0 0 0 11 64 1 0 0 0 0 11 65 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 66 1 0 0 0 0 13 67 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 68 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 69 1 0 0 0 0 16 70 1 0 0 0 0 16 71 1 0 0 0 0 16 72 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 17 73 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 19 74 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 21 75 1 0 0 0 0 21 76 1 0 0 0 0 22 77 1 0 0 0 0 22 78 1 0 0 0 0 22 79 1 0 0 0 0 23 80 1 0 0 0 0 23 81 1 0 0 0 0 23 82 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 25 33 1 0 0 0 0 25 53 1 0 0 0 0 26 83 1 0 0 0 0 26 84 1 0 0 0 0 26 85 1 0 0 0 0 27 34 2 0 0 0 0 27 35 1 0 0 0 0 28 86 1 0 0 0 0 28 87 1 0 0 0 0 28 88 1 0 0 0 0 29 89 1 0 0 0 0 29 90 1 0 0 0 0 29 91 1 0 0 0 0 31 36 1 0 0 0 0 31 37 1 0 0 0 0 31 92 1 0 0 0 0 32 38 1 0 0 0 0 32 93 1 0 0 0 0 32 94 1 0 0 0 0 33 39 1 0 0 0 0 35 40 1 0 0 0 0 36 95 1 0 0 0 0 36 96 1 0 0 0 0 36 97 1 0 0 0 0 37 41 1 0 0 0 0 37 42 1 0 0 0 0 37 98 1 0 0 0 0 38 43 1 0 0 0 0 38 44 1 0 0 0 0 38 45 1 0 0 0 0 39 45 1 0 0 0 0 39 46 1 0 0 0 0 39 99 1 0 0 0 0 40 42 1 0 0 0 0 40 47 1 0 0 0 0 40100 1 0 0 0 0 41101 1 0 0 0 0 42 48 1 0 0 0 0 42 49 1 0 0 0 0 43 50 1 0 0 0 0 44102 1 0 0 0 0 44103 1 0 0 0 0 44104 1 0 0 0 0 45 51 1 0 0 0 0 45105 1 0 0 0 0 46106 1 0 0 0 0 46107 1 0 0 0 0 46108 1 0 0 0 0 47 52 1 0 0 0 0 47109 1 0 0 0 0 47110 1 0 0 0 0 48111 1 0 0 0 0 48112 1 0 0 0 0 48113 1 0 0 0 0 49114 1 0 0 0 0 50115 1 0 0 0 0 50116 1 0 0 0 0 50117 1 0 0 0 0 51118 1 0 0 0 0 52119 1 0 0 0 0 52120 1 0 0 0 0 52121 1 0 0 0 0 M END > CLARITHROMYCIN > 1051 $$$$ edesign 46 48 0 0 0 0 0 0 0 0 0 -0.0866 1.8347 0.2685 S 0 0 0 0 0 0 0 0 0 0.0763 -2.3698 2.0952 O 0 0 0 0 0 0 0 0 0 -3.6890 -1.4488 1.1461 O 0 0 0 0 0 0 0 0 0 3.2264 -0.8035 3.3904 O 0 0 0 0 0 0 0 0 0 3.8935 -1.6138 1.4316 O 0 0 0 0 0 0 0 0 0 -6.3367 4.6664 -0.5142 O 0 0 0 0 0 0 0 0 0 0.9309 -0.5196 0.9832 N 0 0 0 0 0 0 0 0 0 -2.0495 0.0148 1.4496 N 0 0 0 0 0 0 0 0 0 -5.3535 -0.4627 2.9682 N 0 0 0 0 0 0 0 0 0 -0.0159 0.0370 -0.0172 C 0 0 0 0 0 0 0 0 0 -1.1342 -0.7705 0.6179 C 0 0 0 0 0 0 0 0 0 0.0137 -1.3962 1.3744 C 0 0 0 0 0 0 0 0 0 2.1970 -0.0247 1.3203 C 0 0 0 0 0 0 0 0 0 1.6908 2.1922 0.1711 C 0 0 0 0 0 0 0 0 0 2.5175 1.2375 0.9658 C 0 0 0 0 0 0 0 0 0 -3.3113 -0.4134 1.6523 C 0 0 0 0 0 0 0 0 0 3.1582 -0.8639 2.0446 C 0 0 0 0 0 0 0 0 0 -4.2529 0.3944 2.5078 C 0 0 0 0 0 0 0 0 0 3.8219 1.7249 1.4117 C 0 0 0 0 0 0 0 0 0 -4.8107 1.5375 1.6995 C 0 0 0 0 0 0 0 0 0 4.2595 2.9209 1.0125 C 0 0 0 0 0 0 0 0 0 -4.2781 2.8058 1.8389 C 0 0 0 0 0 0 0 0 0 -5.8504 1.3150 0.8156 C 0 0 0 0 0 0 0 0 0 5.6040 3.4232 1.4720 C 0 0 0 0 0 0 0 0 0 -4.7873 3.8552 1.0988 C 0 0 0 0 0 0 0 0 0 -6.3631 2.3611 0.0732 C 0 0 0 0 0 0 0 0 0 -5.8340 3.6356 0.2151 C 0 0 0 0 0 0 0 0 0 0.2098 -0.2295 -1.0497 H 0 0 0 0 0 0 0 0 0 -1.6447 -1.4477 -0.0668 H 0 0 0 0 0 0 0 0 0 -1.7475 0.8429 1.8545 H 0 0 0 0 0 0 0 0 0 2.0025 2.1431 -0.8722 H 0 0 0 0 0 0 0 0 0 1.8669 3.2022 0.5411 H 0 0 0 0 0 0 0 0 0 -3.7138 0.7879 3.3696 H 0 0 0 0 0 0 0 0 0 4.4313 1.1170 2.0640 H 0 0 0 0 0 0 0 0 0 3.6501 3.5288 0.3601 H 0 0 0 0 0 0 0 0 0 -6.0084 0.1381 3.4461 H 0 0 0 0 0 0 0 0 0 -5.8217 -0.8025 2.1416 H 0 0 0 0 0 0 0 0 0 3.8599 -1.3566 3.8678 H 0 0 0 0 0 0 0 0 0 -3.4635 2.9763 2.5272 H 0 0 0 0 0 0 0 0 0 -6.2617 0.3225 0.7053 H 0 0 0 0 0 0 0 0 0 5.7879 4.4100 1.0470 H 0 0 0 0 0 0 0 0 0 5.6150 3.4885 2.5600 H 0 0 0 0 0 0 0 0 0 6.3815 2.7346 1.1414 H 0 0 0 0 0 0 0 0 0 -4.3712 4.8458 1.2082 H 0 0 0 0 0 0 0 0 0 -7.1750 2.1867 -0.6174 H 0 0 0 0 0 0 0 0 0 -5.8325 4.6974 -1.3388 H 0 0 0 0 0 0 0 0 0 1 10 1 0 2 0 0 1 14 1 0 2 0 0 2 12 2 0 2 0 0 3 16 2 0 2 0 0 4 17 1 0 2 0 0 4 38 1 0 2 0 0 5 17 2 0 2 0 0 6 27 1 0 2 0 0 6 46 1 0 2 0 0 7 10 1 0 2 0 0 7 12 1 0 2 0 0 7 13 1 0 2 0 0 11 8 1 0 2 0 0 8 16 1 0 2 0 0 8 30 1 0 2 0 0 18 9 1 0 2 0 0 9 36 1 0 2 0 0 9 37 1 0 2 0 0 10 11 1 0 2 0 0 10 28 1 0 2 0 0 11 12 1 0 2 0 0 11 29 1 0 2 0 0 13 15 2 0 2 0 0 13 17 1 0 2 0 0 14 15 1 0 2 0 0 14 31 1 0 2 0 0 14 32 1 0 2 0 0 15 19 1 0 2 0 0 16 18 1 0 2 0 0 18 20 1 0 2 0 0 18 33 1 0 2 0 0 19 21 2 0 2 0 0 19 34 1 0 2 0 0 20 22 2 0 2 0 0 20 23 1 0 2 0 0 21 24 1 0 2 0 0 21 35 1 0 2 0 0 22 25 1 0 2 0 0 22 39 1 0 2 0 0 23 26 2 0 2 0 0 23 40 1 0 2 0 0 24 41 1 0 2 0 0 24 42 1 0 2 0 0 24 43 1 0 2 0 0 25 27 2 0 2 0 0 25 44 1 0 2 0 0 26 27 1 0 2 0 0 26 45 1 0 2 0 0 M END > CEFPROZIL > 1052 $$$$ edesign 40 42 0 0 0 0 0 0 0 0 0 -2.5063 1.5792 0.0730 Cl 0 0 0 0 0 0 0 0 0 0.5299 -3.4364 0.6172 O 0 0 0 0 0 0 0 0 0 -0.0162 1.3439 0.0094 O 0 0 0 0 0 0 0 0 0 -1.7130 -6.6300 1.4455 O 0 0 0 0 0 0 0 0 0 1.0628 -0.5974 -0.0113 O 0 0 0 0 0 0 0 0 0 -1.3087 -2.1657 0.0029 N 0 0 0 0 0 0 0 0 0 -2.3687 -4.5198 1.6439 N 0 0 0 0 0 0 0 0 0 -2.1766 -7.3575 3.9593 N 0 0 0 0 0 0 0 0 0 -2.4980 -2.9899 -0.3373 C 0 0 0 0 0 0 0 0 0 -1.8303 -4.1816 0.3240 C 0 0 0 0 0 0 0 0 0 -3.6759 -2.3543 0.4181 C 0 0 0 0 0 0 0 0 0 -0.6401 -3.2511 0.3565 C 0 0 0 0 0 0 0 0 0 -3.7706 -0.8855 0.0031 C 0 0 0 0 0 0 0 0 0 -1.2619 -0.7569 0.0100 C 0 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2.0977 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0734 13.2150 6.2243 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7396 11.4802 5.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 6.8088 3.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9004 6.6367 0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7853 10.4858 4.6804 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6492 11.7124 6.1333 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3639 5.2493 1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3031 10.6294 6.4123 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3813 13.0482 6.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2704 4.0652 0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1207 5.1101 1.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5633 9.8371 5.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6150 11.2183 6.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9913 13.5506 6.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4701 3.7896 1.7883 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7845 10.4075 4.1157 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 8.4976 5.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0001 12.4236 6.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0371 3.1851 3.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9835 4.0095 1.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4823 7.7208 3.9790 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4317 2.6750 2.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2256 3.7674 1.0658 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 4.5191 3.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9617 7.6668 3.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0382 6.3256 4.2362 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4241 3.0725 3.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7841 5.3706 3.0798 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3780 8.4049 2.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9273 6.7635 4.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4781 5.7724 5.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7098 6.0754 1.8411 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5650 7.9657 1.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0781 7.2540 0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3955 9.1895 1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2831 6.8080 -0.3582 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6005 8.7435 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8283 6.1432 -1.5386 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1136 8.0318 -0.7499 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6933 5.0240 -1.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2391 7.6152 -1.5256 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1235 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5.7202 3.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2397 7.2213 4.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0888 7.2694 0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6693 6.5735 0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4159 13.0004 7.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1368 13.7487 6.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1492 4.3802 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5814 3.6613 1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7360 3.2979 0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5172 6.0140 1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4058 10.4691 6.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4813 11.5396 7.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3597 14.2461 7.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8967 14.0814 5.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6188 3.0975 0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0471 12.1266 5.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9847 12.7784 6.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 3.9484 3.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4025 2.3604 3.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0741 8.2175 3.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6130 1.9817 2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2002 3.6545 3.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2482 5.0842 3.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1318 6.4193 4.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2428 3.7657 4.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4236 2.7069 3.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6477 4.6814 3.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8706 9.3283 2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0302 5.8276 3.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 7.2523 4.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 6.5573 5.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8409 6.3747 6.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8053 4.7406 5.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6110 5.8077 5.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4841 6.6533 1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1788 7.2831 2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4864 6.3821 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 7.9365 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7817 9.8721 0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7424 9.6965 2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8969 6.1254 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1922 9.6154 0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2143 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0 0 0 1 3 1 0 2 0 0 1 4 1 0 2 0 0 1 5 2 0 2 0 0 6 1 1 0 2 0 0 6 2 1 0 2 0 0 2 7 1 0 2 0 0 3 14 1 0 2 0 0 4 15 1 0 2 0 0 6 7 1 0 2 0 0 6 9 1 0 2 0 0 7 8 1 0 2 0 0 7 10 1 0 2 0 0 8 11 1 0 2 0 0 8 12 1 0 2 0 0 8 13 1 0 2 0 0 M END > FOSFOMYCIN > 1065 $$$$ edesign 62 64 0 0 0 0 0 0 0 0999 V2000 -0.3925 2.0002 0.2740 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5512 9.9204 5.6923 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 1.4387 2.6247 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0555 7.5901 5.7725 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6372 7.8301 2.4804 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 9.2679 3.5459 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2337 0.9127 2.6501 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6271 0.3620 1.5089 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2002 0.0133 1.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7021 1.8285 1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1732 -0.0554 2.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4726 0.5750 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 2.3448 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7506 9.0656 5.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3552 7.7030 4.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2698 8.7921 4.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9988 8.6682 6.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6994 0.0477 2.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8123 7.9838 5.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0869 8.1028 3.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2395 6.9624 3.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6464 9.8048 6.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0045 5.4801 3.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9099 9.3361 4.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3159 3.3179 2.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7187 4.7617 2.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5024 8.9696 7.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7897 3.2148 2.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3869 1.7711 2.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7926 5.3789 0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9444 8.6595 5.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0916 -1.0712 1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2709 0.4379 2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2199 2.2397 2.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7469 2.1382 1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 0.5925 3.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8828 -1.0865 3.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5192 0.2708 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0308 0.1884 -0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 1.8948 -0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0936 3.4287 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0852 -0.5301 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 -0.3452 3.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0046 7.2749 2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2840 7.1862 3.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9905 10.7955 6.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3247 9.2415 7.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0717 5.0102 4.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7017 2.7401 1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7261 2.9250 3.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2406 8.1487 8.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5858 9.0870 7.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0450 9.8910 8.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4039 3.7926 3.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3795 3.6078 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1934 6.3896 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4438 4.7773 0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7943 5.4161 0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1995 6.9689 2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9057 8.8470 4.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6447 9.5594 5.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9608 8.3878 5.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 18 1 0 0 0 0 3 29 1 0 0 0 0 4 19 1 0 0 0 0 4 31 1 0 0 0 0 5 20 1 0 0 0 0 5 59 1 0 0 0 0 6 24 2 0 0 0 0 7 29 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 18 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 14 22 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 20 2 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 30 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 M END > MYCOPHENOLATE MOFETIL > 1066 $$$$ edesign 39 41 0 0 0 0 0 0 0 0 0 -0.0594 1.3029 0.0602 S 0 0 0 0 0 0 0 0 0 -2.8525 3.1736 4.6899 S 0 0 0 0 0 0 0 0 0 -0.5393 -3.0580 1.3993 O 0 0 0 0 0 0 0 0 0 2.8029 -2.3064 2.5961 O 0 0 0 0 0 0 0 0 0 3.4029 -2.8102 0.5165 O 0 0 0 0 0 0 0 0 0 -4.1545 -1.3411 0.7998 O 0 0 0 0 0 0 0 0 0 -6.0846 -1.1896 2.2701 O 0 0 0 0 0 0 0 0 0 0.5628 -1.2593 0.4297 N 0 0 0 0 0 0 0 0 0 -2.2404 -0.2858 1.1913 N 0 0 0 0 0 0 0 0 0 -5.4534 -0.0639 2.8528 N 0 0 0 0 0 0 0 0 0 -2.3300 1.7468 2.7987 N 0 0 0 0 0 0 0 0 0 -0.4519 3.2757 3.1196 N 0 0 0 0 0 0 0 0 0 -0.3283 -0.4324 -0.4242 C 0 0 0 0 0 0 0 0 0 -1.5322 -1.1087 0.2077 C 0 0 0 0 0 0 0 0 0 -0.4707 -2.0078 0.7962 C 0 0 0 0 0 0 0 0 0 1.9150 -1.0319 0.7150 C 0 0 0 0 0 0 0 0 0 1.7439 1.3617 -0.1414 C 0 0 0 0 0 0 0 0 0 2.4336 0.1909 0.4752 C 0 0 0 0 0 0 0 0 0 2.7532 -2.1040 1.2634 C 0 0 0 0 0 0 0 0 0 -3.5437 -0.5143 1.4477 C 0 0 0 0 0 0 0 0 0 3.8287 0.3913 0.8643 C 0 0 0 0 0 0 0 0 0 -4.2318 0.2429 2.5197 C 0 0 0 0 0 0 0 0 0 4.4488 1.5336 0.5607 C 0 0 0 0 0 0 0 0 0 -3.5319 1.3467 3.2114 C 0 0 0 0 0 0 0 0 0 -4.1112 1.9707 4.2839 C 0 0 0 0 0 0 0 0 0 -1.6925 2.7304 3.4047 C 0 0 0 0 0 0 0 0 0 -0.2168 -0.6062 -1.4945 H 0 0 0 0 0 0 0 0 0 -2.1959 -1.6010 -0.5030 H 0 0 0 0 0 0 0 0 0 -1.7714 0.4234 1.6581 H 0 0 0 0 0 0 0 0 0 1.9781 1.3871 -1.2056 H 0 0 0 0 0 0 0 0 0 2.1197 2.2745 0.3209 H 0 0 0 0 0 0 0 0 0 4.3575 -0.3850 1.3974 H 0 0 0 0 0 0 0 0 0 5.4792 1.6816 0.8482 H 0 0 0 0 0 0 0 0 0 3.9200 2.3099 0.0277 H 0 0 0 0 0 0 0 0 0 3.3553 -3.0131 2.9576 H 0 0 0 0 0 0 0 0 0 -5.0656 1.7868 4.7547 H 0 0 0 0 0 0 0 0 0 -6.9732 -1.2386 2.6483 H 0 0 0 0 0 0 0 0 0 -0.1073 4.0050 3.6585 H 0 0 0 0 0 0 0 0 0 0.0724 2.9285 2.3811 H 0 0 0 0 0 0 0 0 0 1 13 1 0 2 0 0 1 17 1 0 2 0 0 2 25 1 0 2 0 0 2 26 1 0 2 0 0 3 15 2 0 2 0 0 4 19 1 0 2 0 0 4 35 1 0 2 0 0 5 19 2 0 2 0 0 6 20 2 0 2 0 0 7 10 1 0 2 0 0 7 37 1 0 2 0 0 8 13 1 0 2 0 0 8 15 1 0 2 0 0 8 16 1 0 2 0 0 14 9 1 0 2 0 0 9 20 1 0 2 0 0 9 29 1 0 2 0 0 10 22 2 0 2 0 0 11 24 1 0 2 0 0 11 26 2 0 2 0 0 12 26 1 0 2 0 0 12 38 1 0 2 0 0 12 39 1 0 2 0 0 13 14 1 0 2 0 0 13 27 1 0 2 0 0 14 15 1 0 2 0 0 14 28 1 0 2 0 0 16 18 2 0 2 0 0 16 19 1 0 2 0 0 17 18 1 0 2 0 0 17 30 1 0 2 0 0 17 31 1 0 2 0 0 18 21 1 0 2 0 0 20 22 1 0 2 0 0 21 23 2 0 2 0 0 21 32 1 0 2 0 0 22 24 1 0 2 0 0 23 33 1 0 2 0 0 23 34 1 0 2 0 0 24 25 2 0 2 0 0 25 36 1 0 2 0 0 M END > CEFDINIR > 1067 $$$$ edesign 136142 0 0 0 0 0 0 0 0999 2.1871 -1.2648 0.5716 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8948 -2.6137 0.9389 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6485 -0.9504 0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9301 -2.6747 2.3654 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8791 -1.1155 2.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3671 -2.4866 2.8562 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9600 -1.0863 -0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3298 -0.3714 1.2819 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5091 -1.4342 -1.2634 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4300 -0.6432 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0118 -0.8316 1.1048 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4001 -2.5679 4.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4081 -4.0359 2.8294 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2883 -5.1446 2.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0315 -4.2219 2.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 -5.5258 2.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2164 -1.0888 -2.6456 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7619 -1.7456 -3.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2211 -2.7515 -2.8017 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 -1.2521 -4.6022 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3001 -1.4870 -5.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7341 -1.2051 -6.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 -0.6850 -7.0525 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5926 -1.9900 -4.9389 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1189 -1.6004 -6.3155 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1411 -1.3941 -8.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2157 0.6265 -6.4892 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3731 -0.9413 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0 0 0 0 0 0 0 0 0 -8.0595 -2.4613 4.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4582 -5.7341 4.8525 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4745 -6.3995 4.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1558 -5.1748 3.9565 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9474 -7.3623 3.5382 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1938 -6.4702 3.5554 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7723 -5.0303 3.8573 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1525 -4.9672 5.1403 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1864 -7.1672 4.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9167 -5.6746 5.0580 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3388 -8.7305 3.4088 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8372 -6.5228 2.2805 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0060 -4.1256 3.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2833 -9.3982 2.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4347 -4.0834 3.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2741 -2.5044 -6.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0699 -1.8853 1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2994 -1.6345 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8744 0.0752 0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3003 -1.8863 2.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 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1.8931 2.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5309 1.7047 3.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7080 2.4235 4.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4565 3.0991 -0.0667 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8071 1.8843 -0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3278 1.7162 -0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7033 0.4155 -1.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1633 0.2541 -1.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4415 -1.1084 -1.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6981 1.1712 -2.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2188 1.2596 -2.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7613 2.3148 -3.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2821 2.4032 -3.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1458 -2.1078 -0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5125 -3.5185 -1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2168 -4.5178 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0993 -0.4231 -3.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6022 3.7204 -3.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6046 0.7595 -5.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 3.4811 -6.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7225 0.7858 -7.4167 H 0 0 0 0 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0.4830 -4.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7548 -4.2357 3.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2393 -4.4284 2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8516 -1.6562 1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8024 -3.4764 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4387 -5.2186 0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2605 -3.1452 3.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8908 -1.5066 3.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3580 -2.0176 4.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2014 -5.3633 -1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0113 -6.2595 -0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4749 -5.3045 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 28 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 29 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 23 1 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 M END > ARTEMETHER > 1087 $$$$ -ISIS- 02210509232D 48 49 0 0 0 0 0 0 0 0 0 -8.9910 0.8286 -4.7066 Cl 0 0 0 0 0 0 0 0 0 -0.0411 1.4886 0.0195 N 0 0 0 0 0 0 0 0 0 -4.3090 -1.4900 -0.4263 N 0 0 0 0 0 0 0 0 0 -8.2746 -0.3954 0.1600 N 0 0 0 0 0 0 0 0 0 -2.0297 -1.7161 0.4309 C 0 0 0 0 0 0 0 0 0 -1.7721 -0.2096 0.3620 C 0 0 0 0 0 0 0 0 0 -3.5133 -1.9678 0.7072 C 0 0 0 0 0 0 0 0 0 -0.2884 0.0421 0.0857 C 0 0 0 0 0 0 0 0 0 -3.7491 -3.4672 0.8999 C 0 0 0 0 0 0 0 0 0 1.4168 1.6670 -0.0026 C 0 0 0 0 0 0 0 0 0 -0.5418 1.9432 -1.2846 C 0 0 0 0 0 0 0 0 0 -5.6326 -1.1226 -0.2383 C 0 0 0 0 0 0 0 0 0 -6.4216 -0.6582 -1.3173 C 0 0 0 0 0 0 0 0 0 1.9797 1.4407 1.4020 C 0 0 0 0 0 0 0 0 0 -0.6792 3.4670 -1.2751 C 0 0 0 0 0 0 0 0 0 -6.2255 -1.1999 1.0126 C 0 0 0 0 0 0 0 0 0 -7.7681 -0.2956 -1.0742 C 0 0 0 0 0 0 0 0 0 -5.8960 -0.5515 -2.6126 C 0 0 0 0 0 0 0 0 0 -7.5525 -0.8254 1.1688 C 0 0 0 0 0 0 0 0 0 -8.5546 0.1661 -2.1434 C 0 0 0 0 0 0 0 0 0 -6.6870 -0.1005 -3.6257 C 0 0 0 0 0 0 0 0 0 -8.0136 0.2575 -3.3905 C 0 0 0 0 0 0 0 0 0 -1.7538 -2.1757 -0.5182 H 0 0 0 0 0 0 0 0 0 -1.4321 -2.1506 1.2323 H 0 0 0 0 0 0 0 0 0 -2.3697 0.2249 -0.4394 H 0 0 0 0 0 0 0 0 0 -2.0480 0.2500 1.3111 H 0 0 0 0 0 0 0 0 0 -3.8103 -1.4343 1.6102 H 0 0 0 0 0 0 0 0 0 -0.0126 -0.4175 -0.8634 H 0 0 0 0 0 0 0 0 0 0.3092 -0.3924 0.8870 H 0 0 0 0 0 0 0 0 0 -3.9099 -1.4307 -1.3084 H 0 0 0 0 0 0 0 0 0 -3.1571 -3.8226 1.7432 H 0 0 0 0 0 0 0 0 0 -4.8061 -3.6464 1.0967 H 0 0 0 0 0 0 0 0 0 -3.4521 -4.0006 -0.0030 H 0 0 0 0 0 0 0 0 0 1.8604 0.9485 -0.6919 H 0 0 0 0 0 0 0 0 0 1.6541 2.6791 -0.3304 H 0 0 0 0 0 0 0 0 0 0.1577 1.6463 -2.0660 H 0 0 0 0 0 0 0 0 0 -1.5151 1.4919 -1.4776 H 0 0 0 0 0 0 0 0 0 1.8323 0.3995 1.6890 H 0 0 0 0 0 0 0 0 0 3.0448 1.6720 1.4082 H 0 0 0 0 0 0 0 0 0 1.4629 2.0892 2.1093 H 0 0 0 0 0 0 0 0 0 -1.0038 3.8086 -2.2580 H 0 0 0 0 0 0 0 0 0 -1.4154 3.7608 -0.5269 H 0 0 0 0 0 0 0 0 0 0.2837 3.9171 -1.0338 H 0 0 0 0 0 0 0 0 0 -5.6569 -1.5494 1.8617 H 0 0 0 0 0 0 0 0 0 -4.8695 -0.8255 -2.8061 H 0 0 0 0 0 0 0 0 0 -8.0041 -0.8893 2.1478 H 0 0 0 0 0 0 0 0 0 -9.5841 0.4470 -1.9773 H 0 0 0 0 0 0 0 0 0 -6.2812 -0.0183 -4.6232 H 0 0 0 0 0 0 0 0 0 1 22 1 0 2 0 0 2 8 1 0 2 0 0 2 10 1 0 2 0 0 2 11 1 0 2 0 0 3 7 1 0 2 0 0 3 12 1 0 2 0 0 3 30 1 0 2 0 0 4 17 2 0 2 0 0 4 19 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 23 1 0 2 0 0 5 24 1 0 2 0 0 6 8 1 0 2 0 0 6 25 1 0 2 0 0 6 26 1 0 2 0 0 7 9 1 0 2 0 0 7 27 1 0 2 0 0 8 28 1 0 2 0 0 8 29 1 0 2 0 0 9 31 1 0 2 0 0 9 32 1 0 2 0 0 9 33 1 0 2 0 0 10 14 1 0 2 0 0 10 34 1 0 2 0 0 10 35 1 0 2 0 0 11 15 1 0 2 0 0 11 36 1 0 2 0 0 11 37 1 0 2 0 0 12 13 2 0 2 0 0 12 16 1 0 2 0 0 13 17 1 0 2 0 0 13 18 1 0 2 0 0 14 38 1 0 2 0 0 14 39 1 0 2 0 0 14 40 1 0 2 0 0 15 41 1 0 2 0 0 15 42 1 0 2 0 0 15 43 1 0 2 0 0 16 19 2 0 2 0 0 16 44 1 0 2 0 0 17 20 1 0 2 0 0 18 21 2 0 2 0 0 18 45 1 0 2 0 0 19 46 1 0 2 0 0 20 22 2 0 2 0 0 20 47 1 0 2 0 0 21 22 1 0 2 0 0 21 48 1 0 2 0 0 M END > CHLOROQUINE > 1088 $$$$ -ISIS- 02210509232D 30 31 0 0 0 0 0 0 0 0 0 1.9797 -1.4448 -0.0252 O 0 0 0 0 0 0 0 0 0 1.6084 3.0372 0.0034 O 0 0 0 0 0 0 0 0 0 -0.0179 1.4689 0.0101 N 0 0 0 0 0 0 0 0 0 2.1231 0.8441 -0.0137 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -0.6625 -0.5584 1.2638 C 0 0 0 0 0 0 0 0 0 1.4801 -0.3402 -0.0139 C 0 0 0 0 0 0 0 0 0 -0.6795 -0.5368 -1.2320 C 0 0 0 0 0 0 0 0 0 1.2658 1.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0.0008 0.0524 2.4999 C 0 0 0 0 0 0 0 0 0 -0.6734 0.2039 -2.3992 C 0 0 0 0 0 0 0 0 0 -1.3058 -1.7686 -1.1983 C 0 0 0 0 0 0 0 0 0 3.5809 0.9891 -0.0264 C 0 0 0 0 0 0 0 0 0 -1.2986 -0.2847 -3.5311 C 0 0 0 0 0 0 0 0 0 -1.9310 -2.2573 -2.3303 C 0 0 0 0 0 0 0 0 0 -1.9295 -1.5142 -3.4959 C 0 0 0 0 0 0 0 0 0 -1.7225 -0.3047 1.2575 H 0 0 0 0 0 0 0 0 0 -0.5484 -1.6421 1.2883 H 0 0 0 0 0 0 0 0 0 -0.8035 2.0378 0.0171 H 0 0 0 0 0 0 0 0 0 -0.4727 -0.3425 3.3988 H 0 0 0 0 0 0 0 0 0 1.0608 -0.2013 2.5061 H 0 0 0 0 0 0 0 0 0 -0.1133 1.1362 2.4753 H 0 0 0 0 0 0 0 0 0 -0.1805 1.1645 -2.4266 H 0 0 0 0 0 0 0 0 0 -1.3064 -2.3494 -0.2878 H 0 0 0 0 0 0 0 0 0 3.9329 1.0304 -1.0571 H 0 0 0 0 0 0 0 0 0 3.8591 1.9080 0.4897 H 0 0 0 0 0 0 0 0 0 4.0352 0.1368 0.4789 H 0 0 0 0 0 0 0 0 0 -1.2945 0.2942 -4.4427 H 0 0 0 0 0 0 0 0 0 -2.4200 -3.2199 -2.3041 H 0 0 0 0 0 0 0 0 0 -2.4182 -1.8959 -4.3802 H 0 0 0 0 0 0 0 0 0 1 7 2 0 2 0 0 2 9 2 0 2 0 0 3 5 1 0 2 0 0 3 9 1 0 2 0 0 3 19 1 0 2 0 0 4 7 1 0 2 0 0 4 9 1 0 2 0 0 4 13 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 8 1 0 2 0 0 6 10 1 0 2 0 0 6 17 1 0 2 0 0 6 18 1 0 2 0 0 8 11 2 0 2 0 0 8 12 1 0 2 0 0 10 20 1 0 2 0 0 10 21 1 0 2 0 0 10 22 1 0 2 0 0 11 14 1 0 2 0 0 11 23 1 0 2 0 0 12 15 2 0 2 0 0 12 24 1 0 2 0 0 13 25 1 0 2 0 0 13 26 1 0 2 0 0 13 27 1 0 2 0 0 14 16 2 0 2 0 0 14 28 1 0 2 0 0 15 16 1 0 2 0 0 15 29 1 0 2 0 0 16 30 1 0 2 0 0 M END > MEPHENYTOIN > DISCONTINUED > 1089 $$$$ -ISIS- 02210509232D 50 51 0 0 0 0 0 0 0 0 0 -3.8067 -1.9646 -0.3717 O 0 0 0 0 0 0 0 0 0 -2.9192 -0.4541 2.7883 N 0 0 0 0 0 0 0 0 0 -1.9728 -0.5723 -0.8693 C 0 0 0 0 0 0 0 0 0 -1.7504 -0.6293 0.6434 C 0 0 0 0 0 0 0 0 0 -2.9977 -0.1109 1.3621 C 0 0 0 0 0 0 0 0 0 -2.2548 0.8492 -1.2824 C 0 0 0 0 0 0 0 0 0 -0.7374 -1.0656 -1.5775 C 0 0 0 0 0 0 0 0 0 -3.1452 -1.4445 -1.2379 C 0 0 0 0 0 0 0 0 0 -3.0809 1.4089 1.2071 C 0 0 0 0 0 0 0 0 0 -3.4920 -1.6677 -2.6873 C 0 0 0 0 0 0 0 0 0 -3.4975 1.1900 -1.7828 C 0 0 0 0 0 0 0 0 0 -0.6482 -0.9771 -2.9541 C 0 0 0 0 0 0 0 0 0 -1.2726 1.8136 -1.1555 C 0 0 0 0 0 0 0 0 0 0.3089 -1.6014 -0.8501 C 0 0 0 0 0 0 0 0 0 -4.1879 -0.0297 3.3951 C 0 0 0 0 0 0 0 0 0 -2.8828 -1.9205 2.8682 C 0 0 0 0 0 0 0 0 0 -4.7454 -2.5398 -2.7834 C 0 0 0 0 0 0 0 0 0 -3.7561 2.4940 -2.1618 C 0 0 0 0 0 0 0 0 0 0.4850 -1.4296 -3.6038 C 0 0 0 0 0 0 0 0 0 -1.5312 3.1176 -1.5344 C 0 0 0 0 0 0 0 0 0 1.4420 -2.0538 -1.4998 C 0 0 0 0 0 0 0 0 0 -2.7722 3.4573 -2.0399 C 0 0 0 0 0 0 0 0 0 1.5291 -1.9702 -2.8768 C 0 0 0 0 0 0 0 0 0 -1.5596 -1.6595 0.9441 H 0 0 0 0 0 0 0 0 0 -0.8942 -0.0090 0.9084 H 0 0 0 0 0 0 0 0 0 -3.8852 -0.5698 0.9263 H 0 0 0 0 0 0 0 0 0 -3.7945 1.8090 1.9274 H 0 0 0 0 0 0 0 0 0 -2.0991 1.8468 1.3868 H 0 0 0 0 0 0 0 0 0 -3.4086 1.6537 0.1968 H 0 0 0 0 0 0 0 0 0 -3.6797 -0.7076 -3.1680 H 0 0 0 0 0 0 0 0 0 -2.6622 -2.1679 -3.1866 H 0 0 0 0 0 0 0 0 0 -4.2662 0.4374 -1.8781 H 0 0 0 0 0 0 0 0 0 -1.4639 -0.5548 -3.5221 H 0 0 0 0 0 0 0 0 0 -0.3032 1.5484 -0.7600 H 0 0 0 0 0 0 0 0 0 0.2411 -1.6661 0.2258 H 0 0 0 0 0 0 0 0 0 -5.0138 -0.5544 2.9149 H 0 0 0 0 0 0 0 0 0 -4.1780 -0.2644 4.4595 H 0 0 0 0 0 0 0 0 0 -4.3131 1.0448 3.2612 H 0 0 0 0 0 0 0 0 0 -2.9456 -2.2292 3.9117 H 0 0 0 0 0 0 0 0 0 -3.7254 -2.3355 2.3152 H 0 0 0 0 0 0 0 0 0 -1.9503 -2.2848 2.4371 H 0 0 0 0 0 0 0 0 0 -4.9963 -2.7012 -3.8318 H 0 0 0 0 0 0 0 0 0 -4.5577 -3.4999 -2.3027 H 0 0 0 0 0 0 0 0 0 -5.5752 -2.0396 -2.2841 H 0 0 0 0 0 0 0 0 0 -4.7268 2.7601 -2.5535 H 0 0 0 0 0 0 0 0 0 0.5544 -1.3611 -4.6794 H 0 0 0 0 0 0 0 0 0 -0.7640 3.8712 -1.4350 H 0 0 0 0 0 0 0 0 0 2.2596 -2.4721 -0.9314 H 0 0 0 0 0 0 0 0 0 -2.9742 4.4760 -2.3363 H 0 0 0 0 0 0 0 0 0 2.4143 -2.3240 -3.3844 H 0 0 0 0 0 0 0 0 0 1 8 2 0 2 0 0 2 5 1 0 2 0 0 2 15 1 0 2 0 0 2 16 1 0 2 0 0 3 4 1 0 2 0 0 3 6 1 0 2 0 0 3 7 1 0 2 0 0 3 8 1 0 2 0 0 4 5 1 0 2 0 0 4 24 1 0 2 0 0 4 25 1 0 2 0 0 5 9 1 0 2 0 0 5 26 1 0 2 0 0 6 11 2 0 2 0 0 6 13 1 0 2 0 0 7 12 2 0 2 0 0 7 14 1 0 2 0 0 8 10 1 0 2 0 0 9 27 1 0 2 0 0 9 28 1 0 2 0 0 9 29 1 0 2 0 0 10 17 1 0 2 0 0 10 30 1 0 2 0 0 10 31 1 0 2 0 0 11 18 1 0 2 0 0 11 32 1 0 2 0 0 12 19 1 0 2 0 0 12 33 1 0 2 0 0 13 20 2 0 2 0 0 13 34 1 0 2 0 0 14 21 2 0 2 0 0 14 35 1 0 2 0 0 15 36 1 0 2 0 0 15 37 1 0 2 0 0 15 38 1 0 2 0 0 16 39 1 0 2 0 0 16 40 1 0 2 0 0 16 41 1 0 2 0 0 17 42 1 0 2 0 0 17 43 1 0 2 0 0 17 44 1 0 2 0 0 18 22 2 0 2 0 0 18 45 1 0 2 0 0 19 23 2 0 2 0 0 19 46 1 0 2 0 0 20 22 1 0 2 0 0 20 47 1 0 2 0 0 21 23 1 0 2 0 0 21 48 1 0 2 0 0 22 49 1 0 2 0 0 23 50 1 0 2 0 0 M END > METHADONE > 1090 $$$$ -ISIS- 02210509232D 42 43 0 0 0 0 0 0 0 0999 0.1365 1.6396 -0.1079 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5934 0.3697 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9774 -0.4509 0.4956 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5334 1.5901 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5599 2.7591 -0.6590 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8220 3.6972 -2.1469 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8749 2.7436 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2048 1.7802 1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6184 -1.5727 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6961 3.8887 -0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8575 0.0815 -1.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9921 2.6183 -1.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3582 0.5194 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8243 2.6422 -2.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3982 4.9355 -2.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9122 -1.9302 -1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6396 0.4741 -0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5297 -1.0896 -2.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2735 2.5729 -1.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0961 1.4993 -1.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3563 1.7931 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8114 2.8666 0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8230 0.9822 1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6402 2.7460 1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8002 1.7126 1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9171 -2.2198 1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 4.8365 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6877 3.8986 -0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5447 0.7598 -2.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3491 3.4568 -1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0015 -0.2815 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7739 2.9558 -1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9538 2.4628 -3.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4889 1.7252 -1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5926 4.8109 -3.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3323 5.1573 -2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6974 5.7572 -2.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4369 -2.8506 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -0.3621 -0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 -1.3407 -3.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6317 3.3760 -2.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0974 1.4640 -2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 11 2 0 0 0 0 3 9 2 0 0 0 0 4 12 2 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 16 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 18 1 0 0 0 0 11 29 1 0 0 0 0 12 19 1 0 0 0 0 12 30 1 0 0 0 0 13 17 2 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > DOXYLAMINE > 1091 $$$$ -ISIS- 02210509232D 26 26 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 0.3915 -3.1168 -3.7369 O 0 0 0 0 0 0 0 0 0 2.6468 -1.8148 -4.6345 O 0 0 0 0 0 0 0 0 0 -0.0103 -0.1391 2.4472 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0.7074 -0.4901 -1.2379 C 0 0 0 0 0 0 0 0 0 0.7421 -0.5109 1.2415 C 0 0 0 0 0 0 0 0 0 0.2211 -1.5882 -1.9224 C 0 0 0 0 0 0 0 0 0 1.8363 0.1667 -1.6914 C 0 0 0 0 0 0 0 0 0 0.8684 -2.0364 -3.0626 C 0 0 0 0 0 0 0 0 0 2.4869 -0.2752 -2.8283 C 0 0 0 0 0 0 0 0 0 2.0079 -1.3787 -3.5159 C 0 0 0 0 0 0 0 0 0 0.7500 -0.6525 3.5944 C 0 0 0 0 0 0 0 0 0 -1.0205 -0.3814 0.0098 H 0 0 0 0 0 0 0 0 0 1.7350 -0.0630 1.2804 H 0 0 0 0 0 0 0 0 0 0.8346 -1.5958 1.1912 H 0 0 0 0 0 0 0 0 0 -0.6633 -2.0970 -1.5683 H 0 0 0 0 0 0 0 0 0 2.2105 1.0272 -1.1566 H 0 0 0 0 0 0 0 0 0 0.0180 0.8677 2.5077 H 0 0 0 0 0 0 0 0 0 3.3684 0.2399 -3.1807 H 0 0 0 0 0 0 0 0 0 0.9045 1.7168 0.0026 H 0 0 0 0 0 0 0 0 0 1.7429 -0.2028 3.6029 H 0 0 0 0 0 0 0 0 0 0.2290 -0.4002 4.5180 H 0 0 0 0 0 0 0 0 0 0.8425 -1.7356 3.5137 H 0 0 0 0 0 0 0 0 0 -0.2343 -2.7823 -4.3939 H 0 0 0 0 0 0 0 0 0 2.2506 -1.3476 -5.3827 H 0 0 0 0 0 0 0 0 0 5 1 1 0 2 0 0 1 21 1 0 2 0 0 2 10 1 0 2 0 0 2 25 1 0 2 0 0 3 12 1 0 2 0 0 3 26 1 0 2 0 0 4 7 1 0 2 0 0 4 13 1 0 2 0 0 4 19 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 14 1 0 2 0 0 6 8 2 0 2 0 0 6 9 1 0 2 0 0 7 15 1 0 2 0 0 7 16 1 0 2 0 0 8 10 1 0 2 0 0 8 17 1 0 2 0 0 9 11 2 0 2 0 0 9 18 1 0 2 0 0 10 12 2 0 2 0 0 11 12 1 0 2 0 0 11 20 1 0 2 0 0 13 22 1 0 2 0 0 13 23 1 0 2 0 0 13 24 1 0 2 0 0 M END > EPINEPHRINE > 1092 $$$$ edesign 28 27 0 0 0 0 0 0 0 0999 -0.1863 1.1783 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6859 -1.8300 -2.1818 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1365 -0.1650 0.0817 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8424 1.8249 0.1661 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3774 1.8061 0.2177 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9944 -2.1421 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1466 -0.8411 0.0107 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7087 -0.9221 -2.