# Name: 16 17 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:15 2004 @MOLECULE 16 17 1 29 30 1 0 0 SMALL GASTEIGER @ATOM 1 N1 3.5890 1.9455 2.2094 N.ar 1 <1> -0.2893 2 C2 2.5489 2.0853 1.3762 C.ar 1 <1> 0.0211 3 C3 2.2766 1.1107 0.4087 C.ar 1 <1> 0.0098 4 C4 3.1066 -0.0135 0.3232 C.ar 1 <1> -0.0449 5 C5 4.1853 -0.1307 1.2079 C.ar 1 <1> -0.0362 6 C6 4.4007 0.8808 2.1516 C.ar 1 <1> 0.0152 7 C7 1.1041 1.2698 -0.5295 C.3 1 <1> 0.1033 8 O8 0.9402 2.6521 -0.8573 O.3 1 <1> -0.3824 9 C9 -0.1493 0.7593 0.1402 C.2 1 <1> -0.0503 10 C10 -0.8197 -0.2724 -0.3904 C.2 1 <1> -0.0557 11 C11 -2.0482 -0.7728 0.2660 C.ar 1 <1> -0.0252 12 C12 -3.0319 0.1284 0.6903 C.ar 1 <1> -0.0546 13 C13 -4.1940 -0.3449 1.3112 C.ar 1 <1> -0.0612 14 C14 -4.3723 -1.7195 1.5078 C.ar 1 <1> -0.0617 15 C15 -3.3886 -2.6208 1.0836 C.ar 1 <1> -0.0612 16 C16 -2.2265 -2.1474 0.4626 C.ar 1 <1> -0.0546 17 H17 1.9132 2.9601 1.4519 H 1 <1> 0.0914 18 H18 2.9168 -0.7821 -0.4173 H 1 <1> 0.0642 19 H19 4.8433 -0.9910 1.1629 H 1 <1> 0.0687 20 H20 5.2324 0.8019 2.8424 H 1 <1> 0.0910 21 H21 1.2773 0.6866 -1.4459 H 1 <1> 0.0696 22 H22 0.2014 2.7446 -1.4473 H 1 <1> 0.2107 23 H23 -0.5084 1.2296 1.0544 H 1 <1> 0.0602 24 H24 -0.4606 -0.7427 -1.3046 H 1 <1> 0.0621 25 H25 -2.8938 1.1927 0.5381 H 1 <1> 0.0623 26 H26 -4.9557 0.3529 1.6397 H 1 <1> 0.0618 27 H27 -5.2721 -2.0860 1.9885 H 1 <1> 0.0618 28 H28 -3.5267 -3.6851 1.2359 H 1 <1> 0.0618 29 H29 -1.4648 -2.8452 0.1340 H 1 <1> 0.0623 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 1 ar 7 3 7 1 8 7 8 1 9 7 9 1 10 9 10 2 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 11 ar 18 2 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 8 22 1 24 9 23 1 25 10 24 1 26 12 25 1 27 13 26 1 28 14 27 1 29 15 28 1 30 16 29 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 21 23 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:15 2004 @MOLECULE 21 23 1 38 40 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.0148 -0.1778 -1.2769 N.pl3 1 <1> -0.2827 2 C2 2.0929 0.4841 -0.6429 C.ar 1 <1> 0.0877 3 C3 1.5429 1.3497 0.3101 C.ar 1 <1> 0.0278 4 C4 0.0768 1.1716 0.2138 C.2 1 <1> -0.0171 5 C5 -0.1557 0.2590 -0.7396 C.2 1 <1> 0.0727 6 C6 -1.4985 -0.2082 -1.1504 C.ar 1 <1> 0.0295 7 C7 -2.5612 0.6996 -1.2310 C.ar 1 <1> -0.0215 8 C8 -3.8315 0.2577 -1.6196 C.ar 1 <1> -0.0157 9 C9 -4.0391 -1.0922 -1.9276 C.ar 1 <1> 0.0790 10 C10 -2.9764 -2.0000 -1.8469 C.ar 1 <1> -0.0157 11 C11 -1.7062 -1.5580 -1.4583 C.ar 1 <1> -0.0215 12 C12 -5.3820 -1.5594 -2.3384 C.cat 1 <1> 0.2202 13 N13 -5.5004 -2.5587 -3.1927 N.pl3 1 <1> -0.2746 14 N14 -6.4941 -0.9593 -1.8356 N.pl3 1 <1> -0.2746 15 C15 2.3815 2.1447 1.1004 C.ar 1 <1> -0.0280 16 C16 3.7702 2.0741 0.9377 C.ar 1 <1> -0.0231 17 C17 4.3203 1.2085 -0.0152 C.ar 1 <1> 0.0735 18 C18 3.4816 0.4135 -0.8056 C.ar 1 <1> 0.0049 19 C19 5.7884 1.1338 -0.1872 C.cat 1 <1> 0.2168 20 N20 6.3541 -0.0041 -0.5443 N.pl3 1 <1> -0.2754 21 N21 6.5546 2.2376 0.0228 N.pl3 1 <1> -0.2754 22 H22 1.1026 -0.8790 -2.0262 H 1 <1> 0.1951 23 H23 -0.6753 1.6877 0.8088 H 1 <1> 0.0656 24 H24 -2.4004 1.7448 -0.9925 H 1 <1> 0.0793 25 H25 -4.6543 0.9607 -1.6820 H 1 <1> 0.0796 26 H26 -3.1371 -3.0452 -2.0853 H 1 <1> 0.0796 27 H27 -0.8834 -2.2610 -1.3958 H 1 <1> 0.0793 28 H28 -6.4350 -2.8838 -3.4786 H 1 <1> 0.2383 29 H29 -4.6582 -3.0133 -3.5734 H 1 <1> 0.2383 30 H30 -6.4018 -0.1795 -1.1690 H 1 <1> 0.2383 31 H31 -7.4287 -1.2846 -2.1214 H 1 <1> 0.2383 32 H32 1.9556 2.8149 1.8383 H 1 <1> 0.0753 33 H33 4.4196 2.6897 1.5496 H 1 <1> 0.0755 34 H34 3.9075 -0.2567 -1.5435 H 1 <1> 0.0780 35 H35 7.3758 -0.0560 -0.6640 H 1 <1> 0.2381 36 H36 5.7738 -0.8401 -0.7033 H 1 <1> 0.2381 37 H37 6.1132 3.1255 0.3014 H 1 <1> 0.2381 38 H38 7.5763 2.1857 -0.0968 H 1 <1> 0.2381 @BOND 1 1 2 1 2 2 3 ar 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 6 ar 13 9 12 1 14 12 13 1 15 12 14 1 16 3 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 2 ar 21 17 19 1 22 19 20 1 23 19 21 1 24 1 22 1 25 4 23 1 26 7 24 1 27 8 25 1 28 10 26 1 29 11 27 1 30 13 28 1 31 13 29 1 32 14 30 1 33 14 31 1 34 15 32 1 35 16 33 1 36 18 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 29 31 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:15 2004 @MOLECULE 29 31 1 62 64 1 0 0 SMALL GASTEIGER @ATOM 1 C1 5.5877 2.4454 1.0154 C.3 1 <1> -0.0387 2 C2 3.9719 1.9636 0.6754 C.2 1 <1> -0.0361 3 C3 3.7253 1.1020 -0.3208 C.2 1 <1> -0.0115 4 C4 2.3349 0.6874 -0.6134 C.ar 1 <1> -0.0269 5 C5 1.7760 -0.4086 0.0547 C.ar 1 <1> -0.0616 6 C6 0.4609 -0.8008 -0.2220 C.ar 1 <1> -0.0458 7 C7 -0.2954 -0.0969 -1.1668 C.ar 1 <1> 0.0329 8 C8 0.2636 0.9991 -1.8350 C.ar 1 <1> -0.0458 9 C9 1.5787 1.3913 -1.5582 C.ar 1 <1> -0.0616 10 N10 -1.6246 -0.4933 -1.4465 N.pl3 1 <1> -0.3270 11 C11 -2.2209 -1.6266 -0.7248 C.3 1 <1> 0.0606 12 C12 -3.6436 -1.8608 -1.2307 C.3 1 <1> -0.0125 13 N13 -4.3725 -2.7027 -0.2711 N.4 1 <1> 0.2362 14 C14 -5.6761 -3.0763 -0.8384 C.3 1 <1> -0.0347 15 C15 -6.4698 -3.8737 0.1925 C.3 1 <1> -0.0245 16 C16 -3.5925 -3.9175 0.0063 C.3 1 <1> -0.0347 17 C17 -3.1859 -4.5726 -1.3106 C.3 1 <1> -0.0245 18 C18 4.8431 0.5650 -1.1286 C.ar 1 <1> -0.0181 19 C19 5.4561 -0.6391 -0.7623 C.ar 1 <1> -0.0542 20 C20 6.5135 -1.1471 -1.5264 C.ar 1 <1> -0.0612 21 C21 6.9579 -0.4509 -2.6568 C.ar 1 <1> -0.0617 22 C22 6.3449 0.7533 -3.0231 C.ar 1 <1> -0.0612 23 C23 5.2875 1.2612 -2.2590 C.ar 1 <1> -0.0542 24 C24 2.8541 2.5005 1.4832 C.ar 1 <1> -0.0217 25 C25 2.4681 1.8523 2.6625 C.ar 1 <1> -0.0543 26 C26 1.4107 2.3602 3.4266 C.ar 1 <1> -0.0612 27 C27 0.7393 3.5164 3.0114 C.ar 1 <1> -0.0617 28 C28 1.1253 4.1647 1.8321 C.ar 1 <1> -0.0612 29 C29 2.1827 3.6567 1.0680 C.ar 1 <1> -0.0543 30 H30 6.2671 1.9418 0.3120 H 1 <1> 0.0278 31 H31 5.6881 3.5339 0.8932 H 1 <1> 0.0278 32 H32 5.8570 2.1568 2.0421 H 1 <1> 0.0278 33 H33 2.3616 -0.9536 0.7863 H 1 <1> 0.0572 34 H34 0.0282 -1.6495 0.2953 H 1 <1> 0.0588 35 H35 -0.3219 1.5440 -2.5667 H 1 <1> 0.0588 36 H36 2.0115 2.2400 -2.0754 H 1 <1> 0.0572 37 H37 -2.1743 0.0123 -2.1558 H 1 <1> 0.1708 38 H38 -1.6264 -2.5352 -0.9007 H 1 <1> 0.0559 39 H39 -2.2579 -1.4052 0.3520 H 1 <1> 0.0559 40 H40 -4.1674 -0.8986 -1.3298 H 1 <1> 0.0834 41 H41 -3.6139 -2.3736 -2.2034 H 1 <1> 0.0834 42 H42 -4.5064 -2.2001 0.5923 H 1 <1> 0.2034 43 H43 -6.2423 -2.1704 -1.1005 H 1 <1> 0.0812 44 H44 -5.5289 -3.6986 -1.7334 H 1 <1> 0.0812 45 H45 -7.4431 -4.1491 -0.2397 H 1 <1> 0.0281 46 H46 -5.9239 -4.7908 0.4587 H 1 <1> 0.0281 47 H47 -6.6372 -3.2625 1.0916 H 1 <1> 0.0281 48 H48 -2.6844 -3.6572 0.5697 H 1 <1> 0.0812 49 H49 -4.2016 -4.6281 0.5842 H 1 <1> 0.0812 50 H50 -2.6031 -5.4801 -1.0942 H 1 <1> 0.0281 51 H51 -4.0826 -4.8510 -1.8836 H 1 <1> 0.0281 52 H52 -2.5653 -3.8801 -1.8982 H 1 <1> 0.0281 53 H53 5.1120 -1.1781 0.1130 H 1 <1> 0.0623 54 H54 6.9881 -2.0795 -1.2428 H 1 <1> 0.0618 55 H55 7.7766 -0.8442 -3.2484 H 1 <1> 0.0617 56 H56 6.6890 1.2924 -3.8983 H 1 <1> 0.0618 57 H57 4.8128 2.1936 -2.5426 H 1 <1> 0.0623 58 H58 2.9880 0.9571 2.9840 H 1 <1> 0.0624 59 H59 1.1118 1.8582 4.3397 H 1 <1> 0.0618 60 H60 -0.0795 3.9097 3.6030 H 1 <1> 0.0618 61 H61 0.6055 5.0600 1.5106 H 1 <1> 0.0618 62 H62 2.4816 4.1586 0.1549 H 1 <1> 0.0624 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 4 ar 10 7 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 13 16 1 17 16 17 1 18 3 18 1 19 18 19 ar 20 19 20 ar 21 20 21 ar 22 21 22 ar 23 22 23 ar 24 23 18 ar 25 2 24 1 26 24 25 ar 27 25 26 ar 28 26 27 ar 29 27 28 ar 30 28 29 ar 31 29 24 ar 32 1 30 1 33 1 31 1 34 1 32 1 35 5 33 1 36 6 34 1 37 8 35 1 38 9 36 1 39 10 37 1 40 11 38 1 41 11 39 1 42 12 40 1 43 12 41 1 44 13 42 1 45 14 43 1 46 14 44 1 47 15 45 1 48 15 46 1 49 15 47 1 50 16 48 1 51 16 49 1 52 17 50 1 53 17 51 1 54 17 52 1 55 19 53 1 56 20 54 1 57 21 55 1 58 22 56 1 59 23 57 1 60 25 58 1 61 26 59 1 62 27 60 1 63 28 61 1 64 29 62 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 37 40 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:15 2004 @MOLECULE 37 40 1 58 61 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -2.0235 -2.4290 0.3607 F 1 <1> -0.2324 2 C2 -1.6991 -1.2103 -0.1211 C.ar 1 <1> 0.1195 3 C3 -2.6997 -0.2572 -0.3455 C.ar 1 <1> 0.0660 4 C4 -2.3633 1.0066 -0.8452 C.ar 1 <1> -0.0476 5 C5 -1.0262 1.3172 -1.1204 C.ar 1 <1> -0.0394 6 C6 -0.0256 0.3641 -0.8960 C.ar 1 <1> 0.0417 7 C7 -0.3620 -0.8997 -0.3963 C.ar 1 <1> -0.0075 8 N8 1.3258 0.6782 -1.1741 N.pl3 1 <1> -0.3258 9 C9 1.6670 1.9591 -1.8096 C.3 1 <1> 0.0467 10 C10 3.1674 2.1271 -1.8295 C.2 1 <1> -0.0247 11 C11 3.9064 1.6881 -2.9346 C.2 1 <1> -0.0440 12 C12 5.2976 1.8439 -2.9531 C.ar 1 <1> 0.0076 13 C13 5.9498 2.4388 -1.8666 C.ar 1 <1> -0.0073 14 C14 7.3410 2.5947 -1.8851 C.ar 1 <1> -0.0434 15 C15 8.0799 2.1556 -2.9902 C.ar 1 <1> -0.0335 16 C16 7.4277 1.5606 -4.0767 C.ar 1 <1> 0.0548 17 C17 6.0365 1.4048 -4.0582 C.ar 1 <1> 0.0783 18 C18 5.4146 0.7678 -5.2406 C.2 1 <1> 0.2470 19 N19 6.1971 0.3821 -6.2445 N.am 1 <1> -0.2465 20 C20 7.5454 0.5570 -6.2123 C.2 1 <1> 0.0944 21 N21 8.1577 1.1183 -5.1864 N.2 1 <1> -0.2810 22 C22 8.3696 0.0936 -7.3896 C.3 1 <1> -0.0078 23 O23 4.1975 0.5984 -5.2937 O.2 1 <1> -0.3260 24 C24 5.2109 2.8779 -0.7615 C.2 1 <1> -0.0496 25 C25 3.8197 2.7221 -0.7430 C.2 1 <1> -0.0549 26 C26 -4.1132 -0.5857 -0.0546 C.2 1 <1> 0.2235 27 O27 -4.3862 -1.4107 0.8159 O.2 1 <1> -0.3354 28 N28 -5.0881 0.0112 -0.7344 N.am 1 <1> -0.2901 29 C29 -6.4824 -0.1191 -0.2873 C.3 1 <1> 0.0736 30 C30 -7.3830 0.7439 -1.1698 C.3 1 <1> -0.0227 31 C31 -8.8079 0.7224 -0.6184 C.3 1 <1> -0.0145 32 C32 -9.6750 1.6569 -1.4278 C.2 1 <1> 0.0435 33 O33 -9.2005 2.2630 -2.3743 O.co2 1 <1> -0.5464 34 O34 -10.9462 1.8181 -1.1111 O.co2 1 <1> -0.5464 35 C35 -6.9111 -1.5633 -0.3904 C.2 1 <1> 0.0680 36 O36 -6.8223 -2.1514 -1.4556 O.co2 1 <1> -0.5441 37 O37 -7.3820 -2.1894 0.6720 O.co2 1 <1> -0.5441 38 H38 -3.1381 1.7446 -1.0190 H 1 <1> 0.0608 39 H39 -0.7657 2.2957 -1.5073 H 1 <1> 0.0620 40 H40 0.4128 -1.6377 -0.2225 H 1 <1> 0.0646 41 H41 2.0705 0.0093 -0.9312 H 1 <1> 0.1718 42 H42 1.2934 1.9735 -2.8441 H 1 <1> 0.0557 43 H43 1.2235 2.7884 -1.2391 H 1 <1> 0.0557 44 H44 3.3991 1.2254 -3.7799 H 1 <1> 0.0641 45 H45 7.8460 3.0554 -1.0438 H 1 <1> 0.0674 46 H46 9.1571 2.2763 -3.0046 H 1 <1> 0.0682 47 H47 5.7822 -0.0488 -7.0459 H 1 <1> 0.2030 48 H48 9.4295 0.3126 -7.1931 H 1 <1> 0.0309 49 H49 8.2479 -0.9907 -7.5292 H 1 <1> 0.0309 50 H50 8.0565 0.6263 -8.2996 H 1 <1> 0.0309 51 H51 5.7183 3.3406 0.0837 H 1 <1> 0.0637 52 H52 3.2449 3.0637 0.1166 H 1 <1> 0.0623 53 H53 -4.8726 0.5487 -1.5497 H 1 <1> 0.1789 54 H54 -6.5697 0.2010 0.7614 H 1 <1> 0.0595 55 H55 -7.0182 1.7816 -1.1732 H 1 <1> 0.0291 56 H56 -7.3921 0.3462 -2.1953 H 1 <1> 0.0291 57 H57 -9.2196 -0.2952 -0.6882 H 1 <1> 0.0309 58 H58 -8.8073 1.0557 0.4299 H 1 <1> 0.0309 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 11 12 1 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 12 ar 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 2 23 21 16 1 24 20 22 1 25 18 23 2 26 13 24 1 27 24 25 2 28 25 10 1 29 3 26 1 30 26 27 2 31 26 28 1 32 28 29 1 33 29 30 1 34 30 31 1 35 31 32 1 36 32 33 1 37 32 34 1 38 29 35 1 39 35 36 1 40 35 37 1 41 4 38 1 42 5 39 1 43 7 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 11 44 1 48 14 45 1 49 15 46 1 50 19 47 1 51 22 48 1 52 22 49 1 53 22 50 1 54 24 51 1 55 25 52 1 56 28 53 1 57 29 54 1 58 30 55 1 59 30 56 1 60 31 57 1 61 31 58 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 25 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:15 2004 @MOLECULE 22 25 1 43 46 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.7338 -0.9689 -2.3535 N.pl3 1 <1> -0.2903 2 C2 2.1757 0.3654 -2.5170 C.ar 1 <1> 0.0744 3 C3 1.2494 1.4083 -2.3974 C.ar 1 <1> 0.0580 4 C4 1.6655 2.7356 -2.5555 C.ar 1 <1> -0.0410 5 C5 3.0079 3.0201 -2.8330 C.ar 1 <1> -0.0594 6 C6 3.9342 1.9772 -2.9526 C.ar 1 <1> -0.0584 7 C7 3.5181 0.6498 -2.7945 C.ar 1 <1> -0.0316 8 N8 -0.0948 1.1323 -2.1200 N.2 1 <1> -0.2867 9 C9 -0.5255 0.2655 -1.2225 C.2 1 <1> 0.1059 10 C10 0.3487 -0.5821 -0.3812 C.ar 1 <1> 0.0293 11 C11 1.4655 -1.1770 -0.9798 C.ar 1 <1> 0.0584 12 C12 2.3189 -1.9864 -0.2204 C.ar 1 <1> -0.0410 13 C13 2.0552 -2.2007 1.1378 C.ar 1 <1> -0.0671 14 C14 0.9383 -1.6057 1.7365 C.ar 1 <1> -0.0687 15 C15 0.0850 -0.7963 0.9770 C.ar 1 <1> -0.0573 16 N16 -1.8700 0.1423 -1.0591 N.pl3 1 <1> -0.2972 17 C17 -2.4626 -0.4210 -2.2807 C.3 1 <1> 0.0649 18 C18 -3.9957 -0.4916 -2.1647 C.3 1 <1> -0.0124 19 N19 -4.5759 0.8194 -1.8397 N.4 1 <1> 0.2358 20 C20 -3.9801 1.3811 -0.6189 C.3 1 <1> -0.0124 21 C21 -2.4459 1.4542 -0.7302 C.3 1 <1> 0.0649 22 C22 -6.0277 0.6791 -1.6567 C.3 1 <1> -0.0430 23 H23 1.6262 -1.6667 -3.1034 H 1 <1> 0.1932 24 H24 0.9482 3.5431 -2.4630 H 1 <1> 0.0638 25 H25 3.3301 4.0479 -2.9553 H 1 <1> 0.0623 26 H26 4.9736 2.1974 -3.1676 H 1 <1> 0.0623 27 H27 4.2353 -0.1577 -2.8870 H 1 <1> 0.0648 28 H28 3.1837 -2.4471 -0.6840 H 1 <1> 0.0601 29 H29 2.7159 -2.8274 1.7259 H 1 <1> 0.0577 30 H30 0.7342 -1.7717 2.7881 H 1 <1> 0.0576 31 H31 -0.7798 -0.3355 1.4405 H 1 <1> 0.0583 32 H32 -2.2061 0.2159 -3.1401 H 1 <1> 0.0562 33 H33 -2.0769 -1.4388 -2.4398 H 1 <1> 0.0562 34 H34 -4.4174 -0.8286 -3.1231 H 1 <1> 0.0834 35 H35 -4.2675 -1.1978 -1.3663 H 1 <1> 0.0834 36 H36 -4.4123 1.4518 -2.6073 H 1 <1> 0.2032 37 H37 -4.3663 2.3985 -0.4588 H 1 <1> 0.0834 38 H38 -4.2367 0.7431 0.2396 H 1 <1> 0.0834 39 H39 -2.1714 2.1632 -1.5251 H 1 <1> 0.0562 40 H40 -2.0261 1.7869 0.2305 H 1 <1> 0.0562 41 H41 -6.4653 0.2585 -2.5741 H 1 <1> 0.0778 42 H42 -6.2360 0.0002 -0.8167 H 1 <1> 0.0778 43 H43 -6.4784 1.6638 -1.4638 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 3 8 1 9 8 9 2 10 9 10 1 11 10 11 ar 12 11 1 1 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 10 ar 18 9 16 1 19 16 17 1 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 16 1 25 19 22 1 26 1 23 1 27 4 24 1 28 5 25 1 29 6 26 1 30 7 27 1 31 12 28 1 32 13 29 1 33 14 30 1 34 15 31 1 35 17 32 1 36 17 33 1 37 18 34 1 38 18 35 1 39 19 36 1 40 20 37 1 41 20 38 1 42 21 39 1 43 21 40 1 44 22 41 1 45 22 42 1 46 22 43 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 18 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:15 2004 @MOLECULE 18 19 1 44 45 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -1.7254 2.5642 1.2200 N.4 1 <1> 0.2373 2 C2 -2.8441 1.6851 0.8504 C.3 1 <1> -0.0316 3 C3 -4.0483 2.2578 1.6208 C.3 1 <1> -0.0077 4 C4 -3.7290 3.7521 1.8126 C.3 1 <1> -0.0077 5 C5 -2.3019 3.9159 1.2575 C.3 1 <1> -0.0316 6 C6 -0.6396 2.4805 0.2326 C.3 1 <1> -0.0008 7 C7 0.0441 1.1183 0.3416 C.3 1 <1> 0.1232 8 O8 -0.7165 0.1443 -0.3780 O.3 1 <1> -0.3664 9 C9 -0.2929 -1.1896 -0.0845 C.3 1 <1> 0.0510 10 C10 -1.1544 -2.1810 -0.8656 C.3 1 <1> -0.0232 11 C11 -0.7358 -3.6057 -0.5139 C.3 1 <1> -0.0606 12 C12 -0.9655 -1.9500 -2.3621 C.3 1 <1> -0.0606 13 C13 1.4336 1.2043 -0.2432 C.ar 1 <1> -0.0138 14 C14 1.6136 1.1524 -1.6307 C.ar 1 <1> -0.0559 15 C15 2.9019 1.2321 -2.1729 C.ar 1 <1> -0.0614 16 C16 4.0101 1.3638 -1.3277 C.ar 1 <1> -0.0617 17 C17 3.8302 1.4157 0.0598 C.ar 1 <1> -0.0614 18 C18 2.5419 1.3360 0.6020 C.ar 1 <1> -0.0559 19 H19 -1.3545 2.3094 2.1219 H 1 <1> 0.2034 20 H20 -3.0347 1.7212 -0.2323 H 1 <1> 0.0814 21 H21 -2.6524 0.6481 1.1630 H 1 <1> 0.0814 22 H22 -4.9755 2.1435 1.0402 H 1 <1> 0.0319 23 H23 -4.1561 1.7682 2.5999 H 1 <1> 0.0319 24 H24 -4.4302 4.3816 1.2451 H 1 <1> 0.0319 25 H25 -3.7547 4.0278 2.8771 H 1 <1> 0.0319 26 H26 -2.3261 4.3381 0.2421 H 1 <1> 0.0814 27 H27 -1.7001 4.5587 1.9167 H 1 <1> 0.0814 28 H28 -1.0487 2.5933 -0.7822 H 1 <1> 0.0843 29 H29 0.1031 3.2682 0.4272 H 1 <1> 0.0843 30 H30 0.1235 0.8238 1.3984 H 1 <1> 0.0700 31 H31 0.7583 -1.3209 -0.3807 H 1 <1> 0.0563 32 H32 -0.4071 -1.3891 0.9912 H 1 <1> 0.0563 33 H33 -2.2152 -2.0311 -0.6164 H 1 <1> 0.0318 34 H34 -1.3603 -4.3125 -1.0799 H 1 <1> 0.0233 35 H35 0.3188 -3.7642 -0.7835 H 1 <1> 0.0233 36 H36 -0.8787 -3.7838 0.5621 H 1 <1> 0.0233 37 H37 -1.2693 -0.9215 -2.6069 H 1 <1> 0.0233 38 H38 0.0923 -2.0848 -2.6319 H 1 <1> 0.0233 39 H39 -1.5904 -2.6533 -2.9320 H 1 <1> 0.0233 40 H40 0.7555 1.0505 -2.2851 H 1 <1> 0.0621 41 H41 3.0413 1.1918 -3.2472 H 1 <1> 0.0618 42 H42 5.0076 1.4256 -1.7475 H 1 <1> 0.0618 43 H43 4.6884 1.5176 0.7142 H 1 <1> 0.0618 44 H44 2.4025 1.3763 1.6763 H 1 <1> 0.0621 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 1 1 6 1 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 10 12 1 13 7 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 13 ar 20 1 19 1 21 2 20 1 22 2 21 1 23 3 22 1 24 3 23 1 25 4 24 1 26 4 25 1 27 5 26 1 28 5 27 1 29 6 28 1 30 6 29 1 31 7 30 1 32 9 31 1 33 9 32 1 34 10 33 1 35 11 34 1 36 11 35 1 37 11 36 1 38 12 37 1 39 12 38 1 40 12 39 1 41 14 40 1 42 15 41 1 43 16 42 1 44 17 43 1 45 18 44 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 8 8 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:15 2004 @MOLECULE 8 8 1 11 11 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.9266 0.1722 -0.1658 N.pl3 1 <1> 0.1065 2 O2 2.3574 0.9989 -0.9481 O.2 1 <1> -0.1698 3 O3 2.6969 -0.5122 0.4818 O.2 1 <1> -0.1698 4 C4 0.4758 0.0001 -0.0031 C.2 1 <1> 0.2526 5 N5 -0.4896 0.6935 -0.6641 N.pl3 1 <1> -0.2610 6 C6 -1.6994 0.2430 -0.2361 C.2 1 <1> 0.0784 7 N7 -1.5073 -0.7027 0.6645 N.2 1 <1> -0.2831 8 C8 -0.1259 -0.8673 0.8222 C.2 1 <1> 0.0644 9 H9 -0.3321 1.4307 -1.3659 H 1 <1> 0.1925 10 H10 -2.6678 0.6034 -0.5800 H 1 <1> 0.1001 11 H11 0.3681 -1.5701 1.4916 H 1 <1> 0.0893 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 7 8 1 8 8 4 2 9 5 9 1 10 6 10 1 11 8 11 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 12 13 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:15 2004 @MOLECULE 12 13 1 18 19 1 0 0 SMALL GASTEIGER @ATOM 1 S1 0.5124 -1.1227 -2.4756 S.3 1 <1> -0.0611 2 S2 2.5363 -1.3586 -2.5752 S.3 1 <1> -0.0428 3 C3 2.8984 -0.6982 -0.9734 C.2 1 <1> 0.0825 4 C4 1.6576 -0.2807 -0.2832 C.2 1 <1> -0.0042 5 C5 0.4530 -0.4139 -0.8548 C.2 1 <1> 0.0336 6 C6 -0.8072 -0.0072 -0.1938 C.ar 1 <1> -0.0062 7 C7 -0.8796 1.2163 0.4828 C.ar 1 <1> -0.0519 8 C8 -2.0717 1.6010 1.1080 C.ar 1 <1> -0.0604 9 C9 -3.1914 0.7623 1.0567 C.ar 1 <1> -0.0611 10 C10 -3.1190 -0.4613 0.3801 C.ar 1 <1> -0.0604 11 C11 -1.9270 -0.8460 -0.2451 C.ar 1 <1> -0.0519 12 S12 4.4696 -0.5612 -0.3127 S.2 1 <1> -0.1034 13 H13 1.7254 0.1463 0.7163 H 1 <1> 0.0755 14 H14 -0.0126 1.8658 0.5226 H 1 <1> 0.0628 15 H15 -2.1277 2.5484 1.6318 H 1 <1> 0.0621 16 H16 -4.1144 1.0602 1.5408 H 1 <1> 0.0621 17 H17 -3.9860 -1.1108 0.3404 H 1 <1> 0.0621 18 H18 -1.8710 -1.7934 -0.7690 H 1 <1> 0.0628 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 6 ar 13 3 12 2 14 4 13 1 15 7 14 1 16 8 15 1 17 9 16 1 18 10 17 1 19 11 18 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 28 30 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:15 2004 @MOLECULE 28 30 1 63 65 1 0 0 SMALL GASTEIGER @ATOM 1 C1 6.7424 3.3582 1.9179 C.3 1 <1> -0.0397 2 C2 5.1782 2.6834 2.2725 C.ar 1 <1> -0.0504 3 C3 4.0205 3.3152 1.8029 C.ar 1 <1> -0.0585 4 C4 2.7620 2.7723 2.0882 C.ar 1 <1> -0.0565 5 C5 2.6612 1.5975 2.8431 C.ar 1 <1> -0.0264 6 C6 3.8189 0.9657 3.3126 C.ar 1 <1> -0.0565 7 C7 5.0774 1.5086 3.0273 C.ar 1 <1> -0.0585 8 C8 1.3038 1.0120 3.1508 C.3 1 <1> 0.0489 9 N9 0.8024 0.2912 1.9718 N.pl3 1 <1> -0.3085 10 C10 0.3700 1.0388 0.7822 C.3 1 <1> 0.0687 11 C11 -0.7522 2.0022 1.1662 C.3 1 <1> 0.0227 12 N12 -1.4199 2.4866 -0.0506 N.4 1 <1> 0.2436 13 C13 -0.5345 3.4255 -0.7545 C.3 1 <1> -0.0074 14 C14 -1.2453 4.0780 -1.9538 C.3 1 <1> 0.0878 15 O15 -2.4645 4.7049 -1.5469 O.3 1 <1> -0.3693 16 C16 -3.3540 3.7801 -0.9158 C.3 1 <1> 0.0878 17 C17 -2.6975 3.1181 0.3099 C.3 1 <1> -0.0074 18 C18 -1.7665 1.2766 2.0492 C.3 1 <1> 0.0921 19 O19 -2.4450 2.2265 2.8752 O.3 1 <1> -0.3742 20 C20 -3.3869 1.5997 3.7497 C.3 1 <1> 0.0477 21 C21 -4.0878 2.6651 4.5913 C.3 1 <1> -0.0323 22 C22 -5.0792 1.9946 5.5380 C.3 1 <1> -0.0632 23 C23 0.7360 -1.1222 1.9820 C.ar 1 <1> 0.0353 24 C24 1.7051 -1.8636 2.6683 C.ar 1 <1> -0.0465 25 C25 1.6394 -3.2620 2.6784 C.ar 1 <1> -0.0695 26 C26 0.6046 -3.9190 2.0021 C.ar 1 <1> -0.0715 27 C27 -0.3646 -3.1776 1.3157 C.ar 1 <1> -0.0695 28 C28 -0.2989 -1.7792 1.3057 C.ar 1 <1> -0.0465 29 H29 6.6110 4.2720 1.3198 H 1 <1> 0.0278 30 H30 7.2614 3.6140 2.8534 H 1 <1> 0.0278 31 H31 7.3406 2.6365 1.3424 H 1 <1> 0.0278 32 H32 4.0986 4.2248 1.2184 H 1 <1> 0.0620 33 H33 1.8656 3.2615 1.7246 H 1 <1> 0.0621 34 H34 3.7409 0.0561 3.8971 H 1 <1> 0.0621 35 H35 5.9738 1.0193 3.3908 H 1 <1> 0.0620 36 H36 1.3834 0.3073 3.9916 H 1 <1> 0.0558 37 H37 0.5983 1.8176 3.4022 H 1 <1> 0.0558 38 H38 1.2136 1.6178 0.3784 H 1 <1> 0.0565 39 H39 -0.0053 0.3411 0.0192 H 1 <1> 0.0565 40 H40 -0.3386 2.8521 1.7288 H 1 <1> 0.0893 41 H41 -1.6200 1.7064 -0.6565 H 1 <1> 0.2039 42 H42 -0.2223 4.2207 -0.0616 H 1 <1> 0.0837 43 H43 0.3480 2.8845 -1.1266 H 1 <1> 0.0837 44 H44 -0.5901 4.8428 -2.3962 H 1 <1> 0.0613 45 H45 -1.4817 3.3079 -2.7028 H 1 <1> 0.0613 46 H46 -4.2564 4.3126 -0.5813 H 1 <1> 0.0613 47 H47 -3.6278 2.9912 -1.6317 H 1 <1> 0.0613 48 H48 -2.5045 3.8812 1.0782 H 1 <1> 0.0837 49 H49 -3.3682 2.3438 0.7105 H 1 <1> 0.0837 50 H50 -2.5060 0.7594 1.4203 H 1 <1> 0.0617 51 H51 -1.2486 0.5507 2.6932 H 1 <1> 0.0617 52 H52 -4.1414 1.0590 3.1595 H 1 <1> 0.0560 53 H53 -2.8654 0.9018 4.4212 H 1 <1> 0.0560 54 H54 -3.3460 3.2182 5.1860 H 1 <1> 0.0285 55 H55 -4.6349 3.3582 3.9354 H 1 <1> 0.0285 56 H56 -5.5790 2.7680 6.1397 H 1 <1> 0.0230 57 H57 -5.8369 1.4452 4.9601 H 1 <1> 0.0230 58 H58 -4.5480 1.3052 6.2107 H 1 <1> 0.0230 59 H59 2.5064 -1.3549 3.1919 H 1 <1> 0.0586 60 H60 2.3898 -3.8360 3.2099 H 1 <1> 0.0565 61 H61 0.5537 -5.0018 2.0099 H 1 <1> 0.0564 62 H62 -1.1659 -3.6863 0.7920 H 1 <1> 0.0565 63 H63 -1.0493 -1.2051 0.7743 H 1 <1> 0.0586 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 12 1 19 11 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 9 23 1 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 26 27 ar 29 27 28 ar 30 28 23 ar 31 1 29 1 32 1 30 1 33 1 31 1 34 3 32 1 35 4 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 8 37 1 40 10 38 1 41 10 39 1 42 11 40 1 43 12 41 1 44 13 42 1 45 13 43 1 46 14 44 1 47 14 45 1 48 16 46 1 49 16 47 1 50 17 48 1 51 17 49 1 52 18 50 1 53 18 51 1 54 20 52 1 55 20 53 1 56 21 54 1 57 21 55 1 58 22 56 1 59 22 57 1 60 22 58 1 61 24 59 1 62 25 60 1 63 26 61 1 64 27 62 1 65 28 63 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 28 29 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:15 2004 @MOLECULE 28 29 1 59 60 1 0 0 SMALL GASTEIGER @ATOM 1 N1 2.9688 0.2413 1.0213 N.4 1 <1> 0.2311 2 C2 2.2291 0.0586 -0.2359 C.3 1 <1> -0.0254 3 C3 0.8762 0.7619 -0.1377 C.3 1 <1> -0.0100 4 C4 -0.0833 0.1665 -1.1670 C.3 1 <1> -0.0474 5 C5 -1.5166 0.5638 -0.8169 C.3 1 <1> -0.0426 6 C6 -2.4798 -0.0662 -1.8220 C.3 1 <1> 0.0302 7 C7 -3.8927 0.3566 -1.4982 C.2 1 <1> 0.2105 8 O8 -4.1052 1.1272 -0.5633 O.2 1 <1> -0.3311 9 N9 -4.9076 -0.1043 -2.2238 N.am 1 <1> -0.2599 10 C10 -6.2297 0.3075 -1.9330 C.ar 1 <1> 0.0537 11 C11 -6.7773 1.4172 -2.5878 C.ar 1 <1> -0.0408 12 C12 -8.0854 1.8247 -2.3000 C.ar 1 <1> -0.0642 13 C13 -8.8460 1.1224 -1.3576 C.ar 1 <1> -0.0580 14 C14 -8.2985 0.0127 -0.7028 C.ar 1 <1> -0.0642 15 C15 -6.9903 -0.3948 -0.9905 C.ar 1 <1> -0.0408 16 C16 -10.2569 1.5618 -1.0472 C.3 1 <1> -0.0423 17 C17 3.0305 0.6561 -1.3889 C.3 1 <1> -0.0216 18 C18 4.1325 -0.6567 1.0401 C.3 1 <1> -0.0017 19 C19 4.6813 -0.7494 2.4631 C.3 1 <1> 0.1240 20 O20 3.8142 -1.5641 3.2563 O.3 1 <1> -0.3809 21 C21 6.0602 -1.3641 2.4317 C.ar 1 <1> 0.0018 22 C22 7.1910 -0.5429 2.3499 C.ar 1 <1> -0.0135 23 C23 8.4694 -1.1129 2.3208 C.ar 1 <1> 0.0989 24 C24 8.6169 -2.5041 2.3735 C.ar 1 <1> 0.0986 25 C25 7.4861 -3.3253 2.4552 C.ar 1 <1> -0.0190 26 C26 6.2077 -2.7554 2.4844 C.ar 1 <1> -0.0400 27 O27 9.8679 -3.0618 2.3450 O.3 1 <1> -0.3700 28 O28 9.5761 -0.3092 2.2408 O.3 1 <1> -0.3700 29 H29 3.2906 1.1938 1.0932 H 1 <1> 0.2017 30 H30 2.3731 0.0198 1.8037 H 1 <1> 0.2017 31 H31 2.0793 -1.0140 -0.4286 H 1 <1> 0.0848 32 H32 0.4535 0.6187 0.8676 H 1 <1> 0.0320 33 H33 0.9981 1.8355 -0.3439 H 1 <1> 0.0320 34 H34 0.1583 0.5516 -2.1686 H 1 <1> 0.0267 35 H35 -0.0058 -0.9307 -1.1583 H 1 <1> 0.0267 36 H36 -1.7680 0.2030 0.1913 H 1 <1> 0.0272 37 H37 -1.6217 1.6579 -0.8608 H 1 <1> 0.0272 38 H38 -2.2313 0.2716 -2.8389 H 1 <1> 0.0383 39 H39 -2.4143 -1.1627 -1.7645 H 1 <1> 0.0383 40 H40 -4.7363 -0.7419 -2.9749 H 1 <1> 0.2006 41 H41 -6.1884 1.9609 -3.3177 H 1 <1> 0.0600 42 H42 -8.5093 2.6840 -2.8069 H 1 <1> 0.0579 43 H43 -8.8874 -0.5310 0.0270 H 1 <1> 0.0579 44 H44 -6.5664 -1.2540 -0.4835 H 1 <1> 0.0600 45 H45 -10.5002 2.4432 -1.6587 H 1 <1> 0.0272 46 H46 -10.9630 0.7533 -1.2874 H 1 <1> 0.0272 47 H47 -10.3410 1.8295 0.0164 H 1 <1> 0.0272 48 H48 2.4704 0.5153 -2.3251 H 1 <1> 0.0284 49 H49 3.1833 1.7324 -1.2214 H 1 <1> 0.0284 50 H50 4.0024 0.1480 -1.4731 H 1 <1> 0.0284 51 H51 3.8335 -1.6617 0.7077 H 1 <1> 0.0844 52 H52 4.9190 -0.2619 0.3802 H 1 <1> 0.0844 53 H53 4.7532 0.2567 2.9018 H 1 <1> 0.0708 54 H54 4.1614 -1.6172 4.1390 H 1 <1> 0.2106 55 H55 7.0768 0.5343 2.3091 H 1 <1> 0.0720 56 H56 7.6003 -4.4025 2.4959 H 1 <1> 0.0716 57 H57 5.3321 -3.3913 2.5478 H 1 <1> 0.0697 58 H58 10.5146 -2.3681 2.2888 H 1 <1> 0.1956 59 H59 9.2977 0.5987 2.2140 H 1 <1> 0.1956 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 9 10 1 10 10 11 ar 11 11 12 ar 12 12 13 ar 13 13 14 ar 14 14 15 ar 15 15 10 ar 16 13 16 1 17 2 17 1 18 1 18 1 19 18 19 1 20 19 20 1 21 19 21 1 22 21 22 ar 23 22 23 ar 24 23 24 ar 25 24 25 ar 26 25 26 ar 27 26 21 ar 28 24 27 1 29 23 28 1 30 1 29 1 31 1 30 1 32 2 31 1 33 3 32 1 34 3 33 1 35 4 34 1 36 4 35 1 37 5 36 1 38 5 37 1 39 6 38 1 40 6 39 1 41 9 40 1 42 11 41 1 43 12 42 1 44 14 43 1 45 15 44 1 46 16 45 1 47 16 46 1 48 16 47 1 49 17 48 1 50 17 49 1 51 17 50 1 52 18 51 1 53 18 52 1 54 19 53 1 55 20 54 1 56 22 55 1 57 25 56 1 58 26 57 1 59 27 58 1 60 28 59 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 29 32 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:15 2004 @MOLECULE 29 32 1 57 60 1 0 0 SMALL GASTEIGER @ATOM 1 S1 7.3758 4.7118 0.6092 S.3 1 <1> -0.0207 2 N2 5.7664 4.8583 0.3962 N.2 1 <1> -0.2378 3 C3 5.2815 3.7065 -0.0287 C.2 1 <1> 0.1260 4 C4 6.2754 2.6229 -0.1966 C.ar 1 <1> 0.0323 5 C5 7.5775 3.0195 0.1311 C.ar 1 <1> 0.0383 6 C6 8.6346 2.1078 0.0251 C.ar 1 <1> -0.0417 7 C7 8.3897 0.7994 -0.4086 C.ar 1 <1> -0.0557 8 C8 7.0876 0.4027 -0.7363 C.ar 1 <1> -0.0561 9 C9 6.0305 1.3144 -0.6303 C.ar 1 <1> -0.0455 10 N10 3.9596 3.5278 -0.2938 N.pl3 1 <1> -0.2934 11 C11 3.7858 3.1914 -1.7142 C.3 1 <1> 0.0655 12 C12 2.3107 2.8963 -2.0440 C.3 1 <1> -0.0120 13 N13 1.7698 1.8461 -1.1692 N.4 1 <1> 0.2380 14 C14 1.9474 2.1868 0.2498 C.3 1 <1> -0.0120 15 C15 3.4214 2.4783 0.5835 C.3 1 <1> 0.0655 16 C16 0.3391 1.6616 -1.4518 C.3 1 <1> -0.0317 17 C17 -0.2256 0.5776 -0.5349 C.3 1 <1> -0.0107 18 C18 -1.6955 0.3370 -0.8759 C.3 1 <1> -0.0285 19 C19 -2.2736 -0.7113 0.0737 C.3 1 <1> 0.0261 20 N20 -3.6741 -0.9777 -0.2847 N.am 1 <1> -0.2973 21 C21 -4.3939 -1.8329 0.4361 C.2 1 <1> 0.2205 22 O22 -3.8984 -2.3746 1.4231 O.2 1 <1> -0.3362 23 C23 -5.7910 -2.1329 0.0507 C.ar 1 <1> 0.0533 24 C24 -6.3540 -3.3743 0.3697 C.ar 1 <1> 0.0443 25 C25 -7.6756 -3.6581 0.0051 C.ar 1 <1> -0.0448 26 C26 -8.4341 -2.7003 -0.6785 C.ar 1 <1> -0.0683 27 C27 -7.8711 -1.4589 -0.9975 C.ar 1 <1> -0.0694 28 C28 -6.5495 -1.1752 -0.6329 C.ar 1 <1> -0.0552 29 N29 -5.5944 -4.3334 1.0544 N.pl3 1 <1> -0.3451 30 H30 9.6427 2.4149 0.2788 H 1 <1> 0.0656 31 H31 9.2082 0.0935 -0.4907 H 1 <1> 0.0645 32 H32 6.8980 -0.6104 -1.0721 H 1 <1> 0.0645 33 H33 5.0224 1.0072 -0.8840 H 1 <1> 0.0652 34 H34 4.1173 4.0384 -2.3327 H 1 <1> 0.0563 35 H35 4.3807 2.2974 -1.9526 H 1 <1> 0.0563 36 H36 1.7147 3.8096 -1.9008 H 1 <1> 0.0834 37 H37 2.2307 2.5559 -3.0869 H 1 <1> 0.0834 38 H38 2.2460 0.9789 -1.3622 H 1 <1> 0.2035 39 H39 1.3555 3.0836 0.4849 H 1 <1> 0.0834 40 H40 1.6124 1.3429 0.8707 H 1 <1> 0.0834 41 H41 3.5008 2.8196 1.6262 H 1 <1> 0.0563 42 H42 4.0171 1.5646 0.4416 H 1 <1> 0.0563 43 H43 -0.2018 2.6014 -1.2671 H 1 <1> 0.0814 44 H44 0.2027 1.3497 -2.4978 H 1 <1> 0.0814 45 H45 0.3313 -0.3600 -0.6788 H 1 <1> 0.0317 46 H46 -0.1517 0.9005 0.5140 H 1 <1> 0.0317 47 H47 -2.2629 1.2724 -0.7616 H 1 <1> 0.0286 48 H48 -1.7834 -0.0312 -1.9087 H 1 <1> 0.0286 49 H49 -1.7007 -1.6466 -0.0097 H 1 <1> 0.0513 50 H50 -2.2354 -0.3391 1.1081 H 1 <1> 0.0513 51 H51 -4.0857 -0.5159 -1.0705 H 1 <1> 0.1783 52 H52 -8.1115 -4.6194 0.2521 H 1 <1> 0.0593 53 H53 -9.4574 -2.9199 -0.9608 H 1 <1> 0.0571 54 H54 -8.4584 -0.7173 -1.5268 H 1 <1> 0.0571 55 H55 -6.1135 -0.2140 -0.8799 H 1 <1> 0.0580 56 H56 -4.6221 -4.1247 1.3227 H 1 <1> 0.1671 57 H57 -6.0087 -5.2467 1.2892 H 1 <1> 0.1671 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 ar 5 5 1 1 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 4 ar 11 3 10 1 12 10 11 1 13 11 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 10 1 18 13 16 1 19 16 17 1 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 2 25 21 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 23 ar 32 24 29 1 33 6 30 1 34 7 31 1 35 8 32 1 36 9 33 1 37 11 34 1 38 11 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 14 39 1 43 14 40 1 44 15 41 1 45 15 42 1 46 16 43 1 47 16 44 1 48 17 45 1 49 17 46 1 50 18 47 1 51 18 48 1 52 19 49 1 53 19 50 1 54 20 51 1 55 25 52 1 56 26 53 1 57 27 54 1 58 28 55 1 59 29 56 1 60 29 57 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 12 12 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:15 2004 @MOLECULE 12 12 1 28 28 1 0 0 SMALL GASTEIGER @ATOM 1 O1 2.3743 -0.5594 0.2093 O.3 1 <1> -0.3752 2 C2 1.7874 -1.8472 0.4240 C.3 1 <1> 0.0711 3 C3 0.6676 -1.8768 1.4813 C.3 1 <1> 0.0711 4 O4 -0.5893 -2.3531 0.9900 O.3 1 <1> -0.3752 5 C5 -1.6809 -1.4405 1.1282 C.3 1 <1> 0.0711 6 C6 -2.3941 -1.1080 -0.1960 C.3 1 <1> 0.0711 7 O7 -2.3968 0.2821 -0.5357 O.3 1 <1> -0.3752 8 C8 -1.8340 0.5861 -1.8147 C.3 1 <1> 0.0711 9 C9 -0.6821 1.6073 -1.7715 C.3 1 <1> 0.0711 10 O10 0.5549 1.1286 -2.3060 O.3 1 <1> -0.3752 11 C11 1.6594 1.2110 -1.4015 C.3 1 <1> 0.0711 12 C12 2.3804 -0.1270 -1.1538 C.3 1 <1> 0.0711 13 H13 1.3564 -2.1973 -0.5255 H 1 <1> 0.0583 14 H14 2.5754 -2.5392 0.7559 H 1 <1> 0.0583 15 H15 0.9775 -2.5383 2.3037 H 1 <1> 0.0583 16 H16 0.5135 -0.8554 1.8593 H 1 <1> 0.0583 17 H17 -2.4250 -1.8818 1.8075 H 1 <1> 0.0583 18 H18 -1.3009 -0.4981 1.5495 H 1 <1> 0.0583 19 H19 -1.8902 -1.6487 -1.0107 H 1 <1> 0.0583 20 H20 -3.4419 -1.4343 -0.1211 H 1 <1> 0.0583 21 H21 -1.4413 -0.3420 -2.2556 H 1 <1> 0.0583 22 H22 -2.6246 1.0012 -2.4570 H 1 <1> 0.0583 23 H23 -0.9764 2.4923 -2.3547 H 1 <1> 0.0583 24 H24 -0.5044 1.8908 -0.7237 H 1 <1> 0.0583 25 H25 2.3972 1.9160 -1.8122 H 1 <1> 0.0583 26 H26 1.2916 1.5759 -0.4312 H 1 <1> 0.0583 27 H27 1.8875 -0.9069 -1.7527 H 1 <1> 0.0583 28 H28 3.4302 -0.0224 -1.4652 H 1 <1> 0.0583 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 1 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 11 25 1 26 11 26 1 27 12 27 1 28 12 28 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 18 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:15 2004 @MOLECULE 18 19 1 29 30 1 0 0 SMALL GASTEIGER @ATOM 1 N1 3.4575 -0.9818 1.1229 N.am 1 <1> -0.2653 2 C2 2.3254 -1.2687 0.4260 C.2 1 <1> 0.0293 3 C3 1.7007 -0.3429 -0.3145 C.2 1 <1> 0.0029 4 C4 2.2544 1.0282 -0.3777 C.2 1 <1> -0.0211 5 C5 3.3701 1.3027 0.3118 C.2 1 <1> 0.1402 6 C6 4.0062 0.2296 1.1086 C.2 1 <1> 0.2559 7 O7 5.0309 0.4557 1.7504 O.2 1 <1> -0.3254 8 C8 3.9464 2.6329 0.2779 C.1 1 <1> 0.1125 9 N9 4.4074 3.6970 0.2507 N.1 1 <1> -0.2363 10 C10 0.4703 -0.6878 -1.0611 C.ar 1 <1> 0.0003 11 C11 -0.7895 -0.3658 -0.5420 C.ar 1 <1> 0.0047 12 C12 -1.9313 -0.7088 -1.2785 C.ar 1 <1> 0.1496 13 N13 -1.8189 -1.3337 -2.4586 N.ar 1 <1> -0.2549 14 C14 -0.6294 -1.6565 -2.9844 C.ar 1 <1> 0.0243 15 C15 0.5487 -1.3407 -2.2970 C.ar 1 <1> -0.0230 16 O16 -3.1730 -0.4024 -0.7875 O.3 1 <1> -0.3396 17 C17 -4.3138 -0.7869 -1.5593 C.3 1 <1> 0.0369 18 C18 1.7577 -2.6666 0.4882 C.3 1 <1> -0.0265 19 H19 3.8906 -1.7038 1.6626 H 1 <1> 0.1960 20 H20 1.7651 1.7982 -0.9724 H 1 <1> 0.0657 21 H21 -0.8800 0.1398 0.4126 H 1 <1> 0.0750 22 H22 -0.5793 -2.1621 -3.9419 H 1 <1> 0.0943 23 H23 1.5134 -1.5996 -2.7182 H 1 <1> 0.0726 24 H24 -5.2260 -0.4710 -1.0319 H 1 <1> 0.0498 25 H25 -4.2823 -0.2984 -2.5443 H 1 <1> 0.0498 26 H26 -4.3319 -1.8797 -1.6831 H 1 <1> 0.0498 27 H27 0.8498 -2.7123 -0.1312 H 1 <1> 0.0275 28 H28 2.4925 -3.3875 0.1004 H 1 <1> 0.0275 29 H29 1.4961 -2.9194 1.5263 H 1 <1> 0.0275 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 6 1 6 6 1 1 7 6 7 2 8 5 8 1 9 8 9 3 10 3 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 10 ar 17 12 16 1 18 16 17 1 19 2 18 1 20 1 19 1 21 4 20 1 22 11 21 1 23 14 22 1 24 15 23 1 25 17 24 1 26 17 25 1 27 17 26 1 28 18 27 1 29 18 28 1 30 18 29 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 23 23 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:15 2004 @MOLECULE 23 23 1 52 52 1 0 0 SMALL GASTEIGER @ATOM 1 O1 5.6381 1.7911 -0.3523 O.3 1 <1> -0.2981 2 C2 4.2084 1.7637 -0.3418 C.3 1 <1> 0.0845 3 C3 4.2413 2.6174 -1.6230 C.3 1 <1> 0.0828 4 C4 5.7417 2.5383 -1.4719 C.2 1 <1> 0.2602 5 O5 6.6820 2.9784 -2.1125 O.2 1 <1> -0.2961 6 C6 3.6428 4.0173 -1.4930 C.3 1 <1> -0.0366 7 C7 2.6525 4.2547 -2.6294 C.3 1 <1> -0.0640 8 C8 3.5906 0.3762 -0.5094 C.3 1 <1> -0.0261 9 C9 2.5168 0.1646 0.5570 C.3 1 <1> -0.0508 10 C10 1.9230 -1.2357 0.4109 C.3 1 <1> -0.0527 11 C11 0.8201 -1.4321 1.4501 C.3 1 <1> -0.0502 12 C12 0.2051 -2.8210 1.2838 C.3 1 <1> -0.0402 13 C13 -0.9425 -2.9922 2.2780 C.3 1 <1> -0.0291 14 C14 -1.9956 -1.9420 2.0169 C.2 1 <1> -0.0722 15 C15 -2.6890 -1.9590 0.8704 C.2 1 <1> -0.0603 16 C16 -3.7212 -0.9296 0.6145 C.2 1 <1> -0.0514 17 C17 -4.9800 -1.1252 1.0300 C.2 1 <1> -0.0418 18 C18 -6.0121 -0.0958 0.7741 C.2 1 <1> 0.0675 19 O19 -6.1283 0.3877 -0.3399 O.co2 1 <1> -0.5402 20 O20 -6.8069 0.2991 1.7512 O.co2 1 <1> -0.5402 21 C21 -3.3557 0.3410 -0.1149 C.3 1 <1> -0.0401 22 C22 -2.2672 -0.8725 3.0477 C.3 1 <1> -0.0435 23 C23 1.2687 -3.8831 1.5469 C.3 1 <1> -0.0621 24 H24 3.7419 2.2501 0.5275 H 1 <1> 0.0596 25 H25 3.8269 2.1414 -2.5239 H 1 <1> 0.0492 26 H26 3.1124 4.1086 -0.5337 H 1 <1> 0.0276 27 H27 4.4413 4.7714 -1.5533 H 1 <1> 0.0276 28 H28 2.2267 5.2639 -2.5284 H 1 <1> 0.0230 29 H29 3.1680 4.1788 -3.5981 H 1 <1> 0.0230 30 H30 1.8391 3.5160 -2.5785 H 1 <1> 0.0230 31 H31 3.1268 0.2919 -1.5032 H 1 <1> 0.0289 32 H32 4.3665 -0.3944 -0.3911 H 1 <1> 0.0289 33 H33 2.9617 0.2599 1.5584 H 1 <1> 0.0266 34 H34 1.7145 0.9064 0.4309 H 1 <1> 0.0266 35 H35 1.4909 -1.3547 -0.5936 H 1 <1> 0.0265 36 H36 2.7052 -1.9915 0.5747 H 1 <1> 0.0265 37 H37 1.2422 -1.3486 2.4624 H 1 <1> 0.0268 38 H38 0.0345 -0.6755 1.3078 H 1 <1> 0.0268 39 H39 -0.1692 -2.9431 0.2567 H 1 <1> 0.0301 40 H40 -1.3949 -3.9876 2.1577 H 1 <1> 0.0313 41 H41 -0.5673 -2.8724 3.3050 H 1 <1> 0.0313 42 H42 -2.4931 -2.7302 0.1269 H 1 <1> 0.0619 43 H43 -5.2436 -2.0416 1.5560 H 1 <1> 0.0603 44 H44 -2.2861 0.3124 -0.3702 H 1 <1> 0.0277 45 H45 -3.9429 0.4239 -1.0413 H 1 <1> 0.0277 46 H46 -3.5469 1.2117 0.5295 H 1 <1> 0.0277 47 H47 -3.0612 -0.2089 2.6746 H 1 <1> 0.0274 48 H48 -2.5995 -1.3345 3.9890 H 1 <1> 0.0274 49 H49 -1.3572 -0.2795 3.2217 H 1 <1> 0.0274 50 H50 2.0906 -3.7528 0.8275 H 1 <1> 0.0233 51 H51 1.6649 -3.7726 2.5671 H 1 <1> 0.0233 52 H52 0.8365 -4.8865 1.4191 H 1 <1> 0.0233 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 1 1 5 4 5 2 6 3 6 1 7 6 7 1 8 2 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 2 16 15 16 1 17 16 17 2 18 17 18 1 19 18 19 1 20 18 20 1 21 16 21 1 22 14 22 1 23 12 23 1 24 2 24 1 25 3 25 1 26 6 26 1 27 6 27 1 28 7 28 1 29 7 29 1 30 7 30 1 31 8 31 1 32 8 32 1 33 9 33 1 34 9 34 1 35 10 35 1 36 10 36 1 37 11 37 1 38 11 38 1 39 12 39 1 40 13 40 1 41 13 41 1 42 15 42 1 43 17 43 1 44 21 44 1 45 21 45 1 46 21 46 1 47 22 47 1 48 22 48 1 49 22 49 1 50 23 50 1 51 23 51 1 52 23 52 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 12 13 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:15 2004 @MOLECULE 12 13 1 18 19 1 0 0 SMALL GASTEIGER @ATOM 1 S1 3.1235 -2.0268 1.4108 S.3 1 <1> -0.0679 2 S2 3.8771 -0.2296 0.8077 S.3 1 <1> -0.0425 3 C3 2.3457 0.4555 0.2434 C.2 1 <1> 0.0896 4 C4 1.2364 -0.5052 0.4358 C.2 1 <1> 0.0323 5 C5 1.4369 -1.7165 0.9726 C.2 1 <1> -0.0016 6 C6 -0.1313 -0.1174 0.0243 C.ar 1 <1> -0.0077 7 C7 -0.4067 0.1553 -1.3210 C.ar 1 <1> -0.0525 8 C8 -1.7005 0.5221 -1.7102 C.ar 1 <1> -0.0609 9 C9 -2.7190 0.6161 -0.7542 C.ar 1 <1> -0.0615 10 C10 -2.4436 0.3434 0.5910 C.ar 1 <1> -0.0609 11 C11 -1.1498 -0.0234 0.9803 C.ar 1 <1> -0.0525 12 S12 2.1715 2.0164 -0.4328 S.2 1 <1> -0.1029 13 H13 0.6382 -2.4410 1.1248 H 1 <1> 0.0781 14 H14 0.3818 0.0824 -2.0613 H 1 <1> 0.0626 15 H15 -1.9137 0.7333 -2.7518 H 1 <1> 0.0619 16 H16 -3.7208 0.9000 -1.0556 H 1 <1> 0.0619 17 H17 -3.2322 0.4163 1.3312 H 1 <1> 0.0619 18 H18 -0.9366 -0.2346 2.0219 H 1 <1> 0.0626 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 5 1 1 6 4 6 1 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 6 ar 13 3 12 2 14 5 13 1 15 7 14 1 16 8 15 1 17 9 16 1 18 10 17 1 19 11 18 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 23 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:15 2004 @MOLECULE 22 23 1 37 38 1 0 0 SMALL GASTEIGER @ATOM 1 N1 6.0161 2.6902 -1.5442 N.pl3 1 <1> 0.0852 2 O2 6.1922 3.7481 -2.1194 O.2 1 <1> -0.1691 3 O3 6.9673 2.0698 -1.1065 O.2 1 <1> -0.1691 4 C4 4.6545 2.1617 -1.3780 C.ar 1 <1> 0.1489 5 C5 4.4494 0.9591 -0.6911 C.ar 1 <1> -0.0218 6 C6 3.1527 0.4557 -0.5329 C.ar 1 <1> 0.0101 7 C7 2.0610 1.1549 -1.0614 C.ar 1 <1> 0.0385 8 C8 2.2661 2.3575 -1.7482 C.ar 1 <1> -0.0444 9 C9 3.5629 2.8609 -1.9065 C.ar 1 <1> -0.0293 10 N10 0.7504 0.6462 -0.9014 N.pl3 1 <1> -0.3325 11 C11 -0.4028 1.5562 -0.9542 C.3 1 <1> 0.0206 12 C12 -1.6134 0.8823 -0.3099 C.3 1 <1> -0.0300 13 C13 -2.8151 1.8237 -0.3751 C.3 1 <1> -0.0259 14 C14 -4.0053 1.1670 0.2824 C.ar 1 <1> -0.0473 15 C15 -4.8579 0.3498 -0.4695 C.ar 1 <1> -0.0586 16 C16 -5.9613 -0.2591 0.1402 C.ar 1 <1> -0.0615 17 C17 -6.2122 -0.0507 1.5017 C.ar 1 <1> -0.0617 18 C18 -5.3597 0.7665 2.2535 C.ar 1 <1> -0.0615 19 C19 -4.2562 1.3754 1.6439 C.ar 1 <1> -0.0586 20 C20 2.9359 -0.8156 0.1932 C.2 1 <1> 0.0725 21 O21 1.8368 -1.0745 0.6551 O.co2 1 <1> -0.5409 22 O22 3.9317 -1.6693 0.3411 O.co2 1 <1> -0.5409 23 H23 5.2947 0.4178 -0.2818 H 1 <1> 0.0596 24 H24 1.4208 2.8989 -2.1574 H 1 <1> 0.0580 25 H25 3.7217 3.7921 -2.4383 H 1 <1> 0.0591 26 H26 0.6044 -0.3618 -0.7479 H 1 <1> 0.1701 27 H27 -0.1744 2.4802 -0.4028 H 1 <1> 0.0505 28 H28 -0.6429 1.7938 -2.0010 H 1 <1> 0.0505 29 H29 -1.8569 -0.0437 -0.8513 H 1 <1> 0.0287 30 H30 -1.3964 0.6545 0.7441 H 1 <1> 0.0287 31 H31 -2.5857 2.7588 0.1567 H 1 <1> 0.0314 32 H32 -3.0628 2.0402 -1.4247 H 1 <1> 0.0314 33 H33 -4.6637 0.1885 -1.5237 H 1 <1> 0.0620 34 H34 -6.6214 -0.8919 -0.4419 H 1 <1> 0.0618 35 H35 -7.0666 -0.5221 1.9737 H 1 <1> 0.0618 36 H36 -5.5540 0.9278 3.3077 H 1 <1> 0.0618 37 H37 -3.5961 2.0082 2.2261 H 1 <1> 0.0620 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 4 ar 10 7 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 14 ar 21 6 20 1 22 20 21 1 23 20 22 1 24 5 23 1 25 8 24 1 26 9 25 1 27 10 26 1 28 11 27 1 29 11 28 1 30 12 29 1 31 12 30 1 32 13 31 1 33 13 32 1 34 15 33 1 35 16 34 1 36 17 35 1 37 18 36 1 38 19 37 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 28 29 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:15 2004 @MOLECULE 28 29 1 41 42 1 0 0 SMALL GASTEIGER @ATOM 1 N1 5.3753 2.4820 2.2772 N.4 1 <1> 0.2238 2 C2 5.3961 1.4106 1.2348 C.3 1 <1> 0.0128 3 C3 4.1059 0.5959 1.3160 C.3 1 <1> -0.0051 4 C4 2.9540 1.4056 0.7226 C.3 1 <1> -0.0383 5 C5 1.7262 0.5088 0.5709 C.3 1 <1> 0.0254 6 C6 0.6003 1.2983 -0.0529 C.2 1 <1> 0.1940 7 O7 0.7794 2.4698 -0.3823 O.2 1 <1> -0.3385 8 N8 -0.5851 0.7270 -0.2461 N.am 1 <1> -0.2842 9 C9 -1.6721 1.4860 -0.8813 C.3 1 <1> 0.1472 10 C10 -2.3908 0.7650 -2.0369 C.3 1 <1> 0.1196 11 S11 -1.7231 -0.9280 -2.0440 S.3 1 <1> -0.1250 12 C12 -3.1340 -1.6905 -1.1835 C.3 1 <1> 0.0313 13 C13 -4.1747 -0.5562 -1.2261 C.3 1 <1> 0.0890 14 N14 -3.5948 0.7942 -1.1940 N.am 1 <1> -0.2606 15 C15 -3.0058 1.4164 -0.1767 C.2 1 <1> 0.2252 16 O16 -3.3999 1.7938 0.9256 O.2 1 <1> -0.3357 17 C17 -5.0352 -0.7085 -2.4575 C.2 1 <1> 0.0694 18 O18 -4.5276 -0.6619 -3.5660 