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6719 -3.0708 -2.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6316 -1.1851 -2.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6350 -1.1582 1.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 1.2901 0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4133 2.7739 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 -2.7342 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9244 -2.7085 -0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8702 -0.1958 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 -1.4007 -2.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4798 -0.6906 -3.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7191 -0.0015 -2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0871 -3.7445 -2.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4429 -2.8393 -4.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6494 -3.5494 -2.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5737 -0.1860 -1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9382 -1.1125 -3.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3604 -1.7781 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9114 -1.8035 1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5982 -1.6657 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7434 -0.2313 1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 M CHG 1 2 1 M END > BETHANECHOL > 1093 $$$$ -ISIS- 02210509232D 53 55 0 0 0 0 0 0 0 0999 -0.0187 1.5258 0.0104 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1623 0.0656 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7775 -1.7339 0.8322 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 1.8814 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6396 -0.3319 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6763 1.7186 -1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6563 2.3723 0.9690 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2116 -1.9792 1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3373 -2.5552 -0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3479 0.9637 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8780 3.1273 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4811 3.1646 -1.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0334 0.7695 -2.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4370 -3.4301 1.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4595 -4.0378 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6886 1.2898 -0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2187 3.4535 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 0.9623 -3.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1387 3.3574 -3.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 2.4083 -4.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9270 -4.3665 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1244 2.5339 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3988 -0.5730 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2266 -0.0531 1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 0.3067 1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0285 -0.2132 -0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7419 1.5020 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2129 2.2202 1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5973 -1.3093 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7356 -1.7935 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9601 -2.3391 -1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2983 -2.3232 -0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0074 -0.0083 -0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1703 3.8460 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9391 3.8407 -1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5845 3.3811 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0322 0.9861 -2.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1724 -0.2606 -2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8937 -3.6244 2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5016 -3.6014 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1096 -4.6438 -0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8564 -4.2505 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3957 0.5726 -1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5585 4.4271 0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2329 0.2862 -4.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7566 0.7457 -3.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2043 3.1408 -3.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9996 4.3875 -3.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5698 2.6249 -4.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 2.5457 -5.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0100 -5.4008 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5193 -4.2244 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1719 2.7886 -0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 5 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 14 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 16 2 0 0 0 0 10 33 1 0 0 0 0 11 17 1 0 0 0 0 11 34 1 0 0 0 0 12 19 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 18 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 21 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 21 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 22 1 0 0 0 0 16 43 1 0 0 0 0 17 22 2 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 M END > TRIHEXYPHENIDYL > 1094 $$$$ -ISIS- 02210509232D 22 22 0 0 0 0 0 0 0 0 0 -0.0177 1.4554 0.0100 O 0 0 0 0 0 0 0 0 0 1.9762 -1.4500 -0.0252 O 0 0 0 0 0 0 0 0 0 1.5989 3.0300 0.0031 O 0 0 0 0 0 0 0 0 0 2.1238 0.8394 -0.0137 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -0.6635 -0.5576 1.2635 C 0 0 0 0 0 0 0 0 0 1.4789 -0.3444 -0.0139 C 0 0 0 0 0 0 0 0 0 -0.6908 -0.5442 -1.2506 C 0 0 0 0 0 0 0 0 0 1.2618 1.8631 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1551 -0.2173 1.2444 C 0 0 0 0 0 0 0 0 0 3.5814 0.9865 -0.0268 C 0 0 0 0 0 0 0 0 0 -0.5382 -1.6399 1.2954 H 0 0 0 0 0 0 0 0 0 -0.2005 -0.1121 2.1440 H 0 0 0 0 0 0 0 0 0 -0.1813 -0.1687 -2.1381 H 0 0 0 0 0 0 0 0 0 -0.6549 -1.6335 -1.2446 H 0 0 0 0 0 0 0 0 0 -1.7298 -0.2150 -1.2616 H 0 0 0 0 0 0 0 0 0 -2.2805 0.8649 1.2125 H 0 0 0 0 0 0 0 0 0 -2.6181 -0.6629 0.3639 H 0 0 0 0 0 0 0 0 0 -2.6293 -0.6117 2.1431 H 0 0 0 0 0 0 0 0 0 3.9330 1.0285 -1.0577 H 0 0 0 0 0 0 0 0 0 3.8585 1.9057 0.4893 H 0 0 0 0 0 0 0 0 0 4.0371 0.1347 0.4781 H 0 0 0 0 0 0 0 0 0 1 5 1 0 2 0 0 1 9 1 0 2 0 0 2 7 2 0 2 0 0 3 9 2 0 2 0 0 4 7 1 0 2 0 0 4 9 1 0 2 0 0 4 11 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 8 1 0 2 0 0 6 10 1 0 2 0 0 6 12 1 0 2 0 0 6 13 1 0 2 0 0 8 14 1 0 2 0 0 8 15 1 0 2 0 0 8 16 1 0 2 0 0 10 17 1 0 2 0 0 10 18 1 0 2 0 0 10 19 1 0 2 0 0 11 20 1 0 2 0 0 11 21 1 0 2 0 0 11 22 1 0 2 0 0 M END > PARAMETHADIONE > DISCONTINUED > 1095 $$$$ -ISIS- 02210509232D 35 35 0 0 0 0 0 0 0 0 0 -0.9465 -0.2494 0.2489 O 0 0 0 0 0 0 0 0 0 3.7479 -0.6187 -0.2836 O 0 0 0 0 0 0 0 0 0 1.6916 3.2836 -0.0312 O 0 0 0 0 0 0 0 0 0 0.3740 1.5467 0.1086 N 0 0 0 0 0 0 0 0 0 2.7229 1.3619 -0.1574 N 0 0 0 0 0 0 0 0 0 1.3810 -0.6865 -0.0160 C 0 0 0 0 0 0 0 0 0 1.4492 -1.5911 1.2161 C 0 0 0 0 0 0 0 0 0 0.2067 -2.4827 1.2635 C 0 0 0 0 0 0 0 0 0 1.1747 -1.5752 -1.2442 C 0 0 0 0 0 0 0 0 0 1.5070 -0.7293 2.4790 C 0 0 0 0 0 0 0 0 0 0.1675 0.2128 0.1252 C 0 0 0 0 0 0 0 0 0 2.7195 0.0120 -0.1638 C 0 0 0 0 0 0 0 0 0 0.3331 -3.4724 2.4234 C 0 0 0 0 0 0 0 0 0 1.1026 -0.7156 -2.4799 C 0 0 0 0 0 0 0 0 0 1.5969 2.0725 -0.0266 C 0 0 0 0 0 0 0 0 0 -0.9094 -4.3639 2.4709 C 0 0 0 0 0 0 0 0 0 1.9101 -0.9453 -3.4856 C 0 0 0 0 0 0 0 0 0 2.3417 -2.2143 1.1603 H 0 0 0 0 0 0 0 0 0 -0.6790 -1.8642 1.4085 H 0 0 0 0 0 0 0 0 0 0.1171 -3.0313 0.3259 H 0 0 0 0 0 0 0 0 0 2.0091 -2.2708 -1.3337 H 0 0 0 0 0 0 0 0 0 0.2454 -2.1345 -1.1360 H 0 0 0 0 0 0 0 0 0 1.6621 -1.3685 3.3482 H 0 0 0 0 0 0 0 0 0 2.3309 -0.0204 2.3976 H 0 0 0 0 0 0 0 0 0 0.5692 -0.1852 2.5908 H 0 0 0 0 0 0 0 0 0 1.2188 -4.0909 2.2784 H 0 0 0 0 0 0 0 0 0 0.4227 -2.9237 3.3610 H 0 0 0 0 0 0 0 0 0 -0.3873 2.1418 0.1931 H 0 0 0 0 0 0 0 0 0 3.5670 1.8307 -0.2502 H 0 0 0 0 0 0 0 0 0 0.3853 0.0899 -2.5363 H 0 0 0 0 0 0 0 0 0 -1.7951 -3.7454 2.6159 H 0 0 0 0 0 0 0 0 0 -0.9989 -4.9126 1.5333 H 0 0 0 0 0 0 0 0 0 -0.8193 -5.0690 3.2972 H 0 0 0 0 0 0 0 0 0 1.8584 -0.3292 -4.3711 H 0 0 0 0 0 0 0 0 0 2.6273 -1.7507 -3.4291 H 0 0 0 0 0 0 0 0 0 1 11 2 0 2 0 0 2 12 2 0 2 0 0 3 15 2 0 2 0 0 4 11 1 0 2 0 0 4 15 1 0 2 0 0 4 28 1 0 2 0 0 5 12 1 0 2 0 0 5 15 1 0 2 0 0 5 29 1 0 2 0 0 6 7 1 0 2 0 0 6 9 1 0 2 0 0 6 11 1 0 2 0 0 6 12 1 0 2 0 0 7 8 1 0 2 0 0 7 10 1 0 2 0 0 7 18 1 0 2 0 0 8 13 1 0 2 0 0 8 19 1 0 2 0 0 8 20 1 0 2 0 0 9 14 1 0 2 0 0 9 21 1 0 2 0 0 9 22 1 0 2 0 0 10 23 1 0 2 0 0 10 24 1 0 2 0 0 10 25 1 0 2 0 0 13 16 1 0 2 0 0 13 26 1 0 2 0 0 13 27 1 0 2 0 0 14 17 2 0 2 0 0 14 30 1 0 2 0 0 16 31 1 0 2 0 0 16 32 1 0 2 0 0 16 33 1 0 2 0 0 17 34 1 0 2 0 0 17 35 1 0 2 0 0 M END > SECOBARBITAL > 1096 $$$$ -ISIS- 02210509232D 32 33 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -1.4009 -2.6926 1.7155 O 0 0 0 0 0 0 0 0 0 -0.0359 -0.1233 -2.4115 O 0 0 0 0 0 0 0 0 0 -4.0364 -2.1464 5.2424 O 0 0 0 0 0 0 0 0 0 -0.0083 -0.1401 2.4439 N 0 0 0 0 0 0 0 0 0 -2.5004 -0.5951 4.8938 N 0 0 0 0 0 0 0 0 0 -2.7442 -2.4538 3.4777 N 0 0 0 0 0 0 0 0 0 -0.6632 0.9580 4.1997 N 0 0 0 0 0 0 0 0 0 -1.0553 -0.8415 3.0075 C 0 0 0 0 0 0 0 0 0 0.7421 -0.5109 1.2415 C 0 0 0 0 0 0 0 0 0 -1.4517 -0.1173 4.1247 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -1.7302 -2.0398 2.6896 C 0 0 0 0 0 0 0 0 0 0.1886 0.9533 3.2062 C 0 0 0 0 0 0 0 0 0 -3.1179 -1.7426 4.5554 C 0 0 0 0 0 0 0 0 0 0.7182 -0.4975 -1.2568 C 0 0 0 0 0 0 0 0 0 -2.9378 0.1493 6.0774 C 0 0 0 0 0 0 0 0 0 -3.4490 -3.6965 3.1534 C 0 0 0 0 0 0 0 0 0 1.7350 -0.0630 1.2804 H 0 0 0 0 0 0 0 0 0 0.8346 -1.5958 1.1912 H 0 0 0 0 0 0 0 0 0 -1.0205 -0.3814 0.0098 H 0 0 0 0 0 0 0 0 0 0.9404 1.7080 3.0283 H 0 0 0 0 0 0 0 0 0 0.8116 -1.5829 -1.2198 H 0 0 0 0 0 0 0 0 0 1.7103 -0.0491 -1.3098 H 0 0 0 0 0 0 0 0 0 -3.7112 0.8626 5.7927 H 0 0 0 0 0 0 0 0 0 -3.3382 -0.5452 6.8159 H 0 0 0 0 0 0 0 0 0 -2.0894 0.6843 6.5041 H 0 0 0 0 0 0 0 0 0 -2.9585 -4.5329 3.6514 H 0 0 0 0 0 0 0 0 0 -4.4826 -3.6272 3.4925 H 0 0 0 0 0 0 0 0 0 -3.4302 -3.8541 2.0750 H 0 0 0 0 0 0 0 0 0 0.9045 1.7168 0.0026 H 0 0 0 0 0 0 0 0 0 0.4489 -0.4525 -3.1807 H 0 0 0 0 0 0 0 0 0 12 1 1 0 2 0 0 1 31 1 0 2 0 0 2 13 2 0 2 0 0 3 16 1 0 2 0 0 3 32 1 0 2 0 0 4 15 2 0 2 0 0 5 9 1 0 2 0 0 5 10 1 0 2 0 0 5 14 1 0 2 0 0 6 11 1 0 2 0 0 6 15 1 0 2 0 0 6 17 1 0 2 0 0 7 13 1 0 2 0 0 7 15 1 0 2 0 0 7 18 1 0 2 0 0 8 11 1 0 2 0 0 8 14 2 0 2 0 0 9 11 2 0 2 0 0 9 13 1 0 2 0 0 10 12 1 0 2 0 0 10 19 1 0 2 0 0 10 20 1 0 2 0 0 12 16 1 0 2 0 0 12 21 1 0 2 0 0 14 22 1 0 2 0 0 16 23 1 0 2 0 0 16 24 1 0 2 0 0 17 25 1 0 2 0 0 17 26 1 0 2 0 0 17 27 1 0 2 0 0 18 28 1 0 2 0 0 18 29 1 0 2 0 0 18 30 1 0 2 0 0 M END > DYPHYLLINE > 1097 $$$$ -ISIS- 02210509232D 40 42 0 0 0 0 0 0 0 0999 0.1406 0.7052 0.4065 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1911 0.2466 2.5351 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1555 -0.6019 0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3479 1.3834 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1339 1.3590 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0725 -0.9584 1.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3950 1.2534 1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6357 2.1055 1.3367 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7131 1.1759 2.4714 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5068 2.1823 -0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -1.5450 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0955 -2.2554 2.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5912 1.9166 0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9650 1.9902 3.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9112 0.3522 2.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0241 2.6836 1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7039 2.8432 -1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 -2.8375 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2025 -3.1922 1.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 2.7103 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9918 2.0655 -0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8666 0.6070 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9468 2.9154 1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6971 2.2890 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4536 -1.2716 -0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8096 -2.5350 3.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 1.8146 1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9023 2.5333 3.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0310 1.3417 4.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1487 2.6998 3.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9444 -0.4386 3.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8009 0.9755 2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8773 -0.0914 1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4265 3.1230 1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9489 3.4513 0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6861 1.8885 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8267 3.4653 -2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4092 -3.5714 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2202 -4.2032 2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6754 3.2265 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 7 1 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 3 11 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 23 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 17 2 0 0 0 0 10 24 1 0 0 0 0 11 18 2 0 0 0 0 11 25 1 0 0 0 0 12 19 2 0 0 0 0 12 26 1 0 0 0 0 13 20 2 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > PROMETHAZINE > 1098 $$$$ -ISIS- 02210509232D 40 41 0 0 0 0 0 0 0 0 0 -4.9739 -2.1430 2.9426 Br 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 0.8387 3.8875 1.2702 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -1.2146 -0.5269 0.7213 C 0 0 0 0 0 0 0 0 0 -0.0047 -0.4987 -1.4215 C 0 0 0 0 0 0 0 0 0 1.3449 1.8564 -0.0008 C 0 0 0 0 0 0 0 0 0 1.3955 3.3855 0.0069 C 0 0 0 0 0 0 0 0 0 -1.1064 -1.6252 1.5538 C 0 0 0 0 0 0 0 0 0 -2.4375 0.0954 0.5528 C 0 0 0 0 0 0 0 0 0 0.6944 -1.6425 -1.7591 C 0 0 0 0 0 0 0 0 0 -0.7146 0.1881 -2.3885 C 0 0 0 0 0 0 0 0 0 1.8653 3.6730 2.2988 C 0 0 0 0 0 0 0 0 0 0.6907 5.3411 1.1183 C 0 0 0 0 0 0 0 0 0 -2.2221 -2.1054 2.2133 C 0 0 0 0 0 0 0 0 0 -3.5537 -0.3838 1.2122 C 0 0 0 0 0 0 0 0 0 0.6883 -2.0962 -3.0648 C 0 0 0 0 0 0 0 0 0 -0.7208 -0.2656 -3.6942 C 0 0 0 0 0 0 0 0 0 -3.4471 -1.4865 2.0406 C 0 0 0 0 0 0 0 0 0 -0.0174 -1.4064 -4.0329 C 0 0 0 0 0 0 0 0 0 0.9018 -0.3580 0.5054 H 0 0 0 0 0 0 0 0 0 1.8549 1.4715 0.8823 H 0 0 0 0 0 0 0 0 0 1.8379 1.4811 -0.8976 H 0 0 0 0 0 0 0 0 0 0.8104 3.7726 -0.8273 H 0 0 0 0 0 0 0 0 0 2.4298 3.7154 -0.0908 H 0 0 0 0 0 0 0 0 0 -0.1499 -2.1084 1.6886 H 0 0 0 0 0 0 0 0 0 -2.5206 0.9563 -0.0940 H 0 0 0 0 0 0 0 0 0 1.2458 -2.1814 -1.0027 H 0 0 0 0 0 0 0 0 0 -1.2647 1.0790 -2.1238 H 0 0 0 0 0 0 0 0 0 1.4971 4.0316 3.2600 H 0 0 0 0 0 0 0 0 0 2.0913 2.6090 2.3703 H 0 0 0 0 0 0 0 0 0 2.7693 4.2191 2.0294 H 0 0 0 0 0 0 0 0 0 0.0183 5.5529 0.2869 H 0 0 0 0 0 0 0 0 0 0.2784 5.7622 2.0353 H 0 0 0 0 0 0 0 0 0 1.6654 5.7868 0.9199 H 0 0 0 0 0 0 0 0 0 -2.1376 -2.9639 2.8631 H 0 0 0 0 0 0 0 0 0 -4.5091 0.1022 1.0803 H 0 0 0 0 0 0 0 0 0 1.2351 -2.9894 -3.3287 H 0 0 0 0 0 0 0 0 0 -1.2758 0.2708 -4.4497 H 0 0 0 0 0 0 0 0 0 -0.0219 -1.7607 -5.0531 H 0 0 0 0 0 0 0 0 0 1 19 1 0 2 0 0 2 4 1 0 2 0 0 2 7 1 0 2 0 0 3 8 1 0 2 0 0 3 13 1 0 2 0 0 3 14 1 0 2 0 0 4 5 1 0 2 0 0 4 6 1 0 2 0 0 4 21 1 0 2 0 0 5 9 2 0 2 0 0 5 10 1 0 2 0 0 6 11 2 0 2 0 0 6 12 1 0 2 0 0 7 8 1 0 2 0 0 7 22 1 0 2 0 0 7 23 1 0 2 0 0 8 24 1 0 2 0 0 8 25 1 0 2 0 0 9 15 1 0 2 0 0 9 26 1 0 2 0 0 10 16 2 0 2 0 0 10 27 1 0 2 0 0 11 17 1 0 2 0 0 11 28 1 0 2 0 0 12 18 2 0 2 0 0 12 29 1 0 2 0 0 13 30 1 0 2 0 0 13 31 1 0 2 0 0 13 32 1 0 2 0 0 14 33 1 0 2 0 0 14 34 1 0 2 0 0 14 35 1 0 2 0 0 15 19 2 0 2 0 0 15 36 1 0 2 0 0 16 19 1 0 2 0 0 16 37 1 0 2 0 0 17 20 2 0 2 0 0 17 38 1 0 2 0 0 18 20 1 0 2 0 0 18 39 1 0 2 0 0 20 40 1 0 2 0 0 M END > BROMODIPHENHYDRAMINE > DISCONTINUED > 1099 $$$$ -ISIS- 02210509232D 50 52 0 0 0 0 0 0 0 0 0 -0.0036 1.4213 -0.0997 O 0 0 0 0 0 0 0 0 0 0.5377 -0.3314 3.7436 N 0 0 0 0 0 0 0 0 0 -1.4380 -0.5210 0.0036 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -2.1222 -0.2439 -1.3580 C 0 0 0 0 0 0 0 0 0 -1.4661 -2.0671 0.0919 C 0 0 0 0 0 0 0 0 0 -3.2469 -1.2968 -1.4375 C 0 0 0 0 0 0 0 0 0 -2.8297 -2.4560 -0.5156 C 0 0 0 0 0 0 0 0 0 0.6947 -0.4199 1.3014 C 0 0 0 0 0 0 0 0 0 -0.1273 0.0679 2.4961 C 0 0 0 0 0 0 0 0 0 0.7443 -0.5885 -1.1721 C 0 0 0 0 0 0 0 0 0 -0.1563 0.3644 4.8326 C 0 0 0 0 0 0 0 0 0 0.2881 -1.7668 3.9137 C 0 0 0 0 0 0 0 0 0 0.4791 -0.0091 6.1733 C 0 0 0 0 0 0 0 0 0 0.9480 -2.2576 5.2038 C 0 0 0 0 0 0 0 0 0 0.3344 -1.5177 6.3965 C 0 0 0 0 0 0 0 0 0 1.3436 -1.8293 -1.0628 C 0 0 0 0 0 0 0 0 0 0.8209 0.1138 -2.3604 C 0 0 0 0 0 0 0 0 0 2.0245 -2.3654 -2.1398 C 0 0 0 0 0 0 0 0 0 1.5017 -0.4223 -3.4374 C 0 0 0 0 0 0 0 0 0 2.1055 -1.6608 -3.3263 C 0 0 0 0 0 0 0 0 0 -2.0062 -0.0743 0.8195 H 0 0 0 0 0 0 0 0 0 -2.5399 0.7627 -1.3772 H 0 0 0 0 0 0 0 0 0 -1.4140 -0.3797 -2.1754 H 0 0 0 0 0 0 0 0 0 -0.6519 -2.4974 -0.4913 H 0 0 0 0 0 0 0 0 0 -1.4050 -2.3911 1.1309 H 0 0 0 0 0 0 0 0 0 -4.1869 -0.8657 -1.0932 H 0 0 0 0 0 0 0 0 0 -3.3524 -1.6538 -2.4619 H 0 0 0 0 0 0 0 0 0 -2.7327 -3.3756 -1.0926 H 0 0 0 0 0 0 0 0 0 -3.5673 -2.5875 0.2761 H 0 0 0 0 0 0 0 0 0 0.7782 -1.5061 1.3370 H 0 0 0 0 0 0 0 0 0 1.6901 0.0226 1.3402 H 0 0 0 0 0 0 0 0 0 -1.1226 -0.3746 2.4573 H 0 0 0 0 0 0 0 0 0 -0.2108 1.1541 2.4604 H 0 0 0 0 0 0 0 0 0 -0.0787 1.4411 4.6822 H 0 0 0 0 0 0 0 0 0 -1.2070 0.0746 4.8362 H 0 0 0 0 0 0 0 0 0 -0.7861 -1.9441 3.9658 H 0 0 0 0 0 0 0 0 0 0.7035 -2.3099 3.0648 H 0 0 0 0 0 0 0 0 0 0.9207 1.7054 -0.0973 H 0 0 0 0 0 0 0 0 0 1.5359 0.2577 6.1624 H 0 0 0 0 0 0 0 0 0 -0.0246 0.5279 6.9771 H 0 0 0 0 0 0 0 0 0 0.7797 -3.3289 5.3141 H 0 0 0 0 0 0 0 0 0 2.0189 -2.0587 5.1636 H 0 0 0 0 0 0 0 0 0 0.8556 -1.8030 7.3103 H 0 0 0 0 0 0 0 0 0 -0.7215 -1.7744 6.4813 H 0 0 0 0 0 0 0 0 0 1.2803 -2.3798 -0.1357 H 0 0 0 0 0 0 0 0 0 0.3486 1.0811 -2.4473 H 0 0 0 0 0 0 0 0 0 2.4933 -3.3346 -2.0541 H 0 0 0 0 0 0 0 0 0 1.5612 0.1262 -4.3658 H 0 0 0 0 0 0 0 0 0 2.6378 -2.0795 -4.1677 H 0 0 0 0 0 0 0 0 0 1 4 1 0 2 0 0 1 39 1 0 2 0 0 2 10 1 0 2 0 0 2 12 1 0 2 0 0 2 13 1 0 2 0 0 4 3 1 0 2 0 0 3 5 1 0 2 0 0 3 6 1 0 2 0 0 3 22 1 0 2 0 0 4 9 1 0 2 0 0 4 11 1 0 2 0 0 5 7 1 0 2 0 0 5 23 1 0 2 0 0 5 24 1 0 2 0 0 6 8 1 0 2 0 0 6 25 1 0 2 0 0 6 26 1 0 2 0 0 7 8 1 0 2 0 0 7 27 1 0 2 0 0 7 28 1 0 2 0 0 8 29 1 0 2 0 0 8 30 1 0 2 0 0 9 10 1 0 2 0 0 9 31 1 0 2 0 0 9 32 1 0 2 0 0 10 33 1 0 2 0 0 10 34 1 0 2 0 0 11 17 2 0 2 0 0 11 18 1 0 2 0 0 12 14 1 0 2 0 0 12 35 1 0 2 0 0 12 36 1 0 2 0 0 13 15 1 0 2 0 0 13 37 1 0 2 0 0 13 38 1 0 2 0 0 14 16 1 0 2 0 0 14 40 1 0 2 0 0 14 41 1 0 2 0 0 15 16 1 0 2 0 0 15 42 1 0 2 0 0 15 43 1 0 2 0 0 16 44 1 0 2 0 0 16 45 1 0 2 0 0 17 19 1 0 2 0 0 17 46 1 0 2 0 0 18 20 2 0 2 0 0 18 47 1 0 2 0 0 19 21 2 0 2 0 0 19 48 1 0 2 0 0 20 21 1 0 2 0 0 20 49 1 0 2 0 0 21 50 1 0 2 0 0 M END > CYCRIMINE > DISCONTINUED > 1100 $$$$ -ISIS- 02210509232D 46 48 0 0 0 0 0 0 0 0999 -0.7716 0.4392 -0.3347 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5623 -1.0212 0.8338 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0402 -0.8971 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4607 0.7836 -0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 1.4728 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0359 -1.6998 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6329 0.1730 -0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5841 2.0444 1.3220 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6097 0.9511 2.3029 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5190 1.7288 -1.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3023 -1.4263 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 -3.0249 0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8486 0.5077 -1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2422 1.5378 3.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0090 0.5189 2.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7099 3.0333 1.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7981 0.4279 4.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0621 -0.8791 3.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7372 2.0593 -2.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 -2.7496 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5620 -3.5467 0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8976 1.4505 -2.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6716 2.2708 -0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7747 1.0368 -0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6243 2.5582 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3857 2.2069 -2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0846 -0.8065 -0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 -3.6499 1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 0.0336 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4247 2.2451 3.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1033 2.0566 4.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5547 1.2180 3.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4637 0.4950 1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6731 2.5444 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6253 3.3686 2.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6332 3.8914 0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6133 -0.2829 4.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0671 -0.0865 4.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5318 0.8625 5.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0248 -1.3390 2.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2619 -1.4914 2.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9374 -0.8028 4.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 2.7959 -3.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5442 -3.1607 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7678 -4.5795 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8452 1.7108 -2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 7 1 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 3 11 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 25 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 19 2 0 0 0 0 10 26 1 0 0 0 0 11 20 2 0 0 0 0 11 27 1 0 0 0 0 12 21 2 0 0 0 0 12 28 1 0 0 0 0 13 22 2 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > ETHOPROPAZINE > DISCONTINUED > 1101 $$$$ -ISIS- 02210509232D 39 41 0 0 0 0 0 0 0 0 0 0.5242 0.6200 -2.3683 O 0 0 0 0 0 0 0 0 0 -0.0818 -1.6110 -2.4398 O 0 0 0 0 0 0 0 0 0 2.3358 0.0241 1.1466 O 0 0 0 0 0 0 0 0 0 -1.4347 -1.5460 0.2470 O 0 0 0 0 0 0 0 0 0 1.1129 -2.2273 -0.0210 C 0 0 0 0 0 0 0 0 0 1.1360 -0.8401 -0.6093 C 0 0 0 0 0 0 0 0 0 0.5267 -2.1727 1.3912 C 0 0 0 0 0 0 0 0 0 2.5171 -2.7711 0.0386 C 0 0 0 0 0 0 0 0 0 1.7844 0.2101 0.0741 C 0 0 0 0 0 0 0 0 0 0.5328 -0.5929 -1.8013 C 0 0 0 0 0 0 0 0 0 1.7687 1.5439 -0.5606 C 0 0 0 0 0 0 0 0 0 -0.9230 -1.7679 1.3181 C 0 0 0 0 0 0 0 0 0 3.0061 -3.5378 -1.0025 C 0 0 0 0 0 0 0 0 0 3.3180 -2.4986 1.1318 C 0 0 0 0 0 0 0 0 0 1.1162 1.6886 -1.7945 C 0 0 0 0 0 0 0 0 0 2.3833 2.6402 0.0403 C 0 0 0 0 0 0 0 0 0 4.2941 -4.0367 -0.9479 C 0 0 0 0 0 0 0 0 0 4.6060 -2.9974 1.1865 C 0 0 0 0 0 0 0 0 0 -1.7343 -1.6400 2.5816 C 0 0 0 0 0 0 0 0 0 1.0899 2.9340 -2.4089 C 0 0 0 0 0 0 0 0 0 5.0933 -3.7685 0.1477 C 0 0 0 0 0 0 0 0 0 2.3466 3.8678 -0.5855 C 0 0 0 0 0 0 0 0 0 1.7018 4.0122 -1.8046 C 0 0 0 0 0 0 0 0 0 0.4981 -2.8763 -0.6447 H 0 0 0 0 0 0 0 0 0 0.6066 -3.1553 1.8560 H 0 0 0 0 0 0 0 0 0 1.0779 -1.4438 1.9854 H 0 0 0 0 0 0 0 0 0 2.3817 -3.7473 -1.8585 H 0 0 0 0 0 0 0 0 0 2.9375 -1.8956 1.9430 H 0 0 0 0 0 0 0 0 0 2.8852 2.5290 0.9901 H 0 0 0 0 0 0 0 0 0 4.6760 -4.6362 -1.7609 H 0 0 0 0 0 0 0 0 0 5.2319 -2.7842 2.0404 H 0 0 0 0 0 0 0 0 0 -2.7521 -1.3408 2.3312 H 0 0 0 0 0 0 0 0 0 -1.7545 -2.5991 3.0991 H 0 0 0 0 0 0 0 0 0 -1.2831 -0.8876 3.2285 H 0 0 0 0 0 0 0 0 0 0.5911 3.0579 -3.3588 H 0 0 0 0 0 0 0 0 0 6.0995 -4.1585 0.1906 H 0 0 0 0 0 0 0 0 0 2.8212 4.7211 -0.1239 H 0 0 0 0 0 0 0 0 0 1.6788 4.9787 -2.2859 H 0 0 0 0 0 0 0 0 0 -0.4466 -1.2479 -3.2585 H 0 0 0 0 0 0 0 0 0 1 10 1 0 2 0 0 1 15 1 0 2 0 0 2 10 1 0 2 0 0 2 39 1 0 2 0 0 3 9 2 0 2 0 0 4 12 2 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 8 1 0 2 0 0 5 24 1 0 2 0 0 6 9 1 0 2 0 0 6 10 2 0 2 0 0 7 12 1 0 2 0 0 7 25 1 0 2 0 0 7 26 1 0 2 0 0 8 13 2 0 2 0 0 8 14 1 0 2 0 0 9 11 1 0 2 0 0 11 15 1 0 2 0 0 11 16 2 0 2 0 0 12 19 1 0 2 0 0 13 17 1 0 2 0 0 13 27 1 0 2 0 0 14 18 2 0 2 0 0 14 28 1 0 2 0 0 15 20 2 0 2 0 0 16 22 1 0 2 0 0 16 29 1 0 2 0 0 17 21 2 0 2 0 0 17 30 1 0 2 0 0 18 21 1 0 2 0 0 18 31 1 0 2 0 0 19 32 1 0 2 0 0 19 33 1 0 2 0 0 19 34 1 0 2 0 0 20 23 1 0 2 0 0 20 35 1 0 2 0 0 21 36 1 0 2 0 0 22 23 2 0 2 0 0 22 37 1 0 2 0 0 23 38 1 0 2 0 0 M END > WARFARIN > 1102 $$$$ -ISIS- 02210509232D 31 32 0 0 0 0 0 0 0 0 0 -1.1758 -1.0014 -0.1521 O 0 0 0 0 0 0 0 0 0 0.6105 2.9644 0.5798 O 0 0 0 0 0 0 0 0 0 -0.2849 0.9844 0.2040 N 0 0 0 0 0 0 0 0 0 1.1728 -1.0101 -0.0449 C 0 0 0 0 0 0 0 0 0 2.1541 -0.2313 0.8376 C 0 0 0 0 0 0 0 0 0 1.6868 -1.0309 -1.4858 C 0 0 0 0 0 0 0 0 0 1.0479 -2.4224 0.4657 C 0 0 0 0 0 0 0 0 0 2.1806 1.2273 0.3685 C 0 0 0 0 0 0 0 0 0 -0.1734 -0.3367 -0.0005 C 0 0 0 0 0 0 0 0 0 0.7796 1.7790 0.3904 C 0 0 0 0 0 0 0 0 0 3.0621 -1.7000 -1.5271 C 0 0 0 0 0 0 0 0 0 0.3022 -3.3488 -0.2391 C 0 0 0 0 0 0 0 0 0 1.6837 -2.7931 1.6358 C 0 0 0 0 0 0 0 0 0 0.1876 -4.6443 0.2293 C 0 0 0 0 0 0 0 0 0 1.5692 -4.0886 2.1042 C 0 0 0 0 0 0 0 0 0 0.8191 -5.0136 1.4022 C 0 0 0 0 0 0 0 0 0 1.8268 -0.2758 1.8764 H 0 0 0 0 0 0 0 0 0 3.1507 -0.6633 0.7463 H 0 0 0 0 0 0 0 0 0 0.9915 -1.5905 -2.1116 H 0 0 0 0 0 0 0 0 0 1.7684 -0.0094 -1.8573 H 0 0 0 0 0 0 0 0 0 2.8132 1.8130 1.0354 H 0 0 0 0 0 0 0 0 0 2.5756 1.2764 -0.6463 H 0 0 0 0 0 0 0 0 0 -1.1700 1.3813 0.2135 H 0 0 0 0 0 0 0 0 0 3.7818 -1.0849 -0.9870 H 0 0 0 0 0 0 0 0 0 3.0019 -2.6832 -1.0604 H 0 0 0 0 0 0 0 0 0 3.3823 -1.8087 -2.5633 H 0 0 0 0 0 0 0 0 0 -0.1912 -3.0603 -1.1554 H 0 0 0 0 0 0 0 0 0 2.2702 -2.0706 2.1839 H 0 0 0 0 0 0 0 0 0 -0.3956 -5.3678 -0.3209 H 0 0 0 0 0 0 0 0 0 2.0662 -4.3783 3.0183 H 0 0 0 0 0 0 0 0 0 0.7293 -6.0256 1.7684 H 0 0 0 0 0 0 0 0 0 1 9 2 0 2 0 0 2 10 2 0 2 0 0 3 9 1 0 2 0 0 3 10 1 0 2 0 0 3 23 1 0 2 0 0 4 5 1 0 2 0 0 4 6 1 0 2 0 0 4 7 1 0 2 0 0 4 9 1 0 2 0 0 5 8 1 0 2 0 0 5 17 1 0 2 0 0 5 18 1 0 2 0 0 6 11 1 0 2 0 0 6 19 1 0 2 0 0 6 20 1 0 2 0 0 7 12 2 0 2 0 0 7 13 1 0 2 0 0 8 10 1 0 2 0 0 8 21 1 0 2 0 0 8 22 1 0 2 0 0 11 24 1 0 2 0 0 11 25 1 0 2 0 0 11 26 1 0 2 0 0 12 14 1 0 2 0 0 12 27 1 0 2 0 0 13 15 2 0 2 0 0 13 28 1 0 2 0 0 14 16 2 0 2 0 0 14 29 1 0 2 0 0 15 16 1 0 2 0 0 15 30 1 0 2 0 0 16 31 1 0 2 0 0 M END > GLUTETHIMIDE > DISCONTINUED > 1103 $$$$ -ISIS- 02210509232D 50 52 0 0 0 0 0 0 0 0999 -0.0187 1.5258 0.0104 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 -1.9652 -1.1983 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3951 2.0474 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.4964 -1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7348 2.0192 1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7098 1.9991 -1.1473 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4370 -2.3752 -2.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5713 -2.4111 -1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0321 2.2931 -1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0530 2.2855 1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7556 3.5490 1.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1702 1.4896 1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4870 -3.7906 -1.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6164 -3.5729 -3.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3499 2.7640 1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3290 2.7715 -1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8863 1.9830 2.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4717 4.0424 2.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 3.0039 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9071 3.5129 2.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4501 -0.3665 0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0175 -0.3808 -0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3769 -0.1340 -2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8445 -0.1197 -1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2076 1.6581 2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6079 1.6435 -1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3789 -1.5526 -3.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4758 -2.6716 -2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 -2.5152 -0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1747 -1.7181 -1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 2.1109 -2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5537 2.0981 2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 3.9263 1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2827 3.9101 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6974 1.8507 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1554 0.3997 1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1938 -4.5655 -1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4354 -4.0402 -2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1709 -3.3397 -3.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 -4.4585 -3.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8636 2.9508 2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8268 2.9631 -2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9089 1.6057 2.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3591 1.6219 3.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9445 3.6814 3.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4865 5.1323 2.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0022 3.3777 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4343 3.8739 1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 3.8644 3.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 5 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 15 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 17 1 0 0 0 0 10 32 1 0 0 0 0 11 16 2 0 0 0 0 11 33 1 0 0 0 0 12 19 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 18 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 20 1 0 0 0 0 16 42 1 0 0 0 0 17 20 2 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 M END > PROCYCLIDINE > DISCONTINUED > 1104 $$$$ -ISIS- 02210509232D 18 17 0 0 0 0 0 0 0 0 0 1.9986 -0.1863 -3.5295 Cl 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 -2.1352 -0.1312 -1.2857 C 0 0 0 0 0 0 0 0 0 0.7074 -0.4901 -1.2379 C 0 0 0 0 0 0 0 0 0 0.7140 -0.4917 1.1946 C 0 0 0 0 0 0 0 0 0 1.1860 0.3736 -2.1012 C 0 0 0 0 0 0 0 0 0 1.2818 -0.8806 2.1457 C 0 0 0 0 0 0 0 0 0 -1.4190 -1.6203 0.0965 H 0 0 0 0 0 0 0 0 0 -1.9701 -0.1109 0.8621 H 0 0 0 0 0 0 0 0 0 -1.5984 -0.5539 -2.1349 H 0 0 0 0 0 0 0 0 0 -3.1578 -0.5085 -1.2779 H 0 0 0 0 0 0 0 0 0 -2.1495 0.9555 -1.3693 H 0 0 0 0 0 0 0 0 0 0.8189 -1.5495 -1.4155 H 0 0 0 0 0 0 0 0 0 0.9045 1.7168 0.0026 H 0 0 0 0 0 0 0 0 0 1.0746 1.4330 -1.9235 H 0 0 0 0 0 0 0 0 0 1.7897 -1.2284 2.9963 H 0 0 0 0 0 0 0 0 0 1 8 1 0 2 0 0 3 2 1 0 2 0 0 2 16 1 0 2 0 0 3 4 1 0 2 0 0 3 6 1 0 2 0 0 3 7 1 0 2 0 0 4 5 1 0 2 0 0 4 10 1 0 2 0 0 4 11 1 0 2 0 0 5 12 1 0 2 0 0 5 13 1 0 2 0 0 5 14 1 0 2 0 0 6 8 2 0 2 0 0 6 15 1 0 2 0 0 7 9 3 0 2 0 0 8 17 1 0 2 0 0 9 18 1 0 2 0 0 M END > ETHCHLORVYNOL > DISCONTINUED > 1105 $$$$ -ISIS- 02210509232D 23 23 0 0 0 0 0 0 0 0 0 -0.0178 1.4648 0.0101 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 -2.1001 -0.1511 1.3091 C 0 0 0 0 0 0 0 0 0 0.7182 -0.4975 -1.2568 C 0 0 0 0 0 0 0 0 0 -2.7862 1.0450 1.4067 C 0 0 0 0 0 0 0 0 0 -2.0304 -0.9989 2.3987 C 0 0 0 0 0 0 0 0 0 -3.3978 1.3959 2.5957 C 0 0 0 0 0 0 0 0 0 -2.6420 -0.6480 3.5877 C 0 0 0 0 0 0 0 0 0 -3.3236 0.5505 3.6869 C 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 -1.9862 -0.1019 -0.8214 H 0 0 0 0 0 0 0 0 0 -1.4207 -1.6194 -0.0826 H 0 0 0 0 0 0 0 0 0 1.7408 -0.1202 -1.2645 H 0 0 0 0 0 0 0 0 0 0.7330 -1.5874 -1.2628 H 0 0 0 0 0 0 0 0 0 0.1910 -0.1364 -2.1398 H 0 0 0 0 0 0 0 0 0 -2.8442 1.7054 0.5542 H 0 0 0 0 0 0 0 0 0 -1.4984 -1.9355 2.3210 H 0 0 0 0 0 0 0 0 0 0.9445 1.7678 0.0025 H 0 0 0 0 0 0 0 0 0 -0.4199 1.7541 -0.8690 H 0 0 0 0 0 0 0 0 0 -3.9333 2.3307 2.6722 H 0 0 0 0 0 0 0 0 0 -2.5878 -1.3105 4.4389 H 0 0 0 0 0 0 0 0 0 -3.8012 0.8249 4.6160 H 0 0 0 0 0 0 0 0 0 2 1 1 0 2 0 0 1 19 1 0 2 0 0 1 20 1 0 2 0 0 2 3 1 0 2 0 0 2 5 1 0 2 0 0 2 11 1 0 2 0 0 3 4 1 0 2 0 0 3 12 1 0 2 0 0 3 13 1 0 2 0 0 4 6 2 0 2 0 0 4 7 1 0 2 0 0 5 14 1 0 2 0 0 5 15 1 0 2 0 0 5 16 1 0 2 0 0 6 8 1 0 2 0 0 6 17 1 0 2 0 0 7 9 2 0 2 0 0 7 18 1 0 2 0 0 8 10 2 0 2 0 0 8 21 1 0 2 0 0 9 10 1 0 2 0 0 9 22 1 0 2 0 0 10 23 1 0 2 0 0 M END > AMPHETAMINE > 1106 $$$$ -ISIS- 02210509232D 33 34 0 0 0 0 0 0 0 0999 0.0787 1.7082 -0.0150 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0549 0.1664 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5914 2.0729 -0.1165 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5553 -0.2553 0.0473 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1343 0.8379 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.2268 1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1623 1.7686 1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6361 2.1479 -1.2207 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5397 2.3404 1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5800 -0.2654 1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7061 -0.4396 -1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8179 3.0547 -0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5636 3.6150 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7506 -1.2921 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 0.7745 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2236 0.8187 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4937 -0.0864 2.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1479 -0.1599 1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1835 2.1399 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5293 2.2134 2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1015 1.8192 -2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 1.9246 2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3841 3.4190 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6085 2.1280 1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6387 -0.0059 1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4705 -1.3431 1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0832 0.2452 2.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2160 -0.1569 -2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7137 -1.5258 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7308 -0.0680 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0830 3.9910 -2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0345 4.0157 -0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4803 3.9267 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 M END > MECAMYLAMINE > DISCONTINUED > 1107 $$$$ -ISIS- 02210509232D 52 55 0 0 0 0 0 0 0 0999 0.4520 1.4119 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5902 3.6733 -2.5577 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 1.6851 -0.3969 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1915 3.0493 -0.6402 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2309 3.3139 -2.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3632 2.3004 -0.3262 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5996 3.2517 -0.0651 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0816 -0.3008 1.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4200 -0.1706 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0246 4.9000 -1.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5221 2.5808 -2.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0449 4.6880 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5561 2.3050 -0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 -0.9074 -0.7118 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5898 3.9129 -4.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7053 -1.0215 -1.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 -1.5284 1.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4399 0.5231 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3045 0.6566 2.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7444 0.3703 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2316 0.3844 3.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 -1.8006 3.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0098 -1.1743 -1.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 -0.8454 4.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0289 -0.4759 -1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4978 3.7432 -0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5519 4.1316 -2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 2.4163 -2.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5967 3.0774 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0253 5.1648 -2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3356 5.7090 -2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1994 1.6818 -2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5202 2.8574 -2.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3617 5.3912 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0554 4.8450 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5677 2.4572 -0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2441 1.2781 -0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7685 -0.6838 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9027 4.7262 -4.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5951 4.1821 -4.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2712 3.0082 -4.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9090 -1.5667 -2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8513 -2.2749 1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2177 1.1843 0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6627 1.6174 2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5414 0.9118 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5325 1.1326 4.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9811 -2.7598 3.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2326 -1.8388 -2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2839 -1.0581 5.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0482 -0.5955 -1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 7 2 0 0 0 0 2 6 1 0 0 0 0 2 16 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 30 1 0 0 0 0 9 18 2 0 0 0 0 9 20 1 0 0 0 0 10 17 2 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 24 1 0 0 0 0 17 43 1 0 0 0 0 18 23 1 0 0 0 0 18 44 1 0 0 0 0 19 21 2 0 0 0 0 19 45 1 0 0 0 0 20 22 2 0 0 0 0 20 46 1 0 0 0 0 21 26 1 0 0 0 0 21 47 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 M CHG 1 2 1 M END > CLIDINIUM > DISCONTINUED > 1108 $$$$ -ISIS- 02210509232D 53 55 0 0 0 0 0 0 0 0 0 -10.2988 -1.7924 -3.8741 Cl 0 0 0 0 0 0 0 0 0 0.2505 1.3903 -0.4075 O 0 0 0 0 0 0 0 0 0 1.1748 3.8080 0.8415 O 0 0 0 0 0 0 0 0 0 -4.4242 0.9559 -2.4338 N 0 0 0 0 0 0 0 0 0 -1.9046 -0.1746 -1.5445 N 0 0 0 0 0 0 0 0 0 -4.0784 -0.4560 -2.6395 C 0 0 0 0 0 0 0 0 0 -3.1663 1.7121 -2.4676 C 0 0 0 0 0 0 0 0 0 -3.1625 -0.9308 -1.5108 C 0 0 0 0 0 0 0 0 0 -2.2505 1.2373 -1.3389 C 0 0 0 0 0 0 0 0 0 -5.2007 1.3757 -3.6080 C 0 0 0 0 0 0 0 0 0 -1.1281 -0.5943 -0.3703 C 0 0 0 0 0 0 0 0 0 -6.4795 0.5811 -3.6748 C 0 0 0 0 0 0 0 0 0 -5.5261 2.8429 -3.4967 C 0 0 0 0 0 0 0 0 0 0.2929 -0.0366 -0.4727 C 0 0 0 0 0 0 0 0 0 -6.9011 0.0505 -4.8797 C 0 0 0 0 0 0 0 0 0 -7.2276 0.3784 -2.5301 C 0 0 0 0 0 0 0 0 0 -5.4502 3.6543 -4.6133 C 0 0 0 0 0 0 0 0 0 -5.9060 3.3762 -2.2793 C 0 0 0 0 0 0 0 0 0 -8.0739 -0.6783 -4.9415 C 0 0 0 0 0 0 0 0 0 -8.4000 -0.3509 -2.5905 C 0 0 0 0 0 0 0 0 0 -5.7487 5.0002 -4.5112 C 0 0 0 0 0 0 0 0 0 -6.2045 4.7220 -2.1772 C 0 0 0 0 0 0 0 0 0 -8.8257 -0.8771 -3.7972 C 0 0 0 0 0 0 0 0 0 -6.1235 5.5345 -3.2926 C 0 0 0 0 0 0 0 0 0 1.6002 1.8487 -0.5078 C 0 0 0 0 0 0 0 0 0 1.6258 3.3771 -0.4442 C 0 0 0 0 0 0 0 0 0 -4.9887 -1.0555 -2.6445 H 0 0 0 0 0 0 0 0 0 -3.5653 -0.5684 -3.5946 H 0 0 0 0 0 0 0 0 0 -2.6729 1.5529 -3.4264 H 0 0 0 0 0 0 0 0 0 -3.3778 2.7738 -2.3409 H 0 0 0 0 0 0 0 0 0 -2.9510 -1.9925 -1.6375 H 0 0 0 0 0 0 0 0 0 -3.6559 -0.7715 -0.5520 H 0 0 0 0 0 0 0 0 0 -2.7635 1.3498 -0.3838 H 0 0 0 0 0 0 0 0 0 -1.3401 1.8368 -1.3338 H 0 0 0 0 0 0 0 0 0 -4.6166 1.2006 -4.5115 H 0 0 0 0 0 0 0 0 0 -1.6032 -0.2146 0.5342 H 0 0 0 0 0 0 0 0 0 -1.0892 -1.6829 -0.3307 H 0 0 0 0 0 0 0 0 0 0.7366 -0.3440 -1.4197 H 0 0 0 0 0 0 0 0 0 0.8941 -0.4203 0.3516 H 0 0 0 0 0 0 0 0 0 -6.3142 0.2057 -5.7729 H 0 0 0 0 0 0 0 0 0 -6.8955 0.7898 -1.5883 H 0 0 0 0 0 0 0 0 0 -5.1574 3.2369 -5.5653 H 0 0 0 0 0 0 0 0 0 -5.9699 2.7413 -1.4080 H 0 0 0 0 0 0 0 0 0 -8.4035 -1.0922 -5.8830 H 0 0 0 0 0 0 0 0 0 -8.9843 -0.5092 -1.6961 H 0 0 0 0 0 0 0 0 0 -5.6887 5.6343 -5.3834 H 0 0 0 0 0 0 0 0 0 -6.5017 5.1386 -1.2261 H 0 0 0 0 0 0 0 0 0 -6.3563 6.5861 -3.2128 H 0 0 0 0 0 0 0 0 0 2.1847 1.4409 0.3170 H 0 0 0 0 0 0 0 0 0 2.0271 1.5172 -1.4543 H 0 0 0 0 0 0 0 0 0 0.9703 3.7838 -1.2143 H 0 0 0 0 0 0 0 0 0 2.6436 3.7307 -0.6095 H 0 0 0 0 0 0 0 0 0 1.2063 4.7745 0.8393 H 0 0 0 0 0 0 0 0 0 1 23 1 0 2 0 0 2 14 1 0 2 0 0 2 25 1 0 2 0 0 3 26 1 0 2 0 0 3 53 1 0 2 0 0 4 6 1 0 2 0 0 4 7 1 0 2 0 0 4 10 1 0 2 0 0 5 8 1 0 2 0 0 5 9 1 0 2 0 0 5 11 1 0 2 0 0 6 8 1 0 2 0 0 6 27 1 0 2 0 0 6 28 1 0 2 0 0 7 9 1 0 2 0 0 7 29 1 0 2 0 0 7 30 1 0 2 0 0 8 31 1 0 2 0 0 8 32 1 0 2 0 0 9 33 1 0 2 0 0 9 34 1 0 2 0 0 10 12 1 0 2 0 0 10 13 1 0 2 0 0 10 35 1 0 2 0 0 11 14 1 0 2 0 0 11 36 1 0 2 0 0 11 37 1 0 2 0 0 12 15 2 0 2 0 0 12 16 1 0 2 0 0 13 17 2 0 2 0 0 13 18 1 0 2 0 0 14 38 1 0 2 0 0 14 39 1 0 2 0 0 15 19 1 0 2 0 0 15 40 1 0 2 0 0 16 20 2 0 2 0 0 16 41 1 0 2 0 0 17 21 1 0 2 0 0 17 42 1 0 2 0 0 18 22 2 0 2 0 0 18 43 1 0 2 0 0 19 23 2 0 2 0 0 19 44 1 0 2 0 0 20 23 1 0 2 0 0 20 45 1 0 2 0 0 21 24 2 0 2 0 0 21 46 1 0 2 0 0 22 24 1 0 2 0 0 22 47 1 0 2 0 0 24 48 1 0 2 0 0 25 26 1 0 2 0 0 25 49 1 0 2 0 0 25 50 1 0 2 0 0 26 51 1 0 2 0 0 26 52 1 0 2 0 0 M END > HYDROXYZINE > 1109 $$$$ -ISIS- 02210509232D 38 39 0 0 0 0 0 0 0 0999 0.2257 0.0237 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2828 1.8956 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5574 0.3686 1.7614 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 1.4946 -1.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8482 1.3478 1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1747 0.5395 -2.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1022 2.8239 -1.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1229 1.3947 1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 2.1722 1.3470 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1959 2.2447 -3.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8085 3.1994 -2.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8811 0.9140 -3.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1623 2.7577 -5.0187 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.3023 0.5514 2.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8619 2.6110 1.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0063 1.8162 2.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2449 1.6740 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3656 1.7879 3.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6337 2.8415 2.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8459 1.7759 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0441 2.9490 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9286 -0.4994 -1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8000 3.5692 -0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5598 1.5144 2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3616 0.3413 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0541 4.2385 -2.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1869 0.1678 -3.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8696 -0.2746 3.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2787 3.4087 1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2159 0.7467 2.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9387 2.3708 2.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3388 2.0672 3.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1863 2.2232 0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4402 0.6131 0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7599 1.8162 -0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9779 1.9314 4.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6635 3.8185 3.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 9 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 15 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 16 2 0 0 0 0 7 13 1 0 0 0 0 7 23 1 0 0 0 0 8 12 2 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 13 2 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 15 19 1 0 0 0 0 15 29 1 0 0 0 0 16 20 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > BROMPHENIRAMINE > 1110 $$$$ -ISIS- 02210509232D 27 28 0 0 0 0 0 0 0 0 0 -0.9541 -0.7494 0.0077 O 0 0 0 0 0 0 0 0 0 1.4597 3.0454 0.0045 O 0 0 0 0 0 0 0 0 0 -0.0162 1.3435 0.0094 N 0 0 0 0 0 0 0 0 0 2.1697 0.9006 -0.0138 N 0 0 0 0 0 0 0 0 0 1.4668 -0.3940 -0.0141 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.8177 -1.1880 1.2178 C 0 0 0 0 0 0 0 0 0 1.2205 1.8538 0.0004 C 0 0 0 0 0 0 0 0 0 -1.2392 2.1499 0.0198 C 0 0 0 0 0 0 0 0 0 1.9920 -2.5566 1.1315 C 0 0 0 0 0 0 0 0 0 1.9708 -0.5470 2.4329 C 0 0 0 0 0 0 0 0 0 -1.6580 2.4228 1.4658 C 0 0 0 0 0 0 0 0 0 2.3137 -3.2850 2.2615 C 0 0 0 0 0 0 0 0 0 2.2926 -1.2753 3.5629 C 0 0 0 0 0 0 0 0 0 2.4617 -2.6447 3.4776 C 0 0 0 0 0 0 0 0 0 1.7035 -0.9587 -0.9158 H 0 0 0 0 0 0 0 0 0 3.1298 1.0389 -0.0218 H 0 0 0 0 0 0 0 0 0 -1.0551 3.0957 -0.4898 H 0 0 0 0 0 0 0 0 0 -2.0350 1.6097 -0.4931 H 0 0 0 0 0 0 0 0 0 1.8764 -3.0569 0.1814 H 0 0 0 0 0 0 0 0 0 1.8393 0.5229 2.4994 H 0 0 0 0 0 0 0 0 0 -0.8622 2.9630 1.9787 H 0 0 0 0 0 0 0 0 0 -2.5680 3.0228 1.4735 H 0 0 0 0 0 0 0 0 0 -1.8421 1.4770 1.9754 H 0 0 0 0 0 0 0 0 0 2.4492 -4.3543 2.1942 H 0 0 0 0 0 0 0 0 0 2.4126 -0.7745 4.5122 H 0 0 0 0 0 0 0 0 0 2.7128 -3.2138 4.3605 H 0 0 0 0 0 0 0 0 0 1 6 2 0 2 0 0 2 8 2 0 2 0 0 3 6 1 0 2 0 0 3 8 1 0 2 0 0 3 9 1 0 2 0 0 4 5 1 0 2 0 0 4 8 1 0 2 0 0 4 17 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 16 1 0 2 0 0 7 10 2 0 2 0 0 7 11 1 0 2 0 0 9 12 1 0 2 0 0 9 18 1 0 2 0 0 9 19 1 0 2 0 0 10 13 1 0 2 0 0 10 20 1 0 2 0 0 11 14 2 0 2 0 0 11 21 1 0 2 0 0 12 22 1 0 2 0 0 12 23 1 0 2 0 0 12 24 1 0 2 0 0 13 15 2 0 2 0 0 13 25 1 0 2 0 0 14 15 1 0 2 0 0 14 26 1 0 2 0 0 15 27 1 0 2 0 0 M END > ETHOTOIN > 1111 $$$$ -ISIS- 02210509232D 64 67 0 0 0 0 0 0 0 0 0 -6.2643 -0.1314 -1.3237 Cl 0 0 0 0 0 0 0 0 0 0.0746 1.4036 -0.0588 N 0 0 0 0 0 0 0 0 0 2.3025 -0.1648 0.9380 N 0 0 0 0 0 0 0 0 0 0.1090 -0.0613 -0.1488 C 0 0 0 0 0 0 0 0 0 1.4646 1.8685 -0.1423 C 0 0 0 0 0 0 0 0 0 0.9125 -0.6296 1.0215 C 0 0 0 0 0 0 0 0 0 2.2681 1.3001 1.0279 C 0 0 0 0 0 0 0 0 0 -0.6050 1.8851 -1.2689 C 0 0 0 0 0 0 0 0 0 2.9821 -0.6462 2.1480 C 0 0 0 0 0 0 0 0 0 -2.0245 1.3794 -1.2827 C 0 0 0 0 0 0 0 0 0 -0.6084 3.3921 -1.2772 C 0 0 0 0 0 0 0 0 0 4.4658 -0.4184 2.0152 C 0 0 0 0 0 0 0 0 0 8.6716 0.2273 1.6391 C 0 0 0 0 0 0 0 0 0 7.1879 -0.0005 1.7719 C 0 0 0 0 0 0 0 0 0 5.0249 0.7677 2.4529 C 0 0 0 0 0 0 0 0 0 5.2686 -1.3978 1.4609 C 0 0 0 0 0 0 0 0 0 -2.5607 0.8572 -2.4449 C 0 0 0 0 0 0 0 0 0 -2.7882 1.4327 -0.1315 C 0 0 0 0 0 0 0 0 0 -0.3711 4.0773 -2.4540 C 0 0 0 0 0 0 0 0 0 -0.8545 4.0891 -0.1091 C 0 0 0 0 0 0 0 0 0 6.3859 0.9767 2.3310 C 0 0 0 0 0 0 0 0 0 6.6296 -1.1888 1.3391 C 0 0 0 0 0 0 0 0 0 9.2787 0.4555 3.0248 C 0 0 0 0 0 0 0 0 0 9.3202 -0.9990 0.9938 C 0 0 0 0 0 0 0 0 0 8.9225 1.4568 0.7637 C 0 0 0 0 0 0 0 0 0 -3.8626 0.3932 -2.4582 C 0 0 0 0 0 0 0 0 0 -4.0899 0.9683 -0.1433 C 0 0 0 0 0 0 0 0 0 -0.3742 5.4596 -2.4616 C 0 0 0 0 0 0 0 0 0 -0.8577 5.4714 -0.1167 C 0 0 0 0 0 0 0 0 0 -4.6290 0.4512 -1.3078 C 0 0 0 0 0 0 0 0 0 -0.6151 6.1567 -1.2925 C 0 0 0 0 0 0 0 0 0 -0.9084 -0.4509 -0.1135 H 0 0 0 0 0 0 0 0 0 0.5775 -0.3562 -1.0877 H 0 0 0 0 0 0 0 0 0 1.9039 1.5320 -1.0814 H 0 0 0 0 0 0 0 0 0 1.4860 2.9576 -0.1022 H 0 0 0 0 0 0 0 0 0 0.8911 -1.7187 0.9813 H 0 0 0 0 0 0 0 0 0 0.4732 -0.2931 1.9606 H 0 0 0 0 0 0 0 0 0 1.7996 1.5951 1.9669 H 0 0 0 0 0 0 0 0 0 3.2855 1.6897 0.9927 H 0 0 0 0 0 0 0 0 0 -0.0800 1.5181 -2.1508 H 0 0 0 0 0 0 0 0 0 2.6073 -0.1031 3.0156 H 0 0 0 0 0 0 0 0 0 2.7879 -1.7113 2.2744 H 0 0 0 0 0 0 0 0 0 4.3982 1.5312 2.8897 H 0 0 0 0 0 0 0 0 0 4.8325 -2.3264 1.1234 H 0 0 0 0 0 0 0 0 0 -1.9623 0.8120 -3.3428 H 0 0 0 0 0 0 0 0 0 -2.3674 1.8370 0.7772 H 0 0 0 0 0 0 0 0 0 -0.1828 3.5327 -3.3675 H 0 0 0 0 0 0 0 0 0 -1.0447 3.5537 0.8094 H 0 0 0 0 0 0 0 0 0 6.8220 1.9051 2.6691 H 0 0 0 0 0 0 0 0 0 7.2562 -1.9523 0.9023 H 0 0 0 0 0 0 0 0 0 9.1000 -0.4204 3.6485 H 0 0 0 0 0 0 0 0 0 10.3518 0.6203 2.9287 H 0 0 0 0 0 0 0 0 0 8.8166 1.3292 3.4845 H 0 0 0 0 0 0 0 0 0 8.8877 -1.1616 0.0066 H 0 0 0 0 0 0 0 0 0 10.3934 -0.8342 0.8977 H 0 0 0 0 0 0 0 0 0 9.1415 -1.8750 1.6175 H 0 0 0 0 0 0 0 0 0 8.4604 2.3305 1.2233 H 0 0 0 0 0 0 0 0 0 9.9956 1.6216 0.6676 H 0 0 0 0 0 0 0 0 0 8.4900 1.2942 -0.2236 H 0 0 0 0 0 0 0 0 0 -4.2816 -0.0141 -3.3664 H 0 0 0 0 0 0 0 0 0 -4.6864 1.0100 0.7560 H 0 0 0 0 0 0 0 0 0 -0.1881 5.9950 -3.3809 H 0 0 0 0 0 0 0 0 0 -1.0504 6.0160 0.7958 H 0 0 0 0 0 0 0 0 0 -0.6172 7.2367 -1.2983 H 0 0 0 0 0 0 0 0 0 1 30 1 0 2 0 0 2 4 1 0 2 0 0 2 5 1 0 2 0 0 2 8 1 0 2 0 0 3 6 1 0 2 0 0 3 7 1 0 2 0 0 3 9 1 0 2 0 0 4 6 1 0 2 0 0 4 32 1 0 2 0 0 4 33 1 0 2 0 0 5 7 1 0 2 0 0 5 34 1 0 2 0 0 5 35 1 0 2 0 0 6 36 1 0 2 0 0 6 37 1 0 2 0 0 7 38 1 0 2 0 0 7 39 1 0 2 0 0 8 10 1 0 2 0 0 8 11 1 0 2 0 0 8 40 1 0 2 0 0 9 12 1 0 2 0 0 9 41 1 0 2 0 0 9 42 1 0 2 0 0 10 17 2 0 2 0 0 10 18 1 0 2 0 0 11 19 2 0 2 0 0 11 20 1 0 2 0 0 12 15 2 0 2 0 0 12 16 1 0 2 0 0 13 14 1 0 2 0 0 13 23 1 0 2 0 0 13 24 1 0 2 0 0 13 25 1 0 2 0 0 14 21 2 0 2 0 0 14 22 1 0 2 0 0 15 21 1 0 2 0 0 15 43 1 0 2 0 0 16 22 2 0 2 0 0 16 44 1 0 2 0 0 17 26 1 0 2 0 0 17 45 1 0 2 0 0 18 27 2 0 2 0 0 18 46 1 0 2 0 0 19 28 1 0 2 0 0 19 47 1 0 2 0 0 20 29 2 0 2 0 0 20 48 1 0 2 0 0 21 49 1 0 2 0 0 22 50 1 0 2 0 0 23 51 1 0 2 0 0 23 52 1 0 2 0 0 23 53 1 0 2 0 0 24 54 1 0 2 0 0 24 55 1 0 2 0 0 24 56 1 0 2 0 0 25 57 1 0 2 0 0 25 58 1 0 2 0 0 25 59 1 0 2 0 0 26 30 2 0 2 0 0 26 60 1 0 2 0 0 27 30 1 0 2 0 0 27 61 1 0 2 0 0 28 31 2 0 2 0 0 28 62 1 0 2 0 0 29 31 1 0 2 0 0 29 63 1 0 2 0 0 31 64 1 0 2 0 0 M END > BUCLIZINE > DISCONTINUED > 1112 $$$$ -ISIS- 02210509232D 32 32 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -2.0656 -0.1709 1.2420 O 0 0 0 0 0 0 0 0 0 -2.7774 -2.5498 -0.2299 O 0 0 0 0 0 0 0 0 0 0.5787 4.1144 0.0182 O 0 0 0 0 0 0 0 0 0 -2.0763 -4.6499 -0.3823 O 0 0 0 0 0 0 0 0 0 -4.2718 -4.3269 -0.4586 N 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -1.4157 -2.0577 -0.1212 C 0 0 0 0 0 0 0 0 0 1.2791 1.8355 -0.0003 C 0 0 0 0 0 0 0 0 0 1.5802 3.1945 0.0041 C 0 0 0 0 0 0 0 0 0 2.3028 0.9024 -0.0094 C 0 0 0 0 0 0 0 0 0 2.9023 3.6078 -0.0063 C 0 0 0 0 0 0 0 0 0 3.6205 1.3217 -0.0197 C 0 0 0 0 0 0 0 0 0 3.9195 2.6711 -0.0211 C 0 0 0 0 0 0 0 0 0 -3.0079 -3.8701 -0.3578 C 0 0 0 0 0 0 0 0 0 1.2000 5.4013 0.0193 C 0 0 0 0 0 0 0 0 0 -1.9862 -0.1019 -0.8214 H 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 -0.9406 -2.4942 0.7573 H 0 0 0 0 0 0 0 0 0 -0.8559 -2.3374 -1.0137 H 0 0 0 0 0 0 0 0 0 2.0719 -0.1526 -0.0080 H 0 0 0 0 0 0 0 0 0 -1.5464 -0.5720 1.9524 H 0 0 0 0 0 0 0 0 0 3.1387 4.6616 -0.0033 H 0 0 0 0 0 0 0 0 0 4.4178 0.5932 -0.0264 H 0 0 0 0 0 0 0 0 0 4.9499 2.9947 -0.0293 H 0 0 0 0 0 0 0 0 0 1.8124 5.5099 -0.8758 H 0 0 0 0 0 0 0 0 0 0.4325 6.1752 0.0305 H 0 0 0 0 0 0 0 0 0 1.8288 5.5004 0.9041 H 0 0 0 0 0 0 0 0 0 -5.0155 -3.7044 -0.4391 H 0 0 0 0 0 0 0 0 0 -4.4379 -5.2781 -0.5508 H 0 0 0 0 0 0 0 0 0 1 8 1 0 2 0 0 1 10 1 0 2 0 0 2 7 1 0 2 0 0 2 24 1 0 2 0 0 3 9 1 0 2 0 0 3 16 1 0 2 0 0 4 11 1 0 2 0 0 4 17 1 0 2 0 0 5 16 2 0 2 0 0 6 16 1 0 2 0 0 6 31 1 0 2 0 0 6 32 1 0 2 0 0 7 8 1 0 2 0 0 7 9 1 0 2 0 0 7 18 1 0 2 0 0 8 19 1 0 2 0 0 8 20 1 0 2 0 0 9 21 1 0 2 0 0 9 22 1 0 2 0 0 10 11 1 0 2 0 0 10 12 2 0 2 0 0 11 13 2 0 2 0 0 12 14 1 0 2 0 0 12 23 1 0 2 0 0 13 15 1 0 2 0 0 13 25 1 0 2 0 0 14 15 2 0 2 0 0 14 26 1 0 2 0 0 15 27 1 0 2 0 0 17 28 1 0 2 0 0 17 29 1 0 2 0 0 17 30 1 0 2 0 0 M END > METHOCARBAMOL > 1113 $$$$ -ISIS- 02210509232D 37 39 0 0 0 0 0 0 0 0 0 1.6915 1.2197 1.3006 O 0 0 0 0 0 0 0 0 0 2.6847 -0.8164 1.7668 O 0 0 0 0 0 0 0 0 0 -0.7184 -0.5536 -1.3526 O 0 0 0 0 0 0 0 0 0 1.1129 -2.2273 -0.0210 C 0 0 0 0 0 0 0 0 0 1.4188 -2.9027 1.3173 C 0 0 0 0 0 0 0 0 0 0.9746 -0.7410 0.1864 C 0 0 0 0 0 0 0 0 0 2.2365 -2.4972 -0.9883 C 0 0 0 0 0 0 0 0 0 0.0149 -0.0087 -0.5437 C 0 0 0 0 0 0 0 0 0 1.7731 -0.0980 1.0778 C 0 0 0 0 0 0 0 0 0 0.4197 -2.4216 2.3715 C 0 0 0 0 0 0 0 0 0 -0.0663 1.4443 -0.2900 C 0 0 0 0 0 0 0 0 0 1.9616 -3.0162 -2.2397 C 0 0 0 0 0 0 0 0 0 3.5416 -2.2204 -0.6263 C 0 0 0 0 0 0 0 0 0 0.8070 2.0073 0.6533 C 0 0 0 0 0 0 0 0 0 -0.9835 2.2479 -0.9634 C 0 0 0 0 0 0 0 0 0 2.9922 -3.2638 -3.1269 C 0 0 0 0 0 0 0 0 0 4.5723 -2.4680 -1.5136 C 0 0 0 0 0 0 0 0 0 0.7471 3.3714 0.9075 C 0 0 0 0 0 0 0 0 0 4.2978 -2.9920 -2.7630 C 0 0 0 0 0 0 0 0 0 -1.0277 3.5996 -0.6969 C 0 0 0 0 0 0 0 0 0 -0.1650 4.1571 0.2346 C 0 0 0 0 0 0 0 0 0 0.1822 -2.6259 -0.4248 H 0 0 0 0 0 0 0 0 0 1.3369 -3.9839 1.2058 H 0 0 0 0 0 0 0 0 0 2.4304 -2.6454 1.6313 H 0 0 0 0 0 0 0 0 0 0.6376 -2.9028 3.3250 H 0 0 0 0 0 0 0 0 0 0.5016 -1.3404 2.4831 H 0 0 0 0 0 0 0 0 0 -0.5919 -2.6789 2.0576 H 0 0 0 0 0 0 0 0 0 0.9415 -3.2286 -2.5240 H 0 0 0 0 0 0 0 0 0 3.7559 -1.8104 0.3496 H 0 0 0 0 0 0 0 0 0 -1.6554 1.8148 -1.6896 H 0 0 0 0 0 0 0 0 0 2.7775 -3.6700 -4.1043 H 0 0 0 0 0 0 0 0 0 5.5919 -2.2514 -1.2309 H 0 0 0 0 0 0 0 0 0 1.4137 3.8163 1.6314 H 0 0 0 0 0 0 0 0 0 5.1031 -3.1857 -3.4561 H 0 0 0 0 0 0 0 0 0 -1.7366 4.2272 -1.2165 H 0 0 0 0 0 0 0 0 0 -0.2080 5.2174 0.4354 H 0 0 0 0 0 0 0 0 0 3.1514 -0.1962 2.3436 H 0 0 0 0 0 0 0 0 0 1 9 1 0 2 0 0 1 14 1 0 2 0 0 2 9 1 0 2 0 0 2 37 1 0 2 0 0 3 8 2 0 2 0 0 4 5 1 0 2 0 0 4 6 1 0 2 0 0 4 7 1 0 2 0 0 4 22 1 0 2 0 0 5 10 1 0 2 0 0 5 23 1 0 2 0 0 5 24 1 0 2 0 0 6 8 1 0 2 0 0 6 9 2 0 2 0 0 7 12 2 0 2 0 0 7 13 1 0 2 0 0 8 11 1 0 2 0 0 10 25 1 0 2 0 0 10 26 1 0 2 0 0 10 27 1 0 2 0 0 11 14 1 0 2 0 0 11 15 2 0 2 0 0 12 16 1 0 2 0 0 12 28 1 0 2 0 0 13 17 2 0 2 0 0 13 29 1 0 2 0 0 14 18 2 0 2 0 0 15 20 1 0 2 0 0 15 30 1 0 2 0 0 16 19 2 0 2 0 0 16 31 1 0 2 0 0 17 19 1 0 2 0 0 17 32 1 0 2 0 0 18 21 1 0 2 0 0 18 33 1 0 2 0 0 19 34 1 0 2 0 0 20 21 2 0 2 0 0 20 35 1 0 2 0 0 21 36 1 0 2 0 0 M END > PHENPROCOUMON > DISCONTINUED > 1114 $$$$ -ISIS- 02210509232D 43 45 0 0 0 0 0 0 0 0999 -0.5141 1.3259 -0.4851 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5575 -0.3662 0.8532 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 2.5921 1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 -0.0503 -0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7731 1.8798 -0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8376 1.1928 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2197 -0.9553 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6798 2.1845 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9765 2.2605 1.2381 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1141 3.2539 1.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6862 4.5987 1.0752 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9935 3.1095 -1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7476 -0.5165 -1.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0583 -2.3145 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1112 1.7377 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3884 0.8777 1.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9033 5.4141 0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9069 5.1503 2.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 3.6486 -1.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9051 -1.8759 -1.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0046 -2.7716 -1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3232 2.9649 -0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4729 3.1847 -0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5426 1.7689 -0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9866 2.9579 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3696 3.2596 2.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1714 3.6468 -1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4533 0.1804 -1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7611 -3.0163 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9372 1.2056 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5426 0.1947 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6991 0.9520 2.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2168 0.5015 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4081 5.4439 1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6364 6.4268 0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5685 4.9764 0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5399 6.1411 1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5404 5.2242 3.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0621 4.4950 2.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4385 4.6072 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7350 -2.2381 -2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1304 -3.8310 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3161 3.3893 -0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 9 1 0 0 0 0 4 7 2 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 15 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 12 27 1 0 0 0 0 13 20 2 0 0 0 0 13 28 1 0 0 0 0 14 21 2 0 0 0 0 14 29 1 0 0 0 0 15 22 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > TRIMEPRAZINE > DISCONTINUED > 1115 $$$$ edesign 67 70 0 0 0 0 0 0 0 0999 -0.0077 3.9506 -0.7934 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6441 2.5673 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9421 4.9086 -1.2648 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4680 4.3376 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9311 2.1131 -2.1123 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7129 3.9144 1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3447 5.1056 1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 2.8248 -2.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 0.6915 -2.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1302 4.2820 2.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7743 3.0969 0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0678 5.4676 2.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 2.4143 -1.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5272 0.1319 -3.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4715 3.7032 2.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 5.0618 3.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8372 2.9673 1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8670 2.4891 -0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9693 6.4347 3.6710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5452 3.2559 -2.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7708 -1.3761 -3.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2259 3.8243 3.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9685 2.2358 0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9948 1.7683 -1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7253 2.8455 -1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0091 -1.9358 -4.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6282 4.3563 4.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0417 1.6408 -0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3192 5.3030 5.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3676 3.9146 5.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4522 0.7293 -0.6985 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7521 5.7974 6.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8135 4.4183 6.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 5.3595 7.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7948 5.9885 8.7035 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 3.9255 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 2.6232 -0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0337 1.8629 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6814 4.8991 -0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 5.4273 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3567 2.5704 -3.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9793 3.8995 -2.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 0.5837 -1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 0.1430 -1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0642 2.5771 -0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5436 1.3595 -1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6521 0.3235 -4.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3986 0.6159 -3.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6160 5.3466 4.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0562 2.5827 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8010 3.0931 -3.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3216 4.3107 -1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6459 -1.5678 -2.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8994 -1.8602 -2.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2648 3.5296 3.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7868 2.1336 1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0624 1.2998 -2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4696 3.0083 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9489 1.7907 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5982 3.4450 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -1.7441 -5.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8805 -1.4517 -5.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1826 -3.0101 -4.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2942 5.6455 5.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8305 3.1808 4.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 6.5282 7.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 4.0784 6.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 36 1 0 0 0 0 2 5 1 0 0 0 0 2 37 1 0 0 0 0 2 38 1 0 0 0 0 3 39 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 40 1 0 0 0 0 8 13 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 14 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 21 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 1 0 0 0 0 15 22 2 0 0 0 0 16 49 1 0 0 0 0 17 23 2 0 0 0 0 18 24 1 0 0 0 0 18 50 1 0 0 0 0 20 25 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 26 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 27 1 0 0 0 0 22 55 1 0 0 0 0 23 28 1 0 0 0 0 23 56 1 0 0 0 0 24 28 2 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 64 1 0 0 0 0 30 33 2 0 0 0 0 30 65 1 0 0 0 0 32 34 2 0 0 0 0 32 66 1 0 0 0 0 33 34 1 0 0 0 0 33 67 1 0 0 0 0 34 35 1 0 0 0 0 M END > LUMEFANTRINE > 1116 $$$$ -ISIS- 02210509232D 37 37 0 0 0 0 0 0 0 0 0 -1.0258 -0.6468 0.0088 O 0 0 0 0 0 0 0 0 0 3.6938 -0.2225 -0.0358 O 0 0 0 0 0 0 0 0 0 1.0003 3.2794 0.0102 O 0 0 0 0 0 0 0 0 0 -0.0162 1.3457 0.0094 N 0 0 0 0 0 0 0 0 0 2.3452 1.5580 -0.0124 N 0 0 0 0 0 0 0 0 0 1.3567 -0.6868 -0.0146 C 0 0 0 0 0 0 0 0 0 1.4254 -1.5778 -1.2565 C 0 0 0 0 0 0 0 0 0 1.4513 -1.5870 1.2189 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 2.5678 0.2266 -0.0218 C 0 0 0 0 0 0 0 0 0 1.3335 -0.7095 -2.5129 C 0 0 0 0 0 0 0 0 0 1.1090 2.0694 0.0026 C 0 0 0 0 0 0 0 0 0 1.3866 -0.7410 2.4643 C 0 0 0 0 0 0 0 0 0 2.6996 -2.3149 -1.2616 C 0 0 0 0 0 0 0 0 0 -1.3069 2.0388 0.0193 C 0 0 0 0 0 0 0 0 0 0.4856 -0.9930 3.3813 C 0 0 0 0 0 0 0 0 0 3.7158 -2.9028 -1.2657 C 0 0 0 0 0 0 0 0 0 4.9900 -3.6398 -1.2708 C 0 0 0 0 0 0 0 0 0 5.0588 -4.5308 -2.5127 C 0 0 0 0 0 0 0 0 0 0.5964 -2.2854 -1.2424 H 0 0 0 0 0 0 0 0 0 0.6221 -2.2945 1.2168 H 0 0 0 0 0 0 0 0 0 2.3946 -2.1328 1.1990 H 0 0 0 0 0 0 0 0 0 0.3900 -0.1637 -2.5091 H 0 0 0 0 0 0 0 0 0 2.1625 -0.0020 -2.5270 H 0 0 0 0 0 0 0 0 0 1.3825 -1.3443 -3.3977 H 0 0 0 0 0 0 0 0 0 3.1042 2.1620 -0.0164 H 0 0 0 0 0 0 0 0 0 2.0831 0.0731 2.6009 H 0 0 0 0 0 0 0 0 0 -1.6221 2.2051 1.0493 H 0 0 0 0 0 0 0 0 0 -1.2083 2.9976 -0.4898 H 0 0 0 0 0 0 0 0 0 -2.0504 1.4295 -0.4944 H 0 0 0 0 0 0 0 0 0 0.4393 -0.3866 4.2738 H 0 0 0 0 0 0 0 0 0 -0.2109 -1.8070 3.2447 H 0 0 0 0 0 0 0 0 0 5.8190 -2.9323 -1.2849 H 0 0 0 0 0 0 0 0 0 5.0555 -4.2584 -0.3757 H 0 0 0 0 0 0 0 0 0 6.0023 -5.0766 -2.5165 H 0 0 0 0 0 0 0 0 0 4.2298 -5.2384 -2.4986 H 0 0 0 0 0 0 0 0 0 4.9933 -3.9122 -3.4078 H 0 0 0 0 0 0 0 0 0 1 9 2 0 2 0 0 2 10 2 0 2 0 0 3 12 2 0 2 0 0 4 9 1 0 2 0 0 4 12 1 0 2 0 0 4 15 1 0 2 0 0 5 10 1 0 2 0 0 5 12 1 0 2 0 0 5 26 1 0 2 0 0 6 7 1 0 2 0 0 6 8 1 0 2 0 0 6 9 1 0 2 0 0 6 10 1 0 2 0 0 7 11 1 0 2 0 0 7 14 1 0 2 0 0 7 20 1 0 2 0 0 8 13 1 0 2 0 0 8 21 1 0 2 0 0 8 22 1 0 2 0 0 11 23 1 0 2 0 0 11 24 1 0 2 0 0 11 25 1 0 2 0 0 13 16 2 0 2 0 0 13 27 1 0 2 0 0 14 17 3 0 2 0 0 15 28 1 0 2 0 0 15 29 1 0 2 0 0 15 30 1 0 2 0 0 16 31 1 0 2 0 0 16 32 1 0 2 0 0 17 18 1 0 2 0 0 18 19 1 0 2 0 0 18 33 1 0 2 0 0 18 34 1 0 2 0 0 19 35 1 0 2 0 0 19 36 1 0 2 0 0 19 37 1 0 2 0 0 M END > METHOHEXITAL > 1117 $$$$ -ISIS- 02210509232D 53 55 0 0 0 0 0 0 0 0999 -0.0165 1.3654 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9615 5.8338 0.0429 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1839 4.3433 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0548 2.0692 0.0031 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 3.5080 0.0264 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3476 2.0719 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3080 3.9002 0.0387 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1637 6.5239 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7551 6.3118 1.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8032 6.1462 -0.7336 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 -0.6932 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 1.5045 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2151 -0.7684 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3819 0.0513 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2197 6.7717 -1.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2129 6.9041 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5346 5.6112 2.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5293 7.8251 1.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3157 7.5372 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3225 7.4048 -2.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 8.3031 2.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3282 6.0892 3.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1024 7.6024 3.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3690 7.7904 -1.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9136 1.7932 -0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 1.7835 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6386 6.0735 2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9744 5.8290 -1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2159 -1.7268 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4603 -0.6662 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7831 1.5419 -1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0489 2.0902 0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0384 -0.0812 0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 -1.3943 -0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0527 -1.3983 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1865 0.0210 1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3433 -0.4167 0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4018 6.4709 -2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1712 6.7063 1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6955 4.5331 2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 5.8495 1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 8.0634 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3989 8.3242 1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1357 7.8336 0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3663 7.5983 -3.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1621 9.3811 2.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2064 8.0648 3.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2117 5.8509 4.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5413 5.5900 3.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7811 7.8408 2.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0446 7.9430 4.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2306 8.2851 -2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 9 16 1 0 0 0 0 9 17 2 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 21 2 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 18 23 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 25 2 0 0 0 0 20 45 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 M END > OXYPHENCYCLIMINE > DISCONTINUED > 1118 $$$$ -ISIS- 02210509232D 34 34 0 0 0 0 0 0 0 0 0 0.6904 -0.7907 2.0513 O 0 0 0 0 0 0 0 0 0 0.0638 1.0828 0.2736 N 0 0 0 0 0 0 0 0 0 -0.5070 -0.2581 0.0889 C 0 0 0 0 0 0 0 0 0 1.4257 1.0411 -0.2753 C 0 0 0 0 0 0 0 0 0 -0.7089 1.9922 -0.5830 C 0 0 0 0 0 0 0 0 0 0.1329 -1.2149 1.0616 C 0 0 0 0 0 0 0 0 0 -2.0156 -0.2092 0.3393 C 0 0 0 0 0 0 0 0 0 2.1506 2.3463 0.0594 C 0 0 0 0 0 0 0 0 0 -0.7044 1.4664 -2.0198 C 0 0 0 0 0 0 0 0 0 0.0814 -2.6640 0.8102 C 0 0 0 0 0 0 0 0 0 0.6740 -3.5551 1.7105 C 0 0 0 0 0 0 0 0 0 -0.5656 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0 2 4 1 0 2 0 0 2 5 1 0 2 0 0 3 6 1 0 2 0 0 3 7 1 0 2 0 0 3 16 1 0 2 0 0 4 8 1 0 2 0 0 4 17 1 0 2 0 0 4 18 1 0 2 0 0 5 9 1 0 2 0 0 5 19 1 0 2 0 0 5 20 1 0 2 0 0 6 10 1 0 2 0 0 7 21 1 0 2 0 0 7 22 1 0 2 0 0 7 23 1 0 2 0 0 8 24 1 0 2 0 0 8 25 1 0 2 0 0 8 26 1 0 2 0 0 9 27 1 0 2 0 0 9 28 1 0 2 0 0 9 29 1 0 2 0 0 10 11 2 0 2 0 0 10 12 1 0 2 0 0 11 13 1 0 2 0 0 11 30 1 0 2 0 0 12 14 2 0 2 0 0 12 31 1 0 2 0 0 13 15 2 0 2 0 0 13 32 1 0 2 0 0 14 15 1 0 2 0 0 14 33 1 0 2 0 0 15 34 1 0 2 0 0 M END > DIETHYLPROPION > 1119 $$$$ edesign 51 54 0 0 0 0 0 0 0 0999 0.0265 1.4974 0.2074 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0695 0.1086 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4255 0.1186 1.5139 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 2.2816 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1045 -0.6392 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3273 1.7770 0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 2.1632 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1701 4.1644 0.9534 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9559 -0.5303 -0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8984 2.1647 1.