O.co2 1 <1> -0.5440 19 O19 -6.3366 -0.8922 -2.3348 O.co2 1 <1> -0.5440 20 C20 -2.7868 -2.1045 0.2436 C.3 1 <1> -0.0509 21 C21 6.5800 0.5032 1.4693 C.2 1 <1> 0.0908 22 O22 7.4761 0.4025 0.5964 O.co2 1 <1> -0.5407 23 O23 6.6680 -0.1504 2.5371 O.co2 1 <1> -0.5407 24 H24 5.4768 1.8648 0.2495 H 1 <1> 0.0896 25 H25 -1.3173 2.4893 -1.1079 H 1 <1> 0.0696 26 H26 -2.4013 1.2373 -3.0170 H 1 <1> 0.0699 27 H27 -3.4844 -2.5913 -1.6830 H 1 <1> 0.0435 28 H28 -4.8727 -0.6732 -0.3997 H 1 <1> 0.0609 29 H29 4.5828 3.0832 2.1141 H 1 <1> 0.1999 30 H30 5.2910 2.0691 3.1929 H 1 <1> 0.1999 31 H31 6.2195 3.0301 2.2237 H 1 <1> 0.1999 32 H32 4.2171 -0.3369 0.7438 H 1 <1> 0.0322 33 H33 3.8753 0.3662 2.3667 H 1 <1> 0.0322 34 H34 2.7032 2.2425 1.3909 H 1 <1> 0.0273 35 H35 3.2392 1.7892 -0.2681 H 1 <1> 0.0273 36 H36 1.9659 -0.3448 -0.0802 H 1 <1> 0.0374 37 H37 1.4034 0.1480 1.5586 H 1 <1> 0.0374 38 H38 -0.7370 -0.2189 0.0407 H 1 <1> 0.1797 39 H39 -3.6738 -2.5569 0.7111 H 1 <1> 0.0241 40 H40 -1.9719 -2.8433 0.2321 H 1 <1> 0.0241 41 H41 -2.4850 -1.2223 0.8272 H 1 <1> 0.0241 @BOND 1 1 2 1 2 2 24 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 2 8 6 8 1 9 8 9 1 10 9 25 1 11 9 10 1 12 10 26 1 13 10 11 1 14 11 12 1 15 12 27 1 16 12 13 1 17 13 28 1 18 13 14 1 19 14 10 1 20 14 15 1 21 15 9 1 22 15 16 2 23 13 17 1 24 17 18 1 25 17 19 1 26 12 20 1 27 2 21 1 28 21 22 1 29 21 23 1 30 1 29 1 31 1 30 1 32 1 31 1 33 3 32 1 34 3 33 1 35 4 34 1 36 4 35 1 37 5 36 1 38 5 37 1 39 8 38 1 40 20 39 1 41 20 40 1 42 20 41 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 23 24 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:16 2004 @MOLECULE 23 24 1 41 42 1 0 0 SMALL GASTEIGER @ATOM 1 N1 5.8500 -0.4663 0.8878 N.4 1 <1> 0.2238 2 C2 5.2816 -1.7134 1.4851 C.3 1 <1> 0.0128 3 C3 4.1801 -2.2572 0.5763 C.3 1 <1> -0.0051 4 C4 3.0145 -1.2699 0.5419 C.3 1 <1> -0.0383 5 C5 1.7912 -1.9473 -0.0741 C.3 1 <1> 0.0254 6 C6 0.6506 -0.9601 -0.1432 C.2 1 <1> 0.1940 7 O7 0.8163 0.1985 0.2351 O.2 1 <1> -0.3385 8 N8 -0.5330 -1.3434 -0.6132 N.am 1 <1> -0.2842 9 C9 -1.6354 -0.3754 -0.7064 C.3 1 <1> 0.1472 10 C10 -2.4093 -0.3848 -2.0378 C.3 1 <1> 0.1192 11 S11 -2.4229 1.4067 -2.3584 S.3 1 <1> -0.1306 12 C12 -4.1364 2.0191 -2.3902 C.3 1 <1> -0.0018 13 C13 -5.0492 1.1787 -1.4780 C.3 1 <1> -0.0171 14 C14 -4.8813 -0.3310 -1.7313 C.3 1 <1> 0.0782 15 N15 -3.5777 -0.8185 -1.2582 N.am 1 <1> -0.2616 16 C16 -2.9401 -0.8213 -0.0909 C.2 1 <1> 0.2252 17 O17 -3.2845 -1.0876 1.0595 O.2 1 <1> -0.3357 18 C18 -5.9935 -1.0937 -1.0520 C.2 1 <1> 0.0683 19 O19 -6.1393 -1.0124 0.1566 O.co2 1 <1> -0.5441 20 O20 -6.8080 -1.8484 -1.7657 O.co2 1 <1> -0.5441 21 C21 6.3735 -2.7469 1.6263 C.2 1 <1> 0.0908 22 O22 6.6355 -3.2328 2.7534 O.co2 1 <1> -0.5407 23 O23 7.0189 -3.1198 0.6167 O.co2 1 <1> -0.5407 24 H24 5.1157 0.2182 0.7968 H 1 <1> 0.1999 25 H25 6.5713 -0.0961 1.4867 H 1 <1> 0.1999 26 H26 6.2291 -0.6642 -0.0249 H 1 <1> 0.1999 27 H27 4.8701 -1.4962 2.4818 H 1 <1> 0.0896 28 H28 4.5684 -2.3853 -0.4448 H 1 <1> 0.0322 29 H29 3.8188 -3.2212 0.9638 H 1 <1> 0.0322 30 H30 2.7667 -0.9495 1.5646 H 1 <1> 0.0273 31 H31 3.2835 -0.3963 -0.0700 H 1 <1> 0.0273 32 H32 2.0277 -2.2899 -1.0923 H 1 <1> 0.0374 33 H33 1.4854 -2.8017 0.5475 H 1 <1> 0.0374 34 H34 -0.6731 -2.2901 -0.9032 H 1 <1> 0.1797 35 H35 -1.2904 0.6133 -0.3698 H 1 <1> 0.0696 36 H36 -2.1023 -1.0244 -2.8784 H 1 <1> 0.0699 37 H37 -4.1578 3.0610 -2.0382 H 1 <1> 0.0378 38 H38 -4.5249 1.9623 -3.4177 H 1 <1> 0.0378 39 H39 -4.7970 1.3822 -0.4268 H 1 <1> 0.0297 40 H40 -6.0987 1.4461 -1.6705 H 1 <1> 0.0297 41 H41 -4.9554 -0.5169 -2.8129 H 1 <1> 0.0598 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 10 1 16 15 16 1 17 16 9 1 18 16 17 2 19 14 18 1 20 18 19 1 21 18 20 1 22 2 21 1 23 21 22 1 24 21 23 1 25 1 24 1 26 1 25 1 27 1 26 1 28 2 27 1 29 3 28 1 30 3 29 1 31 4 30 1 32 4 31 1 33 5 32 1 34 5 33 1 35 8 34 1 36 9 35 1 37 10 36 1 38 12 37 1 39 12 38 1 40 13 39 1 41 13 40 1 42 14 41 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 28 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:16 2004 @MOLECULE 26 28 1 53 55 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -0.9222 1.5433 0.3648 S.o2 1 <1> -0.0217 2 C2 -1.0558 0.0203 1.3336 C.3 1 <1> 0.1196 3 C3 -0.4011 -1.2025 0.6646 C.3 1 <1> 0.0123 4 N4 1.0656 -1.1583 0.5757 N.4 1 <1> 0.2420 5 C5 1.5465 -0.4810 -0.6372 C.3 1 <1> 0.0345 6 C6 1.6948 1.0189 -0.5445 C.ar 1 <1> 0.0415 7 C7 0.7823 2.0053 -0.1517 C.ar 1 <1> 0.1113 8 C8 1.1648 3.3520 -0.1504 C.ar 1 <1> -0.0243 9 C9 2.4598 3.7123 -0.5418 C.ar 1 <1> -0.0513 10 C10 3.3723 2.7259 -0.9346 C.ar 1 <1> -0.0530 11 C11 2.9898 1.3792 -0.9360 C.ar 1 <1> -0.0425 12 C12 2.8684 -1.0838 -1.0485 C.ar 1 <1> 0.0054 13 C13 3.9569 -1.0505 -0.1686 C.ar 1 <1> -0.0529 14 C14 5.1826 -1.6094 -0.5500 C.ar 1 <1> -0.0613 15 C15 5.3197 -2.2015 -1.8111 C.ar 1 <1> -0.0617 16 C16 4.2312 -2.2348 -2.6909 C.ar 1 <1> -0.0613 17 C17 3.0056 -1.6759 -2.3096 C.ar 1 <1> -0.0529 18 C18 -0.9863 -1.3859 -0.7349 C.3 1 <1> -0.0049 19 C19 -2.4799 -1.6896 -0.6266 C.3 1 <1> -0.0479 20 C20 -3.0505 -1.9435 -2.0212 C.3 1 <1> -0.0557 21 C21 -4.5516 -2.1979 -1.9180 C.3 1 <1> -0.0653 22 C22 -0.8238 -2.4701 1.4058 C.3 1 <1> -0.0077 23 C23 -0.5507 -3.6878 0.5276 C.3 1 <1> -0.0598 24 O24 -1.5000 2.6234 1.1027 O.2 1 <1> -0.2089 25 O25 -1.7537 1.4392 -0.7939 O.2 1 <1> -0.2089 26 H26 0.8845 -0.7227 -1.4661 H 1 <1> 0.0964 27 H27 -0.5637 0.1752 2.3051 H 1 <1> 0.0609 28 H28 -2.1207 -0.2098 1.4851 H 1 <1> 0.0609 29 H29 1.4272 -0.6609 1.3744 H 1 <1> 0.2030 30 H30 1.4217 -2.1012 0.5679 H 1 <1> 0.2030 31 H31 0.4583 4.1158 0.1537 H 1 <1> 0.0686 32 H32 2.7560 4.7551 -0.5407 H 1 <1> 0.0663 33 H33 4.3750 3.0049 -1.2377 H 1 <1> 0.0662 34 H34 3.6963 0.6154 -1.2402 H 1 <1> 0.0668 35 H35 3.8507 -0.5920 0.8079 H 1 <1> 0.0622 36 H36 6.0254 -1.5836 0.1312 H 1 <1> 0.0618 37 H37 6.2687 -2.6342 -2.1064 H 1 <1> 0.0618 38 H38 4.3374 -2.6934 -3.6674 H 1 <1> 0.0618 39 H39 2.1628 -1.7016 -2.9909 H 1 <1> 0.0622 40 H40 -0.8520 -0.4637 -1.3192 H 1 <1> 0.0323 41 H41 -0.4879 -2.2261 -1.2405 H 1 <1> 0.0323 42 H42 -2.6343 -2.5873 -0.0100 H 1 <1> 0.0267 43 H43 -3.0033 -0.8322 -0.1785 H 1 <1> 0.0267 44 H44 -2.8816 -1.0636 -2.6592 H 1 <1> 0.0263 45 H45 -2.5694 -2.8271 -2.4659 H 1 <1> 0.0263 46 H46 -4.9541 -2.3796 -2.9254 H 1 <1> 0.0230 47 H47 -4.7400 -3.0826 -1.2921 H 1 <1> 0.0230 48 H48 -5.0521 -1.3191 -1.4855 H 1 <1> 0.0230 49 H49 -0.2477 -2.5669 2.3378 H 1 <1> 0.0321 50 H50 -1.8994 -2.4286 1.6324 H 1 <1> 0.0321 51 H51 -0.8576 -4.5953 1.0682 H 1 <1> 0.0232 52 H52 -1.1283 -3.6144 -0.4056 H 1 <1> 0.0232 53 H53 0.5235 -3.7527 0.2998 H 1 <1> 0.0232 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 26 1 6 5 6 1 7 6 7 ar 8 7 1 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 6 ar 14 5 12 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 12 ar 21 3 18 1 22 18 19 1 23 19 20 1 24 20 21 1 25 3 22 1 26 22 23 1 27 1 24 2 28 1 25 2 29 2 27 1 30 2 28 1 31 4 29 1 32 4 30 1 33 8 31 1 34 9 32 1 35 10 33 1 36 11 34 1 37 13 35 1 38 14 36 1 39 15 37 1 40 16 38 1 41 17 39 1 42 18 40 1 43 18 41 1 44 19 42 1 45 19 43 1 46 20 44 1 47 20 45 1 48 21 46 1 49 21 47 1 50 21 48 1 51 22 49 1 52 22 50 1 53 23 51 1 54 23 52 1 55 23 53 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 38 41 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:16 2004 @MOLECULE 38 41 1 60 63 1 0 0 SMALL GASTEIGER @ATOM 1 S1 5.8752 -3.5356 -2.6483 S.o2 1 <1> 0.0502 2 O2 6.4813 -3.3204 -1.3711 O.2 1 <1> -0.2048 3 O3 6.8514 -4.0483 -3.5588 O.2 1 <1> -0.2048 4 N4 4.5669 -4.6866 -2.4866 N.am 1 <1> -0.1883 5 C5 3.4606 -4.3882 -1.6565 C.ar 1 <1> 0.0749 6 C6 2.2616 -3.9391 -2.2227 C.ar 1 <1> -0.0360 7 C7 1.1669 -3.6438 -1.4014 C.ar 1 <1> -0.0520 8 C8 1.2713 -3.7977 -0.0138 C.ar 1 <1> 0.0317 9 C9 2.4703 -4.2469 0.5525 C.ar 1 <1> -0.0520 10 C10 3.5650 -4.5421 -0.2689 C.ar 1 <1> -0.0360 11 C11 0.1141 -3.4856 0.8545 C.2 1 <1> 0.2199 12 O12 0.2823 -2.8680 1.9049 O.2 1 <1> -0.3359 13 N13 -1.1075 -3.8729 0.4991 N.am 1 <1> -0.2905 14 C14 -2.2551 -3.5745 1.3679 C.3 1 <1> 0.0735 15 C15 -3.5530 -3.8536 0.6114 C.3 1 <1> -0.0227 16 C16 -4.7454 -3.4718 1.4873 C.3 1 <1> -0.0145 17 C17 -6.0272 -3.7224 0.7296 C.2 1 <1> 0.0435 18 O18 -5.9889 -4.1942 -0.3949 O.co2 1 <1> -0.5464 19 O19 -7.1893 -3.4311 1.2838 O.co2 1 <1> -0.5464 20 C20 -2.1935 -4.4452 2.6000 C.2 1 <1> 0.0680 21 O21 -2.0618 -5.6529 2.4876 O.co2 1 <1> -0.5441 22 O22 -2.2821 -3.8998 3.7988 O.co2 1 <1> -0.5441 23 C23 5.2148 -1.9426 -3.2900 C.ar 1 <1> 0.1170 24 C24 4.8377 -0.9312 -2.3984 C.ar 1 <1> -0.0178 25 C25 4.3352 0.2808 -2.8867 C.ar 1 <1> 0.0074 26 C26 4.2098 0.4815 -4.2666 C.ar 1 <1> -0.0314 27 C27 4.5869 -0.5299 -5.1582 C.ar 1 <1> -0.0496 28 C28 5.0894 -1.7419 -4.6699 C.ar 1 <1> -0.0269 29 C29 3.6089 1.7767 -4.7581 C.3 1 <1> -0.0181 30 C30 2.5875 2.3200 -3.7418 C.3 1 <1> -0.0032 31 C31 3.1590 2.3554 -2.3445 C.2 1 <1> 0.0434 32 C32 3.9883 1.3774 -1.9553 C.2 1 <1> 0.0821 33 C33 4.5293 1.4443 -0.5794 C.2 1 <1> 0.2493 34 N34 4.1667 2.4643 0.1933 N.am 1 <1> -0.2458 35 C35 3.3205 3.4298 -0.2555 C.2 1 <1> 0.0979 36 N36 2.8201 3.4004 -1.4766 N.2 1 <1> -0.2735 37 C37 2.9438 4.5646 0.6667 C.3 1 <1> -0.0072 38 O38 5.2955 0.5779 -0.1608 O.2 1 <1> -0.3258 39 H39 4.6012 -5.5552 -2.9809 H 1 <1> 0.2276 40 H40 2.1808 -3.8200 -3.2971 H 1 <1> 0.0612 41 H41 0.2385 -3.2960 -1.8399 H 1 <1> 0.0595 42 H42 2.5511 -4.3661 1.6269 H 1 <1> 0.0595 43 H43 4.4934 -4.8898 0.1695 H 1 <1> 0.0612 44 H44 -1.2454 -4.3672 -0.3592 H 1 <1> 0.1788 45 H45 -2.2236 -2.5199 1.6790 H 1 <1> 0.0595 46 H46 -3.5830 -3.2554 -0.3112 H 1 <1> 0.0291 47 H47 -3.6193 -4.9239 0.3667 H 1 <1> 0.0291 48 H48 -4.7472 -4.0829 2.4019 H 1 <1> 0.0309 49 H49 -4.6894 -2.4049 1.7492 H 1 <1> 0.0309 50 H50 4.9348 -1.0866 -1.3300 H 1 <1> 0.0680 51 H51 4.4898 -0.3745 -6.2266 H 1 <1> 0.0655 52 H52 5.3814 -2.5250 -5.3602 H 1 <1> 0.0673 53 H53 4.4045 2.5248 -4.8901 H 1 <1> 0.0323 54 H54 3.0941 1.6039 -5.7147 H 1 <1> 0.0323 55 H55 2.3020 3.3438 -4.0252 H 1 <1> 0.0351 56 H56 1.6995 1.6709 -3.7364 H 1 <1> 0.0351 57 H57 4.5244 2.5226 1.1253 H 1 <1> 0.2030 58 H58 2.2582 5.2432 0.1380 H 1 <1> 0.0310 59 H59 2.4385 4.1697 1.5604 H 1 <1> 0.0310 60 H60 3.8443 5.1234 0.9612 H 1 <1> 0.0310 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 5 ar 11 8 11 1 12 11 12 2 13 11 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 17 19 1 20 14 20 1 21 20 21 1 22 20 22 1 23 1 23 1 24 23 24 ar 25 24 25 ar 26 25 26 ar 27 26 27 ar 28 27 28 ar 29 28 23 ar 30 26 29 1 31 29 30 1 32 30 31 1 33 31 32 2 34 32 25 1 35 32 33 1 36 33 34 1 37 34 35 1 38 35 36 2 39 36 31 1 40 35 37 1 41 33 38 2 42 4 39 1 43 6 40 1 44 7 41 1 45 9 42 1 46 10 43 1 47 13 44 1 48 14 45 1 49 15 46 1 50 15 47 1 51 16 48 1 52 16 49 1 53 24 50 1 54 27 51 1 55 28 52 1 56 29 53 1 57 29 54 1 58 30 55 1 59 30 56 1 60 34 57 1 61 37 58 1 62 37 59 1 63 37 60 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 13 13 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:16 2004 @MOLECULE 13 13 1 29 29 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -1.6507 -0.7217 -1.6329 N.pl3 1 <1> -0.3168 2 C2 -0.7959 0.3804 -2.0973 C.3 1 <1> 0.0477 3 C3 0.2700 0.6599 -1.0649 C.ar 1 <1> -0.0260 4 C4 1.5030 0.0005 -1.1356 C.ar 1 <1> -0.0485 5 C5 2.4913 0.2597 -0.1785 C.ar 1 <1> -0.0027 6 C6 2.2466 1.1782 0.8493 C.ar 1 <1> -0.0535 7 C7 1.0137 1.8376 0.9200 C.ar 1 <1> -0.0610 8 C8 0.0254 1.5785 -0.0371 C.ar 1 <1> -0.0567 9 C9 3.8211 -0.4515 -0.2547 C.3 1 <1> -0.0094 10 N10 4.7573 0.3451 -1.0609 N.4 1 <1> 0.2218 11 C11 -2.6263 -0.9565 -2.5510 C.2 1 <1> 0.0799 12 N12 -2.6938 -0.2211 -3.6451 N.2 1 <1> -0.3188 13 C13 -3.6322 -2.0584 -2.3187 C.3 1 <1> -0.0094 14 H14 -1.5296 -1.2364 -0.7490 H 1 <1> 0.1734 15 H15 -0.3102 0.1022 -3.0442 H 1 <1> 0.0558 16 H16 -1.4012 1.2879 -2.2387 H 1 <1> 0.0558 17 H17 1.6924 -0.7107 -1.9314 H 1 <1> 0.0625 18 H18 3.0118 1.3788 1.5904 H 1 <1> 0.0622 19 H19 0.8243 2.5488 1.7158 H 1 <1> 0.0618 20 H20 -0.9292 2.0891 0.0176 H 1 <1> 0.0621 21 H21 4.2370 -0.5741 0.7562 H 1 <1> 0.0866 22 H22 3.6912 -1.4355 -0.7287 H 1 <1> 0.0866 23 H23 5.6420 -0.1358 -1.1071 H 1 <1> 0.1997 24 H24 4.3962 0.4584 -1.9951 H 1 <1> 0.1997 25 H25 4.8963 1.2477 -0.6344 H 1 <1> 0.1997 26 H26 -3.4168 -0.3951 -4.3255 H 1 <1> 0.1554 27 H27 -4.3322 -2.0889 -3.1667 H 1 <1> 0.0306 28 H28 -3.1168 -3.0273 -2.2448 H 1 <1> 0.0306 29 H29 -4.1967 -1.8624 -1.3952 H 1 <1> 0.0306 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 3 ar 9 5 9 1 10 9 10 1 11 1 11 1 12 11 12 2 13 11 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 4 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 10 25 1 26 12 26 1 27 13 27 1 28 13 28 1 29 13 29 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 29 32 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:16 2004 @MOLECULE 29 32 1 69 72 1 0 0 SMALL GASTEIGER @ATOM 1 C1 6.1984 3.5346 0.5811 C.3 1 <1> -0.0391 2 C2 5.7759 1.8887 0.2071 C.2 1 <1> -0.0457 3 C3 6.6957 0.8594 0.4408 C.2 1 <1> -0.0312 4 C4 6.3557 -0.4649 0.1398 C.ar 1 <1> 0.0506 5 N5 7.2463 -1.4395 0.3689 N.ar 1 <1> -0.2954 6 C6 6.9717 -2.7230 0.0989 C.ar 1 <1> 0.0057 7 C7 5.7308 -3.0874 -0.4371 C.ar 1 <1> -0.0217 8 C8 4.7790 -2.0918 -0.6877 C.ar 1 <1> 0.0510 9 C9 5.0959 -0.7600 -0.3949 C.ar 1 <1> 0.0217 10 C10 4.1761 0.2693 -0.6286 C.2 1 <1> -0.0505 11 C11 4.5161 1.5936 -0.3276 C.2 1 <1> -0.0578 12 N12 3.5152 -2.4267 -1.2290 N.pl3 1 <1> -0.3229 13 C13 3.3908 -3.5569 -2.1607 C.3 1 <1> 0.0693 14 C14 1.9184 -3.7705 -2.5087 C.3 1 <1> -0.0094 15 N15 1.0784 -3.0076 -1.5741 N.4 1 <1> 0.2443 16 C16 0.5450 -3.9116 -0.5450 C.3 1 <1> 0.0095 17 C17 -0.4118 -3.1631 0.4001 C.3 1 <1> 0.0097 18 N18 -1.4908 -2.4929 -0.3398 N.4 1 <1> 0.2464 19 C19 -0.9545 -1.5912 -1.3695 C.3 1 <1> 0.0097 20 C20 0.0033 -2.3357 -2.3181 C.3 1 <1> 0.0095 21 C21 -2.3229 -1.7257 0.5982 C.3 1 <1> 0.0097 22 C22 -2.9939 -2.6818 1.5833 C.3 1 <1> 0.0092 23 N23 -4.3313 -2.1755 1.9239 N.4 1 <1> 0.2390 24 C24 -4.2024 -0.9233 2.6831 C.3 1 <1> -0.0317 25 C25 -5.5849 -0.3424 3.0294 C.3 1 <1> -0.0123 26 C26 -6.4571 -1.3727 3.7705 C.3 1 <1> -0.0434 27 C27 -6.4873 -2.7205 3.0262 C.3 1 <1> -0.0123 28 C28 -5.0659 -3.2010 2.6786 C.3 1 <1> -0.0317 29 C29 4.1759 -3.2553 -3.4340 C.3 1 <1> -0.0382 30 H30 7.2202 3.5585 0.9877 H 1 <1> 0.0278 31 H31 6.1616 4.1479 -0.3313 H 1 <1> 0.0278 32 H32 5.5043 3.9385 1.3328 H 1 <1> 0.0278 33 H33 7.6756 1.0889 0.8567 H 1 <1> 0.0680 34 H34 7.7165 -3.4853 0.2971 H 1 <1> 0.0848 35 H35 5.5100 -4.1261 -0.6551 H 1 <1> 0.0653 36 H36 3.1962 0.0398 -1.0445 H 1 <1> 0.0621 37 H37 3.8006 2.3942 -0.5094 H 1 <1> 0.0620 38 H38 2.6825 -1.8786 -0.9702 H 1 <1> 0.1713 39 H39 3.8016 -4.4674 -1.7001 H 1 <1> 0.0593 40 H40 1.7222 -3.4187 -3.5322 H 1 <1> 0.0836 41 H41 1.6661 -4.8378 -2.4242 H 1 <1> 0.0836 42 H42 1.6357 -2.2961 -1.1277 H 1 <1> 0.2038 43 H43 -0.0095 -4.7300 -1.0274 H 1 <1> 0.0868 44 H44 1.3750 -4.3205 0.0498 H 1 <1> 0.0868 45 H45 -0.8657 -3.8801 1.1000 H 1 <1> 0.0868 46 H46 0.1513 -2.4001 0.9575 H 1 <1> 0.0868 47 H47 -2.0700 -3.1897 -0.7813 H 1 <1> 0.2040 48 H48 -1.7842 -1.1812 -1.9640 H 1 <1> 0.0868 49 H49 -0.3997 -0.7736 -0.8860 H 1 <1> 0.0868 50 H50 -0.5583 -3.0965 -2.8800 H 1 <1> 0.0868 51 H51 0.4595 -1.6163 -3.0140 H 1 <1> 0.0868 52 H52 -1.6958 -1.0179 1.1601 H 1 <1> 0.0868 53 H53 -3.1016 -1.1798 0.0455 H 1 <1> 0.0868 54 H54 -3.0958 -3.6772 1.1264 H 1 <1> 0.0868 55 H55 -2.3946 -2.7509 2.5030 H 1 <1> 0.0868 56 H56 -4.8446 -1.9915 1.0762 H 1 <1> 0.2035 57 H57 -3.6609 -1.1177 3.6206 H 1 <1> 0.0814 58 H58 -3.6546 -0.1843 2.0800 H 1 <1> 0.0814 59 H59 -5.4587 0.5367 3.6784 H 1 <1> 0.0317 60 H60 -6.1013 -0.0531 2.1023 H 1 <1> 0.0317 61 H61 -6.0469 -1.5409 4.7771 H 1 <1> 0.0269 62 H62 -7.4869 -0.9932 3.8438 H 1 <1> 0.0269 63 H63 -6.9640 -3.4789 3.6645 H 1 <1> 0.0317 64 H64 -7.0544 -2.6077 2.0905 H 1 <1> 0.0317 65 H65 -4.5143 -3.4132 3.6063 H 1 <1> 0.0814 66 H66 -5.1274 -4.1102 2.0625 H 1 <1> 0.0814 67 H67 4.0776 -4.1054 -4.1252 H 1 <1> 0.0253 68 H68 3.7743 -2.3525 -3.9173 H 1 <1> 0.0253 69 H69 5.2394 -3.1104 -3.1935 H 1 <1> 0.0253 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 4 ar 10 9 10 1 11 10 11 2 12 11 2 1 13 8 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 15 1 23 18 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 23 1 32 13 29 1 33 1 30 1 34 1 31 1 35 1 32 1 36 3 33 1 37 6 34 1 38 7 35 1 39 10 36 1 40 11 37 1 41 12 38 1 42 13 39 1 43 14 40 1 44 14 41 1 45 15 42 1 46 16 43 1 47 16 44 1 48 17 45 1 49 17 46 1 50 18 47 1 51 19 48 1 52 19 49 1 53 20 50 1 54 20 51 1 55 21 52 1 56 21 53 1 57 22 54 1 58 22 55 1 59 23 56 1 60 24 57 1 61 24 58 1 62 25 59 1 63 25 60 1 64 26 61 1 65 26 62 1 66 27 63 1 67 27 64 1 68 28 65 1 69 28 66 1 70 29 67 1 71 29 68 1 72 29 69 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 31 32 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:16 2004 @MOLECULE 31 32 1 59 60 1 0 0 SMALL GASTEIGER @ATOM 1 F1 10.1661 2.4254 0.0003 F 1 <1> -0.1664 2 C2 10.1916 1.5205 0.9746 C.3 1 <1> 0.4148 3 F3 10.7512 2.0514 2.0581 F 1 <1> -0.1664 4 F4 10.8999 0.4656 0.5815 F 1 <1> -0.1664 5 C5 8.7812 1.0881 1.2970 C.ar 1 <1> 0.0472 6 C6 8.2248 -0.0226 0.6514 C.ar 1 <1> -0.0555 7 C7 6.9172 -0.4236 0.9504 C.ar 1 <1> -0.0405 8 C8 6.1660 0.2861 1.8948 C.ar 1 <1> 0.0537 9 C9 6.7224 1.3968 2.5404 C.ar 1 <1> -0.0405 10 C10 8.0301 1.7978 2.2415 C.ar 1 <1> -0.0555 11 N11 4.8444 -0.1191 2.1970 N.am 1 <1> -0.2599 12 C12 3.8262 0.3423 1.4763 C.2 1 <1> 0.2105 13 O13 4.0349 1.1076 0.5363 O.2 1 <1> -0.3311 14 C14 2.4139 -0.0735 1.8121 C.3 1 <1> 0.0302 15 C15 1.4461 0.5556 0.8109 C.3 1 <1> -0.0426 16 C16 0.0138 0.1655 1.1730 C.3 1 <1> -0.0474 17 C17 -0.9507 0.7598 0.1476 C.3 1 <1> -0.0100 18 C18 -2.3056 0.0623 0.2588 C.3 1 <1> -0.0254 19 N19 -3.0534 0.2419 -0.9940 N.4 1 <1> 0.2311 20 C20 -4.2207 -0.6516 -1.0003 C.3 1 <1> -0.0017 21 C21 -4.7800 -0.7489 -2.4189 C.3 1 <1> 0.1240 22 O22 -3.9216 -1.5707 -3.2144 O.3 1 <1> -0.3809 23 C23 -6.1609 -1.3581 -2.3749 C.ar 1 <1> 0.0018 24 C24 -7.2880 -0.5321 -2.2890 C.ar 1 <1> -0.0135 25 C25 -8.5683 -1.0969 -2.2482 C.ar 1 <1> 0.0989 26 C26 -8.7216 -2.4878 -2.2931 C.ar 1 <1> 0.0986 27 C27 -7.5945 -3.3138 -2.3790 C.ar 1 <1> -0.0190 28 C28 -6.3142 -2.7490 -2.4198 C.ar 1 <1> -0.0400 29 O29 -9.9745 -3.0405 -2.2531 O.3 1 <1> -0.3700 30 O30 -9.6713 -0.2886 -2.1642 O.3 1 <1> -0.3700 31 C31 -3.0965 0.6683 1.4146 C.3 1 <1> -0.0216 32 H32 8.8064 -0.5721 -0.0799 H 1 <1> 0.0582 33 H33 6.4864 -1.2837 0.4506 H 1 <1> 0.0600 34 H34 6.1407 1.9463 3.2717 H 1 <1> 0.0600 35 H35 8.4610 2.6578 2.7414 H 1 <1> 0.0582 36 H36 4.6759 -0.7523 2.9524 H 1 <1> 0.2006 37 H37 2.3237 -1.1683 1.7547 H 1 <1> 0.0383 38 H38 2.1539 0.2717 2.8236 H 1 <1> 0.0383 39 H39 1.5357 1.6514 0.8436 H 1 <1> 0.0272 40 H40 1.6689 0.1912 -0.2027 H 1 <1> 0.0272 41 H41 -0.0880 -0.9297 1.1645 H 1 <1> 0.0267 42 H42 -0.2392 0.5579 2.1689 H 1 <1> 0.0267 43 H43 -1.0863 1.8340 0.3418 H 1 <1> 0.0320 44 H44 -0.5551 0.6093 -0.8676 H 1 <1> 0.0320 45 H45 -2.1586 -1.0099 0.4556 H 1 <1> 0.0848 46 H46 -3.3720 1.1953 -1.0683 H 1 <1> 0.2017 47 H47 -2.4641 0.0143 -1.7795 H 1 <1> 0.2017 48 H48 -3.9233 -1.6562 -0.6652 H 1 <1> 0.0844 49 H49 -5.0010 -0.2506 -0.3367 H 1 <1> 0.0844 50 H50 -4.8512 0.2554 -2.8619 H 1 <1> 0.0708 51 H51 -4.2753 -1.6266 -4.0943 H 1 <1> 0.2106 52 H52 -7.1693 0.5448 -2.2541 H 1 <1> 0.0720 53 H53 -7.7132 -4.3907 -2.4139 H 1 <1> 0.0716 54 H54 -5.4415 -3.3886 -2.4862 H 1 <1> 0.0697 55 H55 -10.6181 -2.3441 -2.1956 H 1 <1> 0.1956 56 H56 -9.3893 0.6183 -2.1438 H 1 <1> 0.1956 57 H57 -2.5304 0.5297 2.3475 H 1 <1> 0.0284 58 H58 -3.2463 1.7444 1.2431 H 1 <1> 0.0284 59 H59 -4.0698 0.1644 1.5081 H 1 <1> 0.0284 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 5 ar 11 8 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 20 21 1 22 21 22 1 23 21 23 1 24 23 24 ar 25 24 25 ar 26 25 26 ar 27 26 27 ar 28 27 28 ar 29 28 23 ar 30 26 29 1 31 25 30 1 32 18 31 1 33 6 32 1 34 7 33 1 35 9 34 1 36 10 35 1 37 11 36 1 38 14 37 1 39 14 38 1 40 15 39 1 41 15 40 1 42 16 41 1 43 16 42 1 44 17 43 1 45 17 44 1 46 18 45 1 47 19 46 1 48 19 47 1 49 20 48 1 50 20 49 1 51 21 50 1 52 22 51 1 53 24 52 1 54 27 53 1 55 28 54 1 56 29 55 1 57 30 56 1 58 31 57 1 59 31 58 1 60 31 59 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 11 12 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:16 2004 @MOLECULE 11 12 1 24 25 1 0 0 SMALL GASTEIGER @ATOM 1 S1 2.0222 -1.8155 -1.6557 S.3 1 <1> -0.0793 2 C2 3.3888 -1.1030 -0.7853 C.2 1 <1> 0.0509 3 N3 2.8475 -0.2323 0.0462 N.2 1 <1> -0.2724 4 C4 1.4537 -0.1016 0.0331 C.2 1 <1> 0.0455 5 C5 0.7743 -0.8736 -0.8260 C.2 1 <1> 0.0245 6 C6 -0.7304 -0.8377 -0.9474 C.3 1 <1> 0.0288 7 C7 -1.4176 -0.1244 0.2318 C.3 1 <1> -0.0164 8 C8 -0.6820 1.1816 0.5852 C.3 1 <1> -0.0021 9 C9 0.7800 0.8791 0.9629 C.3 1 <1> -0.0006 10 N10 -2.8195 0.1639 -0.1038 N.4 1 <1> 0.2273 11 C11 -3.5292 0.6148 1.1019 C.3 1 <1> -0.0446 12 H12 4.4461 -1.3329 -0.9089 H 1 <1> 0.1031 13 H13 -1.0007 -0.3037 -1.8703 H 1 <1> 0.0391 14 H14 -1.1093 -1.8696 -0.9865 H 1 <1> 0.0391 15 H15 -1.4069 -0.7896 1.1078 H 1 <1> 0.0855 16 H16 -0.6901 1.8576 -0.2825 H 1 <1> 0.0326 17 H17 -1.1754 1.6645 1.4415 H 1 <1> 0.0326 18 H18 1.3541 1.8170 0.9370 H 1 <1> 0.0354 19 H19 0.8033 0.4529 1.9767 H 1 <1> 0.0354 20 H20 -2.8617 0.8927 -0.7989 H 1 <1> 0.2014 21 H21 -3.2659 -0.6698 -0.4525 H 1 <1> 0.2014 22 H22 -4.5766 0.8282 0.8422 H 1 <1> 0.0777 23 H23 -3.5038 -0.1733 1.8689 H 1 <1> 0.0777 24 H24 -3.0627 1.5319 1.4909 H 1 <1> 0.0777 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 4 1 11 7 10 1 12 10 11 1 13 2 12 1 14 6 13 1 15 6 14 1 16 7 15 1 17 8 16 1 18 8 17 1 19 9 18 1 20 9 19 1 21 10 20 1 22 10 21 1 23 11 22 1 24 11 23 1 25 11 24 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 28 30 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:16 2004 @MOLECULE 28 30 1 61 63 1 0 0 SMALL GASTEIGER @ATOM 1 O1 6.2497 -0.9607 0.5021 O.3 1 <1> -0.3553 2 C2 7.6378 -0.6906 0.2894 C.3 1 <1> 0.0788 3 C3 8.4507 -1.9055 0.6680 C.2 1 <1> 0.0662 4 O4 7.8901 -2.9208 1.0464 O.co2 1 <1> -0.5444 5 O5 9.7679 -1.8689 0.5895 O.co2 1 <1> -0.5444 6 C6 5.3517 0.0387 0.2342 C.ar 1 <1> 0.0723 7 C7 3.9824 -0.1805 0.4272 C.ar 1 <1> -0.0105 8 C8 3.0647 0.8407 0.1534 C.ar 1 <1> -0.0348 9 C9 3.5162 2.0810 -0.3133 C.ar 1 <1> -0.0512 10 C10 4.8854 2.3002 -0.5062 C.ar 1 <1> -0.0524 11 C11 5.8031 1.2790 -0.2325 C.ar 1 <1> -0.0279 12 C12 1.5787 0.6534 0.3454 C.3 1 <1> -0.0216 13 C13 1.1595 -0.8215 0.4883 C.3 1 <1> -0.0282 14 C14 2.1006 -1.5544 1.4624 C.3 1 <1> -0.0307 15 C15 1.3846 -2.8792 1.7843 C.3 1 <1> -0.0231 16 C16 -0.1119 -2.5158 1.7702 C.3 1 <1> 0.0586 17 C17 -0.2541 -1.2183 0.9531 C.3 1 <1> -0.0115 18 C18 -1.1529 -1.4604 -0.2587 C.3 1 <1> -0.0453 19 C19 -2.3050 -0.4567 -0.2470 C.3 1 <1> -0.0265 20 C20 -3.2267 -0.7255 -1.4356 C.3 1 <1> 0.0553 21 O21 -2.4801 -0.6216 -2.6508 O.3 1 <1> -0.3918 22 C22 -4.3591 0.3004 -1.4442 C.3 1 <1> -0.0269 23 C23 -5.4611 -0.1654 -2.3946 C.3 1 <1> -0.0507 24 C24 -6.6879 0.7307 -2.2302 C.3 1 <1> -0.0532 25 C25 -7.8050 0.2384 -3.1491 C.3 1 <1> -0.0559 26 C26 -9.0150 1.1589 -3.0170 C.3 1 <1> -0.0653 27 O27 -0.8410 -3.5605 1.1207 O.3 1 <1> -0.3915 28 C28 3.5462 -1.5350 0.9320 C.3 1 <1> -0.0198 29 H29 7.8147 -0.4604 -0.7715 H 1 <1> 0.0571 30 H30 7.9529 0.1576 0.9148 H 1 <1> 0.0571 31 H31 2.8056 2.8717 -0.5253 H 1 <1> 0.0658 32 H32 5.2350 3.2606 -0.8675 H 1 <1> 0.0656 33 H33 6.8633 1.4487 -0.3820 H 1 <1> 0.0678 34 H34 1.2694 1.1822 1.2590 H 1 <1> 0.0321 35 H35 1.0528 1.0709 -0.5259 H 1 <1> 0.0321 36 H36 1.2730 -1.2586 -0.5147 H 1 <1> 0.0311 37 H37 2.1476 -0.9867 2.4034 H 1 <1> 0.0308 38 H38 1.5973 -3.6400 1.0189 H 1 <1> 0.0293 39 H39 1.6743 -3.2545 2.7768 H 1 <1> 0.0293 40 H40 -0.4952 -2.3823 2.7926 H 1 <1> 0.0596 41 H41 -0.6961 -0.4210 1.5687 H 1 <1> 0.0328 42 H42 -0.5744 -1.3275 -1.1847 H 1 <1> 0.0270 43 H43 -1.5673 -2.4785 -0.2183 H 1 <1> 0.0270 44 H44 -2.8829 -0.5630 0.6828 H 1 <1> 0.0290 45 H45 -1.9092 0.5664 -0.3277 H 1 <1> 0.0290 46 H46 -3.6627 -1.7317 -1.3500 H 1 <1> 0.0593 47 H47 -3.0591 -0.7898 -3.3849 H 1 <1> 0.2098 48 H48 -4.7799 0.4000 -0.4328 H 1 <1> 0.0290 49 H49 -3.9787 1.2730 -1.7896 H 1 <1> 0.0290 50 H50 -5.1091 -0.0997 -3.4346 H 1 <1> 0.0266 51 H51 -5.7433 -1.2021 -2.1589 H 1 <1> 0.0266 52 H52 -7.0407 0.6928 -1.1890 H 1 <1> 0.0265 53 H53 -6.4331 1.7655 -2.5024 H 1 <1> 0.0265 54 H54 -7.4611 0.2502 -4.1938 H 1 <1> 0.0263 55 H55 -8.1008 -0.7817 -2.8632 H 1 <1> 0.0263 56 H56 -9.8140 0.7977 -3.6812 H 1 <1> 0.0230 57 H57 -9.3808 1.1511 -1.9797 H 1 <1> 0.0230 58 H58 -8.7410 2.1830 -3.3103 H 1 <1> 0.0230 59 H59 -0.7522 -4.3600 1.6260 H 1 <1> 0.2098 60 H60 4.2268 -1.8277 1.7450 H 1 <1> 0.0322 61 H61 3.6285 -2.2485 0.0989 H 1 <1> 0.0322 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 1 6 1 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 11 ar 11 11 6 ar 12 8 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 13 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 20 22 1 24 22 23 1 25 23 24 1 26 24 25 1 27 25 26 1 28 16 27 1 29 14 28 1 30 28 7 1 31 2 29 1 32 2 30 1 33 9 31 1 34 10 32 1 35 11 33 1 36 12 34 1 37 12 35 1 38 13 36 1 39 14 37 1 40 15 38 1 41 15 39 1 42 16 40 1 43 17 41 1 44 18 42 1 45 18 43 1 46 19 44 1 47 19 45 1 48 20 46 1 49 21 47 1 50 22 48 1 51 22 49 1 52 23 50 1 53 23 51 1 54 24 52 1 55 24 53 1 56 25 54 1 57 25 55 1 58 26 56 1 59 26 57 1 60 26 58 1 61 27 59 1 62 28 60 1 63 28 61 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 15 15 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:16 2004 @MOLECULE 15 15 1 35 35 1 0 0 SMALL GASTEIGER @ATOM 1 O1 0.4019 3.0677 0.2126 O.3 1 <1> -0.3752 2 C2 1.6511 2.6538 -0.3470 C.3 1 <1> 0.0711 3 C3 2.5089 1.7808 0.5876 C.3 1 <1> 0.0711 4 O4 3.0320 0.6005 -0.0273 O.3 1 <1> -0.3752 5 C5 2.9210 -0.5820 0.7691 C.3 1 <1> 0.0711 6 C6 2.3654 -1.8041 0.0144 C.3 1 <1> 0.0711 7 O7 1.3430 -2.5151 0.7173 O.3 1 <1> -0.3752 8 C8 0.2041 -2.8455 -0.0818 C.3 1 <1> 0.0711 9 C9 -1.1576 -2.6193 0.6008 C.3 1 <1> 0.0711 10 O10 -2.0578 -1.8090 -0.1594 O.3 1 <1> -0.3752 11 C11 -2.7120 -0.7853 0.5949 C.3 1 <1> 0.0711 12 C12 -3.4142 0.2891 -0.2562 C.3 1 <1> 0.0711 13 O13 -2.5280 1.2069 -0.9019 O.3 1 <1> -0.3752 14 C14 -1.9067 2.1550 -0.0302 C.3 1 <1> 0.0711 15 C15 -0.7208 2.9100 -0.6590 C.3 1 <1> 0.0711 16 H16 1.4513 2.0702 -1.2577 H 1 <1> 0.0583 17 H17 2.2376 3.5501 -0.5971 H 1 <1> 0.0583 18 H18 3.3615 2.3784 0.9424 H 1 <1> 0.0583 19 H19 1.8902 1.4666 1.4410 H 1 <1> 0.0583 20 H20 3.9201 -0.8476 1.1448 H 1 <1> 0.0583 21 H21 2.2459 -0.3754 1.6126 H 1 <1> 0.0583 22 H22 1.9386 -1.4631 -0.9403 H 1 <1> 0.0583 23 H23 3.1911 -2.5061 -0.1734 H 1 <1> 0.0583 24 H24 0.2251 -2.2261 -0.9906 H 1 <1> 0.0583 25 H25 0.2655 -3.9100 -0.3519 H 1 <1> 0.0583 26 H26 -1.6386 -3.5953 0.7617 H 1 <1> 0.0583 27 H27 -0.9901 -2.1199 1.5665 H 1 <1> 0.0583 28 H28 -3.4751 -1.2546 1.2332 H 1 <1> 0.0583 29 H29 -1.9620 -0.2771 1.2188 H 1 <1> 0.0583 30 H30 -4.0016 -0.2129 -1.0391 H 1 <1> 0.0583 31 H31 -4.0802 0.8728 0.3962 H 1 <1> 0.0583 32 H32 -2.6570 2.9016 0.2691 H 1 <1> 0.0583 33 H33 -1.5317 1.6237 0.8569 H 1 <1> 0.0583 34 H34 -0.3804 2.3546 -1.5453 H 1 <1> 0.0583 35 H35 -1.0594 3.9144 -0.9530 H 1 <1> 0.0583 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 1 1 16 2 16 1 17 2 17 1 18 3 18 1 19 3 19 1 20 5 20 1 21 5 21 1 22 6 22 1 23 6 23 1 24 8 24 1 25 8 25 1 26 9 26 1 27 9 27 1 28 11 28 1 29 11 29 1 30 12 30 1 31 12 31 1 32 14 32 1 33 14 33 1 34 15 34 1 35 15 35 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 25 28 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:16 2004 @MOLECULE 25 28 1 52 55 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -4.6310 -0.6707 0.5859 N.4 1 <1> 0.2399 2 C2 -5.0135 -0.7996 -0.8276 C.3 1 <1> -0.0078 3 C3 -5.8976 -2.0377 -1.0610 C.3 1 <1> 0.0878 4 O4 -7.0417 -2.0186 -0.2033 O.3 1 <1> -0.3693 5 C5 -6.6719 -1.9548 1.1766 C.3 1 <1> 0.0878 6 C6 -5.8060 -0.7150 1.4682 C.3 1 <1> -0.0078 7 C7 -3.9155 0.5977 0.7863 C.3 1 <1> -0.0104 8 C8 -2.5732 0.5457 0.0580 C.3 1 <1> 0.0820 9 O9 -1.6694 1.4779 0.6573 O.3 1 <1> -0.3575 10 C10 -0.3936 1.5455 0.1627 C.ar 1 <1> 0.0624 11 C11 0.5222 2.4520 0.7100 C.ar 1 <1> -0.0320 12 C12 1.8260 2.5211 0.2046 C.ar 1 <1> -0.0289 13 C13 2.2140 1.6837 -0.8481 C.ar 1 <1> 0.0729 14 C14 1.2982 0.7772 -1.3954 C.ar 1 <1> -0.0289 15 C15 -0.0056 0.7081 -0.8900 C.ar 1 <1> -0.0320 16 N16 3.5317 1.7535 -1.3589 N.am 1 <1> -0.2149 17 C17 4.5601 0.9809 -0.9172 C.2 1 <1> 0.0401 18 C18 5.6999 1.2481 -1.5692 C.2 1 <1> -0.0410 19 C19 6.9998 0.5364 -1.2800 C.3 1 <1> -0.0314 20 C20 6.9764 -0.2378 0.0511 C.3 1 <1> -0.0495 21 C21 5.6610 -1.0228 0.2093 C.3 1 <1> -0.0482 22 C22 4.4603 -0.0592 0.1729 C.3 1 <1> -0.0116 23 C23 5.3807 2.3353 -2.5673 C.3 1 <1> 0.0542 24 C24 3.9104 2.5825 -2.3276 C.2 1 <1> 0.2272 25 O25 3.1989 3.3952 -2.9159 O.2 1 <1> -0.3257 26 H26 -4.0096 -1.4265 0.8282 H 1 <1> 0.2036 27 H27 -5.5783 0.0929 -1.1348 H 1 <1> 0.0837 28 H28 -4.1070 -0.8998 -1.4425 H 1 <1> 0.0837 29 H29 -6.2440 -2.0489 -2.1049 H 1 <1> 0.0613 30 H30 -5.3172 -2.9476 -0.8486 H 1 <1> 0.0613 31 H31 -7.5797 -1.8978 1.7951 H 1 <1> 0.0613 32 H32 -6.0937 -2.8524 1.4410 H 1 <1> 0.0613 33 H33 -6.4016 0.1946 1.3014 H 1 <1> 0.0837 34 H34 -5.4577 -0.7492 2.5110 H 1 <1> 0.0837 35 H35 -4.5094 1.4293 0.3793 H 1 <1> 0.0834 36 H36 -3.7325 0.7573 1.8591 H 1 <1> 0.0834 37 H37 -2.1456 -0.4648 0.1355 H 1 <1> 0.0579 38 H38 -2.7120 0.8141 -0.9996 H 1 <1> 0.0579 39 H39 0.2218 3.1004 1.5251 H 1 <1> 0.0645 40 H40 2.5351 3.2230 0.6284 H 1 <1> 0.0648 41 H41 1.5986 0.1288 -2.2105 H 1 <1> 0.0648 42 H42 -0.7147 0.0062 -1.3138 H 1 <1> 0.0645 43 H43 7.2014 -0.1822 -2.0880 H 1 <1> 0.0305 44 H44 7.8098 1.2787 -1.2276 H 1 <1> 0.0305 45 H45 7.8135 -0.9509 0.0748 H 1 <1> 0.0268 46 H46 7.0632 0.4704 0.8883 H 1 <1> 0.0268 47 H47 5.5594 -1.7444 -0.6146 H 1 <1> 0.0268 48 H48 5.6597 -1.5520 1.1736 H 1 <1> 0.0268 49 H49 3.5426 -0.6410 0.0020 H 1 <1> 0.0317 50 H50 4.3970 0.4665 1.1370 H 1 <1> 0.0317 51 H51 5.9632 3.2472 -2.3695 H 1 <1> 0.0430 52 H52 5.5524 1.9972 -3.5998 H 1 <1> 0.0430 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 1 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 10 ar 17 13 16 1 18 16 17 1 19 17 18 2 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 17 1 25 18 23 1 26 23 24 1 27 24 16 1 28 24 25 2 29 1 26 1 30 2 27 1 31 2 28 1 32 3 29 1 33 3 30 1 34 5 31 1 35 5 32 1 36 6 33 1 37 6 34 1 38 7 35 1 39 7 36 1 40 8 37 1 41 8 38 1 42 11 39 1 43 12 40 1 44 14 41 1 45 15 42 1 46 19 43 1 47 19 44 1 48 20 45 1 49 20 46 1 50 21 47 1 51 21 48 1 52 22 49 1 53 22 50 1 54 23 51 1 55 23 52 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 23 24 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:16 2004 @MOLECULE 23 24 1 49 50 1 0 0 SMALL GASTEIGER @ATOM 1 N1 9.1558 -2.7622 -2.8059 N.pl3 1 <1> -0.3436 2 C2 8.1260 -2.0978 -2.1248 C.ar 1 <1> 0.0374 3 C3 8.4335 -1.1927 -1.1019 C.ar 1 <1> -0.0377 4 C4 7.4052 -0.5293 -0.4218 C.ar 1 <1> -0.0361 5 C5 6.0695 -0.7710 -0.7645 C.ar 1 <1> 0.0585 6 C6 5.7621 -1.6761 -1.7874 C.ar 1 <1> -0.0361 7 C7 6.7903 -2.3395 -2.4675 C.ar 1 <1> -0.0377 8 O8 5.0633 -0.1218 -0.0990 O.3 1 <1> -0.3643 9 C9 3.7142 -0.4087 -0.4768 C.3 1 <1> 0.0417 10 C10 2.7577 0.4098 0.3892 C.3 1 <1> -0.0322 11 C11 1.3155 0.0696 0.0164 C.3 1 <1> -0.0513 12 C12 0.3594 0.9207 0.8509 C.3 1 <1> -0.0529 13 C13 -1.0830 0.5487 0.5105 C.3 1 <1> -0.0513 14 C14 -2.0392 1.4309 1.3117 C.3 1 <1> -0.0322 15 C15 -3.4811 1.0286 1.0053 C.3 1 <1> 0.0417 16 O16 -4.3768 1.8819 1.7225 O.3 1 <1> -0.3643 17 C17 -5.7225 1.6771 1.5679 C.ar 1 <1> 0.0585 18 C18 -6.1832 0.6503 0.7352 C.ar 1 <1> -0.0361 19 C19 -7.5584 0.4410 0.5771 C.ar 1 <1> -0.0377 20 C20 -8.4730 1.2586 1.2518 C.ar 1 <1> 0.0374 21 C21 -8.0123 2.2854 2.0845 C.ar 1 <1> -0.0377 22 C22 -6.6371 2.4947 2.2425 C.ar 1 <1> -0.0361 23 N23 -9.8502 1.0491 1.0935 N.pl3 1 <1> -0.3436 24 H24 10.1385 -2.5843 -2.5537 H 1 <1> 0.1681 25 H25 8.9296 -3.4281 -3.5584 H 1 <1> 0.1681 26 H26 9.4677 -1.0056 -0.8365 H 1 <1> 0.0625 27 H27 7.6432 0.1715 0.3702 H 1 <1> 0.0625 28 H28 4.7279 -1.8632 -2.0528 H 1 <1> 0.0625 29 H29 6.5522 -3.0403 -3.2595 H 1 <1> 0.0625 30 H30 3.5572 -0.1404 -1.5319 H 1 <1> 0.0525 31 H31 3.5041 -1.4779 -0.3265 H 1 <1> 0.0525 32 H32 2.9172 0.1695 1.4507 H 1 <1> 0.0284 33 H33 2.9258 1.4833 0.2184 H 1 <1> 0.0284 34 H34 1.1452 0.2837 -1.0490 H 1 <1> 0.0266 35 H35 1.1179 -0.9928 0.2217 H 1 <1> 0.0266 36 H36 0.5319 0.7347 1.9212 H 1 <1> 0.0265 37 H37 0.5149 1.9860 0.6255 H 1 <1> 0.0265 38 H38 -1.2661 0.7081 -0.5623 H 1 <1> 0.0266 39 H39 -1.2679 -0.5041 0.7702 H 1 <1> 0.0266 40 H40 -1.8542 1.3000 2.3880 H 1 <1> 0.0284 41 H41 -1.8967 2.4852 1.0322 H 1 <1> 0.0284 42 H42 -3.6764 1.1326 -0.0722 H 1 <1> 0.0525 43 H43 -3.6528 -0.0117 1.3188 H 1 <1> 0.0525 44 H44 -5.4751 0.0173 0.2128 H 1 <1> 0.0625 45 H45 -7.9151 -0.3541 -0.0677 H 1 <1> 0.0625 46 H46 -8.7204 2.9184 2.6069 H 1 <1> 0.0625 47 H47 -6.2804 3.2898 2.8872 H 1 <1> 0.0625 48 H48 -10.1891 0.2937 0.4809 H 1 <1> 0.1681 49 H49 -10.5230 1.6506 1.5898 H 1 <1> 0.1681 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 20 21 ar 22 21 22 ar 23 22 17 ar 24 20 23 1 25 1 24 1 26 1 25 1 27 3 26 1 28 4 27 1 29 6 28 1 30 7 29 1 31 9 30 1 32 9 31 1 33 10 32 1 34 10 33 1 35 11 34 1 36 11 35 1 37 12 36 1 38 12 37 1 39 13 38 1 40 13 39 1 41 14 40 1 42 14 41 1 43 15 42 1 44 15 43 1 45 18 44 1 46 19 45 1 47 21 46 1 48 22 47 1 49 23 48 1 50 23 49 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 18 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:16 2004 @MOLECULE 18 19 1 36 37 1 0 0 SMALL GASTEIGER @ATOM 1 N1 3.7562 -0.1322 1.1900 N.2 1 <1> -0.2106 2 C2 3.9560 0.9575 1.9003 C.2 1 <1> 0.2085 3 N3 4.9170 1.6999 1.2879 N.pl3 1 <1> -0.1997 4 C4 5.3026 1.0256 0.1716 C.2 1 <1> 0.1273 5 C5 4.5854 -0.1048 0.1124 C.2 1 <1> 0.1468 6 C6 5.4424 2.9934 1.7481 C.3 1 <1> 0.0479 7 C7 2.7973 -1.2000 1.5081 C.3 1 <1> 0.0755 8 C8 1.4630 -0.9068 0.8238 C.3 1 <1> 0.0030 9 C9 0.4691 -2.0215 1.1470 C.3 1 <1> 0.0783 10 N10 -0.8165 -1.7364 0.4936 N.ar 1 <1> -0.2174 11 C11 -1.7685 -0.9795 1.1520 C.ar 1 <1> 0.1370 12 C12 -2.9960 -0.7024 0.5384 C.ar 1 <1> 0.0542 13 C13 -3.2555 -1.1954 -0.7460 C.ar 1 <1> 0.0633 14 C14 -2.2867 -1.9607 -1.4061 C.ar 1 <1> 0.0542 15 C15 -1.0655 -2.2268 -0.7754 C.ar 1 <1> 0.1370 16 C16 -4.5498 -0.9083 -1.4039 C.2 1 <1> 0.0720 17 N17 -5.4589 -0.1806 -0.7824 N.2 1 <1> -0.1598 18 O18 -6.6833 0.0909 -1.4048 O.3 1 <1> -0.2816 19 H19 3.4394 1.2203 2.8222 H 1 <1> 0.1924 20 H20 6.0577 1.3463 -0.5446 H 1 <1> 0.1171 21 H21 4.6544 -0.8672 -0.6621 H 1 <1> 0.1754 22 H22 4.9315 3.2762 2.6803 H 1 <1> 0.0549 23 H23 6.5221 2.9122 1.9419 H 1 <1> 0.0549 24 H24 5.2548 3.7662 0.9882 H 1 <1> 0.0549 25 H25 3.1795 -2.1651 1.1442 H 1 <1> 0.0610 26 H26 2.6372 -1.2459 2.5954 H 1 <1> 0.0610 27 H27 1.0581 0.0483 1.1896 H 1 <1> 0.0317 28 H28 1.6048 -0.8612 -0.2660 H 1 <1> 0.0317 29 H29 0.8525 -2.9827 0.7742 H 1 <1> 0.0620 30 H30 0.3113 -2.0769 2.2342 H 1 <1> 0.0620 31 H31 -1.5636 -0.5996 2.1464 H 1 <1> 0.1801 32 H32 -3.7417 -0.1091 1.0552 H 1 <1> 0.1024 33 H33 -2.4812 -2.3454 -2.4007 H 1 <1> 0.1024 34 H34 -0.3128 -2.8190 -1.2832 H 1 <1> 0.1801 35 H35 -4.7521 -1.2974 -2.4007 H 1 <1> 0.1012 36 H36 -7.2147 0.6221 -0.8235 H 1 <1> 0.2390 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 2 5 5 1 1 6 3 6 1 7 1 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 10 ar 17 13 16 1 18 16 17 2 19 17 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 6 22 1 24 6 23 1 25 6 24 1 26 7 25 1 27 7 26 1 28 8 27 1 29 8 28 1 30 9 29 1 31 9 30 1 32 11 31 1 33 12 32 1 34 14 33 1 35 15 34 1 36 16 35 1 37 18 36 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 24 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:16 2004 @MOLECULE 22 24 1 44 46 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -3.7890 -2.6131 2.0664 N.4 1 <1> 0.5016 2 O2 -4.3547 -3.4608 1.1810 O.3 1 <1> -0.2470 3 C3 -3.3962 -1.3514 1.3673 C.3 1 <1> 0.0102 4 C4 -2.6893 -1.6941 0.0567 C.3 1 <1> -0.0130 5 C5 -2.5028 -0.4368 -0.7584 C.2 1 <1> -0.0310 6 C6 -3.3736 0.0726 -1.6404 C.2 1 <1> 0.0054 7 N7 -2.8809 1.2140 -2.1918 N.pl3 1 <1> -0.3080 8 C8 -1.6041 1.4816 -1.6437 C.ar 1 <1> 0.0512 9 C9 -1.3249 0.4588 -0.7294 C.ar 1 <1> -0.0047 10 C10 -0.1150 0.4606 -0.0250 C.ar 1 <1> -0.0572 11 C11 0.8157 1.4851 -0.2350 C.ar 1 <1> -0.0522 12 C12 0.5365 2.5079 -1.1493 C.ar 1 <1> -0.0640 13 C13 -0.6734 2.5061 -1.8537 C.ar 1 <1> -0.0416 14 C14 2.1207 1.4870 0.5247 C.3 1 <1> -0.0051 15 C15 3.0827 0.4857 -0.1129 C.3 1 <1> 0.0672 16 N16 4.3223 0.3435 0.6644 N.am 1 <1> -0.2647 17 C17 5.3589 0.6710 -0.1018 C.2 1 <1> 0.3344 18 O18 4.9992 1.0349 -1.3511 O.3 1 <1> -0.3013 19 C19 3.5780 0.9612 -1.4914 C.3 1 <1> 0.0754 20 O20 6.5158 0.6452 0.2846 O.2 1 <1> -0.2946 21 C21 -2.5753 -3.2514 2.6619 C.3 1 <1> -0.0047 22 C22 -4.7690 -2.2978 3.1505 C.3 1 <1> -0.0047 23 H23 -4.6016 -4.2597 1.6320 H 1 <1> 0.3654 24 H24 -4.2926 -0.7547 1.1428 H 1 <1> 0.0481 25 H25 -2.7091 -0.7720 2.0014 H 1 <1> 0.0481 26 H26 -1.7022 -2.1308 0.2684 H 1 <1> 0.0324 27 H27 -3.2981 -2.4055 -0.5205 H 1 <1> 0.0324 28 H28 -4.3406 -0.3661 -1.8819 H 1 <1> 0.0718 29 H29 -3.3609 1.7919 -2.8965 H 1 <1> 0.1869 30 H30 0.1012 -0.3313 0.6830 H 1 <1> 0.0584 31 H31 1.2571 3.3012 -1.3118 H 1 <1> 0.0578 32 H32 -0.8896 3.2980 -2.5617 H 1 <1> 0.0599 33 H33 2.5730 2.4890 0.4867 H 1 <1> 0.0330 34 H34 1.9441 1.1947 1.5703 H 1 <1> 0.0330 35 H35 2.5749 -0.4845 -0.2170 H 1 <1> 0.0580 36 H36 4.3774 0.0475 1.6180 H 1 <1> 0.1857 37 H37 3.1523 1.9476 -1.7275 H 1 <1> 0.0560 38 H38 3.2944 0.2349 -2.2672 H 1 <1> 0.0560 39 H39 -2.1208 -2.5546 3.3816 H 1 <1> 0.0442 40 H40 -2.8572 -4.1757 3.1874 H 1 <1> 0.0442 41 H41 -1.8443 -3.4773 1.8716 H 1 <1> 0.0442 42 H42 -4.3005 -1.6071 3.8670 H 1 <1> 0.0442 43 H43 -5.6612 -1.8181 2.7218 H 1 <1> 0.0442 44 H44 -5.0555 -3.2201 3.6770 H 1 <1> 0.0442 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 6 7 1 7 7 8 1 8 8 9 ar 9 9 5 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 8 ar 15 11 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 15 1 22 17 20 2 23 1 21 1 24 1 22 1 25 2 23 1 26 3 24 1 27 3 25 1 28 4 26 1 29 4 27 1 30 6 28 1 31 7 29 1 32 10 30 1 33 12 31 1 34 13 32 1 35 14 33 1 36 14 34 1 37 15 35 1 38 16 36 1 39 19 37 1 40 19 38 1 41 21 39 1 42 21 40 1 43 21 41 1 44 22 42 1 45 22 43 1 46 22 44 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 28 30 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:16 2004 @MOLECULE 28 30 1 48 50 1 0 0 SMALL GASTEIGER @ATOM 1 C1 -2.2279 -2.9691 1.1906 C.3 1 <1> -0.0381 2 C2 -3.3955 -1.8870 0.4882 C.ar 1 <1> -0.0346 3 C3 -4.6418 -1.7088 1.1004 C.ar 1 <1> -0.0451 4 C4 -5.5813 -0.8382 0.5352 C.ar 1 <1> -0.0569 5 C5 -5.2744 -0.1459 -0.6423 C.ar 1 <1> -0.0591 6 C6 -4.0281 -0.3241 -1.2546 C.ar 1 <1> -0.0485 7 C7 -3.0886 -1.1947 -0.6893 C.ar 1 <1> 0.0156 8 C8 -1.7710 -1.3831 -1.3366 C.2 1 <1> 0.1218 9 N9 -0.7392 -0.6389 -0.9816 N.2 1 <1> -0.1980 10 N10 0.5444 -0.8370 -1.6263 N.pl3 1 <1> -0.1691 11 C11 0.6816 -1.7854 -2.5913 C.2 1 <1> 0.2070 12 N12 -0.3271 -2.5473 -2.9715 N.2 1 <1> -0.2268 13 C13 -1.5927 -2.4076 -2.3896 C.2 1 <1> 0.1582 14 N14 -2.6009 -3.1698 -2.7704 N.2 1 <1> -0.2879 15 N15 1.8947 -1.9540 -3.1825 N.pl3 1 <1> -0.3207 16 C16 1.6976 -0.0127 -1.2367 C.3 1 <1> 0.1931 17 O17 2.8646 -0.8309 -1.1209 O.3 1 <1> -0.3380 18 C18 3.9826 -0.0785 -0.6425 C.3 1 <1> 0.1258 19 C19 4.3654 1.0538 -1.6135 C.3 1 <1> 0.1137 20 C20 3.1503 1.9519 -1.9115 C.3 1 <1> 0.1143 21 C21 1.8975 1.1249 -2.2553 C.3 1 <1> 0.1347 22 O22 0.7508 1.9791 -2.2369 O.3 1 <1> -0.3840 23 O23 3.4610 2.8119 -3.0109 O.3 1 <1> -0.3864 24 O24 5.4021 1.8452 -1.0273 O.3 1 <1> -0.3863 25 C25 5.1645 -0.9934 -0.4274 C.2 1 <1> 0.0748 26 O26 5.6625 -1.5795 -1.3745 O.co2 1 <1> -0.5437 27 O27 5.6588 -1.1591 0.7852 O.co2 1 <1> -0.5437 28 C28 -5.0232 -2.5693 2.5638 C.3 1 <1> -0.0389 29 H29 -2.6537 -3.4123 2.1029 H 1 <1> 0.0279 30 H30 -1.9872 -3.7737 0.4802 H 1 <1> 0.0279 31 H31 -1.3145 -2.4157 1.4540 H 1 <1> 0.0279 32 H32 -6.5463 -0.7002 1.0093 H 1 <1> 0.0629 33 H33 -6.0018 0.5282 -1.0800 H 1 <1> 0.0627 34 H34 -3.7905 0.2120 -2.1663 H 1 <1> 0.0635 35 H35 -3.5068 -3.0581 -2.3426 H 1 <1> 0.1696 36 H36 2.0158 -2.6678 -3.9151 H 1 <1> 0.1664 37 H37 2.6923 -1.3679 -2.8976 H 1 <1> 0.1664 38 H38 1.4937 0.4496 -0.2596 H 1 <1> 0.0945 39 H39 3.7179 0.3655 0.3284 H 1 <1> 0.0669 40 H40 4.7407 0.6208 -2.5524 H 1 <1> 0.0648 41 H41 2.9390 2.5749 -1.0299 H 1 <1> 0.0648 42 H42 2.0040 0.6997 -3.2641 H 1 <1> 0.0672 43 H43 0.8769 2.6797 -2.8660 H 1 <1> 0.2101 44 H44 4.2340 3.3209 -2.7966 H 1 <1> 0.2100 45 H45 6.1501 1.2888 -0.8446 H 1 <1> 0.2100 46 H46 -4.1642 -3.1963 2.8448 H 1 <1> 0.0279 47 H47 -5.2270 -1.8561 3.3761 H 1 <1> 0.0279 48 H48 -5.8996 -3.2141 2.4022 H 1 <1> 0.0279 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 1 9 8 9 2 10 9 10 1 11 10 11 1 12 11 12 2 13 12 13 1 14 13 8 1 15 13 14 2 16 11 15 1 17 10 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 16 1 24 21 22 1 25 20 23 1 26 19 24 1 27 18 25 1 28 25 26 1 29 25 27 1 30 3 28 1 31 1 29 1 32 1 30 1 33 1 31 1 34 4 32 1 35 5 33 1 36 6 34 1 37 14 35 1 38 15 36 1 39 15 37 1 40 16 38 1 41 18 39 1 42 19 40 1 43 20 41 1 44 21 42 1 45 22 43 1 46 23 44 1 47 24 45 1 48 28 46 1 49 28 47 1 50 28 48 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 38 44 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:16 2004 @MOLECULE 38 44 1 57 63 1 0 0 SMALL GASTEIGER @ATOM 1 N1 6.5522 -0.9489 -0.2094 N.am 1 <1> -0.2511 2 C2 7.5006 0.1452 -0.4635 C.3 1 <1> 0.0553 3 C3 8.3214 -0.3427 -1.6717 C.3 1 <1> 0.0705 4 O4 7.5348 -1.3764 -2.2698 O.3 1 <1> -0.3500 5 C5 6.8831 -2.0133 -1.1677 C.3 1 <1> 0.1542 6 C6 5.7270 -2.7132 -1.9061 C.3 1 <1> 0.0261 7 C7 4.3384 -2.2272 -1.5661 C.ar 1 <1> -0.0190 8 C8 4.1410 -1.2019 -0.6334 C.ar 1 <1> 0.0760 9 C9 2.8441 -0.7679 -0.3343 C.ar 1 <1> 0.0883 10 C10 1.7445 -1.3591 -0.9677 C.ar 1 <1> 0.0347 11 C11 1.9418 -2.3844 -1.9004 C.ar 1 <1> -0.0039 12 C12 3.2388 -2.8185 -2.1995 C.ar 1 <1> -0.0416 13 C13 0.8422 -2.9757 -2.5338 C.ar 1 <1> -0.0448 14 C14 -0.4547 -2.5417 -2.2346 C.ar 1 <1> -0.0382 15 C15 -0.6521 -1.5164 -1.3020 C.ar 1 <1> 0.0565 16 C16 0.4475 -0.9251 -0.6685 C.ar 1 <1> 0.0642 17 C17 0.2658 0.1604 0.3210 C.2 1 <1> 0.1975 18 C18 -1.1146 0.6021 0.6207 C.2 1 <1> 0.1387 19 C19 -2.1730 0.0420 0.0194 C.2 1 <1> 0.1593 20 O20 -3.4734 0.4555 0.2993 O.3 1 <1> -0.3085 21 C21 -3.7256 1.4712 1.2187 C.ar 1 <1> 0.1010 22 C22 -2.6781 2.1105 1.8925 C.ar 1 <1> 0.0811 23 C23 -2.9558 3.1288 2.8123 C.ar 1 <1> 0.0045 24 C24 -4.2809 3.5077 3.0583 C.ar 1 <1> 0.1080 25 C25 -5.3284 2.8683 2.3844 C.ar 1 <1> 0.1115 26 C26 -5.0507 1.8500 1.4646 C.ar 1 <1> 0.0148 27 O27 -6.6251 3.2391 2.6251 O.3 1 <1> -0.3543 28 C28 -7.6607 2.5656 1.9047 C.3 1 <1> 0.0333 29 O29 -4.5527 4.5041 3.9584 O.3 1 <1> -0.3668 30 C30 -1.2879 1.6880 1.6113 C.2 1 <1> 0.2038 31 O31 -0.3265 2.2120 2.1717 O.2 1 <1> -0.3322 32 C32 -2.0158 -1.0446 -0.9731 C.2 1 <1> 0.2094 33 O33 -2.9999 -1.5460 -1.5144 O.2 1 <1> -0.3313 34 O34 1.2323 0.6794 0.8772 O.2 1 <1> -0.3342 35 O35 2.6509 0.2355 0.5784 O.3 1 <1> -0.3733 36 C36 5.3005 -0.5740 0.0386 C.2 1 <1> 0.2327 37 O37 5.0998 0.3248 0.8540 O.2 1 <1> -0.3336 38 C38 7.7181 -3.0917 -0.4831 C.3 1 <1> -0.0139 39 H39 6.9728 1.0772 -0.7140 H 1 <1> 0.0540 40 H40 8.1591 0.3082 0.4024 H 1 <1> 0.0540 41 H41 8.4790 0.4729 -2.3927 H 1 <1> 0.0581 42 H42 9.2907 -0.7494 -1.3477 H 1 <1> 0.0581 43 H43 5.8692 -2.5650 -2.9867 H 1 <1> 0.0368 44 H44 5.7651 -3.7861 -1.6664 H 1 <1> 0.0368 45 H45 3.3916 -3.6125 -2.9215 H 1 <1> 0.0668 46 H46 0.9950 -3.7696 -3.2559 H 1 <1> 0.0666 47 H47 -1.3061 -2.9996 -2.7251 H 1 <1> 0.0670 48 H48 -2.1448 3.6239 3.3340 H 1 <1> 0.0768 49 H49 -5.8617 1.3549 0.9429 H 1 <1> 0.0779 50 H50 -8.6345 2.9762 2.2098 H 1 <1> 0.0493 51 H51 -7.5287 2.7222 0.8240 H 1 <1> 0.0493 52 H52 -7.6381 1.4899 2.1333 H 1 <1> 0.0493 53 H53 -3.7352 4.8256 4.3201 H 1 <1> 0.1968 54 H54 3.4950 0.5203 0.9083 H 1 <1> 0.1945 55 H55 7.1374 -3.5215 0.3464 H 1 <1> 0.0278 56 H56 7.9619 -3.8891 -1.2004 H 1 <1> 0.0278 57 H57 8.6433 -2.6518 -0.0825 H 1 <1> 0.0278 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 1 1 6 5 6 1 7 6 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 7 ar 14 11 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 10 ar 19 16 17 1 20 17 18 1 21 18 19 2 22 19 20 1 23 20 21 1 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 21 ar 30 25 27 1 31 27 28 1 32 24 29 1 33 22 30 1 34 30 18 1 35 30 31 2 36 19 32 1 37 32 15 1 38 32 33 2 39 17 34 2 40 9 35 1 41 8 36 1 42 36 1 1 43 36 37 2 44 5 38 1 45 2 39 1 46 2 40 1 47 3 41 1 48 3 42 1 49 6 43 1 50 6 44 1 51 12 45 1 52 13 46 1 53 14 47 1 54 23 48 1 55 26 49 1 56 28 50 1 57 28 51 1 58 28 52 1 59 29 53 1 60 35 54 1 61 38 55 1 62 38 56 1 63 38 57 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 38 41 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:16 2004 @MOLECULE 38 41 1 59 62 1 0 0 SMALL GASTEIGER @ATOM 1 S1 5.5440 3.9622 3.2414 S.o2 1 <1> 0.0502 2 O2 6.1452 3.5299 2.0180 O.2 1 <1> -0.2048 3 O3 6.5208 4.6333 4.0415 O.2 1 <1> -0.2048 4 N4 4.2262 5.0582 2.8883 N.am 1 <1> -0.1883 5 C5 3.1183 4.6115 2.1299 C.ar 1 <1> 0.0749 6 C6 1.9205 4.2750 2.7718 C.ar 1 <1> -0.0360 7 C7 0.8243 3.8330 2.0213 C.ar 1 <1> -0.0520 8 C8 0.9260 3.7275 0.6290 C.ar 1 <1> 0.0317 9 C9 2.1238 4.0640 -0.0129 C.ar 1 <1> -0.0520 10 C10 3.2199 4.5060 0.7376 C.ar 1 <1> -0.0360 11 C11 -0.2328 3.2602 -0.1643 C.2 1 <1> 0.2199 12 O12 -0.0691 2.4445 -1.0702 O.2 1 <1> -0.3359 13 N13 -1.4510 3.7224 0.1024 N.am 1 <1> -0.2905 14 C14 -2.5981 3.2784 -0.7026 C.3 1 <1> 0.0735 15 C15 -3.8962 3.6968 -0.0137 C.3 1 <1> -0.0227 16 C16 -5.0887 3.1753 -0.8143 C.3 1 <1> -0.0145 17 C17 -6.3713 3.5730 -0.1237 C.2 1 <1> 0.0435 18 O18 -6.3330 4.2410 0.8964 O.co2 1 <1> -0.5464 19 O19 -7.5338 3.1979 -0.6238 O.co2 1 <1> -0.5464 20 C20 -2.5278 3.9122 -2.0714 C.2 1 <1> 0.0680 21 O21 -2.3810 5.1187 -2.1782 O.co2 1 <1> -0.5441 22 O22 -2.6251 3.1610 -3.1524 O.co2 1 <1> -0.5441 23 C23 4.8990 2.5024 4.1571 C.ar 1 <1> 0.1170 24 C24 4.5267 1.3470 3.4596 C.ar 1 <1> -0.0179 25 C25 4.0360 0.2362 4.1563 C.ar 1 <1> 0.0072 26 C26 3.9175 0.2809 5.5506 C.ar 1 <1> -0.0315 27 C27 4.2897 1.4363 6.2481 C.ar 1 <1> -0.0496 28 C28 4.7805 2.5470 5.5514 C.ar 1 <1> -0.0269 29 C29 3.3290 -0.9117 6.2657 C.3 1 <1> -0.0181 30 C30 2.3082 -1.6332 5.3663 C.3 1 <1> -0.0040 31 C31 2.8747 -1.9100 3.9942 C.2 1 <1> 0.0400 32 C32 3.6945 -1.0098 3.4345 C.2 1 <1> 0.0804 33 C33 4.2308 -1.3142 2.0891 C.2 1 <1> 0.2464 34 N34 3.8736 -2.4570 1.5101 N.am 1 <1> -0.2385 35 C35 3.0370 -3.3344 2.1263 C.2 1 <1> 0.1804 36 N36 2.5410 -3.0940 3.3257 N.2 1 <1> -0.2686 37 N37 2.7029 -4.4893 1.4905 N.pl3 1 <1> -0.3252 38 O38 4.9883 -0.5295 1.5204 O.2 1 <1> -0.3268 39 H39 4.2562 6.0002 3.2225 H 1 <1> 0.2276 40 H40 1.8418 4.3567 3.8499 H 1 <1> 0.0612 41 H41 -0.1032 3.5725 2.5183 H 1 <1> 0.0595 42 H42 2.2026 3.9823 -1.0910 H 1 <1> 0.0595 43 H43 4.1473 4.7666 0.2406 H 1 <1> 0.0612 44 H44 -1.5866 4.3720 0.8505 H 1 <1> 0.1788 45 H45 -2.5723 2.1848 -0.8182 H 1 <1> 0.0595 46 H46 -3.9345 3.2713 0.9999 H 1 <1> 0.0291 47 H47 -3.9544 4.7940 0.0377 H 1 <1> 0.0291 48 H48 -5.0787 3.6103 -1.8245 H 1 <1> 0.0309 49 H49 -5.0441 2.0781 -0.8780 H 1 <1> 0.0309 50 H50 4.6184 1.3125 2.3800 H 1 <1> 0.0680 51 H51 4.1979 1.4709 7.3277 H 1 <1> 0.0655 52 H52 5.0688 3.4416 6.0915 H 1 <1> 0.0673 53 H53 4.1311 -1.6189 6.5234 H 1 <1> 0.0323 54 H54 2.8164 -0.5768 7.1795 H 1 <1> 0.0323 55 H55 2.0322 -2.5931 5.8271 H 1 <1> 0.0351 56 H56 1.4149 -1.0018 5.2512 H 1 <1> 0.0351 57 H57 4.2282 -2.6760 0.6011 H 1 <1> 0.1987 58 H58 2.0703 -5.1631 1.9452 H 1 <1> 0.1654 59 H59 3.0825 -4.6902 0.5543 H 1 <1> 0.1654 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 5 ar 11 8 11 1 12 11 12 2 13 11 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 17 19 1 20 14 20 1 21 20 21 1 22 20 22 1 23 1 23 1 24 23 24 ar 25 24 25 ar 26 25 26 ar 27 26 27 ar 28 27 28 ar 29 28 23 ar 30 26 29 1 31 29 30 1 32 30 31 1 33 31 32 2 34 32 25 1 35 32 33 1 36 33 34 1 37 34 35 1 38 35 36 2 39 36 31 1 40 35 37 1 41 33 38 2 42 4 39 1 43 6 40 1 44 7 41 1 45 9 42 1 46 10 43 1 47 13 44 1 48 14 45 1 49 15 46 1 50 15 47 1 51 16 48 1 52 16 49 1 53 24 50 1 54 27 51 1 55 28 52 1 56 29 53 1 57 29 54 1 58 30 55 1 59 30 56 1 60 34 57 1 61 37 58 1 62 37 59 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 30 32 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:16 2004 @MOLECULE 30 32 1 48 50 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.2442 1.8722 1.9138 N.pl3 1 <1> -0.2146 2 C2 2.6125 1.9163 1.5559 C.ar 1 <1> 0.1824 3 N3 3.5976 1.0095 1.5017 N.ar 1 <1> -0.2234 4 C4 4.8340 1.3500 1.1131 C.ar 1 <1> 0.1035 5 N5 5.1183 2.6129 0.7671 N.ar 1 <1> -0.2251 6 C6 4.1796 3.5687 0.7989 C.ar 1 <1> 0.1817 7 C7 2.8783 3.2441 1.2005 C.ar 1 <1> 0.1457 8 N8 1.6799 3.9518 1.3522 N.2 1 <1> -0.2677 9 C9 0.7385 3.1266 1.7707 C.2 1 <1> 0.0911 10 O10 4.4910 4.8539 0.4411 O.3 1 <1> -0.3369 11 C11 5.8422 5.1387 0.0693 C.3 1 <1> 0.0372 12 C12 0.5026 0.6841 2.3600 C.3 1 <1> 0.1832 13 O13 1.4105 -0.3957 2.5935 O.3 1 <1> -0.3413 14 C14 0.6212 -1.5857 2.5182 C.3 1 <1> 0.1129 15 C15 -0.3625 -1.3359 1.3599 C.3 1 <1> 0.1135 16 C16 -0.4308 0.1975 1.2359 C.3 1 <1> 0.1459 17 O17 -1.7655 0.6712 1.4337 O.3 1 <1> -0.2920 18 C18 -2.5124 0.9366 0.3409 C.2 1 <1> 0.2550 19 O19 -2.0440 0.7699 -0.7732 O.2 1 <1> -0.2965 20 C20 -3.9274 1.4398 0.4975 C.3 1 <1> 0.0465 21 C21 -4.5347 1.6898 -0.8821 C.3 1 <1> -0.0392 22 C22 -6.0425 1.8960 -0.7452 C.3 1 <1> -0.0549 23 C23 -6.6214 2.3256 -2.0902 C.3 1 <1> -0.0652 24 O24 -1.6505 -1.8803 1.6595 O.3 1 <1> -0.3866 25 C25 1.4859 -2.8200 2.2662 C.3 1 <1> 0.0730 26 O26 0.6501 -3.9766 2.1729 O.3 1 <1> -0.3924 27 H27 -0.0754 0.8819 3.2604 H 1 <1> 0.0929 28 H28 0.0991 -1.7803 3.4527 H 1 <1> 0.0647 29 H29 0.0031 -1.7832 0.4379 H 1 <1> 0.0646 30 H30 -0.0762 0.5280 0.2618 H 1 <1> 0.0660 31 H31 5.6121 0.5961 1.0783 H 1 <1> 0.1241 32 H32 -0.2937 3.4093 1.9722 H 1 <1> 0.1028 33 H33 5.9258 6.2050 -0.1877 H 1 <1> 0.0498 34 H34 6.5168 4.9190 0.9099 H 1 <1> 0.0498 35 H35 6.1253 4.5361 -0.8062 H 1 <1> 0.0498 36 H36 -4.5347 0.6880 1.0228 H 1 <1> 0.0432 37 H37 -3.9273 2.3834 1.0627 H 1 <1> 0.0432 38 H38 -4.0909 2.5926 -1.3270 H 1 <1> 0.0275 39 H39 -4.3517 0.8222 -1.5330 H 1 <1> 0.0275 40 H40 -6.5211 0.9552 -0.4358 H 1 <1> 0.0263 41 H41 -6.2456 2.6819 -0.0029 H 1 <1> 0.0263 42 H42 -7.7064 2.4718 -1.9829 H 1 <1> 0.0230 43 H43 -6.1625 3.2724 -2.4109 H 1 <1> 0.0230 44 H44 -6.4379 1.5457 -2.8439 H 1 <1> 0.0230 45 H45 -1.5782 -2.8249 1.7300 H 1 <1> 0.2100 46 H46 2.0377 -2.7024 1.3219 H 1 <1> 0.0584 47 H47 2.1918 -2.9571 3.0985 H 1 <1> 0.0584 48 H48 1.1941 -4.7395 2.0163 H 1 <1> 0.2095 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 1 9 8 9 2 10 9 1 1 11 6 10 1 12 10 11 1 13 1 12 1 14 12 27 1 15 12 13 1 16 13 14 1 17 14 28 1 18 14 15 1 19 15 29 1 20 15 16 1 21 16 30 1 22 16 12 1 23 16 17 1 24 17 18 1 25 18 19 2 26 18 20 1 27 20 21 1 28 21 22 1 29 22 23 1 30 15 24 1 31 14 25 1 32 25 26 1 33 4 31 1 34 9 32 1 35 11 33 1 36 11 34 1 37 11 35 1 38 20 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 22 40 1 43 22 41 1 44 23 42 1 45 23 43 1 46 23 44 1 47 24 45 1 48 25 46 1 49 25 47 1 50 26 48 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 19 21 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:16 2004 @MOLECULE 19 21 1 30 32 1 0 0 SMALL GASTEIGER @ATOM 1 F1 2.0281 3.5516 2.7162 F 1 <1> -0.2316 2 C2 1.6983 2.6842 1.7357 C.ar 1 <1> 0.1092 3 C3 2.6925 1.9189 1.1146 C.ar 1 <1> -0.0240 4 C4 2.3505 1.0194 0.0977 C.ar 1 <1> -0.0117 5 C5 1.0143 0.8853 -0.2981 C.ar 1 <1> 0.0726 6 C6 0.0201 1.6507 0.3230 C.ar 1 <1> 0.0580 7 C7 0.3621 2.5502 1.3399 C.ar 1 <1> -0.0139 8 C8 -1.3795 1.4777 -0.1260 C.2 1 <1> 0.1753 9 C9 -1.6253 0.4989 -1.2085 C.2 1 <1> 0.0596 10 C10 -0.6042 -0.1868 -1.7402 C.2 1 <1> 0.0228 11 N11 0.6817 -0.0272 -1.3271 N.pl3 1 <1> -0.2857 12 C12 1.9796 -0.6098 -1.6970 C.3 1 <1> 0.0480 13 C13 3.0565 0.0379 -0.8069 C.3 1 <1> 0.0075 14 C14 4.0781 0.7691 -1.6731 C.3 1 <1> -0.0561 15 C15 1.9562 -2.1195 -1.4757 C.3 1 <1> -0.0403 16 C16 -3.0019 0.2771 -1.7049 C.2 1 <1> 0.0823 17 O17 -3.9287 0.9208 -1.2413 O.co2 1 <1> -0.5388 18 O18 -3.2268 -0.6174 -2.6492 O.co2 1 <1> -0.5388 19 O19 -2.2990 2.1199 0.3790 O.2 1 <1> -0.3393 20 H20 3.7271 2.0228 1.4210 H 1 <1> 0.0645 21 H21 -0.4077 3.1429 1.8208 H 1 <1> 0.0653 22 H22 -0.8125 -0.9010 -2.5355 H 1 <1> 0.0738 23 H23 2.1955 -0.4139 -2.7576 H 1 <1> 0.0574 24 H24 3.5781 -0.7275 -0.2135 H 1 <1> 0.0370 25 H25 4.8386 1.2250 -1.0222 H 1 <1> 0.0236 26 H26 4.5691 0.0588 -2.3545 H 1 <1> 0.0236 27 H27 3.5807 1.5612 -2.2519 H 1 <1> 0.0236 28 H28 2.9338 -2.5379 -1.7572 H 1 <1> 0.0253 29 H29 1.7641 -2.3403 -0.4154 H 1 <1> 0.0253 30 H30 1.1766 -2.5783 -2.1016 H 1 <1> 0.0253 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 1 15 13 4 1 16 13 14 1 17 12 15 1 18 9 16 1 19 16 17 1 20 16 18 1 21 8 19 2 22 3 20 1 23 7 21 1 24 10 22 1 25 12 23 1 26 13 24 1 27 14 25 1 28 14 26 1 29 14 27 1 30 15 28 1 31 15 29 1 32 15 30 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 18 20 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:17 2004 @MOLECULE 18 20 1 29 31 1 0 0 SMALL GASTEIGER @ATOM 1 N1 2.5827 -1.0744 -1.9877 N.pl3 1 <1> -0.3298 2 C2 1.3411 -1.6314 -2.5437 C.3 1 <1> 0.0438 3 C3 0.0221 -1.0656 -1.9854 C.3 1 <1> 0.0589 4 N4 0.0952 -0.0237 -0.9510 N.pl3 1 <1> -0.2885 5 C5 1.3371 0.4559 -0.4718 C.ar 1 <1> 0.0789 6 C6 2.5255 -0.0709 -0.9917 C.ar 1 <1> 0.0560 7 C7 3.7606 0.3953 -0.5259 C.ar 1 <1> -0.0489 8 C8 3.8075 1.3883 0.4599 C.ar 1 <1> -0.0730 9 C9 2.6192 1.9151 0.9799 C.ar 1 <1> -0.0602 10 C10 1.3840 1.4489 0.5140 C.ar 1 <1> 0.0425 11 C11 0.1042 1.9781 1.0361 C.2 1 <1> 0.1690 12 C12 -1.1412 1.4122 0.4713 C.2 1 <1> 0.0577 13 C13 -1.0813 0.4620 -0.4717 C.2 1 <1> 0.0211 14 C14 -2.4555 1.8967 0.9489 C.2 1 <1> 0.0820 15 O15 -2.5117 2.7813 1.7872 O.co2 1 <1> -0.5388 16 O16 -3.5671 1.3717 0.4679 O.co2 1 <1> -0.5388 17 O17 0.0769 2.8508 1.9024 O.2 1 <1> -0.3413 18 C18 -0.8157 -2.2236 -1.4507 C.3 1 <1> -0.0392 19 H19 3.4950 -1.4148 -2.3234 H 1 <1> 0.1698 20 H20 1.3394 -1.4450 -3.6278 H 1 <1> 0.0528 21 H21 1.3362 -2.7140 -2.3493 H 1 <1> 0.0528 22 H22 -0.5200 -0.6284 -2.8369 H 1 <1> 0.0585 23 H23 4.6807 -0.0126 -0.9285 H 1 <1> 0.0562 24 H24 4.7639 1.7493 0.8205 H 1 <1> 0.0541 25 H25 2.6555 2.6839 1.7432 H 1 <1> 0.0550 26 H26 -2.0126 0.0624 -0.8705 H 1 <1> 0.0735 27 H27 -1.7602 -1.8271 -1.0499 H 1 <1> 0.0254 28 H28 -1.0401 -2.9306 -2.2629 H 1 <1> 0.0254 29 H29 -0.2727 -2.7386 -0.6446 H 1 <1> 0.0254 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 1 1 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 5 ar 12 10 11 1 13 11 12 1 14 12 13 2 15 13 4 1 16 12 14 1 17 14 15 1 18 14 16 1 19 11 17 2 20 3 18 1 21 1 19 1 22 2 20 1 23 2 21 1 24 3 22 1 25 7 23 1 26 8 24 1 27 9 25 1 28 13 26 1 29 18 27 1 30 18 28 1 31 18 29 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 21 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:17 2004 @MOLECULE 22 21 1 26 25 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -4.6367 2.0925 1.7531 F 1 <1> -0.1591 2 C2 -4.7620 0.7711 1.6701 C.3 1 <1> 0.4688 3 F3 -5.9717 0.4686 1.2074 F 1 <1> -0.1591 4 F4 -4.6015 0.2339 2.8761 F 1 <1> -0.1591 5 C5 -3.7130 0.2240 0.7318 C.2 1 <1> 0.2956 6 O6 -4.0463 -0.3528 -0.2783 O.2 1 <1> -0.3225 7 C7 -2.2479 0.3967 1.0540 C.3 1 <1> 0.3332 8 F8 -1.9690 1.6921 1.1691 F 1 <1> -0.1904 9 F9 -1.9701 -0.2200 2.1992 F 1 <1> -0.1904 10 C10 -1.4049 -0.2081 -0.0678 C.3 1 <1> 0.0913 11 C11 0.0601 -0.0255 0.2491 C.2 1 <1> 0.1367 12 O12 0.3937 0.5075 1.2829 O.2 1 <1> -0.3381 13 C13 1.1090 -0.5081 -0.7241 C.3 1 <1> 0.0913 14 C14 2.4991 -0.2385 -0.1499 C.3 1 <1> 0.3332 15 F15 2.6531 1.0683 0.0434 F 1 <1> -0.1904 16 F16 2.6313 -0.8768 1.0094 F 1 <1> -0.1904 17 C17 3.5478 -0.7311 -1.1182 C.2 1 <1> 0.2956 18 O18 3.2147 -1.2195 -2.1740 O.2 1 <1> -0.3225 19 C19 5.0122 -0.6144 -0.7689 C.3 1 <1> 0.4688 20 F20 5.7467 -1.0713 -1.7792 F 1 <1> -0.1591 21 F21 5.2660 -1.3301 0.3230 F 1 <1> -0.1591 22 F22 5.3138 0.6612 -0.5430 F 1 <1> -0.1591 23 H23 -1.6186 -1.2834 -0.1567 H 1 <1> 0.0461 24 H24 -1.6295 0.2987 -1.0179 H 1 <1> 0.0461 25 H25 0.9955 -1.5897 -0.8888 H 1 <1> 0.0461 26 H26 1.0077 0.0293 -1.6785 H 1 <1> 0.0461 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 7 9 1 9 7 10 1 10 10 11 1 11 11 12 2 12 11 13 1 13 13 14 1 14 14 15 1 15 14 16 1 16 14 17 1 17 17 18 2 18 17 19 1 19 19 20 1 20 19 21 1 21 19 22 1 22 10 23 1 23 10 24 1 24 13 25 1 25 13 26 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 25 26 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:17 2004 @MOLECULE 25 26 1 54 55 1 0 0 SMALL GASTEIGER @ATOM 1 N1 3.5568 0.1963 -0.9607 N.pl3 1 <1> -0.2845 2 C2 2.5231 0.8903 -0.2884 C.ar 1 <1> 0.0633 3 C3 1.3081 0.4191 -0.8001 C.ar 1 <1> 0.0288 4 C4 0.0987 0.9320 -0.3161 C.ar 1 <1> 0.0695 5 C5 0.1043 1.9161 0.6796 C.ar 1 <1> -0.0356 6 C6 1.3192 2.3873 1.1914 C.ar 1 <1> -0.0584 7 C7 2.5286 1.8744 0.7073 C.ar 1 <1> -0.0346 8 O8 -1.0902 0.4709 -0.8169 O.3 1 <1> -0.3602 9 C9 -2.2993 1.0350 -0.3024 C.3 1 <1> 0.0728 10 C10 -3.4982 0.3850 -0.9915 C.3 1 <1> 0.1153 11 O11 -3.4017 0.5842 -2.4042 O.3 1 <1> -0.3845 12 C12 -4.7885 1.0195 -0.4746 C.3 1 <1> -0.0047 13 N13 -5.9436 0.3638 -1.1044 N.4 1 <1> 0.2326 14 C14 -7.1857 0.9458 -0.5760 C.3 1 <1> -0.0203 15 C15 -8.3683 0.0666 -0.9725 C.3 1 <1> -0.0193 16 C16 -7.1014 1.0292 0.9454 C.3 1 <1> -0.0193 17 C17 -7.3769 2.3458 -1.1523 C.3 1 <1> -0.0193 18 C18 1.6681 -0.5953 -1.8159 C.2 1 <1> -0.0168 19 C19 3.0056 -0.6697 -1.8527 C.2 1 <1> 0.1350 20 C20 3.7757 -1.5693 -2.7405 C.2 1 <1> 0.2942 21 O21 3.1923 -2.2886 -3.5346 O.2 1 <1> -0.2998 22 O22 5.1237 -1.5938 -2.6716 O.3 1 <1> -0.3034 23 C23 5.8205 -2.5391 -3.4875 C.3 1 <1> 0.0600 24 C24 7.3128 -2.2203 -3.4739 C.3 1 <1> -0.0401 25 C25 5.5960 -3.9460 -2.9408 C.3 1 <1> -0.0401 26 H26 4.5659 0.3263 -0.8001 H 1 <1> 0.1918 27 H27 -0.8321 2.3133 1.0543 H 1 <1> 0.0634 28 H28 1.3235 3.1492 1.9625 H 1 <1> 0.0613 29 H29 3.4693 2.2393 1.1035 H 1 <1> 0.0636 30 H30 -2.3668 0.8491 0.7796 H 1 <1> 0.0553 31 H31 -2.3193 2.1171 -0.4990 H 1 <1> 0.0553 32 H32 -3.5196 -0.6915 -0.7668 H 1 <1> 0.0667 33 H33 -4.1498 0.1778 -2.8257 H 1 <1> 0.2101 34 H34 -4.8568 0.8907 0.6157 H 1 <1> 0.0840 35 H35 -4.8052 2.0899 -0.7275 H 1 <1> 0.0840 36 H36 -5.9153 0.5058 -2.1019 H 1 <1> 0.2020 37 H37 -5.9316 -0.6226 -0.8972 H 1 <1> 0.2020 38 H38 -9.2930 0.5089 -0.5735 H 1 <1> 0.0287 39 H39 -8.4425 0.0096 -2.0685 H 1 <1> 0.0287 40 H40 -8.2434 -0.9421 -0.5521 H 1 <1> 0.0287 41 H41 -8.0341 1.4655 1.3324 H 1 <1> 0.0287 42 H42 -6.9739 0.0224 1.3698 H 1 <1> 0.0287 43 H43 -6.2572 1.6700 1.2397 H 1 <1> 0.0287 44 H44 -8.3079 2.7737 -0.7521 H 1 <1> 0.0287 45 H45 -6.5333 2.9893 -0.8622 H 1 <1> 0.0287 46 H46 -7.4491 2.2935 -2.2486 H 1 <1> 0.0287 47 H47 0.9735 -1.1749 -2.4222 H 1 <1> 0.0626 48 H48 5.4387 -2.4958 -4.5182 H 1 <1> 0.0574 49 H49 7.8410 -2.9516 -4.1034 H 1 <1> 0.0253 50 H50 7.4845 -1.2111 -3.8764 H 1 <1> 0.0253 51 H51 7.7009 -2.2855 -2.4468 H 1 <1> 0.0253 52 H52 6.1350 -4.6664 -3.5737 H 1 <1> 0.0253 53 H53 5.9807 -4.0147 -1.9126 H 1 <1> 0.0253 54 H54 4.5231 -4.1879 -2.9568 H 1 <1> 0.0253 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 4 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 10 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 14 16 1 17 14 17 1 18 3 18 1 19 18 19 2 20 19 1 1 21 19 20 1 22 20 21 2 23 20 22 1 24 22 23 1 25 23 24 1 26 23 25 1 27 1 26 1 28 5 27 1 29 6 28 1 30 7 29 1 31 9 30 1 32 9 31 1 33 10 32 1 34 11 33 1 35 12 34 1 36 12 35 1 37 13 36 1 38 13 37 1 39 15 38 1 40 15 39 1 41 15 40 1 42 16 41 1 43 16 42 1 44 16 43 1 45 17 44 1 46 17 45 1 47 17 46 1 48 18 47 1 49 23 48 1 50 24 49 1 51 24 50 1 52 24 51 1 53 25 52 1 54 25 53 1 55 25 54 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 18 18 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:17 2004 @MOLECULE 18 18 1 42 42 1 0 0 SMALL GASTEIGER @ATOM 1 O1 3.1969 -1.5756 -0.7515 O.3 1 <1> -0.3752 2 C2 3.5564 -0.2073 -0.9666 C.3 1 <1> 0.0711 3 C3 3.5796 0.6417 0.3176 C.3 1 <1> 0.0711 4 O4 3.0424 1.9591 0.1670 O.3 1 <1> -0.3752 5 C5 2.3254 2.4392 1.3072 C.3 1 <1> 0.0711 6 C6 1.0988 3.3050 0.9646 C.3 1 <1> 0.0711 7 O7 -0.0324 3.0883 1.8121 O.3 1 <1> -0.3752 8 C8 -1.2986 3.1786 1.1537 C.3 1 <1> 0.0711 9 C9 -2.3214 2.1230 1.6131 C.3 1 <1> 0.0711 10 O10 -3.0620 1.5153 0.5515 O.3 1 <1> -0.3752 11 C11 -3.5825 0.2025 0.8056 C.3 1 <1> 0.0711 12 C12 -3.5252 -0.6797 -0.4556 C.3 1 <1> 0.0711 13 O13 -2.9724 -1.9869 -0.2836 O.3 1 <1> -0.3752 14 C14 -2.2752 -2.4975 -1.4242 C.3 1 <1> 0.0711 15 C15 -1.0136 -3.3015 -1.0618 C.3 1 <1> 0.0711 16 O16 0.0983 -3.1007 -1.9373 O.3 1 <1> -0.3752 17 C17 1.3747 -3.1878 -1.2998 C.3 1 <1> 0.0711 18 C18 2.4041 -2.1540 -1.7907 C.3 1 <1> 0.0711 19 H19 4.5624 -0.1723 -1.4101 H 1 <1> 0.0583 20 H20 2.8272 0.2452 -1.6547 H 1 <1> 0.0583 21 H21 2.9877 0.1270 1.0887 H 1 <1> 0.0583 22 H22 4.6227 0.7437 0.6514 H 1 <1> 0.0583 23 H23 1.9723 1.5755 1.8896 H 1 <1> 0.0583 24 H24 3.0056 3.0507 1.9182 H 1 <1> 0.0583 25 H25 1.3820 4.3644 1.0511 H 1 <1> 0.0583 26 H26 0.7896 3.0825 -0.0673 H 1 <1> 0.0583 27 H27 -1.7293 4.1710 1.3527 H 1 <1> 0.0583 28 H28 -1.1439 3.0468 0.0727 H 1 <1> 0.0583 29 H29 -1.7851 1.3235 2.1452 H 1 <1> 0.0583 30 H30 -3.0429 2.6049 2.2892 H 1 <1> 0.0583 31 H31 -2.9856 -0.2797 1.5937 H 1 <1> 0.0583 32 H32 -4.6318 0.2824 1.1257 H 1 <1> 0.0583 33 H33 -4.5509 -0.8071 -0.8320 H 1 <1> 0.0583 34 H34 -2.9111 -0.1632 -1.2079 H 1 <1> 0.0583 35 H35 -2.9495 -3.1618 -1.9845 H 1 <1> 0.0583 36 H36 -1.9671 -1.6537 -2.0591 H 1 <1> 0.0583 37 H37 -0.6946 -3.0124 -0.0496 H 1 <1> 0.0583 38 H38 -1.2639 -4.3724 -1.0846 H 1 <1> 0.0583 39 H39 1.2380 -3.0343 -0.2192 H 1 <1> 0.0583 40 H40 1.7923 -4.1881 -1.4867 H 1 <1> 0.0583 41 H41 3.0879 -2.6471 -2.4972 H 1 <1> 0.0583 42 H42 1.8682 -1.3370 -2.2958 H 1 <1> 0.0583 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 18 1 1 19 2 19 1 20 2 20 1 21 3 21 1 22 3 22 1 23 5 23 1 24 5 24 1 25 6 25 1 26 6 26 1 27 8 27 1 28 8 28 1 29 9 29 1 30 9 30 1 31 11 31 1 32 11 32 1 33 12 33 1 34 12 34 1 35 14 35 1 36 14 36 1 37 15 37 1 38 15 38 1 39 17 39 1 40 17 40 1 41 18 41 1 42 18 42 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 20 22 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:17 2004 @MOLECULE 20 22 1 40 42 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.7699 1.9546 1.1210 N.pl3 1 <1> -0.3080 2 C2 -1.5123 1.3636 1.3884 C.ar 1 <1> 0.0512 3 C3 -1.2642 0.4405 0.3655 C.ar 1 <1> -0.0046 4 C4 -2.4404 0.5095 -0.5301 C.2 1 <1> -0.0277 5 C5 -3.2808 1.4204 -0.0206 C.2 1 <1> 0.0055 6 C6 -2.6544 -0.2986 -1.7876 C.3 1 <1> 0.0108 7 C7 -3.4026 -1.5860 -1.4446 C.3 1 <1> -0.0304 8 N8 -3.5756 -2.3913 -2.6621 N.4 1 <1> 0.2250 9 C9 -4.3404 -3.6052 -2.3420 C.3 1 <1> -0.0449 10 C10 -0.0788 -0.3043 0.3672 C.ar 1 <1> -0.0572 11 C11 0.8585 -0.1261 1.3918 C.ar 1 <1> -0.0522 12 C12 0.6103 0.7970 2.4147 C.ar 1 <1> -0.0640 13 C13 -0.5751 1.5418 2.4130 C.ar 1 <1> -0.0416 14 C14 2.1370 -0.9295 1.3936 C.3 1 <1> -0.0051 15 C15 3.0954 -0.3639 0.3465 C.3 1 <1> 0.0672 16 N16 4.2922 -1.2026 0.1874 N.am 1 <1> -0.2647 17 C17 5.3733 -0.4784 0.4624 C.2 1 <1> 0.3344 18 O18 5.0841 0.7954 0.8034 O.3 1 <1> -0.3013 19 C19 3.6694 1.0011 0.7694 C.3 1 <1> 0.0754 20 O20 6.5095 -0.9198 0.4116 O.2 1 <1> -0.2946 21 H21 -3.2259 2.6749 1.6991 H 1 <1> 0.1869 22 H22 -4.2390 1.6946 -0.4594 H 1 <1> 0.0718 23 H23 -3.2532 0.2806 -2.5058 H 1 <1> 0.0358 24 H24 -1.6831 -0.5593 -2.2333 H 1 <1> 0.0358 25 H25 -2.8257 -2.1687 -0.7114 H 1 <1> 0.0816 26 H26 -4.3940 -1.3433 -1.0344 H 1 <1> 0.0816 27 H27 -4.0808 -1.8604 -3.3542 H 1 <1> 0.2011 28 H28 -2.6745 -2.6598 -3.0253 H 1 <1> 0.2011 29 H29 -4.4653 -4.2017 -3.2578 H 1 <1> 0.0777 30 H30 -3.7982 -4.2042 -1.5956 H 1 <1> 0.0777 31 H31 -5.3329 -3.3319 -1.9545 H 1 <1> 0.0777 32 H32 0.1134 -1.0190 -0.4248 H 1 <1> 0.0584 33 H33 1.3360 0.9350 3.2080 H 1 <1> 0.0578 34 H34 -0.7673 2.2565 3.2050 H 1 <1> 0.0599 35 H35 2.6143 -0.8688 2.3827 H 1 <1> 0.0330 36 H36 1.9185 -1.9788 1.1463 H 1 <1> 0.0330 37 H37 2.5624 -0.2604 -0.6101 H 1 <1> 0.0580 38 H38 4.2933 -2.1649 -0.0845 H 1 <1> 0.1857 39 H39 3.2867 1.2821 1.7616 H 1 <1> 0.0560 40 H40 3.3994 1.7708 0.0315 H 1 <1> 0.0560 @BOND 1 1 2 1 2 2 3 ar 3 3 4 1 4 4 5 2 5 5 1 1 6 4 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 3 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 2 ar 15 11 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 15 1 22 17 20 2 23 1 21 1 24 5 22 1 25 6 23 1 26 6 24 1 27 7 25 1 28 7 26 1 29 8 27 1 30 8 28 1 31 9 29 1 32 9 30 1 33 9 31 1 34 10 32 1 35 12 33 1 36 13 34 1 37 14 35 1 38 14 36 1 39 15 37 1 40 16 38 1 41 19 39 1 42 19 40 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 37 41 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:17 2004 @MOLECULE 37 41 1 59 63 1 0 0 SMALL GASTEIGER @ATOM 1 N1 7.1041 2.3822 0.4474 N.am 1 <1> -0.2469 2 C2 8.3493 1.8717 0.2510 C.2 1 <1> 0.0939 3 N3 8.7814 0.8036 0.8952 N.2 1 <1> -0.2827 4 C4 7.9586 0.1481 1.8189 C.ar 1 <1> 0.0514 5 C5 6.6670 0.6320 2.0590 C.ar 1 <1> 0.0752 6 C6 5.8366 -0.0165 2.9808 C.ar 1 <1> 0.0061 7 C7 6.2977 -1.1491 3.6625 C.ar 1 <1> -0.0088 8 C8 7.5893 -1.6330 3.4224 C.ar 1 <1> -0.0463 9 C9 8.4197 -0.9844 2.5006 C.ar 1 <1> -0.0367 10 C10 5.4673 -1.7977 4.5844 C.ar 1 <1> -0.0474 11 C11 4.1757 -1.3137 4.8245 C.ar 1 <1> -0.0502 12 C12 3.7146 -0.1812 4.1428 C.ar 1 <1> -0.0201 13 C13 4.5450 0.4674 3.2209 C.ar 1 <1> -0.0418 14 C14 2.3215 0.3408 4.4017 C.3 1 <1> 0.0479 15 N15 1.3715 -0.3318 3.5040 N.pl3 1 <1> -0.3274 16 C16 -0.0100 -0.0370 3.5867 C.ar 1 <1> 0.0342 17 C17 -0.9122 -0.6611 2.7169 C.ar 1 <1> -0.0396 18 C18 -2.2790 -0.3695 2.7986 C.ar 1 <1> -0.0192 19 C19 -2.7437 0.5462 3.7502 C.ar 1 <1> 0.0341 20 C20 -1.8415 1.1703 4.6201 C.ar 1 <1> -0.0549 21 C21 -0.4747 0.8787 4.5383 C.ar 1 <1> -0.0446 22 C22 -4.2127 0.6560 3.6077 C.2 1 <1> 0.2218 23 N23 -4.6373 -0.1398 2.6303 N.am 1 <1> -0.2728 24 C24 -3.4928 -0.8471 2.0380 C.3 1 <1> 0.0526 25 C25 -6.0371 -0.2893 2.2071 C.3 1 <1> 0.0766 26 C26 -6.3448 0.7181 1.1002 C.3 1 <1> -0.0225 27 C27 -7.8253 0.6336 0.7318 C.3 1 <1> -0.0144 28 C28 -8.1325 1.6388 -0.3523 C.2 1 <1> 0.0435 29 O29 -7.2404 2.3337 -0.8104 O.co2 1 <1> -0.5464 30 O30 -9.3661 1.7659 -0.8043 O.co2 1 <1> -0.5464 31 C31 -6.2594 -1.6900 1.6890 C.2 1 <1> 0.0682 32 O32 -5.6487 -2.0817 0.7082 O.co2 1 <1> -0.5441 33 O33 -7.1146 -2.4908 2.2972 O.co2 1 <1> -0.5441 34 O34 -4.9354 1.3778 4.2931 O.2 1 <1> -0.3360 35 C35 6.2466 1.8329 1.3029 C.2 1 <1> 0.2456 36 O36 5.1258 2.3137 1.4627 O.2 1 <1> -0.3265 37 C37 9.2683 2.5493 -0.7370 C.3 1 <1> -0.0079 38 H38 6.8253 3.1937 -0.0661 H 1 <1> 0.2029 39 H39 7.9464 -2.5099 3.9502 H 1 <1> 0.0657 40 H40 9.4197 -1.3591 2.3147 H 1 <1> 0.0665 41 H41 5.8244 -2.6746 5.1123 H 1 <1> 0.0656 42 H42 3.5327 -1.8159 5.5383 H 1 <1> 0.0653 43 H43 4.1879 1.3443 2.6930 H 1 <1> 0.0660 44 H44 2.0337 0.1352 5.4432 H 1 <1> 0.0561 45 H45 2.2872 1.4234 4.2098 H 1 <1> 0.0561 46 H46 1.7114 -1.0176 2.8148 H 1 <1> 0.1711 47 H47 -0.5524 -1.3702 1.9801 H 1 <1> 0.0596 48 H48 -2.2013 1.8793 5.3569 H 1 <1> 0.0580 49 H49 0.2238 1.3619 5.2118 H 1 <1> 0.0593 50 H50 -3.6032 -1.9350 2.1570 H 1 <1> 0.0559 51 H51 -3.3882 -0.5951 0.9724 H 1 <1> 0.0559 52 H52 -6.7063 -0.1193 3.0634 H 1 <1> 0.0597 53 H53 -6.1227 1.7368 1.4507 H 1 <1> 0.0292 54 H54 -5.7425 0.4885 0.2089 H 1 <1> 0.0292 55 H55 -8.0601 -0.3744 0.3595 H 1 <1> 0.0309 56 H56 -8.4426 0.8610 1.6134 H 1 <1> 0.0309 57 H57 10.2245 2.0064 -0.7672 H 1 <1> 0.0309 58 H58 8.8167 2.5353 -1.7399 H 1 <1> 0.0309 59 H59 9.4554 3.5872 -0.4244 H 1 <1> 0.0309 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 4 ar 10 7 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 6 ar 15 12 14 1 16 14 15 1 17 15 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 16 ar 24 19 22 1 25 22 23 1 26 23 24 1 27 24 18 1 28 23 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 28 30 1 34 25 31 1 35 31 32 1 36 31 33 1 37 22 34 2 38 5 35 1 39 35 1 1 40 35 36 2 41 2 37 1 42 1 38 1 43 8 39 1 44 9 40 1 45 10 41 1 46 11 42 1 47 13 43 1 48 14 44 1 49 14 45 1 50 15 46 1 51 17 47 1 52 20 48 1 53 21 49 1 54 24 50 1 55 24 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 27 55 1 60 27 56 1 61 37 57 1 62 37 58 1 63 37 59 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 28 30 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:17 2004 @MOLECULE 28 30 1 52 54 1 0 0 SMALL GASTEIGER @ATOM 1 C1 -0.8070 -1.9709 1.8370 C.3 1 <1> -0.0379 2 C2 0.0111 -2.3759 0.3557 C.ar 1 <1> -0.0344 3 C3 1.0538 -1.5671 -0.1118 C.ar 1 <1> 0.0336 4 C4 1.7120 -1.8929 -1.3037 C.ar 1 <1> -0.0454 5 C5 1.3275 -3.0276 -2.0280 C.ar 1 <1> -0.0583 6 C6 0.2848 -3.8365 -1.5605 C.ar 1 <1> -0.0590 7 C7 -0.3734 -3.5106 -0.3686 C.ar 1 <1> -0.0554 8 C8 1.4602 -0.3675 0.6539 C.2 1 <1> 0.1754 9 O9 1.1671 -0.2694 1.8444 O.2 1 <1> -0.3392 10 C10 2.2193 0.7139 -0.0129 C.ar 1 <1> 0.0588 11 C11 1.5440 1.6809 -0.7671 C.ar 1 <1> 0.1011 12 C12 2.2621 2.7039 -1.3978 C.ar 1 <1> -0.0302 13 C13 3.6555 2.7599 -1.2744 C.ar 1 <1> -0.0583 14 C14 4.3308 1.7929 -0.5202 C.ar 1 <1> -0.0514 15 C15 3.6127 0.7699 0.1105 C.ar 1 <1> -0.0446 16 C16 6.0627 1.8624 -0.3668 C.3 1 <1> -0.0404 17 N17 0.1356 1.6244 -0.8918 N.pl3 1 <1> -0.1569 18 N18 -0.6162 1.0656 -1.9986 N.2 1 <1> -0.1612 19 C19 -1.8944 1.2199 -1.7072 C.2 1 <1> 0.2072 20 N20 -1.9939 1.8529 -0.4624 N.2 1 <1> -0.2265 21 C21 -0.7802 2.0833 0.0027 C.2 1 <1> 0.1823 22 C22 -0.4597 2.7505 1.3189 C.3 1 <1> 0.0306 23 N23 -0.5655 4.2089 1.1676 N.4 1 <1> 0.2251 24 C24 -3.0314 0.7951 -2.5541 C.2 1 <1> 0.2713 25 O25 -3.4363 1.5297 -3.4537 O.2 1 <1> -0.3221 26 N26 -3.6152 -0.3810 -2.3425 N.am 1 <1> -0.2803 27 C27 -3.1184 -1.2677 -1.2805 C.3 1 <1> 0.0189 28 C28 -4.7574 -0.7942 -3.1706 C.3 1 <1> 0.0189 29 H29 -1.5875 -2.7211 2.0317 H 1 <1> 0.0280 30 H30 -0.0921 -1.9726 2.6729 H 1 <1> 0.0280 31 H31 -1.2768 -0.9803 1.7473 H 1 <1> 0.0280 32 H32 2.5193 -1.2666 -1.6657 H 1 <1> 0.0641 33 H33 1.8372 -3.2799 -2.9509 H 1 <1> 0.0631 34 H34 -0.0129 -4.7151 -2.1213 H 1 <1> 0.0631 35 H35 -1.1807 -4.1368 -0.0066 H 1 <1> 0.0634 36 H36 1.7392 3.4527 -1.9817 H 1 <1> 0.0634 37 H37 4.2115 3.5520 -1.7628 H 1 <1> 0.0610 38 H38 4.1356 0.0211 0.6944 H 1 <1> 0.0619 39 H39 6.4375 2.7303 -0.9292 H 1 <1> 0.0276 40 H40 6.3414 1.9739 0.6914 H 1 <1> 0.0276 41 H41 6.5128 0.9472 -0.7787 H 1 <1> 0.0276 42 H42 -1.1729 2.4197 2.0882 H 1 <1> 0.0913 43 H43 0.5661 2.4979 1.6251 H 1 <1> 0.0913 44 H44 -0.3503 4.6468 2.0496 H 1 <1> 0.2000 45 H45 0.0899 4.5308 0.4728 H 1 <1> 0.2000 46 H46 -1.5037 4.4593 0.8971 H 1 <1> 0.2000 47 H47 -3.7275 -2.1835 -1.2645 H 1 <1> 0.0482 48 H48 -2.0704 -1.5379 -1.4772 H 1 <1> 0.0482 49 H49 -3.1997 -0.7665 -0.3048 H 1 <1> 0.0482 50 H50 -4.9750 -0.0017 -3.9017 H 1 <1> 0.0482 51 H51 -4.5139 -1.7216 -3.7096 H 1 <1> 0.0482 52 H52 -5.6431 -0.9500 -2.5372 H 1 <1> 0.0482 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 3 8 1 9 8 9 2 10 8 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 10 ar 17 14 16 1 18 11 17 1 19 17 18 1 20 18 19 2 21 19 20 1 22 20 21 2 23 21 17 1 24 21 22 1 25 22 23 1 26 19 24 1 27 24 25 2 28 24 26 1 29 26 27 1 30 26 28 1 31 1 29 1 32 1 30 1 33 1 31 1 34 4 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 12 36 1 39 13 37 1 40 15 38 1 41 16 39 1 42 16 40 1 43 16 41 1 44 22 42 1 45 22 43 1 46 23 44 1 47 23 45 1 48 23 46 1 49 27 47 1 50 27 48 1 51 27 49 1 52 28 50 1 53 28 51 1 54 28 52 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 17 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:17 2004 @MOLECULE 17 19 1 34 36 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.4120 0.9054 -1.1167 N.pl3 1 <1> -0.2834 2 C2 1.4730 0.2607 -0.4378 C.ar 1 <1> 0.0532 3 C3 1.4708 -0.7034 0.5774 C.ar 1 <1> -0.0218 4 C4 2.6821 -1.1867 1.0863 C.ar 1 <1> -0.0639 5 C5 3.8957 -0.7060 0.5801 C.ar 1 <1> -0.0692 6 C6 3.8978 0.2581 -0.4350 C.ar 1 <1> -0.0673 7 C7 2.6865 0.7414 -0.9440 C.ar 1 <1> -0.0415 8 C8 0.2835 -1.3458 1.2539 C.3 1 <1> 0.0191 9 C9 -1.1911 -1.0401 0.9319 C.3 1 <1> 0.0050 10 C10 -1.7226 -0.0668 -0.0930 C.ar 1 <1> 0.0201 11 C11 -0.9855 0.7529 -0.9560 C.ar 1 <1> 0.0583 12 C12 -1.6478 1.6023 -1.8504 C.ar 1 <1> -0.0413 13 C13 -3.0471 1.6320 -1.8817 C.ar 1 <1> -0.0673 14 C14 -3.7842 0.8123 -1.0187 C.ar 1 <1> -0.0690 15 C15 -3.1219 -0.0370 -0.1243 C.ar 1 <1> -0.0588 16 N16 -1.8248 -2.3336 0.6381 N.4 1 <1> 0.2239 17 C17 0.8224 1.8775 -2.1402 C.3 1 <1> 0.0241 18 H18 2.6804 -1.9332 1.8723 H 1 <1> 0.0578 19 H19 4.8336 -1.0803 0.9741 H 1 <1> 0.0575 20 H20 4.8374 0.6304 -0.8269 H 1 <1> 0.0576 21 H21 2.6882 1.4878 -1.7301 H 1 <1> 0.0599 22 H22 0.3905 -2.4274 1.0850 H 1 <1> 0.0366 23 H23 0.3905 -1.1211 2.3254 H 1 <1> 0.0366 24 H24 -1.6047 -0.6790 1.8850 H 1 <1> 0.0900 25 H25 -1.0771 2.2370 -2.5187 H 1 <1> 0.0599 26 H26 -3.5599 2.2897 -2.5742 H 1 <1> 0.0576 27 H27 -4.8677 0.8352 -1.0430 H 1 <1> 0.0575 28 H28 -3.6926 -0.6716 0.5440 H 1 <1> 0.0580 29 H29 -2.7971 -2.1808 0.4205 H 1 <1> 0.2000 30 H30 -1.3750 -2.7647 -0.1543 H 1 <1> 0.2000 31 H31 -1.7595 -2.9387 1.4416 H 1 <1> 0.2000 32 H32 1.9211 1.9143 -2.1791 H 1 <1> 0.0503 33 H33 0.4393 1.5702 -3.1244 H 1 <1> 0.0503 34 H34 0.4395 2.8763 -1.8839 H 1 <1> 0.0503 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 3 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 1 1 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 10 ar 18 9 16 1 19 1 17 1 20 4 18 1 21 5 19 1 22 6 20 1 23 7 21 1 24 8 22 1 25 8 23 1 26 9 24 1 27 12 25 1 28 13 26 1 29 14 27 1 30 15 28 1 31 16 29 1 32 16 30 1 33 16 31 1 34 17 32 1 35 17 33 1 36 17 34 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 28 30 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:17 2004 @MOLECULE 28 30 1 60 62 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -2.1329 -0.5503 -0.6997 S.3 1 <1> -0.1572 2 C2 -1.1857 -0.4133 0.8484 C.3 1 <1> 0.0099 3 C3 0.3207 -0.2417 0.5786 C.3 1 <1> -0.0115 4 C4 0.8537 0.4731 1.8343 C.3 1 <1> 0.0916 5 N5 1.7371 1.5975 1.4936 N.am 1 <1> -0.1716 6 C6 1.1789 2.7390 1.8863 C.2 1 <1> 0.3169 7 N7 -0.0047 2.5811 2.4720 N.am 1 <1> -0.2642 8 C8 -0.3511 1.1530 2.5109 C.3 1 <1> 0.0679 9 C9 -1.5895 0.8369 1.6518 C.3 1 <1> -0.0162 10 C10 -0.8399 3.6694 3.0001 C.3 1 <1> 0.0259 11 C11 -1.5737 4.3518 1.8493 C.3 1 <1> -0.0457 12 O12 1.7162 3.8554 1.7206 O.2 1 <1> -0.3179 13 N13 3.0213 1.4801 0.8306 N.2 1 <1> -0.2139 14 C14 3.7743 0.3987 0.9083 C.2 1 <1> 0.0317 15 C15 5.1015 0.3497 0.1897 C.3 1 <1> 0.0947 16 O16 6.0033 1.2831 0.7899 O.3 1 <1> -0.3842 17 C17 5.6842 -1.0592 0.2918 C.3 1 <1> -0.0084 18 C18 4.8876 -2.0234 -0.6067 C.3 1 <1> -0.0473 19 C19 5.4925 -3.4395 -0.5885 C.3 1 <1> -0.0527 20 C20 6.9849 -3.4194 -0.9678 C.3 1 <1> -0.0530 21 C21 7.7814 -2.4552 -0.0693 C.3 1 <1> -0.0527 22 C22 7.1766 -1.0391 -0.0875 C.3 1 <1> -0.0473 23 C23 -3.0311 -2.1275 -0.5644 C.3 1 <1> -0.0058 24 C24 -3.8335 -2.3679 -1.8423 C.3 1 <1> -0.0402 25 C25 -4.6187 -3.6723 -1.7129 C.3 1 <1> -0.0160 26 C26 -5.3845 -3.9276 -2.9890 C.2 1 <1> 0.0435 27 O27 -5.2807 -3.1551 -3.9276 O.co2 1 <1> -0.5464 28 O28 -6.1661 -4.9866 -3.0890 O.co2 1 <1> -0.5464 29 H29 -1.3650 -1.3103 1.4593 H 1 <1> 0.0414 30 H30 0.8148 -1.2172 0.4593 H 1 <1> 0.0302 31 H31 0.4947 0.3784 -0.3131 H 1 <1> 0.0302 32 H32 1.3479 -0.2390 2.5115 H 1 <1> 0.0632 33 H33 -0.5130 0.8022 3.5408 H 1 <1> 0.0573 34 H34 -2.4630 0.6163 2.2829 H 1 <1> 0.0298 35 H35 -1.8202 1.6681 0.9693 H 1 <1> 0.0298 36 H36 -1.5812 3.2629 3.7037 H 1 <1> 0.0507 37 H37 -0.2074 4.4117 3.5090 H 1 <1> 0.0507 38 H38 -2.1959 5.1642 2.2529 H 1 <1> 0.0248 39 H39 -0.8475 4.7754 1.1400 H 1 <1> 0.0248 40 H40 -2.2212 3.6266 1.3348 H 1 <1> 0.0248 41 H41 3.4384 -0.4581 1.4906 H 1 <1> 0.0886 42 H42 4.9603 0.5972 -0.8727 H 1 <1> 0.0676 43 H43 5.6348 2.1561 0.7228 H 1 <1> 0.2105 44 H44 5.6099 -1.4038 1.3337 H 1 <1> 0.0331 45 H45 3.8504 -2.0845 -0.2457 H 1 <1> 0.0269 46 H46 4.9030 -1.6528 -1.6422 H 1 <1> 0.0269 47 H47 5.3971 -3.8633 0.4221 H 1 <1> 0.0265 48 H48 4.9590 -4.0727 -1.3126 H 1 <1> 0.0265 49 H49 7.4042 -4.4295 -0.8501 H 1 <1> 0.0265 50 H50 7.0910 -3.0886 -2.0115 H 1 <1> 0.0265 51 H51 7.7659 -2.8258 0.9662 H 1 <1> 0.0265 52 H52 8.8187 -2.3941 -0.4303 H 1 <1> 0.0265 53 H53 7.7101 -0.4059 0.6366 H 1 <1> 0.0269 54 H54 7.2720 -0.6153 -1.0981 H 1 <1> 0.0269 55 H55 -2.3168 -2.9534 -0.4319 H 1 <1> 0.0376 56 H56 -3.7238 -2.0902 0.2892 H 1 <1> 0.0376 57 H57 -4.5411 -1.5406 -1.9996 H 1 <1> 0.0275 58 H58 -3.1515 -2.4467 -2.7017 H 1 <1> 0.0275 59 H59 -3.9260 -4.5091 -1.5400 H 1 <1> 0.0309 60 H60 -5.3318 -3.5972 -0.8788 H 1 <1> 0.0309 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 4 1 9 8 9 1 10 9 2 1 11 7 10 1 12 10 11 1 13 6 12 2 14 5 13 1 15 13 14 2 16 14 15 1 17 15 16 1 18 15 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 17 1 25 1 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 26 28 1 31 2 29 1 32 3 30 1 33 3 31 1 34 4 32 1 35 8 33 1 36 9 34 1 37 9 35 1 38 10 36 1 39 10 37 1 40 11 38 1 41 11 39 1 42 11 40 1 43 14 41 1 44 15 42 1 45 16 43 1 46 17 44 1 47 18 45 1 48 18 46 1 49 19 47 1 50 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14 C14 -4.3951 0.1715 1.3336 C.ar 1 <1> -0.0574 15 C15 -2.2527 -2.0649 -0.6627 C.3 1 <1> -0.0422 16 C16 2.7973 -0.8438 -0.3616 C.ar 1 <1> -0.0146 17 C17 2.7662 -0.7113 -1.7550 C.ar 1 <1> -0.0568 18 C18 3.8961 -0.2479 -2.4395 C.ar 1 <1> -0.0629 19 C19 5.0572 0.0830 -1.7306 C.ar 1 <1> -0.0633 20 C20 5.0883 -0.0495 -0.3372 C.ar 1 <1> -0.0629 21 C21 3.9583 -0.5129 0.3473 C.ar 1 <1> -0.0568 22 H22 0.6679 -2.7988 2.6097 H 1 <1> 0.0911 23 H23 1.7193 -0.2837 2.2246 H 1 <1> 0.1678 24 H24 0.6867 -2.5392 -1.1731 H 1 <1> 0.0612 25 H25 -0.9921 -0.5410 0.1416 H 1 <1> 0.0549 26 H26 -3.0895 -1.9928 1.8058 H 1 <1> 0.0484 27 H27 -1.2238 1.2652 1.9290 H 1 <1> 0.0621 28 H28 -2.3725 3.4607 1.7530 H 1 <1> 0.0618 29 H29 -4.8147 3.5525 1.3087 H 1 <1> 0.0618 30 H30 -6.1083 1.4490 1.0403 H 1 <1> 0.0618 31 H31 -4.9596 -0.7465 1.2167 H 1 <1> 0.0621 32 H32 -3.0875 -1.3785 -0.8676 H 1 <1> 0.0251 33 H33 -1.6369 -2.1606 -1.5691 H 1 <1> 0.0251 34 H34 -2.6582 -3.0474 -0.3793 H 1 <1> 0.0251 35 H35 1.8672 -0.9675 -2.3039 H 1 <1> 0.0613 36 H36 3.8720 -0.1453 -3.5184 H 1 <1> 0.0609 37 H37 5.9321 0.4418 -2.2606 H 1 <1> 0.0609 38 H38 5.9873 0.2067 0.2117 H 1 <1> 0.0609 39 H39 3.9824 -0.6155 1.4262 H 1 <1> 0.0613 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 5 6 1 6 6 2 1 7 6 7 1 8 7 8 1 9 8 1 1 10 8 9 1 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 9 ar 17 7 15 1 18 4 16 1 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 16 ar 25 2 22 1 26 3 23 1 27 5 24 1 28 7 25 1 29 8 26 1 30 10 27 1 31 11 28 1 32 12 29 1 33 13 30 1 34 14 31 1 35 15 32 1 36 15 33 1 37 15 34 1 38 17 35 1 39 18 36 1 40 19 37 1 41 20 38 1 42 21 39 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 20 21 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:17 2004 @MOLECULE 20 21 1 42 43 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -1.9188 -3.1885 -1.3615 N.4 1 <1> 0.2206 2 C2 -1.2436 -2.3443 -0.3653 C.3 1 <1> -0.0263 3 C3 -0.2804 -1.3925 -1.0732 C.3 1 <1> 0.0016 4 C4 -0.0736 -0.1456 -0.2145 C.3 1 <1> 0.0188 5 C5 1.2081 0.5401 -0.6234 C.ar 1 <1> -0.0320 6 C6 1.9221 1.3027 0.3086 C.ar 1 <1> -0.0459 7 C7 3.1104 1.9385 -0.0704 C.ar 1 <1> -0.0170 8 C8 3.5848 1.8117 -1.3815 C.ar 1 <1> 0.0678 9 C9 2.8708 1.0490 -2.3135 C.ar 1 <1> -0.0279 10 C10 1.6825 0.4133 -1.9344 C.ar 1 <1> -0.0488 11 O11 4.7476 2.4338 -1.7524 O.3 1 <1> -0.3747 12 C12 3.8805 2.7610 0.9348 C.3 1 <1> -0.0352 13 C13 -1.2348 0.7993 -0.4112 C.ar 1 <1> -0.0323 14 C14 -2.1120 1.0604 0.6482 C.ar 1 <1> -0.0489 15 C15 -3.1887 1.9365 0.4659 C.ar 1 <1> -0.0282 16 C16 -3.3882 2.5514 -0.7759 C.ar 1 <1> 0.0649 17 C17 -2.5110 2.2903 -1.8353 C.ar 1 <1> -0.0282 18 C18 -1.4343 1.4143 -1.6530 C.ar 1 <1> -0.0489 19 O19 -4.4418 3.4087 -0.9544 O.3 1 <1> -0.3750 20 C20 -0.4647 -3.2272 0.6055 C.3 1 <1> -0.0217 21 H21 -2.5520 -3.8132 -0.8872 H 1 <1> 0.1997 22 H22 -2.4435 -2.6126 -2.0011 H 1 <1> 0.1997 23 H23 -1.2386 -3.7331 -1.8682 H 1 <1> 0.1997 24 H24 -1.9888 -1.7677 0.2022 H 1 <1> 0.0847 25 H25 0.6907 -1.8872 -1.2222 H 1 <1> 0.0330 26 H26 -0.7004 -1.0906 -2.0440 H 1 <1> 0.0330 27 H27 -0.0240 -0.4276 0.8475 H 1 <1> 0.0410 28 H28 1.5548 1.4009 1.3238 H 1 <1> 0.0662 29 H29 3.2381 0.9507 -3.3286 H 1 <1> 0.0678 30 H30 1.1297 -0.1772 -2.6561 H 1 <1> 0.0659 31 H31 5.0989 2.9038 -1.0052 H 1 <1> 0.1944 32 H32 3.3500 2.7378 1.8982 H 1 <1> 0.0283 33 H33 4.8879 2.3406 1.0705 H 1 <1> 0.0283 34 H34 3.9523 3.8032 0.5905 H 1 <1> 0.0283 35 H35 -1.9575 0.5842 1.6097 H 1 <1> 0.0659 36 H36 -3.8679 2.1387 1.2862 H 1 <1> 0.0678 37 H37 -2.6655 2.7665 -2.7968 H 1 <1> 0.0678 38 H38 -0.7551 1.2122 -2.4733 H 1 <1> 0.0659 39 H39 -4.9307 3.4712 -0.1423 H 1 <1> 0.1944 40 H40 0.0371 -2.5882 1.3470 H 1 <1> 0.0284 41 H41 -1.1526 -3.9088 1.1272 H 1 <1> 0.0284 42 H42 0.2945 -3.8062 0.0594 H 1 <1> 0.0284 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 5 ar 11 8 11 1 12 7 12 1 13 4 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 13 ar 20 16 19 1 21 2 20 1 22 1 21 1 23 1 22 1 24 1 23 1 25 2 24 1 26 3 25 1 27 3 26 1 28 4 27 1 29 6 28 1 30 9 29 1 31 10 30 1 32 11 31 1 33 12 32 1 34 12 33 1 35 12 34 1 36 14 35 1 37 15 36 1 38 17 37 1 39 18 38 1 40 19 39 1 41 20 40 1 42 20 41 1 43 20 42 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 38 41 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:17 2004 @MOLECULE 38 41 1 58 61 1 0 0 SMALL GASTEIGER @ATOM 1 S1 6.1130 -2.3517 -2.6397 S.o2 1 <1> 0.0548 2 O2 6.6939 -1.9851 -1.3855 O.2 1 <1> -0.2028 3 O3 7.1511 -2.6134 -3.5876 O.2 1 <1> -0.2028 4 N4 5.1364 -3.7890 -2.4324 N.am 1 <1> -0.1868 5 C5 4.0185 -3.7658 -1.5653 C.ar 1 <1> 0.0752 6 C6 2.7412 -3.5073 -2.0768 C.ar 1 <1> -0.0360 7 C7 1.6350 -3.4843 -1.2189 C.ar 1 <1> -0.0520 8 C8 1.8063 -3.7199 0.1505 C.ar 1 <1> 0.0317 9 C9 3.0836 -3.9784 0.6620 C.ar 1 <1> -0.0520 10 C10 4.1897 -4.0013 -0.1959 C.ar 1 <1> -0.0360 11 C11 0.6369 -3.6956 1.0575 C.2 1 <1> 0.2199 12 O12 0.7583 -3.2733 2.2063 O.2 1 <1> -0.3359 13 N13 -0.5451 -4.1304 0.6302 N.am 1 <1> -0.2905 14 C14 -1.7600 -3.8358 1.4037 C.3 1 <1> 0.0735 15 C15 -2.9864 -4.3130 0.6271 C.3 1 <1> -0.0227 16 C16 -4.2545 -3.8594 1.3489 C.3 1 <1> -0.0145 17 C17 -5.4618 -4.2052 0.5105 C.2 1 <1> 0.0435 18 O18 -5.3196 -4.7820 -0.5551 O.co2 1 <1> -0.5464 19 O19 -6.6711 -3.8834 0.9306 O.co2 1 <1> -0.5464 20 C20 -1.6963 -4.5502 2.7324 C.2 1 <1> 0.0680 21 O21 -1.5260 -5.7578 2.7683 O.co2 1 <1> -0.5441 22 O22 -1.8248 -3.8682 3.8553 O.co2 1 <1> -0.5441 23 C23 5.0563 -0.9753 -3.2518 C.2 1 <1> 0.1240 24 C24 4.4639 -0.0902 -2.3432 C.2 1 <1> -0.0123 25 C25 3.6599 0.9570 -2.8089 C.ar 1 <1> 0.0119 26 C26 3.4483 1.1191 -4.1833 C.ar 1 <1> -0.0063 27 C27 2.6443 2.1663 -4.6490 C.ar 1 <1> -0.0433 28 C28 2.0519 3.0514 -3.7403 C.ar 1 <1> -0.0334 29 C29 2.2635 2.8893 -2.3659 C.ar 1 <1> 0.0549 30 C30 3.0675 1.8421 -1.9002 C.ar 1 <1> 0.0787 31 C31 3.2471 1.7315 -0.4353 C.2 1 <1> 0.2471 32 N32 2.6449 2.6188 0.3513 N.am 1 <1> -0.2465 33 C33 1.8732 3.6187 -0.1530 C.2 1 <1> 0.0944 34 N34 1.6755 3.7692 -1.4494 N.2 1 <1> -0.2809 35 C35 1.2208 4.5894 0.8022 C.3 1 <1> -0.0078 36 O36 3.9400 0.8361 0.0454 O.2 1 <1> -0.3260 37 C37 4.0407 0.2340 -5.0919 C.2 1 <1> -0.0452 38 C38 4.8447 -0.8132 -4.6262 C.2 1 <1> -0.0231 39 H39 5.3684 -4.6267 -2.9268 H 1 <1> 0.2279 40 H40 2.6087 -3.3249 -3.1371 H 1 <1> 0.0612 41 H41 0.6460 -3.2841 -1.6149 H 1 <1> 0.0595 42 H42 3.2162 -4.1608 1.7223 H 1 <1> 0.0595 43 H43 5.1787 -4.2014 0.2001 H 1 <1> 0.0612 44 H44 -0.6074 -4.6577 -0.2172 H 1 <1> 0.1788 45 H45 -1.8323 -2.7538 1.5878 H 1 <1> 0.0595 46 H46 -2.9787 -3.8810 -0.3845 H 1 <1> 0.0291 47 H47 -2.9851 -5.4113 0.5659 H 1 <1> 0.0291 48 H48 -4.3356 -4.3725 2.3185 H 1 <1> 0.0309 49 H49 -4.2274 -2.7705 1.5019 H 1 <1> 0.0309 50 H50 4.6285 -0.2163 -1.2741 H 1 <1> 0.0693 51 H51 2.4804 2.2918 -5.7132 H 1 <1> 0.0674 52 H52 1.4294 3.8622 -4.1009 H 1 <1> 0.0682 53 H53 2.7629 2.5488 1.3418 H 1 <1> 0.2030 54 H54 0.6400 5.3240 0.2251 H 1 <1> 0.0309 55 H55 0.5432 4.0501 1.4804 H 1 <1> 0.0309 56 H56 1.9905 5.1182 1.3835 H 1 <1> 0.0309 57 H57 3.8761 0.3601 -6.1610 H 1 <1> 0.0643 58 H58 5.3055 -1.5017 -5.3330 H 1 <1> 0.0676 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 5 ar 11 8 11 1 12 11 12 2 13 11 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 17 19 1 20 14 20 1 21 20 21 1 22 20 22 1 23 1 23 1 24 23 24 2 25 24 25 1 26 25 26 ar 27 26 27 ar 28 27 28 ar 29 28 29 ar 30 29 30 ar 31 30 25 ar 32 30 31 1 33 31 32 1 34 32 33 1 35 33 34 2 36 34 29 1 37 33 35 1 38 31 36 2 39 26 37 1 40 37 38 2 41 38 23 1 42 4 39 1 43 6 40 1 44 7 41 1 45 9 42 1 46 10 43 1 47 13 44 1 48 14 45 1 49 15 46 1 50 15 47 1 51 16 48 1 52 16 49 1 53 24 50 1 54 27 51 1 55 28 52 1 56 32 53 1 57 35 54 1 58 35 55 1 59 35 56 1 60 37 57 1 61 38 58 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 21 23 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:17 2004 @MOLECULE 21 23 1 42 44 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.1248 -0.5654 0.3979 N.pl3 1 <1> -0.2919 2 C2 -1.1451 0.2635 -0.1982 C.ar 1 <1> 0.0469 3 C3 0.0957 -0.1132 0.3295 C.ar 1 <1> 0.0012 4 C4 1.2607 0.5439 -0.0838 C.ar 1 <1> 0.0401 5 C5 1.1850 1.5777 -1.0248 C.ar 1 <1> 0.0473 6 N6 2.3084 2.1976 -1.4111 N.ar 1 <1> -0.2557 7 C7 3.4990 1.8418 -0.9098 C.ar 1 <1> 0.1868 8 N8 3.6049 0.8565 -0.0078 N.ar 1 <1> -0.2336 9 C9 2.5199 0.1967 0.4202 C.ar 1 <1> 0.1205 10 N10 2.6446 -0.8322 1.3643 N.pl3 1 <1> -0.3270 11 N11 4.6542 2.5120 -1.3364 N.pl3 1 <1> -0.3074 12 C12 -0.0558 1.9544 -1.5526 C.ar 1 <1> -0.0463 13 C13 -1.2209 1.2973 -1.1392 C.ar 1 <1> -0.0456 14 C14 -0.1933 -1.2142 1.2754 C.2 1 <1> -0.0459 15 C15 -1.5169 -1.4226 1.2612 C.2 1 <1> 0.0146 16 C16 -2.2332 -2.4635 2.0880 C.3 1 <1> -0.0283 17 C17 -3.5686 -0.5091 0.1273 C.3 1 <1> 0.0424 18 C18 -4.1287 0.8221 0.6263 C.3 1 <1> -0.0318 19 C19 -5.6496 0.7331 0.7140 C.3 1 <1> -0.0631 20 C20 -3.8101 -0.6317 -1.3765 C.3 1 <1> -0.0318 21 C21 -4.7854 -1.7746 -1.6436 C.3 1 <1> -0.0631 22 H22 1.8076 -1.3364 1.6901 H 1 <1> 0.1733 23 H23 3.5732 -1.0839 1.7321 H 1 <1> 0.1733 24 H24 4.5832 3.2707 -2.0294 H 1 <1> 0.1808 25 H25 5.5739 2.2457 -0.9568 H 1 <1> 0.1808 26 H26 -0.1144 2.7548 -2.2813 H 1 <1> 0.0592 27 H27 -2.1817 1.5890 -1.5477 H 1 <1> 0.0558 28 H28 0.5370 -1.7564 1.8742 H 1 <1> 0.0571 29 H29 -1.4950 -3.0108 2.6925 H 1 <1> 0.0273 30 H30 -2.9560 -1.9770 2.7594 H 1 <1> 0.0273 31 H31 -2.7533 -3.1737 1.4284 H 1 <1> 0.0273 32 H32 -4.0765 -1.3420 0.6354 H 1 <1> 0.0568 33 H33 -3.7269 1.0447 1.6258 H 1 <1> 0.0286 34 H34 -3.8589 1.6263 -0.0740 H 1 <1> 0.0286 35 H35 -6.0445 1.6947 1.0737 H 1 <1> 0.0231 36 H36 -6.0709 0.5222 -0.2799 H 1 <1> 0.0231 37 H37 -5.9389 -0.0594 1.4198 H 1 <1> 0.0231 38 H38 -4.2429 0.3031 -1.7622 H 1 <1> 0.0286 39 H39 -2.8614 -0.8458 -1.8904 H 1 <1> 0.0286 40 H40 -4.9536 -1.8559 -2.7276 H 1 <1> 0.0231 41 H41 -4.3640 -2.7213 -1.2746 H 1 <1> 0.0231 42 H42 -5.7455 -1.5723 -1.1464 H 1 <1> 0.0231 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 4 ar 10 9 10 1 11 7 11 1 12 5 12 ar 13 12 13 ar 14 13 2 ar 15 3 14 1 16 14 15 2 17 15 1 1 18 15 16 1 19 1 17 1 20 17 18 1 21 18 19 1 22 17 20 1 23 20 21 1 24 10 22 1 25 10 23 1 26 11 24 1 27 11 25 1 28 12 26 1 29 13 27 1 30 14 28 1 31 16 29 1 32 16 30 1 33 16 31 1 34 17 32 1 35 18 33 1 36 18 34 1 37 19 35 1 38 19 36 1 39 19 37 1 40 20 38 1 41 20 39 1 42 21 40 1 43 21 41 1 44 21 42 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 16 18 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:17 2004 @MOLECULE 16 18 1 31 33 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.4787 1.5526 -0.7991 N.pl3 1 <1> -0.2949 2 C2 1.5397 0.8868 -0.1407 C.ar 1 <1> 0.0509 3 C3 1.5375 -0.1087 0.8437 C.ar 1 <1> -0.0220 4 C4 2.7488 -0.6078 1.3372 C.ar 1 <1> -0.0639 5 C5 3.9624 -0.1114 0.8463 C.ar 1 <1> -0.0692 6 C6 3.9645 0.8841 -0.1381 C.ar 1 <1> -0.0673 7 C7 2.7532 1.3832 -0.6316 C.ar 1 <1> -0.0417 8 C8 0.3502 -0.7720 1.4996 C.3 1 <1> 0.0191 9 C9 -1.1244 -0.4563 1.1874 C.3 1 <1> 0.0050 10 C10 -1.6559 0.5487 0.1936 C.ar 1 <1> 0.0200 11 C11 -0.9188 1.3951 -0.6433 C.ar 1 <1> 0.0560 12 C12 -1.5811 2.2721 -1.5106 C.ar 1 <1> -0.0415 13 C13 -2.9804 2.3028 -1.5409 C.ar 1 <1> -0.0673 14 C14 -3.7175 1.4565 -0.7040 C.ar 1 <1> -0.0690 15 C15 -3.0552 0.5794 0.1633 C.ar 1 <1> -0.0588 16 N16 -1.7581 -1.7399 0.8531 N.4 1 <1> 0.2239 17 H17 0.7662 2.2558 -1.4946 H 1 <1> 0.1918 18 H18 2.7471 -1.3786 2.0994 H 1 <1> 0.0578 19 H19 4.9003 -0.4978 1.2284 H 1 <1> 0.0575 20 H20 4.9041 1.2685 -0.5182 H 1 <1> 0.0576 21 H21 2.7549 2.1540 -1.3938 H 1 <1> 0.0599 22 H22 0.4572 -1.8478 1.2967 H 1 <1> 0.0366 23 H23 0.4572 -0.5812 2.5776 H 1 <1> 0.0366 24 H24 -1.5380 -0.1253 2.1514 H 1 <1> 0.0900 25 H25 -1.0104 2.9274 -2.1587 H 1 <1> 0.0599 26 H26 -3.4932 2.9819 -2.2124 H 1 <1> 0.0576 27 H27 -4.8010 1.4803 -0.7275 H 1 <1> 0.0575 28 H28 -3.6259 -0.0759 0.8113 H 1 <1> 0.0580 29 H29 -2.7304 -1.5803 0.6404 H 1 <1> 0.2000 30 H30 -1.3083 -2.1458 0.0476 H 1 <1> 0.2000 31 H31 -1.6928 -2.3700 1.6371 H 1 <1> 0.2000 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 3 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 1 1 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 10 ar 18 9 16 1 19 1 17 1 20 4 18 1 21 5 19 1 22 6 20 1 23 7 21 1 24 8 22 1 25 8 23 1 26 9 24 1 27 12 25 1 28 13 26 1 29 14 27 1 30 15 28 1 31 16 29 1 32 16 30 1 33 16 31 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 16 17 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:17 2004 @MOLECULE 16 17 1 32 33 1 0 0 SMALL GASTEIGER @ATOM 1 S1 0.7875 -0.8064 -0.8135 S.3 1 <1> -0.0973 2 C2 2.5282 -1.1022 -0.9376 C.ar 1 <1> 0.0138 3 C3 3.1056 -0.2174 -0.0190 C.ar 1 <1> -0.0060 4 C4 2.1451 0.6323 0.7199 C.2 1 <1> -0.0254 5 C5 0.8498 0.4562 0.4254 C.2 1 <1> 0.0657 6 C6 -0.3003 1.1747 1.0183 C.2 1 <1> 0.1652 7 O7 -0.1097 2.0594 1.8512 O.2 1 <1> -0.3352 8 C8 -1.7078 0.8216 0.6006 C.3 1 <1> 0.0601 9 C9 -2.6973 1.7378 1.3191 C.3 1 <1> -0.0217 10 N10 -4.0520 1.1776 1.2099 N.4 1 <1> 0.2315 11 C11 -4.9825 1.9858 2.0111 C.3 1 <1> -0.0433 12 C12 -4.4765 1.1926 -0.1974 C.3 1 <1> -0.0433 13 C13 4.4958 -0.1856 0.1435 C.ar 1 <1> -0.0497 14 C14 5.3086 -1.0386 -0.6126 C.ar 1 <1> -0.0575 15 C15 4.7312 -1.9234 -1.5312 C.ar 1 <1> -0.0573 16 C16 3.3411 -1.9552 -1.6937 C.ar 1 <1> -0.0462 17 H17 2.4726 1.3597 1.4612 H 1 <1> 0.0678 18 H18 -1.8200 0.9581 -0.4851 H 1 <1> 0.0443 19 H19 -1.9269 -0.2216 0.8721 H 1 <1> 0.0443 20 H20 -2.4289 1.8155 2.3830 H 1 <1> 0.0822 21 H21 -2.6862 2.7353 0.8557 H 1 <1> 0.0822 22 H22 -4.0558 0.2248 1.5387 H 1 <1> 0.2028 23 H23 -5.9930 1.5601 1.9239 H 1 <1> 0.0777 24 H24 -4.6777 1.9713 3.0679 H 1 <1> 0.0777 25 H25 -4.9965 3.0208 1.6390 H 1 <1> 0.0777 26 H26 -3.7754 0.5860 -0.7894 H 1 <1> 0.0777 27 H27 -5.4858 0.7652 -0.2893 H 1 <1> 0.0777 28 H28 -4.4696 2.2237 -0.5803 H 1 <1> 0.0777 29 H29 4.9428 0.4995 0.8548 H 1 <1> 0.0644 30 H30 6.3850 -1.0140 -0.4868 H 1 <1> 0.0637 31 H31 5.3606 -2.5839 -2.1166 H 1 <1> 0.0638 32 H32 2.8941 -2.6403 -2.4050 H 1 <1> 0.0646 @BOND 1 1 2 1 2 2 3 ar 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 2 8 6 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 10 12 1 13 3 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 2 ar 18 4 17 1 19 8 18 1 20 8 19 1 21 9 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 11 24 1 26 11 25 1 27 12 26 1 28 12 27 1 29 12 28 1 30 13 29 1 31 14 30 1 32 15 31 1 33 16 32 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 19 21 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:17 2004 @MOLECULE 19 21 1 37 39 1 0 0 SMALL GASTEIGER @ATOM 1 S1 1.4149 -0.6171 1.4308 S.3 1 <1> -0.0973 2 C2 3.1623 -0.6695 1.7077 C.ar 1 <1> 0.0138 3 C3 3.6915 0.2751 0.8202 C.ar 1 <1> -0.0060 4 C4 2.6920 0.9760 -0.0166 C.2 1 <1> -0.0254 5 C5 1.4120 0.6272 0.1720 C.2 1 <1> 0.0657 6 C6 0.2307 1.1739 -0.5322 C.2 1 <1> 0.1652 7 O7 0.3769 2.0181 -1.4147 O.2 1 <1> -0.3352 8 C8 -1.1542 0.6953 -0.1673 C.3 1 <1> 0.0601 9 C9 -2.1825 1.3754 -1.0700 C.3 1 <1> -0.0210 10 N10 -3.5040 1.3306 -0.4278 N.4 1 <1> 0.2391 11 C11 -3.9610 -0.0640 -0.3439 C.3 1 <1> -0.0078 12 C12 -5.4049 -0.1528 0.1820 C.3 1 <1> 0.0878 13 O13 -6.2878 0.6463 -0.6098 O.3 1 <1> -0.3693 14 C14 -5.8801 2.0165 -0.6436 C.3 1 <1> 0.0878 15 C15 -4.4474 2.1618 -1.1894 C.3 1 <1> -0.0078 16 C16 5.0732 0.4955 0.7744 C.ar 1 <1> -0.0497 17 C17 5.9259 -0.2288 1.6161 C.ar 1 <1> -0.0575 18 C18 5.3968 -1.1734 2.5036 C.ar 1 <1> -0.0573 19 C19 4.0150 -1.3938 2.5494 C.ar 1 <1> -0.0462 20 H20 2.9806 1.7327 -0.7447 H 1 <1> 0.0678 21 H21 -1.2217 -0.3935 -0.3081 H 1 <1> 0.0443 22 H22 -1.3740 0.9524 0.8794 H 1 <1> 0.0443 23 H23 -1.9004 2.4263 -1.2310 H 1 <1> 0.0822 24 H24 -2.2375 0.8498 -2.0347 H 1 <1> 0.0822 25 H25 -3.4374 1.7113 0.5031 H 1 <1> 0.2035 26 H26 -3.9278 -0.5189 -1.3448 H 1 <1> 0.0837 27 H27 -3.3068 -0.6208 0.3430 H 1 <1> 0.0837 28 H28 -5.7467 -1.1974 0.1395 H 1 <1> 0.0613 29 H29 -5.4400 0.2114 1.2193 H 1 <1> 0.0613 30 H30 -6.5599 2.5832 -1.2969 H 1 <1> 0.0613 31 H31 -5.9074 2.4303 0.3752 H 1 <1> 0.0613 32 H32 -4.4227 1.8421 -2.2416 H 1 <1> 0.0837 33 H33 -4.1301 3.2119 -1.1090 H 1 <1> 0.0837 34 H34 5.4829 1.2270 0.0872 H 1 <1> 0.0644 35 H35 6.9958 -0.0582 1.5806 H 1 <1> 0.0637 36 H36 6.0570 -1.7342 3.1553 H 1 <1> 0.0638 37 H37 3.6053 -2.1253 3.2366 H 1 <1> 0.0646 @BOND 1 1 2 1 2 2 3 ar 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 2 8 6 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 10 1 17 3 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 2 ar 22 4 20 1 23 8 21 1 24 8 22 1 25 9 23 1 26 9 24 1 27 10 25 1 28 11 26 1 29 11 27 1 30 12 28 1 31 12 29 1 32 14 30 1 33 14 31 1 34 15 32 1 35 15 33 1 36 16 34 1 37 17 35 1 38 18 36 1 39 19 37 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 14 14 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:17 2004 @MOLECULE 14 14 1 27 27 1 0 0 SMALL GASTEIGER @ATOM 1 C1 4.7867 -1.3611 -0.5515 C.3 1 <1> -0.0371 2 C2 3.1384 -0.8140 -0.4460 C.ar 1 <1> -0.0403 3 C3 2.1447 -1.4333 -1.2135 C.ar 1 <1> -0.0385 4 C4 0.8184 -0.9931 -1.1285 C.ar 1 <1> -0.0247 5 C5 0.4859 0.0665 -0.2761 C.ar 1 <1> 0.0720 6 C6 1.4795 0.6859 0.4914 C.ar 1 <1> -0.0167 7 C7 2.8058 0.2456 0.4065 C.ar 1 <1> -0.0466 8 C8 1.0662 2.0028 1.5509 C.3 1 <1> -0.0352 9 O9 -0.8120 0.4973 -0.1929 O.3 1 <1> -0.3553 10 C10 -1.6877 -0.1804 0.7119 C.3 1 <1> 0.0788 11 C11 -3.0450 0.4808 0.6890 C.2 1 <1> 0.0662 12 O12 -3.2541 1.4186 -0.0629 O.co2 1 <1> -0.5444 13 O13 -4.0054 0.0441 1.4824 O.co2 1 <1> -0.5444 14 C14 2.5581 -2.7502 -2.2729 C.3 1 <1> -0.0371 15 H15 5.4095 -0.7536 0.1216 H 1 <1> 0.0283 16 H16 4.8522 -2.4156 -0.2456 H 1 <1> 0.0283 17 H17 5.1550 -1.2458 -1.5815 H 1 <1> 0.0283 18 H18 0.0490 -1.4727 -1.7227 H 1 <1> 0.0681 19 H19 3.5752 0.7251 1.0008 H 1 <1> 0.0662 20 H20 -0.0139 2.1971 1.4762 H 1 <1> 0.0283 21 H21 1.3116 1.7393 2.5902 H 1 <1> 0.0283 22 H22 1.6145 2.9091 1.2543 H 1 <1> 0.0283 23 H23 -1.7985 -1.2314 0.4069 H 1 <1> 0.0571 24 H24 -1.2829 -0.1269 1.7333 H 1 <1> 0.0571 25 H25 3.6383 -2.9444 -2.1982 H 1 <1> 0.0283 26 H26 2.0100 -3.6565 -1.9762 H 1 <1> 0.0283 27 H27 2.3126 -2.4868 -3.3122 H 1 <1> 0.0283 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 5 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 11 13 1 14 3 14 1 15 1 15 1 16 1 16 1 17 1 17 1 18 4 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 8 22 1 23 10 23 1 24 10 24 1 25 14 25 1 26 14 26 1 27 14 27 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 13 13 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:17 2004 @MOLECULE 13 13 1 24 24 1 0 0 SMALL GASTEIGER @ATOM 1 C1 0.9875 1.7854 1.3813 C.3 1 <1> -0.0352 2 C2 1.4009 0.4685 0.3218 C.ar 1 <1> -0.0168 3 C3 0.4072 -0.1508 -0.4457 C.ar 1 <1> 0.0718 4 C4 0.7398 -1.2104 -1.2982 C.ar 1 <1> -0.0277 5 C5 2.0661 -1.6507 -1.3831 C.ar 1 <1> -0.0497 6 C6 3.0597 -1.0314 -0.6156 C.ar 1 <1> -0.0432 7 C7 2.7272 0.0282 0.2368 C.ar 1 <1> -0.0468 8 C8 4.7081 -1.5785 -0.7212 C.3 1 <1> -0.0374 9 O9 -0.8906 0.2800 -0.3626 O.3 1 <1> -0.3553 10 C10 -1.7663 -0.3978 0.5422 C.3 1 <1> 0.0788 11 C11 -3.1237 0.2634 0.5193 C.2 1 <1> 0.0662 12 O12 -3.3327 1.2012 -0.2325 O.co2 1 <1> -0.5444 13 O13 -4.0840 -0.1733 1.3127 O.co2 1 <1> -0.5444 14 H14 1.8975 2.1333 1.8921 H 1 <1> 0.0283 15 H15 0.5638 2.6167 0.7988 H 1 <1> 0.0283 16 H16 0.2611 1.4469 2.1347 H 1 <1> 0.0283 17 H17 -0.0296 -1.6899 -1.8925 H 1 <1> 0.0678 18 H18 2.3236 -2.4711 -2.0431 H 1 <1> 0.0659 19 H19 3.4966 0.5077 0.8310 H 1 <1> 0.0662 20 H20 4.7638 -2.4113 -1.4377 H 1 <1> 0.0283 21 H21 5.3532 -0.7599 -1.0727 H 1 <1> 0.0283 22 H22 5.0506 -1.9296 0.2633 H 1 <1> 0.0283 23 H23 -1.8771 -1.4488 0.2372 H 1 <1> 0.0571 24 H24 -1.3615 -0.3444 1.5636 H 1 <1> 0.0571 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 3 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 11 13 1 14 1 14 1 15 1 15 1 16 1 16 1 17 4 17 1 18 5 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 8 22 1 23 10 23 1 24 10 24 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 21 21 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:17 2004 @MOLECULE 21 21 1 47 47 1 0 0 SMALL GASTEIGER @ATOM 1 C1 4.6974 -0.6125 0.8651 C.3 1 <1> -0.0352 2 C2 4.6235 -1.1746 -0.7799 C.ar 1 <1> -0.0167 3 C3 3.6900 -0.6242 -1.6664 C.ar 1 <1> 0.0729 4 C4 3.6305 -1.0764 -2.9900 C.ar 1 <1> -0.0276 5 C5 4.5044 -2.0791 -3.4271 C.ar 1 <1> -0.0497 6 C6 5.4378 -2.6294 -2.5406 C.ar 1 <1> -0.0432 7 C7 5.4973 -2.1772 -1.2170 C.ar 1 <1> -0.0468 8 C8 6.5239 -3.8755 -3.0839 C.3 1 <1> -0.0374 9 O9 2.8349 0.3569 -1.2386 O.3 1 <1> -0.3436 10 C10 1.5904 -0.0431 -0.6587 C.3 1 <1> 0.1407 11 C11 0.7863 1.1828 -0.2975 C.2 1 <1> 0.2779 12 O12 1.2217 2.2942 -0.5500 O.2 1 <1> -0.2942 13 O13 -0.4144 1.0491 0.3049 O.3 1 <1> -0.2989 14 C14 -1.1561 2.2369 0.5948 C.3 1 <1> 0.0826 15 C15 -2.4550 1.8649 1.3084 C.3 1 <1> 0.0783 16 O16 -3.2146 0.9773 0.4836 O.3 1 <1> -0.3747 17 C17 -4.3843 0.4957 1.1504 C.3 1 <1> 0.0481 18 C18 -4.9376 -0.7139 0.3984 C.3 1 <1> -0.0297 19 C19 -6.2126 -1.2012 1.0852 C.3 1 <1> -0.0538 20 C20 -6.7405 -2.4361 0.3608 C.3 1 <1> -0.0652 21 C21 -3.2669 3.1284 1.5784 C.3 1 <1> -0.0367 22 H22 5.4878 -1.1629 1.3965 H 1 <1> 0.0283 23 H23 4.9340 0.4615 0.8842 H 1 <1> 0.0283 24 H24 3.7355 -0.7936 1.3670 H 1 <1> 0.0283 25 H25 2.9078 -0.6502 -3.6764 H 1 <1> 0.0678 26 H26 4.4583 -2.4293 -4.4519 H 1 <1> 0.0659 27 H27 6.2200 -2.6034 -0.5306 H 1 <1> 0.0662 28 H28 6.3216 -4.0899 -4.1437 H 1 <1> 0.0283 29 H29 7.5653 -3.5371 -2.9794 H 1 <1> 0.0283 30 H30 6.3667 -4.7923 -2.4967 H 1 <1> 0.0283 31 H31 1.0184 -0.6440 -1.3809 H 1 <1> 0.0700 32 H32 1.7752 -0.6291 0.2536 H 1 <1> 0.0700 33 H33 -0.5659 2.8947 1.2497 H 1 <1> 0.0572 34 H34 -1.4014 2.7611 -0.3406 H 1 <1> 0.0572 35 H35 -2.2276 1.3795 2.2689 H 1 <1> 0.0614 36 H36 -4.1301 0.1913 2.1764 H 1 <1> 0.0560 37 H37 -5.1521 1.2831 1.1722 H 1 <1> 0.0560 38 H38 -5.1769 -0.4317 -0.6375 H 1 <1> 0.0287 39 H39 -4.1971 -1.5273 0.4040 H 1 <1> 0.0287 40 H40 -5.9951 -1.4673 2.1301 H 1 <1> 0.0263 41 H41 -6.9794 -0.4133 1.0506 H 1 <1> 0.0263 42 H42 -7.6577 -2.7801 0.8612 H 1 <1> 0.0230 43 H43 -6.9750 -2.1862 -0.6844 H 1 <1> 0.0230 44 H44 -5.9907 -3.2402 0.3950 H 1 <1> 0.0230 45 H45 -4.1996 2.8519 2.0919 H 1 <1> 0.0255 46 H46 -2.6935 3.8125 2.2211 H 1 <1> 0.0255 47 H47 -3.5146 3.6252 0.6288 H 1 <1> 0.0255 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 3 9 1 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 15 21 1 22 1 22 1 23 1 23 1 24 1 24 1 25 4 25 1 26 5 26 1 27 7 27 1 28 8 28 1 29 8 29 1 30 8 30 1 31 10 31 1 32 10 32 1 33 14 33 1 34 14 34 1 35 15 35 1 36 17 36 1 37 17 37 1 38 18 38 1 39 18 39 1 40 19 40 1 41 19 41 1 42 20 42 1 43 20 43 1 44 20 44 1 45 21 45 1 46 21 46 1 47 21 47 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 21 21 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:18 2004 @MOLECULE 21 21 1 49 49 1 0 0 SMALL GASTEIGER @ATOM 1 C1 5.2116 1.4254 0.2058 C.3 1 <1> -0.0352 2 C2 5.6555 0.2583 -1.0060 C.ar 1 <1> -0.0167 3 C3 4.7325 -0.1141 -1.9905 C.ar 1 <1> 0.0729 4 C4 5.0896 -1.0532 -2.9655 C.ar 1 <1> -0.0276 5 C5 6.3698 -1.6198 -2.9560 C.ar 1 <1> -0.0497 6 C6 7.2928 -1.2473 -1.9715 C.ar 1 <1> -0.0432 7 C7 6.9357 -0.3083 -0.9965 C.ar 1 <1> -0.0468 8 C8 8.8839 -1.9515 -1.9597 C.3 1 <1> -0.0374 9 O9 3.4797 0.4403 -1.9998 O.3 1 <1> -0.3436 10 C10 2.4561 -0.2008 -1.2343 C.3 1 <1> 0.1407 11 C11 1.1535 0.5415 -1.4140 C.2 1 <1> 0.2778 12 O12 1.0987 1.5056 -2.1597 O.2 1 <1> -0.2942 13 O13 0.0496 0.1384 -0.7496 O.3 1 <1> -0.3015 14 C14 -1.1691 0.8508 -0.9783 C.3 1 <1> 0.0567 15 C15 -2.2753 0.2611 -0.1045 C.3 1 <1> -0.0303 16 C16 -3.5876 0.9934 -0.3810 C.3 1 <1> -0.0511 17 C17 -4.6839 0.4331 0.5239 C.3 1 <1> -0.0528 18 C18 -6.0059 1.1352 0.2170 C.3 1 <1> -0.0507 19 C19 -7.0144 0.8285 1.3232 C.3 1 <1> -0.0467 20 C20 -8.2908 1.6299 1.0844 C.3 1 <1> -0.0627 21 C21 -7.3406 -0.6622 1.3151 C.3 1 <1> -0.0627 22 H22 6.0652 1.5823 0.8816 H 1 <1> 0.0283 23 H23 4.9523 2.3818 -0.2717 H 1 <1> 0.0283 24 H24 4.3565 1.0536 0.7893 H 1 <1> 0.0283 25 H25 4.3749 -1.3416 -3.7278 H 1 <1> 0.0678 26 H26 6.6463 -2.3469 -3.7109 H 1 <1> 0.0659 27 H27 7.6504 -0.0199 -0.2342 H 1 <1> 0.0662 28 H28 8.9686 -2.6590 -2.7978 H 1 <1> 0.0283 29 H29 9.6433 -1.1645 -2.0772 H 1 <1> 0.0283 30 H30 9.0476 -2.4927 -1.0162 H 1 <1> 0.0283 31 H31 2.3259 -1.2370 -1.5795 H 1 <1> 0.0700 32 H32 2.7267 -0.1919 -0.1682 H 1 <1> 0.0700 33 H33 -1.0361 1.9110 -0.7171 H 1 <1> 0.0546 34 H34 -1.4625 0.7587 -2.0344 H 1 <1> 0.0546 35 H35 -2.4067 -0.8056 -0.3385 H 1 <1> 0.0286 36 H36 -2.0166 0.3830 0.9576 H 1 <1> 0.0286 37 H37 -3.4672 2.0665 -0.1718 H 1 <1> 0.0266 38 H38 -3.8827 0.8467 -1.4304 H 1 <1> 0.0266 39 H39 -4.8029 -0.6452 0.3420 H 1 <1> 0.0265 40 H40 -4.4237 0.6091 1.5780 H 1 <1> 0.0265 41 H41 -5.8485 2.2228 0.1703 H 1 <1> 0.0268 42 H42 -6.4071 0.7728 -0.7409 H 1 <1> 0.0268 43 H43 -6.5864 1.0908 2.3019 H 1 <1> 0.0295 44 H44 -9.0108 1.4034 1.8846 H 1 <1> 0.0232 45 H45 -8.0660 2.7065 1.0991 H 1 <1> 0.0232 46 H46 -8.7324 1.3522 0.1160 H 1 <1> 0.0232 47 H47 -6.4157 -1.2321 1.4878 H 1 <1> 0.0232 48 H48 -8.0585 -0.8934 2.1157 H 1 <1> 0.0232 49 H49 -7.7611 -0.9489 0.3400 H 1 <1> 0.0232 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 3 9 1 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 19 21 1 22 1 22 1 23 1 23 1 24 1 24 1 25 4 25 1 26 5 26 1 27 7 27 1 28 8 28 1 29 8 29 1 30 8 30 1 31 10 31 1 32 10 32 1 33 14 33 1 34 14 34 1 35 15 35 1 36 15 36 1 37 16 37 1 38 16 38 1 39 17 39 1 40 17 40 1 41 18 41 1 42 18 42 1 43 19 43 1 44 20 44 1 45 20 45 1 46 20 46 1 47 21 47 1 48 21 48 1 49 21 49 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 15 15 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:18 2004 @MOLECULE 15 15 1 30 30 1 0 0 SMALL GASTEIGER @ATOM 1 C1 2.8845 1.4347 -1.3553 C.3 1 <1> -0.0352 2 C2 2.9042 0.1712 -0.1591 C.ar 1 <1> -0.0168 3 C3 1.6998 -0.3511 0.3273 C.ar 1 <1> 0.0715 4 C4 1.7156 -1.3677 1.2897 C.ar 1 <1> -0.0277 5 C5 2.9359 -1.8619 1.7658 C.ar 1 <1> -0.0497 6 C6 4.1403 -1.3396 1.2795 C.ar 1 <1> -0.0432 7 C7 4.1245 -0.3230 0.3170 C.ar 1 <1> -0.0468 8 C8 5.6569 -1.9539 1.8712 C.3 1 <1> -0.0374 9 O9 0.5056 0.1325 -0.1386 O.3 1 <1> -0.3596 10 C10 -0.6984 -0.4247 0.3949 C.3 1 <1> 0.0431 11 C11 -1.9044 0.2574 -0.2494 C.3 1 <1> -0.0282 12 C12 -3.1905 -0.3063 0.3532 C.3 1 <1> -0.0149 13 C13 -4.3829 0.3375 -0.3129 C.2 1 <1> 0.0435 14 O14 -4.2169 1.1441 -1.2131 O.co2 1 <1> -0.5464 15 O15 -5.6048 0.0275 0.0786 O.co2 1 <1> -0.5464 16 H16 3.9204 1.7068 -1.6059 H 1 <1> 0.0283 17 H17 2.3767 1.0820 -2.2651 H 1 <1> 0.0283 18 H18 2.3680 2.3204 -0.9569 H 1 <1> 0.0283 19 H19 0.7830 -1.7722 1.6662 H 1 <1> 0.0678 20 H20 2.9482 -2.6490 2.5110 H 1 <1> 0.0659 21 H21 5.0571 0.0814 -0.0596 H 1 <1> 0.0662 22 H22 5.4592 -2.7404 2.6144 H 1 <1> 0.0283 23 H23 6.2372 -2.3832 1.0412 H 1 <1> 0.0283 24 H24 6.2284 -1.1448 2.3493 H 1 <1> 0.0283 25 H25 -0.7398 -1.5019 0.1762 H 1 <1> 0.0527 26 H26 -0.7355 -0.2610 1.4820 H 1 <1> 0.0527 27 H27 -1.8666 1.3400 -0.0587 H 1 <1> 0.0287 28 H28 -1.9057 0.0673 -1.3328 H 1 <1> 0.0287 29 H29 -3.2345 -1.3930 0.1886 H 1 <1> 0.0309 30 H30 -3.2242 -0.0886 1.4309 H 1 <1> 0.0309 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 3 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 13 15 1 16 1 16 1 17 1 17 1 18 1 18 1 19 4 19 1 20 5 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 8 24 1 25 10 25 1 26 10 26 1 27 11 27 1 28 11 28 1 29 12 29 1 30 12 30 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 29 30 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:18 2004 @MOLECULE 29 30 1 56 57 1 0 0 SMALL GASTEIGER @ATOM 1 O1 -7.2772 1.1571 3.2875 O.3 1 <1> -0.3640 2 C2 -6.8018 2.3509 2.7747 C.3 1 <1> 0.0866 3 C3 -6.1629 1.0384 2.4762 C.3 1 <1> 0.1050 4 C4 -4.8328 0.7187 3.1154 C.2 1 <1> -0.0390 5 C5 -3.9657 -0.0891 2.4899 C.2 1 <1> 0.0093 6 C6 -4.3188 -0.6797 1.1458 C.3 1 <1> -0.0210 7 C7 -4.1729 0.3890 0.0664 C.3 1 <1> -0.0601 8 C8 -2.6620 -0.4024 3.1164 C.2 1 <1> 0.1566 9 O9 -2.5103 -0.2538 4.3279 O.2 1 <1> -0.3375 10 C10 -1.5180 -0.9046 2.2683 C.3 1 <1> 0.0737 11 C11 -1.1884 -2.3446 2.6587 C.3 1 <1> 0.0720 12 O12 -2.0374 -3.2405 1.9367 O.3 1 <1> -0.3787 13 C13 -2.2361 -4.4715 2.6369 C.3 1 <1> 0.0368 14 C14 0.2697 -2.6422 2.3209 C.3 1 <1> -0.0374 15 C15 -0.3056 -0.0325 2.4911 C.2 1 <1> -0.0676 16 C16 -0.1088 1.0495 1.7256 C.2 1 <1> -0.0645 17 C17 1.0796 1.9043 1.9440 C.2 1 <1> -0.0608 18 C18 1.2562 3.0077 1.2046 C.2 1 <1> -0.0515 19 C19 2.4445 3.8625 1.4230 C.ar 1 <1> -0.0092 20 C20 3.0084 4.5645 0.3510 C.ar 1 <1> 0.0334 21 C21 4.1325 5.3730 0.5576 C.ar 1 <1> 0.0719 22 C22 4.6927 5.4795 1.8362 C.ar 1 <1> -0.0292 23 C23 4.1288 4.7775 2.9082 C.ar 1 <1> -0.0534 24 C24 3.0047 3.9690 2.7016 C.ar 1 <1> -0.0482 25 O25 4.6844 6.0600 -0.4914 O.3 1 <1> -0.3750 26 C26 2.4162 4.4519 -1.0007 C.2 1 <1> 0.0812 27 O27 1.8419 3.4277 -1.3316 O.co2 1 <1> -0.5382 28 O28 2.5095 5.4596 -1.8482 O.co2 1 <1> -0.5382 29 C29 -7.5997 3.0435 1.6736 C.3 1 <1> -0.0359 30 H30 -6.3145 3.1050 3.4101 H 1 <1> 0.0623 31 H31 -6.2151 0.5786 1.4783 H 1 <1> 0.0668 32 H32 -4.5782 1.1446 4.0848 H 1 <1> 0.0620 33 H33 -3.6399 -1.5138 0.9149 H 1 <1> 0.0324 34 H34 -5.3597 -1.0352 1.1564 H 1 <1> 0.0324 35 H35 -4.4318 -0.0492 -0.9088 H 1 <1> 0.0234 36 H36 -4.8538 1.2275 0.2743 H 1 <1> 0.0234 37 H37 -3.1340 0.7489 0.0328 H 1 <1> 0.0234 38 H38 -1.7942 -0.8600 1.2045 H 1 <1> 0.0492 39 H39 -1.3351 -2.4811 3.7402 H 1 <1> 0.0607 40 H40 -2.8935 -5.1209 2.0401 H 1 <1> 0.0524 41 H41 -1.2713 -4.9783 2.7857 H 1 <1> 0.0524 42 H42 -2.7117 -4.2773 3.6095 H 1 <1> 0.0524 43 H43 0.4985 -3.6800 2.6049 H 1 <1> 0.0255 44 H44 0.4366 -2.5215 1.2404 H 1 <1> 0.0255 45 H45 0.9304 -1.9638 2.8805 H 1 <1> 0.0255 46 H46 0.4088 -0.2829 3.2739 H 1 <1> 0.0584 47 H47 -0.8232 1.2999 0.9428 H 1 <1> 0.0615 48 H48 1.8104 1.6365 2.7056 H 1 <1> 0.0619 49 H49 0.5254 3.2755 0.4430 H 1 <1> 0.0632 50 H50 5.5631 6.1055 1.9962 H 1 <1> 0.0671 51 H51 4.5626 4.8600 3.8982 H 1 <1> 0.0649 52 H52 2.5681 3.4254 3.5316 H 1 <1> 0.0654 53 H53 4.1851 5.8762 -1.2784 H 1 <1> 0.1943 54 H54 -7.0827 3.9708 1.3859 H 1 <1> 0.0255 55 H55 -7.6734 2.3869 0.7942 H 1 <1> 0.0255 56 H56 -8.6061 3.2936 2.0403 H 1 <1> 0.0255 @BOND 1 1 2 1 2 2 3 1 3 3 1 1 4 3 4 1 5 4 5 2 6 5 6 1 7 6 7 1 8 5 8 1 9 8 9 2 10 8 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 11 14 1 15 10 15 1 16 15 16 2 17 16 17 1 18 17 18 2 19 18 19 1 20 19 20 ar 21 20 21 ar 22 21 22 ar 23 22 23 ar 24 23 24 ar 25 24 19 ar 26 21 25 1 27 20 26 1 28 26 27 1 29 26 28 1 30 2 29 1 31 2 30 1 32 3 31 1 33 4 32 1 34 6 33 1 35 6 34 1 36 7 35 1 37 7 36 1 38 7 37 1 39 10 38 1 40 11 39 1 41 13 40 1 42 13 41 1 43 13 42 1 44 14 43 1 45 14 44 1 46 14 45 1 47 15 46 1 48 16 47 1 49 17 48 1 50 18 49 1 51 22 50 1 52 23 51 1 53 24 52 1 54 25 53 1 55 29 54 1 56 29 55 1 57 29 56 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 28 29 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:18 2004 @MOLECULE 28 29 1 53 54 1 0 0 SMALL GASTEIGER @ATOM 1 O1 -7.1907 0.4446 -0.5811 O.3 1 <1> -0.3640 2 C2 -6.6387 1.7016 -0.7523 C.3 1 <1> 0.0866 3 C3 -6.0055 0.4667 -1.2944 C.3 1 <1> 0.1050 4 C4 -4.7524 -0.0547 -0.6325 C.2 1 <1> -0.0393 5 C5 -3.6135 -0.1466 -1.3325 C.2 1 <1> 0.0065 6 C6 -3.5831 0.2714 -2.7832 C.3 1 <1> -0.0301 7 C7 -2.3853 -0.6576 -0.6838 C.2 1 <1> 0.1564 8 O8 -2.4578 -1.2423 0.3959 O.2 1 <1> -0.3375 9 C9 -1.0433 -0.4614 -1.3475 C.3 1 <1> 0.0737 10 C10 -0.4266 -1.8235 -1.6623 C.3 1 <1> 0.0720 11 O11 -1.2308 -2.4978 -2.6337 O.3 1 <1> -0.3787 12 C12 -1.1523 -3.9194 -2.5005 C.3 1 <1> 0.0368 13 C13 0.9823 -1.6285 -2.2151 C.3 1 <1> -0.0374 14 C14 -0.1295 0.3024 -0.4191 C.2 1 <1> -0.0676 15 C15 0.7397 1.1924 -0.9171 C.2 1 <1> -0.0645 16 C16 1.6353 1.9409 -0.0071 C.2 1 <1> -0.0608 17 C17 2.4783 2.8577 -0.5014 C.2 1 <1> -0.0515 18 C18 3.3739 3.6063 0.4086 C.ar 1 <1> -0.0092 19 C19 4.6572 3.9708 -0.0158 C.ar 1 <1> 0.0334 20 C20 5.5044 4.6789 0.8449 C.ar 1 <1> 0.0719 21 C21 5.0682 5.0225 2.1301 C.ar 1 <1> -0.0292 22 C22 3.7849 4.6580 2.5545 C.ar 1 <1> -0.0534 23 C23 2.9377 3.9499 1.6938 C.ar 1 <1> -0.0482 24 O24 6.7603 5.0356 0.4296 O.3 1 <1> -0.3750 25 C25 5.1183 3.6076 -1.3745 C.2 1 <1> 0.0812 26 O26 4.7047 2.5912 -1.9076 O.co2 1 <1> -0.5382 27 O27 5.9772 4.3833 -2.0093 O.co2 1 <1> -0.5382 28 C28 -7.3079 2.6682 -1.7252 C.3 1 <1> -0.0359 29 H29 -6.1979 2.2633 0.0845 H 1 <1> 0.0623 30 H30 -5.9708 0.2552 -2.3733 H 1 <1> 0.0668 31 H31 -4.7743 -0.3560 0.4138 H 1 <1> 0.0620 32 H32 -4.5846 0.6190 -3.0768 H 1 <1> 0.0291 33 H33 -2.8642 1.0922 -2.9221 H 1 <1> 0.0291 34 H34 -3.3017 -0.5844 -3.4143 H 1 <1> 0.0291 35 H35 -1.1666 0.1162 -2.2755 H 1 <1> 0.0492 36 H36 -0.3653 -2.4267 -0.7445 H 1 <1> 0.0607 37 H37 -1.7865 -4.3866 -3.2683 H 1 <1> 0.0524 38 H38 -0.1137 -4.2527 -2.6426 H 1 <1> 0.0524 39 H39 -1.5110 -4.2234 -1.5061 H 1 <1> 0.0524 40 H40 1.4187 -2.6131 -2.4389 H 1 <1> 0.0255 41 H41 0.9433 -1.0353 -3.1406 H 1 <1> 0.0255 42 H42 1.6107 -1.1194 -1.4695 H 1 <1> 0.0255 43 H43 -0.1769 0.1299 0.6551 H 1 <1> 0.0584 44 H44 0.7871 1.3649 -1.9913 H 1 <1> 0.0615 45 H45 1.6092 1.7466 1.0641 H 1 <1> 0.0619 46 H46 2.5044 3.0520 -1.5726 H 1 <1> 0.0632 47 H47 5.7241 5.5708 2.7966 H 1 <1> 0.0671 48 H48 3.4472 4.9241 3.5496 H 1 <1> 0.0649 49 H49 1.9440 3.6677 2.0224 H 1 <1> 0.0654 50 H50 6.8916 4.7266 -0.4591 H 1 <1> 0.1943 51 H51 -6.7429 3.6119 -1.7379 H 1 <1> 0.0255 52 H52 -7.3109 2.2389 -2.7379 H 1 <1> 0.0255 53 H53 -8.3391 2.8725 -1.4013 H 1 <1> 0.0255 @BOND 1 1 2 1 2 2 3 1 3 3 1 1 4 3 4 1 5 4 5 2 6 5 6 1 7 5 7 1 8 7 8 2 9 7 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 10 13 1 14 9 14 1 15 14 15 2 16 15 16 1 17 16 17 2 18 17 18 1 19 18 19 ar 20 19 20 ar 21 20 21 ar 22 21 22 ar 23 22 23 ar 24 23 18 ar 25 20 24 1 26 19 25 1 27 25 26 1 28 25 27 1 29 2 28 1 30 2 29 1 31 3 30 1 32 4 31 1 33 6 32 1 34 6 33 1 35 6 34 1 36 9 35 1 37 10 36 1 38 12 37 1 39 12 38 1 40 12 39 1 41 13 40 1 42 13 41 1 43 13 42 1 44 14 43 1 45 15 44 1 46 16 45 1 47 17 46 1 48 21 47 1 49 22 48 1 50 23 49 1 51 24 50 1 52 28 51 1 53 28 52 1 54 28 53 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 14 16 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:18 2004 @MOLECULE 14 16 1 38 40 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -1.4711 -2.1589 -0.1113 N.4 1 <1> 0.2292 2 C2 -0.5381 -1.1282 0.3661 C.3 1 <1> -0.0108 3 C3 0.8781 -1.7306 0.4226 C.3 1 <1> -0.0014 4 C4 1.8755 -0.6542 0.8895 C.3 1 <1> -0.0259 5 C5 1.8586 0.5253 -0.1003 C.3 1 <1> -0.0418 6 C6 0.4424 1.1278 -0.1569 C.3 1 <1> -0.0259 7 C7 -0.5551 0.0514 -0.6238 C.3 1 <1> -0.0014 8 C8 0.0407 1.6270 1.2435 C.3 1 <1> -0.0443 9 C9 0.0577 0.4474 2.2334 C.3 1 <1> -0.0347 10 C10 -0.9398 -0.6290 1.7665 C.3 1 <1> -0.0040 11 C11 1.4738 -0.1550 2.2899 C.3 1 <1> -0.0443 12 C12 0.4207 2.2932 -1.1417 C.3 1 <1> -0.0593 13 C13 3.2762 -1.2575 0.9433 C.3 1 <1> -0.0593 14 C14 -2.7936 -1.5572 -0.3346 C.3 1 <1> -0.0444 15 H15 -1.1377 -2.5456 -0.9804 H 1 <1> 0.2016 16 H16 -1.5570 -2.8884 0.5790 H 1 <1> 0.2016 17 H17 0.8990 -2.5683 1.1351 H 1 <1> 0.0328 18 H18 1.1746 -2.0810 -0.5770 H 1 <1> 0.0328 19 H19 2.5628 1.3019 0.2328 H 1 <1> 0.0276 20 H20 2.1361 0.1733 -1.1048 H 1 <1> 0.0276 21 H21 -1.5704 0.4732 -0.6575 H 1 <1> 0.0328 22 H22 -0.2683 -0.3159 -1.6202 H 1 <1> 0.0328 23 H23 0.7549 2.3900 1.5866 H 1 <1> 0.0273 24 H24 -0.9740 2.0504 1.2117 H 1 <1> 0.0273 25 H25 -0.2164 0.7996 3.2387 H 1 <1> 0.0303 26 H26 -0.9257 -1.4787 2.4649 H 1 <1> 0.0325 27 H27 -1.9523 -0.2022 1.7154 H 1 <1> 0.0325 28 H28 2.1927 0.6118 2.6143 H 1 <1> 0.0273 29 H29 1.4903 -1.0042 2.9888 H 1 <1> 0.0273 30 H30 0.7089 1.9258 -2.1377 H 1 <1> 0.0235 31 H31 -0.5919 2.7193 -1.1963 H 1 <1> 0.0235 32 H32 1.1362 3.0660 -0.8242 H 1 <1> 0.0235 33 H33 3.5529 -1.6105 -0.0611 H 1 <1> 0.0235 34 H34 4.0005 -0.4957 1.2673 H 1 <1> 0.0235 35 H35 3.2913 -2.1093 1.6391 H 1 <1> 0.0235 36 H36 -3.4851 -2.3347 -0.6914 H 1 <1> 0.0777 37 H37 -3.1794 -1.1394 0.6069 H 1 <1> 0.0777 38 H38 -2.7219 -0.7654 -1.0947 H 1 <1> 0.0777 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 2 1 8 6 8 1 9 8 9 1 10 9 10 1 11 10 2 1 12 9 11 1 13 11 4 1 14 6 12 1 15 4 13 1 16 1 14 1 17 1 15 1 18 1 16 1 19 3 17 1 20 3 18 1 21 5 19 1 22 5 20 1 23 7 21 1 24 7 22 1 25 8 23 1 26 8 24 1 27 9 25 1 28 10 26 1 29 10 27 1 30 11 28 1 31 11 29 1 32 12 30 1 33 12 31 1 34 12 32 1 35 13 33 1 36 13 34 1 37 13 35 1 38 14 36 1 39 14 37 1 40 14 38 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 15 17 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:18 2004 @MOLECULE 15 17 1 41 43 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.1819 -1.0657 -0.0320 N.4 1 <1> 0.2352 2 C2 -0.8449 -0.5184 0.2394 C.3 1 <1> -0.0093 3 C3 0.1535 -1.6853 0.3543 C.3 1 <1> -0.0014 4 C4 1.5671 -1.1285 0.6058 C.3 1 <1> -0.0259 5 C5 1.9757 -0.2168 -0.5660 C.3 1 <1> -0.0418 6 C6 0.9774 0.9502 -0.6809 C.3 1 <1> -0.0259 7 C7 -0.4363 0.3934 -0.9324 C.3 1 <1> -0.0014 8 C8 0.9840 1.7621 0.6277 C.3 1 <1> -0.0443 9 C9 0.5753 0.8503 1.7996 C.3 1 <1> -0.0347 10 C10 -0.8383 0.2935 1.5480 C.3 1 <1> -0.0039 11 C11 1.5737 -0.3166 1.9144 C.3 1 <1> -0.0443 12 C12 1.3760 1.8524 -1.8453 C.3 1 <1> -0.0593 13 C13 2.5510 -2.2895 0.7185 C.3 1 <1> -0.0593 14 C14 -3.0341 -0.0149 -0.6070 C.3 1 <1> -0.0428 15 C15 -2.7778 -1.5480 1.2223 C.3 1 <1> -0.0428 16 H16 -2.1111 -1.8389 -0.6748 H 1 <1> 0.2033 17 H17 -0.1279 -2.3355 1.1957 H 1 <1> 0.0328 18 H18 0.1601 -2.2641 -0.5811 H 1 <1> 0.0328 19 H19 2.9815 0.1914 -0.3879 H 1 <1> 0.0276 20 H20 1.9641 -0.7890 -1.5054 H 1 <1> 0.0276 21 H21 -1.1559 1.2221 -1.0063 H 1 <1> 0.0328 22 H22 -0.4455 -0.1953 -1.8615 H 1 <1> 0.0328 23 H23 1.9936 2.1551 0.8178 H 1 <1> 0.0273 24 H24 0.2659 2.5922 0.5553 H 1 <1> 0.0273 25 H25 0.5900 1.4212 2.7397 H 1 <1> 0.0303 26 H26 -1.1325 -0.3661 2.3776 H 1 <1> 0.0325 27 H27 -1.5550 1.1229 1.4560 H 1 <1> 0.0325 28 H28 2.5873 0.0751 2.0852 H 1 <1> 0.0273 29 H29 1.2820 -0.9768 2.7444 H 1 <1> 0.0273 30 H30 1.3680 1.2630 -2.7740 H 1 <1> 0.0235 31 H31 0.6586 2.6807 -1.9407 H 1 <1> 0.0235 32 H32 2.3885 2.2501 -1.6822 H 1 <1> 0.0235 33 H33 2.5383 -2.8622 -0.2206 H 1 <1> 0.0235 34 H34 3.5672 -1.9048 0.8896 H 1 <1> 0.0235 35 H35 2.2565 -2.9518 1.5459 H 1 <1> 0.0235 36 H36 -4.0319 -0.4325 -0.8069 H 1 <1> 0.0778 37 H37 -3.1309 0.8198 0.1028 H 1 <1> 0.0778 38 H38 -2.6004 0.3446 -1.5518 H 1 <1> 0.0778 39 H39 -2.1344 -2.3334 1.6457 H 1 <1> 0.0778 40 H40 -2.8549 -0.7209 1.9433 H 1 <1> 0.0778 41 H41 -3.7750 -1.9689 1.0263 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 2 1 8 6 8 1 9 8 9 1 10 9 10 1 11 10 2 1 12 9 11 1 13 11 4 1 14 6 12 1 15 4 13 1 16 1 14 1 17 1 15 1 18 1 16 1 19 3 17 1 20 3 18 1 21 5 19 1 22 5 20 1 23 7 21 1 24 7 22 1 25 8 23 1 26 8 24 1 27 9 25 1 28 10 26 1 29 10 27 1 30 11 28 1 31 11 29 1 32 12 30 1 33 12 31 1 34 12 32 1 35 13 33 1 36 13 34 1 37 13 35 1 38 14 36 1 39 14 37 1 40 14 38 1 41 15 39 1 42 15 40 1 43 15 41 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 15 17 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:18 2004 @MOLECULE 15 17 1 41 43 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.6893 -1.3115 -1.7756 N.4 1 <1> 0.2312 2 C2 0.2209 -0.9318 -0.6855 C.3 1 <1> -0.0105 3 C3 1.6676 -0.9732 -1.2118 C.3 1 <1> -0.0014 4 C4 2.6338 -0.5456 -0.0915 C.3 1 <1> -0.0259 5 C5 2.2931 0.8863 0.3614 C.3 1 <1> -0.0418 6 C6 0.8464 0.9278 0.8877 C.3 1 <1> -0.0259 7 C7 -0.1198 0.5002 -0.2327 C.3 1 <1> -0.0014 8 C8 0.7066 -0.0350 2.0814 C.3 1 <1> -0.0443 9 C9 1.0473 -1.4670 1.6285 C.3 1 <1> -0.0347 10 C10 0.0811 -1.8946 0.5082 C.3 1 <1> -0.0040 11 C11 2.4940 -1.5084 1.1023 C.3 1 <1> -0.0443 12 C12 0.5035 2.3470 1.3316 C.3 1 <1> -0.0593 13 C13 4.0649 -0.5888 -0.6193 C.3 1 <1> -0.0593 14 C14 -2.0803 -1.1104 -1.3449 C.3 1 <1> -0.0361 15 C15 -2.9462 -2.2505 -1.8732 C.3 1 <1> -0.0245 16 H16 -0.5120 -0.7371 -2.5847 H 1 <1> 0.2019 17 H17 -0.5571 -2.2833 -2.0084 H 1 <1> 0.2019 18 H18 1.9202 -1.9958 -1.5286 H 1 <1> 0.0328 19 H19 1.7762 -0.2804 -2.0592 H 1 <1> 0.0328 20 H20 2.9744 1.1944 1.1682 H 1 <1> 0.0276 21 H21 2.3824 1.5778 -0.4894 H 1 <1> 0.0276 22 H22 -1.1546 0.5191 0.1397 H 1 <1> 0.0328 23 H23 -0.0181 1.1790 -1.0922 H 1 <1> 0.0328 24 H24 1.4010 0.2599 2.8818 H 1 <1> 0.0273 25 H25 -0.3273 -0.0167 2.4563 H 1 <1> 0.0273 26 H26 0.9614 -2.1583 2.4798 H 1 <1> 0.0303 27 H27 0.3251 -2.9138 0.1740 H 1 <1> 0.0325 28 H28 -0.9552 -1.8583 0.8753 H 1 <1> 0.0325 29 H29 3.1886 -1.1950 1.8956 H 1 <1> 0.0273 30 H30 2.7406 -2.5272 0.7688 H 1 <1> 0.0273 31 H31 0.6065 3.0258 0.4722 H 1 <1> 0.0235 32 H32 -0.5335 2.3857 1.6963 H 1 <1> 0.0235 33 H33 1.1928 2.6683 2.1263 H 1 <1> 0.0235 34 H34 4.1535 0.1018 -1.4709 H 1 <1> 0.0235 35 H35 4.7652 -0.2766 0.1694 H 1 <1> 0.0235 36 H36 4.3097 -1.6067 -0.9567 H 1 <1> 0.0235 37 H37 -2.1332 -1.1028 -0.2462 H 1 <1> 0.0811 38 H38 -2.4610 -0.1592 -1.7453 H 1 <1> 0.0811 39 H39 -3.9847 -2.0924 -1.5467 H 1 <1> 0.0281 40 H40 -2.9150 -2.2668 -2.9726 H 1 <1> 0.0281 41 H41 -2.5873 -3.2104 -1.4735 H 1 <1> 0.0281 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 2 1 8 6 8 1 9 8 9 1 10 9 10 1 11 10 2 1 12 9 11 1 13 11 4 1 14 6 12 1 15 4 13 1 16 1 14 1 17 14 15 1 18 1 16 1 19 1 17 1 20 3 18 1 21 3 19 1 22 5 20 1 23 5 21 1 24 7 22 1 25 7 23 1 26 8 24 1 27 8 25 1 28 9 26 1 29 10 27 1 30 10 28 1 31 11 29 1 32 11 30 1 33 12 31 1 34 12 32 1 35 12 33 1 36 13 34 1 37 13 35 1 38 13 36 1 39 14 37 1 40 14 38 1 41 15 39 1 42 15 40 1 43 15 41 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 17 20 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:18 2004 @MOLECULE 17 20 1 39 42 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -3.5250 -1.4794 1.5229 N.4 1 <1> 0.2230 2 C2 -2.6994 -0.9938 0.4078 C.3 1 <1> -0.0122 3 C3 -1.2834 -0.6944 0.9342 C.3 1 <1> 0.0027 4 C4 -0.3942 -0.2154 -0.2283 C.3 1 <1> 0.0016 5 C5 -0.3200 -1.3145 -1.3044 C.3 1 <1> -0.0401 6 C6 -1.7360 -1.6138 -1.8309 C.3 1 <1> -0.0346 7 C7 -2.6252 -2.0928 -0.6684 C.3 1 <1> -0.0040 8 C8 -2.3368 -0.3351 -2.4436 C.3 1 <1> -0.0469 9 C9 -2.4110 0.7640 -1.3674 C.3 1 <1> -0.0346 10 C10 -3.3002 0.2850 -0.2049 C.3 1 <1> -0.0040 11 C11 -0.9950 1.0633 -0.8410 C.3 1 <1> -0.0401 12 C12 0.9942 0.0781 0.2879 C.ar 1 <1> -0.0410 13 C13 1.5303 1.3652 0.1618 C.ar 1 <1> -0.0580 14 C14 2.8175 1.6373 0.6404 C.ar 1 <1> -0.0615 15 C15 3.5686 0.6223 1.2450 C.ar 1 <1> -0.0617 16 C16 3.0325 -0.6648 1.3711 C.ar 1 <1> -0.0615 17 C17 1.7453 -0.9370 0.8925 C.ar 1 <1> -0.0580 18 H18 -3.1067 -2.3147 1.9015 H 1 <1> 0.1999 19 H19 -3.5719 -0.7790 2.2463 H 1 <1> 0.1999 20 H20 -4.4528 -1.6969 1.1944 H 1 <1> 0.1999 21 H21 -1.3286 0.0967 1.6972 H 1 <1> 0.0331 22 H22 -0.8451 -1.6065 1.3652 H 1 <1> 0.0331 23 H23 0.3068 -0.9748 -2.1420 H 1 <1> 0.0276 24 H24 0.1001 -2.2338 -0.8704 H 1 <1> 0.0276 25 H25 -1.6888 -2.3896 -2.6092 H 1 <1> 0.0303 26 H26 -3.6409 -2.2998 -1.0365 H 1 <1> 0.0325 27 H27 -2.1962 -3.0013 -0.2205 H 1 <1> 0.0325 28 H28 -1.7010 0.0173 -3.2691 H 1 <1> 0.0271 29 H29 -3.3522 -0.5402 -2.8135 H 1 <1> 0.0271 30 H30 -2.8280 1.6845 -1.8018 H 1 <1> 0.0303 31 H31 -3.3498 1.0625 0.5716 H 1 <1> 0.0325 32 H32 -4.3110 0.0609 -0.5763 H 1 <1> 0.0325 33 H33 -0.3522 1.3974 -1.6687 H 1 <1> 0.0276 34 H34 -1.0422 1.8416 -0.0651 H 1 <1> 0.0276 35 H35 0.9487 2.1511 -0.3064 H 1 <1> 0.0620 36 H36 3.2326 2.6339 0.5428 H 1 <1> 0.0618 37 H37 4.5653 0.8330 1.6155 H 1 <1> 0.0618 38 H38 3.6141 -1.4507 1.8393 H 1 <1> 0.0618 39 H39 1.3302 -1.9336 0.9900 H 1 <1> 0.0620 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 2 1 8 6 8 1 9 8 9 1 10 9 10 1 11 10 2 1 12 9 11 1 13 11 4 1 14 4 12 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 12 ar 21 1 18 1 22 1 19 1 23 1 20 1 24 3 21 1 25 3 22 1 26 5 23 1 27 5 24 1 28 6 25 1 29 7 26 1 30 7 27 1 31 8 28 1 32 8 29 1 33 9 30 1 34 10 31 1 35 10 32 1 36 11 33 1 37 11 34 1 38 13 35 1 39 14 36 1 40 15 37 1 41 16 38 1 42 17 39 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 19 22 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:18 2004 @MOLECULE 19 22 1 45 48 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.7609 2.4087 -1.2073 N.4 1 <1> 0.2230 2 C2 -2.2047 1.0539 -1.3339 C.3 1 <1> -0.0119 3 C3 -3.0789 0.0818 -0.5199 C.3 1 <1> -0.0012 4 C4 -2.4916 -1.3385 -0.6140 C.3 1 <1> -0.0231 5 C5 -1.0591 -1.3402 -0.0487 C.3 1 <1> -0.0373 6 C6 -0.1849 -0.3683 -0.8627 C.3 1 <1> 0.0019 7 C7 -0.7722 1.0522 -0.7686 C.3 1 <1> 0.0028 8 C8 -0.1558 -0.8152 -2.3362 C.3 1 <1> -0.0401 9 C9 -1.5883 -0.8135 -2.9015 C.3 1 <1> -0.0344 10 C10 -2.1756 0.6070 -2.8073 C.3 1 <1> -0.0040 11 C11 -2.4625 -1.7854 -2.0874 C.3 1 <1> -0.0441 12 C12 1.2197 -0.3700 -0.3084 C.ar 1 <1> -0.0410 13 C13 2.2707 -0.9003 -1.0663 C.ar 1 <1> -0.0580 14 C14 3.5730 -0.9018 -0.5524 C.ar 1 <1> -0.0615 15 C15 3.8243 -0.3731 0.7194 C.ar 1 <1> -0.0617 16 C16 2.7733 0.1572 1.4772 C.ar 1 <1> -0.0615 17 C17 1.4710 0.1587 0.9633 C.ar 1 <1> -0.0580 18 C18 -3.3534 -2.3045 0.1979 C.3 1 <1> -0.0500 19 C19 -2.5771 -3.5951 0.4437 C.3 1 <1> -0.0648 20 H20 -2.7665 2.6715 -0.2342 H 1 <1> 0.1999 21 H21 -2.1918 3.0633 -1.7208 H 1 <1> 0.1999 22 H22 -3.7059 2.4264 -1.5575 H 1 <1> 0.1999 23 H23 -3.0964 0.3905 0.5357 H 1 <1> 0.0328 24 H24 -4.1016 0.0716 -0.9247 H 1 <1> 0.0328 25 H25 -1.0721 -1.0131 1.0014 H 1 <1> 0.0279 26 H26 -0.6306 -2.3506 -0.1215 H 1 <1> 0.0279 27 H27 -0.8040 1.3738 0.2828 H 1 <1> 0.0331 28 H28 -0.1570 1.7499 -1.3557 H 1 <1> 0.0331 29 H29 0.4601 -0.1195 -2.9249 H 1 <1> 0.0276 30 H30 0.2545 -1.8331 -2.4092 H 1 <1> 0.0276 31 H31 -1.5762 -1.1438 -3.9506 H 1 <1> 0.0303 32 H32 -1.5502 1.3079 -3.3796 H 1 <1> 0.0325 33 H33 -3.2025 0.6129 -3.2014 H 1 <1> 0.0325 34 H34 -3.4897 -1.7820 -2.4808 H 1 <1> 0.0273 35 H35 -2.0429 -2.8006 -2.1432 H 1 <1> 0.0273 36 H36 2.0761 -1.3097 -2.0510 H 1 <1> 0.0620 37 H37 4.3868 -1.3123 -1.1392 H 1 <1> 0.0618 38 H38 4.8326 -0.3743 1.1174 H 1 <1> 0.0618 39 H39 2.9679 0.5666 2.4619 H 1 <1> 0.0618 40 H40 0.6572 0.5692 1.5501 H 1 <1> 0.0620 41 H41 -3.6082 -1.8522 1.1676 H 1 <1> 0.0268 42 H42 -4.2722 -2.5422 -0.3581 H 1 <1> 0.0268 43 H43 -3.2041 -4.2844 1.0283 H 1 <1> 0.0230 44 H44 -2.3231 -4.0686 -0.5161 H 1 <1> 0.0230 45 H45 -1.6591 -3.3787 1.0097 H 1 <1> 0.0230 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 2 1 8 6 8 1 9 8 9 1 10 9 10 1 11 10 2 1 12 9 11 1 13 11 4 1 14 6 12 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 12 ar 21 4 18 1 22 18 19 1 23 1 20 1 24 1 21 1 25 1 22 1 26 3 23 1 27 3 24 1 28 5 25 1 29 5 26 1 30 7 27 1 31 7 28 1 32 8 29 1 33 8 30 1 34 9 31 1 35 10 32 1 36 10 33 1 37 11 34 1 38 11 35 1 39 13 36 1 40 14 37 1 41 15 38 1 42 16 39 1 43 17 40 1 44 18 41 1 45 18 42 1 46 19 43 1 47 19 44 1 48 19 45 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 13 15 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:18 2004 @MOLECULE 13 15 1 35 37 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -1.3416 -1.2633 0.4252 N.4 1 <1> 0.2352 2 C2 -0.1889 -0.4029 0.1217 C.3 1 <1> -0.0098 3 C3 0.4984 -0.0121 1.4432 C.3 1 <1> -0.0039 4 C4 1.7293 0.8631 1.1424 C.3 1 <1> -0.0352 5 C5 1.2845 2.1364 0.3991 C.3 1 <1> -0.0469 6 C6 0.5971 1.7456 -0.9225 C.3 1 <1> -0.0352 7 C7 -0.6337 0.8703 -0.6217 C.3 1 <1> -0.0039 8 C8 1.5855 0.9568 -1.8015 C.3 1 <1> -0.0469 9 C9 2.0303 -0.3164 -1.0581 C.3 1 <1> -0.0352 10 C10 0.7995 -1.1916 -0.7573 C.3 1 <1> -0.0039 11 C11 2.7176 0.0744 0.2635 C.3 1 <1> -0.0469 12 C12 -1.7164 -2.0223 -0.7766 C.3 1 <1> -0.0428 13 C13 -2.4753 -0.4308 0.8524 C.3 1 <1> -0.0428 14 H14 -1.1073 -1.8985 1.1719 H 1 <1> 0.2033 15 H15 -0.1999 0.5597 2.0720 H 1 <1> 0.0325 16 H16 0.8266 -0.9174 1.9749 H 1 <1> 0.0325 17 H17 2.2323 1.1356 2.0819 H 1 <1> 0.0303 18 H18 0.5711 2.6999 1.0184 H 1 <1> 0.0271 19 H19 2.1607 2.7618 0.1733 H 1 <1> 0.0271 20 H20 0.2878 2.6513 -1.4646 H 1 <1> 0.0303 21 H21 -1.3397 1.4251 0.0136 H 1 <1> 0.0325 22 H22 -1.1240 0.5802 -1.5626 H 1 <1> 0.0325 23 H23 1.0974 0.6668 -2.7436 H 1 <1> 0.0271 24 H24 2.4714 1.5737 -2.0125 H 1 <1> 0.0271 25 H25 2.7463 -0.8784 -1.6756 H 1 <1> 0.0303 26 H26 0.2987 -1.4667 -1.6972 H 1 <1> 0.0325 27 H27 1.1097 -2.0988 -0.2182 H 1 <1> 0.0325 28 H28 3.0297 -0.8315 0.8037 H 1 <1> 0.0271 29 H29 3.5928 0.7075 0.0558 H 1 <1> 0.0271 30 H30 -2.5790 -2.6630 -0.5410 H 1 <1> 0.0778 31 H31 -1.9943 -1.3307 -1.5855 H 1 <1> 0.0778 32 H32 -0.8765 -2.6561 -1.0971 H 1 <1> 0.0778 33 H33 -2.1866 0.1333 1.7515 H 1 <1> 0.0778 34 H34 -2.7415 0.2783 0.0548 H 1 <1> 0.0778 35 H35 -3.3394 -1.0680 1.0915 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 2 1 8 6 8 1 9 8 9 1 10 9 10 1 11 10 2 1 12 9 11 1 13 11 4 1 14 1 12 1 15 1 13 1 16 1 14 1 17 3 15 1 18 3 16 1 19 4 17 1 20 5 18 1 21 5 19 1 22 6 20 1 23 7 21 1 24 7 22 1 25 8 23 1 26 8 24 1 27 9 25 1 28 10 26 1 29 10 27 1 30 11 28 1 31 11 29 1 32 12 30 1 33 12 31 1 34 12 32 1 35 13 33 1 36 13 34 1 37 13 35 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 12 14 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:18 2004 @MOLECULE 12 14 1 32 34 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -1.4199 -1.3680 0.4728 N.4 1 <1> 0.2292 2 C2 -0.2886 -0.4307 0.5243 C.3 1 <1> -0.0113 3 C3 -0.7633 0.9838 0.9057 C.3 1 <1> -0.0040 4 C4 0.4458 1.9365 0.9498 C.3 1 <1> -0.0352 5 C5 1.4570 1.4346 1.9972 C.3 1 <1> -0.0469 6 C6 1.9317 0.0201 1.6157 C.3 1 <1> -0.0352 7 C7 0.7226 -0.9327 1.5717 C.3 1 <1> -0.0040 8 C8 2.6043 0.0604 0.2309 C.3 1 <1> -0.0469 9 C9 1.5931 0.5623 -0.8165 C.3 1 <1> -0.0352 10 C10 0.3841 -0.3904 -0.8605 C.3 1 <1> -0.0040 11 C11 1.1184 1.9768 -0.4350 C.3 1 <1> -0.0469 12 C12 -2.3096 -1.0016 -0.6385 C.3 1 <1> -0.0444 13 H13 -1.0807 -2.3054 0.3236 H 1 <1> 0.2016 14 H14 -1.9399 -1.3239 1.3352 H 1 <1> 0.2016 15 H15 -1.4793 1.3518 0.1561 H 1 <1> 0.0325 16 H16 -1.2368 0.9634 1.8983 H 1 <1> 0.0325 17 H17 0.1119 2.9518 1.2097 H 1 <1> 0.0303 18 H18 2.3275 2.1063 2.0271 H 1 <1> 0.0271 19 H19 0.9797 1.3950 2.9874 H 1 <1> 0.0271 20 H20 2.6640 -0.3396 2.3534 H 1 <1> 0.0303 21 H21 1.0540 -1.9432 1.2908 H 1 <1> 0.0325 22 H22 0.2323 -0.9589 2.5560 H 1 <1> 0.0325 23 H23 3.4637 0.7466 0.2534 H 1 <1> 0.0271 24 H24 2.9377 -0.9491 -0.0514 H 1 <1> 0.0271 25 H25 2.0710 0.6053 -1.8063 H 1 <1> 0.0303 26 H26 -0.3463 -0.0321 -1.6008 H 1 <1> 0.0325 27 H27 0.7180 -1.4049 -1.1237 H 1 <1> 0.0325 28 H28 1.9791 2.6604 -0.3929 H 1 <1> 0.0271 29 H29 0.3887 2.3376 -1.1748 H 1 <1> 0.0271 30 H30 -3.1527 -1.7074 -0.6699 H 1 <1> 0.0777 31 H31 -2.6996 0.0157 -0.4871 H 1 <1> 0.0777 32 H32 -1.7619 -1.0554 -1.5909 H 1 <1> 0.0777 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 2 1 8 6 8 1 9 8 9 1 10 9 10 1 11 10 2 1 12 9 11 1 13 11 4 1 14 1 12 1 15 1 13 1 16 1 14 1 17 3 15 1 18 3 16 1 19 4 17 1 20 5 18 1 21 5 19 1 22 6 20 1 23 7 21 1 24 7 22 1 25 8 23 1 26 8 24 1 27 9 25 1 28 10 26 1 29 10 27 1 30 11 28 1 31 11 29 1 32 12 30 1 33 12 31 1 34 12 32 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 64 65 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:18 2004 @MOLECULE 64 65 1 110 111 1 0 0 SMALL GASTEIGER @ATOM 1 I1 -0.0668 3.7437 -0.6828 I 1 <1> -0.1190 2 C2 1.9462 3.3159 -0.2646 C.ar 1 <1> 0.0636 3 C3 2.5862 3.9430 0.8112 C.ar 1 <1> 0.1204 4 C4 3.9281 3.6578 1.0900 C.ar 1 <1> 0.0636 5 C5 4.6302 2.7456 0.2931 C.ar 1 <1> 0.0947 6 C6 3.9902 2.1186 -0.7827 C.ar 1 <1> 0.0481 7 C7 2.6482 2.4037 -1.0615 C.ar 1 <1> 0.0947 8 C8 1.9716 1.7408 -2.1987 C.2 1 <1> 0.2403 9 O9 1.3768 2.4149 -3.0382 O.2 1 <1> -0.3294 10 N10 2.0068 0.4162 -2.3130 N.am 1 <1> -0.2902 11 C11 1.9474 -0.2087 -3.6422 C.3 1 <1> 0.0548 12 C12 1.9544 -1.7292 -3.4910 C.3 1 <1> 0.0977 13 O13 3.1310 -2.1327 -2.7856 O.3 1 <1> -0.3876 14 C14 1.9418 -2.3787 -4.8740 C.3 1 <1> 0.0720 15 O15 1.9017 -3.8010 -4.7323 O.3 1 <1> -0.3924 16 I16 5.0432 0.7502 -1.9780 I 1 <1> -0.1209 17 C17 6.0488 2.4442 0.5879 C.2 1 <1> 0.2403 18 O18 6.3832 2.1084 1.7229 O.2 1 <1> -0.3294 19 N19 6.9621 2.5364 -0.3746 N.am 1 <1> -0.2902 20 C20 8.1588 1.6834 -0.3364 C.3 1 <1> 0.0548 21 C21 9.0626 2.0206 -1.5214 C.3 1 <1> 0.0977 22 O22 8.3386 1.8359 -2.7407 O.3 1 <1> -0.3876 23 C23 10.2827 1.1009 -1.5093 C.3 1 <1> 0.0720 24 O24 11.1512 1.4469 -2.5914 O.3 1 <1> -0.3924 25 I25 4.8881 4.5984 2.7036 I 1 <1> -0.1190 26 N26 1.8766 4.8650 1.6166 N.am 1 <1> -0.2246 27 C27 1.0167 4.3798 2.7057 C.3 1 <1> 0.0748 28 C28 1.4688 2.9825 3.1277 C.3 1 <1> 0.1061 29 O29 1.6988 2.1842 1.9638 O.3 1 <1> -0.3869 30 C30 0.3831 2.3330 3.9845 C.3 1 <1> 0.1061 31 O31 0.1018 3.1678 5.1110 O.3 1 <1> -0.3869 32 C32 0.8668 0.9676 4.4706 C.3 1 <1> 0.0748 33 N33 -0.1539 0.3680 5.3422 N.am 1 <1> -0.2246 34 C34 -1.2326 -0.3524 4.7768 C.ar 1 <1> 0.1204 35 C35 -1.0693 -1.6986 4.4287 C.ar 1 <1> 0.0636 36 C36 -2.1365 -2.4113 3.8693 C.ar 1 <1> 0.0947 37 C37 -3.3670 -1.7780 3.6580 C.ar 1 <1> 0.0481 38 C38 -3.5303 -0.4318 4.0061 C.ar 1 <1> 0.0947 39 C39 -2.4631 0.2810 4.5655 C.ar 1 <1> 0.0636 40 I40 -2.7080 2.3002 5.0877 I 1 <1> -0.1190 41 C41 -4.8311 0.2378 3.7827 C.2 1 <1> 0.2403 42 O42 -4.8776 1.3011 3.1662 O.2 1 <1> -0.3294 43 N43 -5.9498 -0.3103 4.2485 N.am 1 <1> -0.2902 44 C44 -7.2247 -0.0831 3.5528 C.3 1 <1> 0.0548 45 C45 -8.3443 -0.8184 4.2881 C.3 1 <1> 0.0977 46 O46 -8.0582 -2.2192 4.3134 O.3 1 <1> -0.3876 47 C47 -9.6695 -0.5822 3.5649 C.3 1 <1> 0.0720 48 O48 -10.7172 -1.2704 4.2530 O.3 1 <1> -0.3924 49 I49 -4.9679 -2.8471 2.8188 I 1 <1> -0.1209 50 C50 -1.9639 -3.8344 3.5013 C.2 1 <1> 0.2403 51 O51 -1.5217 -4.6335 4.3252 O.2 1 <1> -0.3294 52 N52 -2.2870 -4.2493 2.2796 N.am 1 <1> -0.2902 53 C53 -2.7413 -5.6314 2.0690 C.3 1 <1> 0.0548 54 C54 -3.0457 -5.8472 0.5872 C.3 1 <1> 0.0977 55 O55 -4.0712 -4.9401 0.1743 O.3 1 <1> -0.3876 56 C56 -3.5180 -7.2838 0.3682 C.3 1 <1> 0.0720 57 O57 -3.8029 -7.4857 -1.0185 O.3 1 <1> -0.3924 58 I58 0.7765 -2.6486 4.7457 I 1 <1> -0.1190 59 C59 -0.0635 0.5027 6.6623 C.2 1 <1> 0.2147 60 O60 -0.9364 0.0318 7.3898 O.2 1 <1> -0.3301 61 C61 1.1108 1.2337 7.2680 C.3 1 <1> 0.0196 62 C62 1.9877 6.1705 1.3883 C.2 1 <1> 0.2147 63 O63 2.6782 6.5749 0.4542 O.2 1 <1> -0.3301 64 C64 1.2661 7.1563 2.2758 C.3 1 <1> 0.0196 65 H65 2.0737 -0.1547 -1.4947 H 1 <1> 0.1794 66 H66 1.0228 0.0937 -4.1556 H 1 <1> 0.0541 67 H67 2.8224 0.0940 -4.2361 H 1 <1> 0.0541 68 H68 1.0592 -2.0538 -2.9405 H 1 <1> 0.0636 69 H69 3.1285 -3.0784 -2.6954 H 1 <1> 0.2100 70 H70 1.0521 -2.0513 -5.4318 H 1 <1> 0.0583 71 H71 2.8527 -2.1014 -5.4247 H 1 <1> 0.0583 72 H72 1.8941 -4.1977 -5.5955 H 1 <1> 0.2095 73 H73 6.8347 3.1859 -1.1242 H 1 <1> 0.1794 74 H74 8.7138 1.8610 0.5965 H 1 <1> 0.0541 75 H75 7.8651 0.6254 -0.4024 H 1 <1> 0.0541 76 H76 9.4055 3.0629 -1.4448 H 1 <1> 0.0636 77 H77 8.9063 2.0472 -3.4725 H 1 <1> 0.2100 78 H78 10.8295 1.2190 -0.5622 H 1 <1> 0.0583 79 H79 9.9629 0.0554 -1.6298 H 1 <1> 0.0583 80 H80 11.9069 0.8714 -2.5776 H 1 <1> 0.2095 81 H81 1.0934 5.0551 3.5706 H 1 <1> 0.0583 82 H82 -0.0269 4.3276 2.3620 H 1 <1> 0.0583 83 H83 2.3923 3.0522 3.7212 H 1 <1> 0.0643 84 H84 1.9794 1.3176 2.2336 H 1 <1> 0.2100 85 H85 -0.5296 2.1920 3.3870 H 1 <1> 0.0643 86 H86 -0.5735 2.7580 5.6387 H 1 <1> 0.2100 87 H87 1.0349 0.3034 3.6101 H 1 <1> 0.0583 88 H88 1.7993 1.0840 5.0423 H 1 <1> 0.0583 89 H89 -5.9237 -0.8770 5.0720 H 1 <1> 0.1794 90 H90 -7.4550 0.9924 3.5379 H 1 <1> 0.0541 91 H91 -7.1620 -0.4675 2.5241 H 1 <1> 0.0541 92 H92 -8.4300 -0.4361 5.3159 H 1 <1> 0.0636 93 H93 -8.7579 -2.6696 4.7717 H 1 <1> 0.2100 94 H94 -9.8998 0.4933 3.5500 H 1 <1> 0.0583 95 H95 -9.6068 -0.9666 2.5362 H 1 <1> 0.0583 96 H96 -11.5374 -1.1192 3.7981 H 1 <1> 0.2095 97 H97 -2.2209 -3.6211 1.5044 H 1 <1> 0.1794 98 H98 -1.9530 -6.3342 2.3765 H 1 <1> 0.0541 99 H99 -3.6562 -5.8161 2.6510 H 1 <1> 0.0541 100 H100 -2.1366 -5.6797 -0.0090 H 1 <1> 0.0636 101 H101 -4.2551 -5.0799 -0.7472 H 1 <1> 0.2100 102 H102 -2.7297 -7.9866 0.6757 H 1 <1> 0.0583 103 H103 -4.4329 -7.4685 0.9502 H 1 <1> 0.0583 104 H104 -4.0957 -8.3803 -1.1470 H 1 <1> 0.2095 105 H105 1.0039 1.2380 8.3628 H 1 <1> 0.0349 106 H106 2.0482 0.7235 7.0017 H 1 <1> 0.0349 107 H107 1.1332 2.2722 6.9063 H 1 <1> 0.0349 108 H108 1.4823 8.1770 1.9272 H 1 <1> 0.0349 109 H109 0.1811 6.9827 2.2247 H 1 <1> 0.0349 110 H110 1.6143 7.0512 3.3139 H 1 <1> 0.0349 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 1 9 8 9 2 10 8 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 12 14 1 15 14 15 1 16 6 16 1 17 5 17 1 18 17 18 2 19 17 19 1 20 19 20 1 21 20 21 1 22 21 22 1 23 21 23 1 24 23 24 1 25 4 25 1 26 3 26 1 27 26 27 1 28 27 28 1 29 28 29 1 30 28 30 1 31 30 31 1 32 30 32 1 33 32 33 1 34 33 34 1 35 34 35 ar 36 35 36 ar 37 36 37 ar 38 37 38 ar 39 38 39 ar 40 39 34 ar 41 39 40 1 42 38 41 1 43 41 42 2 44 41 43 1 45 43 44 1 46 44 45 1 47 45 46 1 48 45 47 1 49 47 48 1 50 37 49 1 51 36 50 1 52 50 51 2 53 50 52 1 54 52 53 1 55 53 54 1 56 54 55 1 57 54 56 1 58 56 57 1 59 35 58 1 60 33 59 1 61 59 60 2 62 59 61 1 63 26 62 1 64 62 63 2 65 62 64 1 66 10 65 1 67 11 66 1 68 11 67 1 69 12 68 1 70 13 69 1 71 14 70 1 72 14 71 1 73 15 72 1 74 19 73 1 75 20 74 1 76 20 75 1 77 21 76 1 78 22 77 1 79 23 78 1 80 23 79 1 81 24 80 1 82 27 81 1 83 27 82 1 84 28 83 1 85 29 84 1 86 30 85 1 87 31 86 1 88 32 87 1 89 32 88 1 90 43 89 1 91 44 90 1 92 44 91 1 93 45 92 1 94 46 93 1 95 47 94 1 96 47 95 1 97 48 96 1 98 52 97 1 99 53 98 1 100 53 99 1 101 54 100 1 102 55 101 1 103 56 102 1 104 56 103 1 105 57 104 1 106 61 105 1 107 61 106 1 108 61 107 1 109 64 108 1 110 64 109 1 111 64 110 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 23 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:18 2004 @MOLECULE 22 23 1 44 45 1 0 0 SMALL GASTEIGER @ATOM 1 N1 4.8193 -0.5884 1.0150 N.pl3 1 <1> -0.2988 2 C2 3.8074 0.1136 0.3183 C.ar 1 <1> 0.0609 3 C3 2.5772 -0.3866 0.7614 C.ar 1 <1> 0.0260 4 C4 1.3838 0.1268 0.2395 C.ar 1 <1> 0.0692 5 C5 1.4207 1.1403 -0.7255 C.ar 1 <1> -0.0357 6 C6 2.6509 1.6405 -1.1687 C.ar 1 <1> -0.0584 7 C7 3.8443 1.1271 -0.6468 C.ar 1 <1> -0.0349 8 O8 0.1800 -0.3627 0.6732 O.3 1 <1> -0.3602 9 C9 -1.0118 0.1816 0.1002 C.3 1 <1> 0.0728 10 C10 -2.2316 -0.4985 0.7200 C.3 1 <1> 0.1153 11 O11 -2.1553 -1.9090 0.4975 O.3 1 <1> -0.3845 12 C12 -3.5034 0.0507 0.0753 C.3 1 <1> -0.0047 13 N13 -4.6786 -0.5710 0.7025 N.4 1 <1> 0.2326 14 C14 -5.9028 -0.0135 0.1098 C.3 1 <1> -0.0203 15 C15 -7.1060 -0.4103 0.9604 C.3 1 <1> -0.0193 16 C16 -5.7958 1.5079 0.0584 C.3 1 <1> -0.0193 17 C17 -6.0775 -0.5592 -1.3045 C.3 1 <1> -0.0193 18 C18 2.9050 -1.4268 1.7619 C.2 1 <1> -0.0338 19 C19 4.2403 -1.4871 1.8558 C.2 1 <1> 0.0589 20 C20 4.9820 -2.4040 2.7500 C.2 1 <1> 0.0840 21 O21 4.3747 -3.2015 3.4454 O.co2 1 <1> -0.5423 22 O22 6.3004 -2.3589 2.7952 O.co2 1 <1> -0.5423 23 H23 5.8327 -0.4421 0.9032 H 1 <1> 0.1886 24 H24 0.4967 1.5378 -1.1296 H 1 <1> 0.0634 25 H25 2.6794 2.4253 -1.9159 H 1 <1> 0.0613 26 H26 4.7968 1.5143 -0.9900 H 1 <1> 0.0636 27 H27 -1.0643 1.2612 0.3040 H 1 <1> 0.0553 28 H28 -1.0185 0.0041 -0.9853 H 1 <1> 0.0553 29 H29 -2.2657 -0.2920 1.7999 H 1 <1> 0.0667 30 H30 -2.9163 -2.3249 0.8853 H 1 <1> 0.2101 31 H31 -3.5558 1.1396 0.2221 H 1 <1> 0.0840 32 H32 -3.5078 -0.1834 -0.9994 H 1 <1> 0.0840 33 H33 -4.6638 -1.5664 0.5447 H 1 <1> 0.2020 34 H34 -4.6791 -0.3799 1.6922 H 1 <1> 0.2020 35 H35 -8.0172 0.0106 0.5103 H 1 <1> 0.0287 36 H36 -7.1965 -1.5060 0.9942 H 1 <1> 0.0287 37 H37 -6.9929 -0.0117 1.9793 H 1 <1> 0.0287 38 H38 -6.7152 1.9168 -0.3861 H 1 <1> 0.0287 39 H39 -5.6801 1.9104 1.0755 H 1 <1> 0.0287 40 H40 -4.9364 1.8028 -0.5616 H 1 <1> 0.0287 41 H41 -6.9951 -0.1373 -1.7403 H 1 <1> 0.0287 42 H42 -5.2188 -0.2686 -1.9274 H 1 <1> 0.0287 43 H43 -6.1659 -1.6552 -1.2754 H 1 <1> 0.0287 44 H44 2.1918 -2.0321 2.3195 H 1 <1> 0.0596 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 4 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 10 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 14 16 1 17 14 17 1 18 3 18 1 19 18 19 2 20 19 1 1 21 19 20 1 22 20 21 1 23 20 22 1 24 1 23 1 25 5 24 1 26 6 25 1 27 7 26 1 28 9 27 1 29 9 28 1 30 10 29 1 31 11 30 1 32 12 31 1 33 12 32 1 34 13 33 1 35 13 34 1 36 15 35 1 37 15 36 1 38 15 37 1 39 16 38 1 40 16 39 1 41 16 40 1 42 17 41 1 43 17 42 1 44 17 43 1 45 18 44 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 29 31 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:18 2004 @MOLECULE 29 31 1 52 54 1 0 0 SMALL GASTEIGER @ATOM 1 N1 5.8558 2.5432 -2.3960 N.am 1 <1> -0.2523 2 C2 5.6929 1.6405 -1.3186 C.ar 1 <1> 0.0948 3 C3 4.6810 1.8526 -0.3746 C.ar 1 <1> 0.0114 4 C4 4.5198 0.9595 0.6914 C.ar 1 <1> -0.0051 5 C5 5.3705 -0.1457 0.8135 C.ar 1 <1> -0.0538 6 C6 6.3824 -0.3578 -0.1305 C.ar 1 <1> -0.0334 7 C7 6.5436 0.5353 -1.1965 C.ar 1 <1> 0.0860 8 O8 7.5338 0.3278 -2.1203 O.3 1 <1> -0.3762 9 C9 3.4285 1.1882 1.7096 C.3 1 <1> 0.1201 10 O10 3.3946 2.5718 2.0694 O.3 1 <1> -0.3819 11 C11 2.0815 0.7843 1.1119 C.3 1 <1> -0.0026 12 N12 1.0170 1.0221 2.0974 N.4 1 <1> 0.2313 13 C13 -0.1343 0.1603 1.7927 C.3 1 <1> -0.0209 14 C14 -1.1768 0.2921 2.9020 C.3 1 <1> 0.0175 15 C15 -2.3115 -0.6700 2.6432 C.ar 1 <1> -0.0350 16 C16 -3.4853 -0.2188 2.0280 C.ar 1 <1> -0.0493 17 C17 -4.5373 -1.1108 1.7881 C.ar 1 <1> -0.0279 18 C18 -4.4155 -2.4541 2.1633 C.ar 1 <1> 0.0683 19 C19 -3.2417 -2.9053 2.7786 C.ar 1 <1> -0.0279 20 C20 -2.1897 -2.0133 3.0185 C.ar 1 <1> -0.0493 21 O21 -5.4450 -3.3270 1.9286 O.3 1 <1> -0.3631 22 C22 -6.6257 -2.8195 1.3014 C.3 1 <1> 0.0315 23 C23 -0.7501 0.5855 0.4628 C.3 1 <1> -0.0213 24 C24 3.7976 3.0297 -0.5303 C.2 1 <1> -0.0438 25 C25 3.9816 3.8631 -1.5634 C.2 1 <1> 0.0096 26 C26 5.0636 3.6019 -2.5388 C.2 1 <1> 0.2345 27 O27 5.2311 4.3680 -3.4864 O.2 1 <1> -0.3277 28 H28 3.6269 0.5880 2.5951 H 1 <1> 0.0697 29 H29 0.1950 -0.8745 1.7255 H 1 <1> 0.0851 30 H30 6.5820 2.3817 -3.0642 H 1 <1> 0.2016 31 H31 5.2457 -0.8372 1.6389 H 1 <1> 0.0618 32 H32 7.0411 -1.2135 -0.0360 H 1 <1> 0.0637 33 H33 8.0128 -0.4593 -1.8888 H 1 <1> 0.1932 34 H34 2.7062 2.7081 2.7098 H 1 <1> 0.2105 35 H35 1.8763 1.3859 0.2142 H 1 <1> 0.0843 36 H36 2.0940 -0.2845 0.8524 H 1 <1> 0.0843 37 H37 1.3525 0.8034 3.0224 H 1 <1> 0.2017 38 H38 0.7231 1.9854 2.0573 H 1 <1> 0.2017 39 H39 -0.7204 0.0512 3.8734 H 1 <1> 0.0373 40 H40 -1.5759 1.3170 2.9190 H 1 <1> 0.0373 41 H41 -3.5796 0.8213 1.7374 H 1 <1> 0.0659 42 H42 -5.4462 -0.7614 1.3118 H 1 <1> 0.0678 43 H43 -3.1474 -3.9453 3.0693 H 1 <1> 0.0678 44 H44 -1.2808 -2.3627 3.4948 H 1 <1> 0.0659 45 H45 -7.3500 -3.6392 1.1851 H 1 <1> 0.0490 46 H46 -7.0732 -2.0321 1.9256 H 1 <1> 0.0490 47 H47 -6.3790 -2.4159 0.3083 H 1 <1> 0.0490 48 H48 -1.6102 -0.0639 0.2425 H 1 <1> 0.0284 49 H49 -1.0953 1.6280 0.5255 H 1 <1> 0.0284 50 H50 -0.0088 0.4838 -0.3434 H 1 <1> 0.0284 51 H51 3.0029 3.2174 0.1902 H 1 <1> 0.0631 52 H52 3.3358 4.7315 -1.6851 H 1 <1> 0.0715 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 1 9 4 9 1 10 9 28 1 11 9 10 1 12 9 11 1 13 11 12 1 14 12 13 1 15 13 29 1 16 13 14 1 17 14 15 1 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 15 ar 24 18 21 1 25 21 22 1 26 13 23 1 27 3 24 1 28 24 25 2 29 25 26 1 30 26 1 1 31 26 27 2 32 1 30 1 33 5 31 1 34 6 32 1 35 8 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 12 38 1 41 14 39 1 42 14 40 1 43 16 41 1 44 17 42 1 45 19 43 1 46 20 44 1 47 22 45 1 48 22 46 1 49 22 47 1 50 23 48 1 51 23 49 1 52 23 50 1 53 24 51 1 54 25 52 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 35 39 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:18 2004 @MOLECULE 35 39 1 67 71 1 0 0 SMALL GASTEIGER @ATOM 1 N1 8.3638 -1.4295 0.1789 N.pl3 1 <1> -0.2826 2 C2 7.3028 -2.2816 -0.2089 C.ar 1 <1> 0.0633 3 C3 6.1320 -1.5141 -0.2003 C.ar 1 <1> 0.0289 4 C4 4.9084 -2.0999 -0.5461 C.ar 1 <1> 0.0694 5 C5 4.8556 -3.4533 -0.9004 C.ar 1 <1> -0.0356 6 C6 6.0264 -4.2209 -0.9091 C.ar 1 <1> -0.0584 7 C7 7.2500 -3.6350 -0.5633 C.ar 1 <1> -0.0346 8 O8 3.7626 -1.3489 -0.5376 O.3 1 <1> -0.3602 9 C9 2.5340 -1.9945 -0.8820 C.3 1 <1> 0.0728 10 C10 1.3904 -0.9836 -0.8124 C.3 1 <1> 0.1154 11 O11 1.6197 0.0616 -1.7610 O.3 1 <1> -0.3845 12 C12 0.0712 -1.6839 -1.1352 C.3 1 <1> -0.0029 13 N13 -0.9587 -0.6772 -1.4295 N.4 1 <1> 0.2446 14 C14 -2.1870 -1.3493 -1.8775 C.3 1 <1> 0.0096 15 C15 -3.3254 -0.3371 -2.1037 C.3 1 <1> 0.0104 16 N16 -3.5619 0.4791 -0.9041 N.4 1 <1> 0.2514 17 C17 -2.3366 1.1547 -0.4537 C.3 1 <1> 0.0104 18 C18 -1.2011 0.1385 -0.2308 C.3 1 <1> 0.0096 19 C19 -4.5967 1.4823 -1.1932 C.3 1 <1> 0.0313 20 C20 -5.8151 0.7983 -1.7656 C.ar 1 <1> 0.0048 21 C21 -6.1775 -0.4772 -1.3165 C.ar 1 <1> -0.0529 22 C22 -7.3072 -1.1115 -1.8472 C.ar 1 <1> -0.0613 23 C23 -8.0743 -0.4702 -2.8271 C.ar 1 <1> -0.0617 24 C24 -7.7119 0.8053 -3.2763 C.ar 1 <1> -0.0613 25 C25 -6.5823 1.4396 -2.7455 C.ar 1 <1> -0.0529 26 C26 -4.9738 2.1982 0.0818 C.ar 1 <1> 0.0048 27 C27 -5.2617 3.5680 0.0566 C.ar 1 <1> -0.0529 28 C28 -5.6113 4.2317 1.2386 C.ar 1 <1> -0.0613 29 C29 -5.6731 3.5255 2.4459 C.ar 1 <1> -0.0617 30 C30 -5.3853 2.1556 2.4711 C.ar 1 <1> -0.0613 31 C31 -5.0356 1.4920 1.2890 C.ar 1 <1> -0.0529 32 C32 6.5472 -0.1552 0.2136 C.2 1 <1> -0.0142 33 C33 7.8712 -0.1847 0.4181 C.2 1 <1> 0.1388 34 C34 8.6678 0.9524 0.8364 C.1 1 <1> 0.1123 35 N35 9.3051 1.8621 1.1710 N.1 1 <1> -0.2411 36 H36 9.3517 -1.7077 0.2661 H 1 <1> 0.1919 37 H37 3.9081 -3.9069 -1.1680 H 1 <1> 0.0634 38 H38 5.9855 -5.2688 -1.1836 H 1 <1> 0.0613 39 H39 8.1566 -4.2293 -0.5700 H 1 <1> 0.0636 40 H40 2.5958 -2.3922 -1.9057 H 1 <1> 0.0553 41 H41 2.3306 -2.8114 -0.1740 H 1 <1> 0.0553 42 H42 1.3269 -0.5608 0.2011 H 1 <1> 0.0667 43 H43 0.9053 0.6859 -1.7121 H 1 <1> 0.2101 44 H44 0.1981 -2.3312 -2.0154 H 1 <1> 0.0841 45 H45 -0.2536 -2.2837 -0.2723 H 1 <1> 0.0841 46 H46 -0.6318 -0.0657 -2.1610 H 1 <1> 0.2039 47 H47 -1.9924 -1.8718 -2.8257 H 1 <1> 0.0868 48 H48 -2.5092 -2.0699 -1.1115 H 1 <1> 0.0868 49 H49 -3.0573 0.3338 -2.9331 H 1 <1> 0.0868 50 H50 -4.2523 -0.8785 -2.3438 H 1 <1> 0.0868 51 H51 -3.8973 -0.1171 -0.1638 H 1 <1> 0.2048 52 H52 -2.0142 1.8775 -1.2176 H 1 <1> 0.0868 53 H53 -2.5321 1.6746 0.4957 H 1 <1> 0.0868 54 H54 -0.2741 0.6778 0.0138 H 1 <1> 0.0868 55 H55 -1.4730 -0.5341 0.5960 H 1 <1> 0.0868 56 H56 -4.2108 2.2205 -1.9116 H 1 <1> 0.0958 57 H57 -5.5834 -0.9737 -0.5578 H 1 <1> 0.0622 58 H58 -7.5879 -2.0991 -1.4994 H 1 <1> 0.0618 59 H59 -8.9489 -0.9613 -3.2381 H 1 <1> 0.0618 60 H60 -8.3059 1.3018 -4.0351 H 1 <1> 0.0618 61 H61 -6.3017 2.4272 -3.0932 H 1 <1> 0.0622 62 H62 -5.2139 4.1148 -0.8782 H 1 <1> 0.0622 63 H63 -5.8341 5.2924 1.2191 H 1 <1> 0.0618 64 H64 -5.9438 4.0394 3.3612 H 1 <1> 0.0618 65 H65 -5.4332 1.6088 3.4058 H 1 <1> 0.0618 66 H66 -4.8127 0.4313 1.3085 H 1 <1> 0.0622 67 H67 5.8962 0.7099 0.3305 H 1 <1> 0.0627 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 4 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 10 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 13 1 20 16 19 1 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 20 ar 28 19 26 1 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 26 ar 35 3 32 1 36 32 33 2 37 33 1 1 38 33 34 1 39 34 35 3 40 1 36 1 41 5 37 1 42 6 38 1 43 7 39 1 44 9 40 1 45 9 41 1 46 10 42 1 47 11 43 1 48 12 44 1 49 12 45 1 50 13 46 1 51 14 47 1 52 14 48 1 53 15 49 1 54 15 50 1 55 16 51 1 56 17 52 1 57 17 53 1 58 18 54 1 59 18 55 1 60 19 56 1 61 21 57 1 62 22 58 1 63 23 59 1 64 24 60 1 65 25 61 1 66 27 62 1 67 28 63 1 68 29 64 1 69 30 65 1 70 31 66 1 71 32 67 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 27 30 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:18 2004 @MOLECULE 27 30 1 53 56 1 0 0 SMALL GASTEIGER @ATOM 1 S1 3.2196 -3.0030 -0.4754 S.o2 1 <1> 0.0259 2 O2 3.5684 -3.1109 0.9072 O.2 1 <1> -0.2038 3 O3 3.2431 -4.3008 -1.0755 O.2 1 <1> -0.2038 4 N4 4.3696 -1.9638 -1.2877 N.am 1 <1> -0.2197 5 C5 5.6904 -2.1086 -0.6588 C.3 1 <1> 0.0385 6 C6 4.4575 -2.3437 -2.7050 C.3 1 <1> 0.0385 7 C7 1.5590 -2.2988 -0.6256 C.3 1 <1> 0.1379 8 C8 0.5411 -3.1925 0.1070 C.3 1 <1> -0.0049 9 N9 -0.8027 -2.5983 0.0659 N.4 1 <1> 0.2396 10 C10 -0.8466 -1.2729 0.7002 C.3 1 <1> -0.0108 11 C11 0.1136 -0.2990 -0.0078 C.3 1 <1> 0.0276 12 C12 1.5456 -0.8620 -0.0715 C.3 1 <1> -0.0102 13 C13 0.0902 1.1165 0.5175 C.ar 1 <1> -0.0376 14 C14 -1.0739 1.3891 1.2457 C.ar 1 <1> -0.0012 15 C15 -1.2273 2.6261 1.8831 C.ar 1 <1> 0.0515 16 N16 -2.4857 2.6090 2.5299 N.pl3 1 <1> -0.3079 17 C17 -3.0883 1.4110 2.3031 C.2 1 <1> 0.0056 18 C18 -2.3080 0.6289 1.5448 C.2 1 <1> -0.0271 19 C19 -2.2669 -0.6870 0.8053 C.3 1 <1> 0.0143 20 C20 -0.2165 3.5905 1.7923 C.ar 1 <1> -0.0419 21 C21 0.9477 3.3179 1.0640 C.ar 1 <1> -0.0670 22 C22 1.1010 2.0809 0.4266 C.ar 1 <1> -0.0653 23 C23 -1.7548 -3.4923 0.7405 C.3 1 <1> -0.0318 24 C24 -3.0007 -3.6586 -0.1282 C.3 1 <1> -0.0153 25 C25 -4.0611 -4.4356 0.6467 C.3 1 <1> -0.0605 26 H26 -0.4803 -1.3862 1.7184 H 1 <1> 0.0859 27 H27 -0.2283 -0.2441 -1.0392 H 1 <1> 0.0399 28 H28 6.4067 -1.4525 -1.1750 H 1 <1> 0.0513 29 H29 5.6357 -1.8162 0.4002 H 1 <1> 0.0513 30 H30 6.0338 -3.1502 -0.7430 H 1 <1> 0.0513 31 H31 5.1819 -1.6861 -3.2078 H 1 <1> 0.0513 32 H32 4.7982 -3.3858 -2.7936 H 1 <1> 0.0513 33 H33 3.4750 -2.2282 -3.1859 H 1 <1> 0.0513 34 H34 1.2850 -2.2486 -1.6897 H 1 <1> 0.0638 35 H35 0.5023 -4.1786 -0.3789 H 1 <1> 0.0837 36 H36 0.8418 -3.3044 1.1591 H 1 <1> 0.0837 37 H37 -1.0859 -2.5059 -0.8970 H 1 <1> 0.2037 38 H38 2.1571 -0.2294 -0.7316 H 1 <1> 0.0296 39 H39 1.9773 -0.8758 0.9401 H 1 <1> 0.0296 40 H40 -2.8823 3.3811 3.0844 H 1 <1> 0.1869 41 H41 -4.0680 1.1271 2.6845 H 1 <1> 0.0718 42 H42 -2.8967 -1.4155 1.3369 H 1 <1> 0.0361 43 H43 -2.6485 -0.5355 -0.2152 H 1 <1> 0.0361 44 H44 -0.3353 4.5483 2.2859 H 1 <1> 0.0599 45 H45 1.7304 4.0646 0.9936 H 1 <1> 0.0576 46 H46 2.0024 1.8698 -0.1373 H 1 <1> 0.0578 47 H47 -1.2944 -4.4792 0.8952 H 1 <1> 0.0814 48 H48 -2.0505 -3.0606 1.7080 H 1 <1> 0.0814 49 H49 -3.4056 -2.6707 -0.3927 H 1 <1> 0.0314 50 H50 -2.7469 -4.2167 -1.0415 H 1 <1> 0.0314 51 H51 -4.9540 -4.5508 0.0146 H 1 <1> 0.0232 52 H52 -3.6779 -5.4324 0.9103 H 1 <1> 0.0232 53 H53 -4.3366 -3.8864 1.5591 H 1 <1> 0.0232 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 1 5 4 6 1 6 1 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 26 1 11 10 11 1 12 11 27 1 13 11 12 1 14 12 7 1 15 11 13 1 16 13 14 ar 17 14 15 ar 18 15 16 1 19 16 17 1 20 17 18 2 21 18 14 1 22 18 19 1 23 19 10 1 24 15 20 ar 25 20 21 ar 26 21 22 ar 27 22 13 ar 28 9 23 1 29 23 24 1 30 24 25 1 31 5 28 1 32 5 29 1 33 5 30 1 34 6 31 1 35 6 32 1 36 6 33 1 37 7 34 1 38 8 35 1 39 8 36 1 40 9 37 1 41 12 38 1 42 12 39 1 43 16 40 1 44 17 41 1 45 19 42 1 46 19 43 1 47 20 44 1 48 21 45 1 49 22 46 1 50 23 47 1 51 23 48 1 52 24 49 1 53 24 50 1 54 25 51 1 55 25 52 1 56 25 53 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 23 26 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:18 2004 @MOLECULE 23 26 1 47 50 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.4919 0.2315 -1.7612 N.4 1 <1> 0.2468 2 C2 -1.0537 0.0582 -2.0112 C.3 1 <1> 0.0134 3 C3 -0.4520 0.4424 -3.3745 C.3 1 <1> 0.0233 4 C4 1.0448 0.6123 -3.2706 C.ar 1 <1> -0.0242 5 C5 1.5839 1.1121 -2.0792 C.ar 1 <1> 0.0241 6 C6 2.9702 1.2524 -1.9428 C.ar 1 <1> 0.1000 7 C7 3.8173 0.8929 -2.9978 C.ar 1 <1> 0.0920 8 C8 3.2782 0.3931 -4.1893 C.ar 1 <1> -0.0259 9 C9 1.8919 0.2528 -4.3257 C.ar 1 <1> -0.0485 10 O10 5.1739 1.0302 -2.8643 O.3 1 <1> -0.3729 11 O11 3.4977 1.7415 -0.7768 O.3 1 <1> -0.3725 12 C12 0.6869 1.5217 -0.9756 C.ar 1 <1> 0.0032 13 C13 -0.6163 1.0125 -0.9258 C.ar 1 <1> 0.0242 14 C14 -1.4765 1.3907 0.1120 C.ar 1 <1> 0.0162 15 C15 -1.0335 2.2781 1.1000 C.ar 1 <1> -0.0458 16 C16 0.2696 2.7873 1.0503 C.ar 1 <1> -0.0537 17 C17 1.1298 2.4091 0.0125 C.ar 1 <1> -0.0460 18 C18 -2.6807 0.6069 -0.3525 C.3 1 <1> 0.0083 19 C19 -3.9449 1.4518 -0.2012 C.3 1 <1> -0.0051 20 C20 -3.8487 2.6789 -1.1066 C.3 1 <1> -0.0504 21 C21 -5.0954 3.5409 -0.9291 C.3 1 <1> -0.0651 22 C22 -3.1915 -1.0332 -2.0292 C.3 1 <1> -0.0335 23 C23 -2.8863 -2.0295 -0.9144 C.3 1 <1> -0.0244 24 H24 -2.8666 0.9462 -2.3652 H 1 <1> 0.2047 25 H25 -0.7444 -0.9739 -1.7900 H 1 <1> 0.0914 26 H26 -0.6643 -0.3509 -4.1063 H 1 <1> 0.0378 27 H27 -0.8894 1.3928 -3.7142 H 1 <1> 0.0378 28 H28 3.9341 0.1148 -5.0062 H 1 <1> 0.0679 29 H29 1.4744 -0.1342 -5.2482 H 1 <1> 0.0659 30 H30 5.3660 1.3795 -2.0020 H 1 <1> 0.1945 31 H31 2.7894 1.9331 -0.1733 H 1 <1> 0.1945 32 H32 -1.6995 2.5710 1.9036 H 1 <1> 0.0660 33 H33 0.6126 3.4744 1.8154 H 1 <1> 0.0656 34 H34 2.1388 2.8034 -0.0260 H 1 <1> 0.0662 35 H35 -2.7934 -0.2989 0.2613 H 1 <1> 0.0910 36 H36 -4.8255 0.8613 -0.4942 H 1 <1> 0.0324 37 H37 -4.0476 1.7860 0.8417 H 1 <1> 0.0324 38 H38 -2.9635 3.2733 -0.8365 H 1 <1> 0.0265 39 H39 -3.7814 2.3624 -2.1579 H 1 <1> 0.0265 40 H40 -5.0182 4.4214 -1.5839 H 1 <1> 0.0230 41 H41 -5.9914 2.9661 -1.2061 H 1 <1> 0.0230 42 H42 -5.1735 3.8770 0.1153 H 1 <1> 0.0230 43 H43 -4.2770 -0.8590 -2.0636 H 1 <1> 0.0812 44 H44 -2.8487 -1.4536 -2.9861 H 1 <1> 0.0812 45 H45 -3.4133 -2.9724 -1.1226 H 1 <1> 0.0281 46 H46 -1.8048 -2.2255 -0.8722 H 1 <1> 0.0281 47 H47 -3.2331 -1.6308 0.0503 H 1 <1> 0.0281 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 4 ar 10 7 10 1 11 6 11 1 12 5 12 ar 13 12 13 ar 14 13 2 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 12 ar 20 14 18 1 21 18 1 1 22 18 19 1 23 19 20 1 24 20 21 1 25 1 22 1 26 22 23 1 27 1 24 1 28 2 25 1 29 3 26 1 30 3 27 1 31 8 28 1 32 9 29 1 33 10 30 1 34 11 31 1 35 15 32 1 36 16 33 1 37 17 34 1 38 18 35 1 39 19 36 1 40 19 37 1 41 20 38 1 42 20 39 1 43 21 40 1 44 21 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 23 45 1 49 23 46 1 50 23 47 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 12 12 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:18 2004 @MOLECULE 12 12 1 28 28 1 0 0 SMALL GASTEIGER @ATOM 1 S1 1.0204 -1.6616 -0.5338 S.3 1 <1> -0.0871 2 S2 -0.2003 -1.9663 1.0720 S.3 1 <1> -0.0905 3 C3 -1.7908 -1.2156 0.6038 C.3 1 <1> 0.0271 4 C4 -2.8128 -1.4531 1.7146 C.3 1 <1> 0.0540 5 O5 -4.0032 -0.7124 1.4334 O.3 1 <1> -0.3942 6 C6 1.8160 -0.0546 -0.2225 C.3 1 <1> 0.0414 7 C7 1.4021 0.9556 -1.3088 C.3 1 <1> -0.0380 8 C8 2.1154 2.3075 -1.1217 C.3 1 <1> -0.0519 9 C9 3.6446 2.1346 -1.0667 C.3 1 <1> -0.0507 10 C10 4.0585 1.1245 0.0195 C.3 1 <1> -0.0258 11 C11 3.3453 -0.2275 -0.1675 C.3 1 <1> 0.0678 12 O12 3.6813 -1.0903 0.9222 O.3 1 <1> -0.3907 13 H13 -1.6645 -0.1322 0.4620 H 1 <1> 0.0407 14 H14 -2.1610 -1.6747 -0.3247 H 1 <1> 0.0407 15 H15 -3.0635 -2.5228 1.7684 H 1 <1> 0.0565 16 H16 -2.4024 -1.1152 2.6776 H 1 <1> 0.0565 17 H17 -4.6335 -0.8648 2.1276 H 1 <1> 0.2094 18 H18 1.4882 0.3247 0.7566 H 1 <1> 0.0446 19 H19 1.6694 0.5563 -2.2983 H 1 <1> 0.0277 20 H20 0.3167 1.1254 -1.2536 H 1 <1> 0.0277 21 H21 1.8711 2.9681 -1.9666 H 1 <1> 0.0266 22 H22 1.7840 2.7666 -0.1787 H 1 <1> 0.0266 23 H23 4.0046 1.7660 -2.0385 H 1 <1> 0.0266 24 H24 4.1125 3.1030 -0.8362 H 1 <1> 0.0266 25 H25 5.1439 0.9547 -0.0357 H 1 <1> 0.0290 26 H26 3.7912 1.5238 1.0090 H 1 <1> 0.0290 27 H27 3.6910 -0.6930 -1.1022 H 1 <1> 0.0604 28 H28 4.6249 -1.1953 0.9540 H 1 <1> 0.2098 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 6 1 12 11 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 10 26 1 27 11 27 1 28 12 28 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 28 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:19 2004 @MOLECULE 26 28 1 44 46 1 0 0 SMALL GASTEIGER @ATOM 1 N1 2.6363 1.3234 -1.8542 N.pl3 1 <1> 0.0835 2 O2 3.4417 2.0267 -1.2730 O.2 1 <1> -0.1700 3 O3 2.1169 1.7153 -2.8827 O.2 1 <1> -0.1700 4 C4 2.2909 0.0006 -1.3141 C.2 1 <1> 0.1599 5 C5 3.2235 -0.8439 -0.8529 C.2 1 <1> 0.0475 6 N6 2.8919 -2.0654 -0.3554 N.pl3 1 <1> -0.3135 7 C7 1.7319 -2.0812 0.3544 C.2 1 <1> 0.0302 8 C8 0.6810 -1.3360 -0.0095 C.2 1 <1> 0.0699 9 C9 0.8638 -0.4882 -1.2456 C.3 1 <1> 0.0840 10 C10 -0.0839 0.6869 -1.2121 C.2 1 <1> 0.0113 11 C11 -0.9590 0.9549 -2.3752 C.2 1 <1> 0.1339 12 N12 -1.1482 0.3815 -3.5490 N.2 1 <1> -0.1224 13 O13 -2.1293 1.0984 -4.2444 O.3 1 <1> -0.1383 14 N14 -2.5452 2.1600 -3.4320 N.2 1 <1> -0.1227 15 C15 -1.8716 2.1175 -2.2975 C.2 1 <1> 0.1301 16 C16 -1.8473 2.9330 -1.0627 C.2 1 <1> -0.0180 17 C17 -1.0317 2.6411 -0.0404 C.2 1 <1> -0.0533 18 C18 -0.1235 1.4759 -0.1297 C.2 1 <1> -0.0493 19 C19 -0.5863 -1.3444 0.7549 C.2 1 <1> 0.2787 20 O20 -0.6041 -0.9539 1.9106 O.2 1 <1> -0.2982 21 O21 -1.7225 -1.7841 0.1734 O.3 1 <1> -0.3022 22 C22 -2.8941 -1.8927 0.9861 C.3 1 <1> 0.0606 23 C23 -4.1232 -2.0260 0.0915 C.3 1 <1> -0.0400 24 C24 -2.7803 -3.1236 1.8809 C.3 1 <1> -0.0400 25 C25 1.6274 -2.9566 1.5804 C.3 1 <1> -0.0264 26 C26 4.6752 -0.4299 -0.8863 C.3 1 <1> -0.0267 27 H27 3.4691 -2.9056 -0.5033 H 1 <1> 0.1822 28 H28 0.6376 -1.0883 -2.1393 H 1 <1> 0.0491 29 H29 -2.5101 3.7934 -0.9828 H 1 <1> 0.0706 30 H30 -1.0371 3.2606 0.8552 H 1 <1> 0.0631 31 H31 0.5328 1.2529 0.7102 H 1 <1> 0.0633 32 H32 -2.9907 -1.0011 1.6230 H 1 <1> 0.0575 33 H33 -5.0193 -2.1089 0.7241 H 1 <1> 0.0253 34 H34 -4.2185 -1.1374 -0.5498 H 1 <1> 0.0253 35 H35 -4.0386 -2.9297 -0.5299 H 1 <1> 0.0253 36 H36 -3.6849 -3.1996 2.5022 H 1 <1> 0.0253 37 H37 -2.6929 -4.0296 1.2632 H 1 <1> 0.0253 38 H38 -1.9021 -3.0307 2.5367 H 1 <1> 0.0253 39 H39 0.6257 -2.8396 2.0197 H 1 <1> 0.0275 40 H40 1.7758 -4.0105 1.3026 H 1 <1> 0.0275 41 H41 2.3813 -2.6546 2.3223 H 1 <1> 0.0275 42 H42 4.7500 0.5793 -1.3175 H 1 <1> 0.0271 43 H43 5.0844 -0.4144 0.1346 H 1 <1> 0.0271 44 H44 5.2505 -1.1295 -1.5104 H 1 <1> 0.0271 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 2 5 5 6 1 6 6 7 1 7 7 8 2 8 8 9 1 9 9 4 1 10 9 10 1 11 10 11 1 12 11 12 2 13 12 13 1 14 13 14 1 15 14 15 2 16 15 11 1 17 15 16 1 18 16 17 2 19 17 18 1 20 18 10 2 21 8 19 1 22 19 20 2 23 19 21 1 24 21 22 1 25 22 23 1 26 22 24 1 27 7 25 1 28 5 26 1 29 6 27 1 30 9 28 1 31 16 29 1 32 17 30 1 33 18 31 1 34 22 32 1 35 23 33 1 36 23 34 1 37 23 35 1 38 24 36 1 39 24 37 1 40 24 38 1 41 25 39 1 42 25 40 1 43 25 41 1 44 26 42 1 45 26 43 1 46 26 44 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 28 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:19 2004 @MOLECULE 26 28 1 44 46 1 0 0 SMALL GASTEIGER @ATOM 1 N1 2.6363 1.3234 -1.8542 N.pl3 1 <1> 0.0835 2 O2 3.4417 2.0267 -1.2730 O.2 1 <1> -0.1700 3 O3 2.1169 1.7153 -2.8827 O.2 1 <1> -0.1700 4 C4 2.2909 0.0006 -1.3141 C.2 1 <1> 0.1599 5 C5 3.2235 -0.8439 -0.8529 C.2 1 <1> 0.0475 6 N6 2.8919 -2.0654 -0.3554 N.pl3 1 <1> -0.3135 7 C7 1.7319 -2.0812 0.3544 C.2 1 <1> 0.0302 8 C8 0.6810 -1.3360 -0.0095 C.2 1 <1> 0.0699 9 C9 0.8638 -0.4882 -1.2456 C.3 1 <1> 0.0840 10 C10 -0.0839 0.6869 -1.2121 C.2 1 <1> 0.0113 11 C11 -0.9590 0.9549 -2.3752 C.2 1 <1> 0.1339 12 N12 -1.1482 0.3815 -3.5490 N.2 1 <1> -0.1224 13 O13 -2.1293 1.0984 -4.2444 O.3 1 <1> -0.1383 14 N14 -2.5452 2.1600 -3.4320 N.2 1 <1> -0.1227 15 C15 -1.8716 2.1175 -2.2975 C.2 1 <1> 0.1301 16 C16 -1.8473 2.9330 -1.0627 C.2 1 <1> -0.0180 17 C17 -1.0317 2.6411 -0.0404 C.2 1 <1> -0.0533 18 C18 -0.1235 1.4759 -0.1297 C.2 1 <1> -0.0493 19 C19 -0.5863 -1.3444 0.7549 C.2 1 <1> 0.2787 20 O20 -0.6041 -0.9539 1.9106 O.2 1 <1> -0.2982 21 O21 -1.7225 -1.7841 0.1734 O.3 1 <1> -0.3022 22 C22 -2.8941 -1.8927 0.9861 C.3 1 <1> 0.0606 23 C23 -4.1232 -2.0260 0.0915 C.3 1 <1> -0.0400 24 C24 -2.7803 -3.1236 1.8809 C.3 1 <1> -0.0400 25 C25 1.6274 -2.9566 1.5804 C.3 1 <1> -0.0264 26 C26 4.6752 -0.4299 -0.8863 C.3 1 <1> -0.0267 27 H27 3.4691 -2.9056 -0.5033 H 1 <1> 0.1822 28 H28 0.6376 -1.0883 -2.1393 H 1 <1> 0.0491 29 H29 -2.5101 3.7934 -0.9828 H 1 <1> 0.0706 30 H30 -1.0371 3.2606 0.8552 H 1 <1> 0.0631 31 H31 0.5328 1.2529 0.7102 H 1 <1> 0.0633 32 H32 -2.9907 -1.0011 1.6230 H 1 <1> 0.0575 33 H33 -5.0193 -2.1089 0.7241 H 1 <1> 0.0253 34 H34 -4.2185 -1.1374 -0.5498 H 1 <1> 0.0253 35 H35 -4.0386 -2.9297 -0.5299 H 1 <1> 0.0253 36 H36 -3.6849 -3.1996 2.5022 H 1 <1> 0.0253 37 H37 -2.6929 -4.0296 1.2632 H 1 <1> 0.0253 38 H38 -1.9021 -3.0307 2.5367 H 1 <1> 0.0253 39 H39 0.6257 -2.8396 2.0197 H 1 <1> 0.0275 40 H40 1.7758 -4.0105 1.3026 H 1 <1> 0.0275 41 H41 2.3813 -2.6546 2.3223 H 1 <1> 0.0275 42 H42 4.7500 0.5793 -1.3175 H 1 <1> 0.0271 43 H43 5.0844 -0.4144 0.1346 H 1 <1> 0.0271 44 H44 5.2505 -1.1295 -1.5104 H 1 <1> 0.0271 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 2 5 5 6 1 6 6 7 1 7 7 8 2 8 8 9 1 9 9 4 1 10 9 10 1 11 10 11 1 12 11 12 2 13 12 13 1 14 13 14 1 15 14 15 2 16 15 11 1 17 15 16 1 18 16 17 2 19 17 18 1 20 18 10 2 21 8 19 1 22 19 20 2 23 19 21 1 24 21 22 1 25 22 23 1 26 22 24 1 27 7 25 1 28 5 26 1 29 6 27 1 30 9 28 1 31 16 29 1 32 17 30 1 33 18 31 1 34 22 32 1 35 23 33 1 36 23 34 1 37 23 35 1 38 24 36 1 39 24 37 1 40 24 38 1 41 25 39 1 42 25 40 1 43 25 41 1 44 26 42 1 45 26 43 1 46 26 44 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 27 29 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:19 2004 @MOLECULE 27 29 1 44 46 1 0 0 SMALL GASTEIGER @ATOM 1 N1 2.6363 1.3234 -1.8542 N.pl3 1 <1> 0.0835 2 O2 3.4417 2.0267 -1.2730 O.2 1 <1> -0.1700 3 O3 2.1169 1.7153 -2.8827 O.2 1 <1> -0.1700 4 C4 2.2909 0.0006 -1.3141 C.2 1 <1> 0.1599 5 C5 3.2235 -0.8439 -0.8529 C.2 1 <1> 0.0475 6 N6 2.8919 -2.0654 -0.3554 N.pl3 1 <1> -0.3135 7 C7 1.7319 -2.0812 0.3544 C.2 1 <1> 0.0302 8 C8 0.6810 -1.3360 -0.0095 C.2 1 <1> 0.0699 9 C9 0.8638 -0.4882 -1.2456 C.3 1 <1> 0.0840 10 C10 -0.0839 0.6869 -1.2121 C.2 1 <1> 0.0113 11 C11 -0.9590 0.9549 -2.3752 C.2 1 <1> 0.1339 12 N12 -1.1482 0.3815 -3.5490 N.2 1 <1> -0.1224 13 O13 -2.1293 1.0984 -4.2444 O.3 1 <1> -0.1383 14 N14 -2.5452 2.1600 -3.4320 N.2 1 <1> -0.1227 15 C15 -1.8716 2.1175 -2.2975 C.2 1 <1> 0.1301 16 C16 -1.8473 2.9330 -1.0627 C.2 1 <1> -0.0180 17 C17 -1.0317 2.6411 -0.0404 C.2 1 <1> -0.0533 18 C18 -0.1235 1.4759 -0.1297 C.2 1 <1> -0.0493 19 C19 -0.5863 -1.3444 0.7549 C.2 1 <1> 0.2787 20 O20 -0.6041 -0.9539 1.9106 O.2 1 <1> -0.2982 21 O21 -1.7225 -1.7841 0.1734 O.3 1 <1> -0.3022 22 C22 -2.8941 -1.8927 0.9861 C.3 1 <1> 0.0606 23 C23 -4.1232 -2.0260 0.0915 C.3 1 <1> -0.0400 24 C24 -2.7803 -3.1236 1.8809 C.3 1 <1> -0.0400 25 C25 1.6274 -2.9566 1.5804 C.3 1 <1> -0.0264 26 C26 4.6752 -0.4299 -0.8863 C.3 1 <1> -0.0267 27 H27 0.6260 -1.0686 -2.1345 H 1 <1> 0.0491 28 H28 3.4691 -2.9056 -0.5033 H 1 <1> 0.1822 29 H29 -2.5101 3.7934 -0.9828 H 1 <1> 0.0706 30 H30 -1.0371 3.2606 0.8552 H 1 <1> 0.0631 31 H31 0.5328 1.2529 0.7102 H 1 <1> 0.0633 32 H32 -2.9907 -1.0011 1.6230 H 1 <1> 0.0575 33 H33 -5.0193 -2.1089 0.7241 H 1 <1> 0.0253 34 H34 -4.2185 -1.1374 -0.5498 H 1 <1> 0.0253 35 H35 -4.0386 -2.9297 -0.5299 H 1 <1> 0.0253 36 H36 -3.6849 -3.1996 2.5022 H 1 <1> 0.0253 37 H37 -2.6929 -4.0296 1.2632 H 1 <1> 0.0253 38 H38 -1.9021 -3.0307 2.5367 H 1 <1> 0.0253 39 H39 0.6257 -2.8396 2.0197 H 1 <1> 0.0275 40 H40 1.7758 -4.0105 1.3026 H 1 <1> 0.0275 41 H41 2.3813 -2.6546 2.3223 H 1 <1> 0.0275 42 H42 4.7500 0.5793 -1.3175 H 1 <1> 0.0271 43 H43 5.0844 -0.4144 0.1346 H 1 <1> 0.0271 44 H44 5.2505 -1.1295 -1.5104 H 1 <1> 0.0271 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 2 5 5 6 1 6 6 7 1 7 7 8 2 8 8 9 1 9 9 27 1 10 9 4 1 11 9 10 1 12 10 11 1 13 11 12 2 14 12 13 1 15 13 14 1 16 14 15 2 17 15 11 1 18 15 16 1 19 16 17 2 20 17 18 1 21 18 10 2 22 8 19 1 23 19 20 2 24 19 21 1 25 21 22 1 26 22 23 1 27 22 24 1 28 7 25 1 29 5 26 1 30 6 28 1 31 16 29 1 32 17 30 1 33 18 31 1 34 22 32 1 35 23 33 1 36 23 34 1 37 23 35 1 38 24 36 1 39 24 37 1 40 24 38 1 41 25 39 1 42 25 40 1 43 25 41 1 44 26 42 1 45 26 43 1 46 26 44 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 25 28 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:19 2004 @MOLECULE 25 28 1 46 49 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -3.0445 -1.0762 1.6094 S.o2 1 <1> 0.0856 2 O2 -2.7466 -1.6077 2.9030 O.2 1 <1> -0.2041 3 O3 -3.2271 -2.1503 0.6832 O.2 1 <1> -0.2041 4 N4 -1.7204 -0.0642 1.0754 N.am 1 <1> -0.2125 5 C5 -0.9916 -0.7414 -0.0068 C.3 1 <1> 0.0953 6 C6 -0.1970 -1.9326 0.5602 C.3 1 <1> -0.0068 7 N7 0.8935 -1.4684 1.4298 N.4 1 <1> 0.2375 8 C8 1.8464 -0.6050 0.7174 C.3 1 <1> -0.0110 9 C9 1.1369 0.6416 0.1569 C.3 1 <1> 0.0278 10 C10 -0.0670 0.2596 -0.7242 C.3 1 <1> -0.0119 11 C11 2.0412 1.6370 -0.5298 C.ar 1 <1> -0.0376 12 C12 3.3832 1.4651 -0.1703 C.ar 1 <1> -0.0012 13 C13 4.3759 2.2430 -0.7782 C.ar 1 <1> 0.0515 14 N14 5.6149 1.8495 -0.2194 N.pl3 1 <1> -0.3079 15 C15 5.3999 0.8680 0.6973 C.2 1 <1> 0.0056 16 C16 4.0933 0.5837 0.7833 C.2 1 <1> -0.0271 17 C17 3.0782 -0.2219 1.5584 C.3 1 <1> 0.0143 18 C18 4.0265 3.1927 -1.7456 C.ar 1 <1> -0.0419 19 C19 2.6844 3.3645 -2.1052 C.ar 1 <1> -0.0670 20 C20 1.6917 2.5867 -1.4973 C.ar 1 <1> -0.0653 21 C21 1.6073 -2.6287 1.9823 C.3 1 <1> -0.0427 22 N22 -4.5098 -0.1231 1.6936 N.am 1 <1> -0.2237 23 C23 -5.6111 -0.9605 2.1904 C.3 1 <1> 0.0327 24 H24 -1.7561 -1.0985 -0.6936 H 1 <1> 0.0626 25 H25 0.7199 1.1574 1.0194 H 1 <1> 0.0399 26 