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2849 2.8091 1.5023 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1042 -2.0234 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9504 -1.9112 -0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 -2.7158 -1.6123 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0851 -2.6567 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7036 2.8594 2.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2872 4.9129 1.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4950 4.7869 1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 3.6004 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4419 2.6002 1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2007 1.9662 0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7123 -4.4410 -1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4775 4.0530 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2486 4.4094 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4005 3.9090 0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5971 2.5953 0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1496 3.1903 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9338 1.6304 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7604 0.0503 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9891 1.1393 1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 5 2 0 0 0 0 2 9 1 0 0 0 0 3 6 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 19 1 0 0 0 0 5 12 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 13 2 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 21 1 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 22 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 23 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 24 2 0 0 0 0 19 39 1 0 0 0 0 20 25 2 0 0 0 0 20 40 1 0 0 0 0 21 26 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 26 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > THIORIDAZINE > 1120 $$$$ edesign 52 55 0 0 0 0 0 0 0 0 0 -0.1391 1.4208 -0.0375 O 0 0 0 0 0 0 0 0 0 2.8149 -0.2541 2.5326 N 0 0 0 0 0 0 0 0 0 -1.3834 -0.6508 -0.0505 C 0 0 0 0 0 0 0 0 0 -2.0617 -0.3837 -1.4319 C 0 0 0 0 0 0 0 0 0 -3.4761 0.6094 0.0666 C 0 0 0 0 0 0 0 0 0 -2.3409 0.0214 0.9638 C 0 0 0 0 0 0 0 0 0 -3.5776 -0.5103 -1.0329 C 0 0 0 0 0 0 0 0 0 0.0005 -0.0007 0.0039 C 0 0 0 0 0 0 0 0 0 -1.9641 1.1367 -1.6075 C 0 0 0 0 0 0 0 0 0 -2.7791 1.7089 -0.7441 C 0 0 0 0 0 0 0 0 0 0.7040 -0.4065 1.3006 C 0 0 0 0 0 0 0 0 0 0.8179 -0.4598 -1.1760 C 0 0 0 0 0 0 0 0 0 2.0959 0.2272 1.3455 C 0 0 0 0 0 0 0 0 0 1.7843 0.3704 -1.7123 C 0 0 0 0 0 0 0 0 0 0.6051 -1.7134 -1.7183 C 0 0 0 0 0 0 0 0 0 4.2059 0.1893 2.3914 C 0 0 0 0 0 0 0 0 0 2.2463 0.4528 3.6852 C 0 0 0 0 0 0 0 0 0 5.0213 -0.2711 3.6013 C 0 0 0 0 0 0 0 0 0 2.9537 0.0068 4.9664 C 0 0 0 0 0 0 0 0 0 4.4409 0.3612 4.8701 C 0 0 0 0 0 0 0 0 0 2.5340 -0.0507 -2.7946 C 0 0 0 0 0 0 0 0 0 1.3549 -2.1346 -2.8006 C 0 0 0 0 0 0 0 0 0 2.3177 -1.3023 -3.3403 C 0 0 0 0 0 0 0 0 0 -1.3127 -1.7216 0.1410 H 0 0 0 0 0 0 0 0 0 -1.7220 -1.0006 -2.2638 H 0 0 0 0 0 0 0 0 0 -4.4015 0.8808 0.5747 H 0 0 0 0 0 0 0 0 0 -2.7440 -0.7166 1.6573 H 0 0 0 0 0 0 0 0 0 -1.8288 0.8173 1.5046 H 0 0 0 0 0 0 0 0 0 -4.2480 -0.2361 -1.8475 H 0 0 0 0 0 0 0 0 0 -3.8188 -1.4869 -0.6133 H 0 0 0 0 0 0 0 0 0 -1.3340 1.6512 -2.3178 H 0 0 0 0 0 0 0 0 0 -2.9306 2.7718 -0.6276 H 0 0 0 0 0 0 0 0 0 0.1201 -0.0617 2.1540 H 0 0 0 0 0 0 0 0 0 0.7975 -1.4918 1.3389 H 0 0 0 0 0 0 0 0 0 1.9999 1.3119 1.3938 H 0 0 0 0 0 0 0 0 0 2.6499 -0.0490 0.4483 H 0 0 0 0 0 0 0 0 0 0.7537 1.7905 -0.0013 H 0 0 0 0 0 0 0 0 0 4.6320 -0.2375 1.4835 H 0 0 0 0 0 0 0 0 0 4.2349 1.2771 2.3276 H 0 0 0 0 0 0 0 0 0 2.3785 1.5266 3.5531 H 0 0 0 0 0 0 0 0 0 1.1828 0.2261 3.7607 H 0 0 0 0 0 0 0 0 0 1.9533 1.3482 -1.2860 H 0 0 0 0 0 0 0 0 0 -0.1466 -2.3639 -1.2963 H 0 0 0 0 0 0 0 0 0 4.9732 -1.3571 3.6809 H 0 0 0 0 0 0 0 0 0 6.0589 0.0405 3.4811 H 0 0 0 0 0 0 0 0 0 2.5124 0.5172 5.8225 H 0 0 0 0 0 0 0 0 0 2.8432 -1.0708 5.0872 H 0 0 0 0 0 0 0 0 0 4.9655 -0.0259 5.7436 H 0 0 0 0 0 0 0 0 0 4.5557 1.4441 4.8236 H 0 0 0 0 0 0 0 0 0 3.2886 0.5982 -3.2141 H 0 0 0 0 0 0 0 0 0 1.1889 -3.1141 -3.2241 H 0 0 0 0 0 0 0 0 0 2.9032 -1.6312 -4.1861 H 0 0 0 0 0 0 0 0 0 8 1 1 0 2 0 0 1 37 1 0 2 0 0 2 13 1 0 2 0 0 2 16 1 0 2 0 0 2 17 1 0 2 0 0 3 4 1 0 2 0 0 3 6 1 0 2 0 0 3 8 1 0 2 0 0 3 24 1 0 2 0 0 4 7 1 0 2 0 0 4 9 1 0 2 0 0 4 25 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 10 1 0 2 0 0 5 26 1 0 2 0 0 6 27 1 0 2 0 0 6 28 1 0 2 0 0 7 29 1 0 2 0 0 7 30 1 0 2 0 0 8 11 1 0 2 0 0 8 12 1 0 2 0 0 9 10 2 0 2 0 0 9 31 1 0 2 0 0 10 32 1 0 2 0 0 11 13 1 0 2 0 0 11 33 1 0 2 0 0 11 34 1 0 2 0 0 12 14 2 0 2 0 0 12 15 1 0 2 0 0 13 35 1 0 2 0 0 13 36 1 0 2 0 0 14 21 1 0 2 0 0 14 42 1 0 2 0 0 15 22 2 0 2 0 0 15 43 1 0 2 0 0 16 18 1 0 2 0 0 16 38 1 0 2 0 0 16 39 1 0 2 0 0 17 19 1 0 2 0 0 17 40 1 0 2 0 0 17 41 1 0 2 0 0 18 20 1 0 2 0 0 18 44 1 0 2 0 0 18 45 1 0 2 0 0 19 20 1 0 2 0 0 19 46 1 0 2 0 0 19 47 1 0 2 0 0 20 48 1 0 2 0 0 20 49 1 0 2 0 0 21 23 2 0 2 0 0 21 50 1 0 2 0 0 22 23 1 0 2 0 0 22 51 1 0 2 0 0 23 52 1 0 2 0 0 M END > BIPERIDEN > 1121 $$$$ edesign 41 42 0 0 0 0 0 0 0 0 0 -1.2688 -2.7497 -0.7490 O 0 0 0 0 0 0 0 0 0 1.4011 0.8029 -0.2806 O 0 0 0 0 0 0 0 0 0 -1.0058 -2.5447 1.4443 N 0 0 0 0 0 0 0 0 0 2.2948 -6.1959 1.6583 N 0 0 0 0 0 0 0 0 0 -0.5361 -0.6216 -0.0388 C 0 0 0 0 0 0 0 0 0 -0.9633 -2.0483 0.1921 C 0 0 0 0 0 0 0 0 0 -1.3091 -3.9615 1.6607 C 0 0 0 0 0 0 0 0 0 -1.1724 -0.1052 -1.3036 C 0 0 0 0 0 0 0 0 0 -0.7486 -1.6675 2.5892 C 0 0 0 0 0 0 0 0 0 0.9868 -0.5605 -0.1724 C 0 0 0 0 0 0 0 0 0 -0.0281 -4.7553 1.6598 C 0 0 0 0 0 0 0 0 0 -2.0109 0.9929 -1.2569 C 0 0 0 0 0 0 0 0 0 -0.9132 -0.7261 -2.5111 C 0 0 0 0 0 0 0 0 0 -2.0632 -1.0388 3.0554 C 0 0 0 0 0 0 0 0 0 0.6742 -4.9707 2.8357 C 0 0 0 0 0 0 0 0 0 0.4759 -5.2880 0.4831 C 0 0 0 0 0 0 0 0 0 -2.5945 1.4666 -2.4170 C 0 0 0 0 0 0 0 0 0 -1.4968 -0.2524 -3.6712 C 0 0 0 0 0 0 0 0 0 -2.3394 0.8425 -3.6238 C 0 0 0 0 0 0 0 0 0 1.8450 -5.7040 2.7962 C 0 0 0 0 0 0 0 0 0 1.6532 -6.0109 0.5211 C 0 0 0 0 0 0 0 0 0 -0.8520 -0.0069 0.8040 H 0 0 0 0 0 0 0 0 0 -1.8112 -4.0831 2.6205 H 0 0 0 0 0 0 0 0 0 -1.9592 -4.3199 0.8626 H 0 0 0 0 0 0 0 0 0 -0.3155 -2.2495 3.4027 H 0 0 0 0 0 0 0 0 0 -0.0538 -0.8808 2.2952 H 0 0 0 0 0 0 0 0 0 1.2955 -1.1060 -1.0641 H 0 0 0 0 0 0 0 0 0 1.4470 -1.0113 0.7069 H 0 0 0 0 0 0 0 0 0 -2.2102 1.4805 -0.3141 H 0 0 0 0 0 0 0 0 0 -0.2544 -1.5811 -2.5482 H 0 0 0 0 0 0 0 0 0 -1.8631 -0.3358 3.8640 H 0 0 0 0 0 0 0 0 0 -2.5293 -0.5119 2.2228 H 0 0 0 0 0 0 0 0 0 -2.7338 -1.8209 3.4115 H 0 0 0 0 0 0 0 0 0 0.3108 -4.5708 3.7708 H 0 0 0 0 0 0 0 0 0 -0.0451 -5.1403 -0.4513 H 0 0 0 0 0 0 0 0 0 -3.2502 2.3240 -2.3805 H 0 0 0 0 0 0 0 0 0 -1.2940 -0.7373 -4.6147 H 0 0 0 0 0 0 0 0 0 -2.7957 1.2123 -4.5301 H 0 0 0 0 0 0 0 0 0 2.3646 0.7965 -0.3627 H 0 0 0 0 0 0 0 0 0 2.3978 -5.8766 3.7078 H 0 0 0 0 0 0 0 0 0 2.0524 -6.4291 -0.3911 H 0 0 0 0 0 0 0 0 0 1 6 2 0 2 0 0 2 10 1 0 2 0 0 2 39 1 0 2 0 0 3 6 1 0 2 0 0 3 7 1 0 2 0 0 3 9 1 0 2 0 0 4 20 2 0 2 0 0 4 21 1 0 2 0 0 5 6 1 0 2 0 0 5 8 1 0 2 0 0 5 10 1 0 2 0 0 5 22 1 0 2 0 0 7 11 1 0 2 0 0 7 23 1 0 2 0 0 7 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0 0 0 0 -0.1404 -3.6859 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7529 -2.1494 -0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6371 1.9434 -0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0761 1.6722 1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3628 1.7376 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2010 4.2482 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4632 4.6355 -1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1317 4.1861 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8261 2.6161 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 13 1 0 0 0 0 5 9 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 15 2 0 0 0 0 8 17 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 18 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 15 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 19 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > MEPIVACAINE > 1123 $$$$ edesign 40 41 0 0 0 0 0 0 0 0 0 -1.3996 0.1947 2.6609 Cl 0 0 0 0 0 0 0 0 0 -0.1092 1.3419 0.4688 O 0 0 0 0 0 0 0 0 0 -3.2553 -0.1090 -1.9403 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -1.3774 -0.5128 -0.4211 C 0 0 0 0 0 0 0 0 0 -1.9308 0.3795 -1.5340 C 0 0 0 0 0 0 0 0 0 0.5419 -0.8758 1.1065 C 0 0 0 0 0 0 0 0 0 0.9384 -0.0507 -1.1779 C 0 0 0 0 0 0 0 0 0 -0.0435 -0.8465 2.3599 C 0 0 0 0 0 0 0 0 0 1.6181 -1.7087 0.8660 C 0 0 0 0 0 0 0 0 0 1.7975 1.0046 -1.4207 C 0 0 0 0 0 0 0 0 0 0.9421 -1.1514 -2.0142 C 0 0 0 0 0 0 0 0 0 -4.1985 0.3095 -0.8948 C 0 0 0 0 0 0 0 0 0 -3.6212 0.6266 -3.1580 C 0 0 0 0 0 0 0 0 0 0.4526 -1.6469 3.3732 C 0 0 0 0 0 0 0 0 0 2.1132 -2.5088 1.8791 C 0 0 0 0 0 0 0 0 0 2.6563 0.9618 -2.5030 C 0 0 0 0 0 0 0 0 0 1.8009 -1.1942 -3.0965 C 0 0 0 0 0 0 0 0 0 1.5328 -2.4754 3.1331 C 0 0 0 0 0 0 0 0 0 2.6563 -0.1365 -3.3424 C 0 0 0 0 0 0 0 0 0 -1.2911 -1.5365 -0.7854 H 0 0 0 0 0 0 0 0 0 -2.0523 -0.4873 0.4344 H 0 0 0 0 0 0 0 0 0 -1.2559 0.3539 -2.3896 H 0 0 0 0 0 0 0 0 0 -2.0171 1.4032 -1.1698 H 0 0 0 0 0 0 0 0 0 0.7798 1.6234 0.7248 H 0 0 0 0 0 0 0 0 0 2.0723 -1.7349 -0.1135 H 0 0 0 0 0 0 0 0 0 1.7975 1.8628 -0.7649 H 0 0 0 0 0 0 0 0 0 0.2742 -1.9781 -1.8218 H 0 0 0 0 0 0 0 0 0 -5.2012 -0.0316 -1.1524 H 0 0 0 0 0 0 0 0 0 -3.9004 -0.1260 0.0590 H 0 0 0 0 0 0 0 0 0 -4.1938 1.3966 -0.8151 H 0 0 0 0 0 0 0 0 0 -2.8816 0.4337 -3.9351 H 0 0 0 0 0 0 0 0 0 -4.6023 0.2974 -3.5004 H 0 0 0 0 0 0 0 0 0 -3.6513 1.6946 -2.9421 H 0 0 0 0 0 0 0 0 0 -0.0036 -1.6242 4.3519 H 0 0 0 0 0 0 0 0 0 2.9539 -3.1601 1.6906 H 0 0 0 0 0 0 0 0 0 3.3271 1.7867 -2.6931 H 0 0 0 0 0 0 0 0 0 1.8040 -2.0543 -3.7497 H 0 0 0 0 0 0 0 0 0 1.9202 -3.1004 3.9241 H 0 0 0 0 0 0 0 0 0 3.3271 -0.1698 -4.1882 H 0 0 0 0 0 0 0 0 0 1 9 1 0 2 0 0 2 4 1 0 2 0 0 2 25 1 0 2 0 0 3 6 1 0 2 0 0 3 13 1 0 2 0 0 3 14 1 0 2 0 0 4 5 1 0 2 0 0 4 7 1 0 2 0 0 4 8 1 0 2 0 0 5 6 1 0 2 0 0 5 21 1 0 2 0 0 5 22 1 0 2 0 0 6 23 1 0 2 0 0 6 24 1 0 2 0 0 7 9 1 0 2 0 0 7 10 2 0 2 0 0 8 11 2 0 2 0 0 8 12 1 0 2 0 0 9 15 2 0 2 0 0 10 16 1 0 2 0 0 10 26 1 0 2 0 0 11 17 1 0 2 0 0 11 27 1 0 2 0 0 12 18 2 0 2 0 0 12 28 1 0 2 0 0 13 29 1 0 2 0 0 13 30 1 0 2 0 0 13 31 1 0 2 0 0 14 32 1 0 2 0 0 14 33 1 0 2 0 0 14 34 1 0 2 0 0 15 19 1 0 2 0 0 15 35 1 0 2 0 0 16 19 2 0 2 0 0 16 36 1 0 2 0 0 17 20 2 0 2 0 0 17 37 1 0 2 0 0 18 20 1 0 2 0 0 18 38 1 0 2 0 0 19 39 1 0 2 0 0 20 40 1 0 2 0 0 M END > CHLOPHEDIANOL > DISCONTINUED > 1124 $$$$ edesign 41 43 0 0 0 0 0 0 0 0 0 -0.0100 1.4115 -0.0098 S 0 0 0 0 0 0 0 0 0 -0.8077 1.2661 5.3781 S 0 0 0 0 0 0 0 0 0 -4.2969 3.8182 4.4493 F 0 0 0 0 0 0 0 0 0 -2.3990 3.7437 5.7188 F 0 0 0 0 0 0 0 0 0 -3.6967 1.8770 5.4937 F 0 0 0 0 0 0 0 0 0 0.0105 -0.0092 -0.0260 O 0 0 0 0 0 0 0 0 0 1.1317 2.2575 -0.0165 O 0 0 0 0 0 0 0 0 0 0.3900 0.5271 5.1818 O 0 0 0 0 0 0 0 0 0 -1.9875 0.7713 5.9965 O 0 0 0 0 0 0 0 0 0 -0.9400 1.8770 -1.3148 N 0 0 0 0 0 0 0 0 0 -2.5154 3.1001 -0.0024 N 0 0 0 0 0 0 0 0 0 -0.3720 2.6063 6.2477 N 0 0 0 0 0 0 0 0 0 -1.6450 3.1675 -1.1735 C 0 0 0 0 0 0 0 0 0 -0.9555 1.8732 1.4106 C 0 0 0 0 0 0 0 0 0 -2.0840 2.6662 1.2518 C 0 0 0 0 0 0 0 0 0 -0.6244 4.2925 -0.9904 C 0 0 0 0 0 0 0 0 0 -0.5674 1.4462 2.6632 C 0 0 0 0 0 0 0 0 0 -2.8149 3.0375 2.3796 C 0 0 0 0 0 0 0 0 0 -1.3000 1.8139 3.7774 C 0 0 0 0 0 0 0 0 0 -2.4223 2.6136 3.6317 C 0 0 0 0 0 0 0 0 0 -1.3369 5.6204 -0.9807 C 0 0 0 0 0 0 0 0 0 -3.2180 3.0204 4.8451 C 0 0 0 0 0 0 0 0 0 -1.6984 6.2020 0.2201 C 0 0 0 0 0 0 0 0 0 -1.6239 6.2595 -2.1723 C 0 0 0 0 0 0 0 0 0 -2.3520 7.4201 0.2290 C 0 0 0 0 0 0 0 0 0 -2.2774 7.4776 -2.1634 C 0 0 0 0 0 0 0 0 0 -2.6437 8.0567 -0.9628 C 0 0 0 0 0 0 0 0 0 -2.2445 3.3560 -2.0641 H 0 0 0 0 0 0 0 0 0 -1.0128 1.3347 -2.1157 H 0 0 0 0 0 0 0 0 0 -3.4412 3.3720 -0.1016 H 0 0 0 0 0 0 0 0 0 -0.0983 4.1556 -0.0457 H 0 0 0 0 0 0 0 0 0 0.0919 4.2705 -1.8117 H 0 0 0 0 0 0 0 0 0 0.3085 0.8243 2.7741 H 0 0 0 0 0 0 0 0 0 -3.6912 3.6596 2.2722 H 0 0 0 0 0 0 0 0 0 -1.4705 5.7047 1.1513 H 0 0 0 0 0 0 0 0 0 -1.3372 5.8074 -3.1103 H 0 0 0 0 0 0 0 0 0 -0.4211 3.4855 5.8409 H 0 0 0 0 0 0 0 0 0 -0.0678 2.5121 7.1640 H 0 0 0 0 0 0 0 0 0 -2.6351 7.8742 1.1671 H 0 0 0 0 0 0 0 0 0 -2.5013 7.9771 -3.0944 H 0 0 0 0 0 0 0 0 0 -3.1546 9.0082 -0.9559 H 0 0 0 0 0 0 0 0 0 1 6 2 0 2 0 0 1 7 2 0 2 0 0 1 10 1 0 2 0 0 1 14 1 0 2 0 0 2 8 2 0 2 0 0 2 9 2 0 2 0 0 2 12 1 0 2 0 0 2 19 1 0 2 0 0 3 22 1 0 2 0 0 4 22 1 0 2 0 0 5 22 1 0 2 0 0 10 13 1 0 2 0 0 10 29 1 0 2 0 0 11 13 1 0 2 0 0 11 15 1 0 2 0 0 11 30 1 0 2 0 0 12 37 1 0 2 0 0 12 38 1 0 2 0 0 13 16 1 0 2 0 0 13 28 1 0 2 0 0 14 15 2 0 2 0 0 14 17 1 0 2 0 0 15 18 1 0 2 0 0 16 21 1 0 2 0 0 16 31 1 0 2 0 0 16 32 1 0 2 0 0 17 19 2 0 2 0 0 17 33 1 0 2 0 0 18 20 2 0 2 0 0 18 34 1 0 2 0 0 19 20 1 0 2 0 0 20 22 1 0 2 0 0 21 23 2 0 2 0 0 21 24 1 0 2 0 0 23 25 1 0 2 0 0 23 35 1 0 2 0 0 24 26 2 0 2 0 0 24 36 1 0 2 0 0 25 27 2 0 2 0 0 25 39 1 0 2 0 0 26 27 1 0 2 0 0 26 40 1 0 2 0 0 27 41 1 0 2 0 0 M END > BENDROFLUMETHIAZIDE > 1125 $$$$ edesign 28 29 0 0 0 0 0 0 0 0 0 0.5595 4.2549 -2.3501 Cl 0 0 0 0 0 0 0 0 0 -1.4761 5.8813 -0.9790 Cl 0 0 0 0 0 0 0 0 0 -3.4339 3.1831 5.0064 Cl 0 0 0 0 0 0 0 0 0 -0.0337 1.4260 0.0456 S 0 0 0 0 0 0 0 0 0 -0.9154 1.3685 5.4219 S 0 0 0 0 0 0 0 0 0 -0.0170 0.0051 0.0524 O 0 0 0 0 0 0 0 0 0 1.1104 2.2688 0.0434 O 0 0 0 0 0 0 0 0 0 0.2833 0.6237 5.2558 O 0 0 0 0 0 0 0 0 0 -2.1059 0.8863 6.0298 O 0 0 0 0 0 0 0 0 0 -0.9417 1.8730 -1.2811 N 0 0 0 0 0 0 0 0 0 -2.5341 3.1214 -0.0138 N 0 0 0 0 0 0 0 0 0 -0.4897 2.7213 6.2768 N 0 0 0 0 0 0 0 0 0 -1.6450 3.1674 -1.1718 C 0 0 0 0 0 0 0 0 0 -1.0002 1.9128 1.4434 C 0 0 0 0 0 0 0 0 0 -2.1242 2.7064 1.2539 C 0 0 0 0 0 0 0 0 0 -0.6328 1.5050 2.7082 C 0 0 0 0 0 0 0 0 0 -1.3815 1.8920 3.8053 C 0 0 0 0 0 0 0 0 0 -0.6240 4.2924 -0.9904 C 0 0 0 0 0 0 0 0 0 -2.8717 3.0976 2.3631 C 0 0 0 0 0 0 0 0 0 -2.4977 2.6910 3.6297 C 0 0 0 0 0 0 0 0 0 -2.2296 3.3433 -2.0748 H 0 0 0 0 0 0 0 0 0 -1.0036 1.3180 -2.0742 H 0 0 0 0 0 0 0 0 0 -3.4574 3.3942 -0.1322 H 0 0 0 0 0 0 0 0 0 0.2396 0.8829 2.8425 H 0 0 0 0 0 0 0 0 0 -0.0970 4.1560 -0.0461 H 0 0 0 0 0 0 0 0 0 -3.7442 3.7204 2.2317 H 0 0 0 0 0 0 0 0 0 -0.5303 3.5941 5.8555 H 0 0 0 0 0 0 0 0 0 -0.1998 2.6410 7.1990 H 0 0 0 0 0 0 0 0 0 1 18 1 0 2 0 0 2 18 1 0 2 0 0 3 20 1 0 2 0 0 4 6 2 0 2 0 0 4 7 2 0 2 0 0 4 10 1 0 2 0 0 4 14 1 0 2 0 0 5 8 2 0 2 0 0 5 9 2 0 2 0 0 5 12 1 0 2 0 0 5 17 1 0 2 0 0 10 13 1 0 2 0 0 10 22 1 0 2 0 0 11 13 1 0 2 0 0 11 15 1 0 2 0 0 11 23 1 0 2 0 0 12 27 1 0 2 0 0 12 28 1 0 2 0 0 13 18 1 0 2 0 0 13 21 1 0 2 0 0 14 15 1 0 2 0 0 14 16 2 0 2 0 0 15 19 2 0 2 0 0 16 17 1 0 2 0 0 16 24 1 0 2 0 0 17 20 2 0 2 0 0 18 25 1 0 2 0 0 19 20 1 0 2 0 0 19 26 1 0 2 0 0 M END > TRICHLORMETHIAZIDE > DISCONTINUED > 1126 $$$$ edesign 33 35 0 0 0 0 0 0 0 0 0 -0.5804 4.4348 0.6342 Cl 0 0 0 0 0 0 0 0 0 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 -2.7095 0.7007 5.6897 O 0 0 0 0 0 0 0 0 0 -2.1062 -3.1648 3.7256 O 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 1.1303 2.2549 0.0034 O 0 0 0 0 0 0 0 0 0 -1.7958 -0.9898 4.2956 N 0 0 0 0 0 0 0 0 0 -0.9070 1.8620 -1.3139 N 0 0 0 0 0 0 0 0 0 -2.6563 0.1974 4.3533 C 0 0 0 0 0 0 0 0 0 -4.0271 -0.2530 3.9142 C 0 0 0 0 0 0 0 0 0 -2.1355 1.2602 3.4205 C 0 0 0 0 0 0 0 0 0 -3.9227 -1.6170 3.6304 C 0 0 0 0 0 0 0 0 0 -2.5297 -2.0357 3.8780 C 0 0 0 0 0 0 0 0 0 -1.4148 0.9007 2.2972 C 0 0 0 0 0 0 0 0 0 -5.2298 0.3972 3.7655 C 0 0 0 0 0 0 0 0 0 -2.3840 2.5943 3.6854 C 0 0 0 0 0 0 0 0 0 -0.9369 1.8752 1.4412 C 0 0 0 0 0 0 0 0 0 -5.0507 -2.3141 3.1946 C 0 0 0 0 0 0 0 0 0 -6.3449 -0.3013 3.3325 C 0 0 0 0 0 0 0 0 0 -1.9067 3.5694 2.8304 C 0 0 0 0 0 0 0 0 0 -1.1803 3.2104 1.7087 C 0 0 0 0 0 0 0 0 0 -6.2526 -1.6522 3.0488 C 0 0 0 0 0 0 0 0 0 -0.8520 -1.0148 4.5182 H 0 0 0 0 0 0 0 0 0 -1.2248 -0.1417 2.0884 H 0 0 0 0 0 0 0 0 0 -5.3050 1.4517 3.9866 H 0 0 0 0 0 0 0 0 0 -2.9510 2.8744 4.5609 H 0 0 0 0 0 0 0 0 0 -4.9829 -3.3687 2.9717 H 0 0 0 0 0 0 0 0 0 -1.8066 0.9487 5.9312 H 0 0 0 0 0 0 0 0 0 -2.1009 4.6114 3.0374 H 0 0 0 0 0 0 0 0 0 -7.2890 0.2100 3.2164 H 0 0 0 0 0 0 0 0 0 -7.1255 -2.1912 2.7112 H 0 0 0 0 0 0 0 0 0 -1.7685 2.2921 -1.1969 H 0 0 0 0 0 0 0 0 0 -0.5667 1.6926 -2.2064 H 0 0 0 0 0 0 0 0 0 1 21 1 0 2 0 0 2 5 2 0 2 0 0 2 6 2 0 2 0 0 2 8 1 0 2 0 0 2 17 1 0 2 0 0 9 3 1 0 2 0 0 3 28 1 0 2 0 0 4 13 2 0 2 0 0 7 9 1 0 2 0 0 7 13 1 0 2 0 0 7 23 1 0 2 0 0 8 32 1 0 2 0 0 8 33 1 0 2 0 0 9 10 1 0 2 0 0 9 11 1 0 2 0 0 10 12 1 0 2 0 0 10 15 2 0 2 0 0 11 14 2 0 2 0 0 11 16 1 0 2 0 0 12 13 1 0 2 0 0 12 18 2 0 2 0 0 14 17 1 0 2 0 0 14 24 1 0 2 0 0 15 19 1 0 2 0 0 15 25 1 0 2 0 0 16 20 2 0 2 0 0 16 26 1 0 2 0 0 17 21 2 0 2 0 0 18 22 1 0 2 0 0 18 27 1 0 2 0 0 19 22 2 0 2 0 0 19 30 1 0 2 0 0 20 21 1 0 2 0 0 20 29 1 0 2 0 0 22 31 1 0 2 0 0 M END > CHLORTHALIDONE > 1127 $$$$ edesign 21 21 0 0 0 0 0 0 0 0 0 -0.9765 -0.7196 0.0079 O 0 0 0 0 0 0 0 0 0 1.4082 3.0991 0.0049 O 0 0 0 0 0 0 0 0 0 -0.0161 1.3346 0.0094 N 0 0 0 0 0 0 0 0 0 1.4375 -0.4824 -0.0143 C 0 0 0 0 0 0 0 0 0 2.2545 0.8258 -0.0150 C 0 0 0 0 0 0 0 0 0 1.7202 -1.2945 -1.2798 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.7471 -1.3098 1.2349 C 0 0 0 0 0 0 0 0 0 1.1947 1.9057 0.0009 C 0 0 0 0 0 0 0 0 0 0.8980 -2.5844 -1.2522 C 0 0 0 0 0 0 0 0 0 2.8793 0.8884 0.8759 H 0 0 0 0 0 0 0 0 0 2.8622 0.8980 -0.9170 H 0 0 0 0 0 0 0 0 0 1.4465 -0.7078 -2.1567 H 0 0 0 0 0 0 0 0 0 2.7811 -1.5407 -1.3240 H 0 0 0 0 0 0 0 0 0 1.5040 -0.7291 2.1248 H 0 0 0 0 0 0 0 0 0 1.1517 -2.2227 1.2228 H 0 0 0 0 0 0 0 0 0 2.8063 -1.5670 1.2471 H 0 0 0 0 0 0 0 0 0 -0.8388 1.8483 0.0162 H 0 0 0 0 0 0 0 0 0 1.1717 -3.1711 -0.3753 H 0 0 0 0 0 0 0 0 0 -0.1629 -2.3382 -1.2079 H 0 0 0 0 0 0 0 0 0 1.0993 -3.1630 -2.1538 H 0 0 0 0 0 0 0 0 0 1 7 2 0 2 0 0 2 9 2 0 2 0 0 3 7 1 0 2 0 0 3 9 1 0 2 0 0 3 18 1 0 2 0 0 4 5 1 0 2 0 0 4 6 1 0 2 0 0 4 7 1 0 2 0 0 4 8 1 0 2 0 0 5 9 1 0 2 0 0 5 11 1 0 2 0 0 5 12 1 0 2 0 0 6 10 1 0 2 0 0 6 13 1 0 2 0 0 6 14 1 0 2 0 0 8 15 1 0 2 0 0 8 16 1 0 2 0 0 8 17 1 0 2 0 0 10 19 1 0 2 0 0 10 20 1 0 2 0 0 10 21 1 0 2 0 0 M END > ETHOSUXIMIDE > 1128 $$$$ edesign 48 50 0 0 0 0 0 0 0 0 0 -0.5701 1.6271 0.3462 S 0 0 0 0 0 0 0 0 0 1.3943 -4.7725 -0.0372 O 0 0 0 0 0 0 0 0 0 2.0492 0.1275 0.8522 N 0 0 0 0 0 0 0 0 0 1.4857 -0.7379 3.4961 N 0 0 0 0 0 0 0 0 0 2.8170 -0.2240 3.1475 C 0 0 0 0 0 0 0 0 0 3.0961 -0.4934 1.6675 C 0 0 0 0 0 0 0 0 0 0.9708 -0.6566 0.4418 C 0 0 0 0 0 0 0 0 0 2.1744 1.4758 0.5201 C 0 0 0 0 0 0 0 0 0 3.8744 -0.9259 4.0019 C 0 0 0 0 0 0 0 0 0 -0.2793 -0.0986 0.1776 C 0 0 0 0 0 0 0 0 0 1.0632 2.2710 0.2664 C 0 0 0 0 0 0 0 0 0 1.1624 -2.0202 0.2984 C 0 0 0 0 0 0 0 0 0 3.4489 2.0269 0.4438 C 0 0 0 0 0 0 0 0 0 1.5908 -2.2030 3.5166 C 0 0 0 0 0 0 0 0 0 1.2181 -0.3145 4.8771 C 0 0 0 0 0 0 0 0 0 0.1039 -2.8409 -0.1127 C 0 0 0 0 0 0 0 0 0 -1.3324 -0.9199 -0.2322 C 0 0 0 0 0 0 0 0 0 1.2406 3.6120 -0.0601 C 0 0 0 0 0 0 0 0 0 -1.1492 -2.2738 -0.3772 C 0 0 0 0 0 0 0 0 0 3.6144 3.3597 0.1172 C 0 0 0 0 0 0 0 0 0 2.5102 4.1517 -0.1336 C 0 0 0 0 0 0 0 0 0 0.3071 -4.2851 -0.2664 C 0 0 0 0 0 0 0 0 0 -0.8344 -5.1637 -0.7089 C 0 0 0 0 0 0 0 0 0 -0.3591 -6.6159 -0.7885 C 0 0 0 0 0 0 0 0 0 2.8526 0.8492 3.3345 H 0 0 0 0 0 0 0 0 0 3.1056 -1.5687 1.4894 H 0 0 0 0 0 0 0 0 0 4.0645 -0.0719 1.3978 H 0 0 0 0 0 0 0 0 0 4.8500 -0.4780 3.8131 H 0 0 0 0 0 0 0 0 0 3.6217 -0.8150 5.0564 H 0 0 0 0 0 0 0 0 0 3.9049 -1.9847 3.7450 H 0 0 0 0 0 0 0 0 0 2.1303 -2.4527 0.5046 H 0 0 0 0 0 0 0 0 0 4.3135 1.4103 0.6401 H 0 0 0 0 0 0 0 0 0 0.6014 -2.6363 3.6630 H 0 0 0 0 0 0 0 0 0 2.0034 -2.5510 2.5696 H 0 0 0 0 0 0 0 0 0 2.2458 -2.5089 4.3325 H 0 0 0 0 0 0 0 0 0 1.2408 0.7737 4.9343 H 0 0 0 0 0 0 0 0 0 0.2357 -0.6740 5.1834 H 0 0 0 0 0 0 0 0 0 1.9791 -0.7291 5.5382 H 0 0 0 0 0 0 0 0 0 -2.3002 -0.4863 -0.4367 H 0 0 0 0 0 0 0 0 0 0.3805 4.2346 -0.2576 H 0 0 0 0 0 0 0 0 0 -1.9700 -2.8997 -0.6948 H 0 0 0 0 0 0 0 0 0 4.6066 3.7823 0.0592 H 0 0 0 0 0 0 0 0 0 2.6399 5.1933 -0.3877 H 0 0 0 0 0 0 0 0 0 -1.6510 -5.0876 0.0091 H 0 0 0 0 0 0 0 0 0 -1.1822 -4.8409 -1.6902 H 0 0 0 0 0 0 0 0 0 0.4574 -6.6920 -1.5065 H 0 0 0 0 0 0 0 0 0 -0.0114 -6.9387 0.1928 H 0 0 0 0 0 0 0 0 0 -1.1848 -7.2514 -1.1086 H 0 0 0 0 0 0 0 0 0 1 10 1 0 2 0 0 1 11 1 0 2 0 0 2 22 2 0 2 0 0 3 6 1 0 2 0 0 3 7 1 0 2 0 0 3 8 1 0 2 0 0 5 4 1 0 2 0 0 4 14 1 0 2 0 0 4 15 1 0 2 0 0 5 6 1 0 2 0 0 5 9 1 0 2 0 0 5 25 1 0 2 0 0 6 26 1 0 2 0 0 6 27 1 0 2 0 0 7 10 2 0 2 0 0 7 12 1 0 2 0 0 8 11 1 0 2 0 0 8 13 2 0 2 0 0 9 28 1 0 2 0 0 9 29 1 0 2 0 0 9 30 1 0 2 0 0 10 17 1 0 2 0 0 11 18 2 0 2 0 0 12 16 2 0 2 0 0 12 31 1 0 2 0 0 13 20 1 0 2 0 0 13 32 1 0 2 0 0 14 33 1 0 2 0 0 14 34 1 0 2 0 0 14 35 1 0 2 0 0 15 36 1 0 2 0 0 15 37 1 0 2 0 0 15 38 1 0 2 0 0 16 19 1 0 2 0 0 16 22 1 0 2 0 0 17 19 2 0 2 0 0 17 39 1 0 2 0 0 18 21 1 0 2 0 0 18 40 1 0 2 0 0 19 41 1 0 2 0 0 20 21 2 0 2 0 0 20 42 1 0 2 0 0 21 43 1 0 2 0 0 22 23 1 0 2 0 0 23 24 1 0 2 0 0 23 44 1 0 2 0 0 23 45 1 0 2 0 0 24 46 1 0 2 0 0 24 47 1 0 2 0 0 24 48 1 0 2 0 0 M END > PROPIOMAZINE > DISCONTINUED > 1129 $$$$ edesign 25 27 0 0 0 0 0 0 0 0999 -0.0170 1.4048 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3944 -0.0068 -0.0204 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2207 2.0779 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 -0.6849 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4244 1.3249 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2064 2.1009 0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2791 3.4819 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1935 -0.7424 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2526 -2.0947 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6559 2.0111 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1458 -2.1023 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4883 4.1061 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 3.3703 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0759 -2.7750 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0493 1.6210 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2006 3.0709 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3687 4.0628 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -0.2330 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1889 -2.6329 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5836 1.4582 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0658 -2.6680 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5311 5.1852 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6201 3.8893 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0871 -3.8550 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 2 6 2 0 0 0 0 2 5 1 0 0 0 0 3 5 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 13 2 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 14 2 0 0 0 0 11 21 1 0 0 0 0 12 15 2 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > ACRISORCIN > DISCONTINUED > 1130 $$$$ edesign 31 32 0 0 0 0 0 0 0 0 0 -1.4559 5.8864 -1.1257 Cl 0 0 0 0 0 0 0 0 0 -3.7122 3.4501 4.9119 Cl 0 0 0 0 0 0 0 0 0 -0.1042 1.4672 0.1869 S 0 0 0 0 0 0 0 0 0 -1.2265 1.6358 5.5158 S 0 0 0 0 0 0 0 0 0 -0.0994 0.0477 0.2522 O 0 0 0 0 0 0 0 0 0 1.0457 2.3019 0.2021 O 0 0 0 0 0 0 0 0 0 -0.0278 0.8770 5.4344 O 0 0 0 0 0 0 0 0 0 -2.4470 1.1866 6.0884 O 0 0 0 0 0 0 0 0 0 -0.9481 1.8652 -1.1965 N 0 0 0 0 0 0 0 0 0 -2.5856 3.1744 -0.0542 N 0 0 0 0 0 0 0 0 0 -0.8284 3.0197 6.3334 N 0 0 0 0 0 0 0 0 0 -1.6450 3.1674 -1.1718 C 0 0 0 0 0 0 0 0 0 -1.1283 2.0170 1.5187 C 0 0 0 0 0 0 0 0 0 -2.2362 2.8093 1.2466 C 0 0 0 0 0 0 0 0 0 -0.6241 4.2924 -0.9903 C 0 0 0 0 0 0 0 0 0 -0.8215 1.6591 2.8143 C 0 0 0 0 0 0 0 0 0 -0.9945 0.9792 -2.3623 C 0 0 0 0 0 0 0 0 0 -3.0294 3.2505 2.3040 C 0 0 0 0 0 0 0 0 0 -1.6154 2.0956 3.8599 C 0 0 0 0 0 0 0 0 0 -2.7184 2.8948 3.6012 C 0 0 0 0 0 0 0 0 0 -2.1871 3.3098 -2.1067 H 0 0 0 0 0 0 0 0 0 -3.5004 3.4479 -0.2251 H 0 0 0 0 0 0 0 0 0 0.1420 4.2157 -1.7619 H 0 0 0 0 0 0 0 0 0 -0.1601 4.2070 -0.0077 H 0 0 0 0 0 0 0 0 0 0.0390 1.0374 3.0131 H 0 0 0 0 0 0 0 0 0 -0.4129 0.0801 -2.1588 H 0 0 0 0 0 0 0 0 0 -2.0289 0.7039 -2.5685 H 0 0 0 0 0 0 0 0 0 -0.5764 1.4944 -3.2271 H 0 0 0 0 0 0 0 0 0 -3.8900 3.8730 2.1082 H 0 0 0 0 0 0 0 0 0 -0.8428 3.8747 5.8755 H 0 0 0 0 0 0 0 0 0 -0.5808 2.9754 7.2702 H 0 0 0 0 0 0 0 0 0 1 15 1 0 2 0 0 2 20 1 0 2 0 0 3 5 2 0 2 0 0 3 6 2 0 2 0 0 3 9 1 0 2 0 0 3 13 1 0 2 0 0 4 7 2 0 2 0 0 4 8 2 0 2 0 0 4 11 1 0 2 0 0 4 19 1 0 2 0 0 9 12 1 0 2 0 0 9 17 1 0 2 0 0 10 12 1 0 2 0 0 10 14 1 0 2 0 0 10 22 1 0 2 0 0 11 30 1 0 2 0 0 11 31 1 0 2 0 0 12 15 1 0 2 0 0 12 21 1 0 2 0 0 13 14 1 0 2 0 0 13 16 2 0 2 0 0 14 18 2 0 2 0 0 15 23 1 0 2 0 0 15 24 1 0 2 0 0 16 19 1 0 2 0 0 16 25 1 0 2 0 0 17 26 1 0 2 0 0 17 27 1 0 2 0 0 17 28 1 0 2 0 0 18 20 1 0 2 0 0 18 29 1 0 2 0 0 19 20 2 0 2 0 0 M END > METHYCLOTHIAZIDE > 1131 $$$$ edesign 44 46 0 0 0 0 0 0 0 0 0 0.4958 -4.6171 2.2238 O 0 0 0 0 0 0 0 0 0 -0.1161 -7.1213 -1.7401 O 0 0 0 0 0 0 0 0 0 -0.5777 1.3133 0.3576 O 0 0 0 0 0 0 0 0 0 -0.0471 -4.1816 0.0426 N 0 0 0 0 0 0 0 0 0 -0.2269 -4.9189 -1.1245 N 0 0 0 0 0 0 0 0 0 0.3181 -6.3869 0.5491 C 0 0 0 0 0 0 0 0 0 1.7190 -6.9810 0.7086 C 0 0 0 0 0 0 0 0 0 0.2779 -4.9705 1.0841 C 0 0 0 0 0 0 0 0 0 -0.0304 -6.2346 -0.9171 C 0 0 0 0 0 0 0 0 0 1.7026 -8.4489 0.2772 C 0 0 0 0 0 0 0 0 0 3.1035 -9.0430 0.4367 C 0 0 0 0 0 0 0 0 0 -0.1818 -2.7893 0.1222 C 0 0 0 0 0 0 0 0 0 -0.5703 -4.3612 -2.3610 C 0 0 0 0 0 0 0 0 0 3.0872 -10.5108 0.0053 C 0 0 0 0 0 0 0 0 0 0.4599 -1.9754 -0.8017 C 0 0 0 0 0 0 0 0 0 -0.9618 -2.2230 1.1216 C 0 0 0 0 0 0 0 0 0 0.1483 -4.6988 -3.5004 C 0 0 0 0 0 0 0 0 0 -1.6342 -3.4732 -2.4525 C 0 0 0 0 0 0 0 0 0 0.3268 -0.6033 -0.7227 C 0 0 0 0 0 0 0 0 0 -1.0938 -0.8507 1.1998 C 0 0 0 0 0 0 0 0 0 -0.1932 -4.1466 -4.7193 C 0 0 0 0 0 0 0 0 0 -1.9706 -2.9245 -3.6744 C 0 0 0 0 0 0 0 0 0 -0.4477 -0.0379 0.2798 C 0 0 0 0 0 0 0 0 0 -1.2495 -3.2583 -4.8061 C 0 0 0 0 0 0 0 0 0 -0.4195 -7.0084 1.0569 H 0 0 0 0 0 0 0 0 0 2.4216 -6.4272 0.0859 H 0 0 0 0 0 0 0 0 0 2.0261 -6.9124 1.7522 H 0 0 0 0 0 0 0 0 0 1.0001 -9.0027 0.8998 H 0 0 0 0 0 0 0 0 0 1.3955 -8.5175 -0.7664 H 0 0 0 0 0 0 0 0 0 3.8061 -8.4891 -0.1860 H 0 0 0 0 0 0 0 0 0 3.4106 -8.9744 1.4802 H 0 0 0 0 0 0 0 0 0 2.3846 -11.0647 0.6279 H 0 0 0 0 0 0 0 0 0 2.7801 -10.5794 -1.0383 H 0 0 0 0 0 0 0 0 0 4.0852 -10.9340 0.1189 H 0 0 0 0 0 0 0 0 0 1.0635 -2.4155 -1.5818 H 0 0 0 0 0 0 0 0 0 -1.4652 -2.8557 1.8376 H 0 0 0 0 0 0 0 0 0 0.9736 -5.3922 -3.4332 H 0 0 0 0 0 0 0 0 0 -2.1980 -3.2124 -1.5691 H 0 0 0 0 0 0 0 0 0 0.8259 0.0299 -1.4412 H 0 0 0 0 0 0 0 0 0 -1.7004 -0.4101 1.9771 H 0 0 0 0 0 0 0 0 0 0.3655 -4.4084 -5.6057 H 0 0 0 0 0 0 0 0 0 -2.7981 -2.2341 -3.7462 H 0 0 0 0 0 0 0 0 0 -1.5143 -2.8276 -5.7604 H 0 0 0 0 0 0 0 0 0 -1.3470 1.5514 -0.1777 H 0 0 0 0 0 0 0 0 0 1 8 2 0 2 0 0 2 9 2 0 2 0 0 3 23 1 0 2 0 0 3 44 1 0 2 0 0 4 5 1 0 2 0 0 4 8 1 0 2 0 0 4 12 1 0 2 0 0 5 9 1 0 2 0 0 5 13 1 0 2 0 0 6 7 1 0 2 0 0 6 8 1 0 2 0 0 6 9 1 0 2 0 0 6 25 1 0 2 0 0 7 10 1 0 2 0 0 7 26 1 0 2 0 0 7 27 1 0 2 0 0 10 11 1 0 2 0 0 10 28 1 0 2 0 0 10 29 1 0 2 0 0 11 14 1 0 2 0 0 11 30 1 0 2 0 0 11 31 1 0 2 0 0 12 15 2 0 2 0 0 12 16 1 0 2 0 0 13 17 2 0 2 0 0 13 18 1 0 2 0 0 14 32 1 0 2 0 0 14 33 1 0 2 0 0 14 34 1 0 2 0 0 15 19 1 0 2 0 0 15 35 1 0 2 0 0 16 20 2 0 2 0 0 16 36 1 0 2 0 0 17 21 1 0 2 0 0 17 37 1 0 2 0 0 18 22 2 0 2 0 0 18 38 1 0 2 0 0 19 23 2 0 2 0 0 19 39 1 0 2 0 0 20 23 1 0 2 0 0 20 40 1 0 2 0 0 21 24 2 0 2 0 0 21 41 1 0 2 0 0 22 24 1 0 2 0 0 22 42 1 0 2 0 0 24 43 1 0 2 0 0 M END > OXYPHENBUTAZONE > DISCONTINUED > 1132 $$$$ edesign 38 39 0 0 0 0 0 0 0 0 0 -3.7110 3.4489 4.9123 Cl 0 0 0 0 0 0 0 0 0 -0.1039 1.4670 0.1863 S 0 0 0 0 0 0 0 0 0 -1.4609 5.8961 -1.1265 S 0 0 0 0 0 0 0 0 0 -1.2251 1.6346 5.5154 S 0 0 0 0 0 0 0 0 0 -1.4833 8.6902 0.0426 F 0 0 0 0 0 0 0 0 0 -1.0955 8.7013 -2.2088 F 0 0 0 0 0 0 0 0 0 0.5603 9.3200 -0.7614 F 0 0 0 0 0 0 0 0 0 -0.0991 0.0475 0.2513 O 0 0 0 0 0 0 0 0 0 1.0460 2.3018 0.2014 O 0 0 0 0 0 0 0 0 0 -0.0264 0.8759 5.4337 O 0 0 0 0 0 0 0 0 0 -2.4455 1.1852 6.0882 O 0 0 0 0 0 0 0 0 0 -0.9481 1.8652 -1.1969 N 0 0 0 0 0 0 0 0 0 -2.5853 3.1742 -0.0540 N 0 0 0 0 0 0 0 0 0 -0.8269 3.0184 6.3332 N 0 0 0 0 0 0 0 0 0 -1.6450 3.1674 -1.1718 C 0 0 0 0 0 0 0 0 0 -1.1278 2.0166 1.5184 C 0 0 0 0 0 0 0 0 0 -2.2357 2.8088 1.2466 C 0 0 0 0 0 0 0 0 0 -0.6241 4.2924 -0.9903 C 0 0 0 0 0 0 0 0 0 -0.9947 0.9794 -2.3629 C 0 0 0 0 0 0 0 0 0 -0.8206 1.6584 2.8139 C 0 0 0 0 0 0 0 0 0 -3.0287 3.2498 2.3043 C 0 0 0 0 0 0 0 0 0 -1.6143 2.0946 3.8597 C 0 0 0 0 0 0 0 0 0 -2.7174 2.8939 3.6014 C 0 0 0 0 0 0 0 0 0 -0.0505 7.0095 -0.8781 C 0 0 0 0 0 0 0 0 0 -0.5275 8.4613 -0.9530 C 0 0 0 0 0 0 0 0 0 -2.1873 3.3100 -2.1065 H 0 0 0 0 0 0 0 0 0 -3.5002 3.4477 -0.2247 H 0 0 0 0 0 0 0 0 0 0.1420 4.2157 -1.7619 H 0 0 0 0 0 0 0 0 0 -0.1601 4.2070 -0.0077 H 0 0 0 0 0 0 0 0 0 -0.4130 0.0803 -2.1596 H 0 0 0 0 0 0 0 0 0 -2.0291 0.7041 -2.5689 H 0 0 0 0 0 0 0 0 0 -0.5768 1.4948 -3.2276 H 0 0 0 0 0 0 0 0 0 0.0399 1.0367 3.0124 H 0 0 0 0 0 0 0 0 0 -3.8894 3.8723 2.1088 H 0 0 0 0 0 0 0 0 0 0.3920 6.8225 0.1003 H 0 0 0 0 0 0 0 0 0 0.6942 6.8312 -1.6538 H 0 0 0 0 0 0 0 0 0 -0.8414 3.8735 5.8754 H 0 0 0 0 0 0 0 0 0 -0.5791 2.9739 7.2699 H 0 0 0 0 0 0 0 0 0 1 23 1 0 2 0 0 2 8 2 0 2 0 0 2 9 2 0 2 0 0 2 12 1 0 2 0 0 2 16 1 0 2 0 0 3 18 1 0 2 0 0 3 24 1 0 2 0 0 4 10 2 0 2 0 0 4 11 2 0 2 0 0 4 14 1 0 2 0 0 4 22 1 0 2 0 0 5 25 1 0 2 0 0 6 25 1 0 2 0 0 7 25 1 0 2 0 0 12 15 1 0 2 0 0 12 19 1 0 2 0 0 13 15 1 0 2 0 0 13 17 1 0 2 0 0 13 27 1 0 2 0 0 14 37 1 0 2 0 0 14 38 1 0 2 0 0 15 18 1 0 2 0 0 15 26 1 0 2 0 0 16 17 1 0 2 0 0 16 20 2 0 2 0 0 17 21 2 0 2 0 0 18 28 1 0 2 0 0 18 29 1 0 2 0 0 19 30 1 0 2 0 0 19 31 1 0 2 0 0 19 32 1 0 2 0 0 20 22 1 0 2 0 0 20 33 1 0 2 0 0 21 23 1 0 2 0 0 21 34 1 0 2 0 0 22 23 2 0 2 0 0 24 25 1 0 2 0 0 24 35 1 0 2 0 0 24 36 1 0 2 0 0 M END > POLYTHIAZIDE > DISCONTINUED > 1133 $$$$ edesign 31 32 0 0 0 0 0 0 0 0 0 -0.0177 1.4528 0.0100 O 0 0 0 0 0 0 0 0 0 -2.0581 -0.2381 1.2435 O 0 0 0 0 0 0 0 0 0 1.5068 3.1008 0.0039 O 0 0 0 0 0 0 0 0 0 2.1699 0.9539 -0.0135 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.5020 -0.3567 -0.0142 C 0 0 0 0 0 0 0 0 0 -0.6652 -0.5565 1.2632 C 0 0 0 0 0 0 0 0 0 1.2372 1.9159 0.0005 C 0 0 0 0 0 0 0 0 0 -2.5944 -0.7513 2.3819 C 0 0 0 0 0 0 0 0 0 -3.9482 -0.5974 2.6430 C 0 0 0 0 0 0 0 0 0 -1.7901 -1.4349 3.2822 C 0 0 0 0 0 0 0 0 0 -4.4909 -1.1199 3.8010 C 0 0 0 0 0 0 0 0 0 -2.3376 -1.9556 4.4386 C 0 0 0 0 0 0 0 0 0 -3.6860 -1.7955 4.6995 C 0 0 0 0 0 0 0 0 0 -5.9614 -0.9530 4.0852 C 0 0 0 0 0 0 0 0 0 -1.4645 -2.6983 5.4170 C 0 0 0 0 0 0 0 0 0 -0.4904 -0.3880 -0.8914 H 0 0 0 0 0 0 0 0 0 1.7544 -0.9146 -0.9159 H 0 0 0 0 0 0 0 0 0 1.7715 -0.9242 0.8765 H 0 0 0 0 0 0 0 0 0 -0.2029 -0.1105 2.1438 H 0 0 0 0 0 0 0 0 0 -0.5402 -1.6388 1.2960 H 0 0 0 0 0 0 0 0 0 3.1291 1.0981 -0.0213 H 0 0 0 0 0 0 0 0 0 -4.5772 -0.0691 1.9418 H 0 0 0 0 0 0 0 0 0 -0.7368 -1.5602 3.0788 H 0 0 0 0 0 0 0 0 0 -4.1121 -2.2026 5.6046 H 0 0 0 0 0 0 0 0 0 -6.5107 -1.7952 3.6643 H 0 0 0 0 0 0 0 0 0 -6.1214 -0.9171 5.1628 H 0 0 0 0 0 0 0 0 0 -6.3158 -0.0262 3.6341 H 0 0 0 0 0 0 0 0 0 -1.0548 -1.9967 6.1436 H 0 0 0 0 0 0 0 0 0 -2.0582 -3.4519 5.9343 H 0 0 0 0 0 0 0 0 0 -0.6490 -3.1834 4.8806 H 0 0 0 0 0 0 0 0 0 1 5 1 0 2 0 0 1 8 1 0 2 0 0 2 7 1 0 2 0 0 2 9 1 0 2 0 0 3 8 2 0 2 0 0 4 6 1 0 2 0 0 4 8 1 0 2 0 0 4 22 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 17 1 0 2 0 0 6 18 1 0 2 0 0 6 19 1 0 2 0 0 7 20 1 0 2 0 0 7 21 1 0 2 0 0 9 10 2 0 2 0 0 9 11 1 0 2 0 0 10 12 1 0 2 0 0 10 23 1 0 2 0 0 11 13 2 0 2 0 0 11 24 1 0 2 0 0 12 14 2 0 2 0 0 12 15 1 0 2 0 0 13 14 1 0 2 0 0 13 16 1 0 2 0 0 14 25 1 0 2 0 0 15 26 1 0 2 0 0 15 27 1 0 2 0 0 15 28 1 0 2 0 0 16 29 1 0 2 0 0 16 30 1 0 2 0 0 16 31 1 0 2 0 0 M END > METAXALONE > 1134 $$$$ edesign 30 31 0 0 0 0 0 0 0 0 0 -0.5684 4.4287 0.6222 Cl 0 0 0 0 0 0 0 0 0 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 -2.2673 -0.8867 4.3237 O 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 1.1303 2.2549 0.0034 O 0 0 0 0 0 0 0 0 0 -3.1203 2.9507 4.8174 N 0 0 0 0 0 0 0 0 0 -3.5791 0.6362 5.2820 N 0 0 0 0 0 0 0 0 0 -0.9070 1.8620 -1.3139 N 0 0 0 0 0 0 0 0 0 -4.1234 1.9937 5.3001 C 0 0 0 0 0 0 0 0 0 -2.3847 2.6258 3.6832 C 0 0 0 0 0 0 0 0 0 -5.3583 2.0564 4.3990 C 0 0 0 0 0 0 0 0 0 -2.1375 1.2655 3.4217 C 0 0 0 0 0 0 0 0 0 -2.6601 0.2634 4.3673 C 0 0 0 0 0 0 0 0 0 -1.4113 0.8984 2.2917 C 0 0 0 0 0 0 0 0 0 -0.9369 1.8752 1.4412 C 0 0 0 0 0 0 0 0 0 -1.9005 3.5938 2.8221 C 0 0 0 0 0 0 0 0 0 -1.1778 3.2157 1.7043 C 0 0 0 0 0 0 0 0 0 -6.4529 1.1528 4.9702 C 0 0 0 0 0 0 0 0 0 -4.4097 2.2542 6.3191 H 0 0 0 0 0 0 0 0 0 -2.9768 3.7927 5.2770 H 0 0 0 0 0 0 0 0 0 -5.7221 3.0828 4.3521 H 0 0 0 0 0 0 0 0 0 -5.0943 1.7183 3.3969 H 0 0 0 0 0 0 0 0 0 -3.8845 -0.0080 5.9399 H 0 0 0 0 0 0 0 0 0 -1.2205 -0.1439 2.0829 H 0 0 0 0 0 0 0 0 0 -2.0855 4.6391 3.0211 H 0 0 0 0 0 0 0 0 0 -6.7168 1.4909 5.9723 H 0 0 0 0 0 0 0 0 0 -7.3326 1.1975 4.3282 H 0 0 0 0 0 0 0 0 0 -6.0890 0.1264 5.0171 H 0 0 0 0 0 0 0 0 0 -1.1922 1.1916 -1.9544 H 0 0 0 0 0 0 0 0 0 -1.1430 2.7931 -1.4489 H 0 0 0 0 0 0 0 0 0 1 17 1 0 2 0 0 2 4 2 0 2 0 0 2 5 2 0 2 0 0 2 8 1 0 2 0 0 2 15 1 0 2 0 0 3 13 2 0 2 0 0 6 9 1 0 2 0 0 6 10 1 0 2 0 0 6 20 1 0 2 0 0 7 9 1 0 2 0 0 7 13 1 0 2 0 0 7 23 1 0 2 0 0 8 29 1 0 2 0 0 8 30 1 0 2 0 0 9 11 1 0 2 0 0 9 19 1 0 2 0 0 10 12 1 0 2 0 0 10 16 2 0 2 0 0 11 18 1 0 2 0 0 11 21 1 0 2 0 0 11 22 1 0 2 0 0 12 13 1 0 2 0 0 12 14 2 0 2 0 0 14 15 1 0 2 0 0 14 24 1 0 2 0 0 15 17 2 0 2 0 0 16 17 1 0 2 0 0 16 25 1 0 2 0 0 18 26 1 0 2 0 0 18 27 1 0 2 0 0 18 28 1 0 2 0 0 M END > QUINETHAZONE > DISCONTINUED > 1135 $$$$ edesign 36 36 0 0 0 0 0 0 0 0999 -0.0167 1.3436 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2176 -0.6866 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0251 1.9646 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3321 2.0788 -0.0036 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3402 -1.9813 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0838 3.5267 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9064 1.8059 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 -0.0732 -0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1639 -2.6533 1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5412 -2.6521 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2736 4.1572 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1201 1.7005 -1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0816 5.6746 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5006 -0.7497 -0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3208 6.3313 1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6211 -2.0363 -0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 -0.5008 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 3.6884 0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2083 0.9316 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4184 -3.1867 0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5221 -3.3584 1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4629 -1.9008 1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6373 -3.6587 0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1483 3.9156 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4186 3.7854 1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3043 0.6262 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0716 2.2323 -1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5458 1.9735 -2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 5.9161 1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9367 6.0464 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3443 -0.2732 -1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1955 6.0898 0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4658 5.9595 2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1841 7.4124 1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5594 -2.5629 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 6 1 0 0 0 0 3 9 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 17 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 17 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 M END > PRILOCAINE > 1136 $$$$ edesign 58 61 0 0 0 0 0 0 0 0 0 8.0637 -1.6016 3.6134 O 0 0 0 0 0 0 0 0 0 0.3253 1.7317 -0.2375 O 0 0 0 0 0 0 0 0 0 6.0039 -2.5433 3.7392 N 0 0 0 0 0 0 0 0 0 2.3093 0.1640 1.1384 N 0 0 0 0 0 0 0 0 0 4.6621 -0.5761 4.0212 C 0 0 0 0 0 0 0 0 0 6.1556 -0.2666 4.2755 C 0 0 0 0 0 0 0 0 0 4.6438 -2.1192 4.0915 C 0 0 0 0 0 0 0 0 0 4.2291 -0.0858 2.6381 C 0 0 0 0 0 0 0 0 0 6.8746 -1.5241 3.8393 C 0 0 0 0 0 0 0 0 0 6.5994 0.9098 3.4447 C 0 0 0 0 0 0 0 0 0 