H26 -1.4945 0.8356 1.4487 H 1 <1> 0.2034 27 H27 -0.8679 -2.5725 1.1521 H 1 <1> 0.0838 28 H28 0.2384 -2.5106 -0.2682 H 1 <1> 0.0838 29 H29 0.4964 -0.9486 2.1967 H 1 <1> 0.2034 30 H30 2.2315 -1.1811 -0.1368 H 1 <1> 0.0859 31 H31 -0.6486 1.1633 -0.9586 H 1 <1> 0.0298 32 H32 0.2941 -0.2054 -1.6533 H 1 <1> 0.0298 33 H33 6.5336 2.2437 -0.4674 H 1 <1> 0.1869 34 H34 6.1806 0.3812 1.2800 H 1 <1> 0.0718 35 H35 3.5519 -1.1503 1.9100 H 1 <1> 0.0361 36 H36 2.7321 0.3712 2.4177 H 1 <1> 0.0361 37 H37 4.7951 3.7950 -2.2162 H 1 <1> 0.0599 38 H38 2.4139 4.0998 -2.8544 H 1 <1> 0.0576 39 H39 0.6525 2.7198 -1.7757 H 1 <1> 0.0578 40 H40 0.8896 -3.2708 2.5139 H 1 <1> 0.0778 41 H41 2.0704 -3.2064 1.1688 H 1 <1> 0.0778 42 H42 2.3792 -2.2921 2.6899 H 1 <1> 0.0778 43 H43 -4.5861 0.8419 1.4426 H 1 <1> 0.2025 44 H44 -6.5276 -0.3543 2.2402 H 1 <1> 0.0501 45 H45 -5.7776 -1.8058 1.5065 H 1 <1> 0.0501 46 H46 -5.3736 -1.3340 3.1974 H 1 <1> 0.0501 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 1 5 5 24 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 25 1 11 9 10 1 12 10 5 1 13 9 11 1 14 11 12 ar 15 12 13 ar 16 13 14 1 17 14 15 1 18 15 16 2 19 16 12 1 20 16 17 1 21 17 8 1 22 13 18 ar 23 18 19 ar 24 19 20 ar 25 20 11 ar 26 7 21 1 27 1 22 1 28 22 23 1 29 4 26 1 30 6 27 1 31 6 28 1 32 7 29 1 33 8 30 1 34 10 31 1 35 10 32 1 36 14 33 1 37 15 34 1 38 17 35 1 39 17 36 1 40 18 37 1 41 19 38 1 42 20 39 1 43 21 40 1 44 21 41 1 45 21 42 1 46 22 43 1 47 23 44 1 48 23 45 1 49 23 46 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 29 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:19 2004 @MOLECULE 26 29 1 49 52 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -3.4036 -1.4291 1.7758 S.o2 1 <1> 0.0856 2 O2 -3.0511 -1.9421 3.0632 O.2 1 <1> -0.2041 3 O3 -3.5401 -2.5123 0.8521 O.2 1 <1> -0.2041 4 N4 -2.1511 -0.3415 1.2183 N.am 1 <1> -0.2125 5 C5 -1.4009 -0.9771 0.1255 C.3 1 <1> 0.0953 6 C6 -0.5360 -2.1243 0.6798 C.3 1 <1> -0.0068 7 N7 0.5392 -1.6031 1.5361 N.4 1 <1> 0.2375 8 C8 1.4347 -0.6886 0.8132 C.3 1 <1> -0.0110 9 C9 0.6518 0.5186 0.2644 C.3 1 <1> 0.0278 10 C10 -0.5411 0.0733 -0.6018 C.3 1 <1> -0.0119 11 C11 1.4918 1.5622 -0.4323 C.ar 1 <1> -0.0376 12 C12 2.8453 1.4614 -0.0893 C.ar 1 <1> -0.0010 13 C13 3.7879 2.2918 -0.7075 C.ar 1 <1> 0.0538 14 N14 5.0542 1.9663 -0.1666 N.pl3 1 <1> -0.2968 15 C15 4.9036 0.9736 0.7507 C.2 1 <1> 0.0081 16 C16 3.6154 0.6191 0.8530 C.2 1 <1> -0.0269 17 C17 2.6549 -0.2409 1.6392 C.3 1 <1> 0.0143 18 C18 6.3281 2.5995 -0.5367 C.3 1 <1> 0.0210 19 C19 3.3768 3.2229 -1.6688 C.ar 1 <1> -0.0417 20 C20 2.0232 3.3237 -2.0118 C.ar 1 <1> -0.0670 21 C21 1.0807 2.4934 -1.3936 C.ar 1 <1> -0.0653 22 C22 1.3216 -2.7238 2.0771 C.3 1 <1> -0.0427 23 N23 -4.9203 -0.5635 1.8880 N.am 1 <1> -0.2237 24 C24 -5.9613 -1.4638 2.4046 C.3 1 <1> 0.0327 25 H25 -2.1540 -1.3740 -0.5521 H 1 <1> 0.0626 26 H26 0.2188 1.0101 1.1331 H 1 <1> 0.0399 27 H27 -1.9732 0.5712 1.5862 H 1 <1> 0.2034 28 H28 -1.1636 -2.8002 1.2791 H 1 <1> 0.0838 29 H29 -0.0809 -2.6770 -0.1553 H 1 <1> 0.0838 30 H30 0.1247 -1.1065 2.3091 H 1 <1> 0.2034 31 H31 1.8392 -1.2419 -0.0471 H 1 <1> 0.0859 32 H32 -1.1737 0.9446 -0.8268 H 1 <1> 0.0298 33 H33 -0.1675 -0.3703 -1.5364 H 1 <1> 0.0298 34 H34 5.7167 0.5287 1.3225 H 1 <1> 0.0720 35 H35 3.1822 -1.1430 1.9829 H 1 <1> 0.0361 36 H36 2.2884 0.3316 2.5040 H 1 <1> 0.0361 37 H37 6.1378 3.3667 -1.3016 H 1 <1> 0.0497 38 H38 6.7796 3.0773 0.3452 H 1 <1> 0.0497 39 H39 7.0158 1.8462 -0.9484 H 1 <1> 0.0497 40 H40 4.1066 3.8658 -2.1475 H 1 <1> 0.0599 41 H41 1.7049 4.0447 -2.7561 H 1 <1> 0.0576 42 H42 0.0326 2.5715 -1.6592 H 1 <1> 0.0578 43 H43 0.6465 -3.4044 2.6167 H 1 <1> 0.0778 44 H44 1.8047 -3.2746 1.2566 H 1 <1> 0.0778 45 H45 2.0833 -2.3469 2.7754 H 1 <1> 0.0778 46 H46 -5.0576 0.3953 1.6392 H 1 <1> 0.2025 47 H47 -6.9106 -0.9122 2.4720 H 1 <1> 0.0501 48 H48 -6.0907 -2.3176 1.7233 H 1 <1> 0.0501 49 H49 -5.6836 -1.8224 3.4067 H 1 <1> 0.0501 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 1 5 5 25 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 26 1 11 9 10 1 12 10 5 1 13 9 11 1 14 11 12 ar 15 12 13 ar 16 13 14 1 17 14 15 1 18 15 16 2 19 16 12 1 20 16 17 1 21 17 8 1 22 14 18 1 23 13 19 ar 24 19 20 ar 25 20 21 ar 26 21 11 ar 27 7 22 1 28 1 23 1 29 23 24 1 30 4 27 1 31 6 28 1 32 6 29 1 33 7 30 1 34 8 31 1 35 10 32 1 36 10 33 1 37 15 34 1 38 17 35 1 39 17 36 1 40 18 37 1 41 18 38 1 42 18 39 1 43 19 40 1 44 20 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 22 45 1 49 23 46 1 50 24 47 1 51 24 48 1 52 24 49 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 72 76 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:19 2004 @MOLECULE 72 76 1 140 144 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -0.8663 -2.6113 1.4908 S.3 1 <1> -0.0901 2 S2 -2.4846 -1.3730 1.3941 S.3 1 <1> -0.0901 3 C3 -2.4270 -0.0973 0.0973 C.3 1 <1> 0.0363 4 C4 -2.9696 1.2693 0.5548 C.3 1 <1> 0.1247 5 C5 -2.3702 2.4714 -0.1350 C.2 1 <1> 0.2198 6 N6 -1.5375 3.3523 0.4122 N.am 1 <1> -0.2845 7 C7 -0.3191 4.1212 0.1244 C.3 1 <1> 0.1193 8 C8 -0.0463 4.9221 1.3758 C.2 1 <1> 0.2193 9 N9 0.9688 5.1890 2.1874 N.am 1 <1> -0.2846 10 C10 2.4108 4.9277 2.2996 C.3 1 <1> 0.1183 11 C11 2.6735 4.6733 3.7648 C.2 1 <1> 0.2192 12 N12 3.3334 3.7931 4.5113 N.am 1 <1> -0.2849 13 C13 4.2766 2.6725 4.3885 C.3 1 <1> 0.1149 14 C14 3.8803 1.6941 5.4686 C.2 1 <1> 0.2190 15 N15 3.6926 0.3865 5.6211 N.am 1 <1> -0.2827 16 C16 3.7733 -0.8607 4.8472 C.3 1 <1> 0.1406 17 C17 2.5512 -1.6553 5.2415 C.2 1 <1> 0.2215 18 N18 1.6151 -2.4252 4.6942 N.am 1 <1> -0.2840 19 C19 1.2510 -2.9546 3.3719 C.3 1 <1> 0.1246 20 C20 -0.2771 -2.9385 3.1814 C.3 1 <1> 0.0363 21 C21 1.7754 -4.3621 3.2174 C.2 1 <1> 0.2194 22 O22 1.3933 -5.2480 3.9804 O.2 1 <1> -0.3360 23 N23 2.6503 -4.6440 2.2562 N.am 1 <1> -0.2898 24 C24 3.0827 -6.0322 2.0399 C.3 1 <1> 0.0862 25 C25 3.6926 -6.1643 0.6451 C.3 1 <1> 0.0769 26 O26 2.7987 -5.6052 -0.3209 O.3 1 <1> -0.3897 27 C27 3.9254 -7.6390 0.3292 C.3 1 <1> -0.0367 28 C28 4.1263 -6.4102 3.0900 C.3 1 <1> 0.0690 29 O29 4.2669 -7.8326 3.1320 O.3 1 <1> -0.3927 30 O30 2.3614 -1.5604 6.4530 O.2 1 <1> -0.3359 31 C31 5.0373 -1.6286 5.2311 C.3 1 <1> 0.0846 32 O32 6.1841 -0.8081 4.9934 O.3 1 <1> -0.3892 33 C33 5.1367 -2.8978 4.3898 C.3 1 <1> -0.0362 34 O34 3.6666 2.2849 6.5260 O.2 1 <1> -0.3360 35 C35 5.7023 3.1652 4.6325 C.3 1 <1> -0.0204 36 C36 5.8747 3.5141 6.1102 C.3 1 <1> -0.0456 37 C37 7.2257 4.1970 6.3180 C.3 1 <1> -0.0126 38 C38 7.3997 4.5427 7.7962 C.3 1 <1> -0.0354 39 N39 8.6794 5.2400 7.9890 N.4 1 <1> 0.2185 40 O40 2.1206 5.5195 4.4656 O.2 1 <1> -0.3360 41 C41 3.1989 6.1514 1.8348 C.3 1 <1> 0.0029 42 C42 4.6778 5.8553 1.9080 C.2 1 <1> -0.0299 43 C43 5.5539 6.3988 2.7641 C.2 1 <1> 0.0054 44 N44 6.8021 5.9037 2.5487 N.pl3 1 <1> -0.3080 45 C45 6.7546 4.9731 1.4837 C.ar 1 <1> 0.0512 46 C46 5.4257 4.9116 1.0475 C.ar 1 <1> -0.0050 47 C47 5.0743 4.0627 -0.0089 C.ar 1 <1> -0.0605 48 C48 6.0518 3.2755 -0.6291 C.ar 1 <1> -0.0689 49 C49 7.3807 3.3370 -0.1929 C.ar 1 <1> -0.0673 50 C50 7.7321 4.1859 0.8635 C.ar 1 <1> -0.0419 51 O51 -1.0624 5.5041 1.7523 O.2 1 <1> -0.3360 52 C52 -0.5649 5.0601 -1.0558 C.3 1 <1> 0.0070 53 C53 0.6575 5.9178 -1.2797 C.ar 1 <1> -0.0375 54 C54 0.6818 7.2374 -0.8127 C.ar 1 <1> -0.0494 55 C55 1.8151 8.0327 -1.0203 C.ar 1 <1> -0.0282 56 C56 2.9242 7.5083 -1.6948 C.ar 1 <1> 0.0649 57 C57 2.8999 6.1887 -2.1618 C.ar 1 <1> -0.0282 58 C58 1.7666 5.3935 -1.9542 C.ar 1 <1> -0.0494 59 O59 4.0333 8.2865 -1.8979 O.3 1 <1> -0.3750 60 O60 -2.6807 2.6525 -1.3113 O.2 1 <1> -0.3360 61 N61 -4.4296 1.2919 0.3851 N.am 1 <1> -0.2814 62 C62 -5.2192 1.4679 1.4408 C.2 1 <1> 0.2426 63 O63 -4.7271 1.6581 2.5519 O.2 1 <1> -0.3323 64 C64 -6.7197 1.4344 1.2753 C.3 1 <1> 0.0582 65 N65 -7.1442 0.0702 0.9293 N.4 1 <1> 0.2286 66 C66 -7.3860 1.8587 2.5833 C.3 1 <1> 0.0254 67 C67 -8.8844 1.8865 2.3990 C.ar 1 <1> -0.0414 68 C68 -9.4964 2.9976 1.8065 C.ar 1 <1> -0.0584 69 C69 -10.8857 3.0233 1.6357 C.ar 1 <1> -0.0615 70 C70 -11.6630 1.9380 2.0572 C.ar 1 <1> -0.0617 71 C71 -11.0511 0.8269 2.6497 C.ar 1 <1> -0.0615 72 C72 -9.6618 0.8012 2.8206 C.ar 1 <1> -0.0584 73 H73 -1.3821 0.0426 -0.2166 H 1 <1> 0.0413 74 H74 -3.0336 -0.4322 -0.7570 H 1 <1> 0.0413 75 H75 -2.7573 1.3656 1.6298 H 1 <1> 0.0672 76 H76 -1.8476 3.5644 1.3390 H 1 <1> 0.1797 77 H77 0.5243 3.4564 -0.1136 H 1 <1> 0.0668 78 H78 0.6560 5.7377 2.9627 H 1 <1> 0.1797 79 H79 2.7027 4.0598 1.6902 H 1 <1> 0.0667 80 H80 3.1161 3.9431 5.4758 H 1 <1> 0.1797 81 H81 4.2192 2.2107 3.3918 H 1 <1> 0.0664 82 H82 3.4059 0.1892 6.5586 H 1 <1> 0.1798 83 H83 3.7866 -0.6592 3.7659 H 1 <1> 0.0690 84 H84 0.9660 -2.7365 5.3883 H 1 <1> 0.1797 85 H85 1.7161 -2.3302 2.5949 H 1 <1> 0.0672 86 H86 -0.6708 -3.9215 3.4791 H 1 <1> 0.0413 87 H87 -0.6959 -2.1548 3.8298 H 1 <1> 0.0413 88 H88 3.0140 -3.9116 1.6806 H 1 <1> 0.1792 89 H89 2.2224 -6.7107 2.1371 H 1 <1> 0.0599 90 H90 4.6582 -5.6388 0.6085 H 1 <1> 0.0614 91 H91 3.1841 -5.6908 -1.1850 H 1 <1> 0.2099 92 H92 4.3643 -7.7250 -0.6758 H 1 <1> 0.0255 93 H93 4.6206 -8.0744 1.0620 H 1 <1> 0.0255 94 H94 2.9694 -8.1826 0.3502 H 1 <1> 0.0255 95 H95 5.0971 -5.9641 2.8285 H 1 <1> 0.0581 96 H96 3.8048 -6.0549 4.0801 H 1 <1> 0.0581 97 H97 4.9168 -8.0600 3.7865 H 1 <1> 0.2095 98 H98 4.9942 -1.9116 6.2932 H 1 <1> 0.0620 99 H99 6.9656 -1.2916 5.2341 H 1 <1> 0.2099 100 H100 6.0487 -3.4442 4.6723 H 1 <1> 0.0255 101 H101 4.2628 -3.5398 4.5747 H 1 <1> 0.0255 102 H102 5.1915 -2.6371 3.3226 H 1 <1> 0.0255 103 H103 6.4205 2.3755 4.3670 H 1 <1> 0.0293 104 H104 5.8944 4.0649 4.0295 H 1 <1> 0.0293 105 H105 5.0761 4.2010 6.4269 H 1 <1> 0.0268 106 H106 5.8425 2.5967 6.7163 H 1 <1> 0.0268 107 H107 8.0369 3.5196 6.0129 H 1 <1> 0.0317 108 H108 7.2696 5.1243 5.7280 H 1 <1> 0.0317 109 H109 6.5823 5.2018 8.1239 H 1 <1> 0.0813 110 H110 7.4023 3.6213 8.3970 H 1 <1> 0.0813 111 H111 8.7869 5.4645 8.9658 H 1 <1> 0.1994 112 H112 9.4414 4.6453 7.7032 H 1 <1> 0.1994 113 H113 8.6899 6.0935 7.4530 H 1 <1> 0.1994 114 H114 2.9351 6.3919 0.7944 H 1 <1> 0.0334 115 H115 2.9749 7.0089 2.4863 H 1 <1> 0.0334 116 H116 5.3015 7.1346 3.5262 H 1 <1> 0.0718 117 H117 7.6472 6.1645 3.0766 H 1 <1> 0.1869 118 H118 4.0453 4.0150 -0.3466 H 1 <1> 0.0581 119 H119 5.7797 2.6183 -1.4471 H 1 <1> 0.0575 120 H120 8.1375 2.7274 -0.6731 H 1 <1> 0.0576 121 H121 8.7611 4.2336 1.2012 H 1 <1> 0.0599 122 H122 -0.7592 4.4729 -1.9654 H 1 <1> 0.0347 123 H123 -1.4234 5.7132 -0.8404 H 1 <1> 0.0347 124 H124 -0.1769 7.6434 -0.2903 H 1 <1> 0.0659 125 H125 1.8339 9.0545 -0.6588 H 1 <1> 0.0678 126 H126 3.7586 5.7827 -2.6841 H 1 <1> 0.0678 127 H127 1.7478 4.3717 -2.3157 H 1 <1> 0.0659 128 H128 3.8819 9.1452 -1.5209 H 1 <1> 0.1944 129 H129 -4.8291 1.1749 -0.5241 H 1 <1> 0.1798 130 H130 -7.0235 2.1327 0.4816 H 1 <1> 0.0969 131 H131 -8.1462 0.0559 0.8206 H 1 <1> 0.2003 132 H132 -6.7159 -0.2135 0.0621 H 1 <1> 0.2003 133 H133 -6.8849 -0.5676 1.6655 H 1 <1> 0.2003 134 H134 -7.1384 1.1400 3.3783 H 1 <1> 0.0375 135 H135 -7.0435 2.8647 2.8672 H 1 <1> 0.0375 136 H136 -8.8945 3.8380 1.4800 H 1 <1> 0.0620 137 H137 -11.3595 3.8836 1.1770 H 1 <1> 0.0618 138 H138 -12.7387 1.9579 1.9248 H 1 <1> 0.0618 139 H139 -11.6530 -0.0135 2.9761 H 1 <1> 0.0618 140 H140 -9.1880 -0.0591 3.2794 H 1 <1> 0.0620 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 19 20 1 20 20 1 1 21 19 21 1 22 21 22 2 23 21 23 1 24 23 24 1 25 24 25 1 26 25 26 1 27 25 27 1 28 24 28 1 29 28 29 1 30 17 30 2 31 16 31 1 32 31 32 1 33 31 33 1 34 14 34 2 35 13 35 1 36 35 36 1 37 36 37 1 38 37 38 1 39 38 39 1 40 11 40 2 41 10 41 1 42 41 42 1 43 42 43 2 44 43 44 1 45 44 45 1 46 45 46 ar 47 46 42 1 48 46 47 ar 49 47 48 ar 50 48 49 ar 51 49 50 ar 52 50 45 ar 53 8 51 2 54 7 52 1 55 52 53 1 56 53 54 ar 57 54 55 ar 58 55 56 ar 59 56 57 ar 60 57 58 ar 61 58 53 ar 62 56 59 1 63 5 60 2 64 4 61 1 65 61 62 1 66 62 63 2 67 62 64 1 68 64 65 1 69 64 66 1 70 66 67 1 71 67 68 ar 72 68 69 ar 73 69 70 ar 74 70 71 ar 75 71 72 ar 76 72 67 ar 77 3 73 1 78 3 74 1 79 4 75 1 80 6 76 1 81 7 77 1 82 9 78 1 83 10 79 1 84 12 80 1 85 13 81 1 86 15 82 1 87 16 83 1 88 18 84 1 89 19 85 1 90 20 86 1 91 20 87 1 92 23 88 1 93 24 89 1 94 25 90 1 95 26 91 1 96 27 92 1 97 27 93 1 98 27 94 1 99 28 95 1 100 28 96 1 101 29 97 1 102 31 98 1 103 32 99 1 104 33 100 1 105 33 101 1 106 33 102 1 107 35 103 1 108 35 104 1 109 36 105 1 110 36 106 1 111 37 107 1 112 37 108 1 113 38 109 1 114 38 110 1 115 39 111 1 116 39 112 1 117 39 113 1 118 41 114 1 119 41 115 1 120 43 116 1 121 44 117 1 122 47 118 1 123 48 119 1 124 49 120 1 125 50 121 1 126 52 122 1 127 52 123 1 128 54 124 1 129 55 125 1 130 57 126 1 131 58 127 1 132 59 128 1 133 61 129 1 134 64 130 1 135 65 131 1 136 65 132 1 137 65 133 1 138 66 134 1 139 66 135 1 140 68 136 1 141 69 137 1 142 70 138 1 143 71 139 1 144 72 140 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 32 33 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:19 2004 @MOLECULE 32 33 1 61 62 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -1.6165 0.0511 -0.1694 N.4 1 <1> 0.2302 2 C2 -2.7998 -0.6583 -0.6766 C.3 1 <1> -0.0141 3 C3 -4.0585 -0.0662 -0.0443 C.3 1 <1> 0.0646 4 N4 -5.2390 -0.7996 -0.5234 N.am 1 <1> -0.2828 5 C5 -6.4553 -0.4305 -0.1319 C.2 1 <1> 0.2906 6 O6 -6.5964 0.5556 0.6232 O.2 1 <1> -0.3243 7 N7 -7.5214 -1.1106 -0.5438 N.am 1 <1> -0.2508 8 C8 -8.8174 -0.7006 -0.1508 C.ar 1 <1> 0.0581 9 C9 -9.5497 0.1764 -0.9600 C.ar 1 <1> -0.0327 10 C10 -10.8319 0.5820 -0.5711 C.ar 1 <1> -0.0342 11 C11 -11.3820 0.1108 0.6270 C.ar 1 <1> 0.0568 12 C12 -10.6498 -0.7661 1.4362 C.ar 1 <1> -0.0342 13 C13 -9.3675 -1.1718 1.0473 C.ar 1 <1> -0.0327 14 O14 -12.6368 0.5078 1.0075 O.3 1 <1> -0.3787 15 C15 -0.4098 -0.4834 -0.8169 C.3 1 <1> -0.0050 16 C16 0.8241 0.2227 -0.2567 C.3 1 <1> 0.1155 17 O17 0.9250 -0.0352 1.1463 O.3 1 <1> -0.3845 18 C18 2.0745 -0.3005 -0.9620 C.3 1 <1> 0.0749 19 O19 3.2327 0.3297 -0.4087 O.3 1 <1> -0.3513 20 C20 4.4579 -0.0208 -0.9118 C.ar 1 <1> 0.0996 21 C21 5.6202 0.5636 -0.3947 C.ar 1 <1> 0.1099 22 C22 6.8722 0.2053 -0.9088 C.ar 1 <1> 0.0047 23 C23 6.9617 -0.7373 -1.9400 C.ar 1 <1> 0.0801 24 C24 5.7994 -1.3217 -2.4571 C.ar 1 <1> -0.0164 25 C25 4.5474 -0.9635 -1.9430 C.ar 1 <1> -0.0149 26 O26 8.1869 -1.0879 -2.4431 O.3 1 <1> -0.3533 27 C27 8.2280 -2.0479 -3.5022 C.3 1 <1> 0.0673 28 C28 9.6790 -2.2855 -3.9181 C.3 1 <1> 0.0683 29 O29 9.7173 -3.2139 -5.0051 O.3 1 <1> -0.3810 30 C30 11.0564 -3.5074 -5.4120 C.3 1 <1> 0.0365 31 C31 5.5274 1.5399 0.6734 C.1 1 <1> 0.1092 32 N32 5.4532 2.3209 1.5278 N.1 1 <1> -0.2362 33 H33 -1.6912 1.0341 -0.3794 H 1 <1> 0.2015 34 H34 -1.5387 -0.0826 0.8266 H 1 <1> 0.2015 35 H35 -2.8630 -0.5449 -1.7689 H 1 <1> 0.0833 36 H36 -2.7369 -1.7244 -0.4133 H 1 <1> 0.0833 37 H37 -4.0036 -0.1562 1.0506 H 1 <1> 0.0560 38 H38 -4.1568 0.9917 -0.3292 H 1 <1> 0.0560 39 H39 -5.1275 -1.5760 -1.1437 H 1 <1> 0.1751 40 H40 -7.4071 -1.9117 -1.1313 H 1 <1> 0.1968 41 H41 -9.1238 0.5413 -1.8876 H 1 <1> 0.0637 42 H42 -11.3989 1.2610 -1.1977 H 1 <1> 0.0636 43 H43 -11.0757 -1.1310 2.3639 H 1 <1> 0.0636 44 H44 -8.8006 -1.8508 1.6739 H 1 <1> 0.0637 45 H45 -12.9876 1.0968 0.3498 H 1 <1> 0.1930 46 H46 -0.3250 -1.5615 -0.6158 H 1 <1> 0.0840 47 H47 -0.4592 -0.3070 -1.9015 H 1 <1> 0.0840 48 H48 0.7467 1.3057 -0.4327 H 1 <1> 0.0667 49 H49 1.6937 0.4065 1.4875 H 1 <1> 0.2101 50 H50 2.1572 -1.3877 -0.8169 H 1 <1> 0.0556 51 H51 2.0217 -0.0684 -2.0359 H 1 <1> 0.0556 52 H52 7.7722 0.6577 -0.5084 H 1 <1> 0.0747 53 H53 5.8688 -2.0516 -3.2556 H 1 <1> 0.0730 54 H54 3.6474 -1.4160 -2.3433 H 1 <1> 0.0731 55 H55 7.7953 -2.9996 -3.1601 H 1 <1> 0.0551 56 H56 7.6663 -1.6708 -4.3695 H 1 <1> 0.0551 57 H57 10.1339 -1.3381 -4.2429 H 1 <1> 0.0580 58 H58 10.2457 -2.7033 -3.0730 H 1 <1> 0.0580 59 H59 11.0283 -4.2229 -6.2470 H 1 <1> 0.0523 60 H60 11.5573 -2.5868 -5.7460 H 1 <1> 0.0523 61 H61 11.6131 -3.9549 -4.5755 H 1 <1> 0.0523 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 8 9 ar 9 9 10 ar 10 10 11 ar 11 11 12 ar 12 12 13 ar 13 13 8 ar 14 11 14 1 15 1 15 1 16 15 16 1 17 16 17 1 18 16 18 1 19 18 19 1 20 19 20 1 21 20 21 ar 22 21 22 ar 23 22 23 ar 24 23 24 ar 25 24 25 ar 26 25 20 ar 27 23 26 1 28 26 27 1 29 27 28 1 30 28 29 1 31 29 30 1 32 21 31 1 33 31 32 3 34 1 33 1 35 1 34 1 36 2 35 1 37 2 36 1 38 3 37 1 39 3 38 1 40 4 39 1 41 7 40 1 42 9 41 1 43 10 42 1 44 12 43 1 45 13 44 1 46 14 45 1 47 15 46 1 48 15 47 1 49 16 48 1 50 17 49 1 51 18 50 1 52 18 51 1 53 22 52 1 54 24 53 1 55 25 54 1 56 27 55 1 57 27 56 1 58 28 57 1 59 28 58 1 60 30 59 1 61 30 60 1 62 30 61 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 16 15 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:19 2004 @MOLECULE 16 15 1 34 33 1 0 0 SMALL GASTEIGER @ATOM 1 S1 1.4922 2.3708 -0.2409 S.3 1 <1> -0.0923 2 S2 -0.4744 2.7681 0.1283 S.3 1 <1> -0.0923 3 C3 -0.9348 1.6465 1.4856 C.3 1 <1> 0.0137 4 C4 -2.4110 1.8412 1.8287 C.3 1 <1> 0.0137 5 S5 -2.8732 0.7147 3.1814 S.3 1 <1> -0.0922 6 S6 -4.8587 1.0582 3.4995 S.3 1 <1> -0.0908 7 C7 -5.7206 -0.1343 2.4282 C.3 1 <1> 0.0271 8 C8 -7.2305 0.0549 2.5671 C.3 1 <1> 0.0540 9 O9 -7.9077 -0.8804 1.7235 O.3 1 <1> -0.3942 10 C10 1.4792 1.0820 -1.5259 C.3 1 <1> 0.0137 11 C11 2.9155 0.6842 -1.8629 C.3 1 <1> 0.0137 12 S12 2.9023 -0.6095 -3.1429 S.3 1 <1> -0.0922 13 S13 4.8667 -1.0608 -3.4578 S.3 1 <1> -0.0908 14 C14 5.2261 -2.4266 -2.3098 C.3 1 <1> 0.0271 15 C15 6.6938 -2.8304 -2.4422 C.3 1 <1> 0.0540 16 O16 6.9768 -3.9018 -1.5384 O.3 1 <1> -0.3942 17 H17 -0.7757 0.6027 1.1772 H 1 <1> 0.0393 18 H18 -0.3297 1.8708 2.3764 H 1 <1> 0.0393 19 H19 -2.5849 2.8776 2.1534 H 1 <1> 0.0393 20 H20 -3.0314 1.6147 0.9491 H 1 <1> 0.0393 21 H21 -5.4359 0.0331 1.3790 H 1 <1> 0.0407 22 H22 -5.4613 -1.1604 2.7280 H 1 <1> 0.0407 23 H23 -7.5342 -0.1212 3.6095 H 1 <1> 0.0565 24 H24 -7.5082 1.0748 2.2627 H 1 <1> 0.0565 25 H25 -8.8452 -0.7570 1.8150 H 1 <1> 0.2094 26 H26 0.9409 0.1955 -1.1596 H 1 <1> 0.0393 27 H27 0.9937 1.4665 -2.4349 H 1 <1> 0.0393 28 H28 3.4645 1.5574 -2.2450 H 1 <1> 0.0393 29 H29 3.4142 0.2912 -0.9647 H 1 <1> 0.0393 30 H30 5.0376 -2.1037 -1.2753 H 1 <1> 0.0407 31 H31 4.5949 -3.2940 -2.5528 H 1 <1> 0.0407 32 H32 6.8966 -3.1681 -3.4692 H 1 <1> 0.0565 33 H33 7.3398 -1.9754 -2.1941 H 1 <1> 0.0565 34 H34 7.8903 -4.1474 -1.6262 H 1 <1> 0.2094 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 1 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 3 17 1 17 3 18 1 18 4 19 1 19 4 20 1 20 7 21 1 21 7 22 1 22 8 23 1 23 8 24 1 24 9 25 1 25 10 26 1 26 10 27 1 27 11 28 1 28 11 29 1 29 14 30 1 30 14 31 1 31 15 32 1 32 15 33 1 33 16 34 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 28 31 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:19 2004 @MOLECULE 28 31 1 53 56 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -4.1086 -0.8010 2.3351 S.o2 1 <1> 0.0877 2 O2 -4.0379 -0.9837 3.7516 O.2 1 <1> -0.2039 3 O3 -4.2596 -2.0721 1.6975 O.2 1 <1> -0.2039 4 N4 -2.6387 -0.0366 1.7715 N.am 1 <1> -0.2123 5 C5 -2.1104 -0.7805 0.6189 C.3 1 <1> 0.0953 6 C6 -1.3211 -2.0105 1.1045 C.3 1 <1> -0.0068 7 N7 -0.0939 -1.6027 1.8036 N.4 1 <1> 0.2375 8 C8 0.8034 -0.8174 0.9439 C.3 1 <1> -0.0110 9 C9 0.1025 0.4624 0.4515 C.3 1 <1> 0.0278 10 C10 -1.2332 0.1439 -0.2457 C.3 1 <1> -0.0119 11 C11 0.9633 1.3832 -0.3800 C.ar 1 <1> -0.0376 12 C12 2.3284 1.1292 -0.2016 C.ar 1 <1> -0.0010 13 C13 3.2754 1.8277 -0.9601 C.ar 1 <1> 0.0557 14 N14 4.5535 1.3653 -0.5665 N.pl3 1 <1> -0.2708 15 C15 4.4056 0.4177 0.3977 C.2 1 <1> 0.0106 16 C16 3.1082 0.2216 0.6694 C.2 1 <1> -0.0268 17 C17 2.1612 -0.5005 1.5978 C.3 1 <1> 0.0143 18 C18 5.8354 1.8340 -1.1123 C.3 1 <1> 0.1305 19 O19 6.3185 2.9252 -0.3244 O.3 1 <1> -0.3717 20 C20 2.8572 2.7802 -1.8970 C.ar 1 <1> -0.0417 21 C21 1.4921 3.0342 -2.0754 C.ar 1 <1> -0.0670 22 C22 0.5451 2.3357 -1.3169 C.ar 1 <1> -0.0653 23 C23 0.6155 -2.7968 2.2851 C.3 1 <1> -0.0427 24 N24 -5.4801 0.2136 1.9455 N.am 1 <1> -0.2134 25 C25 -6.6952 -0.3518 2.5495 C.3 1 <1> 0.0354 26 C26 -5.6429 0.2783 0.4859 C.3 1 <1> 0.0354 27 H27 -2.9834 -1.0994 0.0533 H 1 <1> 0.0626 28 H28 -0.1581 1.0206 1.3483 H 1 <1> 0.0399 29 H29 -2.2225 0.7799 2.1716 H 1 <1> 0.2034 30 H30 -1.9423 -2.5937 1.8001 H 1 <1> 0.0838 31 H31 -1.0414 -2.6313 0.2406 H 1 <1> 0.0838 32 H32 -0.3478 -1.0436 2.6030 H 1 <1> 0.2034 33 H33 1.0299 -1.4335 0.0613 H 1 <1> 0.0859 34 H34 -1.7840 1.0793 -0.4232 H 1 <1> 0.0298 35 H35 -1.0338 -0.3612 -1.2023 H 1 <1> 0.0298 36 H36 5.2272 -0.1084 0.8816 H 1 <1> 0.0721 37 H37 2.6197 -1.4513 1.9070 H 1 <1> 0.0361 38 H38 1.9749 0.1303 2.4795 H 1 <1> 0.0361 39 H39 6.5737 1.0192 -1.0826 H 1 <1> 0.0843 40 H40 5.6967 2.1769 -2.1482 H 1 <1> 0.0843 41 H41 7.1465 3.2227 -0.6827 H 1 <1> 0.2120 42 H42 3.5904 3.3211 -2.4843 H 1 <1> 0.0599 43 H43 1.1683 3.7717 -2.8008 H 1 <1> 0.0576 44 H44 -0.5119 2.5324 -1.4550 H 1 <1> 0.0578 45 H45 -0.0605 -3.3802 2.9275 H 1 <1> 0.0778 46 H46 0.9246 -3.4189 1.4322 H 1 <1> 0.0778 47 H47 1.4974 -2.4984 2.8708 H 1 <1> 0.0778 48 H48 -7.5519 0.2915 2.2999 H 1 <1> 0.0503 49 H49 -6.8772 -1.3610 2.1515 H 1 <1> 0.0503 50 H50 -6.5857 -0.3941 3.6432 H 1 <1> 0.0503 51 H51 -6.5064 0.9175 0.2499 H 1 <1> 0.0503 52 H52 -4.7415 0.7102 0.0267 H 1 <1> 0.0503 53 H53 -5.8227 -0.7295 0.0835 H 1 <1> 0.0503 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 1 5 5 27 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 28 1 11 9 10 1 12 10 5 1 13 9 11 1 14 11 12 ar 15 12 13 ar 16 13 14 1 17 14 15 1 18 15 16 2 19 16 12 1 20 16 17 1 21 17 8 1 22 14 18 1 23 18 19 1 24 13 20 ar 25 20 21 ar 26 21 22 ar 27 22 11 ar 28 7 23 1 29 1 24 1 30 24 25 1 31 24 26 1 32 4 29 1 33 6 30 1 34 6 31 1 35 7 32 1 36 8 33 1 37 10 34 1 38 10 35 1 39 15 36 1 40 17 37 1 41 17 38 1 42 18 39 1 43 18 40 1 44 19 41 1 45 20 42 1 46 21 43 1 47 22 44 1 48 23 45 1 49 23 46 1 50 23 47 1 51 25 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 26 53 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 16 15 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:19 2004 @MOLECULE 16 15 1 30 29 1 0 0 SMALL GASTEIGER @ATOM 1 S1 4.8517 0.1462 -3.6449 S.3 1 <1> -0.0941 2 S2 2.8936 0.4813 -3.1812 S.3 1 <1> -0.0697 3 C3 2.7866 1.2390 -1.5851 C.2 1 <1> -0.0043 4 C4 1.5881 1.5238 -1.0577 C.2 1 <1> -0.0059 5 S5 1.4811 2.2814 0.5384 S.3 1 <1> -0.0728 6 S6 -0.4798 2.5225 1.0466 S.3 1 <1> -0.0728 7 C7 -1.0434 1.0898 1.9199 C.2 1 <1> -0.0059 8 C8 -2.3175 1.0118 2.3277 C.2 1 <1> -0.0043 9 S9 -2.8810 -0.4209 3.2010 S.3 1 <1> -0.0697 10 S10 -4.8681 -0.2246 3.6189 S.3 1 <1> -0.0941 11 C11 -5.7245 -0.9698 2.1964 C.3 1 <1> 0.0254 12 C12 -7.2353 -0.8499 2.3914 C.3 1 <1> 0.0537 13 O13 -7.9081 -1.4325 1.2722 O.3 1 <1> -0.3942 14 C14 5.2041 -1.5265 -3.0202 C.3 1 <1> 0.0254 15 C15 6.6676 -1.8732 -3.2900 C.3 1 <1> 0.0537 16 O16 6.9453 -3.1862 -2.7963 O.3 1 <1> -0.3942 17 H17 3.6947 1.4737 -1.0318 H 1 <1> 0.0796 18 H18 0.6800 1.2891 -1.6111 H 1 <1> 0.0792 19 H19 -0.3547 0.2717 2.1258 H 1 <1> 0.0792 20 H20 -3.0062 1.8299 2.1218 H 1 <1> 0.0796 21 H21 -5.4418 -0.4431 1.2731 H 1 <1> 0.0403 22 H22 -5.4592 -2.0343 2.1171 H 1 <1> 0.0403 23 H23 -7.5370 -1.3830 3.3050 H 1 <1> 0.0565 24 H24 -7.5189 0.2103 2.4648 H 1 <1> 0.0565 25 H25 -8.8462 -1.3544 1.4003 H 1 <1> 0.2094 26 H26 5.0231 -1.5656 -1.9359 H 1 <1> 0.0403 27 H27 4.5642 -2.2590 -3.5339 H 1 <1> 0.0403 28 H28 6.8627 -1.8512 -4.3723 H 1 <1> 0.0565 29 H29 7.3222 -1.1539 -2.7762 H 1 <1> 0.0565 30 H30 7.8562 -3.3947 -2.9674 H 1 <1> 0.2094 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 1 14 1 14 14 15 1 15 15 16 1 16 3 17 1 17 4 18 1 18 7 19 1 19 8 20 1 20 11 21 1 21 11 22 1 22 12 23 1 23 12 24 1 24 13 25 1 25 14 26 1 26 14 27 1 27 15 28 1 28 15 29 1 29 16 30 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 36 40 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:19 2004 @MOLECULE 36 40 1 67 71 1 0 0 SMALL GASTEIGER @ATOM 1 N1 8.4960 -1.0430 -0.4527 N.pl3 1 <1> -0.2826 2 C2 7.4447 -1.9189 -0.8131 C.ar 1 <1> 0.0633 3 C3 6.2476 -1.2058 -0.6770 C.ar 1 <1> 0.0289 4 C4 5.0266 -1.8256 -0.9686 C.ar 1 <1> 0.0694 5 C5 5.0027 -3.1585 -1.3962 C.ar 1 <1> -0.0356 6 C6 6.1998 -3.8716 -1.5323 C.ar 1 <1> -0.0584 7 C7 7.4208 -3.2518 -1.2407 C.ar 1 <1> -0.0346 8 O8 3.8552 -1.1279 -0.8354 O.3 1 <1> -0.3602 9 C9 2.6330 -1.8023 -1.1458 C.3 1 <1> 0.0728 10 C10 1.4553 -0.8594 -0.9039 C.3 1 <1> 0.1154 11 O11 1.4716 -0.4153 0.4554 O.3 1 <1> -0.3845 12 C12 0.1466 -1.5970 -1.1831 C.3 1 <1> -0.0029 13 N13 -0.8611 -0.6416 -1.6656 N.4 1 <1> 0.2446 14 C14 -2.0481 -1.3740 -2.1297 C.3 1 <1> 0.0096 15 C15 -3.1692 -0.4070 -2.5536 C.3 1 <1> 0.0104 16 N16 -3.5015 0.5333 -1.4737 N.4 1 <1> 0.2514 17 C17 -2.3175 1.2695 -1.0079 C.3 1 <1> 0.0104 18 C18 -1.1992 0.2981 -0.5869 C.3 1 <1> 0.0096 19 C19 -4.5144 1.4859 -1.9510 C.3 1 <1> 0.0313 20 C20 -5.7658 0.7364 -2.3412 C.ar 1 <1> 0.0048 21 C21 -6.2280 -0.3174 -1.5438 C.ar 1 <1> -0.0529 22 C22 -7.3883 -1.0123 -1.9056 C.ar 1 <1> -0.0613 23 C23 -8.0865 -0.6533 -3.0648 C.ar 1 <1> -0.0617 24 C24 -7.6243 0.4006 -3.8621 C.ar 1 <1> -0.0613 25 C25 -6.4640 1.0954 -3.5004 C.ar 1 <1> -0.0529 26 C26 -4.8385 2.4689 -0.8516 C.ar 1 <1> 0.0048 27 C27 -5.0790 3.8126 -1.1625 C.ar 1 <1> -0.0529 28 C28 -5.3795 4.7240 -0.1432 C.ar 1 <1> -0.0613 29 C29 -5.4396 4.2917 1.1870 C.ar 1 <1> -0.0617 30 C30 -5.1991 2.9480 1.4979 C.ar 1 <1> -0.0613 31 C31 -4.8986 2.0366 0.4786 C.ar 1 <1> -0.0529 32 C32 6.6369 0.1454 -0.2155 C.2 1 <1> -0.0142 33 C33 7.9724 0.1637 -0.1074 C.2 1 <1> 0.1388 34 C34 8.7509 1.3104 0.3186 C.1 1 <1> 0.1123 35 N35 9.3737 2.2278 0.6594 N.1 1 <1> -0.2411 36 H36 1.5361 -0.0005 -1.5669 H 1 <1> 0.0667 37 H37 9.4980 -1.2814 -0.4520 H 1 <1> 0.1919 38 H38 4.0573 -3.6384 -1.6219 H 1 <1> 0.0634 39 H39 6.1813 -4.9036 -1.8635 H 1 <1> 0.0613 40 H40 8.3477 -3.8039 -1.3460 H 1 <1> 0.0636 41 H41 2.6334 -2.1075 -2.2026 H 1 <1> 0.0553 42 H42 2.5201 -2.6857 -0.5003 H 1 <1> 0.0553 43 H43 0.7372 0.1701 0.5984 H 1 <1> 0.2101 44 H44 0.3081 -2.3641 -1.9547 H 1 <1> 0.0841 45 H45 -0.2216 -2.0663 -0.2589 H 1 <1> 0.0841 46 H46 -0.4804 -0.1104 -2.4330 H 1 <1> 0.2039 47 H47 -1.7782 -1.9952 -2.9964 H 1 <1> 0.0868 48 H48 -2.4263 -2.0099 -1.3157 H 1 <1> 0.0868 49 H49 -2.8398 0.1718 -3.4291 H 1 <1> 0.0868 50 H50 -4.0725 -0.9829 -2.8030 H 1 <1> 0.0868 51 H51 -3.8914 0.0182 -0.7000 H 1 <1> 0.2048 52 H52 -1.9391 1.9076 -1.8201 H 1 <1> 0.0868 53 H53 -2.5883 1.8885 -0.1399 H 1 <1> 0.0868 54 H54 -0.2961 0.8723 -0.3328 H 1 <1> 0.0868 55 H55 -1.5323 -0.2826 0.2859 H 1 <1> 0.0868 56 H56 -4.1260 2.0410 -2.8176 H 1 <1> 0.0958 57 H57 -5.6875 -0.5953 -0.6462 H 1 <1> 0.0622 58 H58 -7.7461 -1.8283 -1.2882 H 1 <1> 0.0618 59 H59 -8.9849 -1.1913 -3.3450 H 1 <1> 0.0618 60 H60 -8.1649 0.6787 -4.7596 H 1 <1> 0.0618 61 H61 -6.1062 1.9113 -4.1179 H 1 <1> 0.0622 62 H62 -5.0325 4.1473 -2.1925 H 1 <1> 0.0622 63 H63 -5.5656 5.7644 -0.3839 H 1 <1> 0.0618 64 H64 -5.6724 4.9974 1.9763 H 1 <1> 0.0618 65 H65 -5.2456 2.6133 2.5279 H 1 <1> 0.0618 66 H66 -4.7125 0.9962 0.7193 H 1 <1> 0.0622 67 H67 5.9618 0.9730 -0.0028 H 1 <1> 0.0627 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 4 8 1 9 8 9 1 10 9 10 1 11 10 36 1 12 10 11 1 13 10 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 13 1 21 16 19 1 22 19 20 1 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 20 ar 29 19 26 1 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 31 26 ar 36 3 32 1 37 32 33 2 38 33 1 1 39 33 34 1 40 34 35 3 41 1 37 1 42 5 38 1 43 6 39 1 44 7 40 1 45 9 41 1 46 9 42 1 47 11 43 1 48 12 44 1 49 12 45 1 50 13 46 1 51 14 47 1 52 14 48 1 53 15 49 1 54 15 50 1 55 16 51 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N13 -0.9588 -0.6772 -1.4294 N.4 1 <1> 0.2446 14 C14 -2.1870 -1.3493 -1.8775 C.3 1 <1> 0.0096 15 C15 -3.3254 -0.3371 -2.1036 C.3 1 <1> 0.0104 16 N16 -3.5619 0.4791 -0.9041 N.4 1 <1> 0.2514 17 C17 -2.3366 1.1547 -0.4537 C.3 1 <1> 0.0104 18 C18 -1.2011 0.1385 -0.2308 C.3 1 <1> 0.0096 19 C19 -4.5967 1.4823 -1.1932 C.3 1 <1> 0.0313 20 C20 -5.8151 0.7983 -1.7656 C.ar 1 <1> 0.0048 21 C21 -6.1775 -0.4772 -1.3165 C.ar 1 <1> -0.0529 22 C22 -7.3072 -1.1115 -1.8473 C.ar 1 <1> -0.0613 23 C23 -8.0743 -0.4702 -2.8272 C.ar 1 <1> -0.0617 24 C24 -7.7119 0.8053 -3.2763 C.ar 1 <1> -0.0613 25 C25 -6.5823 1.4395 -2.7455 C.ar 1 <1> -0.0529 26 C26 -4.9739 2.1981 0.0818 C.ar 1 <1> 0.0048 27 C27 -5.2617 3.5680 0.0566 C.ar 1 <1> -0.0529 28 C28 -5.6114 4.2317 1.2387 C.ar 1 <1> -0.0613 29 C29 -5.6732 3.5255 2.4459 C.ar 1 <1> -0.0617 30 C30 -5.3853 2.1556 2.4711 C.ar 1 <1> -0.0613 31 C31 -5.0357 1.4920 1.2890 C.ar 1 <1> -0.0529 32 C32 6.5472 -0.1552 0.2135 C.2 1 <1> -0.0142 33 C33 7.8712 -0.1847 0.4181 C.2 1 <1> 0.1388 34 C34 8.6678 0.9524 0.8363 C.1 1 <1> 0.1123 35 N35 9.3051 1.8621 1.1709 N.1 1 <1> -0.2411 36 H36 1.3409 -0.5604 0.1887 H 1 <1> 0.0667 37 H37 9.3517 -1.7077 0.2660 H 1 <1> 0.1919 38 H38 3.9082 -3.9069 -1.1683 H 1 <1> 0.0634 39 H39 5.9855 -5.2687 -1.1835 H 1 <1> 0.0613 40 H40 8.1565 -4.2293 -0.5699 H 1 <1> 0.0636 41 H41 2.5958 -2.3922 -1.9057 H 1 <1> 0.0553 42 H42 2.3306 -2.8114 -0.1740 H 1 <1> 0.0553 43 H43 0.9053 0.6859 -1.7121 H 1 <1> 0.2101 44 H44 0.1981 -2.3312 -2.0153 H 1 <1> 0.0841 45 H45 -0.2535 -2.2837 -0.2721 H 1 <1> 0.0841 46 H46 -0.6319 -0.0657 -2.1609 H 1 <1> 0.2039 47 H47 -1.9923 -1.8717 -2.8257 H 1 <1> 0.0868 48 H48 -2.5092 -2.0700 -1.1116 H 1 <1> 0.0868 49 H49 -3.0574 0.3338 -2.9330 H 1 <1> 0.0868 50 H50 -4.2523 -0.8785 -2.3437 H 1 <1> 0.0868 51 H51 -3.8974 -0.1170 -0.1638 H 1 <1> 0.2048 52 H52 -2.0142 1.8775 -1.2176 H 1 <1> 0.0868 53 H53 -2.5321 1.6746 0.4957 H 1 <1> 0.0868 54 H54 -0.2741 0.6778 0.0137 H 1 <1> 0.0868 55 H55 -1.4729 -0.5341 0.5960 H 1 <1> 0.0868 56 H56 -4.2108 2.2205 -1.9116 H 1 <1> 0.0958 57 H57 -5.5835 -0.9737 -0.5578 H 1 <1> 0.0622 58 H58 -7.5879 -2.0991 -1.4995 H 1 <1> 0.0618 59 H59 -8.9489 -0.9613 -3.2382 H 1 <1> 0.0618 60 H60 -8.3059 1.3018 -4.0350 H 1 <1> 0.0618 61 H61 -6.3017 2.4271 -3.0933 H 1 <1> 0.0622 62 H62 -5.2138 4.1148 -0.8782 H 1 <1> 0.0622 63 H63 -5.8343 5.2924 1.2192 H 1 <1> 0.0618 64 H64 -5.9440 4.0394 3.3612 H 1 <1> 0.0618 65 H65 -5.4331 1.6088 3.4059 H 1 <1> 0.0618 66 H66 -4.8128 0.4313 1.3085 H 1 <1> 0.0622 67 H67 5.8962 0.7100 0.3303 H 1 <1> 0.0627 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 4 8 1 9 8 9 1 10 9 10 1 11 10 36 1 12 10 11 1 13 10 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 13 1 21 16 19 1 22 19 20 1 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 20 ar 29 19 26 1 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 31 26 ar 36 3 32 1 37 32 33 2 38 33 1 1 39 33 34 1 40 34 35 3 41 1 37 1 42 5 38 1 43 6 39 1 44 7 40 1 45 9 41 1 46 9 42 1 47 11 43 1 48 12 44 1 49 12 45 1 50 13 46 1 51 14 47 1 52 14 48 1 53 15 49 1 54 15 50 1 55 16 51 1 56 17 52 1 57 17 53 1 58 18 54 1 59 18 55 1 60 19 56 1 61 21 57 1 62 22 58 1 63 23 59 1 64 24 60 1 65 25 61 1 66 27 62 1 67 28 63 1 68 29 64 1 69 30 65 1 70 31 66 1 71 32 67 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 30 32 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:19 2004 @MOLECULE 30 32 1 61 63 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -3.2495 -2.2886 -0.1529 S.o2 1 <1> 0.0881 2 O2 -3.7602 -1.1960 0.6155 O.2 1 <1> -0.2039 3 O3 -3.6449 -3.5226 0.4519 O.2 1 <1> -0.2039 4 N4 -1.5027 -2.1983 -0.2060 N.am 1 <1> -0.2123 5 C5 -0.9528 -2.5679 1.1063 C.3 1 <1> 0.0951 6 C6 -1.0593 -1.3757 2.0752 C.3 1 <1> -0.0066 7 N7 -0.1696 -0.2818 1.6595 N.4 1 <1> 0.2395 8 C8 1.2413 -0.6929 1.6236 C.3 1 <1> -0.0130 9 C9 1.4437 -1.8568 0.6357 C.3 1 <1> 0.0092 10 C10 0.5059 -3.0369 0.9515 C.3 1 <1> -0.0152 11 C11 2.9066 -2.3369 0.6696 C.3 1 <1> -0.0170 12 C12 3.9125 -1.2111 0.6388 C.ar 1 <1> -0.0345 13 C13 3.5502 0.1150 0.9039 C.ar 1 <1> -0.0318 14 C14 4.5175 1.1262 0.8639 C.ar 1 <1> -0.0490 15 C15 5.8471 0.8115 0.5587 C.ar 1 <1> -0.0282 16 C16 6.2093 -0.5146 0.2936 C.ar 1 <1> 0.0652 17 C17 5.2420 -1.5259 0.3336 C.ar 1 <1> -0.0250 18 O18 7.5104 -0.8227 -0.0051 O.3 1 <1> -0.3750 19 C19 2.1299 0.5042 1.2377 C.3 1 <1> 0.0183 20 C20 -0.3227 0.8520 2.5825 C.3 1 <1> -0.0318 21 C21 -0.5320 2.1362 1.7815 C.3 1 <1> -0.0153 22 C22 -0.7744 3.2993 2.7392 C.3 1 <1> -0.0605 23 N23 -3.8876 -2.2057 -1.7803 N.am 1 <1> -0.2078 24 C24 -5.1957 -2.8747 -1.8284 C.3 1 <1> 0.0441 25 C25 -5.7515 -2.8037 -3.2478 C.3 1 <1> -0.0432 26 C26 -2.9608 -2.8747 -2.7047 C.3 1 <1> 0.0441 27 C27 -2.7662 -4.3243 -2.2694 C.3 1 <1> -0.0432 28 H28 -1.5714 -3.3900 1.4600 H 1 <1> 0.0626 29 H29 1.5387 -1.0318 2.6138 H 1 <1> 0.0858 30 H30 1.2217 -1.4995 -0.3676 H 1 <1> 0.0360 31 H31 -0.9622 -1.9359 -1.0054 H 1 <1> 0.2034 32 H32 -2.0935 -1.0012 2.0836 H 1 <1> 0.0838 33 H33 -0.7688 -1.6976 3.0861 H 1 <1> 0.0838 34 H34 -0.4414 0.0235 0.7381 H 1 <1> 0.2037 35 H35 0.5506 -3.7679 0.1308 H 1 <1> 0.0295 36 H36 0.8203 -3.5106 1.8931 H 1 <1> 0.0295 37 H37 3.0703 -2.9100 1.5941 H 1 <1> 0.0323 38 H38 3.0901 -2.9769 -0.2060 H 1 <1> 0.0323 39 H39 4.2370 2.1529 1.0693 H 1 <1> 0.0659 40 H40 6.5961 1.5945 0.5277 H 1 <1> 0.0678 41 H41 5.5225 -2.5527 0.1283 H 1 <1> 0.0681 42 H42 8.0283 -0.0264 0.0109 H 1 <1> 0.1944 43 H43 2.1434 1.2026 2.0874 H 1 <1> 0.0374 44 H44 1.6792 0.9902 0.3599 H 1 <1> 0.0374 45 H45 -1.1967 0.6901 3.2304 H 1 <1> 0.0814 46 H46 0.5842 0.9588 3.1958 H 1 <1> 0.0814 47 H47 0.3637 2.3509 1.1802 H 1 <1> 0.0314 48 H48 -1.4075 2.0276 1.1246 H 1 <1> 0.0314 49 H49 -0.9240 4.2192 2.1548 H 1 <1> 0.0232 50 H50 -1.6743 3.1076 3.3419 H 1 <1> 0.0232 51 H51 0.0969 3.4310 3.3975 H 1 <1> 0.0232 52 H52 -5.0853 -3.9309 -1.5418 H 1 <1> 0.0536 53 H53 -5.8969 -2.3723 -1.1460 H 1 <1> 0.0536 54 H54 -6.7296 -3.3062 -3.2749 H 1 <1> 0.0250 55 H55 -5.8800 -1.7534 -3.5482 H 1 <1> 0.0250 56 H56 -5.0683 -3.3120 -3.9440 H 1 <1> 0.0250 57 H57 -3.3756 -2.8615 -3.7234 H 1 <1> 0.0536 58 H58 -1.9863 -2.3647 -2.6900 H 1 <1> 0.0536 59 H59 -2.0719 -4.8172 -2.9658 H 1 <1> 0.0250 60 H60 -2.3405 -4.3576 -1.2557 H 1 <1> 0.0250 61 H61 -3.7298 -4.8544 -2.2891 H 1 <1> 0.0250 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 1 5 5 28 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 29 1 10 8 9 1 11 9 30 1 12 9 10 1 13 10 5 1 14 9 11 1 15 11 12 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 12 ar 22 16 18 1 23 13 19 1 24 19 8 1 25 7 20 1 26 20 21 1 27 21 22 1 28 1 23 1 29 23 24 1 30 24 25 1 31 23 26 1 32 26 27 1 33 4 31 1 34 6 32 1 35 6 33 1 36 7 34 1 37 10 35 1 38 10 36 1 39 11 37 1 40 11 38 1 41 14 39 1 42 15 40 1 43 17 41 1 44 18 42 1 45 19 43 1 46 19 44 1 47 20 45 1 48 20 46 1 49 21 47 1 50 21 48 1 51 22 49 1 52 22 50 1 53 22 51 1 54 24 52 1 55 24 53 1 56 25 54 1 57 25 55 1 58 25 56 1 59 26 57 1 60 26 58 1 61 27 59 1 62 27 60 1 63 27 61 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 23 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:19 2004 @MOLECULE 22 23 1 42 43 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.3548 0.3048 0.0985 N.am 1 <1> -0.1949 2 N2 -1.6352 0.8805 0.4614 N.2 1 <1> -0.2129 3 C3 -2.7893 0.3585 0.0900 C.2 1 <1> 0.0362 4 C4 -4.0581 1.0017 0.4985 C.ar 1 <1> 0.0291 5 C5 -5.2824 0.4265 0.1377 C.ar 1 <1> 0.0761 6 C6 -6.4826 1.0349 0.5242 C.ar 1 <1> -0.0264 7 C7 -6.4585 2.2186 1.2714 C.ar 1 <1> -0.0513 8 C8 -5.2341 2.7938 1.6322 C.ar 1 <1> -0.0526 9 C9 -4.0340 2.1854 1.2457 C.ar 1 <1> -0.0414 10 O10 -5.3060 -0.7318 -0.5935 O.3 1 <1> -0.3736 11 C11 0.7718 0.8589 0.5375 C.2 1 <1> 0.2605 12 O12 0.7266 1.8217 1.3016 O.2 1 <1> -0.3212 13 C13 2.0798 0.3168 0.1066 C.ar 1 <1> 0.0494 14 C14 3.2635 0.8293 0.6510 C.ar 1 <1> -0.0455 15 C15 4.5008 0.3166 0.2434 C.ar 1 <1> -0.0559 16 C16 4.5545 -0.7086 -0.7085 C.ar 1 <1> -0.0407 17 C17 3.3708 -1.2210 -1.2529 C.ar 1 <1> -0.0559 18 C18 2.1335 -0.7083 -0.8453 C.ar 1 <1> -0.0455 19 C19 5.8891 -1.2615 -1.1481 C.3 1 <1> -0.0123 20 C20 6.1832 -2.5488 -0.3832 C.3 1 <1> -0.0560 21 C21 5.8492 -1.5569 -2.6448 C.3 1 <1> -0.0560 22 C22 6.9835 -0.2377 -0.8607 C.3 1 <1> -0.0560 23 H23 -0.3188 -0.5088 -0.4818 H 1 <1> 0.2284 24 H24 -2.8079 -0.5455 -0.5170 H 1 <1> 0.0892 25 H25 -7.4306 0.5895 0.2449 H 1 <1> 0.0685 26 H26 -7.3878 2.6897 1.5706 H 1 <1> 0.0663 27 H27 -5.2154 3.7103 2.2108 H 1 <1> 0.0663 28 H28 -3.0860 2.6308 1.5250 H 1 <1> 0.0671 29 H29 -4.4132 -1.0056 -0.7681 H 1 <1> 0.1946 30 H30 3.2219 1.6231 1.3881 H 1 <1> 0.0634 31 H31 5.4173 0.7134 0.6648 H 1 <1> 0.0627 32 H32 3.4123 -2.0147 -1.9900 H 1 <1> 0.0627 33 H33 1.2170 -1.1051 -1.2668 H 1 <1> 0.0634 34 H34 7.1564 -2.9447 -0.7091 H 1 <1> 0.0238 35 H35 6.2239 -2.3426 0.6965 H 1 <1> 0.0238 36 H36 5.4040 -3.2963 -0.5932 H 1 <1> 0.0238 37 H37 5.6368 -0.6244 -3.1883 H 1 <1> 0.0238 38 H38 6.8216 -1.9507 -2.9755 H 1 <1> 0.0238 39 H39 5.0555 -2.2868 -2.8621 H 1 <1> 0.0238 40 H40 7.0055 -0.0306 0.2194 H 1 <1> 0.0238 41 H41 7.9610 -0.6371 -1.1687 H 1 <1> 0.0238 42 H42 6.7735 0.6974 -1.4005 H 1 <1> 0.0238 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 4 ar 10 5 10 1 11 1 11 1 12 11 12 2 13 11 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 13 ar 20 16 19 1 21 19 20 1 22 19 21 1 23 19 22 1 24 1 23 1 25 3 24 1 26 6 25 1 27 7 26 1 28 8 27 1 29 9 28 1 30 10 29 1 31 14 30 1 32 15 31 1 33 17 32 1 34 18 33 1 35 20 34 1 36 20 35 1 37 20 36 1 38 21 37 1 39 21 38 1 40 21 39 1 41 22 40 1 42 22 41 1 43 22 42 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 29 32 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:19 2004 @MOLECULE 29 32 1 63 66 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -3.8145 -1.1436 0.8785 S.o2 1 <1> 0.0881 2 O2 -3.4647 -1.8416 2.0765 O.2 1 <1> -0.2039 3 O3 -3.7290 -2.0361 -0.2355 O.2 1 <1> -0.2039 4 N4 -2.7121 0.1944 0.6400 N.am 1 <1> -0.2123 5 C5 -1.3902 -0.3221 0.2569 C.3 1 <1> 0.0953 6 C6 -0.8396 -1.2333 1.3696 C.3 1 <1> -0.0068 7 N7 0.5163 -1.6979 1.0431 N.4 1 <1> 0.2373 8 C8 1.4630 -0.5854 0.8788 C.3 1 <1> -0.0141 9 C9 2.9303 -1.0176 0.7001 C.3 1 <1> -0.0011 10 C10 3.8833 0.1908 0.7564 C.3 1 <1> 0.0076 11 C11 5.4067 0.3709 0.6370 C.3 1 <1> 0.0299 12 N12 5.6071 1.4161 -0.3771 N.pl3 1 <1> -0.3175 13 C13 4.3503 1.8570 -0.8547 C.ar 1 <1> 0.0387 14 C14 3.2998 1.1759 -0.2281 C.ar 1 <1> -0.0234 15 C15 1.9737 1.4714 -0.5661 C.ar 1 <1> -0.0430 16 C16 1.6981 2.4479 -1.5307 C.ar 1 <1> -0.0675 17 C17 2.7485 3.1289 -2.1573 C.ar 1 <1> -0.0692 18 C18 4.0746 2.8335 -1.8194 C.ar 1 <1> -0.0462 19 C19 1.0083 0.3529 -0.2545 C.3 1 <1> 0.0266 20 C20 -0.4331 0.8485 -0.0350 C.3 1 <1> -0.0121 21 C21 6.9114 1.9245 -0.8256 C.3 1 <1> 0.0206 22 C22 7.3735 1.1333 -2.0459 C.3 1 <1> -0.0459 23 C23 0.9968 -2.5928 2.1057 C.3 1 <1> -0.0427 24 N24 -5.4497 -0.5350 1.0142 N.am 1 <1> -0.2078 25 C25 -6.3950 -1.6605 0.9893 C.3 1 <1> 0.0441 26 C26 -7.8226 -1.1245 0.9312 C.3 1 <1> -0.0432 27 C27 -5.7319 0.3669 -0.1117 C.3 1 <1> 0.0441 28 C28 -5.8615 -0.4474 -1.3957 C.3 1 <1> -0.0432 29 H29 -1.5554 -0.9012 -0.6493 H 1 <1> 0.0626 30 H30 -2.9453 1.1609 0.7477 H 1 <1> 0.2034 31 H31 -0.7990 -0.6734 2.3156 H 1 <1> 0.0838 32 H32 -1.4926 -2.1114 1.4812 H 1 <1> 0.0838 33 H33 0.4800 -2.2219 0.1828 H 1 <1> 0.2034 34 H34 1.4203 0.0068 1.8048 H 1 <1> 0.0857 35 H35 3.2055 -1.7145 1.5054 H 1 <1> 0.0326 36 H36 3.0492 -1.5081 -0.2772 H 1 <1> 0.0326 37 H37 3.6879 0.5866 1.7639 H 1 <1> 0.0363 38 H38 5.8368 0.6949 1.5962 H 1 <1> 0.0513 39 H39 5.8846 -0.5637 0.3084 H 1 <1> 0.0513 40 H40 0.6713 2.6767 -1.7924 H 1 <1> 0.0567 41 H41 2.5351 3.8850 -2.9042 H 1 <1> 0.0565 42 H42 4.8879 3.3608 -2.3047 H 1 <1> 0.0586 43 H43 0.9659 -0.2665 -1.1625 H 1 <1> 0.0397 44 H44 -0.4552 1.5374 0.8223 H 1 <1> 0.0297 45 H45 -0.7828 1.3655 -0.9407 H 1 <1> 0.0297 46 H46 6.8232 2.9856 -1.1018 H 1 <1> 0.0505 47 H47 7.6539 1.8064 -0.0227 H 1 <1> 0.0505 48 H48 8.3494 1.5198 -2.3748 H 1 <1> 0.0248 49 H49 7.4788 0.0698 -1.7856 H 1 <1> 0.0248 50 H50 6.6481 1.2490 -2.8647 H 1 <1> 0.0248 51 H51 0.2848 -3.4229 2.2240 H 1 <1> 0.0778 52 H52 1.9815 -3.0015 1.8351 H 1 <1> 0.0778 53 H53 1.0671 -2.0430 3.0558 H 1 <1> 0.0778 54 H54 -6.2117 -2.2820 0.1005 H 1 <1> 0.0536 55 H55 -6.2787 -2.2655 1.9005 H 1 <1> 0.0536 56 H56 -8.5230 -1.9725 0.9129 H 1 <1> 0.0250 57 H57 -8.0286 -0.5090 1.8192 H 1 <1> 0.0250 58 H58 -7.9615 -0.5255 0.0192 H 1 <1> 0.0250 59 H59 -6.6759 0.9025 0.0670 H 1 <1> 0.0536 60 H60 -4.9085 1.0868 -0.2283 H 1 <1> 0.0536 61 H61 -6.0725 0.2346 -2.2326 H 1 <1> 0.0250 62 H62 -4.9215 -0.9818 -1.5975 H 1 <1> 0.0250 63 H63 -6.6889 -1.1662 -1.3022 H 1 <1> 0.0250 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 1 5 5 29 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 ar 15 14 10 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 13 ar 21 15 19 1 22 19 8 1 23 19 20 1 24 20 5 1 25 12 21 1 26 21 22 1 27 7 23 1 28 1 24 1 29 24 25 1 30 25 26 1 31 24 27 1 32 27 28 1 33 4 30 1 34 6 31 1 35 6 32 1 36 7 33 1 37 8 34 1 38 9 35 1 39 9 36 1 40 10 37 1 41 11 38 1 42 11 39 1 43 16 40 1 44 17 41 1 45 18 42 1 46 19 43 1 47 20 44 1 48 20 45 1 49 21 46 1 50 21 47 1 51 22 48 1 52 22 49 1 53 22 50 1 54 23 51 1 55 23 52 1 56 23 53 1 57 25 54 1 58 25 55 1 59 26 56 1 60 26 57 1 61 26 58 1 62 27 59 1 63 27 60 1 64 28 61 1 65 28 62 1 66 28 63 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 27 29 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:19 2004 @MOLECULE 27 29 1 61 63 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -2.9072 1.3259 -0.8649 S.o2 1 <1> 0.0881 2 O2 -3.1463 0.6532 0.3742 O.2 1 <1> -0.2039 3 O3 -2.7725 0.3619 -1.9124 O.2 1 <1> -0.2039 4 N4 -4.2509 2.3894 -1.2200 N.am 1 <1> -0.2078 5 C5 -5.4448 1.5865 -1.5213 C.3 1 <1> 0.0441 6 C6 -6.5719 2.5051 -1.9846 C.3 1 <1> -0.0432 7 C7 -3.9186 3.2279 -2.3807 C.3 1 <1> 0.0441 8 C8 -3.9211 2.3719 -3.6441 C.3 1 <1> -0.0432 9 N9 -1.4358 2.2655 -0.7441 N.am 1 <1> -0.2123 10 C10 -0.2788 1.3600 -0.6948 C.3 1 <1> 0.0951 11 C11 -0.3929 0.4279 0.5258 C.3 1 <1> -0.0066 12 N12 0.7931 -0.4330 0.6400 N.4 1 <1> 0.2395 13 C13 2.0326 0.3421 0.7947 C.3 1 <1> -0.0130 14 C14 3.2316 -0.6094 0.9634 C.3 1 <1> 0.0184 15 C15 4.5685 0.0825 0.8446 C.ar 1 <1> -0.0298 16 C16 4.6946 1.3656 0.2989 C.ar 1 <1> -0.0104 17 C17 5.9555 1.9674 0.2092 C.ar 1 <1> 0.0684 18 C18 7.0903 1.2860 0.6652 C.ar 1 <1> -0.0282 19 C19 6.9642 0.0029 1.2109 C.ar 1 <1> -0.0524 20 C20 5.7033 -0.5988 1.3006 C.ar 1 <1> -0.0510 21 O21 6.0788 3.2230 -0.3248 O.3 1 <1> -0.3747 22 C22 3.5013 2.1408 -0.2063 C.3 1 <1> -0.0150 23 C23 2.2478 1.2707 -0.4148 C.3 1 <1> 0.0092 24 C24 1.0263 2.1767 -0.6573 C.3 1 <1> -0.0152 25 C25 0.6357 -1.3338 1.7910 C.3 1 <1> -0.0318 26 C26 0.8240 -2.7801 1.3354 C.3 1 <1> -0.0153 27 C27 0.6105 -3.7184 2.5198 C.3 1 <1> -0.0605 28 H28 -5.2187 0.8682 -2.3230 H 1 <1> 0.0536 29 H29 -5.7712 1.0501 -0.6182 H 1 <1> 0.0536 30 H30 -7.4608 1.8968 -2.2078 H 1 <1> 0.0250 31 H31 -6.8203 3.2242 -1.1901 H 1 <1> 0.0250 32 H32 -6.2677 3.0423 -2.8950 H 1 <1> 0.0250 33 H33 -4.6669 4.0266 -2.4904 H 1 <1> 0.0536 34 H34 -2.9184 3.6665 -2.2499 H 1 <1> 0.0536 35 H35 -3.6717 3.0066 -4.5072 H 1 <1> 0.0250 36 H36 -3.1695 1.5734 -3.5577 H 1 <1> 0.0250 37 H37 -4.9181 1.9335 -3.7982 H 1 <1> 0.0250 38 H38 -1.3892 3.2639 -0.7134 H 1 <1> 0.2034 39 H39 -0.2629 0.7473 -1.6082 H 1 <1> 0.0626 40 H40 -0.4763 1.0314 1.4416 H 1 <1> 0.0838 41 H41 -1.2805 -0.2125 0.4165 H 1 <1> 0.0838 42 H42 0.8652 -0.9961 -0.1929 H 1 <1> 0.2037 43 H43 1.9487 0.9741 1.6911 H 1 <1> 0.0858 44 H44 3.1790 -1.0740 1.9590 H 1 <1> 0.0374 45 H45 3.1821 -1.3847 0.1847 H 1 <1> 0.0374 46 H46 8.0666 1.7519 0.5957 H 1 <1> 0.0678 47 H47 7.8429 -0.5247 1.5640 H 1 <1> 0.0656 48 H48 5.6057 -1.5923 1.7232 H 1 <1> 0.0658 49 H49 5.2192 3.5359 -0.5810 H 1 <1> 0.1944 50 H50 3.2510 2.9235 0.5249 H 1 <1> 0.0324 51 H51 3.7588 2.5988 -1.1727 H 1 <1> 0.0324 52 H52 2.3871 0.6510 -1.3129 H 1 <1> 0.0360 53 H53 0.9517 2.9136 0.1559 H 1 <1> 0.0295 54 H54 1.1409 2.6929 -1.6218 H 1 <1> 0.0295 55 H55 1.3924 -1.0996 2.5542 H 1 <1> 0.0814 56 H56 -0.3727 -1.2230 2.2163 H 1 <1> 0.0814 57 H57 0.0908 -3.0229 0.5522 H 1 <1> 0.0314 58 H58 1.8447 -2.9199 0.9500 H 1 <1> 0.0314 59 H59 0.7478 -4.7567 2.1834 H 1 <1> 0.0232 60 H60 1.3434 -3.4980 3.3098 H 1 <1> 0.0232 61 H61 -0.4104 -3.6010 2.9120 H 1 <1> 0.0232 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 1 5 5 6 1 6 4 7 1 7 7 8 1 8 1 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 ar 16 16 17 ar 17 17 18 ar 18 18 19 ar 19 19 20 ar 20 20 15 ar 21 17 21 1 22 16 22 1 23 22 23 1 24 23 13 1 25 23 24 1 26 24 10 1 27 12 25 1 28 25 26 1 29 26 27 1 30 5 28 1 31 5 29 1 32 6 30 1 33 6 31 1 34 6 32 1 35 7 33 1 36 7 34 1 37 8 35 1 38 8 36 1 39 8 37 1 40 9 38 1 41 10 39 1 42 11 40 1 43 11 41 1 44 12 42 1 45 13 43 1 46 14 44 1 47 14 45 1 48 18 46 1 49 19 47 1 50 20 48 1 51 21 49 1 52 22 50 1 53 22 51 1 54 23 52 1 55 24 53 1 56 24 54 1 57 25 55 1 58 25 56 1 59 26 57 1 60 26 58 1 61 27 59 1 62 27 60 1 63 27 61 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 27 29 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:19 2004 @MOLECULE 27 29 1 61 63 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -2.9072 1.3259 -0.8649 S.o2 1 <1> 0.0881 2 O2 -3.1463 0.6532 0.3742 O.2 1 <1> -0.2039 3 O3 -2.7725 0.3619 -1.9124 O.2 1 <1> -0.2039 4 N4 -4.2509 2.3894 -1.2200 N.am 1 <1> -0.2078 5 C5 -5.4448 1.5865 -1.5213 C.3 1 <1> 0.0441 6 C6 -6.5719 2.5051 -1.9846 C.3 1 <1> -0.0432 7 C7 -3.9186 3.2279 -2.3807 C.3 1 <1> 0.0441 8 C8 -3.9211 2.3719 -3.6441 C.3 1 <1> -0.0432 9 N9 -1.4358 2.2655 -0.7441 N.am 1 <1> -0.2123 10 C10 -0.2788 1.3600 -0.6948 C.3 1 <1> 0.0951 11 C11 -0.3929 0.4279 0.5258 C.3 1 <1> -0.0066 12 N12 0.7931 -0.4330 0.6400 N.4 1 <1> 0.2395 13 C13 2.0326 0.3421 0.7947 C.3 1 <1> -0.0130 14 C14 3.2316 -0.6094 0.9634 C.3 1 <1> 0.0184 15 C15 4.5685 0.0825 0.8446 C.ar 1 <1> -0.0298 16 C16 4.6946 1.3656 0.2989 C.ar 1 <1> -0.0104 17 C17 5.9555 1.9674 0.2092 C.ar 1 <1> 0.0684 18 C18 7.0903 1.2860 0.6652 C.ar 1 <1> -0.0282 19 C19 6.9642 0.0029 1.2109 C.ar 1 <1> -0.0524 20 C20 5.7033 -0.5988 1.3006 C.ar 1 <1> -0.0510 21 O21 6.0788 3.2230 -0.3248 O.3 1 <1> -0.3747 22 C22 3.5013 2.1408 -0.2063 C.3 1 <1> -0.0150 23 C23 2.2478 1.2707 -0.4148 C.3 1 <1> 0.0092 24 C24 1.0263 2.1767 -0.6573 C.3 1 <1> -0.0152 25 C25 0.6357 -1.3338 1.7910 C.3 1 <1> -0.0318 26 C26 0.8240 -2.7801 1.3354 C.3 1 <1> -0.0153 27 C27 0.6105 -3.7184 2.5198 C.3 1 <1> -0.0605 28 H28 -5.2187 0.8682 -2.3230 H 1 <1> 0.0536 29 H29 -5.7712 1.0501 -0.6182 H 1 <1> 0.0536 30 H30 -7.4608 1.8968 -2.2078 H 1 <1> 0.0250 31 H31 -6.8203 3.2242 -1.1901 H 1 <1> 0.0250 32 H32 -6.2677 3.0423 -2.8950 H 1 <1> 0.0250 33 H33 -4.6669 4.0266 -2.4904 H 1 <1> 0.0536 34 H34 -2.9184 3.6665 -2.2499 H 1 <1> 0.0536 35 H35 -3.6717 3.0066 -4.5072 H 1 <1> 0.0250 36 H36 -3.1695 1.5734 -3.5577 H 1 <1> 0.0250 37 H37 -4.9181 1.9335 -3.7982 H 1 <1> 0.0250 38 H38 -1.3892 3.2639 -0.7134 H 1 <1> 0.2034 39 H39 -0.2629 0.7473 -1.6082 H 1 <1> 0.0626 40 H40 -0.4763 1.0314 1.4416 H 1 <1> 0.0838 41 H41 -1.2805 -0.2125 0.4165 H 1 <1> 0.0838 42 H42 0.8652 -0.9961 -0.1929 H 1 <1> 0.2037 43 H43 1.9487 0.9741 1.6911 H 1 <1> 0.0858 44 H44 3.1790 -1.0740 1.9590 H 1 <1> 0.0374 45 H45 3.1821 -1.3847 0.1847 H 1 <1> 0.0374 46 H46 8.0666 1.7519 0.5957 H 1 <1> 0.0678 47 H47 7.8429 -0.5247 1.5640 H 1 <1> 0.0656 48 H48 5.6057 -1.5923 1.7232 H 1 <1> 0.0658 49 H49 5.2192 3.5359 -0.5810 H 1 <1> 0.1944 50 H50 3.2510 2.9235 0.5249 H 1 <1> 0.0324 51 H51 3.7588 2.5988 -1.1727 H 1 <1> 0.0324 52 H52 2.3871 0.6510 -1.3129 H 1 <1> 0.0360 53 H53 0.9517 2.9136 0.1559 H 1 <1> 0.0295 54 H54 1.1409 2.6929 -1.6218 H 1 <1> 0.0295 55 H55 1.3924 -1.0996 2.5542 H 1 <1> 0.0814 56 H56 -0.3727 -1.2230 2.2163 H 1 <1> 0.0814 57 H57 0.0908 -3.0229 0.5522 H 1 <1> 0.0314 58 H58 1.8447 -2.9199 0.9500 H 1 <1> 0.0314 59 H59 0.7478 -4.7567 2.1834 H 1 <1> 0.0232 60 H60 1.3434 -3.4980 3.3098 H 1 <1> 0.0232 61 H61 -0.4104 -3.6010 2.9120 H 1 <1> 0.0232 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 1 5 5 6 1 6 4 7 1 7 7 8 1 8 1 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 ar 16 16 17 ar 17 17 18 ar 18 18 19 ar 19 19 20 ar 20 20 15 ar 21 17 21 1 22 16 22 1 23 22 23 1 24 23 13 1 25 23 24 1 26 24 10 1 27 12 25 1 28 25 26 1 29 26 27 1 30 5 28 1 31 5 29 1 32 6 30 1 33 6 31 1 34 6 32 1 35 7 33 1 36 7 34 1 37 8 35 1 38 8 36 1 39 8 37 1 40 9 38 1 41 10 39 1 42 11 40 1 43 11 41 1 44 12 42 1 45 13 43 1 46 14 44 1 47 14 45 1 48 18 46 1 49 19 47 1 50 20 48 1 51 21 49 1 52 22 50 1 53 22 51 1 54 23 52 1 55 24 53 1 56 24 54 1 57 25 55 1 58 25 56 1 59 26 57 1 60 26 58 1 61 27 59 1 62 27 60 1 63 27 61 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 17 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:19 2004 @MOLECULE 17 19 1 29 31 1 0 0 SMALL GASTEIGER @ATOM 1 S1 2.9585 -0.9809 0.9386 S.3 1 <1> -0.1063 2 C2 1.4416 -0.3202 0.3098 C.2 1 <1> 0.0518 3 C3 1.8022 0.6146 -0.5799 C.2 1 <1> 0.0057 4 C4 3.2578 0.8083 -0.7643 C.2 1 <1> -0.0414 5 C5 4.0527 0.0269 -0.0206 C.2 1 <1> -0.0266 6 C6 0.9598 1.4961 -1.4189 C.2 1 <1> -0.0137 7 C7 -0.5201 1.5060 -1.4283 C.ar 1 <1> -0.0097 8 C8 -1.4157 0.7265 -0.6864 C.ar 1 <1> -0.0117 9 C9 -2.7954 0.8986 -0.8502 C.ar 1 <1> -0.0534 10 C10 -3.2795 1.8502 -1.7559 C.ar 1 <1> -0.0610 11 C11 -2.3839 2.6296 -2.4977 C.ar 1 <1> -0.0611 12 C12 -1.0042 2.4575 -2.3339 C.ar 1 <1> -0.0533 13 C13 -1.1062 -0.3218 0.3114 C.2 1 <1> -0.0153 14 C14 0.0908 -0.7582 0.7267 C.2 1 <1> 0.0924 15 O15 0.0597 -1.7503 1.6710 O.3 1 <1> -0.3539 16 C16 -1.2179 -2.2197 2.1098 C.3 1 <1> 0.0342 17 C17 1.5872 2.3538 -2.2352 C.2 1 <1> -0.0899 18 H18 3.6587 1.5417 -1.4624 H 1 <1> 0.0656 19 H19 5.1416 0.0145 -0.0088 H 1 <1> 0.0733 20 H20 -3.4889 0.2951 -0.2758 H 1 <1> 0.0624 21 H21 -4.3478 1.9835 -1.8827 H 1 <1> 0.0618 22 H22 -2.7587 3.3664 -3.1989 H 1 <1> 0.0618 23 H23 -0.3108 3.0610 -2.9083 H 1 <1> 0.0624 24 H24 -1.9681 -0.8039 0.7703 H 1 <1> 0.0692 25 H25 -1.0705 -3.0088 2.8619 H 1 <1> 0.0495 26 H26 -1.7853 -1.3939 2.5636 H 1 <1> 0.0495 27 H27 -1.7771 -2.6359 1.2589 H 1 <1> 0.0495 28 H28 2.6755 2.3825 -2.2625 H 1 <1> 0.0541 29 H29 1.0088 3.0222 -2.8713 H 1 <1> 0.0541 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 3 6 1 7 6 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 7 ar 14 8 13 1 15 13 14 2 16 14 2 1 17 14 15 1 18 15 16 1 19 6 17 2 20 4 18 1 21 5 19 1 22 9 20 1 23 10 21 1 24 11 22 1 25 12 23 1 26 13 24 1 27 16 25 1 28 16 26 1 29 16 27 1 30 17 28 1 31 17 29 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 74 79 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:20 2004 @MOLECULE 74 79 1 148 153 1 0 0 SMALL GASTEIGER @ATOM 1 N1 8.1232 6.0389 -4.5360 N.4 1 <1> 0.2518 2 C2 9.0000 5.0535 -3.8323 C.3 1 <1> 0.0436 3 C3 10.2964 4.7799 -4.5566 C.ar 1 <1> 0.0255 4 C4 10.4553 5.1065 -5.9087 C.ar 1 <1> -0.0175 5 C5 11.6686 4.8415 -6.5549 C.ar 1 <1> -0.0153 6 C6 12.7230 4.2498 -5.8491 C.ar 1 <1> 0.1021 7 C7 12.5641 3.9233 -4.4970 C.ar 1 <1> 0.1023 8 C8 11.3508 4.1883 -3.8508 C.ar 1 <1> -0.0098 9 O9 13.5960 3.3444 -3.8063 O.3 1 <1> -0.3577 10 C10 13.3758 2.9975 -2.4366 C.3 1 <1> 0.0324 11 O11 13.9103 3.9905 -6.4815 O.3 1 <1> -0.3577 12 C12 14.0375 4.3723 -7.8537 C.3 1 <1> 0.0324 13 C13 9.3363 5.7453 -6.6961 C.3 1 <1> 0.0178 14 C14 7.9758 5.6736 -5.9781 C.3 1 <1> -0.0243 15 C15 9.2893 5.5359 -2.4309 C.ar 1 <1> 0.0304 16 C16 10.3647 6.4011 -2.1965 C.ar 1 <1> -0.0034 17 C17 10.6328 6.8484 -0.8972 C.ar 1 <1> 0.1115 18 C18 9.8256 6.4305 0.1676 C.ar 1 <1> 0.1359 19 C19 8.7502 5.5653 -0.0669 C.ar 1 <1> 0.1115 20 C20 8.4820 5.1180 -1.3662 C.ar 1 <1> -0.0034 21 O21 7.9603 5.1564 0.9750 O.3 1 <1> -0.3547 22 C22 6.8947 4.2456 0.6924 C.3 1 <1> 0.0332 23 O23 10.0880 6.8682 1.4390 O.3 1 <1> -0.3531 24 C24 11.1910 7.7584 1.6282 C.3 1 <1> 0.0333 25 O25 11.6852 7.6950 -0.6678 O.3 1 <1> -0.3547 26 C26 12.4609 8.1216 -1.7908 C.3 1 <1> 0.0332 27 C27 6.7801 6.0868 -3.8811 C.3 1 <1> -0.0273 28 C28 6.0729 4.7457 -4.0708 C.3 1 <1> 0.0102 29 C29 4.6448 4.8428 -3.5360 C.3 1 <1> 0.0614 30 O30 3.9977 3.5748 -3.6717 O.3 1 <1> -0.3028 31 C31 2.7078 3.4770 -3.2857 C.2 1 <1> 0.2545 32 O32 2.1192 4.4614 -2.8698 O.2 1 <1> -0.2965 33 C33 1.9934 2.1493 -3.3688 C.3 1 <1> 0.0465 34 C34 0.5425 2.3227 -2.9221 C.3 1 <1> -0.0386 35 C35 -0.1674 0.9702 -2.9607 C.3 1 <1> -0.0484 36 C36 -1.6310 1.1516 -2.5607 C.3 1 <1> -0.0324 37 C37 -2.3208 -0.1916 -2.5529 C.2 1 <1> -0.0681 38 C38 -3.6279 -0.2718 -2.2688 C.2 1 <1> 0.0265 39 C39 -4.3040 -1.5883 -2.2611 C.2 1 <1> 0.2762 40 O40 -3.6640 -2.6041 -2.4780 O.2 1 <1> -0.2976 41 O41 -5.6290 -1.6652 -2.0142 O.3 1 <1> -0.3043 42 C42 -6.2306 -2.9619 -1.9759 C.3 1 <1> 0.0601 43 C43 -7.7323 -2.8197 -1.7315 C.3 1 <1> 0.0100 44 C44 -8.3673 -4.2066 -1.6418 C.3 1 <1> -0.0273 45 N45 -9.8533 -4.0694 -1.5517 N.4 1 <1> 0.2518 46 C46 -10.2280 -3.4052 -0.2658 C.3 1 <1> 0.0436 47 C47 -11.6884 -3.0290 -0.1886 C.ar 1 <1> 0.0255 48 C48 -12.4802 -2.9527 -1.3406 C.ar 1 <1> -0.0175 49 C49 -13.8316 -2.6014 -1.2392 C.ar 1 <1> -0.0153 50 C50 -14.3912 -2.3263 0.0143 C.ar 1 <1> 0.1021 51 C51 -13.5994 -2.4026 1.1663 C.ar 1 <1> 0.1023 52 C52 -12.2480 -2.7540 1.0649 C.ar 1 <1> -0.0098 53 O53 -14.1470 -2.1335 2.3929 O.3 1 <1> -0.3577 54 C54 -13.2994 -2.2242 3.5411 C.3 1 <1> 0.0324 55 O55 -15.7136 -1.9825 0.1135 O.3 1 <1> -0.3577 56 C56 -16.4825 -1.9176 -1.0904 C.3 1 <1> 0.0324 57 C57 -11.9050 -3.2437 -2.7061 C.3 1 <1> 0.0178 58 C58 -10.3655 -3.2843 -2.7163 C.3 1 <1> -0.0243 59 C59 -9.8685 -4.3005 0.8958 C.ar 1 <1> 0.0304 60 C60 -10.7727 -5.2752 1.3343 C.ar 1 <1> -0.0034 61 C61 -10.4394 -6.1052 2.4113 C.ar 1 <1> 0.1115 62 C62 -9.2019 -5.9605 3.0498 C.ar 1 <1> 0.1359 63 C63 -8.2977 -4.9858 2.6113 C.ar 1 <1> 0.1115 64 C64 -8.6310 -4.1558 1.5342 C.ar 1 <1> -0.0034 65 O65 -7.0867 -4.8442 3.2360 O.3 1 <1> -0.3547 66 C66 -6.1960 -3.8351 2.7531 C.3 1 <1> 0.0332 67 O67 -8.8758 -6.7728 4.1037 O.3 1 <1> -0.3531 68 C68 -9.8311 -7.7537 4.5161 C.3 1 <1> 0.0333 69 O69 -11.3243 -7.0591 2.8405 O.3 1 <1> -0.3547 70 C70 -12.5758 -7.1696 2.1576 C.3 1 <1> 0.0332 71 C71 -10.4052 -5.4583 -1.5892 C.3 1 <1> -0.0402 72 C72 8.6982 7.4134 -4.4132 C.3 1 <1> -0.0402 73 H73 8.4591 4.1218 -3.6805 H 1 <1> 0.0986 74 H74 -9.6115 -2.5217 -0.1142 H 1 <1> 0.0986 75 H75 11.7917 5.0945 -7.6018 H 1 <1> 0.0719 76 H76 11.2278 3.9354 -2.8039 H 1 <1> 0.0721 77 H77 14.2930 2.5470 -2.0293 H 1 <1> 0.0492 78 H78 13.1313 3.8991 -1.8559 H 1 <1> 0.0492 79 H79 12.5551 2.2690 -2.3614 H 1 <1> 0.0492 80 H80 15.0411 4.0973 -8.2104 H 1 <1> 0.0492 81 H81 13.2853 3.8470 -8.4605 H 1 <1> 0.0492 82 H82 13.9073 5.4599 -7.9541 H 1 <1> 0.0492 83 H83 9.5770 6.8057 -6.8622 H 1 <1> 0.0376 84 H84 9.2383 5.2273 -7.6615 H 1 <1> 0.0376 85 H85 7.2737 6.3777 -6.4485 H 1 <1> 0.0819 86 H86 7.5793 4.6496 -6.0420 H 1 <1> 0.0819 87 H87 10.9897 6.7247 -3.0209 H 1 <1> 0.0757 88 H88 7.6493 4.4481 -1.5478 H 1 <1> 0.0757 89 H89 6.3607 4.0181 1.6268 H 1 <1> 0.0493 90 H90 6.1913 4.7007 -0.0204 H 1 <1> 0.0493 91 H91 7.2999 3.3120 0.2751 H 1 <1> 0.0493 92 H92 11.2664 8.0135 2.6956 H 1 <1> 0.0493 93 H93 12.1246 7.2719 1.3095 H 1 <1> 0.0493 94 H94 11.0323 8.6806 1.0500 H 1 <1> 0.0493 95 H95 13.2600 8.7914 -1.4404 H 1 <1> 0.0493 96 H96 12.9150 7.2505 -2.2857 H 1 <1> 0.0493 97 H97 11.8230 8.6667 -2.5020 H 1 <1> 0.0493 98 H98 6.8968 6.2786 -2.8043 H 1 <1> 0.0816 99 H99 6.1698 6.8790 -4.3392 H 1 <1> 0.0816 100 H100 6.0360 4.4915 -5.1403 H 1 <1> 0.0338 101 H101 6.6078 3.9603 -3.5169 H 1 <1> 0.0338 102 H102 4.6631 5.1211 -2.4720 H 1 <1> 0.0548 103 H103 4.0816 5.5931 -4.1103 H 1 <1> 0.0548 104 H104 2.0052 1.7837 -4.4061 H 1 <1> 0.0432 105 H105 2.4844 1.4195 -2.7083 H 1 <1> 0.0432 106 H106 0.5128 2.7111 -1.8934 H 1 <1> 0.0276 107 H107 0.0238 3.0165 -3.6001 H 1 <1> 0.0276 108 H108 -0.1253 0.5557 -3.9787 H 1 <1> 0.0269 109 H109 0.3117 0.2772 -2.2535 H 1 <1> 0.0269 110 H110 -1.6909 1.5884 -1.5530 H 1 <1> 0.0310 111 H111 -2.1370 1.8074 -3.2844 H 1 <1> 0.0310 112 H112 -1.7561 -1.0951 -2.7781 H 1 <1> 0.0598 113 H113 -4.1926 0.6317 -2.0436 H 1 <1> 0.0809 114 H114 -6.0732 -3.4746 -2.9362 H 1 <1> 0.0546 115 H115 -5.7913 -3.5529 -1.1588 H 1 <1> 0.0546 116 H116 -7.9074 -2.2861 -0.7857 H 1 <1> 0.0337 117 H117 -8.1952 -2.2694 -2.5638 H 1 <1> 0.0337 118 H118 -8.1175 -4.7901 -2.5402 H 1 <1> 0.0816 119 H119 -8.0027 -4.7264 -0.7436 H 1 <1> 0.0816 120 H120 -14.4447 -2.5424 -2.1312 H 1 <1> 0.0719 121 H121 -11.6349 -2.8132 1.9569 H 1 <1> 0.0721 122 H122 -13.8858 -1.9804 4.4393 H 1 <1> 0.0492 123 H123 -12.9058 -3.2469 3.6370 H 1 <1> 0.0492 124 H124 -12.4682 -1.5094 3.4512 H 1 <1> 0.0492 125 H125 -17.5148 -1.6308 -0.8410 H 1 <1> 0.0492 126 H126 -16.0552 -1.1640 -1.7682 H 1 <1> 0.0492 127 H127 -16.4930 -2.9014 -1.5823 H 1 <1> 0.0492 128 H128 -12.2726 -4.2228 -3.0469 H 1 <1> 0.0376 129 H129 -12.2285 -2.4578 -3.4044 H 1 <1> 0.0376 130 H130 -10.0160 -3.7626 -3.6431 H 1 <1> 0.0819 131 H131 -9.9698 -2.2601 -2.6505 H 1 <1> 0.0819 132 H132 -11.7309 -5.3872 0.8399 H 1 <1> 0.0757 133 H133 -7.9309 -3.4011 1.1946 H 1 <1> 0.0757 134 H134 -5.2762 -3.8510 3.3561 H 1 <1> 0.0493 135 H135 -5.9388 -4.0335 1.7022 H 1 <1> 0.0493 136 H136 -6.6665 -2.8450 2.8435 H 1 <1> 0.0493 137 H137 -9.4204 -8.3184 5.3661 H 1 <1> 0.0493 138 H138 -10.7630 -7.2609 4.8303 H 1 <1> 0.0493 139 H139 -10.0352 -8.4495 3.6890 H 1 <1> 0.0493 140 H140 -13.1660 -7.9747 2.6197 H 1 <1> 0.0493 141 H141 -13.1328 -6.2247 2.2399 H 1 <1> 0.0493 142 H142 -12.4050 -7.4132 1.0986 H 1 <1> 0.0493 143 H143 -10.0185 -6.0207 -0.7265 H 1 <1> 0.0779 144 H144 -11.5033 -5.4272 -1.5334 H 1 <1> 0.0779 145 H145 -10.0908 -5.9620 -2.5151 H 1 <1> 0.0779 146 H146 9.6926 7.4289 -4.8833 H 1 <1> 0.0779 147 H147 8.0487 8.1388 -4.9250 H 1 <1> 0.0779 148 H148 8.7995 7.6842 -3.3519 H 1 <1> 0.0779 @BOND 1 1 2 1 2 2 73 1 3 2 3 1 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 3 ar 10 7 9 1 11 9 10 1 12 6 11 1 13 11 12 1 14 4 13 1 15 13 14 1 16 14 1 1 17 2 15 1 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 15 ar 24 19 21 1 25 21 22 1 26 18 23 1 27 23 24 1 28 17 25 1 29 25 26 1 30 1 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 31 1 35 31 32 2 36 31 33 1 37 33 34 1 38 34 35 1 39 35 36 1 40 36 37 1 41 37 38 2 42 38 39 1 43 39 40 2 44 39 41 1 45 41 42 1 46 42 43 1 47 43 44 1 48 44 45 1 49 45 46 1 50 46 74 1 51 46 47 1 52 47 48 ar 53 48 49 ar 54 49 50 ar 55 50 51 ar 56 51 52 ar 57 52 47 ar 58 51 53 1 59 53 54 1 60 50 55 1 61 55 56 1 62 48 57 1 63 57 58 1 64 58 45 1 65 46 59 1 66 59 60 ar 67 60 61 ar 68 61 62 ar 69 62 63 ar 70 63 64 ar 71 64 59 ar 72 63 65 1 73 65 66 1 74 62 67 1 75 67 68 1 76 61 69 1 77 69 70 1 78 45 71 1 79 1 72 1 80 5 75 1 81 8 76 1 82 10 77 1 83 10 78 1 84 10 79 1 85 12 80 1 86 12 81 1 87 12 82 1 88 13 83 1 89 13 84 1 90 14 85 1 91 14 86 1 92 16 87 1 93 20 88 1 94 22 89 1 95 22 90 1 96 22 91 1 97 24 92 1 98 24 93 1 99 24 94 1 100 26 95 1 101 26 96 1 102 26 97 1 103 27 98 1 104 27 99 1 105 28 100 1 106 28 101 1 107 29 102 1 108 29 103 1 109 33 104 1 110 33 105 1 111 34 106 1 112 34 107 1 113 35 108 1 114 35 109 1 115 36 110 1 116 36 111 1 117 37 112 1 118 38 113 1 119 42 114 1 120 42 115 1 121 43 116 1 122 43 117 1 123 44 118 1 124 44 119 1 125 49 120 1 126 52 121 1 127 54 122 1 128 54 123 1 129 54 124 1 130 56 125 1 131 56 126 1 132 56 127 1 133 57 128 1 134 57 129 1 135 58 130 1 136 58 131 1 137 60 132 1 138 64 133 1 139 66 134 1 140 66 135 1 141 66 136 1 142 68 137 1 143 68 138 1 144 68 139 1 145 70 140 1 146 70 141 1 147 70 142 1 148 71 143 1 149 71 144 1 150 71 145 1 151 72 146 1 152 72 147 1 153 72 148 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 18 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:20 2004 @MOLECULE 18 19 1 33 34 1 0 0 SMALL GASTEIGER @ATOM 1 O1 -1.9543 -1.2630 1.8306 O.3 1 <1> -0.3611 2 C2 -3.3289 -1.2487 1.4366 C.3 1 <1> 0.0423 3 C3 -4.1116 -2.2524 2.2820 C.3 1 <1> -0.0349 4 C4 -5.5694 -2.2696 1.8313 C.3 1 <1> -0.0635 5 C5 -1.0886 -0.4274 1.1754 C.ar 1 <1> 0.0663 6 C6 0.2681 -0.4147 1.5204 C.ar 1 <1> -0.0229 7 C7 1.1527 0.4392 0.8509 C.ar 1 <1> -0.0097 8 C8 0.6806 1.2803 -0.1638 C.ar 1 <1> -0.0119 9 C9 -0.6761 1.2676 -0.5089 C.ar 1 <1> -0.0474 10 C10 -1.5608 0.4137 0.1607 C.ar 1 <1> -0.0303 11 C11 1.5652 2.1342 -0.8334 C.ar 1 <1> -0.0493 12 C12 2.9220 2.1469 -0.4883 C.ar 1 <1> -0.0535 13 C13 3.3941 1.3058 0.5264 C.ar 1 <1> -0.0385 14 C14 2.5095 0.4519 1.1959 C.ar 1 <1> -0.0461 15 C15 4.8574 1.3195 0.8986 C.3 1 <1> 0.0099 16 C16 5.6076 0.3406 0.0273 C.2 1 <1> 0.0480 17 O17 5.0168 -0.2803 -0.8410 O.co2 1 <1> -0.5461 18 O18 6.9026 0.1566 0.2051 O.co2 1 <1> -0.5461 19 H19 -3.7514 -0.2453 1.5933 H 1 <1> 0.0526 20 H20 -3.4162 -1.5311 0.3771 H 1 <1> 0.0526 21 H21 -3.6874 -3.2591 2.1537 H 1 <1> 0.0282 22 H22 -4.0700 -1.9602 3.3416 H 1 <1> 0.0282 23 H23 -6.1253 -2.9941 2.4445 H 1 <1> 0.0230 24 H24 -6.0146 -1.2725 1.9634 H 1 <1> 0.0230 25 H25 -5.6320 -2.5714 0.7754 H 1 <1> 0.0230 26 H26 0.6337 -1.0661 2.3060 H 1 <1> 0.0670 27 H27 -1.0416 1.9189 -1.2946 H 1 <1> 0.0648 28 H28 -2.6113 0.4038 -0.1065 H 1 <1> 0.0663 29 H29 1.1996 2.7855 -1.6190 H 1 <1> 0.0647 30 H30 3.6070 2.8080 -1.0068 H 1 <1> 0.0643 31 H31 2.8751 -0.1995 1.9815 H 1 <1> 0.0650 32 H32 5.2726 2.3260 0.7423 H 1 <1> 0.0360 33 H33 4.9773 1.0236 1.9512 H 1 <1> 0.0360 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 1 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 5 ar 11 8 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 7 ar 16 13 15 1 17 15 16 1 18 16 17 1 19 16 18 1 20 2 19 1 21 2 20 1 22 3 21 1 23 3 22 1 24 4 23 1 25 4 24 1 26 4 25 1 27 6 26 1 28 9 27 1 29 10 28 1 30 11 29 1 31 12 30 1 32 14 31 1 33 15 32 1 34 15 33 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 12 13 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:20 2004 @MOLECULE 12 13 1 30 31 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.3562 -1.1560 -0.2109 N.4 1 <1> 0.2332 2 C2 -1.3263 -1.8741 0.5535 C.3 1 <1> -0.0294 3 C3 -0.4919 -0.9175 1.4254 C.3 1 <1> 0.0191 4 C4 0.1219 0.2105 0.5753 C.3 1 <1> 0.1053 5 O5 1.1653 -0.3206 -0.2457 O.3 1 <1> -0.3425 6 C6 2.3601 -0.1451 0.5201 C.3 1 <1> 0.1573 7 O7 2.2063 1.1306 1.1478 O.3 1 <1> -0.3487 8 C8 0.8190 1.2487 1.4740 C.3 1 <1> 0.0801 9 C9 3.6056 -0.1929 -0.3604 C.3 1 <1> -0.0135 10 C10 -0.9402 0.8868 -0.3113 C.3 1 <1> 0.0191 11 C11 -1.7551 -0.1533 -1.1023 C.3 1 <1> -0.0294 12 C12 -3.1219 -2.1246 -1.0087 C.3 1 <1> -0.0431 13 H13 -2.9864 -0.6970 0.4280 H 1 <1> 0.2030 14 H14 -1.8106 -2.6092 1.2131 H 1 <1> 0.0815 15 H15 -0.6476 -2.3863 -0.1444 H 1 <1> 0.0815 16 H16 -1.1370 -0.4647 2.1927 H 1 <1> 0.0346 17 H17 0.3248 -1.4772 1.9047 H 1 <1> 0.0346 18 H18 2.4507 -0.9375 1.2776 H 1 <1> 0.0907 19 H19 0.6410 1.0122 2.5334 H 1 <1> 0.0590 20 H20 0.4446 2.2577 1.2469 H 1 <1> 0.0590 21 H21 3.6813 -1.1894 -0.8200 H 1 <1> 0.0278 22 H22 3.5321 0.5636 -1.1556 H 1 <1> 0.0278 23 H23 4.5030 -0.0105 0.2490 H 1 <1> 0.0278 24 H24 -1.6319 1.4613 0.3223 H 1 <1> 0.0346 25 H25 -0.4436 1.5572 -1.0281 H 1 <1> 0.0346 26 H26 -2.5637 0.3556 -1.6474 H 1 <1> 0.0815 27 H27 -1.0932 -0.6718 -1.8114 H 1 <1> 0.0815 28 H28 -3.5680 -2.8707 -0.3346 H 1 <1> 0.0777 29 H29 -3.9258 -1.6089 -1.5544 H 1 <1> 0.0777 30 H30 -2.4553 -2.6363 -1.7184 H 1 <1> 0.0777 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 4 1 9 6 9 1 10 4 10 1 11 10 11 1 12 11 1 1 13 1 12 1 14 1 13 1 15 2 14 1 16 2 15 1 17 3 16 1 18 3 17 1 19 6 18 1 20 8 19 1 21 8 20 1 22 9 21 1 23 9 22 1 24 9 23 1 25 10 24 1 26 10 25 1 27 11 26 1 28 11 27 1 29 12 28 1 30 12 29 1 31 12 30 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 17 17 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:20 2004 @MOLECULE 17 17 1 30 30 1 0 0 SMALL GASTEIGER @ATOM 1 P1 -4.5057 0.1687 -0.5329 P.3 1 <1> -0.0565 2 O2 -4.7206 0.4188 -1.9551 O.co2 1 <1> -0.6500 3 O3 -5.7579 -0.5663 0.0643 O.co2 1 <1> -0.6500 4 O4 -4.2955 1.5343 0.2127 O.co2 1 <1> -0.6500 5 C5 -3.0460 -0.8625 -0.3189 C.2 1 <1> -0.0560 6 C6 -1.8471 -0.4182 -0.7200 C.2 1 <1> -0.0388 7 C7 -0.6226 -1.2833 -0.5405 C.3 1 <1> -0.0123 8 N8 0.5800 -0.5048 -0.8702 N.4 1 <1> 0.2459 9 C9 1.7009 -1.4215 -1.1238 C.3 1 <1> 0.0167 10 C10 3.0120 -0.6581 -1.3880 C.3 1 <1> 0.0554 11 N11 3.3097 0.2670 -0.2850 N.4 1 <1> 0.2398 12 C12 2.1923 1.1870 -0.0281 C.3 1 <1> 0.0082 13 C13 0.8827 0.4196 0.2320 C.3 1 <1> 0.0097 14 C14 4.1506 -1.6341 -1.5641 C.2 1 <1> 0.0961 15 O15 4.4337 -2.4097 -0.6660 O.co2 1 <1> -0.5405 16 O16 4.8397 -1.6481 -2.6899 O.co2 1 <1> -0.5405 17 H17 2.9401 -0.1089 -2.3245 H 1 <1> 0.0951 18 H18 -3.1372 -1.8475 0.1365 H 1 <1> 0.0623 19 H19 -1.7559 0.5668 -1.1754 H 1 <1> 0.0625 20 H20 -0.5535 -1.6197 0.5045 H 1 <1> 0.0861 21 H21 -0.6787 -2.1530 -1.2116 H 1 <1> 0.0861 22 H22 0.4087 0.0440 -1.6981 H 1 <1> 0.2041 23 H23 1.8477 -2.0672 -0.2455 H 1 <1> 0.0873 24 H24 1.4745 -2.0361 -2.0075 H 1 <1> 0.0873 25 H25 3.4834 -0.2623 0.5550 H 1 <1> 0.2023 26 H26 4.1226 0.8144 -0.5206 H 1 <1> 0.2023 27 H27 2.4191 1.7975 0.8583 H 1 <1> 0.0867 28 H28 2.0462 1.8367 -0.9036 H 1 <1> 0.0867 29 H29 0.9795 -0.1642 1.1592 H 1 <1> 0.0868 30 H30 0.0523 1.1350 0.3242 H 1 <1> 0.0868 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 5 6 2 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 17 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 8 1 15 10 14 1 16 14 15 1 17 14 16 1 18 5 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 11 25 1 26 11 26 1 27 12 27 1 28 12 28 1 29 13 29 1 30 13 30 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 20 22 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:20 2004 @MOLECULE 20 22 1 33 35 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -3.0994 1.7483 0.5168 N.pl3 1 <1> -0.3079 2 C2 -1.8395 1.1395 0.7269 C.ar 1 <1> 0.0512 3 C3 -1.6212 0.2628 -0.3425 C.ar 1 <1> -0.0046 4 C4 -2.8179 0.3783 -1.2056 C.2 1 <1> -0.0286 5 C5 -3.6405 1.2692 -0.6353 C.2 1 <1> 0.0056 6 C6 -3.0664 -0.3706 -2.4931 C.3 1 <1> 0.0067 7 C7 -3.8046 -1.6536 -2.1946 C.2 1 <1> 0.0471 8 O8 -4.1332 -1.9160 -1.0494 O.co2 1 <1> -0.5461 9 O9 -4.0943 -2.4912 -3.1728 O.co2 1 <1> -0.5461 10 C10 -0.4406 -0.4872 -0.4030 C.ar 1 <1> -0.0572 11 C11 0.5217 -0.3605 0.6059 C.ar 1 <1> -0.0522 12 C12 0.3034 0.5162 1.6753 C.ar 1 <1> -0.0640 13 C13 -0.8772 1.2662 1.7359 C.ar 1 <1> -0.0416 14 C14 1.7950 -1.1695 0.5406 C.3 1 <1> -0.0051 15 C15 2.7319 -0.5613 -0.5021 C.3 1 <1> 0.0672 16 N16 3.9196 -1.3977 -0.7275 N.am 1 <1> -0.2647 17 C17 5.0112 -0.6921 -0.4456 C.2 1 <1> 0.3344 18 O18 4.7377 0.5662 -0.0401 O.3 1 <1> -0.3013 19 C19 3.3238 0.7801 -0.0311 C.3 1 <1> 0.0754 20 O20 6.1433 -1.1363 -0.5434 O.2 1 <1> -0.2946 21 H21 -3.5372 2.4438 1.1377 H 1 <1> 0.1869 22 H22 -4.6072 1.5679 -1.0381 H 1 <1> 0.0718 23 H23 -3.6790 0.2435 -3.1696 H 1 <1> 0.0349 24 H24 -2.1076 -0.6151 -2.9735 H 1 <1> 0.0349 25 H25 -0.2716 -1.1660 -1.2311 H 1 <1> 0.0584 26 H26 1.0485 0.6143 2.4565 H 1 <1> 0.0578 27 H27 -1.0462 1.9450 2.5640 H 1 <1> 0.0599 28 H28 2.2958 -1.1566 1.5199 H 1 <1> 0.0330 29 H29 1.5644 -2.2053 0.2510 H 1 <1> 0.0330 30 H30 2.1773 -0.4116 -1.4401 H 1 <1> 0.0580 31 H31 3.9085 -2.3466 -1.0428 H 1 <1> 0.1857 32 H32 2.9662 1.0173 0.9817 H 1 <1> 0.0560 33 H33 3.0411 1.5841 -0.7265 H 1 <1> 0.0560 @BOND 1 1 2 1 2 2 3 ar 3 3 4 1 4 4 5 2 5 5 1 1 6 4 6 1 7 6 7 1 8 7 8 1 9 7 9 1 10 3 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 2 ar 15 11 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 15 1 22 17 20 2 23 1 21 1 24 5 22 1 25 6 23 1 26 6 24 1 27 10 25 1 28 12 26 1 29 13 27 1 30 14 28 1 31 14 29 1 32 15 30 1 33 16 31 1 34 19 32 1 35 19 33 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 28 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:20 2004 @MOLECULE 26 28 1 53 55 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -0.9222 1.5433 0.3648 S.o2 1 <1> -0.0217 2 C2 -1.0558 0.0203 1.3336 C.3 1 <1> 0.1196 3 C3 -0.4011 -1.2025 0.6646 C.3 1 <1> 0.0123 4 N4 1.0656 -1.1583 0.5757 N.4 1 <1> 0.2420 5 C5 1.5465 -0.4810 -0.6372 C.3 1 <1> 0.0345 6 C6 1.6948 1.0189 -0.5445 C.ar 1 <1> 0.0415 7 C7 0.7823 2.0053 -0.1517 C.ar 1 <1> 0.1113 8 C8 1.1648 3.3520 -0.1504 C.ar 1 <1> -0.0243 9 C9 2.4598 3.7123 -0.5418 C.ar 1 <1> -0.0513 10 C10 3.3723 2.7259 -0.9346 C.ar 1 <1> -0.0530 11 C11 2.9898 1.3792 -0.9360 C.ar 1 <1> -0.0425 12 C12 2.8684 -1.0838 -1.0485 C.ar 1 <1> 0.0054 13 C13 3.9569 -1.0505 -0.1686 C.ar 1 <1> -0.0529 14 C14 5.1826 -1.6094 -0.5500 C.ar 1 <1> -0.0613 15 C15 5.3197 -2.2015 -1.8111 C.ar 1 <1> -0.0617 16 C16 4.2312 -2.2348 -2.6909 C.ar 1 <1> -0.0613 17 C17 3.0056 -1.6759 -2.3096 C.ar 1 <1> -0.0529 18 C18 -0.9863 -1.3859 -0.7349 C.3 1 <1> -0.0049 19 C19 -2.4799 -1.6896 -0.6266 C.3 1 <1> -0.0479 20 C20 -3.0505 -1.9435 -2.0212 C.3 1 <1> -0.0557 21 C21 -4.5516 -2.1979 -1.9180 C.3 1 <1> -0.0653 22 C22 -0.8238 -2.4701 1.4058 C.3 1 <1> -0.0077 23 C23 -0.5507 -3.6878 0.5276 C.3 1 <1> -0.0598 24 O24 -1.5000 2.6234 1.1027 O.2 1 <1> -0.2089 25 O25 -1.7537 1.4392 -0.7939 O.2 1 <1> -0.2089 26 H26 0.8845 -0.7227 -1.4661 H 1 <1> 0.0964 27 H27 -0.5637 0.1752 2.3051 H 1 <1> 0.0609 28 H28 -2.1207 -0.2098 1.4851 H 1 <1> 0.0609 29 H29 1.4272 -0.6609 1.3744 H 1 <1> 0.2030 30 H30 1.4217 -2.1012 0.5679 H 1 <1> 0.2030 31 H31 0.4583 4.1158 0.1537 H 1 <1> 0.0686 32 H32 2.7560 4.7551 -0.5407 H 1 <1> 0.0663 33 H33 4.3750 3.0049 -1.2377 H 1 <1> 0.0662 34 H34 3.6963 0.6154 -1.2402 H 1 <1> 0.0668 35 H35 3.8507 -0.5920 0.8079 H 1 <1> 0.0622 36 H36 6.0254 -1.5836 0.1312 H 1 <1> 0.0618 37 H37 6.2687 -2.6342 -2.1064 H 1 <1> 0.0618 38 H38 4.3374 -2.6934 -3.6674 H 1 <1> 0.0618 39 H39 2.1628 -1.7016 -2.9909 H 1 <1> 0.0622 40 H40 -0.8520 -0.4637 -1.3192 H 1 <1> 0.0323 41 H41 -0.4879 -2.2261 -1.2405 H 1 <1> 0.0323 42 H42 -2.6343 -2.5873 -0.0100 H 1 <1> 0.0267 43 H43 -3.0033 -0.8322 -0.1785 H 1 <1> 0.0267 44 H44 -2.8816 -1.0636 -2.6592 H 1 <1> 0.0263 45 H45 -2.5694 -2.8271 -2.4659 H 1 <1> 0.0263 46 H46 -4.9541 -2.3796 -2.9254 H 1 <1> 0.0230 47 H47 -4.7400 -3.0826 -1.2921 H 1 <1> 0.0230 48 H48 -5.0521 -1.3191 -1.4855 H 1 <1> 0.0230 49 H49 -0.2477 -2.5669 2.3378 H 1 <1> 0.0321 50 H50 -1.8994 -2.4286 1.6324 H 1 <1> 0.0321 51 H51 -0.8576 -4.5953 1.0682 H 1 <1> 0.0232 52 H52 -1.1283 -3.6144 -0.4056 H 1 <1> 0.0232 53 H53 0.5235 -3.7527 0.2998 H 1 <1> 0.0232 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 26 1 6 5 6 1 7 6 7 ar 8 7 1 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 6 ar 14 5 12 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 12 ar 21 3 18 1 22 18 19 1 23 19 20 1 24 20 21 1 25 3 22 1 26 22 23 1 27 1 24 2 28 1 25 2 29 2 27 1 30 2 28 1 31 4 29 1 32 4 30 1 33 8 31 1 34 9 32 1 35 10 33 1 36 11 34 1 37 13 35 1 38 14 36 1 39 15 37 1 40 16 38 1 41 17 39 1 42 18 40 1 43 18 41 1 44 19 42 1 45 19 43 1 46 20 44 1 47 20 45 1 48 21 46 1 49 21 47 1 50 21 48 1 51 22 49 1 52 22 50 1 53 23 51 1 54 23 52 1 55 23 53 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 20 18 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:20 2004 @MOLECULE 20 18 1 35 34 1 0 0 SMALL GASTEIGER @ATOM 1 S1 0.8339 1.3429 1.1778 S.3 1 <1> -0.0359 2 P2 1.8634 0.2941 -0.3777 P.3 1 <1> 0.3914 3 O3 1.5357 0.8931 -1.6681 O.2 1 <1> -0.2458 4 O4 3.4119 0.3872 -0.1356 O.3 1 <1> -0.3005 5 C5 3.8665 1.7423 -0.0909 C.3 1 <1> 0.0549 6 C6 5.3807 1.7648 0.0969 C.3 1 <1> -0.0410 7 O7 1.4228 -1.2128 -0.3732 O.3 1 <1> -0.3005 8 C8 2.1141 -1.9760 -1.3655 C.3 1 <1> 0.0549 9 C9 1.6106 -3.4164 -1.3414 C.3 1 <1> -0.0410 10 C10 -0.9339 1.1072 0.8148 C.3 1 <1> 0.0448 11 C11 -1.7708 1.8625 1.8462 C.3 1 <1> -0.0227 12 N12 -3.1727 1.9020 1.4056 N.4 1 <1> 0.2315 13 C13 -3.8968 2.9301 2.1670 C.3 1 <1> -0.0433 14 C14 -3.7961 0.5910 1.6368 C.3 1 <1> -0.0433 15 H15 3.6171 2.2507 -1.0339 H 1 <1> 0.0562 16 H16 3.3952 2.2662 0.7537 H 1 <1> 0.0562 17 H17 5.7219 2.8100 0.1302 H 1 <1> 0.0252 18 H18 5.6488 1.2702 1.0421 H 1 <1> 0.0252 19 H19 5.8708 1.2547 -0.7455 H 1 <1> 0.0252 20 H20 1.9260 -1.5498 -2.3619 H 1 <1> 0.0562 21 H21 3.1935 -1.9726 -1.1537 H 1 <1> 0.0562 22 H22 2.1470 -3.9961 -2.1070 H 1 <1> 0.0252 23 H23 1.8009 -3.8638 -0.3547 H 1 <1> 0.0252 24 H24 0.5335 -3.4410 -1.5629 H 1 <1> 0.0252 25 H25 -1.1645 1.4992 -0.1867 H 1 <1> 0.0434 26 H26 -1.1859 0.0377 0.8662 H 1 <1> 0.0434 27 H27 -1.7173 1.3496 2.8178 H 1 <1> 0.0822 28 H28 -1.3996 2.8932 1.9452 H 1 <1> 0.0822 29 H29 -3.2160 2.1116 0.4206 H 1 <1> 0.2028 30 H30 -4.9441 2.9531 1.8314 H 1 <1> 0.0777 31 H31 -3.8698 2.6906 3.2402 H 1 <1> 0.0777 32 H32 -3.4427 3.9164 1.9913 H 1 <1> 0.0777 33 H33 -3.2486 -0.1719 1.0639 H 1 <1> 0.0777 34 H34 -3.7503 0.3372 2.7061 H 1 <1> 0.0777 35 H35 -4.8431 0.6089 1.3001 H 1 <1> 0.0777 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 4 5 1 5 5 6 1 6 2 7 1 7 7 8 1 8 8 9 1 9 1 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 12 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 18 6 19 1 19 8 20 1 20 8 21 1 21 9 22 1 22 9 23 1 23 9 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 12 29 1 29 13 30 1 30 13 31 1 31 13 32 1 32 14 33 1 33 14 34 1 34 14 35 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 17 18 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:20 2004 @MOLECULE 17 18 1 30 31 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.3990 1.9167 -0.8838 N.pl3 1 <1> -0.2393 2 C2 -0.4515 2.5031 0.3422 C.2 1 <1> 0.0869 3 N3 0.7647 2.6259 0.8401 N.2 1 <1> -0.2633 4 C4 1.6903 2.1065 -0.0728 C.ar 1 <1> 0.1383 5 N5 3.0247 1.9833 -0.0700 N.ar 1 <1> -0.2303 6 C6 3.6713 1.4316 -1.1059 C.ar 1 <1> 0.1943 7 N7 3.0035 0.9851 -2.1784 N.ar 1 <1> -0.2499 8 C8 1.6684 1.0802 -2.2406 C.ar 1 <1> 0.0458 9 C9 0.9596 1.6510 -1.1767 C.ar 1 <1> 0.1194 10 N10 5.0683 1.3197 -1.0669 N.pl3 1 <1> -0.3047 11 C11 -1.5477 1.6132 -1.7494 C.3 1 <1> 0.1399 12 O12 -2.0575 0.3165 -1.4277 O.3 1 <1> -0.3476 13 C13 -2.9623 -0.1658 -2.4245 C.3 1 <1> 0.1072 14 C14 -3.3788 -1.5963 -2.0851 C.3 1 <1> 0.0726 15 O15 -2.2153 -2.4228 -1.9951 O.3 1 <1> -0.3924 16 C16 -4.2001 0.7291 -2.4647 C.3 1 <1> 0.0726 17 O17 -3.9136 1.9051 -3.2262 O.3 1 <1> -0.3924 18 H18 -1.3647 2.8247 0.8408 H 1 <1> 0.1018 19 H19 1.1381 0.7159 -3.1130 H 1 <1> 0.0892 20 H20 5.5895 1.6603 -0.2464 H 1 <1> 0.1821 21 H21 5.5734 0.8969 -1.8587 H 1 <1> 0.1821 22 H22 -2.3418 2.3575 -1.5901 H 1 <1> 0.0856 23 H23 -1.2328 1.6205 -2.8033 H 1 <1> 0.0856 24 H24 -2.4775 -0.1422 -3.4116 H 1 <1> 0.0643 25 H25 -3.9028 -1.6128 -1.1181 H 1 <1> 0.0584 26 H26 -4.0355 -1.9908 -2.8744 H 1 <1> 0.0584 27 H27 -2.4817 -3.3099 -1.7840 H 1 <1> 0.2095 28 H28 -5.0338 0.1915 -2.9400 H 1 <1> 0.0584 29 H29 -4.4792 1.0258 -1.4430 H 1 <1> 0.0584 30 H30 -4.6871 2.4563 -3.2468 H 1 <1> 0.2095 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 1 1 10 9 4 ar 11 6 10 1 12 1 11 1 13 11 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 13 16 1 18 16 17 1 19 2 18 1 20 8 19 1 21 10 20 1 22 10 21 1 23 11 22 1 24 11 23 1 25 13 24 1 26 14 25 1 27 14 26 1 28 15 27 1 29 16 28 1 30 16 29 1 31 17 30 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 24 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:20 2004 @MOLECULE 22 24 1 40 42 1 0 0 SMALL GASTEIGER @ATOM 1 N1 6.4388 -2.1432 -0.6744 N.pl3 1 <1> -0.2755 2 C2 5.3607 -1.8966 -1.3877 C.cat 1 <1> 0.2162 3 N3 5.3180 -2.2505 -2.7002 N.pl3 1 <1> -0.2755 4 C4 4.1947 -1.2341 -0.7617 C.ar 1 <1> 0.0721 5 C5 2.8965 -1.6112 -1.1256 C.ar 1 <1> 0.0032 6 C6 1.7935 -0.9846 -0.5334 C.ar 1 <1> 0.0856 7 N7 0.3965 -1.1445 -0.6910 N.pl3 1 <1> -0.2852 8 C8 -0.2485 -0.2760 0.1331 C.2 1 <1> 0.0850 9 C9 0.6337 0.4530 0.8303 C.2 1 <1> 0.0674 10 C10 1.9888 0.0193 0.4228 C.ar 1 <1> 0.0412 11 C11 3.2870 0.3964 0.7867 C.ar 1 <1> -0.0294 12 C12 4.3899 -0.2303 0.1945 C.ar 1 <1> -0.0246 13 N13 0.3380 1.4151 1.7449 N.pl3 1 <1> -0.3502 14 C14 -1.7191 -0.1530 0.2445 C.ar 1 <1> 0.0275 15 C15 -2.3865 -0.7054 1.3443 C.ar 1 <1> -0.0222 16 C16 -3.7777 -0.5891 1.4496 C.ar 1 <1> -0.0158 17 C17 -4.5015 0.0795 0.4551 C.ar 1 <1> 0.0789 18 C18 -3.8342 0.6319 -0.6447 C.ar 1 <1> -0.0158 19 C19 -2.4430 0.5156 -0.7500 C.ar 1 <1> -0.0222 20 C20 -5.9722 0.2024 0.5665 C.cat 1 <1> 0.2202 21 N21 -6.5298 0.3859 1.7443 N.pl3 1 <1> -0.2746 22 N22 -6.7473 0.1258 -0.5484 N.pl3 1 <1> -0.2746 23 H23 6.4711 -1.8752 0.3196 H 1 <1> 0.2381 24 H24 7.2503 -2.6042 -1.1101 H 1 <1> 0.2381 25 H25 4.4742 -2.0575 -3.2584 H 1 <1> 0.2381 26 H26 6.1295 -2.7115 -3.1359 H 1 <1> 0.2381 27 H27 2.7453 -2.3884 -1.8660 H 1 <1> 0.0772 28 H28 -0.0595 -1.8126 -1.3286 H 1 <1> 0.1940 29 H29 3.4382 1.1737 1.5270 H 1 <1> 0.0743 30 H30 5.3951 0.0617 0.4763 H 1 <1> 0.0747 31 H31 -0.6446 1.6406 1.9557 H 1 <1> 0.1624 32 H32 1.0967 1.9182 2.2268 H 1 <1> 0.1624 33 H33 -1.8261 -1.2232 2.1143 H 1 <1> 0.0792 34 H34 -4.2944 -1.0167 2.3012 H 1 <1> 0.0796 35 H35 -4.3947 1.1496 -1.4147 H 1 <1> 0.0796 36 H36 -1.9263 0.9432 -1.6016 H 1 <1> 0.0792 37 H37 -7.5533 0.4714 1.8218 H 1 <1> 0.2383 38 H38 -5.9427 0.4440 2.5886 H 1 <1> 0.2383 39 H39 -6.3108 -0.0178 -1.4702 H 1 <1> 0.2383 40 H40 -7.7708 0.2114 -0.4709 H 1 <1> 0.2383 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 ar 5 5 6 ar 6 6 7 1 7 7 8 1 8 8 9 2 9 9 10 1 10 10 6 ar 11 10 11 ar 12 11 12 ar 13 12 4 ar 14 9 13 1 15 8 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 14 ar 22 17 20 1 23 20 21 1 24 20 22 1 25 1 23 1 26 1 24 1 27 3 25 1 28 3 26 1 29 5 27 1 30 7 28 1 31 11 29 1 32 12 30 1 33 13 31 1 34 13 32 1 35 15 33 1 36 16 34 1 37 18 35 1 38 19 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 22 40 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 20 21 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:20 2004 @MOLECULE 20 21 1 36 37 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -0.9769 2.3960 -0.8140 S.o2 1 <1> 0.0507 2 O2 -1.6359 3.4711 -1.4884 O.2 1 <1> -0.2053 3 O3 0.2925 2.1556 -1.4269 O.2 1 <1> -0.2053 4 N4 -0.7419 2.8191 0.8678 N.am 1 <1> -0.1593 5 C5 -0.0362 1.9920 1.6848 C.2 1 <1> 0.2159 6 S6 1.0326 0.6660 1.2029 S.3 1 <1> -0.0244 7 C7 1.4846 0.1839 2.8449 C.2 1 <1> 0.0980 8 N8 0.8345 1.0120 3.6411 N.2 1 <1> -0.1756 9 N9 -0.0040 2.0090 3.0043 N.2 1 <1> -0.1562 10 C10 2.4148 -0.9350 3.2485 C.3 1 <1> 0.0075 11 C11 3.3594 -1.2547 2.0907 C.3 1 <1> -0.0380 12 C12 2.7819 -2.4002 1.2644 C.3 1 <1> -0.0620 13 C13 4.7219 -1.6629 2.6437 C.3 1 <1> -0.0620 14 C14 -2.0095 0.8772 -0.9258 C.ar 1 <1> 0.1072 15 C15 -1.4092 -0.3594 -1.1916 C.ar 1 <1> -0.0349 16 C16 -2.1949 -1.5150 -1.2768 C.ar 1 <1> -0.0384 17 C17 -3.5808 -1.4341 -1.0961 C.ar 1 <1> 0.0367 18 C18 -4.1811 -0.1976 -0.8303 C.ar 1 <1> -0.0384 19 C19 -3.3954 0.9581 -0.7452 C.ar 1 <1> -0.0349 20 N20 -4.3676 -2.5914 -1.1813 N.pl3 1 <1> -0.3438 21 H21 -1.1265 3.6690 1.2280 H 1 <1> 0.2344 22 H22 3.0113 -0.6281 4.1202 H 1 <1> 0.0373 23 H23 1.8317 -1.8356 3.4913 H 1 <1> 0.0373 24 H24 3.4878 -0.3649 1.4570 H 1 <1> 0.0302 25 H25 3.4675 -2.6237 0.4338 H 1 <1> 0.0233 26 H26 2.6741 -3.2977 1.8912 H 1 <1> 0.0233 27 H27 1.8038 -2.1102 0.8532 H 1 <1> 0.0233 28 H28 5.1308 -0.8322 3.2376 H 1 <1> 0.0233 29 H29 4.6150 -2.5465 3.2900 H 1 <1> 0.0233 30 H30 5.4115 -1.8848 1.8160 H 1 <1> 0.0233 31 H31 -0.3361 -0.4221 -1.3314 H 1 <1> 0.0620 32 H32 -1.7301 -2.4724 -1.4827 H 1 <1> 0.0621 33 H33 -5.2542 -0.1350 -0.6904 H 1 <1> 0.0621 34 H34 -3.8602 1.9155 -0.5395 H 1 <1> 0.0620 35 H35 -3.9260 -3.5011 -1.3769 H 1 <1> 0.1679 36 H36 -5.3873 -2.5319 -1.0483 H 1 <1> 0.1679 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 8 9 1 9 9 5 2 10 7 10 1 11 10 11 1 12 11 12 1 13 11 13 1 14 1 14 1 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 14 ar 21 17 20 1 22 4 21 1 23 10 22 1 24 10 23 1 25 11 24 1 26 12 25 1 27 12 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 13 30 1 32 15 31 1 33 16 32 1 34 18 33 1 35 19 34 1 36 20 35 1 37 20 36 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 25 27 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:20 2004 @MOLECULE 25 27 1 52 54 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.1972 -0.7595 -1.7030 N.pl3 1 <1> -0.2854 2 C2 1.9145 0.1981 -2.3496 C.2 1 <1> 0.0798 3 N3 3.1559 0.4820 -2.0023 N.2 1 <1> -0.2741 4 C4 3.7922 -0.1899 -0.9517 C.2 1 <1> 0.0789 5 C5 5.0051 -0.1248 -0.3859 C.2 1 <1> 0.1068 6 C6 5.0927 -1.1116 0.7136 C.ar 1 <1> 0.0129 7 C7 3.8686 -1.7865 0.7928 C.ar 1 <1> -0.0040 8 C8 3.6798 -2.7830 1.7578 C.ar 1 <1> -0.0528 9 C9 4.7151 -3.1047 2.6436 C.ar 1 <1> -0.0608 10 C10 5.9392 -2.4299 2.5644 C.ar 1 <1> -0.0607 11 C11 6.1279 -1.4334 1.5994 C.ar 1 <1> -0.0506 12 C12 2.9936 -1.2277 -0.2621 C.2 1 <1> 0.0240 13 C13 1.7390 -1.4603 -0.6710 C.2 1 <1> 0.0203 14 C14 6.0693 0.7742 -0.7881 C.1 1 <1> 0.1099 15 N15 6.9207 1.4934 -1.1098 N.1 1 <1> -0.2362 16 C16 -0.1824 -1.0409 -2.1253 C.3 1 <1> 0.0386 17 C17 -1.1423 -0.1150 -1.3796 C.3 1 <1> 0.0089 18 C18 -2.5797 -0.4386 -1.7843 C.3 1 <1> -0.0299 19 N19 -3.5073 0.1366 -0.7996 N.4 1 <1> 0.2353 20 C20 -4.8843 -0.2497 -1.1396 C.3 1 <1> -0.0322 21 C21 -5.8613 0.4941 -0.2301 C.3 1 <1> -0.0153 22 C22 -7.2252 -0.1884 -0.2826 C.3 1 <1> -0.0605 23 C23 -3.3915 1.6019 -0.8150 C.3 1 <1> -0.0322 24 C24 -3.9540 2.1436 -2.1283 C.3 1 <1> -0.0153 25 C25 -3.8869 3.6681 -2.1202 C.3 1 <1> -0.0605 26 H26 1.4543 0.7430 -3.1725 H 1 <1> 0.1007 27 H27 2.7320 -3.3055 1.8191 H 1 <1> 0.0626 28 H28 4.5689 -3.8763 3.3908 H 1 <1> 0.0620 29 H29 6.7408 -2.6790 3.2503 