6.3975 -0.0015 5.7392 C 0 0 0 0 0 0 0 0 0 2.7250 -0.3068 2.4664 C 0 0 0 0 0 0 0 0 0 6.3671 -3.9042 3.3363 C 0 0 0 0 0 0 0 0 0 7.5098 0.7284 2.4205 C 0 0 0 0 0 0 0 0 0 5.6315 0.9350 6.4078 C 0 0 0 0 0 0 0 0 0 6.0917 2.1693 3.7033 C 0 0 0 0 0 0 0 0 0 7.3816 -0.6989 6.4145 C 0 0 0 0 0 0 0 0 0 0.9268 -0.2921 0.9426 C 0 0 0 0 0 0 0 0 0 2.2636 1.6306 1.2057 C 0 0 0 0 0 0 0 0 0 6.2429 -4.0366 1.8172 C 0 0 0 0 0 0 0 0 0 0.3680 0.3092 -0.3477 C 0 0 0 0 0 0 0 0 0 1.6713 2.1837 -0.0912 C 0 0 0 0 0 0 0 0 0 7.9169 1.8075 1.6584 C 0 0 0 0 0 0 0 0 0 5.8534 1.1782 7.7504 C 0 0 0 0 0 0 0 0 0 6.4988 3.2484 2.9412 C 0 0 0 0 0 0 0 0 0 7.6035 -0.4558 7.7571 C 0 0 0 0 0 0 0 0 0 7.4132 3.0679 1.9204 C 0 0 0 0 0 0 0 0 0 6.8410 0.4845 8.4244 C 0 0 0 0 0 0 0 0 0 4.0357 -0.1426 4.8008 H 0 0 0 0 0 0 0 0 0 3.9263 -2.5209 3.3760 H 0 0 0 0 0 0 0 0 0 4.3956 -2.4479 5.1006 H 0 0 0 0 0 0 0 0 0 4.4536 0.9766 2.5425 H 0 0 0 0 0 0 0 0 0 4.7679 -0.6414 1.8705 H 0 0 0 0 0 0 0 0 0 2.1862 0.2489 3.2340 H 0 0 0 0 0 0 0 0 0 2.5005 -1.3691 2.5620 H 0 0 0 0 0 0 0 0 0 7.3947 -4.1099 3.6362 H 0 0 0 0 0 0 0 0 0 5.6983 -4.6168 3.8191 H 0 0 0 0 0 0 0 0 0 7.9033 -0.2563 2.2158 H 0 0 0 0 0 0 0 0 0 4.8599 1.4769 5.8812 H 0 0 0 0 0 0 0 0 0 5.3768 2.3102 4.5005 H 0 0 0 0 0 0 0 0 0 7.9769 -1.4340 5.8932 H 0 0 0 0 0 0 0 0 0 0.9095 -1.3797 0.8737 H 0 0 0 0 0 0 0 0 0 0.3158 0.0279 1.7867 H 0 0 0 0 0 0 0 0 0 1.6427 1.9363 2.0478 H 0 0 0 0 0 0 0 0 0 3.2730 2.0196 1.3389 H 0 0 0 0 0 0 0 0 0 5.2154 -3.8310 1.5173 H 0 0 0 0 0 0 0 0 0 6.9118 -3.3241 1.3344 H 0 0 0 0 0 0 0 0 0 6.5132 -5.0492 1.5174 H 0 0 0 0 0 0 0 0 0 -0.6389 -0.0716 -0.5188 H 0 0 0 0 0 0 0 0 0 1.0076 0.0294 -1.1847 H 0 0 0 0 0 0 0 0 0 2.2643 1.8368 -0.9374 H 0 0 0 0 0 0 0 0 0 1.6867 3.2732 -0.0611 H 0 0 0 0 0 0 0 0 0 8.6287 1.6659 0.8586 H 0 0 0 0 0 0 0 0 0 5.2554 1.9104 8.2726 H 0 0 0 0 0 0 0 0 0 6.1019 4.2324 3.1430 H 0 0 0 0 0 0 0 0 0 8.3721 -1.0009 8.2847 H 0 0 0 0 0 0 0 0 0 7.7315 3.9111 1.3252 H 0 0 0 0 0 0 0 0 0 7.0146 0.6748 9.4733 H 0 0 0 0 0 0 0 0 0 1 9 2 0 2 0 0 2 21 1 0 2 0 0 2 22 1 0 2 0 0 3 7 1 0 2 0 0 3 9 1 0 2 0 0 3 13 1 0 2 0 0 4 12 1 0 2 0 0 4 18 1 0 2 0 0 4 19 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 8 1 0 2 0 0 5 29 1 0 2 0 0 6 9 1 0 2 0 0 6 10 1 0 2 0 0 6 11 1 0 2 0 0 7 30 1 0 2 0 0 7 31 1 0 2 0 0 8 12 1 0 2 0 0 8 32 1 0 2 0 0 8 33 1 0 2 0 0 10 14 2 0 2 0 0 10 16 1 0 2 0 0 11 15 2 0 2 0 0 11 17 1 0 2 0 0 12 34 1 0 2 0 0 12 35 1 0 2 0 0 13 20 1 0 2 0 0 13 36 1 0 2 0 0 13 37 1 0 2 0 0 14 23 1 0 2 0 0 14 38 1 0 2 0 0 15 24 1 0 2 0 0 15 39 1 0 2 0 0 16 25 2 0 2 0 0 16 40 1 0 2 0 0 17 26 2 0 2 0 0 17 41 1 0 2 0 0 18 21 1 0 2 0 0 18 42 1 0 2 0 0 18 43 1 0 2 0 0 19 22 1 0 2 0 0 19 44 1 0 2 0 0 19 45 1 0 2 0 0 20 46 1 0 2 0 0 20 47 1 0 2 0 0 20 48 1 0 2 0 0 21 49 1 0 2 0 0 21 50 1 0 2 0 0 22 51 1 0 2 0 0 22 52 1 0 2 0 0 23 27 2 0 2 0 0 23 53 1 0 2 0 0 24 28 2 0 2 0 0 24 54 1 0 2 0 0 25 27 1 0 2 0 0 25 55 1 0 2 0 0 26 28 1 0 2 0 0 26 56 1 0 2 0 0 27 57 1 0 2 0 0 28 58 1 0 2 0 0 M END > DOXAPRAM > 1137 $$$$ edesign 31 33 0 0 0 0 0 0 0 0 0 -1.4583 3.6031 5.3989 Cl 0 0 0 0 0 0 0 0 0 -0.0252 1.4473 0.0263 O 0 0 0 0 0 0 0 0 0 -1.7273 -1.2741 -0.8851 O 0 0 0 0 0 0 0 0 0 -2.2488 -0.2200 0.9676 N 0 0 0 0 0 0 0 0 0 0.7256 -0.4696 1.1857 N 0 0 0 0 0 0 0 0 0 -0.7914 0.7115 2.6978 C 0 0 0 0 0 0 0 0 0 0.3521 -0.1564 2.3756 C 0 0 0 0 0 0 0 0 0 -2.0033 0.6577 2.0127 C 0 0 0 0 0 0 0 0 0 1.1313 -0.7115 3.5068 C 0 0 0 0 0 0 0 0 0 0.0201 0.0192 0.0010 C 0 0 0 0 0 0 0 0 0 -0.6356 1.6297 3.7477 C 0 0 0 0 0 0 0 0 0 -3.0371 1.5214 2.3808 C 0 0 0 0 0 0 0 0 0 -1.3805 -0.5298 0.0074 C 0 0 0 0 0 0 0 0 0 -1.6658 2.4729 4.0976 C 0 0 0 0 0 0 0 0 0 -2.8694 2.4187 3.4121 C 0 0 0 0 0 0 0 0 0 0.5436 -0.8409 4.7650 C 0 0 0 0 0 0 0 0 0 2.4536 -1.1121 3.3164 C 0 0 0 0 0 0 0 0 0 1.2743 -1.3590 5.8145 C 0 0 0 0 0 0 0 0 0 3.1740 -1.6287 4.3737 C 0 0 0 0 0 0 0 0 0 2.5874 -1.7493 5.6208 C 0 0 0 0 0 0 0 0 0 0.5405 -0.3136 -0.8970 H 0 0 0 0 0 0 0 0 0 -3.1204 -0.6446 0.9359 H 0 0 0 0 0 0 0 0 0 0.3000 1.6751 4.2853 H 0 0 0 0 0 0 0 0 0 -3.9776 1.4856 1.8511 H 0 0 0 0 0 0 0 0 0 -3.6768 3.0813 3.6869 H 0 0 0 0 0 0 0 0 0 -0.4811 -0.5359 4.9176 H 0 0 0 0 0 0 0 0 0 2.9125 -1.0184 2.3432 H 0 0 0 0 0 0 0 0 0 0.8204 -1.4598 6.7893 H 0 0 0 0 0 0 0 0 0 4.1980 -1.9392 4.2275 H 0 0 0 0 0 0 0 0 0 3.1555 -2.1536 6.4455 H 0 0 0 0 0 0 0 0 0 0.8913 1.7559 0.0310 H 0 0 0 0 0 0 0 0 0 1 14 1 0 2 0 0 10 2 1 0 2 0 0 2 31 1 0 2 0 0 3 13 2 0 2 0 0 4 8 1 0 2 0 0 4 13 1 0 2 0 0 4 22 1 0 2 0 0 5 7 2 0 2 0 0 5 10 1 0 2 0 0 6 7 1 0 2 0 0 6 8 2 0 2 0 0 6 11 1 0 2 0 0 7 9 1 0 2 0 0 8 12 1 0 2 0 0 9 16 2 0 2 0 0 9 17 1 0 2 0 0 10 13 1 0 2 0 0 10 21 1 0 2 0 0 11 14 2 0 2 0 0 11 23 1 0 2 0 0 12 15 2 0 2 0 0 12 24 1 0 2 0 0 14 15 1 0 2 0 0 15 25 1 0 2 0 0 16 18 1 0 2 0 0 16 26 1 0 2 0 0 17 19 2 0 2 0 0 17 27 1 0 2 0 0 18 20 2 0 2 0 0 18 28 1 0 2 0 0 19 20 1 0 2 0 0 19 29 1 0 2 0 0 20 30 1 0 2 0 0 M END > OXAZEPAM > 1138 $$$$ edesign 40 41 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -2.0656 -0.1709 1.2420 O 0 0 0 0 0 0 0 0 0 -2.7933 -2.5555 -0.2311 N 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 -1.4157 -2.0577 -0.1212 C 0 0 0 0 0 0 0 0 0 -2.7055 -4.0166 -0.3563 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -4.0075 -4.6500 0.1381 C 0 0 0 0 0 0 0 0 0 -2.4813 -4.3902 -1.8229 C 0 0 0 0 0 0 0 0 0 1.2773 1.8350 -0.0003 C 0 0 0 0 0 0 0 0 0 1.5861 3.2108 0.0042 C 0 0 0 0 0 0 0 0 0 2.9436 3.6171 -0.0061 C 0 0 0 0 0 0 0 0 0 2.2895 0.9173 -0.0092 C 0 0 0 0 0 0 0 0 0 0.5755 4.1848 0.0181 C 0 0 0 0 0 0 0 0 0 3.9554 2.6415 -0.0210 C 0 0 0 0 0 0 0 0 0 3.6219 1.3216 -0.0187 C 0 0 0 0 0 0 0 0 0 3.2521 4.9879 -0.0017 C 0 0 0 0 0 0 0 0 0 0.9114 5.5045 0.0215 C 0 0 0 0 0 0 0 0 0 2.2458 5.9047 0.0123 C 0 0 0 0 0 0 0 0 0 -1.9862 -0.1019 -0.8214 H 0 0 0 0 0 0 0 0 0 -0.9406 -2.4942 0.7573 H 0 0 0 0 0 0 0 0 0 -0.8559 -2.3374 -1.0137 H 0 0 0 0 0 0 0 0 0 -1.8724 -4.3831 0.2435 H 0 0 0 0 0 0 0 0 0 -3.2413 -2.3667 0.6530 H 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 -4.8405 -4.2834 -0.4617 H 0 0 0 0 0 0 0 0 0 -3.9423 -5.7341 0.0452 H 0 0 0 0 0 0 0 0 0 -4.1672 -4.3838 1.1830 H 0 0 0 0 0 0 0 0 0 -3.3143 -4.0236 -2.4227 H 0 0 0 0 0 0 0 0 0 -1.5537 -3.9390 -2.1751 H 0 0 0 0 0 0 0 0 0 -2.4161 -5.4743 -1.9158 H 0 0 0 0 0 0 0 0 0 -1.5464 -0.5720 1.9524 H 0 0 0 0 0 0 0 0 0 2.0529 -0.1364 -0.0084 H 0 0 0 0 0 0 0 0 0 -0.4632 3.8892 0.0256 H 0 0 0 0 0 0 0 0 0 4.9939 2.9380 -0.0289 H 0 0 0 0 0 0 0 0 0 4.4033 0.5761 -0.0252 H 0 0 0 0 0 0 0 0 0 4.2821 5.3125 -0.0090 H 0 0 0 0 0 0 0 0 0 0.1319 6.2519 0.0322 H 0 0 0 0 0 0 0 0 0 2.4854 6.9577 0.0161 H 0 0 0 0 0 0 0 0 0 1 7 1 0 2 0 0 1 10 1 0 2 0 0 4 2 1 0 2 0 0 2 33 1 0 2 0 0 3 5 1 0 2 0 0 3 6 1 0 2 0 0 3 24 1 0 2 0 0 4 5 1 0 2 0 0 4 7 1 0 2 0 0 4 20 1 0 2 0 0 5 21 1 0 2 0 0 5 22 1 0 2 0 0 6 8 1 0 2 0 0 6 9 1 0 2 0 0 6 23 1 0 2 0 0 7 25 1 0 2 0 0 7 26 1 0 2 0 0 8 27 1 0 2 0 0 8 28 1 0 2 0 0 8 29 1 0 2 0 0 9 30 1 0 2 0 0 9 31 1 0 2 0 0 9 32 1 0 2 0 0 10 11 1 0 2 0 0 10 13 2 0 2 0 0 11 12 1 0 2 0 0 11 14 2 0 2 0 0 12 15 1 0 2 0 0 12 17 2 0 2 0 0 13 16 1 0 2 0 0 13 34 1 0 2 0 0 14 18 1 0 2 0 0 14 35 1 0 2 0 0 15 16 2 0 2 0 0 15 36 1 0 2 0 0 16 37 1 0 2 0 0 17 19 1 0 2 0 0 17 38 1 0 2 0 0 18 19 2 0 2 0 0 18 39 1 0 2 0 0 19 40 1 0 2 0 0 M END > PROPRANOLOL > 1139 $$$$ edesign 48 50 0 0 0 0 0 0 0 0999 -0.1000 1.2946 0.0217 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2111 -0.0989 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1854 1.8438 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2896 2.1498 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7703 1.5962 -1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0738 -0.7733 -1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 1.4985 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6645 2.5089 -1.4134 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8188 0.6066 -2.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3953 0.0797 -2.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9886 3.2754 -1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4090 3.5157 -2.8063 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 -0.7849 1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5479 2.7484 0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0406 -2.1474 -1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3610 2.0420 -0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5666 3.3826 -2.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9407 2.2433 -3.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5392 4.4524 -2.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8150 3.2915 0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6316 -2.1688 1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7252 2.9229 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 -2.8459 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1175 1.6184 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0796 3.0616 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0192 1.1726 -3.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5043 -0.2399 -2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2718 -0.5168 -3.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2954 0.9223 -2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7502 2.6890 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8584 4.2295 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8229 -0.2522 2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8308 3.0275 1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2876 -2.6727 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0851 1.7644 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 4.2456 -1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3518 2.8024 -2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 3.7222 -3.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2677 2.3712 -4.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1623 1.4815 -3.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7867 1.9332 -2.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2184 5.3799 -2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8886 4.6629 -3.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3491 4.0092 -2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0933 3.9960 1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9189 -2.7224 2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7260 3.3285 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3502 -3.9252 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 6 1 0 0 0 0 2 13 2 0 0 0 0 3 7 2 0 0 0 0 3 14 1 0 0 0 0 4 8 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 6 15 2 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 21 1 0 0 0 0 13 32 1 0 0 0 0 14 20 2 0 0 0 0 14 33 1 0 0 0 0 15 23 1 0 0 0 0 15 34 1 0 0 0 0 16 22 2 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 M END > TRIMIPRAMINE > 1140 $$$$ edesign 32 33 0 0 0 0 0 0 0 0 0 2.8989 1.9077 -0.0843 Cl 0 0 0 0 0 0 0 0 0 2.2722 0.0461 -1.8561 O 0 0 0 0 0 0 0 0 0 -0.0351 1.4580 0.0471 N 0 0 0 0 0 0 0 0 0 0.4787 0.1283 -0.3079 C 0 0 0 0 0 0 0 0 0 -0.6709 -0.8847 -0.3071 C 0 0 0 0 0 0 0 0 0 -1.6630 -0.5284 -1.4155 C 0 0 0 0 0 0 0 0 0 -0.9820 -0.6499 -2.7797 C 0 0 0 0 0 0 0 0 0 1.0819 0.1702 -1.6945 C 0 0 0 0 0 0 0 0 0 0.1559 0.3720 -2.8735 C 0 0 0 0 0 0 0 0 0 1.5254 -0.2931 0.6911 C 0 0 0 0 0 0 0 0 0 2.6691 0.4678 0.8577 C 0 0 0 0 0 0 0 0 0 1.3405 -1.4364 1.4450 C 0 0 0 0 0 0 0 0 0 -0.5455 1.3603 1.4211 C 0 0 0 0 0 0 0 0 0 3.6294 0.0803 1.7749 C 0 0 0 0 0 0 0 0 0 2.3005 -1.8230 2.3619 C 0 0 0 0 0 0 0 0 0 3.4460 -1.0667 2.5244 C 0 0 0 0 0 0 0 0 0 -0.2743 -1.8848 -0.4820 H 0 0 0 0 0 0 0 0 0 -1.1783 -0.8581 0.6572 H 0 0 0 0 0 0 0 0 0 -2.5134 -1.2089 -1.3731 H 0 0 0 0 0 0 0 0 0 -2.0117 0.4947 -1.2744 H 0 0 0 0 0 0 0 0 0 -0.5781 -1.6556 -2.8961 H 0 0 0 0 0 0 0 0 0 -1.7099 -0.4569 -3.5678 H 0 0 0 0 0 0 0 0 0 0.7071 0.2219 -3.8018 H 0 0 0 0 0 0 0 0 0 -0.2552 1.3811 -2.8477 H 0 0 0 0 0 0 0 0 0 0.7605 2.0778 0.0767 H 0 0 0 0 0 0 0 0 0 0.4459 -2.0279 1.3182 H 0 0 0 0 0 0 0 0 0 -1.4095 0.6961 1.4414 H 0 0 0 0 0 0 0 0 0 0.2340 0.9624 2.0708 H 0 0 0 0 0 0 0 0 0 -0.8397 2.3499 1.7706 H 0 0 0 0 0 0 0 0 0 4.5224 0.6735 1.9051 H 0 0 0 0 0 0 0 0 0 2.1553 -2.7162 2.9514 H 0 0 0 0 0 0 0 0 0 4.1957 -1.3693 3.2404 H 0 0 0 0 0 0 0 0 0 1 11 1 0 2 0 0 2 8 2 0 2 0 0 4 3 1 0 2 0 0 3 13 1 0 2 0 0 3 25 1 0 2 0 0 4 5 1 0 2 0 0 4 8 1 0 2 0 0 4 10 1 0 2 0 0 5 6 1 0 2 0 0 5 17 1 0 2 0 0 5 18 1 0 2 0 0 6 7 1 0 2 0 0 6 19 1 0 2 0 0 6 20 1 0 2 0 0 7 9 1 0 2 0 0 7 21 1 0 2 0 0 7 22 1 0 2 0 0 8 9 1 0 2 0 0 9 23 1 0 2 0 0 9 24 1 0 2 0 0 10 11 1 0 2 0 0 10 12 2 0 2 0 0 11 14 2 0 2 0 0 12 15 1 0 2 0 0 12 26 1 0 2 0 0 13 27 1 0 2 0 0 13 28 1 0 2 0 0 13 29 1 0 2 0 0 14 16 1 0 2 0 0 14 30 1 0 2 0 0 15 16 2 0 2 0 0 15 31 1 0 2 0 0 16 32 1 0 2 0 0 M END > KETAMINE > 1141 $$$$ edesign 61 63 0 0 0 0 0 0 0 0999 1.2841 2.2151 -0.6005 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1997 0.9258 -0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5403 2.7490 -0.1053 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1040 0.3716 -1.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1691 0.2095 -0.8797 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3637 3.2927 -1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2598 3.8868 0.8806 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6270 3.9591 -0.7297 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5541 3.3380 2.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 4.5285 1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5028 4.4164 -1.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2573 5.0853 0.1286 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7626 4.1400 2.8333 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6984 2.1747 2.4048 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2130 5.5976 -1.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 3.6284 -3.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5115 5.6931 0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6877 5.5723 2.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0229 3.5795 3.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0146 5.9939 -2.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1316 6.4776 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3903 4.0193 -4.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5128 5.8415 1.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7992 3.6305 5.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1066 5.2103 -3.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4742 3.2431 -5.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8940 5.6018 -5.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6356 2.1078 -4.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4880 6.8451 -4.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1764 3.2345 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0990 1.9594 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8571 1.1596 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 -0.0039 -2.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4332 -0.4417 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6416 2.4727 -1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7743 4.0255 -1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6296 4.6360 0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3856 5.3259 2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2203 3.7746 1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0350 2.7048 -3.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3063 6.3685 1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1996 4.9117 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5726 6.1315 3.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6022 5.8870 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9359 4.1609 4.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2798 2.5447 3.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5696 6.9183 -2.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1332 6.8051 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5139 7.3483 -0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4339 5.6180 2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5129 6.8892 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4468 5.2092 0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7122 3.0490 5.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 4.6653 5.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2148 3.2134 6.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9862 1.5646 -4.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6105 2.4399 -4.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6707 1.4530 -5.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1316 7.2003 -5.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7048 7.5791 -4.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0807 6.7044 -3.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 6 8 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 37 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 23 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 24 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 25 2 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > BENZQUINAMIDE > DISCONTINUED > 1142 $$$$ edesign 21 22 0 0 0 0 0 0 0 0 0 -0.0177 1.4568 0.0101 O 0 0 0 0 0 0 0 0 0 1.9917 -1.4345 -0.0247 O 0 0 0 0 0 0 0 0 0 2.1086 0.8455 -0.0135 N 0 0 0 0 0 0 0 0 0 1.6514 3.1569 0.0028 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -0.6739 -0.5383 -1.2344 C 0 0 0 0 0 0 0 0 0 1.4827 -0.3311 -0.0139 C 0 0 0 0 0 0 0 0 0 -1.4644 -1.6696 -1.1558 C 0 0 0 0 0 0 0 0 0 -0.5079 0.1061 -2.4460 C 0 0 0 0 0 0 0 0 0 1.2659 1.8529 -0.0001 C 0 0 0 0 0 0 0 0 0 -2.0845 -2.1597 -2.2899 C 0 0 0 0 0 0 0 0 0 -1.1280 -0.3840 -3.5801 C 0 0 0 0 0 0 0 0 0 -1.9143 -1.5183 -3.5026 C 0 0 0 0 0 0 0 0 0 -0.4723 -0.4002 0.8999 H 0 0 0 0 0 0 0 0 0 -1.5974 -2.1707 -0.2083 H 0 0 0 0 0 0 0 0 0 0.1058 0.9926 -2.5065 H 0 0 0 0 0 0 0 0 0 -2.7015 -3.0439 -2.2286 H 0 0 0 0 0 0 0 0 0 -0.9986 0.1197 -4.5267 H 0 0 0 0 0 0 0 0 0 -2.3984 -1.9014 -4.3887 H 0 0 0 0 0 0 0 0 0 0.9833 3.8601 0.0127 H 0 0 0 0 0 0 0 0 0 2.5944 3.3839 -0.0049 H 0 0 0 0 0 0 0 0 0 1 5 1 0 2 0 0 1 10 1 0 2 0 0 2 7 2 0 2 0 0 3 7 1 0 2 0 0 3 10 2 0 2 0 0 4 10 1 0 2 0 0 4 20 1 0 2 0 0 4 21 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 14 1 0 2 0 0 6 8 2 0 2 0 0 6 9 1 0 2 0 0 8 11 1 0 2 0 0 8 15 1 0 2 0 0 9 12 2 0 2 0 0 9 16 1 0 2 0 0 11 13 2 0 2 0 0 11 17 1 0 2 0 0 12 13 1 0 2 0 0 12 18 1 0 2 0 0 13 19 1 0 2 0 0 M END > PEMOLINE > DISCONTINUED > 1143 $$$$ edesign 28 29 0 0 0 0 0 0 0 0 0 0.3489 1.7194 2.7027 Cl 0 0 0 0 0 0 0 0 0 -1.0705 3.7582 1.1224 Cl 0 0 0 0 0 0 0 0 0 0.0922 3.3315 -2.3808 Cl 0 0 0 0 0 0 0 0 0 1.2056 -4.3544 0.5514 Cl 0 0 0 0 0 0 0 0 0 -0.0184 1.5028 0.0103 C 0 0 0 0 0 0 0 0 0 0.2887 0.0337 0.1461 C 0 0 0 0 0 0 0 0 0 1.2651 2.2683 -0.1840 C 0 0 0 0 0 0 0 0 0 -0.7198 1.9964 1.2772 C 0 0 0 0 0 0 0 0 0 -0.5282 -0.7748 0.9143 C 0 0 0 0 0 0 0 0 0 1.3840 -0.5061 -0.5021 C 0 0 0 0 0 0 0 0 0 1.4005 3.1311 -1.2574 C 0 0 0 0 0 0 0 0 0 2.3049 2.1132 0.7128 C 0 0 0 0 0 0 0 0 0 -0.2471 -2.1223 1.0392 C 0 0 0 0 0 0 0 0 0 1.6656 -1.8536 -0.3786 C 0 0 0 0 0 0 0 0 0 2.5789 3.8335 -1.4351 C 0 0 0 0 0 0 0 0 0 3.4823 2.8158 0.5349 C 0 0 0 0 0 0 0 0 0 0.8519 -2.6620 0.3950 C 0 0 0 0 0 0 0 0 0 3.6204 3.6731 -0.5405 C 0 0 0 0 0 0 0 0 0 -0.6690 1.6599 -0.8500 H 0 0 0 0 0 0 0 0 0 -1.6537 1.4505 1.4117 H 0 0 0 0 0 0 0 0 0 -1.3861 -0.3534 1.4171 H 0 0 0 0 0 0 0 0 0 2.0195 0.1252 -1.1054 H 0 0 0 0 0 0 0 0 0 2.1977 1.4432 1.5531 H 0 0 0 0 0 0 0 0 0 -0.8850 -2.7537 1.6399 H 0 0 0 0 0 0 0 0 0 2.5213 -2.2751 -0.8851 H 0 0 0 0 0 0 0 0 0 2.6852 4.5067 -2.2729 H 0 0 0 0 0 0 0 0 0 4.2945 2.6948 1.2365 H 0 0 0 0 0 0 0 0 0 4.5405 4.2214 -0.6792 H 0 0 0 0 0 0 0 0 0 1 8 1 0 2 0 0 2 8 1 0 2 0 0 3 11 1 0 2 0 0 4 17 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 8 1 0 2 0 0 5 19 1 0 2 0 0 6 9 2 0 2 0 0 6 10 1 0 2 0 0 7 11 1 0 2 0 0 7 12 2 0 2 0 0 8 20 1 0 2 0 0 9 13 1 0 2 0 0 9 21 1 0 2 0 0 10 14 2 0 2 0 0 10 22 1 0 2 0 0 11 15 2 0 2 0 0 12 16 1 0 2 0 0 12 23 1 0 2 0 0 13 17 2 0 2 0 0 13 24 1 0 2 0 0 14 17 1 0 2 0 0 14 25 1 0 2 0 0 15 18 1 0 2 0 0 15 26 1 0 2 0 0 16 18 2 0 2 0 0 16 27 1 0 2 0 0 18 28 1 0 2 0 0 M END > MITOTANE > 1144 $$$$ edesign 49 50 0 0 0 0 0 0 0 0999 -0.0585 0.7480 -0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4683 0.1278 0.7076 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6492 -0.6227 0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2604 2.4950 -1.4658 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2824 1.4349 -0.4524 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7668 0.7490 -1.4013 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8693 0.0015 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6030 -1.9943 0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4921 1.8713 0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2051 3.4366 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 3.2202 -1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9843 -2.1069 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3683 0.4132 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7704 -2.7323 0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0331 -0.7422 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2805 -2.6767 1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9235 1.4889 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 4.4842 -2.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0826 5.4649 -1.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6863 2.2969 -1.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7330 1.1089 -0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 6.5125 -2.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0555 0.2018 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7286 2.8942 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 3.9314 -0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5112 4.0805 -2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6743 3.5626 -0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8957 -2.6863 0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3655 -0.3846 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1746 -0.0065 -1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7356 -3.7984 1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9823 -0.2573 0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0971 -2.7508 2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3042 -3.6761 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5163 -2.0968 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9620 1.6853 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8130 1.9004 0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0347 1.9567 0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9502 5.0266 -2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2683 3.9894 -3.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0163 4.9225 -1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 5.9597 -0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5324 1.9341 -2.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6262 2.8464 -1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9603 1.4645 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5013 0.4062 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3375 7.0549 -3.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5561 6.0177 -3.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0542 7.2112 -2.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 13 1 0 0 0 0 5 9 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 14 2 0 0 0 0 8 16 1 0 0 0 0 10 18 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 20 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 12 28 1 0 0 0 0 13 21 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 M END > BUPIVACAINE > 1145 $$$$ edesign 12 11 0 0 0 0 0 0 0 0 0 -1.4089 -2.3365 0.0030 Cl 0 0 0 0 0 0 0 0 0 0.6569 -0.4552 -1.1490 F 0 0 0 0 0 0 0 0 0 0.6787 -0.4675 1.1354 F 0 0 0 0 0 0 0 0 0 -2.0881 -0.0825 1.1639 F 0 0 0 0 0 0 0 0 0 1.9995 1.3624 1.1326 F 0 0 0 0 0 0 0 0 0 1.9777 1.3747 -1.1518 F 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 1.3449 1.8564 -0.0008 C 0 0 0 0 0 0 0 0 0 -1.9605 -0.1726 -0.8702 H 0 0 0 0 0 0 0 0 0 1.3809 2.9458 0.0047 H 0 0 0 0 0 0 0 0 0 9 1 1 0 2 0 0 2 8 1 0 2 0 0 3 8 1 0 2 0 0 9 4 1 0 2 0 0 5 10 1 0 2 0 0 6 10 1 0 2 0 0 7 8 1 0 2 0 0 7 10 1 0 2 0 0 8 9 1 0 2 0 0 9 11 1 0 2 0 0 10 12 1 0 2 0 0 M END > ENFLURANE > 1146 $$$$ edesign 44 46 0 0 0 0 0 0 0 0 0 -0.0173 1.4232 0.0099 O 0 0 0 0 0 0 0 0 0 4.1627 -1.7798 0.8004 O 0 0 0 0 0 0 0 0 0 2.0702 -0.0713 1.3121 N 0 0 0 0 0 0 0 0 0 8.1616 -1.2728 2.9076 N 0 0 0 0 0 0 0 0 0 4.1174 -0.2414 2.6453 C 0 0 0 0 0 0 0 0 0 4.6601 -0.5160 4.0514 C 0 0 0 0 0 0 0 0 0 2.6019 -0.4504 2.6280 C 0 0 0 0 0 0 0 0 0 6.1586 -0.2079 4.1240 C 0 0 0 0 0 0 0 0 0 6.2183 -1.4094 1.8827 C 0 0 0 0 0 0 0 0 0 6.8709 -0.9430 3.0177 C 0 0 0 0 0 0 0 0 0 4.7797 -1.2115 1.6773 C 0 0 0 0 0 0 0 0 0 7.2228 -2.0610 1.0612 C 0 0 0 0 0 0 0 0 0 0.6715 -0.5183 1.2772 C 0 0 0 0 0 0 0 0 0 2.0444 1.3969 1.2743 C 0 0 0 0 0 0 0 0 0 8.3849 -1.9457 1.7365 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.3406 1.8632 -0.0007 C 0 0 0 0 0 0 0 0 0 7.0103 -2.7299 -0.2724 C 0 0 0 0 0 0 0 0 0 9.7185 -2.4739 1.2744 C 0 0 0 0 0 0 0 0 0 7.2023 -1.7060 -1.3929 C 0 0 0 0 0 0 0 0 0 4.3500 0.7833 2.3556 H 0 0 0 0 0 0 0 0 0 4.1299 0.1098 4.7692 H 0 0 0 0 0 0 0 0 0 4.4968 -1.5644 4.3008 H 0 0 0 0 0 0 0 0 0 2.1410 0.1683 3.3980 H 0 0 0 0 0 0 0 0 0 2.3775 -1.4992 2.8221 H 0 0 0 0 0 0 0 0 0 6.3158 0.8645 4.0086 H 0 0 0 0 0 0 0 0 0 6.5507 -0.5324 5.0879 H 0 0 0 0 0 0 0 0 0 0.6380 -1.6077 1.2909 H 0 0 0 0 0 0 0 0 0 0.1436 -0.1279 2.1472 H 0 0 0 0 0 0 0 0 0 1.5063 1.7731 2.1444 H 0 0 0 0 0 0 0 0 0 3.0653 1.7785 1.2859 H 0 0 0 0 0 0 0 0 0 8.8446 -1.0614 3.5632 H 0 0 0 0 0 0 0 0 0 -1.0197 -0.3802 -0.0481 H 0 0 0 0 0 0 0 0 0 0.5595 -0.3543 -0.8667 H 0 0 0 0 0 0 0 0 0 1.8501 1.4461 -0.8694 H 0 0 0 0 0 0 0 0 0 1.3686 2.9516 -0.0530 H 0 0 0 0 0 0 0 0 0 7.7311 -3.5388 -0.3920 H 0 0 0 0 0 0 0 0 0 5.9992 -3.1343 -0.3190 H 0 0 0 0 0 0 0 0 0 9.8519 -3.4925 1.6389 H 0 0 0 0 0 0 0 0 0 9.7530 -2.4704 0.1850 H 0 0 0 0 0 0 0 0 0 10.5152 -1.8410 1.6652 H 0 0 0 0 0 0 0 0 0 6.4816 -0.8970 -1.2732 H 0 0 0 0 0 0 0 0 0 8.2134 -1.3016 -1.3462 H 0 0 0 0 0 0 0 0 0 7.0486 -2.1898 -2.3575 H 0 0 0 0 0 0 0 0 0 1 16 1 0 2 0 0 1 17 1 0 2 0 0 2 11 2 0 2 0 0 3 7 1 0 2 0 0 3 13 1 0 2 0 0 3 14 1 0 2 0 0 4 10 1 0 2 0 0 4 15 1 0 2 0 0 4 32 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 11 1 0 2 0 0 5 21 1 0 2 0 0 6 8 1 0 2 0 0 6 22 1 0 2 0 0 6 23 1 0 2 0 0 7 24 1 0 2 0 0 7 25 1 0 2 0 0 8 10 1 0 2 0 0 8 26 1 0 2 0 0 8 27 1 0 2 0 0 9 10 2 0 2 0 0 9 11 1 0 2 0 0 9 12 1 0 2 0 0 12 15 2 0 2 0 0 12 18 1 0 2 0 0 13 16 1 0 2 0 0 13 28 1 0 2 0 0 13 29 1 0 2 0 0 14 17 1 0 2 0 0 14 30 1 0 2 0 0 14 31 1 0 2 0 0 15 19 1 0 2 0 0 16 33 1 0 2 0 0 16 34 1 0 2 0 0 17 35 1 0 2 0 0 17 36 1 0 2 0 0 18 20 1 0 2 0 0 18 37 1 0 2 0 0 18 38 1 0 2 0 0 19 39 1 0 2 0 0 19 40 1 0 2 0 0 19 41 1 0 2 0 0 20 42 1 0 2 0 0 20 43 1 0 2 0 0 20 44 1 0 2 0 0 M END > MOLINDONE > DISCONTINUED > 1147 $$$$ edesign 33 36 0 0 0 0 0 0 0 0 0 3.0229 -2.0493 4.7758 Cl 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -1.3697 -0.5265 0.0123 N 0 0 0 0 0 0 0 0 0 -2.7749 -1.7764 -1.1926 N 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0.6390 -0.5056 -1.2683 C 0 0 0 0 0 0 0 0 0 -1.5722 -1.2713 -1.1217 C 0 0 0 0 0 0 0 0 0 -2.6019 -0.5336 0.8185 C 0 0 0 0 0 0 0 0 0 -0.3217 -1.2653 -1.9309 C 0 0 0 0 0 0 0 0 0 0.7599 -0.5171 1.1993 C 0 0 0 0 0 0 0 0 0 -3.5663 -1.3929 -0.0201 C 0 0 0 0 0 0 0 0 0 1.8929 -0.3437 -1.8154 C 0 0 0 0 0 0 0 0 0 -0.0086 -1.8619 -3.1516 C 0 0 0 0 0 0 0 0 0 1.7806 0.2378 1.7465 C 0 0 0 0 0 0 0 0 0 0.4302 -1.7399 1.7536 C 0 0 0 0 0 0 0 0 0 2.1991 -0.9381 -3.0279 C 0 0 0 0 0 0 0 0 0 1.2505 -1.6943 -3.6924 C 0 0 0 0 0 0 0 0 0 2.4759 -0.2323 2.8446 C 0 0 0 0 0 0 0 0 0 1.1243 -2.2106 2.8523 C 0 0 0 0 0 0 0 0 0 2.1500 -1.4583 3.3965 C 0 0 0 0 0 0 0 0 0 -2.4231 -0.9933 1.7905 H 0 0 0 0 0 0 0 0 0 -2.9907 0.4779 0.9357 H 0 0 0 0 0 0 0 0 0 -4.4370 -0.8103 -0.3210 H 0 0 0 0 0 0 0 0 0 -3.8720 -2.2767 0.5399 H 0 0 0 0 0 0 0 0 0 2.6359 0.2463 -1.2994 H 0 0 0 0 0 0 0 0 0 -0.7479 -2.4530 -3.6717 H 0 0 0 0 0 0 0 0 0 0.9045 1.7168 0.0026 H 0 0 0 0 0 0 0 0 0 2.0349 1.1949 1.3155 H 0 0 0 0 0 0 0 0 0 -0.3700 -2.3274 1.3283 H 0 0 0 0 0 0 0 0 0 3.1823 -0.8109 -3.4563 H 0 0 0 0 0 0 0 0 0 1.4958 -2.1556 -4.6376 H 0 0 0 0 0 0 0 0 0 3.2738 0.3573 3.2715 H 0 0 0 0 0 0 0 0 0 0.8667 -3.1659 3.2852 H 0 0 0 0 0 0 0 0 0 1 20 1 0 2 0 0 5 2 1 0 2 0 0 2 27 1 0 2 0 0 3 5 1 0 2 0 0 3 7 1 0 2 0 0 3 8 1 0 2 0 0 4 7 2 0 2 0 0 4 11 1 0 2 0 0 5 6 1 0 2 0 0 5 10 1 0 2 0 0 6 9 1 0 2 0 0 6 12 2 0 2 0 0 7 9 1 0 2 0 0 8 11 1 0 2 0 0 8 21 1 0 2 0 0 8 22 1 0 2 0 0 9 13 2 0 2 0 0 10 14 2 0 2 0 0 10 15 1 0 2 0 0 11 23 1 0 2 0 0 11 24 1 0 2 0 0 12 16 1 0 2 0 0 12 25 1 0 2 0 0 13 17 1 0 2 0 0 13 26 1 0 2 0 0 14 18 1 0 2 0 0 14 28 1 0 2 0 0 15 19 2 0 2 0 0 15 29 1 0 2 0 0 16 17 2 0 2 0 0 16 30 1 0 2 0 0 17 31 1 0 2 0 0 18 20 2 0 2 0 0 18 32 1 0 2 0 0 19 20 1 0 2 0 0 19 33 1 0 2 0 0 M END > MAZINDOL > DISCONTINUED > 1148 $$$$ edesign 40 42 0 0 0 0 0 0 0 0 0 -0.5688 4.4287 0.6218 Cl 0 0 0 0 0 0 0 0 0 -0.0172 1.4168 0.0098 S 0 0 0 0 0 0 0 0 0 -2.2665 -0.8864 4.3241 O 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 1.1303 2.2549 0.0034 O 0 0 0 0 0 0 0 0 0 -3.5782 0.6365 5.2825 N 0 0 0 0 0 0 0 0 0 -3.1194 2.9510 4.8180 N 0 0 0 0 0 0 0 0 0 -0.9070 1.8620 -1.3139 N 0 0 0 0 0 0 0 0 0 -4.1225 1.9940 5.3009 C 0 0 0 0 0 0 0 0 0 -2.3841 2.6260 3.6836 C 0 0 0 0 0 0 0 0 0 -2.1372 1.2656 3.4220 C 0 0 0 0 0 0 0 0 0 -2.6595 0.2637 4.3675 C 0 0 0 0 0 0 0 0 0 -4.0141 -0.2907 6.2345 C 0 0 0 0 0 0 0 0 0 -5.3576 2.0569 4.4001 C 0 0 0 0 0 0 0 0 0 -1.4113 0.8984 2.2917 C 0 0 0 0 0 0 0 0 0 -1.9001 3.5939 2.8223 C 0 0 0 0 0 0 0 0 0 -0.9369 1.8752 1.4412 C 0 0 0 0 0 0 0 0 0 -3.3479 -0.4080 7.4478 C 0 0 0 0 0 0 0 0 0 -1.1778 3.2158 1.7043 C 0 0 0 0 0 0 0 0 0 -5.1174 -1.0919 5.9713 C 0 0 0 0 0 0 0 0 0 -3.7808 -1.3245 8.3856 C 0 0 0 0 0 0 0 0 0 -2.1537 0.4635 7.7400 C 0 0 0 0 0 0 0 0 0 -5.5453 -2.0067 6.9137 C 0 0 0 0 0 0 0 0 0 -4.8762 -2.1253 8.1179 C 0 0 0 0 0 0 0 0 0 -4.4085 2.2544 6.3200 H 0 0 0 0 0 0 0 0 0 -2.9732 3.7914 5.2798 H 0 0 0 0 0 0 0 0 0 -6.1097 1.3576 4.7654 H 0 0 0 0 0 0 0 0 0 -5.7651 3.0678 4.4122 H 0 0 0 0 0 0 0 0 0 -5.0780 1.7900 3.3809 H 0 0 0 0 0 0 0 0 0 -1.2207 -0.1440 2.0828 H 0 0 0 0 0 0 0 0 0 -2.0852 4.6392 3.0212 H 0 0 0 0 0 0 0 0 0 -5.6404 -0.9997 5.0309 H 0 0 0 0 0 0 0 0 0 -3.2633 -1.4162 9.3291 H 0 0 0 0 0 0 0 0 0 -2.4848 1.3848 8.2192 H 0 0 0 0 0 0 0 0 0 -1.4710 -0.0665 8.4042 H 0 0 0 0 0 0 0 0 0 -1.6415 0.7024 6.8080 H 0 0 0 0 0 0 0 0 0 -6.4032 -2.6301 6.7096 H 0 0 0 0 0 0 0 0 0 -5.2126 -2.8415 8.8529 H 0 0 0 0 0 0 0 0 0 -1.7685 2.2921 -1.1969 H 0 0 0 0 0 0 0 0 0 -0.5667 1.6926 -2.2064 H 0 0 0 0 0 0 0 0 0 1 19 1 0 2 0 0 2 4 2 0 2 0 0 2 5 2 0 2 0 0 2 8 1 0 2 0 0 2 17 1 0 2 0 0 3 12 2 0 2 0 0 6 9 1 0 2 0 0 6 12 1 0 2 0 0 6 13 1 0 2 0 0 7 9 1 0 2 0 0 7 10 1 0 2 0 0 7 26 1 0 2 0 0 8 39 1 0 2 0 0 8 40 1 0 2 0 0 9 14 1 0 2 0 0 9 25 1 0 2 0 0 10 11 1 0 2 0 0 10 16 2 0 2 0 0 11 12 1 0 2 0 0 11 15 2 0 2 0 0 13 18 1 0 2 0 0 13 20 2 0 2 0 0 14 27 1 0 2 0 0 14 28 1 0 2 0 0 14 29 1 0 2 0 0 15 17 1 0 2 0 0 15 30 1 0 2 0 0 16 19 1 0 2 0 0 16 31 1 0 2 0 0 17 19 2 0 2 0 0 18 21 2 0 2 0 0 18 22 1 0 2 0 0 20 23 1 0 2 0 0 20 32 1 0 2 0 0 21 24 1 0 2 0 0 21 33 1 0 2 0 0 22 34 1 0 2 0 0 22 35 1 0 2 0 0 22 36 1 0 2 0 0 23 24 2 0 2 0 0 23 37 1 0 2 0 0 24 38 1 0 2 0 0 M END > METOLAZONE > 1149 $$$$ edesign 54 55 0 0 0 0 0 0 0 0999 -0.1924 0.1255 1.4916 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3148 -1.2300 1.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9719 0.9630 0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1554 1.9034 1.5463 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9700 1.2256 2.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8097 0.8206 2.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2291 -0.0391 0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5600 0.3786 3.8946 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1875 -1.5956 3.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9098 -2.0360 1.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7601 3.2917 1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1462 1.9516 2.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0776 0.9553 4.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6265 1.9175 2.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4247 -0.6741 0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9867 0.4501 -0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 3.4363 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4713 2.4892 2.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6409 2.8721 3.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5521 3.6572 2.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 2.0531 4.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1891 2.5500 3.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9376 0.2991 -1.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3755 -0.8251 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1307 -0.3413 -1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 0.4230 0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5932 1.9125 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5045 1.8572 2.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2671 0.2784 2.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0116 -1.7436 0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2363 -2.9085 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5899 3.9585 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2975 0.9485 3.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 0.5649 5.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8237 2.2776 1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6157 -1.0526 1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0545 0.9504 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 2.8405 -0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1883 4.4837 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2201 3.0878 -0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 3.5250 1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2317 2.4380 2.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7844 1.8876 1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5371 3.8860 3.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6729 2.5171 4.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3527 2.8689 4.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8129 3.5489 3.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2622 4.6891 1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 2.9941 1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3292 2.5207 5.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8346 3.4066 3.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7485 0.6819 -2.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3095 -1.3215 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8736 -0.4592 -2.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 9 2 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 11 32 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 33 1 0 0 0 0 13 21 2 0 0 0 0 13 34 1 0 0 0 0 14 22 2 0 0 0 0 14 35 1 0 0 0 0 15 24 1 0 0 0 0 15 36 1 0 0 0 0 16 23 2 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 M END > DISOPYRAMIDE > 1150 $$$$ edesign 39 41 0 0 0 0 0 0 0 0999 2.2301 1.4611 0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1347 1.1360 0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2243 -0.2410 0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4091 2.6109 -1.8891 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3811 2.9149 -2.7111 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2941 1.9270 0.1774 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6779 5.4477 2.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5243 4.9347 1.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5447 2.0035 -2.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8401 -0.9668 1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 1.7854 1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6639 6.7031 2.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2162 1.9530 -1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 3.2636 0.6799 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8163 4.1248 -2.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5831 3.9567 -2.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5394 3.5671 1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3576 5.6761 1.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9938 -0.3157 1.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4964 7.4446 2.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6722 -1.0572 0.3293 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1411 4.5137 2.3739 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0860 1.0599 1.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3431 6.9303 2.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4778 9.0199 3.7132 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3323 -1.2265 2.3591 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7302 0.9397 -2.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7707 -2.0415 1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0895 2.8600 1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5641 7.1039 3.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3272 2.5027 -1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1621 0.9322 -1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2716 5.0686 -2.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8679 4.7340 -1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2618 3.5523 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8196 2.8242 1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4573 5.2751 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9908 1.5672 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4315 7.5094 2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 11 2 0 0 0 0 3 10 2 0 0 0 0 3 21 1 0 0 0 0 4 13 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 5 9 2 0 0 0 0 5 15 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 7 22 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 27 1 0 0 0 0 10 19 1 0 0 0 0 10 28 1 0 0 0 0 11 23 1 0 0 0 0 11 29 1 0 0 0 0 12 20 2 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 24 2 0 0 0 0 18 37 1 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > MICONAZOLE > 1151 $$$$ edesign 33 33 0 0 0 0 0 0 0 0 0 -0.0161 1.3381 0.0094 O 0 0 0 0 0 0 0 0 0 1.0565 -0.5939 -0.0112 O 0 0 0 0 0 0 0 0 0 -1.2922 -7.1830 -0.7453 C 0 0 0 0 0 0 0 0 0 -0.1601 -6.4417 -0.0312 C 0 0 0 0 0 0 0 0 0 -0.4556 -4.9640 -0.0204 C 0 0 0 0 0 0 0 0 0 -0.9972 -2.2530 -0.0005 C 0 0 0 0 0 0 0 0 0 -1.2926 -0.7753 0.0102 C 0 0 0 0 0 0 0 0 0 -1.3261 -6.7662 -2.2170 C 0 0 0 0 0 0 0 0 0 -1.0555 -8.6914 -0.6476 C 0 0 0 0 0 0 0 0 0 -1.1677 -4.4092 1.0264 C 0 0 0 0 0 0 0 0 0 -0.0087 -4.1623 -1.0541 C 0 0 0 0 0 0 0 0 0 -1.4387 -3.0537 1.0362 C 0 0 0 0 0 0 0 0 0 -0.2797 -2.8068 -1.0443 C 0 0 0 0 0 0 0 0 0 -2.1118 -0.4099 -1.2293 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -2.2434 -6.9333 -0.2750 H 0 0 0 0 0 0 0 0 0 -0.0788 -6.8035 0.9938 H 0 0 0 0 0 0 0 0 0 0.7787 -6.6208 -0.5553 H 0 0 0 0 0 0 0 0 0 -1.8592 -0.5245 0.9070 H 0 0 0 0 0 0 0 0 0 -0.3750 -7.0159 -2.6873 H 0 0 0 0 0 0 0 0 0 -2.1326 -7.2943 -2.7257 H 0 0 0 0 0 0 0 0 0 -1.4947 -5.6916 -2.2866 H 0 0 0 0 0 0 0 0 0 -1.0314 -8.9883 0.4009 H 0 0 0 0 0 0 0 0 0 -1.8620 -9.2194 -1.1563 H 0 0 0 0 0 0 0 0 0 -0.1044 -8.9410 -1.1179 H 0 0 0 0 0 0 0 0 0 -1.5133 -5.0348 1.8360 H 0 0 0 0 0 0 0 0 0 0.5518 -4.5950 -1.8696 H 0 0 0 0 0 0 0 0 0 -1.9993 -2.6210 1.8517 H 0 0 0 0 0 0 0 0 0 0.0653 -2.1813 -1.8542 H 0 0 0 0 0 0 0 0 0 -1.5452 -0.6606 -2.1261 H 0 0 0 0 0 0 0 0 0 -3.0482 -0.9677 -1.2233 H 0 0 0 0 0 0 0 0 0 -2.3254 0.6589 -1.2215 H 0 0 0 0 0 0 0 0 0 0.8146 1.8329 0.0041 H 0 0 0 0 0 0 0 0 0 1 15 1 0 2 0 0 1 33 1 0 2 0 0 2 15 2 0 2 0 0 3 4 1 0 2 0 0 3 8 1 0 2 0 0 3 9 1 0 2 0 0 3 16 1 0 2 0 0 4 5 1 0 2 0 0 4 17 1 0 2 0 0 4 18 1 0 2 0 0 5 10 2 0 2 0 0 5 11 1 0 2 0 0 6 7 1 0 2 0 0 6 12 2 0 2 0 0 6 13 1 0 2 0 0 7 14 1 0 2 0 0 7 15 1 0 2 0 0 7 19 1 0 2 0 0 8 20 1 0 2 0 0 8 21 1 0 2 0 0 8 22 1 0 2 0 0 9 23 1 0 2 0 0 9 24 1 0 2 0 0 9 25 1 0 2 0 0 10 12 1 0 2 0 0 10 26 1 0 2 0 0 11 13 2 0 2 0 0 11 27 1 0 2 0 0 12 28 1 0 2 0 0 13 29 1 0 2 0 0 14 30 1 0 2 0 0 14 31 1 0 2 0 0 14 32 1 0 2 0 0 M END > IBUPROFEN > 1152 $$$$ edesign 67 70 0 0 0 0 0 0 0 0999 -0.2671 0.2915 -0.9945 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2487 -0.8670 -1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0507 -0.2270 -0.8031 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2881 1.1706 -2.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1443 -1.7865 -0.0409 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 2.1957 -2.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6253 0.9645 -3.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8454 -1.1484 1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9157 -2.9859 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 3.0091 -3.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3033 2.6472 -1.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6159 1.7672 -4.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3399 -1.0607 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 -4.0181 0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3225 3.9989 -3.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3091 2.7849 -4.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9664 3.7354 -2.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7199 2.1917 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7737 1.4922 -5.6258 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0636 -0.3559 1.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4881 -5.3151 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6646 4.9685 -4.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0291 4.3457 -1.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7747 2.8071 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5698 -0.3571 1.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3676 -6.3472 1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7632 5.2964 -5.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4272 3.8799 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2783 5.5012 -6.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3859 5.4110 -5.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7518 4.6413 0.7123 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 5.8084 -7.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 5.7187 -6.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0635 5.9145 -7.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0016 6.3012 -8.7314 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5576 0.8765 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2646 -0.4764 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0097 -1.4007 -2.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2684 -0.7366 -1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 0.1721 -3.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6992 -1.7402 1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4472 -0.1455 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9634 -2.7172 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5264 -3.4092 -1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4840 -0.4959 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7448 -2.0652 0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7423 -4.2170 0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2689 -3.6306 1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3127 3.4071 -5.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2173 1.3568 0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8608 -0.8807 2.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7090 0.6720 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5411 -5.1162 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0145 -5.7025 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5990 5.4983 -4.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5406 5.1818 -1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0943 2.4502 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7727 0.1678 0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9244 -1.3849 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0854 0.1451 2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3146 -6.5461 1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8412 -5.9597 2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8612 -7.2712 1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3405 5.4185 -6.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0183 5.2590 -4.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8224 5.9664 -8.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5163 5.8075 -5.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 36 1 0 0 0 0 2 5 1 0 0 0 0 2 37 1 0 0 0 0 2 38 1 0 0 0 0 3 39 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 40 1 0 0 0 0 8 13 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 14 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 21 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 1 0 0 0 0 15 22 2 0 0 0 0 16 49 1 0 0 0 0 17 23 2 0 0 0 0 18 24 1 0 0 0 0 18 50 1 0 0 0 0 20 25 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 26 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 27 1 0 0 0 0 22 55 1 0 0 0 0 23 28 1 0 0 0 0 23 56 1 0 0 0 0 24 28 2 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 64 1 0 0 0 0 30 33 2 0 0 0 0 30 65 1 0 0 0 0 32 34 2 0 0 0 0 32 66 1 0 0 0 0 33 34 1 0 0 0 0 33 67 1 0 0 0 0 34 35 1 0 0 0 0 M END > LUMEFANTRINE > 1153 $$$$ edesign 31 33 0 0 0 0 0 0 0 0 0 2.6252 -6.0050 0.8843 Cl 0 0 0 0 0 0 0 0 0 -0.6416 -3.5222 -3.2926 Cl 0 0 0 0 0 0 0 0 0 -0.2420 1.4027 -0.1082 O 0 0 0 0 0 0 0 0 0 -2.4516 0.0513 -0.0621 O 0 0 0 0 0 0 0 0 0 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-5.4876 H 0 0 0 0 0 0 0 0 0 4.5156 -1.6107 -4.2918 H 0 0 0 0 0 0 0 0 0 3.4008 -3.0761 -5.9230 H 0 0 0 0 0 0 0 0 0 0.6522 1.7682 -0.1527 H 0 0 0 0 0 0 0 0 0 1 15 1 0 2 0 0 2 17 1 0 2 0 0 11 3 1 0 2 0 0 3 31 1 0 2 0 0 4 13 2 0 2 0 0 5 9 1 0 2 0 0 5 13 1 0 2 0 0 5 23 1 0 2 0 0 6 8 2 0 2 0 0 6 11 1 0 2 0 0 7 8 1 0 2 0 0 7 9 2 0 2 0 0 7 12 1 0 2 0 0 8 10 1 0 2 0 0 9 14 1 0 2 0 0 10 17 1 0 2 0 0 10 18 2 0 2 0 0 11 13 1 0 2 0 0 11 22 1 0 2 0 0 12 15 2 0 2 0 0 12 24 1 0 2 0 0 14 16 2 0 2 0 0 14 25 1 0 2 0 0 15 16 1 0 2 0 0 16 26 1 0 2 0 0 17 19 2 0 2 0 0 18 20 1 0 2 0 0 18 27 1 0 2 0 0 19 21 1 0 2 0 0 19 28 1 0 2 0 0 20 21 2 0 2 0 0 20 29 1 0 2 0 0 21 30 1 0 2 0 0 M END > LORAZEPAM > 1154 $$$$ edesign 45 46 0 0 0 0 0 0 0 0999 -0.0168 1.3873 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 2.0934 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6386 5.3742 4.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 -0.6774 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5107 6.7490 4.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 1.4154 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4109 4.5021 4.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2028 2.0527 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6415 7.5514 4.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3989 0.0331 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3914 3.1882 1.4091 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1654 -0.7015 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9838 5.1032 2.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5182 8.9044 4.3725 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0209 5.5945 4.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8927 4.7973 4.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0827 4.1767 2.8787 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7680 3.3967 2.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8980 6.9704 4.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1284 2.4381 1.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6758 2.1850 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2078 3.3308 2.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1636 3.1733 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2304 -1.7573 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5313 7.1990 4.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5971 3.5770 4.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5705 5.0282 4.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4422 2.1844 0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3421 -0.4929 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1853 4.0986 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 -0.8399 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4375 9.2018 5.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9992 5.1416 4.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9909 3.7220 4.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9851 3.9614 3.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8939 2.4310 3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7797 7.5928 4.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2754 1.4848 1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3666 3.0152 1.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4376 1.6079 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5288 3.1383 -0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3066 2.4043 2.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9739 3.0990 1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1444 3.8865 2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 2 13 1 0 0 0 0 3 7 2 0 0 0 0 3 24 1 0 0 0 0 4 8 1 0 0 0 0 4 6 2 0 0 0 0 4 17 1 0 0 0 0 5 11 2 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 8 18 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 10 20 2 0 0 0 0 11 30 1 0 0 0 0 12 21 1 0 0 0 0 12 19 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > DOBUTAMINE > 1155 $$$$ edesign 26 26 0 0 0 0 0 0 0 0 0 -6.1378 -5.3436 -0.4615 Cl 0 0 0 0 0 0 0 0 0 -0.0161 1.3381 0.0094 O 0 0 0 0 0 0 0 0 0 1.0565 -0.5939 -0.0112 O 0 0 0 0 0 0 0 0 0 0.1121 -4.0768 1.2371 N 0 0 0 0 0 0 0 0 0 -0.9927 -2.2755 -0.0007 C 0 0 0 0 0 0 0 0 0 -2.2833 -3.0450 -0.1163 C 0 0 0 0 0 0 0 0 0 -1.2926 -0.7753 0.0102 C 0 0 0 0 0 0 0 0 0 -0.2825 -2.6631 1.2979 C 0 0 0 0 0 0 0 0 0 -2.4905 -3.8891 -1.1913 C 0 0 0 0 0 0 0 0 0 -3.2571 -2.9108 0.8556 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -3.6739 -4.5951 -1.2979 C 0 0 0 0 0 0 0 0 0 -4.4406 -3.6170 0.7506 C 0 0 0 0 0 0 0 0 0 -4.6511 -4.4572 -0.3283 C 0 0 0 0 0 0 0 0 0 -0.3515 -2.5117 -0.8499 H 0 0 0 0 0 0 0 0 0 -1.8762 -0.5150 -0.8728 H 0 0 0 0 0 0 0 0 0 -1.8592 -0.5245 0.9070 H 0 0 0 0 0 0 0 0 0 -0.9568 -2.5100 2.1405 H 0 0 0 0 0 0 0 0 0 0.6051 -2.0434 1.4255 H 0 0 0 0 0 0 0 0 0 -1.7276 -3.9966 -1.9482 H 0 0 0 0 0 0 0 0 0 -3.0930 -2.2544 1.6973 H 0 0 0 0 0 0 0 0 0 0.8111 -4.1519 0.5133 H 0 0 0 0 0 0 0 0 0 0.5740 -4.2867 2.1092 H 0 0 0 0 0 0 0 0 0 -3.8360 -5.2539 -2.1382 H 0 0 0 0 0 0 0 0 0 -5.2014 -3.5121 1.5099 H 0 0 0 0 0 0 0 0 0 0.8146 1.8329 0.0041 H 0 0 0 0 0 0 0 0 0 1 14 1 0 2 0 0 2 11 1 0 2 0 0 2 26 1 0 2 0 0 3 11 2 0 2 0 0 4 8 1 0 2 0 0 4 22 1 0 2 0 0 4 23 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 8 1 0 2 0 0 5 15 1 0 2 0 0 6 9 2 0 2 0 0 6 10 1 0 2 0 0 7 11 1 0 2 0 0 7 16 1 0 2 0 0 7 17 1 0 2 0 0 8 18 1 0 2 0 0 8 19 1 0 2 0 0 9 12 1 0 2 0 0 9 20 1 0 2 0 0 10 13 2 0 2 0 0 10 21 1 0 2 0 0 12 14 2 0 2 0 0 12 24 1 0 2 0 0 13 14 1 0 2 0 0 13 25 1 0 2 0 0 M END > BACLOFEN > 1156 $$$$ edesign 34 36 0 0 0 0 0 0 0 0 0 2.1081 -6.2796 0.6766 Cl 0 0 0 0 0 0 0 0 0 0.0376 1.4266 0.0398 O 0 0 0 0 0 0 0 0 0 -2.2977 0.3088 -0.0524 O 0 0 0 0 0 0 0 0 0 -1.6814 -1.7955 0.0356 N 0 0 0 0 0 0 0 0 0 0.7101 -0.4765 -1.1877 N 0 0 0 0 0 0 0 0 0 -0.7507 -2.8172 0.1492 C 0 0 0 0 0 0 0 0 0 0.4706 -2.8176 -0.5213 C 0 0 0 0 0 0 0 0 0 0.8962 -1.7286 -1.4139 C 0 0 0 0 0 0 0 0 0 0.0283 -0.0022 0.0160 C 0 0 0 0 0 0 0 0 0 -1.3924 -0.4967 -0.0020 C 0 0 0 0 0 0 0 0 0 1.5916 -2.1024 -2.6675 C 0 0 0 0 0 0 0 0 0 1.3488 -3.8986 -0.3491 C 0 0 0 0 0 0 0 0 0 -1.0749 -3.8901 0.9822 C 0 0 0 0 0 0 0 0 0 -3.0932 -2.1758 -0.0562 C 0 0 0 0 0 0 0 0 0 1.0119 -4.9487 0.4746 C 0 0 0 0 0 0 0 0 0 -0.2025 -4.9436 1.1430 C 0 0 0 0 0 0 0 0 0 1.4049 -3.3689 -3.2209 C 0 0 0 0 0 0 0 0 0 2.4311 -1.1871 -3.3022 C 0 0 0 0 0 0 0 0 0 2.0549 -3.7110 -4.3889 C 0 0 0 0 0 0 0 0 0 3.0756 -1.5410 -4.4698 C 0 0 0 0 0 0 0 0 0 2.8908 -2.8008 -5.0108 C 0 0 0 0 0 0 0 0 0 0.5387 -0.3854 0.8996 H 0 0 0 0 0 0 0 0 0 2.2964 -3.9068 -0.8672 H 0 0 0 0 0 0 0 0 0 -2.0194 -3.8936 1.5061 H 0 0 0 0 0 0 0 0 0 -3.5215 -2.2273 0.9448 H 0 0 0 0 0 0 0 0 0 -3.6321 -1.4327 -0.6442 H 0 0 0 0 0 0 0 0 0 -3.1766 -3.1501 -0.5377 H 0 0 0 0 0 0 0 0 0 -0.4652 -5.7672 1.7902 H 0 0 0 0 0 0 0 0 0 0.7531 -4.0806 -2.7359 H 0 0 0 0 0 0 0 0 0 2.5761 -0.2033 -2.8809 H 0 0 0 0 0 0 0 0 0 1.9111 -4.6915 -4.8184 H 0 0 0 0 0 0 0 0 0 3.7259 -0.8331 -4.9622 H 0 0 0 0 0 0 0 0 0 0.9652 1.7000 0.0413 H 0 0 0 0 0 0 0 0 0 3.3980 -3.0734 -5.9245 H 0 0 0 0 0 0 0 0 0 1 15 1 0 2 0 0 9 2 1 0 2 0 0 2 33 1 0 2 0 0 3 10 2 0 2 0 0 4 6 1 0 2 0 0 4 10 1 0 2 0 0 4 14 1 0 2 0 0 5 8 2 0 2 0 0 5 9 1 0 2 0 0 6 7 2 0 2 0 0 6 13 1 0 2 0 0 7 8 1 0 2 0 0 7 12 1 0 2 0 0 8 11 1 0 2 0 0 9 10 1 0 2 0 0 9 22 1 0 2 0 0 11 17 2 0 2 0 0 11 18 1 0 2 0 0 12 15 2 0 2 0 0 12 23 1 0 2 0 0 13 16 2 0 2 0 0 13 24 1 0 2 0 0 14 25 1 0 2 0 0 14 26 1 0 2 0 0 14 27 1 0 2 0 0 15 16 1 0 2 0 0 16 28 1 0 2 0 0 17 19 1 0 2 0 0 17 29 1 0 2 0 0 18 20 2 0 2 0 0 18 30 1 0 2 0 0 19 21 2 0 2 0 0 19 31 1 0 2 0 0 20 21 1 0 2 0 0 20 32 1 0 2 0 0 21 34 1 0 2 0 0 M END > TEMAZEPAM > 1157 $$$$ edesign 42 42 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -2.0656 -0.1709 1.2420 O 0 0 0 0 0 0 0 0 0 0.5787 4.1144 0.0182 O 0 0 0 0 0 0 0 0 0 -2.7933 -2.5555 -0.2311 N 0 0 0 0 0 0 0 0 0 -1.4157 -2.0577 -0.1212 C 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 -2.7055 -4.0166 -0.3563 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -2.6180 -4.6434 1.0367 C 0 0 0 0 0 0 0 0 0 -3.9495 -4.5426 -1.0750 C 0 0 0 0 0 0 0 0 0 1.2791 1.8355 -0.0003 C 0 0 0 0 0 0 0 0 0 1.5802 3.1945 0.0041 C 0 0 0 0 0 0 0 0 0 2.3028 0.9024 -0.0094 C 0 0 0 0 0 0 0 0 0 2.9023 3.6078 -0.0063 C 0 0 0 0 0 0 0 0 0 3.6205 1.3217 -0.0197 C 0 0 0 0 0 0 0 0 0 3.9195 2.6711 -0.0211 C 0 0 0 0 0 0 0 0 0 1.2000 5.4013 0.0193 C 0 0 0 0 0 0 0 0 0 0.1389 6.4713 0.0348 C 0 0 0 0 0 0 0 0 0 0.2547 7.4970 0.8414 C 0 0 0 0 0 0 0 0 0 -0.9406 -2.4942 0.7573 H 0 0 0 0 0 0 0 0 0 -0.8559 -2.3374 -1.0137 H 0 0 0 0 0 0 0 0 0 -1.9862 -0.1019 -0.8214 H 0 0 0 0 0 0 0 0 0 -1.8164 -4.2793 -0.9295 H 0 0 0 0 0 0 0 0 0 -3.2413 -2.3667 0.6530 H 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 -1.7317 -4.2686 1.5487 H 0 0 0 0 0 0 0 0 0 -3.5071 -4.3806 1.6098 H 0 0 0 0 0 0 0 0 0 -2.5528 -5.7275 0.9438 H 0 0 0 0 0 0 0 0 0 -4.0119 -4.0960 -2.0674 H 0 0 0 0 0 0 0 0 0 -3.8843 -5.6267 -1.1679 H 0 0 0 0 0 0 0 0 0 -4.8386 -4.2798 -0.5018 H 0 0 0 0 0 0 0 0 0 -1.5464 -0.5720 1.9524 H 0 0 0 0 0 0 0 0 0 2.0719 -0.1526 -0.0080 H 0 0 0 0 0 0 0 0 0 3.1387 4.6616 -0.0033 H 0 0 0 0 0 0 0 0 0 4.4178 0.5932 -0.0264 H 0 0 0 0 0 0 0 0 0 4.9499 2.9947 -0.0293 H 0 0 0 0 0 0 0 0 0 1.8288 5.5004 0.9041 H 0 0 0 0 0 0 0 0 0 1.8124 5.5099 -0.8758 H 0 0 0 0 0 0 0 0 0 -0.7170 6.3925 -0.6192 H 0 0 0 0 0 0 0 0 0 1.1106 7.5758 1.4953 H 0 0 0 0 0 0 0 0 0 -0.5058 8.2638 0.8524 H 0 0 0 0 0 0 0 0 0 1 8 1 0 2 0 0 1 11 1 0 2 0 0 6 2 1 0 2 0 0 2 33 1 0 2 0 0 3 12 1 0 2 0 0 3 17 1 0 2 0 0 4 5 1 0 2 0 0 4 7 1 0 2 0 0 4 24 1 0 2 0 0 6 5 1 0 2 0 0 5 20 1 0 2 0 0 5 21 1 0 2 0 0 6 8 1 0 2 0 0 6 22 1 0 2 0 0 7 9 1 0 2 0 0 7 10 1 0 2 0 0 7 23 1 0 2 0 0 8 25 1 0 2 0 0 8 26 1 0 2 0 0 9 27 1 0 2 0 0 9 28 1 0 2 0 0 9 29 1 0 2 0 0 10 30 1 0 2 0 0 10 31 1 0 2 0 0 10 32 1 0 2 0 0 11 12 1 0 2 0 0 11 13 2 0 2 0 0 12 14 2 0 2 0 0 13 15 1 0 2 0 0 13 34 1 0 2 0 0 14 16 1 0 2 0 0 14 35 1 0 2 0 0 15 16 2 0 2 0 0 15 36 1 0 2 0 0 16 37 1 0 2 0 0 17 18 1 0 2 0 0 17 38 1 0 2 0 0 17 39 1 0 2 0 0 18 19 2 0 2 0 0 18 40 1 0 2 0 0 19 41 1 0 2 0 0 19 42 1 0 2 0 0 M END > OXPRENOLOL > DISCONTINUED > 1158 $$$$ edesign 33 34 0 0 0 0 0 0 0 0 0 -1.1756 -1.0008 -0.1525 O 0 0 0 0 0 0 0 0 0 0.6115 2.9643 0.5808 O 0 0 0 0 0 0 0 0 0 -0.2843 0.9846 0.2043 N 0 0 0 0 0 0 0 0 0 0.7010 -6.3250 1.8751 N 0 0 0 0 0 0 0 0 0 1.1729 -1.0101 -0.0450 C 0 0 0 0 0 0 0 0 0 2.1543 -0.2319 0.8380 C 0 0 0 0 0 0 0 0 0 1.6872 -1.0307 -1.4858 C 0 0 0 0 0 0 0 0 0 1.0476 -2.4226 0.4652 C 0 0 0 0 0 0 0 0 0 2.1812 1.2269 0.3692 C 0 0 0 0 0 0 0 0 0 -0.1731 -0.3364 -0.0006 C 0 0 0 0 0 0 0 0 0 0.7803 1.7789 0.3911 C 0 0 0 0 0 0 0 0 0 3.0626 -1.6995 -1.5270 C 0 0 0 0 0 0 0 0 0 0.3009 -3.3476 -0.2413 C 0 0 0 0 0 0 0 0 0 1.6842 -2.7923 1.6358 C 0 0 0 0 0 0 0 0 0 0.1840 -4.6428 0.2234 C 0 0 0 0 0 0 0 0 0 1.5715 -4.0858 2.1062 C 0 0 0 0 0 0 0 0 0 0.8176 -5.0160 1.4020 C 0 0 0 0 0 0 0 0 0 1.8268 -0.2766 1.8766 H 0 0 0 0 0 0 0 0 0 3.1508 -0.6641 0.7466 H 0 0 0 0 0 0 0 0 0 0.9921 -1.5904 -2.1117 H 0 0 0 0 0 0 0 0 0 1.7686 -0.0091 -1.8571 H 0 0 0 0 0 0 0 0 0 2.8139 1.8122 1.0364 H 0 0 0 0 0 0 0 0 0 2.5764 1.2762 -0.6454 H 0 0 0 0 0 0 0 0 0 -1.1693 1.3817 0.2138 H 0 0 0 0 0 0 0 0 0 3.3831 -1.8079 -2.5631 H 0 0 0 0 0 0 0 0 0 3.7821 -1.0843 -0.9866 H 0 0 0 0 0 0 0 0 0 3.0026 -2.6828 -1.0604 H 0 0 0 0 0 0 0 0 0 -0.1917 -3.0566 -1.1573 H 0 0 0 0 0 0 0 0 0 2.2705 -2.0686 2.1827 H 0 0 0 0 0 0 0 0 0 -0.3996 -5.3646 -0.3287 H 0 0 0 0 0 0 0 0 0 2.0692 -4.3740 3.0203 H 0 0 0 0 0 0 0 0 0 0.1773 -6.9746 1.3805 H 0 0 0 0 0 0 0 0 0 1.1439 -6.5845 2.6981 H 0 0 0 0 0 0 0 0 0 1 10 2 0 2 0 0 2 11 2 0 2 0 0 3 10 1 0 2 0 0 3 11 1 0 2 0 0 3 24 1 0 2 0 0 4 17 1 0 2 0 0 4 32 1 0 2 0 0 4 33 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 8 1 0 2 0 0 5 10 1 0 2 0 0 6 9 1 0 2 0 0 6 18 1 0 2 0 0 6 19 1 0 2 0 0 7 12 1 0 2 0 0 7 20 1 0 2 0 0 7 21 1 0 2 0 0 8 13 2 0 2 0 0 8 14 1 0 2 0 0 9 11 1 0 2 0 0 9 22 1 0 2 0 0 9 23 1 0 2 0 0 12 25 1 0 2 0 0 12 26 1 0 2 0 0 12 27 1 0 2 0 0 13 15 1 0 2 0 0 13 28 1 0 2 0 0 14 16 2 0 2 0 0 14 29 1 0 2 0 0 15 17 2 0 2 0 0 15 30 1 0 2 0 0 16 17 1 0 2 0 0 16 31 1 0 2 0 0 M END > AMINOGLUTETHIMIDE > DISCONTINUED > 1159 $$$$ edesign 54 54 0 0 0 0 0 0 0 0 0 0.3416 1.3306 0.1120 O 0 0 0 0 0 0 0 0 0 0.3540 4.0849 0.0652 O 0 0 0 0 0 0 0 0 0 6.2150 1.8929 -0.0398 O 0 0 0 0 0 0 0 0 0 1.2971 -0.6064 -0.3561 O 0 0 0 0 0 0 0 0 0 1.3257 5.9955 -0.4726 O 0 0 0 0 0 0 0 0 0 6.6470 0.3220 -2.4339 N 0 0 0 0 0 0 0 0 0 -0.9568 -0.7598 0.3136 C 0 0 0 0 0 0 0 0 0 -0.9239 6.1932 0.1997 C 0 0 0 0 0 0 0 0 0 3.8659 1.9901 -0.5101 C 0 0 0 0 0 0 0 0 0 5.1492 1.2289 -0.7218 C 0 0 0 0 0 0 0 0 0 -0.7246 -2.2577 0.1055 C 0 0 0 0 0 0 0 0 0 -2.0771 -0.2837 -0.6132 C 0 0 0 0 0 0 0 0 0 -1.3545 -0.5027 1.7685 C 0 0 0 0 0 0 0 0 0 0.3099 -0.0066 -0.0014 C 0 0 0 0 0 0 0 0 0 -0.6787 7.6808 -0.0607 C 0 0 0 0 0 0 0 0 0 -1.3182 5.9900 1.6640 C 0 0 0 0 0 0 0 0 0 -2.0524 5.6961 -0.7061 C 0 0 0 0 0 0 0 0 0 0.3344 5.4177 -0.0939 C 0 0 0 0 0 0 0 0 0 1.5046 2.0034 -0.0971 C 0 0 0 0 0 0 0 0 0 1.5109 3.3949 -0.1208 C 0 0 0 0 0 0 0 0 0 2.6857 1.3048 -0.2925 C 0 0 0 0 0 0 0 0 0 5.4630 1.1642 -2.2179 C 0 0 0 0 0 0 0 0 0 3.8731 3.3728 -0.5284 C 0 0 0 0 0 0 0 0 0 2.6992 4.0758 -0.3344 C 0 0 0 0 0 0 0 0 0 6.8923 0.3021 -3.8821 C 0 0 0 0 0 0 0 0 0 5.0408 0.2178 -0.3293 H 0 0 0 0 0 0 0 0 0 -0.4412 -2.4408 -0.9310 H 0 0 0 0 0 0 0 0 0 0.0735 -2.5969 0.7657 H 0 0 0 0 0 0 0 0 0 -1.6408 -2.8025 0.3333 H 0 0 0 0 0 0 0 0 0 -2.9933 -0.8284 -0.3853 H 0 0 0 0 0 0 0 0 0 -2.2425 0.7835 -0.4648 H 0 0 0 0 0 0 0 0 0 -1.7937 -0.4668 -1.6496 H 0 0 0 0 0 0 0 0 0 -0.5564 -0.8419 2.4288 H 0 0 0 0 0 0 0 0 0 -1.5199 0.5644 1.9168 H 0 0 0 0 0 0 0 0 0 -2.2707 -1.0475 1.9964 H 0 0 0 0 0 0 0 0 0 0.1252 8.0349 0.5846 H 0 0 0 0 0 0 0 0 0 -0.3978 7.8255 -1.1039 H 0 0 0 0 0 0 0 0 0 -1.5888 8.2417 0.1517 H 0 0 0 0 0 0 0 0 0 -2.2284 6.5509 1.8763 H 0 0 0 0 0 0 0 0 0 -1.4930 4.9302 1.8495 H 0 0 0 0 0 0 0 0 0 -0.5143 6.3441 2.3092 H 0 0 0 0 0 0 0 0 0 -1.7715 5.8409 -1.7493 H 0 0 0 0 0 0 0 0 0 -2.2271 4.6363 -0.5206 H 0 0 0 0 0 0 0 0 0 -2.9625 6.2570 -0.4937 H 0 0 0 0 0 0 0 0 0 2.6836 0.2249 -0.2750 H 0 0 0 0 0 0 0 0 0 5.6588 2.1692 -2.5918 H 0 0 0 0 0 0 0 0 0 4.6121 0.7381 -2.7495 H 0 0 0 0 0 0 0 0 0 4.7983 3.9046 -0.6947 H 0 0 0 0 0 0 0 0 0 2.7069 5.1556 -0.3532 H 0 0 0 0 0 0 0 0 0 7.4270 0.8052 -2.0143 H 0 0 0 0 0 0 0 0 0 6.2769 2.7815 -0.4162 H 0 0 0 0 0 0 0 0 0 7.0697 1.3182 -4.2346 H 0 0 0 0 0 0 0 0 0 7.7663 -0.3138 -4.0942 H 0 0 0 0 0 0 0 0 0 6.0230 -0.1128 -4.3923 H 0 0 0 0 0 0 0 0 0 1 14 1 0 2 0 0 1 19 1 0 2 0 0 2 18 1 0 2 0 0 2 20 1 0 2 0 0 10 3 1 0 2 0 0 3 51 1 0 2 0 0 4 14 2 0 2 0 0 5 18 2 0 2 0 0 6 22 1 0 2 0 0 6 25 1 0 2 0 0 6 50 1 0 2 0 0 7 11 1 0 2 0 0 7 12 1 0 2 0 0 7 13 1 0 2 0 0 7 14 1 0 2 0 0 8 15 1 0 2 0 0 8 16 1 0 2 0 0 8 17 1 0 2 0 0 8 18 1 0 2 0 0 9 10 1 0 2 0 0 9 21 2 0 2 0 0 9 23 1 0 2 0 0 10 22 1 0 2 0 0 10 26 1 0 2 0 0 11 27 1 0 2 0 0 11 28 1 0 2 0 0 11 29 1 0 2 0 0 12 30 1 0 2 0 0 12 31 1 0 2 0 0 12 32 1 0 2 0 0 13 33 1 0 2 0 0 13 34 1 0 2 0 0 13 35 1 0 2 0 0 15 36 1 0 2 0 0 15 37 1 0 2 0 0 15 38 1 0 2 0 0 16 39 1 0 2 0 0 16 40 1 0 2 0 0 16 41 1 0 2 0 0 17 42 1 0 2 0 0 17 43 1 0 2 0 0 17 44 1 0 2 0 0 19 20 2 0 2 0 0 19 21 1 0 2 0 0 20 24 1 0 2 0 0 21 45 1 0 2 0 0 22 46 1 0 2 0 0 22 47 1 0 2 0 0 23 24 2 0 2 0 0 23 48 1 0 2 0 0 24 49 1 0 2 0 0 25 52 1 0 2 0 0 25 53 1 0 2 0 0 25 54 1 0 2 0 0 M END > DIPIVEFRIN > 1160 $$$$ edesign 41 41 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -2.0656 -0.1709 1.2420 O 0 0 0 0 0 0 0 0 0 5.1015 3.0279 2.3134 O 0 0 0 0 0 0 0 0 0 -2.7933 -2.5555 -0.2311 N 0 0 0 0 0 0 0 0 0 7.1096 3.6696 1.6222 N 0 0 0 0 0 0 0 0 0 -1.4157 -2.0577 -0.1212 C 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 -2.7055 -4.0166 -0.3563 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -2.6180 -4.6434 1.0367 C 0 0 0 0 0 0 0 0 0 -3.9495 -4.5426 -1.0750 C 0 0 0 0 0 0 0 0 0 1.2782 1.8352 -0.0003 C 0 0 0 0 0 0 0 0 0 3.9153 2.6708 -0.0200 C 0 0 0 0 0 0 0 0 0 1.5779 3.1898 0.0041 C 0 0 0 0 0 0 0 0 0 2.3032 0.9004 -0.0093 C 0 0 0 0 0 0 0 0 0 2.8956 3.6045 -0.0058 C 0 0 0 0 0 0 0 0 0 3.6193 1.3202 -0.0191 C 0 0 0 0 0 0 0 0 0 5.3519 3.1260 -0.0312 C 0 0 0 0 0 0 0 0 0 5.8441 3.2706 1.3858 C 0 0 0 0 0 0 0 0 0 -0.9406 -2.4942 0.7573 H 0 0 0 0 0 0 0 0 0 -0.8559 -2.3374 -1.0137 H 0 0 0 0 0 0 0 0 0 -1.9862 -0.1019 -0.8214 H 0 0 0 0 0 0 0 0 0 -1.8164 -4.2793 -0.9295 H 0 0 0 0 0 0 0 0 0 -3.2413 -2.3667 0.6530 H 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 -2.5528 -5.7275 0.9438 H 0 0 0 0 0 0 0 0 0 -1.7317 -4.2686 1.5487 H 0 0 0 0 0 0 0 0 0 -3.5071 -4.3806 1.6098 H 0 0 0 0 0 0 0 0 0 -4.0119 -4.0960 -2.0674 H 0 0 0 0 0 0 0 0 0 -3.8843 -5.6267 -1.1679 H 0 0 0 0 0 0 0 0 0 -4.8386 -4.2798 -0.5018 H 0 0 0 0 0 0 0 0 0 -1.5464 -0.5720 1.9524 H 0 0 0 0 0 0 0 0 0 0.7818 3.9195 0.0149 H 0 0 0 0 0 0 0 0 0 2.0725 -0.1547 -0.0083 H 0 0 0 0 0 0 0 0 0 3.1295 4.6588 -0.0065 H 0 0 0 0 0 0 0 0 0 4.4175 0.5928 -0.0307 H 0 0 0 0 0 0 0 0 0 5.9622 2.3899 -0.5545 H 0 0 0 0 0 0 0 0 0 5.4247 4.0867 -0.5409 H 0 0 0 0 0 0 0 0 0 7.4264 3.7626 2.5343 H 0 0 0 0 0 0 0 0 0 7.7035 3.8636 0.8803 H 0 0 0 0 0 0 0 0 0 1 9 1 0 2 0 0 1 12 1 0 2 0 0 7 2 1 0 2 0 0 2 33 1 0 2 0 0 3 19 2 0 2 0 0 4 6 1 0 2 0 0 4 8 1 0 2 0 0 4 24 1 0 2 0 0 5 19 1 0 2 0 0 5 40 1 0 2 0 0 5 41 1 0 2 0 0 6 7 1 0 2 0 0 6 20 1 0 2 0 0 6 21 1 0 2 0 0 7 9 1 0 2 0 0 7 22 1 0 2 0 0 8 10 1 0 2 0 0 8 11 1 0 2 0 0 8 23 1 0 2 0 0 9 25 1 0 2 0 0 9 26 1 0 2 0 0 10 27 1 0 2 0 0 10 28 1 0 2 0 0 10 29 1 0 2 0 0 11 30 1 0 2 0 0 11 31 1 0 2 0 0 11 32 1 0 2 0 0 12 14 2 0 2 0 0 12 15 1 0 2 0 0 13 16 2 0 2 0 0 13 17 1 0 2 0 0 13 18 1 0 2 0 0 14 16 1 0 2 0 0 14 34 1 0 2 0 0 15 17 2 0 2 0 0 15 35 1 0 2 0 0 16 36 1 0 2 0 0 17 37 1 0 2 0 0 18 19 1 0 2 0 0 18 38 1 0 2 0 0 18 39 1 0 2 0 0 M END > ATENOLOL > 1161 $$$$ edesign 30 30 0 0 0 0 0 0 0 0 0 1.7639 1.5352 1.2592 O 0 0 0 0 0 0 0 0 0 0.0489 1.2694 -0.1229 N 0 0 0 0 0 0 0 0 0 1.3581 4.1059 1.7982 N 0 0 0 0 0 0 0 0 0 0.1371 -0.1245 -0.0370 C 0 0 0 0 0 0 0 0 0 -0.9452 -0.8631 0.4229 C 0 0 0 0 0 0 0 0 0 1.3050 -0.7725 -0.4170 C 0 0 0 0 0 0 0 0 0 0.6977 3.5396 0.6145 C 0 0 0 0 0 0 0 0 0 0.8760 2.0432 0.6075 C 0 0 0 0 0 0 0 0 0 -0.8550 -2.2388 0.5065 C 0 0 0 0 0 0 0 0 0 1.3889 -2.1484 -0.3311 C 0 0 0 0 0 0 0 0 0 -2.2166 -0.1644 0.8309 C 0 0 0 0 0 0 0 0 0 2.4796 0.0246 -0.9231 C 0 0 0 0 0 0 0 0 0 0.3114 -2.8806 0.1328 C 0 0 0 0 0 0 0 0 0 1.3212 4.1334 -0.6502 C 0 0 0 0 0 0 0 0 0 -0.3653 3.7787 0.6423 H 0 0 0 0 0 0 0 0 0 -0.6048 1.6787 -0.7111 H 0 0 0 0 0 0 0 0 0 -1.6962 -2.8138 0.8645 H 0 0 0 0 0 0 0 0 0 2.2968 -2.6530 -0.6267 H 0 0 0 0 0 0 0 0 0 -2.8764 -0.0772 -0.0323 H 0 0 0 0 0 0 0 0 0 -2.7136 -0.7407 1.6113 H 0 0 0 0 0 0 0 0 0 -1.9794 0.8301 1.2089 H 0 0 0 0 0 0 0 0 0 3.1766 0.2042 -0.1045 H 0 0 0 0 0 0 0 0 0 2.9830 -0.5321 -1.7135 H 0 0 0 0 0 0 0 0 0 2.1286 0.9783 -1.3173 H 0 0 0 0 0 0 0 0 0 0.3795 -3.9564 0.1991 H 0 0 0 0 0 0 0 0 0 2.3842 3.8942 -0.6780 H 0 0 0 0 0 0 0 0 0 0.8312 3.7132 -1.5286 H 0 0 0 0 0 0 0 0 0 1.1922 5.2157 -0.6452 H 0 0 0 0 0 0 0 0 0 2.3346 3.8610 1.7304 H 0 0 0 0 0 0 0 0 0 1.3038 5.1094 1.7083 H 0 0 0 0 0 0 0 0 0 1 8 2 0 2 0 0 2 4 1 0 2 0 0 2 8 1 0 2 0 0 2 16 1 0 2 0 0 7 3 1 0 2 0 0 3 29 1 0 2 0 0 3 30 1 0 2 0 0 4 5 2 0 2 0 0 4 6 1 0 2 0 0 5 9 1 0 2 0 0 5 11 1 0 2 0 0 6 10 2 0 2 0 0 6 12 1 0 2 0 0 7 8 1 0 2 0 0 7 14 1 0 2 0 0 7 15 1 0 2 0 0 9 13 2 0 2 0 0 9 17 1 0 2 0 0 10 13 1 0 2 0 0 10 18 1 0 2 0 0 11 19 1 0 2 0 0 11 20 1 0 2 0 0 11 21 1 0 2 0 0 12 22 1 0 2 0 0 12 23 1 0 2 0 0 12 24 1 0 2 0 0 13 25 1 0 2 0 0 14 26 1 0 2 0 0 14 27 1 0 2 0 0 14 28 1 0 2 0 0 M END > TOCAINIDE > DISCONTINUED > 1162 $$$$ edesign 38 39 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -2.0889 -0.1578 -1.2000 O 0 0 0 0 0 0 0 0 0 -2.7914 -2.5675 0.1407 N 0 0 0 0 0 0 0 0 0 2.9236 4.9960 0.0013 N 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 -1.4133 -2.0590 0.1302 C 0 0 0 0 0 0 0 0 0 -2.7012 -4.0293 0.2546 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.5846 3.2017 0.0041 C 0 0 0 0 0 0 0 0 0 1.2780 1.8352 -0.0003 C 0 0 0 0 0 0 0 0 0 -3.9870 -4.5723 0.8811 C 0 0 0 0 0 0 0 0 0 -2.5147 -4.6387 -1.1364 C 0 0 0 0 0 0 0 0 0 2.9264 3.6191 -0.0060 C 0 0 0 0 0 0 0 0 0 0.7788 4.4250 0.0180 C 0 0 0 0 0 0 0 0 0 2.3012 0.9074 -0.0146 C 0 0 0 0 0 0 0 0 0 3.9403 2.6650 -0.0203 C 0 0 0 0 0 0 0 0 0 1.6349 5.4586 0.0156 C 0 0 0 0 0 0 0 0 0 3.6249 1.3244 -0.0250 C 0 0 0 0 0 0 0 0 0 -1.9701 -0.1109 0.8621 H 0 0 0 0 0 0 0 0 0 -0.9132 -2.3457 1.0553 H 0 0 0 0 0 0 0 0 0 -0.8764 -2.4817 -0.7190 H 0 0 0 0 0 0 0 0 0 -1.8510 -4.2929 0.8837 H 0 0 0 0 0 0 0 0 0 -3.2164 -2.2359 0.9936 H 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 -4.8372 -4.3087 0.2520 H 0 0 0 0 0 0 0 0 0 -3.9201 -5.6570 0.9657 H 0 0 0 0 0 0 0 0 0 -4.1199 -4.1382 1.8721 H 0 0 0 0 0 0 0 0 0 -3.3649 -4.3751 -1.7655 H 0 0 0 0 0 0 0 0 0 -1.5987 -4.2518 -1.5827 H 0 0 0 0 0 0 0 0 0 -2.4478 -5.7233 -1.0518 H 0 0 0 0 0 0 0 0 0 -0.2995 4.4839 0.0277 H 0 0 0 0 0 0 0 0 0 2.0701 -0.1476 -0.0180 H 0 0 0 0 0 0 0 0 0 -1.5834 -0.5511 -1.9244 H 0 0 0 0 0 0 0 0 0 3.7164 5.5549 0.0006 H 0 0 0 0 0 0 0 0 0 4.9744 2.9763 -0.0286 H 0 0 0 0 0 0 0 0 0 1.3498 6.5002 0.0243 H 0 0 0 0 0 0 0 0 0 4.4163 0.5896 -0.0365 H 0 0 0 0 0 0 0 0 0 1 8 1 0 2 0 0 1 10 1 0 2 0 0 5 2 1 0 2 0 0 2 34 1 0 2 0 0 3 6 1 0 2 0 0 3 7 1 0 2 0 0 3 23 1 0 2 0 0 4 13 1 0 2 0 0 4 17 1 0 2 0 0 4 35 1 0 2 0 0 5 6 1 0 2 0 0 5 8 1 0 2 0 0 5 19 1 0 2 0 0 6 20 1 0 2 0 0 6 21 1 0 2 0 0 7 11 1 0 2 0 0 7 12 1 0 2 0 0 7 22 1 0 2 0 0 8 24 1 0 2 0 0 8 25 1 0 2 0 0 9 10 1 0 2 0 0 9 13 2 0 2 0 0 9 14 1 0 2 0 0 10 15 2 0 2 0 0 11 26 1 0 2 0 0 11 27 1 0 2 0 0 11 28 1 0 2 0 0 12 29 1 0 2 0 0 12 30 1 0 2 0 0 12 31 1 0 2 0 0 13 16 1 0 2 0 0 14 17 2 0 2 0 0 14 32 1 0 2 0 0 15 18 1 0 2 0 0 15 33 1 0 2 0 0 16 18 2 0 2 0 0 16 36 1 0 2 0 0 17 37 1 0 2 0 0 18 38 1 0 2 0 0 M END > PINDOLOL > 1163 $$$$ edesign 31 33 0 0 0 0 0 0 0 0 0 0.9526 -10.0658 -0.7365 Cl 0 0 0 0 0 0 0 0 0 -0.0161 1.3381 0.0094 O 0 0 0 0 0 0 0 0 0 1.0565 -0.5939 -0.0112 O 0 0 0 0 0 0 0 0 0 -1.4859 -5.4244 1.9209 N 0 0 0 0 0 0 0 0 0 -0.4484 -4.9660 -0.0332 C 0 0 0 0 0 0 0 0 0 -1.1717 -4.4112 1.0329 C 0 0 0 0 0 0 0 0 0 -0.3288 -6.4085 0.2480 C 0 0 0 0 0 0 0 0 0 -0.9972 -2.2530 -0.0005 C 0 0 0 0 0 0 0 0 0 -0.9874 -6.6326 1.4658 C 0 0 0 0 0 0 0 0 0 -1.2926 -0.7753 0.0102 C 0 0 0 0 0 0 0 0 0 -1.4402 -3.0456 1.0361 C 0 0 0 0 0 0 0 0 0 -0.0066 -4.1533 -1.0746 C 0 0 0 0 0 0 0 0 0 -0.2824 -2.8032 -1.0535 C 0 0 0 0 0 0 0 0 0 0.2689 -7.4697 -0.4281 C 0 0 0 0 0 0 0 0 0 -1.0367 -7.9222 1.9866 C 0 0 0 0 0 0 0 0 0 -2.1118 -0.4099 -1.2293 C 0 0 0 0 0 0 0 0 0 0.2094 -8.7409 0.1035 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -0.4426 -8.9640 1.3079 C 0 0 0 0 0 0 0 0 0 -1.8592 -0.5245 0.9070 H 0 0 0 0 0 0 0 0 0 -1.9965 -2.6069 1.8513 H 0 0 0 0 0 0 0 0 0 -1.9811 -5.3045 2.7463 H 0 0 0 0 0 0 0 0 0 0.5507 -4.5797 -1.8956 H 0 0 0 0 0 0 0 0 0 0.0591 -2.1716 -1.8603 H 0 0 0 0 0 0 0 0 0 0.7762 -7.2978 -1.3659 H 0 0 0 0 0 0 0 0 0 -1.5408 -8.1067 2.9238 H 0 0 0 0 0 0 0 0 0 -2.3254 0.6589 -1.2215 H 0 0 0 0 0 0 0 0 0 -1.5452 -0.6606 -2.1261 H 0 0 0 0 0 0 0 0 0 -3.0482 -0.9677 -1.2233 H 0 0 0 0 0 0 0 0 0 -0.4842 -9.9626 1.7172 H 0 0 0 0 0 0 0 0 0 0.8146 1.8329 0.0041 H 0 0 0 0 0 0 0 0 0 1 17 1 0 2 0 0 2 18 1 0 2 0 0 2 31 1 0 2 0 0 3 18 2 0 2 0 0 4 6 1 0 2 0 0 4 9 1 0 2 0 0 4 22 1 0 2 0 0 5 6 2 0 2 0 0 5 7 1 0 2 0 0 5 12 1 0 2 0 0 6 11 1 0 2 0 0 7 9 2 0 2 0 0 7 14 1 0 2 0 0 8 10 1 0 2 0 0 8 11 2 0 2 0 0 8 13 1 0 2 0 0 9 15 1 0 2 0 0 10 16 1 0 2 0 0 10 18 1 0 2 0 0 10 20 1 0 2 0 0 11 21 1 0 2 0 0 12 13 2 0 2 0 0 12 23 1 0 2 0 0 13 24 1 0 2 0 0 14 17 2 0 2 0 0 14 25 1 0 2 0 0 15 19 2 0 2 0 0 15 26 1 0 2 0 0 16 27 1 0 2 0 0 16 28 1 0 2 0 0 16 29 1 0 2 0 0 17 19 1 0 2 0 0 19 30 1 0 2 0 0 M END > CARPROFEN > DISCONTINUED > 1164 $$$$ edesign 39 41 0 0 0 0 0 0 0 0999 1.4436 3.2535 -0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0130 1.7021 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0939 2.5607 -0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6976 3.2976 2.0656 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0201 4.1600 3.0468 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3648 2.2526 -0.0425 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5048 3.0384 2.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3584 2.0553 -0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1978 0.3395 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6045 1.1719 -0.8080 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 2.3179 1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1751 5.1655 2.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9048 4.6474 2.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5420 0.6915 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8627 4.2717 -0.2236 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0967 2.1695 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4623 -0.1666 -0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4156 0.3049 -2.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2673 1.5115 -1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1297 0.0559 -1.0878 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.7687 -0.4474 -3.2705 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1152 -0.0099 -1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6404 1.2233 -3.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5670 1.8265 -2.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0378 0.5893 -0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 2.0643 2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2023 2.7249 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6460 -0.3302 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6385 2.6163 1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 1.3373 1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3340 6.2083 3.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7693 5.1918 1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9456 3.1655 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2979 2.2488 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6072 -1.2320 -0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7224 -0.7237 -0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8745 1.4695 -4.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9620 2.5437 -3.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8033 0.3439 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 9 2 0 0 0 0 3 8 2 0 0 0 0 3 15 1 0 0 0 0 4 11 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 26 1 0 0 0 0 8 14 1 0 0 0 0 8 27 1 0 0 0 0 9 17 1 0 0 0 0 9 28 1 0 0 0 0 10 16 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 2 0 0 0 0 22 25 1 0 0 0 0 22 36 1 0 0 0 0 23 24 2 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > SULCONAZOLE > 1165 $$$$ edesign 39 41 0 0 0 0 0 0 0 0999 2.0013 1.6474 -0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1522 1.0467 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4531 -0.3036 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8933 2.9551 2.3151 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6186 3.1235 3.8456 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2502 2.0583 0.0679 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1735 2.2825 3.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5548 -1.2319 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1558 1.4674 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8990 2.3868 1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7008 3.2492 -0.4994 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4369 4.3501 3.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5034 4.2659 2.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8634 -0.8098 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0954 -0.8322 0.1143 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1644 0.5397 0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7311 3.8424 -1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1984 7.3135 -3.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1901 5.0668 -1.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1299 -1.9746 0.8791 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4179 8.7251 -4.0560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1162 6.0773 -3.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7765 7.4250 -2.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2725 6.3017 -1.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 4.9537 -3.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2418 1.2239 3.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 -2.2858 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3902 2.5213 0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7017 3.1088 1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3067 1.4761 1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9556 5.2475 3.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8795 5.0772 1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1873 0.8686 0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5653 4.1264 -0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0741 3.1251 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3313 5.9902 -4.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 8.3898 -1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7242 6.3887 -0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5433 3.9887 -3.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 9 2 0 0 0 0 3 8 2 0 0 0 0 3 15 1 0 0 0 0 4 10 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 26 1 0 0 0 0 8 14 1 0 0 0 0 8 27 1 0 0 0 0 9 16 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 16 33 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 2 0 0 0 0 22 25 1 0 0 0 0 22 36 1 0 0 0 0 23 24 2 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > ECONAZOLE > 1166 $$$$ edesign 33 34 0 0 0 0 0 0 0 0 0 -1.0898 0.6572 1.7985 O 0 0 0 0 0 0 0 0 0 -0.8674 -5.9650 -2.7205 O 0 0 0 0 0 0 0 0 0 0.2614 -1.0295 1.3371 O 0 0 0 0 0 0 0 0 0 -2.0334 -1.5296 1.1482 C 0 0 0 0 0 0 0 0 0 -1.5189 -2.8930 0.7641 C 0 0 0 0 0 0 0 0 0 -1.8264 -3.4211 -0.4721 C 0 0 0 0 0 0 0 0 0 -1.3482 -4.6849 -0.8267 C 0 0 0 0 0 0 0 0 0 -0.7341 -3.6098 1.6506 C 0 0 0 0 0 0 0 0 0 -2.9085 -1.6481 2.3976 C 0 0 0 0 0 0 0 0 0 -0.5613 -5.4048 0.0749 C 0 0 0 0 0 0 0 0 0 -0.2570 -4.8621 1.3061 C 0 0 0 0 0 0 0 0 0 -1.6739 -5.2575 -2.1492 C 0 0 0 0 0 0 0 0 0 -0.8697 -0.6160 1.4347 C 0 0 0 0 0 0 0 0 0 -2.9800 -4.9701 -2.7772 C 0 0 0 0 0 0 0 0 0 -3.2319 -5.3762 -4.0898 C 0 0 0 0 0 0 0 0 0 -3.9707 -4.2962 -2.0593 C 0 0 0 0 0 0 0 0 0 -4.4536 -5.1050 -4.6697 C 0 0 0 0 0 0 0 0 0 -5.1878 -4.0316 -2.6517 C 0 0 0 0 0 0 0 0 0 -5.4286 -4.4322 -3.9542 C 0 0 0 0 0 0 0 0 0 -2.6238 -1.1199 0.3286 H 0 0 0 0 0 0 0 0 0 -2.4358 -2.8591 -1.1644 H 0 0 0 0 0 0 0 0 0 -0.4926 -3.1895 2.6157 H 0 0 0 0 0 0 0 0 0 -3.2806 -0.6620 2.6755 H 0 0 0 0 0 0 0 0 0 -3.7502 -2.3090 2.1904 H 0 0 0 0 0 0 0 0 0 -2.3181 -2.0579 3.2172 H 0 0 0 0 0 0 0 0 0 -0.1883 -6.3824 -0.1927 H 0 0 0 0 0 0 0 0 0 0.3549 -5.4159 2.0027 H 0 0 0 0 0 0 0 0 0 -2.4717 -5.9010 -4.6493 H 0 0 0 0 0 0 0 0 0 -3.7842 -3.9833 -1.0426 H 0 0 0 0 0 0 0 0 0 -4.6496 -5.4181 -5.6845 H 0 0 0 0 0 0 0 0 0 -5.9548 -3.5109 -2.0976 H 0 0 0 0 0 0 0 0 0 -6.3835 -4.2225 -4.4132 H 0 0 0 0 0 0 0 0 0 -0.3430 1.2435 1.9824 H 0 0 0 0 0 0 0 0 0 1 13 1 0 2 0 0 1 33 1 0 2 0 0 2 12 2 0 2 0 0 3 13 2 0 2 0 0 4 5 1 0 2 0 0 4 9 1 0 2 0 0 4 13 1 0 2 0 0 4 20 1 0 2 0 0 5 6 2 0 2 0 0 5 8 1 0 2 0 0 6 7 1 0 2 0 0 6 21 1 0 2 0 0 7 10 2 0 2 0 0 7 12 1 0 2 0 0 8 11 2 0 2 0 0 8 22 1 0 2 0 0 9 23 1 0 2 0 0 9 24 1 0 2 0 0 9 25 1 0 2 0 0 10 11 1 0 2 0 0 10 26 1 0 2 0 0 11 27 1 0 2 0 0 12 14 1 0 2 0 0 14 15 2 0 2 0 0 14 16 1 0 2 0 0 15 17 1 0 2 0 0 15 28 1 0 2 0 0 16 18 2 0 2 0 0 16 29 1 0 2 0 0 17 19 2 0 2 0 0 17 30 1 0 2 0 0 18 19 1 0 2 0 0 18 31 1 0 2 0 0 19 32 1 0 2 0 0 M END > KETOPROFEN > 1167 $$$$ edesign 31 32 0 0 0 0 0 0 0 0 0 -1.6432 -5.1653 -2.0684 F 0 0 0 0 0 0 0 0 0 -0.0161 1.3381 0.0094 O 0 0 0 0 0 0 0 0 0 1.0565 -0.5939 -0.0112 O 0 0 0 0 0 0 0 0 0 -1.2926 -0.7753 0.0102 C 0 0 0 0 0 0 0 0 0 -0.9972 -2.2530 -0.0005 C 0 0 0 0 0 0 0 0 0 -0.4518 -4.9687 -0.0180 C 0 0 0 0 0 0 0 0 0 -1.4600 -3.0400 -1.0387 C 0 0 0 0 0 0 0 0 0 -0.2591 -2.8155 1.0257 C 0 0 0 0 0 0 0 0 0 -1.1913 -4.3964 -1.0536 C 0 0 0 0 0 0 0 0 0 0.0156 -4.1678 1.0220 C 0 0 0 0 0 0 0 0 0 -2.0879 -0.4233 1.2690 C 0 0 0 0 0 0 0 0 0 -0.1599 -6.4234 -0.0268 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.1434 -6.8763 0.1680 C 0 0 0 0 0 0 0 0 0 -1.1890 -7.3419 -0.2242 C 0 0 0 0 0 0 0 0 0 1.4092 -8.2306 0.1588 C 0 0 0 0 0 0 0 0 0 -0.9118 -8.6939 -0.2315 C 0 0 0 0 0 0 0 0 0 0.3848 -9.1377 -0.0438 C 0 0 0 0 0 0 0 0 0 -1.8762 -0.5150 -0.8728 H 0 0 0 0 0 0 0 0 0 -2.0324 -2.5949 -1.8390 H 0 0 0 0 0 0 0 0 0 0.1034 -2.1945 1.8315 H 0 0 0 0 0 0 0 0 0 0.5882 -4.6056 1.8264 H 0 0 0 0 0 0 0 0 0 -2.3016 0.6455 1.2768 H 0 0 0 0 0 0 0 0 0 -3.0243 -0.9811 1.2750 H 0 0 0 0 0 0 0 0 0 -1.5043 -0.6836 2.1521 H 0 0 0 0 0 0 0 0 0 1.9441 -6.1689 0.3256 H 0 0 0 0 0 0 0 0 0 -2.2017 -6.9965 -0.3709 H 0 0 0 0 0 0 0 0 0 2.4190 -8.5828 0.3097 H 0 0 0 0 0 0 0 0 0 -1.7087 -9.4067 -0.3841 H 0 0 0 0 0 0 0 0 0 0.5973 -10.1966 -0.0506 H 0 0 0 0 0 0 0 0 0 0.8146 1.8329 0.0041 H 0 0 0 0 0 0 0 0 0 1 9 1 0 2 0 0 2 13 1 0 2 0 0 2 31 1 0 2 0 0 3 13 2 0 2 0 0 4 5 1 0 2 0 0 4 11 1 0 2 0 0 4 13 1 0 2 0 0 4 19 1 0 2 0 0 5 7 2 0 2 0 0 5 8 1 0 2 0 0 6 9 2 0 2 0 0 6 10 1 0 2 0 0 6 12 1 0 2 0 0 7 9 1 0 2 0 0 7 20 1 0 2 0 0 8 10 2 0 2 0 0 8 21 1 0 2 0 0 10 22 1 0 2 0 0 11 23 1 0 2 0 0 11 24 1 0 2 0 0 11 25 1 0 2 0 0 12 14 2 0 2 0 0 12 15 1 0 2 0 0 14 16 1 0 2 0 0 14 26 1 0 2 0 0 15 17 2 0 2 0 0 15 27 1 0 2 0 0 16 18 2 0 2 0 0 16 28 1 0 2 0 0 17 18 1 0 2 0 0 17 29 1 0 2 0 0 18 30 1 0 2 0 0 M END > FLURBIPROFEN > 1168 $$$$ edesign 48 49 0 0 0 0 0 0 0 0999 1.2956 1.8790 -0.0002 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3948 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 1.8882 1.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0419 1.4148 2.4262 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5116 1.7432 7.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5895 0.9865 7.4328 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0515 0.6702 8.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3106 -0.1953 8.7067 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2788 1.5803 4.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7207 1.8824 3.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8564 2.6629 3.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5520 3.1425 4.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1210 2.8480 5.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 2.0618 5.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6935 1.8582 -1.1237 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8055 3.3206 6.7776 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9050 4.0762 6.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7222 4.6402 7.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9102 5.4693 8.2111 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7987 5.3800 6.9285 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2051 3.5871 8.2140 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1217 2.1634 8.2204 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7205 -0.6284 10.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0021 -1.4635 10.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7693 -2.6380 9.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3046 -2.1000 7.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0377 -1.3784 7.8836 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1183 0.3807 8.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7478 2.9781 1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7556 1.5109 1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0762 0.6513 6.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2789 1.5943 9.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 0.1274 9.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6015 0.9699 4.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1964 2.8957 2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4336 3.7488 4.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5288 4.8967 5.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5377 3.4303 5.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8997 0.2539 10.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9242 -1.2263 10.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8175 -0.8446 9.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2547 -1.8431 11.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6986 -3.1930 8.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0046 -3.2965 9.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0594 -1.4225 7.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1631 -2.9311 7.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -1.9750 8.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 16 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 10 1 0 0 0 0 5 23 2 0 0 0 0 5 14 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 24 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > FLECAINIDE > 1169 $$$$ edesign 56 57 0 0 0 0 0 0 0 0 0 -0.0162 1.3453 0.0094 O 0 0 0 0 0 0 0 0 0 -5.0399 1.0315 -0.7475 O 0 0 0 0 0 0 0 0 0 1.0640 -0.5981 -0.0113 O 0 0 0 0 0 0 0 0 0 -5.8213 -1.0281 -1.0496 O 0 0 0 0 0 0 0 0 0 -5.7864 3.3945 -2.2031 O 0 0 0 0 0 0 0 0 0 -3.1607 4.6449 2.1415 O 0 5 0 0 0 0 0 0 0 -3.4408 4.3211 4.2072 O 0 0 0 0 0 0 0 0 0 -2.3345 -2.8026 0.0004 N 0 0 0 0 0 0 0 0 0 -3.2446 3.8828 3.0879 N 0 3 0 0 0 0 0 0 0 -2.5147 0.0219 0.0262 C 0 0 0 0 0 0 0 0 0 -1.2129 -0.7277 0.0097 C 0 0 0 0 0 0 0 0 0 -3.6530 -0.8801 -0.3584 C 0 0 0 0 0 0 0 0 0 -2.7576 0.5643 1.4111 C 0 0 0 0 0 0 0 0 0 -1.1779 -2.0715 0.0017 C 0 0 0 0 0 0 0 0 0 -3.5202 -2.2178 -0.3517 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -2.8854 1.9264 1.6072 C 0 0 0 0 0 0 0 0 0 -4.8907 -0.3097 -0.7357 C 0 0 0 0 0 0 0 0 0 -2.8580 -0.3012 2.4846 C 0 0 0 0 0 0 0 0 0 0.1514 -2.7814 -0.0054 C 0 0 0 0 0 0 0 0 0 -4.6919 -3.0839 -0.7366 C 0 0 0 0 0 0 0 0 0 -3.1082 2.4240 2.8778 C 0 0 0 0 0 0 0 0 0 -3.0807 0.1962 3.7548 C 0 0 0 0 0 0 0 0 0 1.3460 1.7769 -0.0013 C 0 0 0 0 0 0 0 0 0 -3.2029 1.5592 3.9518 C 0 0 0 0 0 0 0 0 0 -6.3808 1.2943 -1.1657 C 0 0 0 0 0 0 0 0 0 1.8184 1.9387 -1.4475 C 0 0 0 0 0 0 0 0 0 1.4618 3.1179 0.7261 C 0 0 0 0 0 0 0 0 0 -6.6172 2.8055 -1.2007 C 0 0 0 0 0 0 0 0 0 -6.0517 4.7986 -2.1868 C 0 0 0 0 0 0 0 0 0 -2.4602 0.8514 -0.6788 H 0 0 0 0 0 0 0 0 0 -2.3130 -3.7406 0.2463 H 0 0 0 0 0 0 0 0 0 -2.8110 2.6022 0.7680 H 0 0 0 0 0 0 0 0 0 -2.7628 -1.3659 2.3306 H 0 0 0 0 0 0 0 0 0 -0.0123 -3.8590 -0.0110 H 0 0 0 0 0 0 0 0 0 0.7118 -2.4944 -0.8951 H 0 0 0 0 0 0 0 0 0 0.7160 -2.5043 0.8848 H 0 0 0 0 0 0 0 0 0 -4.4038 -4.1333 -0.6744 H 0 0 0 0 0 0 0 0 0 -5.5227 -2.8943 -0.0570 H 0 0 0 0 0 0 0 0 0 -4.9965 -2.8506 -1.7568 H 0 0 0 0 0 0 0 0 0 -3.1595 -0.4798 4.5933 H 0 0 0 0 0 0 0 0 0 1.9660 1.0355 0.5027 H 0 0 0 0 0 0 0 0 0 -3.3766 1.9479 4.9444 H 0 0 0 0 0 0 0 0 0 -6.5392 0.8786 -2.1607 H 0 0 0 0 0 0 0 0 0 -7.0769 0.8338 -0.4645 H 0 0 0 0 0 0 0 0 0 2.8575 2.2679 -1.4556 H 0 0 0 0 0 0 0 0 0 1.7359 0.9833 -1.9657 H 0 0 0 0 0 0 0 0 0 1.1984 2.6801 -1.9514 H 0 0 0 0 0 0 0 0 0 1.1253 3.0027 1.7565 H 0 0 0 0 0 0 0 0 0 2.5009 3.4472 0.7180 H 0 0 0 0 0 0 0 0 0 0.8418 3.8594 0.2222 H 0 0 0 0 0 0 0 0 0 -6.3732 3.2341 -0.2287 H 0 0 0 0 0 0 0 0 0 -7.6635 3.0043 -1.4331 H 0 0 0 0 0 0 0 0 0 -5.8149 5.2017 -1.2022 H 0 0 0 0 0 0 0 0 0 -5.4374 5.2932 -2.9393 H 0 0 0 0 0 0 0 0 0 -7.1052 4.9719 -2.4066 H 0 0 0 0 0 0 0 0 0 1 16 1 0 2 0 0 1 24 1 0 2 0 0 2 18 1 0 2 0 0 2 26 1 0 2 0 0 3 16 2 0 2 0 0 4 18 2 0 2 0 0 5 29 1 0 2 0 0 5 30 1 0 2 0 0 6 9 1 0 2 0 0 7 9 2 0 2 0 0 8 14 1 0 2 0 0 8 15 1 0 2 0 0 8 32 1 0 2 0 0 9 22 1 0 2 0 0 10 11 1 0 2 0 0 10 12 1 0 2 0 0 10 13 1 0 2 0 0 10 31 1 0 2 0 0 11 14 2 0 2 0 0 11 16 1 0 2 0 0 12 15 2 0 2 0 0 12 18 1 0 2 0 0 13 17 2 0 2 0 0 13 19 1 0 2 0 0 14 20 1 0 2 0 0 15 21 1 0 2 0 0 17 22 1 0 2 0 0 17 33 1 0 2 0 0 19 23 2 0 2 0 0 19 34 1 0 2 0 0 20 35 1 0 2 0 0 20 36 1 0 2 0 0 20 37 1 0 2 0 0 21 38 1 0 2 0 0 21 39 1 0 2 0 0 21 40 1 0 2 0 0 22 25 2 0 2 0 0 23 25 1 0 2 0 0 23 41 1 0 2 0 0 24 27 1 0 2 0 0 24 28 1 0 2 0 0 24 42 1 0 2 0 0 25 43 1 0 2 0 0 26 29 1 0 2 0 0 26 44 1 0 2 0 0 26 45 1 0 2 0 0 27 46 1 0 2 0 0 27 47 1 0 2 0 0 27 48 1 0 2 0 0 28 49 1 0 2 0 0 28 50 1 0 2 0 0 28 51 1 0 2 0 0 29 52 1 0 2 0 0 29 53 1 0 2 0 0 30 54 1 0 2 0 0 30 55 1 0 2 0 0 30 56 1 0 2 0 0 M END > NIMODIPINE > 1170 $$$$ edesign 30 30 0 0 0 0 0 0 0 0999 -0.0164 1.3548 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 2.0659 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2264 2.0332 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0207 -0.4244 1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8837 -2.3288 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2113 -2.4834 0.8778 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 -1.9530 1.4306 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0539 4.1209 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2425 3.4145 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1534 3.4471 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5223 1.2640 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4911 1.3322 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1878 -2.4015 2.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9101 -0.0281 1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8696 -0.0523 1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 -3.4802 1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9585 -2.1112 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0685 5.2008 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1842 3.9431 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0805 4.0012 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8301 1.0725 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2913 1.8468 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3828 0.3162 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7988 1.1605 -1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2465 1.9300 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3799 0.3753 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2030 -3.4905 2.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1178 -2.0079 3.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6537 -2.0257 3.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 10 2 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > MEXILETINE > 1171 $$$$ edesign 52 52 0 0 0 0 0 0 0 0999 -0.0512 1.2714 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0809 -0.1326 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2299 1.9816 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6785 1.5445 -0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6527 2.0296 0.0308 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2494 1.9896 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4516 1.3125 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0752 -0.8385 0.3525 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5302 0.5395 -1.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2668 1.3557 0.4577 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8279 -5.3747 0.3054 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2953 -0.7951 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9834 -3.0777 0.3946 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7180 -2.2216 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6129 -4.5527 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4719 -0.0787 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6724 -2.7840 -0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6082 -2.8847 1.6652 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 -6.7713 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0097 2.2508 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2568 3.4882 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9923 1.5000 -1.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3091 -7.1003 -1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4264 -7.6972 0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3438 2.2170 -1.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7458 2.8751 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2356 3.0695 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3873 -5.1428 -0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 -1.8748 0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0678 -2.4531 1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1942 -2.4351 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 -4.6999 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -4.8464 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4141 -0.6011 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -3.1557 2.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -6.9135 0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3985 2.2786 0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8837 3.2688 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6883 3.8521 1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2882 3.8324 0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8133 3.8700 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6035 1.4722 -2.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1183 0.4820 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2840 -6.9581 -1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9947 -8.1366 -1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5809 -6.4407 -1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4941 -7.4627 1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -8.7334 0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4013 -7.5549 0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7326 2.2448 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2178 3.2350 -1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0438 1.6821 -2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 2 0 0 0 0 2 8 1 0 0 0 0 2 12 2 0 0 0 0 3 10 2 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 7 16 2 0 0 0 0 8 14 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 11 28 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 17 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 18 35 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 25 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 M END > ACEBUTOLOL > 1172 $$$$ edesign 42 44 0 0 0 0 0 0 0 0 0 0.0638 1.5206 0.1251 O 0 0 0 0 0 0 0 0 0 0.8400 -2.5052 -2.4961 O 0 0 0 0 0 0 0 0 0 -0.1218 -2.4985 -0.5065 O 0 0 0 0 0 0 0 0 0 0.4658 -1.7564 1.7796 N 0 0 0 0 0 0 0 0 0 -0.0357 0.0965 0.0448 C 0 0 0 0 0 0 0 0 0 0.6369 -0.5074 1.2535 C 0 0 0 0 0 0 0 0 0 1.5389 0.1800 1.9958 C 0 0 0 0 0 0 0 0 0 1.9416 1.5939 1.6569 C 0 0 0 0 0 0 0 0 0 -1.5094 -0.3138 0.0196 C 0 0 0 0 0 0 0 0 0 0.6581 -0.3951 -1.2272 C 0 0 0 0 0 0 0 0 0 1.9663 -0.6873 3.0658 C 0 0 0 0 0 0 0 0 0 1.4425 1.8734 0.2300 C 0 0 0 0 0 0 0 0 0 1.2575 -1.9051 2.8838 C 0 0 0 0 0 0 0 0 0 1.4441 -2.9718 3.7594 C 0 0 0 0 0 0 0 0 0 -2.1869 0.2931 -1.2107 C 0 0 0 0 0 0 0 0 0 2.8649 -0.5253 4.1249 C 0 0 0 0 0 0 0 0 0 0.4301 -1.8766 -1.3832 C 0 0 0 0 0 0 0 0 0 0.7037 -4.2727 3.5850 C 0 0 0 0 0 0 0 0 0 2.3403 -2.7829 4.7975 C 0 0 0 0 0 0 0 0 0 3.0275 -1.5933 4.9722 C 0 0 0 0 0 0 0 0 0 1.4597 -5.1611 2.5949 C 0 0 0 0 0 0 0 0 0 1.4784 2.2902 2.3560 H 0 0 0 0 0 0 0 0 0 3.0265 1.6914 1.6972 H 0 0 0 0 0 0 0 0 0 -1.5833 -1.4005 -0.0240 H 0 0 0 0 0 0 0 0 0 -2.0028 0.0480 0.9216 H 0 0 0 0 0 0 0 0 0 0.2476 0.1286 -2.0905 H 0 0 0 0 0 0 0 0 0 1.7277 -0.1975 -1.1571 H 0 0 0 0 0 0 0 0 0 2.0229 1.2833 -0.4794 H 0 0 0 0 0 0 0 0 0 1.5640 2.9328 0.0043 H 0 0 0 0 0 0 0 0 0 -0.1285 -2.4353 1.4234 H 0 0 0 0 0 0 0 0 0 -1.7545 -0.1383 -2.1135 H 0 0 0 0 0 0 0 0 0 -3.2550 0.0778 -1.1806 H 0 0 0 0 0 0 0 0 0 -2.0338 1.3723 -1.2144 H 0 0 0 0 0 0 0 0 0 3.4065 0.3978 4.2695 H 0 0 0 0 0 0 0 0 0 0.6304 -4.7808 4.5465 H 0 0 0 0 0 0 0 0 0 -0.2972 -4.0726 3.2026 H 0 0 0 0 0 0 0 0 0 2.5087 -3.5901 5.4950 H 0 0 0 0 0 0 0 0 0 3.7141 -1.5032 5.8010 H 0 0 0 0 0 0 0 0 0 1.5329 -4.6530 1.6334 H 0 0 0 0 0 0 0 0 0 2.4606 -5.3612 2.9773 H 0 0 0 0 0 0 0 0 0 0.9241 -6.1020 2.4688 H 0 0 0 0 0 0 0 0 0 0.6937 -3.4558 -2.5962 H 0 0 0 0 0 0 0 0 0 1 5 1 0 2 0 0 1 12 1 0 2 0 0 2 17 1 0 2 0 0 2 42 1 0 2 0 0 3 17 2 0 2 0 0 4 6 1 0 2 0 0 4 13 1 0 2 0 0 4 30 1 0 2 0 0 5 6 1 0 2 0 0 5 9 1 0 2 0 0 5 10 1 0 2 0 0 6 7 2 0 2 0 0 7 8 1 0 2 0 0 7 11 1 0 2 0 0 8 12 1 0 2 0 0 8 22 1 0 2 0 0 8 23 1 0 2 0 0 9 15 1 0 2 0 0 9 24 1 0 2 0 0 9 25 1 0 2 0 0 10 17 1 0 2 0 0 10 26 1 0 2 0 0 10 27 1 0 2 0 0 11 13 1 0 2 0 0 11 16 2 0 2 0 0 12 28 1 0 2 0 0 12 29 1 0 2 0 0 13 14 2 0 2 0 0 14 18 1 0 2 0 0 14 19 1 0 2 0 0 15 31 1 0 2 0 0 15 32 1 0 2 0 0 15 33 1 0 2 0 0 16 20 1 0 2 0 0 16 34 1 0 2 0 0 18 21 1 0 2 0 0 18 35 1 0 2 0 0 18 36 1 0 2 0 0 19 20 2 0 2 0 0 19 37 1 0 2 0 0 20 38 1 0 2 0 0 21 39 1 0 2 0 0 21 40 1 0 2 0 0 21 41 1 0 2 0 0 M END > ETODOLAC > 1173 $$$$ edesign 40 41 0 0 0 0 0 0 0 0 0 5.5299 4.2749 -0.1903 F 0 0 0 0 0 0 0 0 0 6.1272 2.1542 -0.7949 F 0 0 0 0 0 0 0 0 0 5.9273 2.6986 1.4149 F 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -2.2395 -0.4247 3.1368 N 0 0 0 0 0 0 0 0 0 -0.0542 -0.0027 0.0643 C 0 0 0 0 0 0 0 0 0 -1.2603 -0.4505 0.8923 C 0 0 0 0 0 0 0 0 0 -0.1705 -0.5558 -1.3327 C 0 0 0 0 0 0 0 0 0 -1.0815 0.0053 2.3418 C 0 0 0 0 0 0 0 0 0 0.4606 -1.7409 -1.6617 C 0 0 0 0 0 0 0 0 0 -0.9131 0.1189 -2.2836 C 0 0 0 0 0 0 0 0 0 1.2927 1.7853 0.0396 C 0 0 0 0 0 0 0 0 0 0.3539 -2.2482 -2.9431 C 0 0 0 0 0 0 0 0 0 -1.0199 -0.3885 -3.5650 C 0 0 0 0 0 0 0 0 0 2.0675 1.6835 -1.1067 C 0 0 0 0 0 0 0 0 0 1.8559 2.2611 1.2148 C 0 0 0 0 0 0 0 0 0 3.9593 2.5191 0.1001 C 0 0 0 0 0 0 0 0 0 -0.3843 -1.5708 -3.8954 C 0 0 0 0 0 0 0 0 0 -2.0057 0.0420 4.5099 C 0 0 0 0 0 0 0 0 0 3.3989 2.0506 -1.0739 C 0 0 0 0 0 0 0 0 0 3.1877 2.6269 1.2424 C 0 0 0 0 0 0 0 0 0 5.4120 2.9189 0.1330 C 0 0 0 0 0 0 0 0 0 0.8612 -0.3724 0.5264 H 0 0 0 0 0 0 0 0 0 -2.1676 -0.0077 0.4815 H 0 0 0 0 0 0 0 0 0 -1.3397 -1.5372 0.8603 H 0 0 0 0 0 0 0 0 0 -1.0021 1.0919 2.3738 H 0 0 0 0 0 0 0 0 0 -0.1741 -0.4375 2.7526 H 0 0 0 0 0 0 0 0 0 1.0374 -2.2701 -0.9176 H 0 0 0 0 0 0 0 0 0 -1.4102 1.0422 -2.0252 H 0 0 0 0 0 0 0 0 0 -3.0364 0.0869 2.7884 H 0 0 0 0 0 0 0 0 0 0.8476 -3.1737 -3.2003 H 0 0 0 0 0 0 0 0 0 -1.6004 0.1385 -4.3078 H 0 0 0 0 0 0 0 0 0 1.6303 1.3173 -2.0238 H 0 0 0 0 0 0 0 0 0 1.2536 2.3458 2.1072 H 0 0 0 0 0 0 0 0 0 -0.4674 -1.9670 -4.8967 H 0 0 0 0 0 0 0 0 0 -1.0864 -0.4013 4.8927 H 0 0 0 0 0 0 0 0 0 -1.9144 1.1282 4.5139 H 0 0 0 0 0 0 0 0 0 -2.8427 -0.2545 5.1419 H 0 0 0 0 0 0 0 0 0 4.0026 1.9712 -1.9659 H 0 0 0 0 0 0 0 0 0 3.6267 2.9974 2.1570 H 0 0 0 0 0 0 0 0 0 1 22 1 0 2 0 0 2 22 1 0 2 0 0 3 22 1 0 2 0 0 4 6 1 0 2 0 0 4 12 1 0 2 0 0 5 9 1 0 2 0 0 5 19 1 0 2 0 0 5 30 1 0 2 0 0 6 7 1 0 2 0 0 6 8 1 0 2 0 0 6 23 1 0 2 0 0 7 9 1 0 2 0 0 7 24 1 0 2 0 0 7 25 1 0 2 0 0 8 10 2 0 2 0 0 8 11 1 0 2 0 0 9 26 1 0 2 0 0 9 27 1 0 2 0 0 10 13 1 0 2 0 0 10 28 1 0 2 0 0 11 14 2 0 2 0 0 11 29 1 0 2 0 0 12 15 2 0 2 0 0 12 16 1 0 2 0 0 13 18 2 0 2 0 0 13 31 1 0 2 0 0 14 18 1 0 2 0 0 14 32 1 0 2 0 0 15 20 1 0 2 0 0 15 33 1 0 2 0 0 16 21 2 0 2 0 0 16 34 1 0 2 0 0 17 20 2 0 2 0 0 17 21 1 0 2 0 0 17 22 1 0 2 0 0 18 35 1 0 2 0 0 19 36 1 0 2 0 0 19 37 1 0 2 0 0 19 38 1 0 2 0 0 20 39 1 0 2 0 0 21 40 1 0 2 0 0 M END > FLUOXETINE > 1174 $$$$ edesign 61 63 0 0 0 0 0 0 0 0999 -0.1704 1.5694 0.2887 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5696 0.2295 2.7525 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4634 -0.2327 1.8159 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0522 0.1247 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9620 2.4717 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 2.0861 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8446 -2.0975 3.3051 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1706 2.6587 -1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4112 0.2506 2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 -1.7498 1.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 0.2692 4.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5965 -0.8417 2.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6629 3.4603 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5521 1.2270 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9820 -3.5190 3.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2259 -3.9597 4.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5220 3.6820 -2.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0151 1.8104 -2.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2035 -0.6650 4.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9752 -0.2841 5.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2489 -5.4880 4.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5687 -3.4069 5.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9423 3.9679 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8289 1.7412 0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 3.8535 -3.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2065 1.9820 -3.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5538 3.0020 -4.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0238 3.1097 0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 -0.4026 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 -0.1682 -0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7544 3.4366 0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8611 2.0427 0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2875 -2.2383 1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4678 -2.0769 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 -0.3524 4.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 1.2964 4.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3571 -0.6928 2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1347 -1.8239 2.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8186 4.1311 0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4005 0.1581 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0699 -3.9849 2.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8252 -3.8235 2.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4268 -3.5788 5.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1345 4.3472 -1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5255 1.0139 -1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9415 0.1371 4.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6441 -1.5985 4.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5788 -1.1650 5.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2449 0.4810 5.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 -5.8689 4.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4226 -5.8019 5.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2923 -5.8818 4.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5523 -2.3182 5.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7425 -3.7209 6.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 -3.7878 4.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0984 5.0362 0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6760 1.0738 0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2061 4.6525 -3.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.3194 -4.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 3.1358 -5.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0233 3.5092 0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 9 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 8 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 13 1 0 0 0 0 6 14 2 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 17 2 0 0 0 0 8 18 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 20 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 19 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 23 2 0 0 0 0 13 39 1 0 0 0 0 14 24 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 43 1 0 0 0 0 17 25 1 0 0 0 0 17 44 1 0 0 0 0 18 26 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 28 1 0 0 0 0 23 56 1 0 0 0 0 24 28 2 0 0 0 0 24 57 1 0 0 0 0 25 27 2 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 M END > BEPRIDIL > DISCONTINUED > 1175 $$$$ edesign 53 56 0 0 0 0 0 0 0 0999 -0.0166 1.3736 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2312 2.0724 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4218 1.4028 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2065 -0.7106 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4304 0.0027 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6379 -0.7372 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5656 -2.0603 0.0085 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 -2.6913 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2406 -2.0528 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3870 -4.0751 -0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8062 -4.4871 -1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7436 -6.0163 -1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0985 -6.5468 -1.1373 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8585 -6.0350 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7901 -4.5046 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6266 -7.4714 -1.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0164 -7.9982 -1.7148 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0454 -6.8642 -1.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9895 -7.3758 -3.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7466 -8.9060 -2.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3339 -9.0146 -2.6803 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8593 -0.0963 0.0252 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1547 2.0617 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2037 1.0914 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2245 3.4325 0.0269 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5904 3.8522 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9833 -7.8795 -2.9072 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0826 -8.4077 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3523 1.9509 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9425 -0.5352 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4248 -4.1125 -2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7999 -4.0782 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3837 -6.3259 -2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0723 -6.3909 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8973 -6.3569 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4215 -6.4116 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2879 -4.1090 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2877 -4.1290 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5988 -6.7063 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5505 -5.9443 -2.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0283 -7.1398 -2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7052 -6.9656 -3.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3309 -9.3637 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9852 -9.3613 -3.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8985 0.8729 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6791 -0.6148 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1682 1.5991 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1300 0.4627 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 0.4723 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6359 4.9413 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0930 3.4729 -0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0843 3.4626 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 24 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 26 1 0 0 0 0 3 6 2 0 0 0 0 3 30 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 28 2 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > TERAZOSIN > 1176 $$$$ edesign 54 56 0 0 0 0 0 0 0 0999 0.0659 1.4996 -0.0432 N 0 3 0 0 0 0 0 0 0 0 0 0 0.4181 0.0560 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3822 2.1817 -0.1602 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1696 -0.9845 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1397 -1.4533 -0.4447 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3961 0.4814 1.3605 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0877 -0.3043 1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1219 1.9761 1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3307 0.0296 0.3453 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1469 -1.5215 1.6911 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4948 -0.0278 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1319 1.3769 -1.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8077 1.8651 -1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9603 -2.5940 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5881 -1.7894 -1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5729 1.8245 1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0657 -0.2996 -0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9077 -0.7089 -1.9146 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9246 -3.8289 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7532 -2.4037 1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1274 1.0987 -1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 3.3689 -1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5059 -3.4500 1.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6773 -4.8752 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4655 -4.6866 1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4484 -0.5719 -0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 3.2368 -0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8248 0.3135 2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4235 -0.0423 2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2997 -1.3731 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0657 2.5209 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 2.3406 1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2439 -0.7772 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0348 -0.2621 -2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9853 1.8332 -2.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1943 1.3182 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3172 1.6108 -2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0911 1.5449 2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7739 2.8949 1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 1.2749 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4677 0.5573 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6813 -0.0224 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4738 0.0452 -2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3083 -3.9764 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7848 -1.4376 1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6179 1.3530 -0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7756 1.3699 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9288 0.0273 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5646 3.6254 -0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1476 3.9150 -1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 3.6378 -1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1259 -3.3012 2.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6494 -5.8401 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0535 -5.5041 1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 2 26 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 3 27 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 4 10 2 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 37 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 24 2 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 M CHG 1 1 1 M END > IPRATROPIUM > 1177 $$$$ edesign 52 53 0 0 0 0 0 0 0 0999 -0.0178 1.4636 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1863 2.1872 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3741 1.5334 -0.0124 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0606 -0.5962 -0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2926 -0.7753 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3956 2.5327 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7688 1.8582 -0.0335 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9927 -2.2755 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1679 2.2713 -0.3003 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8270 1.1735 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2874 -3.0467 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9570 1.1306 1.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2368 2.1517 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8589 2.9239 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 3.5733 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1640 3.3443 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8926 -3.3940 -1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8668 -3.4117 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5584 2.7316 -0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2472 3.5289 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5958 3.8491 -0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 4.2379 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0545 -4.1191 1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0803 -4.1013 -1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6628 -4.4611 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8592 -0.5245 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8762 -0.5150 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 3.1588 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3045 3.1493 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4261 -2.5263 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4091 -2.5358 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3507 1.8026 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8982 1.7718 1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1674 1.6037 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6647 3.5364 -1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8583 3.5549 0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0768 4.1342 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9401 3.9513 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1337 3.9698 0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4378 -3.1123 -2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3915 -3.1446 2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7823 2.1246 0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5887 2.1061 -1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1882 4.0589 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3719 4.4562 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5655 4.4747 0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5892 3.4127 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 5.3177 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5068 -4.4049 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5531 -4.3726 -2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5907 -5.0137 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 14 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 16 2 0 0 0 0 4 7 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 33 1 0 0 0 0 12 18 1 0 0 0 0 12 19 2 0 0 0 0 13 34 1 0 0 0 0 14 21 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 23 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 25 2 0 0 0 0 18 41 1 0 0 0 0 19 24 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > PROPAFENONE > 1178 $$$$ edesign 29 28 0 0 0 0 0 0 0 0999 -0.2466 1.4648 0.1341 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0821 0.0293 1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2435 -0.0039 0.5167 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5887 -0.5088 1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7476 -0.4507 2.6214 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0527 0.0720 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 -0.6166 0.6540 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0073 2.2095 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3015 2.0828 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6397 1.4948 1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4409 0.6653 1.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 -2.1023 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0078 -0.4525 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3432 0.0537 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3677 2.0786 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8309 3.2682 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7539 1.8343 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2319 1.5302 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4454 3.1163 -0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0098 2.0605 -1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 1.0363 2.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7836 2.5283 1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5702 0.9422 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5621 1.0396 0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5309 1.4919 2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2126 -0.0757 1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7301 -2.5929 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0441 -2.5623 0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3726 -2.2101 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 5 2 0 0 0 0 2 11 1 0 0 0 0 3 7 1 0 0 0 0 4 7 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 M CHG 1 1 1 M END > METHACHOLINE > 1179 $$$$ edesign 45 46 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -2.0889 -0.1578 -1.2000 O 0 0 0 0 0 0 0 0 0 2.5523 7.0530 0.3667 O 0 0 0 0 0 0 0 0 0 -2.7914 -2.5675 0.1407 N 0 0 0 0 0 0 0 0 0 3.2024 4.9703 -0.0001 N 0 0 0 0 0 0 0 0 0 -2.7012 -4.0293 0.2546 C 0 0 0 0 0 0 0 0 0 -1.4133 -2.0590 0.1302 C 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 -1.9759 -4.3960 1.5509 C 0 0 0 0 0 0 0 0 0 -4.1093 -4.6274 0.2713 C 0 0 0 0 0 0 0 0 0 -1.9243 -4.5869 -0.9398 C 0 0 0 0 0 0 0 0 0 1.5773 3.1883 0.0041 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0.4694 4.2090 0.0204 C 0 0 0 0 0 0 0 0 0 1.2782 1.8352 -0.0003 C 0 0 0 0 0 0 0 0 0 2.9007 3.6050 -0.0054 C 0 0 0 0 0 0 0 0 0 0.9109 5.4301 0.8274 C 0 0 0 0 0 0 0 0 0 2.2789 5.8715 0.3817 C 0 0 0 0 0 0 0 0 0 2.3033 0.8998 -0.0164 C 0 0 0 0 0 0 0 0 0 3.9228 2.6643 -0.0203 C 0 0 0 0 0 0 0 0 0 3.6212 1.3164 -0.0262 C 0 0 0 0 0 0 0 0 0 -0.9132 -2.3457 1.0553 H 0 0 0 0 0 0 0 0 0 -0.8764 -2.4817 -0.7190 H 0 0 0 0 0 0 0 0 0 -3.1798 -2.3710 -0.7696 H 0 0 0 0 0 0 0 0 0 -1.9701 -0.1109 0.8621 H 0 0 0 0 0 0 0 0 0 -2.5294 -3.9987 2.4018 H 0 0 0 0 0 0 0 0 0 -1.9090 -5.4806 1.6354 H 0 0 0 0 0 0 0 0 0 -0.9727 -3.9699 1.5390 H 0 0 0 0 0 0 0 0 0 -4.6260 -4.3661 -0.6523 H 0 0 0 0 0 0 0 0 0 -4.0424 -5.7121 0.3558 H 0 0 0 0 0 0 0 0 0 -4.6628 -4.2301 1.1221 H 0 0 0 0 0 0 0 0 0 -0.9211 -4.1608 -0.9516 H 0 0 0 0 0 0 0 0 0 -1.8574 -5.6716 -0.8552 H 0 0 0 0 0 0 0 0 0 -2.4410 -4.3257 -1.8633 H 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0.2401 4.5124 -1.0012 H 0 0 0 0 0 0 0 0 0 -0.4190 3.7733 0.4777 H 0 0 0 0 0 0 0 0 0 0.2002 6.2421 0.6735 H 0 0 0 0 0 0 0 0 0 0.9410 5.1728 1.8862 H 0 0 0 0 0 0 0 0 0 4.0848 5.2696 -0.2697 H 0 0 0 0 0 0 0 0 0 2.0710 -0.1549 -0.0210 H 0 0 0 0 0 0 0 0 0 4.9535 2.9870 -0.0280 H 0 0 0 0 0 0 0 0 0 4.4169 0.5862 -0.0381 H 0 0 0 0 0 0 0 0 0 -1.5834 -0.5511 -1.9244 H 0 0 0 0 0 0 0 0 0 1 13 1 0 2 0 0 1 15 1 0 2 0 0 8 2 1 0 2 0 0 2 45 1 0 2 0 0 3 18 2 0 2 0 0 4 6 1 0 2 0 0 4 7 1 0 2 0 0 4 24 1 0 2 0 0 5 16 1 0 2 0 0 5 18 1 0 2 0 0 5 41 1 0 2 0 0 6 9 1 0 2 0 0 6 10 1 0 2 0 0 6 11 1 0 2 0 0 7 8 1 0 2 0 0 7 22 1 0 2 0 0 7 23 1 0 2 0 0 8 13 1 0 2 0 0 8 25 1 0 2 0 0 9 26 1 0 2 0 0 9 27 1 0 2 0 0 9 28 1 0 2 0 0 10 29 1 0 2 0 0 10 30 1 0 2 0 0 10 31 1 0 2 0 0 11 32 1 0 2 0 0 11 33 1 0 2 0 0 11 34 1 0 2 0 0 12 14 1 0 2 0 0 12 15 1 0 2 0 0 12 16 2 0 2 0 0 13 35 1 0 2 0 0 13 36 1 0 2 0 0 14 17 1 0 2 0 0 14 37 1 0 2 0 0 14 38 1 0 2 0 0 15 19 2 0 2 0 0 16 20 1 0 2 0 0 17 18 1 0 2 0 0 17 39 1 0 2 0 0 17 40 1 0 2 0 0 19 21 1 0 2 0 0 19 42 1 0 2 0 0 20 21 2 0 2 0 0 20 43 1 0 2 0 0 21 44 1 0 2 0 0 M END > CARTEOLOL > 1180 $$$$ edesign 51 52 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 6.7643 5.0880 -0.0352 O 0 0 0 0 0 0 0 0 0 9.4711 4.6583 0.8297 O 0 0 0 0 0 0 0 0 0 10.3845 6.4703 2.8958 N 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 -1.6293 -2.0459 -0.1117 C 0 0 0 0 0 0 0 0 0 -1.8758 -1.3504 1.2286 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 1.3449 1.8564 -0.0008 C 0 0 0 0 0 0 0 0 0 1.3955 3.3855 0.0069 C 0 0 0 0 0 0 0 0 0 2.8321 3.8407 -0.0044 C 0 0 0 0 0 0 0 0 0 8.6284 5.6675 1.3895 C 0 0 0 0 0 0 0 0 0 9.0260 5.9135 2.8463 C 0 0 0 0 0 0 0 0 0 10.7027 6.6817 4.3142 C 0 0 0 0 0 0 0 0 0 7.1709 5.2058 1.3296 C 0 0 0 0 0 0 0 0 0 3.4785 4.0556 -1.2075 C 0 0 0 0 0 0 0 0 0 3.4997 4.0482 1.1885 C 0 0 0 0 0 0 0 0 0 5.4689 4.6771 -0.0250 C 0 0 0 0 0 0 0 0 0 12.2203 6.6523 4.5064 C 0 0 0 0 0 0 0 0 0 10.1581 8.0396 4.7621 C 0 0 0 0 0 0 0 0 0 4.7952 4.4733 -1.2206 C 0 0 0 0 0 0 0 0 0 4.8164 4.4659 1.1809 C 0 0 0 0 0 0 0 0 0 -2.1759 0.1106 -0.4580 H 0 0 0 0 0 0 0 0 0 -2.5008 -2.3966 -0.6645 H 0 0 0 0 0 0 0 0 0 -0.7357 -2.6635 -0.2013 H 0 0 0 0 0 0 0 0 0 -1.1443 -1.5104 2.0207 H 0 0 0 0 0 0 0 0 0 -2.9094 -1.2435 1.5576 H 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 1.8549 1.4715 0.8823 H 0 0 0 0 0 0 0 0 0 1.8379 1.4811 -0.8976 H 0 0 0 0 0 0 0 0 0 0.8855 3.7704 -0.8762 H 0 0 0 0 0 0 0 0 0 0.9025 3.7608 0.9037 H 0 0 0 0 0 0 0 0 0 8.7406 6.5909 0.8213 H 0 0 0 0 0 0 0 0 0 8.9991 4.9717 3.3943 H 0 0 0 0 0 0 0 0 0 8.3281 6.6176 3.2995 H 0 0 0 0 0 0 0 0 0 10.2455 5.8923 4.9108 H 0 0 0 0 0 0 0 0 0 11.0061 5.7481 2.5637 H 0 0 0 0 0 0 0 0 0 6.5379 5.9346 1.8358 H 0 0 0 0 0 0 0 0 0 7.0759 4.2379 1.8219 H 0 0 0 0 0 0 0 0 0 2.9538 3.8964 -2.1380 H 0 0 0 0 0 0 0 0 0 2.9911 3.8840 2.1271 H 0 0 0 0 0 0 0 0 0 12.6774 7.4418 3.9099 H 0 0 0 0 0 0 0 0 0 12.4563 6.8092 5.5589 H 0 0 0 0 0 0 0 0 0 12.6082 5.6849 4.1873 H 0 0 0 0 0 0 0 0 0 10.6153 8.8291 4.1656 H 0 0 0 0 0 0 0 0 0 9.0770 8.0606 4.6252 H 0 0 0 0 0 0 0 0 0 10.3942 8.1965 5.8146 H 0 0 0 0 0 0 0 0 0 5.2999 4.6406 -2.1606 H 0 0 0 0 0 0 0 0 0 5.3376 4.6275 2.1129 H 0 0 0 0 0 0 0 0 0 9.3418 3.8603 1.3602 H 0 0 0 0 0 0 0 0 0 1 8 1 0 2 0 0 1 9 1 0 2 0 0 2 15 1 0 2 0 0 2 18 1 0 2 0 0 12 3 1 0 2 0 0 3 51 1 0 2 0 0 4 13 1 0 2 0 0 4 14 1 0 2 0 0 4 38 1 0 2 0 0 5 6 1 0 2 0 0 5 7 1 0 2 0 0 5 8 1 0 2 0 0 5 23 1 0 2 0 0 6 7 1 0 2 0 0 6 24 1 0 2 0 0 6 25 1 0 2 0 0 7 26 1 0 2 0 0 7 27 1 0 2 0 0 8 28 1 0 2 0 0 8 29 1 0 2 0 0 9 10 1 0 2 0 0 9 30 1 0 2 0 0 9 31 1 0 2 0 0 10 11 1 0 2 0 0 10 32 1 0 2 0 0 10 33 1 0 2 0 0 11 16 2 0 2 0 0 11 17 1 0 2 0 0 12 13 1 0 2 0 0 12 15 1 0 2 0 0 12 34 1 0 2 0 0 13 35 1 0 2 0 0 13 36 1 0 2 0 0 14 19 1 0 2 0 0 14 20 1 0 2 0 0 14 37 1 0 2 0 0 15 39 1 0 2 0 0 15 40 1 0 2 0 0 16 21 1 0 2 0 0 16 41 1 0 2 0 0 17 22 2 0 2 0 0 17 42 1 0 2 0 0 18 21 2 0 2 0 0 18 22 1 0 2 0 0 19 43 1 0 2 0 0 19 44 1 0 2 0 0 19 45 1 0 2 0 0 20 46 1 0 2 0 0 20 47 1 0 2 0 0 20 48 1 0 2 0 0 21 49 1 0 2 0 0 22 50 1 0 2 0 0 M END > BETAXOLOL > 1181 $$$$ edesign 46 46 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 -2.0656 -0.1709 1.2420 O 0 0 0 0 0 0 0 0 0 7.9383 3.9241 2.5545 O 0 0 0 0 0 0 0 0 0 7.8542 3.9155 0.3462 O 0 0 0 0 0 0 0 0 0 -2.7933 -2.5555 -0.2311 N 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 -1.4157 -2.0577 -0.1212 C 0 0 0 0 0 0 0 0 0 -2.7055 -4.0166 -0.3563 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 -4.0075 -4.6500 0.1381 C 0 0 0 0 0 0 0 0 0 -2.4813 -4.3902 -1.8229 C 0 0 0 0 0 0 0 0 0 3.9153 2.6708 -0.0205 C 0 0 0 0 0 0 0 0 0 5.3519 3.1259 -0.0312 C 0 0 0 0 0 0 0 0 0 1.2782 1.8352 -0.0003 C 0 0 0 0 0 0 0 0 0 2.8956 3.6045 -0.0062 C 0 0 0 0 0 0 0 0 0 3.6192 1.3203 -0.0311 C 0 0 0 0 0 0 0 0 0 1.5779 3.1898 0.0041 C 0 0 0 0 0 0 0 0 0 2.3031 0.9004 -0.0208 C 0 0 0 0 0 0 0 0 0 5.8513 3.2724 1.4076 C 0 0 0 0 0 0 0 0 0 7.2879 3.7275 1.3969 C 0 0 0 0 0 0 0 0 0 9.3224 4.3626 2.5441 C 0 0 0 0 0 0 0 0 0 -1.9862 -0.1019 -0.8214 H 0 0 0 0 0 0 0 0 0 -0.9406 -2.4942 0.7573 H 0 0 0 0 0 0 0 0 0 -0.8559 -2.3374 -1.0137 H 0 0 0 0 0 0 0 0 0 -1.8724 -4.3831 0.2435 H 0 0 0 0 0 0 0 0 0 -3.2413 -2.3667 0.6530 H 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 -4.8405 -4.2834 -0.4617 H 0 0 0 0 0 0 0 0 0 -3.9423 -5.7341 0.0452 H 0 0 0 0 0 0 0 0 0 -4.1672 -4.3838 1.1830 H 0 0 0 0 0 0 0 0 0 -3.3143 -4.0236 -2.4227 H 0 0 0 0 0 0 0 0 0 -1.5537 -3.9390 -2.1751 H 0 0 0 0 0 0 0 0 0 -2.4161 -5.4743 -1.9158 H 0 0 0 0 0 0 0 0 0 5.9623 2.3900 -0.5545 H 0 0 0 0 0 0 0 0 0 5.4248 4.0868 -0.5406 H 0 0 0 0 0 0 0 0 0 -1.5464 -0.5720 1.9524 H 0 0 0 0 0 0 0 0 0 3.1295 4.6588 -0.0024 H 0 0 0 0 0 0 0 0 0 4.4174 0.5929 -0.0467 H 0 0 0 0 0 0 0 0 0 5.2409 4.0083 1.9309 H 0 0 0 0 0 0 0 0 0 5.7784 2.3115 1.9170 H 0 0 0 0 0 0 0 0 0 0.7818 3.9194 0.0197 H 0 0 0 0 0 0 0 0 0 2.0723 -0.1546 -0.0240 H 0 0 0 0 0 0 0 0 0 9.9328 3.6267 2.0208 H 0 0 0 0 0 0 0 0 0 9.3953 5.3235 2.0347 H 0 0 0 0 0 0 0 0 0 9.6782 4.4670 3.5691 H 0 0 0 0 0 0 0 0 0 1 9 1 0 2 0 0 1 14 1 0 2 0 0 6 2 1 0 2 0 0 2 37 1 0 2 0 0 3 20 1 0 2 0 0 3 21 1 0 2 0 0 4 20 2 0 2 0 0 5 7 1 0 2 0 0 5 8 1 0 2 0 0 5 26 1 0 2 0 0 6 7 1 0 2 0 0 6 9 1 0 2 0 0 6 22 1 0 2 0 0 7 23 1 0 2 0 0 7 24 1 0 2 0 0 8 10 1 0 2 0 0 8 11 1 0 2 0 0 8 25 1 0 2 0 0 9 27 1 0 2 0 0 9 28 1 0 2 0 0 10 29 1 0 2 0 0 10 30 1 0 2 0 0 10 31 1 0 2 0 0 11 32 1 0 2 0 0 11 33 1 0 2 0 0 11 34 1 0 2 0 0 12 13 1 0 2 0 0 12 15 2 0 2 0 0 12 16 1 0 2 0 0 13 19 1 0 2 0 0 13 35 1 0 2 0 0 13 36 1 0 2 0 0 14 17 2 0 2 0 0 14 18 1 0 2 0 0 15 17 1 0 2 0 0 15 38 1 0 2 0 0 16 18 2 0 2 0 0 16 39 1 0 2 0 0 17 42 1 0 2 0 0 18 43 1 0 2 0 0 19 20 1 0 2 0 0 19 40 1 0 2 0 0 19 41 1 0 2 0 0 21 44 1 0 2 0 0 21 45 1 0 2 0 0 21 46 1 0 2 0 0 M END > ESMOLOL > 1182 $$$$ edesign 30 31 0 0 0 0 0 0 0 0 0 -0.0203 1.7760 -0.1235 S 0 0 0 0 0 0 0 0 0 -7.8021 2.6774 1.5749 O 0 0 0 0 0 0 0 0 0 -5.6588 2.3512 2.0030 O 0 0 0 0 0 0 0 0 0 -0.9127 -2.1404 0.0556 O 0 0 0 0 0 0 0 0 0 -6.5161 1.0504 0.2353 C 0 0 0 0 0 0 0 0 0 -5.1036 0.5286 0.1754 C 0 0 0 0 0 0 0 0 0 -4.8588 -0.8200 0.3652 C 0 0 0 0 0 0 0 0 0 -4.0578 1.3993 -0.0754 C 0 0 0 0 0 0 0 0 0 -2.5079 -0.4301 0.0656 C 0 0 0 0 0 0 0 0 0 -6.8775 1.6988 -1.1026 C 0 0 0 0 0 0 0 0 0 -3.5682 -1.3041 0.3121 C 0 0 0 0 0 0 0 0 0 -2.7624 0.9283 -0.1311 C 0 0 0 0 0 0 0 0 0 -6.6273 2.0739 1.3358 C 0 0 0 0 0 0 0 0 0 -1.1215 -0.9421 0.0073 C 0 0 0 0 0 0 0 0 0 -0.0006 -0.0080 -0.1085 C 0 0 0 0 0 0 0 0 0 1.3556 -0.2792 -0.2358 C 0 0 0 0 0 0 0 0 0 2.2009 0.7966 -0.3269 C 0 0 0 0 0 0 0 0 0 1.6829 2.0537 -0.2892 C 0 0 0 0 0 0 0 0 0 -7.1999 0.2256 0.4358 H 0 0 0 0 0 0 0 0 0 -5.6800 -1.4950 0.5561 H 0 0 0 0 0 0 0 0 0 -4.2560 2.4501 -0.2270 H 0 0 0 0 0 0 0 0 0 -6.1937 2.5236 -1.3030 H 0 0 0 0 0 0 0 0 0 -6.7971 0.9585 -1.8986 H 0 0 0 0 0 0 0 0 0 -7.8992 2.0762 -1.0592 H 0 0 0 0 0 0 0 0 0 -3.3785 -2.3568 0.4611 H 0 0 0 0 0 0 0 0 0 -1.9470 1.6090 -0.3269 H 0 0 0 0 0 0 0 0 0 1.7279 -1.2927 -0.2615 H 0 0 0 0 0 0 0 0 0 3.2659 0.6474 -0.4271 H 0 0 0 0 0 0 0 0 0 2.2060 2.9967 -0.3489 H 0 0 0 0 0 0 0 0 0 -7.8735 3.3342 2.2811 H 0 0 0 0 0 0 0 0 0 1 15 1 0 2 0 0 1 18 1 0 2 0 0 2 13 1 0 2 0 0 2 30 1 0 2 0 0 3 13 2 0 2 0 0 4 14 2 0 2 0 0 5 6 1 0 2 0 0 5 10 1 0 2 0 0 5 13 1 0 2 0 0 5 19 1 0 2 0 0 6 7 2 0 2 0 0 6 8 1 0 2 0 0 7 11 1 0 2 0 0 7 20 1 0 2 0 0 8 12 2 0 2 0 0 8 21 1 0 2 0 0 9 11 2 0 2 0 0 9 12 1 0 2 0 0 9 14 1 0 2 0 0 10 22 1 0 2 0 0 10 23 1 0 2 0 0 10 24 1 0 2 0 0 11 25 1 0 2 0 0 12 26 1 0 2 0 0 14 15 1 0 2 0 0 15 16 2 0 2 0 0 16 17 1 0 2 0 0 16 27 1 0 2 0 0 17 18 2 0 2 0 0 17 28 1 0 2 0 0 18 29 1 0 2 0 0 M END > SUPROFEN > DISCONTINUED > 1183 $$$$ edesign 34 36 0 0 0 0 0 0 0 0999 -0.0187 1.5258 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 2.0553 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 -0.5109 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1567 1.5485 1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1775 0.0187 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1328 1.5619 -1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1536 0.0321 -1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 -0.4975 -1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8936 -0.4747 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8697 -0.4613 -2.5264 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2479 0.0471 -2.5369 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 -1.9912 -2.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 -0.1002 -3.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 1.8868 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 1.8773 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 -0.3814 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 3.1452 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2319 -0.1594 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 -1.6008 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1793 1.9258 1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 1.9000 2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7046 -0.3424 2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6057 1.9230 -2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1554 1.9392 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7330 -1.5874 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 -0.1364 -2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 -0.0975 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9084 -1.5646 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6791 -0.3013 -3.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1864 1.0494 -2.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8679 -2.3684 -2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4007 -2.3427 -3.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4177 -2.3522 -1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 M END > RIMANTADINE > 1184 $$$$ edesign 151154 0 0 0 0 0 0 0 0999 0.1437 0.3080 -0.1913 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1458 1.5193 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3156 2.1731 0.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1443 2.2510 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5841 1.5737 -0.3968 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3554 3.5316 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1759 3.3943 -0.4506 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4352 1.6282 0.3916 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8357 0.2761 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7327 2.5391 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0852 4.4389 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1348 0.5967 1.3418 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1382 1.0756 -0.7144 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2772 2.7067 1.0815 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2306 0.0183 1.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7534 -0.5733 -0.1590 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4841 3.9134 -0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2996 0.3914 -0.2322 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5371 3.2128 2.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6272 2.1329 1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1090 -1.7976 0.5371 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9498 -0.3515 -1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2846 1.4238 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3201 -1.5295 1.4363 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4692 -2.8797 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9729 -1.3803 -0.9241 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9689 -0.4423 2.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7020 -2.8144 2.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3464 -4.2493 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9018 -1.5415 0.4918 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6930 -2.7025 -1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2175 -0.0737 3.2577 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8694 -4.3893 1.2283 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8207 -5.4682 -0.6331 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2143 -1.8934 0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0460 -2.8729 -3.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1451 -3.7005 -0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2514 0.5662 2.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8400 0.9175 4.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8035 -5.1784 -2.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9036 -6.6201 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8443 -4.9890 -1.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 0.9349 3.1327 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0886 1.2861 5.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2811 -7.8703 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2747 -5.9658 -0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4656 1.5325 2.2652 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1224 1.9260 4.2354 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6885 -8.2814 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2691 -8.9427 -0.0034 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9074 -7.2381 -1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2757 0.4714 1.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2886 2.2703 4.9861 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5412 -8.5353 1.1573 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3077 -9.1294 -1.1811 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2633 -8.1436 -0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0947 3.6037 5.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8688 -10.0451 -2.1238 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9935 -9.6706 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7916 -9.4660 -1.2463 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3142 4.0363 6.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3727 -9.6693 -3.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9717 -10.6532 0.0198 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3004 -8.9763 -1.0426 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6689 -9.4484 -2.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4667 -9.8488 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4592 4.1020 5.4258 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3328 -7.6236 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5583 1.3844 -1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2706 -2.1341 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0162 -0.3143 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3553 3.9061 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9134 3.5052 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8281 2.6327 1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6613 2.1331 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5162 4.4776 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1622 5.4398 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5803 -0.0509 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4422 3.5380 0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2154 4.6122 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6178 3.8576 -1.7603 H 0 0 0 0 0 0 0 0 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1.3513 3.4232 0.1952 C 0 0 0 0 0 0 0 0 0 -6.7166 -3.9282 -0.0059 C 0 0 0 0 0 0 0 0 0 0.1723 0.5282 -5.0938 C 0 0 0 0 0 0 0 0 0 -3.3065 -2.6393 -1.5914 H 0 0 0 0 0 0 0 0 0 -1.9204 0.2626 1.8176 H 0 0 0 0 0 0 0 0 0 0.4739 -0.2525 -0.9487 H 0 0 0 0 0 0 0 0 0 0.5501 -0.3914 0.8242 H 0 0 0 0 0 0 0 0 0 -3.2955 -0.7214 3.4033 H 0 0 0 0 0 0 0 0 0 -4.9111 -0.9264 2.6849 H 0 0 0 0 0 0 0 0 0 -3.8809 -2.3479 2.9786 H 0 0 0 0 0 0 0 0 0 -3.8462 0.9457 -0.6342 H 0 0 0 0 0 0 0 0 0 -6.1440 -0.6970 -4.6694 H 0 0 0 0 0 0 0 0 0 -5.2771 2.4645 -1.9414 H 0 0 0 0 0 0 0 0 0 -6.4208 1.6452 -3.9617 H 0 0 0 0 0 0 0 0 0 1.8575 1.4561 0.9128 H 0 0 0 0 0 0 0 0 0 1.7814 1.5950 -0.8601 H 0 0 0 0 0 0 0 0 0 0.8913 -0.9428 -3.6938 H 0 0 0 0 0 0 0 0 0 -0.5235 -1.4599 -4.6421 H 0 0 0 0 0 0 0 0 0 0.7351 3.8631 -0.5891 H 0 0 0 0 0 0 0 0 0 2.3786 3.7715 0.0884 H 0 0 0 0 0 0 0 0 0 -6.3695 -4.6408 0.7423 H 0 0 0 0 0 0 0 0 0 -7.4082 -3.2239 0.4565 H 0 0 0 0 0 0 0 0 0 -7.2249 -4.4626 -0.8084 H 0 0 0 0 0 0 0 0 0 0.8313 0.1958 -5.8958 H 0 0 0 0 0 0 0 0 0 -0.7812 0.8465 -5.5154 H 0 0 0 0 0 0 0 0 0 0.6336 1.3636 -4.5671 H 0 0 0 0 0 0 0 0 0 0.8746 4.8328 1.5419 H 0 0 0 0 0 0 0 0 0 -0.1456 3.5758 1.5233 H 0 0 0 0 0 0 0 0 0 1 19 1 0 2 0 0 2 15 1 0 2 0 0 2 24 1 0 2 0 0 3 16 1 0 2 0 0 3 25 1 0 2 0 0 4 18 1 0 2 0 0 4 27 1 0 2 0 0 5 16 2 0 2 0 0 6 18 2 0 2 0 0 7 12 1 0 2 0 0 7 13 1 0 2 0 0 7 30 1 0 2 0 0 8 26 1 0 2 0 0 8 52 1 0 2 0 0 8 53 1 0 2 0 0 9 10 1 0 2 0 0 9 11 1 0 2 0 0 9 14 1 0 2 0 0 9 29 1 0 2 0 0 10 12 2 0 2 0 0 10 16 1 0 2 0 0 11 13 2 0 2 0 0 11 18 1 0 2 0 0 12 15 1 0 2 0 0 13 17 1 0 2 0 0 14 19 1 0 2 0 0 14 20 2 0 2 0 0 15 31 1 0 2 0 0 15 32 1 0 2 0 0 17 33 1 0 2 0 0 17 34 1 0 2 0 0 17 35 1 0 2 0 0 19 21 2 0 2 0 0 20 22 1 0 2 0 0 20 36 1 0 2 0 0 21 23 1 0 2 0 0 21 37 1 0 2 0 0 22 23 2 0 2 0 0 22 38 1 0 2 0 0 23 39 1 0 2 0 0 24 26 1 0 2 0 0 24 40 1 0 2 0 0 24 41 1 0 2 0 0 25 28 1 0 2 0 0 25 42 1 0 2 0 0 25 43 1 0 2 0 0 26 44 1 0 2 0 0 26 45 1 0 2 0 0 27 46 1 0 2 0 0 27 47 1 0 2 0 0 27 48 1 0 2 0 0 28 49 1 0 2 0 0 28 50 1 0 2 0 0 28 51 1 0 2 0 0 M END > AMLODIPINE > 1186 $$$$ edesign 36 36 0 0 0 0 0 0 0 0999 -0.0167 1.3830 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8064 3.0729 2.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1698 2.0897 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1644 2.8581 1.4609 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3319 2.1186 0.0199 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2806 2.7628 3.6743 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8316 2.2501 1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 -0.6810 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3804 1.4126 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3992 0.0260 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0628 1.5645 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6572 3.8245 4.0099 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1662 -0.6999 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1542 3.4199 -0.5433 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1775 3.6983 2.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5486 2.1085 -0.0219 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8210 -2.0866 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6034 1.1445 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1552 3.1696 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5849 3.1061 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1450 2.8789 2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8824 1.2625 1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2269 -1.7609 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 -0.5013 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0544 4.4928 4.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5729 4.2455 3.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5018 3.8755 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1266 4.6859 2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8641 3.0695 2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2436 -2.3103 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2258 -2.3198 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7305 -2.6874 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5160 0.5246 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5649 1.6581 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5341 0.5156 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 2 5 1 0 0 0 0 2 7 2 0 0 0 0 2 16 1 0 0 0 0 3 9 2 0 0 0 0 3 14 1 0 0 0 0 4 10 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 12 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 25 1 0 0 0 0 13 16 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > MIDODRINE > 1187 $$$$ edesign 44 45 0 0 0 0 0 0 0 0 0 -2.7660 3.0139 0.2588 Cl 0 0 0 0 0 0 0 0 0 -3.2689 4.1355 3.1285 Cl 0 0 0 0 0 0 0 0 0 -0.0162 1.3453 0.0094 O 0 0 0 0 0 0 0 0 0 -5.0399 1.0315 -0.7475 O 0 0 0 0 0 0 0 0 0 1.0640 -0.5981 -0.0113 O 0 0 0 0 0 0 0 0 0 -5.8213 -1.0281 -1.0496 O 0 0 0 0 0 0 0 0 0 -2.3345 -2.8026 0.0004 N 0 0 0 0 0 0 0 0 0 -2.5147 0.0219 0.0262 C 0 0 0 0 0 0 0 0 0 -1.2129 -0.7277 0.0097 C 0 0 0 0 0 0 0 0 0 -3.6530 -0.8801 -0.3584 C 0 0 0 0 0 0 0 0 0 -2.7576 0.5643 1.4111 C 0 0 0 0 0 0 0 0 0 -1.1779 -2.0715 0.0017 C 0 0 0 0 0 0 0 0 0 -3.5202 -2.2178 -0.3517 C 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0.1514 -2.7814 -0.0054 C 0 0 0 0 0 0 0 0 0 -4.6919 -3.0839 -0.7366 C 0 0 0 0 0 0 0 0 0 -4.8907 -0.3097 -0.7357 C 0 0 0 0 0 0 0 0 0 -2.8855 1.9273 1.6074 C 0 0 0 0 0 0 0 0 0 -2.8580 -0.3011 2.4845 C 0 0 0 0 0 0 0 0 0 -3.1086 2.4248 2.8804 C 0 0 0 0 0 0 0 0 0 -3.0811 0.1954 3.7551 C 0 0 0 0 0 0 0 0 0 -3.2031 1.5581 3.9540 C 0 0 0 0 0 0 0 0 0 1.3460 1.7769 -0.0013 C 0 0 0 0 0 0 0 0 0 -6.3808 1.2943 -1.1657 C 0 0 0 0 0 0 0 0 0 1.3966 3.3060 0.0065 C 0 0 0 0 0 0 0 0 0 -2.4602 0.8514 -0.6788 H 0 0 0 0 0 0 0 0 0 -2.3130 -3.7406 0.2463 H 0 0 0 0 0 0 0 0 0 -0.0123 -3.8590 -0.0110 H 0 0 0 0 0 0 0 0 0 0.7118 -2.4944 -0.8951 H 0 0 0 0 0 0 0 0 0 0.7160 -2.5043 0.8848 H 0 0 0 0 0 0 0 0 0 -4.4038 -4.1333 -0.6744 H 0 0 0 0 0 0 0 0 0 -5.5227 -2.8943 -0.0570 H 0 0 0 0 0 0 0 0 0 -4.9965 -2.8506 -1.7568 H 0 0 0 0 0 0 0 0 0 -2.7625 -1.3658 2.3303 H 0 0 0 0 0 0 0 0 0 -3.1598 -0.4815 4.5929 H 0 0 0 0 0 0 0 0 0 -3.3771 1.9454 4.9470 H 0 0 0 0 0 0 0 0 0 1.8560 1.3920 0.8818 H 0 0 0 0 0 0 0 0 0 1.8390 1.4016 -0.8980 H 0 0 0 0 0 0 0 0 0 -6.5493 2.3709 -1.1906 H 0 0 0 0 0 0 0 0 0 -6.5392 0.8786 -2.1607 H 0 0 0 0 0 0 0 0 0 -7.0769 0.8338 -0.4645 H 0 0 0 0 0 0 0 0 0 0.9035 3.6814 0.9032 H 0 0 0 0 0 0 0 0 0 2.4356 3.6353 -0.0017 H 0 0 0 0 0 0 0 0 0 0.8866 3.6909 -0.8766 H 0 0 0 0 0 0 0 0 0 1 18 1 0 2 0 0 2 20 1 0 2 0 0 3 14 1 0 2 0 0 3 23 1 0 2 0 0 4 17 1 0 2 0 0 4 24 1 0 2 0 0 5 14 2 0 2 0 0 6 17 2 0 2 0 0 7 12 1 0 2 0 0 7 13 1 0 2 0 0 7 27 1 0 2 0 0 8 9 1 0 2 0 0 8 10 1 0 2 0 0 8 11 1 0 2 0 0 8 26 1 0 2 0 0 9 12 2 0 2 0 0 9 14 1 0 2 0 0 10 13 2 0 2 0 0 10 17 1 0 2 0 0 11 18 2 0 2 0 0 11 19 1 0 2 0 0 12 15 1 0 2 0 0 13 16 1 0 2 0 0 15 28 1 0 2 0 0 15 29 1 0 2 0 0 15 30 1 0 2 0 0 16 31 1 0 2 0 0 16 32 1 0 2 0 0 16 33 1 0 2 0 0 18 20 1 0 2 0 0 19 21 2 0 2 0 0 19 34 1 0 2 0 0 20 22 2 0 2 0 0 21 22 1 0 2 0 0 21 35 1 0 2 0 0 22 36 1 0 2 0 0 23 25 1 0 2 0 0 23 37 1 0 2 0 0 23 38 1 0 2 0 0 24 39 1 0 2 0 0 24 40 1 0 2 0 0 24 41 1 0 2 0 0 25 42 1 0 2 0 0 25 43 1 0 2 0 0 25 44 1 0 2 0 0 M END > FELODIPINE > 1188 $$$$ edesign 52 54 0 0 0 0 0 0 0 0999 -0.0184 1.5028 0.0103 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2758 2.0180 -1.3411 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9692 2.1497 0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2221 0.0097 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3066 2.2816 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1791 2.8749 1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7138 3.3368 2.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3752 3.2045 3.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5048 2.6059 2.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3256 -0.5438 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5095 -1.9139 -0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5897 -2.7304 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5142 -2.1769 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6974 -0.8068 0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8090 4.0825 3.8927 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 3.4573 -1.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1177 4.0422 -2.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8828 3.4297 -3.5953 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5958 1.9904 -3.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7246 1.4055 -2.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6253 3.9449 -4.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 3.5471 -5.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8082 2.1250 -6.0093 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8987 1.8180 -6.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9872 0.3253 -7.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9435 -0.1973 -7.8512 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1974 -0.4011 -6.5120 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0078 1.7325 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6696 1.9214 -0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2238 2.9782 1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0114 3.5651 4.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5401 2.5023 2.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0442 0.0941 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 -2.3463 -1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7338 -3.8007 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2324 -2.8148 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5599 -0.3744 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6968 3.9521 -0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 3.6161 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1161 3.8391 -3.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0437 5.1195 -2.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 1.8316 -3.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3038 1.4956 -4.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7230 1.6086 -1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5633 0.3282 -2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 3.5241 -5.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5457 5.0315 -4.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6305 4.0034 -6.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7198 3.8920 -5.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7380 2.2965 -7.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8273 2.1851 -6.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0002 -1.1551 -7.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 16 1 0 0 0 0 2 20 1 0 0 0 0 3 9 1 0 0 0 0 3 5 2 0 0 0 0 4 14 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 6 7 2 0 0 0 0 6 30 1 0 0 0 0 7 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10