H 1 <1> 0.0620 30 H30 7.0757 -0.9109 1.5381 H 1 <1> 0.0627 31 H31 1.1441 -2.2221 -0.1693 H 1 <1> 0.0738 32 H32 -0.2850 -0.8643 -3.2061 H 1 <1> 0.0537 33 H33 -0.4391 -2.0842 -1.8897 H 1 <1> 0.0537 34 H34 -1.0360 -0.2629 -0.2948 H 1 <1> 0.0338 35 H35 -0.9268 0.9322 -1.6382 H 1 <1> 0.0338 36 H36 -2.7956 -0.0055 -2.7721 H 1 <1> 0.0815 37 H37 -2.7226 -1.5289 -1.8135 H 1 <1> 0.0815 38 H38 -3.2764 -0.1964 0.1233 H 1 <1> 0.2033 39 H39 -5.0988 0.0158 -2.1853 H 1 <1> 0.0814 40 H40 -5.0151 -1.3320 -0.9931 H 1 <1> 0.0814 41 H41 -5.4937 0.4758 0.8065 H 1 <1> 0.0314 42 H42 -5.9703 1.5342 -0.5711 H 1 <1> 0.0314 43 H43 -7.9220 0.3528 0.3743 H 1 <1> 0.0232 44 H44 -7.6148 -0.1695 -1.3111 H 1 <1> 0.0232 45 H45 -7.1382 -1.2279 0.0664 H 1 <1> 0.0232 46 H46 -3.9640 2.0301 0.0210 H 1 <1> 0.0814 47 H47 -2.3340 1.8934 -0.7336 H 1 <1> 0.0814 48 H48 -3.3593 1.7656 -2.9729 H 1 <1> 0.0314 49 H49 -5.0035 1.8341 -2.2404 H 1 <1> 0.0314 50 H50 -4.2935 4.0495 -3.0685 H 1 <1> 0.0232 51 H51 -4.4863 4.0655 -1.2879 H 1 <1> 0.0232 52 H52 -2.8420 3.9971 -2.0204 H 1 <1> 0.0232 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 6 1 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 11 ar 11 11 6 ar 12 7 12 1 13 12 4 1 14 12 13 2 15 13 1 1 16 5 14 1 17 14 15 3 18 1 16 1 19 16 17 1 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 19 23 1 26 23 24 1 27 24 25 1 28 2 26 1 29 8 27 1 30 9 28 1 31 10 29 1 32 11 30 1 33 13 31 1 34 16 32 1 35 16 33 1 36 17 34 1 37 17 35 1 38 18 36 1 39 18 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 21 41 1 44 21 42 1 45 22 43 1 46 22 44 1 47 22 45 1 48 23 46 1 49 23 47 1 50 24 48 1 51 24 49 1 52 25 50 1 53 25 51 1 54 25 52 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 29 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:20 2004 @MOLECULE 26 29 1 56 59 1 0 0 SMALL GASTEIGER @ATOM 1 S1 7.4070 1.1664 0.4565 S.3 1 <1> -0.1390 2 C2 7.4131 2.7801 1.2982 C.3 1 <1> -0.0037 3 C3 5.9069 3.0922 1.3716 C.3 1 <1> -0.0174 4 C4 5.0955 1.8193 1.3365 C.ar 1 <1> -0.0303 5 C5 5.7559 0.6779 0.8664 C.ar 1 <1> 0.0077 6 C6 5.0784 -0.5455 0.8003 C.ar 1 <1> -0.0450 7 C7 3.7405 -0.6275 1.2043 C.ar 1 <1> -0.0507 8 C8 3.0801 0.5139 1.6744 C.ar 1 <1> -0.0092 9 C9 3.7575 1.7373 1.7405 C.ar 1 <1> -0.0475 10 C10 1.6370 0.4255 2.1102 C.3 1 <1> 0.1236 11 O11 1.3888 -0.8630 2.6785 O.3 1 <1> -0.3813 12 C12 0.7262 0.6329 0.9010 C.3 1 <1> 0.0073 13 N13 -0.5611 -0.0366 1.1366 N.4 1 <1> 0.2393 14 C14 -0.4931 -1.4183 0.6394 C.3 1 <1> -0.0313 15 C15 -1.8106 -2.1778 0.8790 C.3 1 <1> -0.0092 16 C16 -3.0021 -1.4195 0.2676 C.3 1 <1> -0.0275 17 C17 -3.0078 0.0588 0.6989 C.3 1 <1> -0.0092 18 C18 -1.6338 0.7152 0.4695 C.3 1 <1> -0.0313 19 C19 -4.3127 -2.0878 0.6806 C.3 1 <1> -0.0245 20 C20 -5.4677 -1.3959 -0.0030 C.ar 1 <1> -0.0471 21 C21 -6.0955 -0.3069 0.6135 C.ar 1 <1> -0.0586 22 C22 -7.1664 0.3345 -0.0203 C.ar 1 <1> -0.0615 23 C23 -7.6096 -0.1131 -1.2706 C.ar 1 <1> -0.0617 24 C24 -6.9818 -1.2020 -1.8871 C.ar 1 <1> -0.0615 25 C25 -5.9109 -1.8435 -1.2533 C.ar 1 <1> -0.0586 26 C26 0.4920 2.1261 0.6907 C.3 1 <1> -0.0188 27 H27 7.8486 2.7127 2.3060 H 1 <1> 0.0366 28 H28 7.9432 3.5443 0.7109 H 1 <1> 0.0366 29 H29 5.6867 3.6222 2.3100 H 1 <1> 0.0323 30 H30 5.6184 3.7153 0.5123 H 1 <1> 0.0323 31 H31 5.5898 -1.4293 0.4363 H 1 <1> 0.0651 32 H32 3.2159 -1.5747 1.1531 H 1 <1> 0.0645 33 H33 3.2461 2.6211 2.1045 H 1 <1> 0.0647 34 H34 1.4224 1.2086 2.8522 H 1 <1> 0.0704 35 H35 1.9581 -0.9848 3.4292 H 1 <1> 0.2105 36 H36 1.2025 0.2199 -0.0004 H 1 <1> 0.0878 37 H37 -0.7575 -0.0499 2.1252 H 1 <1> 0.2037 38 H38 -0.2940 -1.4050 -0.4423 H 1 <1> 0.0814 39 H39 0.3135 -1.9526 1.1626 H 1 <1> 0.0814 40 H40 -1.7513 -3.1712 0.4104 H 1 <1> 0.0320 41 H41 -1.9814 -2.2829 1.9605 H 1 <1> 0.0320 42 H42 -2.9276 -1.4681 -0.8288 H 1 <1> 0.0308 43 H43 -3.7575 0.6075 0.1101 H 1 <1> 0.0320 44 H44 -3.2500 0.1252 1.7698 H 1 <1> 0.0320 45 H45 -1.4190 0.7432 -0.6089 H 1 <1> 0.0814 46 H46 -1.6459 1.7372 0.8761 H 1 <1> 0.0814 47 H47 -4.3030 -3.1458 0.3797 H 1 <1> 0.0316 48 H48 -4.4446 -2.0089 1.7698 H 1 <1> 0.0316 49 H49 -5.7524 0.0396 1.5816 H 1 <1> 0.0620 50 H50 -7.6524 1.1777 0.4570 H 1 <1> 0.0618 51 H51 -8.4389 0.3835 -1.7613 H 1 <1> 0.0618 52 H52 -7.3249 -1.5485 -2.8553 H 1 <1> 0.0618 53 H53 -5.4249 -2.6867 -1.7306 H 1 <1> 0.0620 54 H54 1.4595 2.6191 0.5152 H 1 <1> 0.0285 55 H55 -0.1548 2.2847 -0.1848 H 1 <1> 0.0285 56 H56 0.0249 2.5623 1.5860 H 1 <1> 0.0285 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 ar 5 5 1 1 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 4 ar 11 8 10 1 12 10 11 1 13 10 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 13 1 21 16 19 1 22 19 20 1 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 20 ar 29 12 26 1 30 2 27 1 31 2 28 1 32 3 29 1 33 3 30 1 34 6 31 1 35 7 32 1 36 9 33 1 37 10 34 1 38 11 35 1 39 12 36 1 40 13 37 1 41 14 38 1 42 14 39 1 43 15 40 1 44 15 41 1 45 16 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 18 46 1 50 19 47 1 51 19 48 1 52 21 49 1 53 22 50 1 54 23 51 1 55 24 52 1 56 25 53 1 57 26 54 1 58 26 55 1 59 26 56 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 17 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:20 2004 @MOLECULE 17 19 1 34 36 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.6256 2.0752 -1.0099 N.pl3 1 <1> -0.2949 2 C2 1.6865 1.4161 -0.3448 C.ar 1 <1> 0.0509 3 C3 1.6843 0.4307 0.6496 C.ar 1 <1> -0.0220 4 C4 2.8957 -0.0633 1.1482 C.ar 1 <1> -0.0639 5 C5 4.1092 0.4281 0.6523 C.ar 1 <1> -0.0692 6 C6 4.1114 1.4135 -0.3422 C.ar 1 <1> -0.0673 7 C7 2.9000 1.9075 -0.8407 C.ar 1 <1> -0.0417 8 C8 0.4970 -0.2259 1.3123 C.3 1 <1> 0.0191 9 C9 -0.9776 0.0866 0.9969 C.3 1 <1> 0.0064 10 C10 -1.5090 1.0815 -0.0071 C.ar 1 <1> 0.0200 11 C11 -0.7719 1.9192 -0.8526 C.ar 1 <1> 0.0561 12 C12 -1.4342 2.7874 -1.7287 C.ar 1 <1> -0.0415 13 C13 -2.8336 2.8178 -1.7594 C.ar 1 <1> -0.0673 14 C14 -3.5706 1.9800 -0.9139 C.ar 1 <1> -0.0690 15 C15 -2.9083 1.1118 -0.0377 C.ar 1 <1> -0.0588 16 N16 -1.6112 -1.2003 0.6757 N.4 1 <1> 0.2302 17 C17 -2.2864 -1.7259 1.8710 C.3 1 <1> -0.0443 18 H18 0.9132 2.7714 -1.7124 H 1 <1> 0.1918 19 H19 2.8940 -0.8263 1.9182 H 1 <1> 0.0578 20 H20 5.0471 0.0456 1.0384 H 1 <1> 0.0575 21 H21 5.0510 1.7940 -0.7262 H 1 <1> 0.0576 22 H22 2.9016 2.6705 -1.6107 H 1 <1> 0.0599 23 H23 0.6040 -1.3037 1.1204 H 1 <1> 0.0366 24 H24 0.6040 -0.0241 2.3883 H 1 <1> 0.0366 25 H25 -1.3912 0.4274 1.9575 H 1 <1> 0.0901 26 H26 -0.8635 3.4361 -2.3833 H 1 <1> 0.0599 27 H27 -3.3464 3.4900 -2.4378 H 1 <1> 0.0576 28 H28 -4.6541 2.0035 -0.9376 H 1 <1> 0.0575 29 H29 -3.4790 0.4631 0.6170 H 1 <1> 0.0580 30 H30 -2.2938 -1.0723 -0.0548 H 1 <1> 0.2016 31 H31 -0.9107 -1.8617 0.3794 H 1 <1> 0.2016 32 H32 -2.7575 -2.6883 1.6221 H 1 <1> 0.0777 33 H33 -1.5543 -1.8833 2.6767 H 1 <1> 0.0777 34 H34 -3.0637 -1.0219 2.2028 H 1 <1> 0.0777 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 3 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 1 1 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 10 ar 18 9 16 1 19 16 17 1 20 1 18 1 21 4 19 1 22 5 20 1 23 6 21 1 24 7 22 1 25 8 23 1 26 8 24 1 27 9 25 1 28 12 26 1 29 13 27 1 30 14 28 1 31 15 29 1 32 16 30 1 33 16 31 1 34 17 32 1 35 17 33 1 36 17 34 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 11 11 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:20 2004 @MOLECULE 11 11 1 17 17 1 0 0 SMALL GASTEIGER @ATOM 1 N1 2.0812 -1.3177 -1.0877 N.am 1 <1> -0.2595 2 C2 0.7421 -1.0996 -0.9928 C.2 1 <1> 0.0313 3 C3 0.2609 -0.1608 -0.1665 C.2 1 <1> 0.1042 4 C4 1.2312 0.6222 0.6309 C.2 1 <1> 0.2510 5 N5 2.5237 0.3472 0.4799 N.am 1 <1> -0.2101 6 C6 2.9320 -0.5999 -0.3598 C.2 1 <1> 0.3108 7 O7 4.1571 -0.8232 -0.4686 O.2 1 <1> -0.3174 8 O8 0.8547 1.4984 1.4077 O.2 1 <1> -0.3271 9 C9 -1.1647 0.0803 -0.0572 C.1 1 <1> -0.0606 10 C10 -2.3445 0.2798 0.0333 C.1 1 <1> -0.1008 11 C11 -3.7800 0.5225 0.1433 C.3 1 <1> -0.0024 12 H12 2.4279 -2.0214 -1.7079 H 1 <1> 0.1923 13 H13 0.0548 -1.6932 -1.5937 H 1 <1> 0.0741 14 H14 3.2003 0.8615 1.0069 H 1 <1> 0.2056 15 H15 -3.9541 1.3066 0.8949 H 1 <1> 0.0361 16 H16 -4.1787 0.8596 -0.8249 H 1 <1> 0.0361 17 H17 -4.2928 -0.3976 0.4603 H 1 <1> 0.0361 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 6 7 2 8 4 8 2 9 3 9 1 10 9 10 3 11 10 11 1 12 1 12 1 13 2 13 1 14 5 14 1 15 11 15 1 16 11 16 1 17 11 17 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 51 58 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:20 2004 @MOLECULE 51 58 1 93 100 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -5.7374 -4.4349 -1.6060 N.pl3 1 <1> -0.2968 2 C2 -4.3303 -4.2906 -1.5663 C.ar 1 <1> 0.0538 3 C3 -4.0401 -3.3004 -0.6201 C.ar 1 <1> -0.0008 4 C4 -5.3509 -2.8582 -0.0941 C.2 1 <1> -0.0269 5 C5 -6.2986 -3.5690 -0.7201 C.2 1 <1> 0.0081 6 C6 -5.1219 -1.8560 1.0120 C.3 1 <1> 0.0145 7 C7 -3.8949 -0.9586 0.7655 C.3 1 <1> -0.0085 8 N8 -3.7281 0.0860 1.7866 N.4 1 <1> 0.2367 9 C9 -2.6352 1.0081 1.4460 C.3 1 <1> -0.0193 10 C10 -1.2933 0.2636 1.3167 C.3 1 <1> 0.0776 11 C11 -1.3926 -0.8967 0.3090 C.3 1 <1> -0.0217 12 C12 -2.6098 -1.7921 0.6061 C.3 1 <1> 0.0350 13 C13 -2.7106 -2.9428 -0.3664 C.ar 1 <1> -0.0348 14 C14 -1.6712 -3.5754 -1.0589 C.ar 1 <1> -0.0650 15 C15 -1.9613 -4.5656 -2.0050 C.ar 1 <1> -0.0670 16 C16 -3.2909 -4.9232 -2.2588 C.ar 1 <1> -0.0417 17 C17 -2.2701 -2.4853 1.9225 C.3 1 <1> -0.0508 18 C18 -0.2097 1.2249 0.8904 C.2 1 <1> 0.2040 19 O19 -0.3237 1.8534 -0.1608 O.2 1 <1> -0.3380 20 N20 0.8681 1.3922 1.6515 N.am 1 <1> -0.2619 21 C21 1.8767 2.3974 1.2868 C.3 1 <1> 0.2359 22 O22 1.8667 2.6720 -0.1166 O.3 1 <1> -0.2890 23 C23 2.8559 1.8036 -0.6753 C.3 1 <1> 0.2892 24 N24 3.8268 1.5694 0.4033 N.am 1 <1> -0.2147 25 C25 5.0593 0.8993 -0.0357 C.3 1 <1> 0.1268 26 C26 5.5626 1.3390 -1.3898 C.2 1 <1> 0.2219 27 N27 4.8280 2.0958 -2.2001 N.am 1 <1> -0.2730 28 C28 3.4784 2.5677 -1.8586 C.3 1 <1> 0.1176 29 C29 2.7501 2.8849 -3.1780 C.3 1 <1> -0.0211 30 C30 3.6106 2.1989 -4.2553 C.3 1 <1> -0.0307 31 C31 5.0283 2.1690 -3.6547 C.3 1 <1> 0.0299 32 O32 6.6837 0.9873 -1.7537 O.2 1 <1> -0.3358 33 C33 4.8430 -0.6133 -0.0393 C.3 1 <1> 0.0051 34 C34 5.7541 -1.2545 0.9799 C.ar 1 <1> -0.0446 35 C35 7.0516 -1.6356 0.6175 C.ar 1 <1> -0.0585 36 C36 7.8963 -2.2300 1.5625 C.ar 1 <1> -0.0615 37 C37 7.4436 -2.4434 2.8700 C.ar 1 <1> -0.0617 38 C38 6.1461 -2.0624 3.2324 C.ar 1 <1> -0.0615 39 C39 5.3014 -1.4679 2.2874 C.ar 1 <1> -0.0585 40 C40 3.2782 1.9096 1.5662 C.2 1 <1> 0.2566 41 O41 3.8156 1.8395 2.6703 O.2 1 <1> -0.3326 42 O42 2.3638 0.5236 -1.0807 O.3 1 <1> -0.3441 43 C43 1.5364 3.6400 2.1084 C.3 1 <1> 0.0142 44 C44 1.3750 3.2515 3.5752 C.3 1 <1> -0.0574 45 C45 0.2332 4.2470 1.5966 C.3 1 <1> -0.0574 46 C46 -4.9808 0.8430 1.9222 C.3 1 <1> -0.0428 47 C47 -6.4745 -5.3709 -2.4671 C.3 1 <1> 0.0210 48 H48 -4.0614 -0.4593 -0.1866 H 1 <1> 0.0862 49 H49 -0.9833 -0.1143 2.2887 H 1 <1> 0.0463 50 H50 5.8391 1.0508 0.7077 H 1 <1> 0.0671 51 H51 3.6562 3.5557 -1.4393 H 1 <1> 0.0629 52 H52 -7.3685 -3.4675 -0.5441 H 1 <1> 0.0720 53 H53 -6.0063 -1.2072 1.0950 H 1 <1> 0.0361 54 H54 -4.9633 -2.3966 1.9567 H 1 <1> 0.0361 55 H55 -3.5246 -0.3508 2.6719 H 1 <1> 0.2034 56 H56 -2.8558 1.4959 0.4851 H 1 <1> 0.0823 57 H57 -2.5373 1.7657 2.2375 H 1 <1> 0.0823 58 H58 -1.5002 -0.4894 -0.7071 H 1 <1> 0.0286 59 H59 -0.4838 -1.5132 0.3716 H 1 <1> 0.0286 60 H60 -0.6417 -3.2984 -0.8625 H 1 <1> 0.0578 61 H61 -1.1565 -5.0555 -2.5411 H 1 <1> 0.0576 62 H62 -3.5156 -5.6899 -2.9915 H 1 <1> 0.0599 63 H63 -1.3510 -3.0750 1.7900 H 1 <1> 0.0240 64 H64 -2.1039 -1.7350 2.7095 H 1 <1> 0.0240 65 H65 -3.0891 -3.1593 2.2138 H 1 <1> 0.0240 66 H66 0.9923 0.8341 2.4719 H 1 <1> 0.1821 67 H67 1.7331 2.4659 -3.1802 H 1 <1> 0.0290 68 H68 2.7094 3.9693 -3.3577 H 1 <1> 0.0290 69 H69 3.2596 1.1744 -4.4477 H 1 <1> 0.0285 70 H70 3.6081 2.7780 -5.1905 H 1 <1> 0.0285 71 H71 5.5826 1.2848 -4.0023 H 1 <1> 0.0516 72 H72 5.5822 3.0839 -3.9118 H 1 <1> 0.0516 73 H73 3.7994 -0.8415 0.2227 H 1 <1> 0.0342 74 H74 5.0779 -1.0213 -1.0334 H 1 <1> 0.0342 75 H75 7.4022 -1.4704 -0.3949 H 1 <1> 0.0620 76 H76 8.9009 -2.5250 1.2818 H 1 <1> 0.0618 77 H77 8.0977 -2.9036 3.6017 H 1 <1> 0.0618 78 H78 5.7955 -2.2277 4.2447 H 1 <1> 0.0618 79 H79 4.2968 -1.1728 2.5681 H 1 <1> 0.0620 80 H80 3.0823 0.0149 -1.4378 H 1 <1> 0.2149 81 H81 2.3377 4.3865 2.0058 H 1 <1> 0.0351 82 H82 1.1303 4.1511 4.1591 H 1 <1> 0.0234 83 H83 0.5588 2.5220 3.6824 H 1 <1> 0.0234 84 H84 2.3139 2.8223 3.9551 H 1 <1> 0.0234 85 H85 0.3581 4.5240 0.5394 H 1 <1> 0.0234 86 H86 -0.5812 3.5124 1.6805 H 1 <1> 0.0234 87 H87 -0.0138 5.1486 2.1763 H 1 <1> 0.0234 88 H88 -5.7939 0.1473 2.1770 H 1 <1> 0.0778 89 H89 -4.8833 1.5891 2.7246 H 1 <1> 0.0778 90 H90 -5.2216 1.3429 0.9725 H 1 <1> 0.0778 91 H91 -5.7558 -5.9403 -3.0748 H 1 <1> 0.0497 92 H92 -7.0550 -6.0715 -1.8490 H 1 <1> 0.0497 93 H93 -7.1475 -4.8146 -3.1361 H 1 <1> 0.0497 @BOND 1 1 2 1 2 2 3 ar 3 3 4 1 4 4 5 2 5 5 1 1 6 4 6 1 7 6 7 1 8 7 48 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 49 1 13 10 11 1 14 11 12 1 15 12 7 1 16 12 13 1 17 13 3 ar 18 13 14 ar 19 14 15 ar 20 15 16 ar 21 16 2 ar 22 12 17 1 23 10 18 1 24 18 19 2 25 18 20 1 26 20 21 1 27 21 22 1 28 22 23 1 29 23 24 1 30 24 25 1 31 25 50 1 32 25 26 1 33 26 27 1 34 27 28 1 35 28 51 1 36 28 23 1 37 28 29 1 38 29 30 1 39 30 31 1 40 31 27 1 41 26 32 2 42 25 33 1 43 33 34 1 44 34 35 ar 45 35 36 ar 46 36 37 ar 47 37 38 ar 48 38 39 ar 49 39 34 ar 50 24 40 1 51 40 21 1 52 40 41 2 53 23 42 1 54 21 43 1 55 43 44 1 56 43 45 1 57 8 46 1 58 1 47 1 59 5 52 1 60 6 53 1 61 6 54 1 62 8 55 1 63 9 56 1 64 9 57 1 65 11 58 1 66 11 59 1 67 14 60 1 68 15 61 1 69 16 62 1 70 17 63 1 71 17 64 1 72 17 65 1 73 20 66 1 74 29 67 1 75 29 68 1 76 30 69 1 77 30 70 1 78 31 71 1 79 31 72 1 80 33 73 1 81 33 74 1 82 35 75 1 83 36 76 1 84 37 77 1 85 38 78 1 86 39 79 1 87 42 80 1 88 43 81 1 89 44 82 1 90 44 83 1 91 44 84 1 92 45 85 1 93 45 86 1 94 45 87 1 95 46 88 1 96 46 89 1 97 46 90 1 98 47 91 1 99 47 92 1 100 47 93 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 61 63 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:20 2004 @MOLECULE 61 63 1 105 107 1 0 0 SMALL GASTEIGER @ATOM 1 O1 3.1394 3.6049 -2.2463 O.3 1 <1> -0.3431 2 C2 3.6089 2.3277 -1.8066 C.3 1 <1> 0.1881 3 C3 3.9116 1.3924 -2.9920 C.3 1 <1> 0.1374 4 C4 4.8894 2.0587 -3.9776 C.3 1 <1> 0.1173 5 C5 4.4712 3.5028 -4.3111 C.3 1 <1> 0.1097 6 C6 4.1272 4.2818 -3.0280 C.3 1 <1> 0.0873 7 C7 3.6375 5.6823 -3.3853 C.3 1 <1> -0.0361 8 O8 5.5475 4.1599 -4.9855 O.3 1 <1> -0.3866 9 O9 6.1990 2.0702 -3.4036 O.3 1 <1> -0.3744 10 C10 7.1455 1.3690 -4.2144 C.3 1 <1> 0.0370 11 O11 4.4927 0.1822 -2.4993 O.3 1 <1> -0.3721 12 C12 3.7256 -0.9679 -2.8648 C.3 1 <1> 0.0371 13 O13 2.6154 1.7238 -0.9741 O.3 1 <1> -0.3480 14 C14 3.0833 1.5288 0.3630 C.3 1 <1> 0.0592 15 C15 1.9967 0.8401 1.1876 C.3 1 <1> 0.0256 16 C16 1.5932 1.7314 2.3769 C.3 1 <1> 0.0718 17 O17 0.3786 2.4731 2.2400 O.3 1 <1> -0.3008 18 C18 -0.6313 2.5266 3.1346 C.2 1 <1> 0.2764 19 C19 -2.0371 2.4015 2.6884 C.2 1 <1> 0.0269 20 C20 -3.2287 1.9077 3.0518 C.2 1 <1> -0.0629 21 C21 -3.4683 0.5888 3.7469 C.3 1 <1> 0.0032 22 C22 -4.0479 -0.5273 2.8581 C.3 1 <1> 0.0705 23 C23 -3.6224 -1.9395 3.3009 C.3 1 <1> -0.0159 24 C24 -3.1989 -2.8888 2.1645 C.3 1 <1> -0.0348 25 C25 -1.9450 -3.7118 2.5138 C.3 1 <1> 0.0249 26 C26 -0.9186 -3.8979 1.4220 C.2 1 <1> 0.1265 27 C27 0.5562 -3.6634 1.6457 C.3 1 <1> 0.0196 28 C28 1.2430 -2.6319 0.7315 C.3 1 <1> -0.0241 29 C29 2.1943 -1.7861 1.5440 C.2 1 <1> -0.0867 30 C30 2.4989 -0.4899 1.6960 C.2 1 <1> -0.0804 31 O31 -1.2922 -4.2484 0.3259 O.2 1 <1> -0.3382 32 C32 -2.3810 -5.0839 3.0197 C.3 1 <1> -0.0517 33 C33 -4.7563 -2.5807 4.0958 C.3 1 <1> -0.0600 34 O34 -3.6278 -0.3147 1.5078 O.3 1 <1> -0.3446 35 C35 -4.7378 -0.1771 0.6168 C.3 1 <1> 0.1879 36 O36 -5.7184 -1.1782 0.9020 O.3 1 <1> -0.3456 37 C37 -6.8896 -1.0019 0.1006 C.3 1 <1> 0.0614 38 C38 -6.5695 -1.1381 -1.3996 C.3 1 <1> 0.0022 39 C39 -5.4385 -0.1816 -1.8209 C.3 1 <1> 0.0912 40 C40 -4.2515 -0.2510 -0.8425 C.3 1 <1> 0.1319 41 O41 -3.3667 0.8427 -1.0989 O.3 1 <1> -0.3842 42 O42 -4.9882 -0.5351 -3.1313 O.3 1 <1> -0.3770 43 C43 -5.1288 0.5466 -4.0560 C.3 1 <1> 0.0369 44 C44 -7.9524 -2.0212 0.5007 C.3 1 <1> -0.0385 45 C45 -2.1643 0.1062 4.3755 C.3 1 <1> -0.0564 46 O46 -0.3834 2.6792 4.3193 O.2 1 <1> -0.2976 47 C47 2.7333 2.6993 2.6800 C.3 1 <1> -0.0391 48 H48 4.5143 2.4633 -1.2186 H 1 <1> 0.0937 49 H49 2.9836 1.1606 -3.5105 H 1 <1> 0.0674 50 H50 4.9231 1.4759 -4.8958 H 1 <1> 0.0650 51 H51 3.5990 3.4815 -4.9611 H 1 <1> 0.0646 52 H52 5.0267 4.4364 -2.4357 H 1 <1> 0.0621 53 H53 1.1438 0.6890 0.5292 H 1 <1> 0.0389 54 H54 1.5336 1.1183 3.2737 H 1 <1> 0.0584 55 H55 -4.1251 0.7463 4.5999 H 1 <1> 0.0368 56 H56 -5.1340 -0.4633 2.8701 H 1 <1> 0.0605 57 H57 -2.8122 -1.8603 4.0227 H 1 <1> 0.0324 58 H58 -5.1458 0.8104 0.8220 H 1 <1> 0.0937 59 H59 -7.3318 -0.0278 0.2988 H 1 <1> 0.0595 60 H60 -5.8221 0.8363 -1.8455 H 1 <1> 0.0624 61 H61 -3.7173 -1.1866 -0.9944 H 1 <1> 0.0670 62 H62 3.3965 6.2245 -2.4591 H 1 <1> 0.0255 63 H63 4.4248 6.2285 -3.9255 H 1 <1> 0.0255 64 H64 2.7327 5.6160 -4.0073 H 1 <1> 0.0255 65 H65 5.7575 3.6773 -5.7764 H 1 <1> 0.2100 66 H66 8.1318 1.4085 -3.7289 H 1 <1> 0.0524 67 H67 6.8411 0.3175 -4.3219 H 1 <1> 0.0524 68 H68 7.2147 1.8426 -5.2048 H 1 <1> 0.0524 69 H69 4.2147 -1.8673 -2.4625 H 1 <1> 0.0524 70 H70 2.7124 -0.8924 -2.4434 H 1 <1> 0.0524 71 H71 3.6710 -1.0497 -3.9604 H 1 <1> 0.0524 72 H72 3.9809 0.8930 0.3551 H 1 <1> 0.0567 73 H73 3.3163 2.5008 0.8221 H 1 <1> 0.0567 74 H74 -2.1398 2.8832 1.7171 H 1 <1> 0.0809 75 H75 -4.1049 2.5133 2.8249 H 1 <1> 0.0602 76 H76 -4.0208 -3.5902 1.9582 H 1 <1> 0.0279 77 H77 -2.9778 -2.2952 1.2652 H 1 <1> 0.0279 78 H78 -1.4418 -3.1952 3.3444 H 1 <1> 0.0426 79 H79 0.6916 -3.3165 2.6807 H 1 <1> 0.0396 80 H80 1.0781 -4.6206 1.4997 H 1 <1> 0.0396 81 H81 1.8118 -3.1511 -0.0539 H 1 <1> 0.0316 82 H82 0.4863 -1.9767 0.2755 H 1 <1> 0.0316 83 H83 2.8094 -2.4080 2.1927 H 1 <1> 0.0569 84 H84 3.3416 -0.3600 2.3735 H 1 <1> 0.0573 85 H85 -1.4870 -5.6740 3.2700 H 1 <1> 0.0241 86 H86 -3.0002 -4.9717 3.9219 H 1 <1> 0.0241 87 H87 -2.9492 -5.6088 2.2377 H 1 <1> 0.0241 88 H88 -5.0555 -1.8995 4.9060 H 1 <1> 0.0233 89 H89 -5.6210 -2.7580 3.4394 H 1 <1> 0.0233 90 H90 -4.4168 -3.5309 4.5338 H 1 <1> 0.0233 91 H91 -6.2498 -2.1689 -1.6120 H 1 <1> 0.0316 92 H92 -7.4669 -0.8951 -1.9874 H 1 <1> 0.0316 93 H93 -3.0684 0.7946 -1.9996 H 1 <1> 0.2101 94 H94 -4.7695 0.2223 -5.0438 H 1 <1> 0.0524 95 H95 -6.1870 0.8357 -4.1370 H 1 <1> 0.0524 96 H96 -4.5297 1.4063 -3.7215 H 1 <1> 0.0524 97 H97 -8.8451 -1.8719 -0.1244 H 1 <1> 0.0255 98 H98 -7.5718 -3.0412 0.3437 H 1 <1> 0.0255 99 H99 -8.2272 -1.8818 1.5566 H 1 <1> 0.0255 100 H100 -1.7544 0.9066 5.0091 H 1 <1> 0.0236 101 H101 -2.3535 -0.7813 4.9972 H 1 <1> 0.0236 102 H102 -1.4354 -0.1359 3.5881 H 1 <1> 0.0236 103 H103 2.4459 3.3364 3.5294 H 1 <1> 0.0253 104 H104 3.6416 2.1380 2.9445 H 1 <1> 0.0253 105 H105 2.9276 3.3361 1.8044 H 1 <1> 0.0253 @BOND 1 1 2 1 2 2 48 1 3 2 3 1 4 3 49 1 5 3 4 1 6 4 50 1 7 4 5 1 8 5 51 1 9 5 6 1 10 6 52 1 11 6 1 1 12 6 7 1 13 5 8 1 14 4 9 1 15 9 10 1 16 3 11 1 17 11 12 1 18 2 13 1 19 13 14 1 20 14 15 1 21 15 53 1 22 15 16 1 23 16 54 1 24 16 17 1 25 17 18 1 26 18 19 1 27 19 20 2 28 20 21 1 29 21 55 1 30 21 22 1 31 22 56 1 32 22 23 1 33 23 57 1 34 23 24 1 35 24 25 1 36 25 26 1 37 26 27 1 38 27 28 1 39 28 29 1 40 29 30 2 41 30 15 1 42 26 31 2 43 25 32 1 44 23 33 1 45 22 34 1 46 34 35 1 47 35 58 1 48 35 36 1 49 36 37 1 50 37 59 1 51 37 38 1 52 38 39 1 53 39 60 1 54 39 40 1 55 40 61 1 56 40 35 1 57 40 41 1 58 39 42 1 59 42 43 1 60 37 44 1 61 21 45 1 62 18 46 2 63 16 47 1 64 7 62 1 65 7 63 1 66 7 64 1 67 8 65 1 68 10 66 1 69 10 67 1 70 10 68 1 71 12 69 1 72 12 70 1 73 12 71 1 74 14 72 1 75 14 73 1 76 19 74 1 77 20 75 1 78 24 76 1 79 24 77 1 80 25 78 1 81 27 79 1 82 27 80 1 83 28 81 1 84 28 82 1 85 29 83 1 86 30 84 1 87 32 85 1 88 32 86 1 89 32 87 1 90 33 88 1 91 33 89 1 92 33 90 1 93 38 91 1 94 38 92 1 95 41 93 1 96 43 94 1 97 43 95 1 98 43 96 1 99 44 97 1 100 44 98 1 101 44 99 1 102 45 100 1 103 45 101 1 104 45 102 1 105 47 103 1 106 47 104 1 107 47 105 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 27 30 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:20 2004 @MOLECULE 27 30 1 51 54 1 0 0 SMALL GASTEIGER @ATOM 1 C1 7.3509 1.1297 2.5992 C.3 1 <1> -0.0397 2 C2 5.9252 0.4332 1.8853 C.ar 1 <1> -0.0504 3 C3 5.6297 -0.9200 2.0895 C.ar 1 <1> -0.0586 4 C4 4.4826 -1.4804 1.5151 C.ar 1 <1> -0.0581 5 C5 3.6308 -0.6877 0.7366 C.ar 1 <1> -0.0443 6 C6 3.9262 0.6655 0.5324 C.ar 1 <1> -0.0581 7 C7 5.0734 1.2259 1.1068 C.ar 1 <1> -0.0586 8 C8 2.3935 -1.2921 0.1171 C.3 1 <1> -0.0158 9 C9 1.1369 -0.5810 0.6527 C.3 1 <1> -0.0459 10 C10 -0.1425 -1.1201 -0.0138 C.3 1 <1> -0.0493 11 C11 -0.0573 -1.0330 -1.5490 C.3 1 <1> -0.0353 12 C12 1.1993 -1.7442 -2.0846 C.3 1 <1> -0.0493 13 C13 2.4786 -1.2051 -1.4181 C.3 1 <1> -0.0459 14 C14 -1.3094 -1.6447 -2.1759 C.3 1 <1> -0.0094 15 C15 -2.5207 -0.8407 -1.7678 C.2 1 <1> 0.0582 16 C16 -3.3270 -1.3106 -0.8062 C.2 1 <1> 0.1460 17 C17 -4.5275 -0.5649 -0.3667 C.2 1 <1> 0.2095 18 C18 -4.8360 0.7308 -1.0119 C.ar 1 <1> 0.0534 19 C19 -3.9885 1.2146 -2.0157 C.ar 1 <1> 0.0494 20 C20 -4.2658 2.4386 -2.6362 C.ar 1 <1> -0.0418 21 C21 -5.3906 3.1787 -2.2529 C.ar 1 <1> -0.0557 22 C22 -6.2381 2.6949 -1.2491 C.ar 1 <1> -0.0557 23 C23 -5.9608 1.4710 -0.6286 C.ar 1 <1> -0.0414 24 C24 -2.7935 0.4504 -2.4380 C.2 1 <1> 0.1821 25 O25 -2.0491 0.8756 -3.3200 O.2 1 <1> -0.3366 26 O26 -5.2550 -1.0135 0.5178 O.2 1 <1> -0.3312 27 O27 -3.0328 -2.5110 -0.2152 O.3 1 <1> -0.3576 28 H28 7.8830 0.3526 3.1676 H 1 <1> 0.0278 29 H29 8.0149 1.5151 1.8115 H 1 <1> 0.0278 30 H30 7.0686 1.9436 3.2831 H 1 <1> 0.0278 31 H31 6.2891 -1.5338 2.6924 H 1 <1> 0.0620 32 H32 4.2539 -2.5282 1.6731 H 1 <1> 0.0620 33 H33 3.2667 1.2793 -0.0704 H 1 <1> 0.0620 34 H34 5.3021 2.2736 0.9488 H 1 <1> 0.0620 35 H35 2.3399 -2.3568 0.3880 H 1 <1> 0.0349 36 H36 1.0592 -0.7466 1.7373 H 1 <1> 0.0271 37 H37 1.2104 0.4961 0.4421 H 1 <1> 0.0271 38 H38 -0.2827 -2.1744 0.2666 H 1 <1> 0.0268 39 H39 -1.0054 -0.5253 0.3201 H 1 <1> 0.0268 40 H40 -0.0153 0.0266 -1.8411 H 1 <1> 0.0305 41 H41 1.1258 -2.8213 -1.8739 H 1 <1> 0.0268 42 H42 1.2770 -1.5786 -3.1693 H 1 <1> 0.0268 43 H43 3.3415 -1.7999 -1.7520 H 1 <1> 0.0271 44 H44 2.6188 -0.1508 -1.6986 H 1 <1> 0.0271 45 H45 -1.2239 -1.6279 -3.2724 H 1 <1> 0.0336 46 H46 -1.4345 -2.6798 -1.8253 H 1 <1> 0.0336 47 H47 -3.6096 2.8132 -3.4134 H 1 <1> 0.0655 48 H48 -5.6053 4.1264 -2.7334 H 1 <1> 0.0645 49 H49 -7.1091 3.2680 -0.9523 H 1 <1> 0.0645 50 H50 -6.6170 1.0964 0.1487 H 1 <1> 0.0656 51 H51 -2.2396 -2.8608 -0.6037 H 1 <1> 0.2000 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 8 1 15 11 14 1 16 14 15 1 17 15 16 2 18 16 17 1 19 17 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 18 ar 26 19 24 1 27 24 15 1 28 24 25 2 29 17 26 2 30 16 27 1 31 1 28 1 32 1 29 1 33 1 30 1 34 3 31 1 35 4 32 1 36 6 33 1 37 7 34 1 38 8 35 1 39 9 36 1 40 9 37 1 41 10 38 1 42 10 39 1 43 11 40 1 44 12 41 1 45 12 42 1 46 13 43 1 47 13 44 1 48 14 45 1 49 14 46 1 50 20 47 1 51 21 48 1 52 22 49 1 53 23 50 1 54 27 51 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 30 35 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:20 2004 @MOLECULE 30 35 1 51 56 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -8.0979 2.0129 2.2308 N.2 1 <1> -0.2969 2 C2 -7.2696 2.3582 1.2682 C.2 1 <1> 0.1139 3 N3 -7.3945 3.6605 0.8966 N.pl3 1 <1> -0.3159 4 C4 -8.1942 4.3565 1.9150 C.3 1 <1> 0.0380 5 C5 -8.9117 3.1795 2.6018 C.3 1 <1> 0.0437 6 C6 -6.3005 1.4243 0.6527 C.ar 1 <1> 0.0088 7 C7 -4.9287 1.6961 0.7169 C.ar 1 <1> -0.0311 8 C8 -4.0119 0.8127 0.1346 C.ar 1 <1> 0.0529 9 N9 -2.6002 0.8159 0.0384 N.pl3 1 <1> -0.3006 10 C10 -2.1961 -0.2916 -0.6398 C.2 1 <1> 0.0409 11 C11 -3.2525 -1.0325 -1.0012 C.2 1 <1> -0.0380 12 C12 -4.4671 -0.3427 -0.5119 C.ar 1 <1> -0.0068 13 C13 -5.8389 -0.6146 -0.5761 C.ar 1 <1> -0.0597 14 C14 -6.7556 0.2689 0.0062 C.ar 1 <1> -0.0582 15 C15 -0.7865 -0.6309 -0.9370 C.2 1 <1> -0.0396 16 C16 0.2050 0.0125 -0.3057 C.2 1 <1> -0.0301 17 C17 1.6145 -0.3269 -0.6029 C.2 1 <1> 0.0710 18 O18 2.0304 -1.3537 -1.4474 O.3 1 <1> -0.3303 19 C19 3.4228 -1.3747 -1.4842 C.ar 1 <1> 0.0740 20 C20 3.8882 -0.3488 -0.6530 C.ar 1 <1> 0.0111 21 C21 2.6824 0.3074 -0.1000 C.2 1 <1> -0.0174 22 C22 5.2644 -0.1402 -0.5022 C.ar 1 <1> -0.0357 23 C23 6.1750 -0.9574 -1.1825 C.ar 1 <1> 0.0211 24 C24 5.7095 -1.9833 -2.0137 C.ar 1 <1> -0.0434 25 C25 4.3334 -2.1919 -2.1646 C.ar 1 <1> -0.0297 26 C26 7.6298 -0.7368 -1.0231 C.2 1 <1> 0.1201 27 N27 8.4318 -0.4401 -2.0233 N.2 1 <1> -0.2953 28 C28 9.8009 -0.2911 -1.5094 C.3 1 <1> 0.0440 29 C29 9.6115 -0.2315 0.0178 C.3 1 <1> 0.0382 30 N30 8.2734 -0.8202 0.1721 N.pl3 1 <1> -0.3146 31 H31 -6.9969 4.0862 0.0471 H 1 <1> 0.1733 32 H32 -7.5591 4.8988 2.6309 H 1 <1> 0.0522 33 H33 -8.9208 5.0462 1.4609 H 1 <1> 0.0522 34 H34 -8.9250 3.3040 3.6946 H 1 <1> 0.0476 35 H35 -9.9386 3.0643 2.2249 H 1 <1> 0.0476 36 H36 -4.5763 2.5907 1.2175 H 1 <1> 0.0608 37 H37 -1.9775 1.5416 0.4212 H 1 <1> 0.1882 38 H38 -3.2228 -1.9704 -1.5538 H 1 <1> 0.0591 39 H39 -6.1913 -1.5092 -1.0767 H 1 <1> 0.0583 40 H40 -7.8178 0.0584 -0.0435 H 1 <1> 0.0584 41 H41 -0.5551 -1.4035 -1.6688 H 1 <1> 0.0602 42 H42 -0.0264 0.7851 0.4260 H 1 <1> 0.0667 43 H43 2.6660 1.1506 0.5889 H 1 <1> 0.0689 44 H44 5.6248 0.6541 0.1414 H 1 <1> 0.0663 45 H45 6.4146 -2.6161 -2.5404 H 1 <1> 0.0657 46 H46 3.9730 -2.9862 -2.8083 H 1 <1> 0.0670 47 H47 10.4254 -1.1541 -1.7835 H 1 <1> 0.0476 48 H48 10.2642 0.6378 -1.8734 H 1 <1> 0.0476 49 H49 10.3665 -0.8327 0.5456 H 1 <1> 0.0522 50 H50 9.6288 0.8034 0.3902 H 1 <1> 0.0522 51 H51 7.8891 -1.2263 1.0372 H 1 <1> 0.1736 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 1 5 5 1 1 6 2 6 1 7 6 7 ar 8 7 8 ar 9 8 9 1 10 9 10 1 11 10 11 2 12 11 12 1 13 12 8 ar 14 12 13 ar 15 13 14 ar 16 14 6 ar 17 10 15 1 18 15 16 2 19 16 17 1 20 17 18 1 21 18 19 1 22 19 20 ar 23 20 21 1 24 21 17 2 25 20 22 ar 26 22 23 ar 27 23 24 ar 28 24 25 ar 29 25 19 ar 30 23 26 1 31 26 27 2 32 27 28 1 33 28 29 1 34 29 30 1 35 30 26 1 36 3 31 1 37 4 32 1 38 4 33 1 39 5 34 1 40 5 35 1 41 7 36 1 42 9 37 1 43 11 38 1 44 13 39 1 45 14 40 1 46 15 41 1 47 16 42 1 48 21 43 1 49 22 44 1 50 24 45 1 51 25 46 1 52 28 47 1 53 28 48 1 54 29 49 1 55 29 50 1 56 30 51 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 29 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:21 2004 @MOLECULE 26 29 1 45 48 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.4143 0.7467 0.8923 N.pl3 1 <1> -0.2872 2 C2 -3.8256 0.7438 0.9947 C.ar 1 <1> 0.0869 3 C3 -4.2949 -0.3103 0.2018 C.ar 1 <1> 0.0269 4 C4 -3.0892 -0.9397 -0.3818 C.2 1 <1> -0.0224 5 C5 -2.0240 -0.2638 0.0700 C.2 1 <1> 0.0491 6 C6 -0.6191 -0.5735 -0.2775 C.2 1 <1> -0.0379 7 C7 0.3814 0.0608 0.3488 C.2 1 <1> -0.0284 8 C8 1.7863 -0.2489 0.0014 C.2 1 <1> 0.0798 9 O9 2.1893 -1.1949 -0.9384 O.3 1 <1> -0.3144 10 C10 3.5809 -1.2111 -0.9976 C.ar 1 <1> 0.1077 11 C11 4.0590 -0.2639 -0.0842 C.ar 1 <1> 0.0452 12 C12 2.8617 0.3385 0.5436 C.2 1 <1> -0.0018 13 C13 5.4373 -0.0683 0.0645 C.ar 1 <1> 0.0003 14 C14 6.3375 -0.8198 -0.7002 C.ar 1 <1> 0.0862 15 C15 5.8594 -1.7670 -1.6136 C.ar 1 <1> -0.0079 16 C16 4.4811 -1.9626 -1.7623 C.ar 1 <1> 0.0024 17 C17 7.7945 -0.6131 -0.5430 C.cat 1 <1> 0.2231 18 N18 8.2637 0.5871 -0.2570 N.pl3 1 <1> -0.2739 19 N19 8.6500 -1.6596 -0.6932 N.pl3 1 <1> -0.2739 20 C20 -5.6696 -0.5583 0.1091 C.ar 1 <1> -0.0281 21 C21 -6.5751 0.2479 0.8092 C.ar 1 <1> -0.0231 22 C22 -6.1059 1.3020 1.6021 C.ar 1 <1> 0.0735 23 C23 -4.7311 1.5499 1.6949 C.ar 1 <1> 0.0048 24 C24 -7.0631 2.1542 2.3423 C.cat 1 <1> 0.2168 25 N25 -6.7258 2.6626 3.5128 N.pl3 1 <1> -0.2754 26 N26 -8.2903 2.4134 1.8164 N.pl3 1 <1> -0.2754 27 H27 -1.7829 1.4089 1.3654 H 1 <1> 0.1940 28 H28 -3.0710 -1.7954 -1.0551 H 1 <1> 0.0646 29 H29 -0.3985 -1.3168 -1.0422 H 1 <1> 0.0605 30 H30 0.1607 0.8042 1.1134 H 1 <1> 0.0669 31 H31 2.8558 1.1161 1.3060 H 1 <1> 0.0745 32 H32 5.8075 0.6651 0.7718 H 1 <1> 0.0838 33 H33 6.5564 -2.3490 -2.2057 H 1 <1> 0.0831 34 H34 4.1109 -2.6960 -2.4696 H 1 <1> 0.0843 35 H35 9.2777 0.7310 -0.1476 H 1 <1> 0.2385 36 H36 7.6158 1.3797 -0.1433 H 1 <1> 0.2385 37 H37 8.2839 -2.5961 -0.9164 H 1 <1> 0.2385 38 H38 9.6640 -1.5156 -0.5838 H 1 <1> 0.2385 39 H39 -6.0329 -1.3745 -0.5047 H 1 <1> 0.0752 40 H40 -7.6395 0.0559 0.7373 H 1 <1> 0.0755 41 H41 -4.3678 2.3660 2.3089 H 1 <1> 0.0780 42 H42 -7.3920 3.2557 4.0279 H 1 <1> 0.2381 43 H43 -5.7964 2.4662 3.9110 H 1 <1> 0.2381 44 H44 -8.5534 2.0167 0.9030 H 1 <1> 0.2381 45 H45 -8.9565 3.0064 2.3315 H 1 <1> 0.2381 @BOND 1 1 2 1 2 2 3 ar 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 1 13 12 8 2 14 11 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 10 ar 19 14 17 1 20 17 18 1 21 17 19 1 22 3 20 ar 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 2 ar 27 22 24 1 28 24 25 1 29 24 26 1 30 1 27 1 31 4 28 1 32 6 29 1 33 7 30 1 34 12 31 1 35 13 32 1 36 15 33 1 37 16 34 1 38 18 35 1 39 18 36 1 40 19 37 1 41 19 38 1 42 20 39 1 43 21 40 1 44 23 41 1 45 25 42 1 46 25 43 1 47 26 44 1 48 26 45 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 15 16 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:21 2004 @MOLECULE 15 16 1 27 28 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.8245 1.3026 1.2313 N.pl3 1 <1> -0.2844 2 C2 -0.2061 0.5942 0.5693 C.ar 1 <1> 0.0870 3 C3 0.4099 -0.3152 -0.2987 C.ar 1 <1> 0.0270 4 C4 1.8655 -0.1144 -0.1218 C.2 1 <1> -0.0190 5 C5 2.0300 0.8514 0.7923 C.2 1 <1> 0.0881 6 C6 3.3405 1.3566 1.2591 C.2 1 <1> 0.1238 7 N7 3.4026 2.4544 1.9894 N.2 1 <1> -0.3166 8 N8 4.4807 0.6897 0.9355 N.pl3 1 <1> -0.3321 9 C9 -0.3708 -1.1622 -1.0944 C.ar 1 <1> -0.0281 10 C10 -1.7675 -1.0997 -1.0221 C.ar 1 <1> -0.0231 11 C11 -2.3836 -0.1902 -0.1542 C.ar 1 <1> 0.0735 12 C12 -1.6029 0.6567 0.6416 C.ar 1 <1> 0.0048 13 C13 -3.8601 -0.1241 -0.0778 C.cat 1 <1> 0.2168 14 N14 -4.4510 0.1196 1.0772 N.pl3 1 <1> -0.2754 15 N15 -4.6082 -0.3145 -1.1975 N.pl3 1 <1> -0.2754 16 H16 0.6840 2.0424 1.9340 H 1 <1> 0.1942 17 H17 2.6578 -0.6530 -0.6397 H 1 <1> 0.0647 18 H18 4.2951 2.7984 2.3073 H 1 <1> 0.1549 19 H19 5.3927 1.0412 1.2603 H 1 <1> 0.1690 20 H20 4.4322 -0.1669 0.3656 H 1 <1> 0.1690 21 H21 0.1062 -1.8664 -1.7665 H 1 <1> 0.0752 22 H22 -2.3720 -1.7556 -1.6382 H 1 <1> 0.0755 23 H23 -2.0799 1.3608 1.3137 H 1 <1> 0.0780 24 H24 -5.4786 0.1656 1.1304 H 1 <1> 0.2381 25 H25 -3.8845 0.2637 1.9252 H 1 <1> 0.2381 26 H26 -4.1472 -0.5047 -2.0987 H 1 <1> 0.2381 27 H27 -5.6358 -0.2685 -1.1443 H 1 <1> 0.2381 @BOND 1 1 2 1 2 2 3 ar 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 2 8 6 8 1 9 3 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 2 ar 14 11 13 1 15 13 14 1 16 13 15 1 17 1 16 1 18 4 17 1 19 7 18 1 20 8 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 12 23 1 25 14 24 1 26 14 25 1 27 15 26 1 28 15 27 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 30 35 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:21 2004 @MOLECULE 30 35 1 50 55 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.9958 -2.1208 1.9925 N.pl3 1 <1> -0.3146 2 C2 -0.7531 -3.5685 1.9139 C.3 1 <1> 0.0382 3 C3 -2.1857 -4.1198 1.7895 C.3 1 <1> 0.0440 4 N4 -2.9660 -2.9571 1.3419 N.2 1 <1> -0.2953 5 C5 -2.2324 -1.8691 1.4855 C.2 1 <1> 0.1201 6 C6 -2.7074 -0.5131 1.1306 C.ar 1 <1> 0.0211 7 C7 -2.5744 -0.0461 -0.1825 C.ar 1 <1> -0.0357 8 C8 -3.0237 1.2366 -0.5182 C.ar 1 <1> 0.0111 9 C9 -3.6060 2.0524 0.4592 C.ar 1 <1> 0.0740 10 O10 -3.9561 3.2575 -0.1455 O.3 1 <1> -0.3302 11 C11 -3.6009 3.2095 -1.4916 C.2 1 <1> 0.0722 12 C12 -3.0394 2.0252 -1.7706 C.2 1 <1> -0.0173 13 C13 -3.8119 4.3023 -2.4671 C.2 1 <1> -0.0241 14 C14 -2.7735 4.7958 -3.1554 C.2 1 <1> -0.0241 15 C15 -1.4156 4.2481 -2.9400 C.2 1 <1> 0.0722 16 O16 -0.6247 3.6578 -3.9231 O.3 1 <1> -0.3302 17 C17 0.5844 3.2622 -3.3554 C.ar 1 <1> 0.0740 18 C18 0.5536 3.6079 -1.9991 C.ar 1 <1> 0.0111 19 C19 -0.7622 4.2457 -1.7701 C.2 1 <1> -0.0173 20 C20 1.6519 3.3230 -1.1790 C.ar 1 <1> -0.0357 21 C21 2.7810 2.6925 -1.7152 C.ar 1 <1> 0.0211 22 C22 2.8118 2.3468 -3.0716 C.ar 1 <1> -0.0434 23 C23 1.7135 2.6317 -3.8916 C.ar 1 <1> -0.0297 24 C24 3.9421 2.3914 -0.8483 C.2 1 <1> 0.1201 25 N25 4.9100 3.2549 -0.6035 N.2 1 <1> -0.2953 26 C26 5.8933 2.6269 0.2907 C.3 1 <1> 0.0440 27 C27 5.1721 1.3614 0.7906 C.3 1 <1> 0.0382 28 N28 4.1202 1.1969 -0.2229 N.pl3 1 <1> -0.3146 29 C29 -3.7390 1.5855 1.7723 C.ar 1 <1> -0.0297 30 C30 -3.2897 0.3027 2.1080 C.ar 1 <1> -0.0434 31 H31 -0.3422 -1.4183 2.3669 H 1 <1> 0.1736 32 H32 -0.1549 -3.8330 1.0296 H 1 <1> 0.0522 33 H33 -0.2660 -3.9491 2.8237 H 1 <1> 0.0522 34 H34 -2.2391 -4.9261 1.0433 H 1 <1> 0.0476 35 H35 -2.5595 -4.4807 2.7590 H 1 <1> 0.0476 36 H36 -2.1235 -0.6777 -0.9393 H 1 <1> 0.0663 37 H37 -2.6637 1.7024 -2.7404 H 1 <1> 0.0689 38 H38 -4.8111 4.7054 -2.6255 H 1 <1> 0.0682 39 H39 -2.9288 5.5999 -3.8733 H 1 <1> 0.0682 40 H40 -1.1314 4.6404 -0.8247 H 1 <1> 0.0689 41 H41 1.6280 3.5906 -0.1288 H 1 <1> 0.0663 42 H42 3.6860 1.8586 -3.4868 H 1 <1> 0.0657 43 H43 1.7373 2.3641 -4.9418 H 1 <1> 0.0670 44 H44 6.8099 2.3548 -0.2531 H 1 <1> 0.0476 45 H45 6.1405 3.2853 1.1365 H 1 <1> 0.0476 46 H46 5.8424 0.4894 0.8026 H 1 <1> 0.0522 47 H47 4.7332 1.5108 1.7881 H 1 <1> 0.0522 48 H48 3.6067 0.3271 -0.4246 H 1 <1> 0.1736 49 H49 -4.1899 2.2172 2.5291 H 1 <1> 0.0670 50 H50 -3.3927 -0.0588 3.1247 H 1 <1> 0.0657 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 1 11 10 11 1 12 11 12 2 13 12 8 1 14 11 13 1 15 13 14 2 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 ar 20 18 19 1 21 19 15 2 22 18 20 ar 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 17 ar 27 21 24 1 28 24 25 2 29 25 26 1 30 26 27 1 31 27 28 1 32 28 24 1 33 9 29 ar 34 29 30 ar 35 30 6 ar 36 1 31 1 37 2 32 1 38 2 33 1 39 3 34 1 40 3 35 1 41 7 36 1 42 12 37 1 43 13 38 1 44 14 39 1 45 19 40 1 46 20 41 1 47 22 42 1 48 23 43 1 49 26 44 1 50 26 45 1 51 27 46 1 52 27 47 1 53 28 48 1 54 29 49 1 55 30 50 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 14 15 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:21 2004 @MOLECULE 14 15 1 20 21 1 0 0 SMALL GASTEIGER @ATOM 1 N1 3.7466 0.5900 -0.4777 N.pl3 1 <1> 0.1041 2 O2 4.3670 -0.0045 0.3842 O.2 1 <1> -0.1655 3 O3 4.3431 1.1791 -1.3599 O.2 1 <1> -0.1655 4 C4 2.2769 0.5964 -0.4532 C.2 1 <1> 0.2187 5 S5 1.1962 -0.7535 -0.0753 S.3 1 <1> -0.0285 6 C6 -0.3030 0.1621 -0.2918 C.2 1 <1> 0.1587 7 N7 0.0833 1.3803 -0.6224 N.2 1 <1> -0.2618 8 C8 1.4587 1.6256 -0.7121 C.2 1 <1> 0.0652 9 N9 -1.5772 -0.2913 -0.1486 N.am 1 <1> -0.2421 10 C10 -2.0893 -1.5661 -0.6718 C.3 1 <1> 0.0577 11 C11 -3.5677 -1.5892 -0.2383 C.3 1 <1> 0.0428 12 N12 -3.7493 -0.3246 0.4887 N.am 1 <1> -0.3112 13 C13 -2.5764 0.3638 0.5009 C.2 1 <1> 0.1630 14 S14 -2.3795 1.8876 1.2515 S.2 1 <1> -0.1173 15 H15 1.8458 2.6076 -0.9799 H 1 <1> 0.0951 16 H16 -2.0152 -1.6019 -1.7687 H 1 <1> 0.0560 17 H17 -1.5518 -2.4189 -0.2316 H 1 <1> 0.0560 18 H18 -4.2360 -1.6247 -1.1112 H 1 <1> 0.0524 19 H19 -3.7726 -2.4418 0.4258 H 1 <1> 0.0524 20 H20 -4.6032 -0.0179 0.9093 H 1 <1> 0.1697 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 7 8 1 8 8 4 2 9 6 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 9 1 15 13 14 2 16 8 15 1 17 10 16 1 18 10 17 1 19 11 18 1 20 11 19 1 21 12 20 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 30 35 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:21 2004 @MOLECULE 30 35 1 52 57 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.5052 -0.0001 0.6970 N.pl3 1 <1> -0.3007 2 C2 -3.7515 0.4838 1.1605 C.ar 1 <1> 0.0528 3 C3 -3.5635 1.8210 1.5301 C.ar 1 <1> -0.0068 4 C4 -2.1374 2.1134 1.2634 C.2 1 <1> -0.0382 5 C5 -1.5821 0.9956 0.7757 C.2 1 <1> 0.0397 6 C6 -0.1626 0.8631 0.3783 C.2 1 <1> -0.0457 7 C7 0.1515 0.4511 -0.8575 C.2 1 <1> -0.0457 8 C8 1.5710 0.3186 -1.2549 C.2 1 <1> 0.0397 9 N9 2.4940 -0.4306 -0.5943 N.pl3 1 <1> -0.3007 10 C10 3.7403 -0.3217 -1.2555 C.ar 1 <1> 0.0528 11 C11 3.5524 0.5261 -2.3536 C.ar 1 <1> -0.0068 12 C12 2.1262 0.9200 -2.3158 C.2 1 <1> -0.0382 13 C13 4.6262 0.8211 -3.2021 C.ar 1 <1> -0.0597 14 C14 5.8880 0.2683 -2.9524 C.ar 1 <1> -0.0582 15 C15 6.0759 -0.5795 -1.8543 C.ar 1 <1> 0.0088 16 C16 5.0021 -0.8745 -1.0058 C.ar 1 <1> -0.0311 17 C17 7.4098 -1.1639 -1.5903 C.2 1 <1> 0.1139 18 N18 7.9089 -1.3185 -0.3781 N.2 1 <1> -0.2969 19 C19 9.2437 -1.9247 -0.4867 C.3 1 <1> 0.0437 20 C20 9.3078 -2.4000 -1.9501 C.3 1 <1> 0.0380 21 N21 8.2458 -1.5962 -2.5721 N.pl3 1 <1> -0.3159 22 C22 -4.6373 2.5661 2.0317 C.ar 1 <1> -0.0597 23 C23 -5.8991 1.9741 2.1638 C.ar 1 <1> -0.0582 24 C24 -6.0871 0.6369 1.7941 C.ar 1 <1> 0.0088 25 C25 -5.0132 -0.1082 1.2925 C.ar 1 <1> -0.0311 26 C26 -7.4209 0.0111 1.9337 C.2 1 <1> 0.1139 27 N27 -7.9200 -0.8400 1.0568 N.2 1 <1> -0.2969 28 C28 -9.2548 -1.2598 1.5075 C.3 1 <1> 0.0437 29 C29 -9.3190 -0.7618 2.9633 C.3 1 <1> 0.0380 30 N30 -8.2569 0.2545 2.9785 N.pl3 1 <1> -0.3159 31 H31 -2.3256 -0.9547 0.3544 H 1 <1> 0.1882 32 H32 -1.6319 3.0630 1.4325 H 1 <1> 0.0591 33 H33 0.6266 1.1004 1.0902 H 1 <1> 0.0588 34 H34 -0.6377 0.2138 -1.5694 H 1 <1> 0.0588 35 H35 2.3144 -0.9886 0.2526 H 1 <1> 0.1882 36 H36 1.6207 1.5781 -3.0210 H 1 <1> 0.0591 37 H37 4.4807 1.4775 -4.0524 H 1 <1> 0.0583 38 H38 6.7195 0.4967 -3.6093 H 1 <1> 0.0584 39 H39 5.1476 -1.5309 -0.1555 H 1 <1> 0.0608 40 H40 10.0343 -1.1857 -0.2899 H 1 <1> 0.0476 41 H41 9.3503 -2.7792 0.1977 H 1 <1> 0.0476 42 H42 10.2835 -2.1785 -2.4071 H 1 <1> 0.0522 43 H43 9.0872 -3.4740 -2.0388 H 1 <1> 0.0522 44 H44 8.1511 -1.3951 -3.5778 H 1 <1> 0.1733 45 H45 -4.4918 3.6015 2.3178 H 1 <1> 0.0583 46 H46 -6.7305 2.5511 2.5523 H 1 <1> 0.0584 47 H47 -5.1587 -1.1436 1.0063 H 1 <1> 0.0608 48 H48 -10.0454 -0.7868 0.9066 H 1 <1> 0.0476 49 H49 -9.3613 -2.3540 1.4729 H 1 <1> 0.0476 50 H50 -10.2947 -0.3103 3.1959 H 1 <1> 0.0522 51 H51 -9.0985 -1.5677 3.6788 H 1 <1> 0.0522 52 H52 -8.1622 1.0189 3.6623 H 1 <1> 0.1733 @BOND 1 1 2 1 2 2 3 ar 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 1 13 12 8 2 14 11 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 10 ar 19 15 17 1 20 17 18 2 21 18 19 1 22 19 20 1 23 20 21 1 24 21 17 1 25 3 22 ar 26 22 23 ar 27 23 24 ar 28 24 25 ar 29 25 2 ar 30 24 26 1 31 26 27 2 32 27 28 1 33 28 29 1 34 29 30 1 35 30 26 1 36 1 31 1 37 4 32 1 38 6 33 1 39 7 34 1 40 9 35 1 41 12 36 1 42 13 37 1 43 14 38 1 44 16 39 1 45 19 40 1 46 19 41 1 47 20 42 1 48 20 43 1 49 21 44 1 50 22 45 1 51 23 46 1 52 25 47 1 53 28 48 1 54 28 49 1 55 29 50 1 56 29 51 1 57 30 52 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 21 22 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:21 2004 @MOLECULE 21 22 1 36 37 1 0 0 SMALL GASTEIGER @ATOM 1 N1 2.7570 0.8834 0.0405 N.am 1 <1> -0.2491 2 C2 3.6858 1.8507 -0.1863 C.2 1 <1> 0.1383 3 C3 3.5102 2.8818 -1.0239 C.2 1 <1> 0.0799 4 C4 4.7330 3.7675 -1.0413 C.3 1 <1> 0.0084 5 C5 5.7288 3.1188 -0.0620 C.3 1 <1> 0.0247 6 C6 5.0158 1.8949 0.4613 C.2 1 <1> 0.1685 7 O7 5.4583 1.0852 1.2746 O.2 1 <1> -0.3398 8 O8 2.3775 3.1020 -1.7624 O.3 1 <1> -0.3712 9 C9 1.7130 1.1349 0.8252 C.2 1 <1> 0.2333 10 O10 1.6735 2.1741 1.4819 O.2 1 <1> -0.3283 11 C11 0.5989 0.1642 0.9082 C.2 1 <1> 0.0106 12 C12 -0.4560 0.4206 1.6938 C.2 1 <1> -0.0402 13 C13 -1.5701 -0.5501 1.7768 C.ar 1 <1> -0.0081 14 C14 -2.8936 -0.1079 1.6635 C.ar 1 <1> -0.0121 15 C15 -3.9476 -1.0261 1.7420 C.ar 1 <1> 0.1017 16 C16 -3.6780 -2.3864 1.9338 C.ar 1 <1> 0.0985 17 C17 -2.3545 -2.8286 2.0471 C.ar 1 <1> -0.0192 18 C18 -1.3006 -1.9104 1.9686 C.ar 1 <1> -0.0388 19 O19 -4.7093 -3.2849 2.0106 O.3 1 <1> -0.3701 20 O20 -5.2427 -0.5934 1.6311 O.3 1 <1> -0.3579 21 C21 -5.7737 0.2132 2.6857 C.3 1 <1> 0.0324 22 H22 2.8590 -0.0169 -0.3827 H 1 <1> 0.1995 23 H23 5.1721 3.8063 -2.0491 H 1 <1> 0.0355 24 H24 4.4834 4.7835 -0.7016 H 1 <1> 0.0355 25 H25 6.6535 2.8236 -0.5795 H 1 <1> 0.0387 26 H26 5.9649 3.8009 0.7680 H 1 <1> 0.0387 27 H27 1.7511 2.4111 -1.5815 H 1 <1> 0.1973 28 H28 0.6364 -0.7584 0.3309 H 1 <1> 0.0717 29 H29 -0.4935 1.3432 2.2711 H 1 <1> 0.0652 30 H30 -3.1023 0.9454 1.5150 H 1 <1> 0.0720 31 H31 -2.1458 -3.8819 2.1956 H 1 <1> 0.0714 32 H32 -0.2758 -2.2528 2.0563 H 1 <1> 0.0697 33 H33 -5.5323 -2.8201 1.9149 H 1 <1> 0.1956 34 H34 -6.8149 0.4753 2.4466 H 1 <1> 0.0491 35 H35 -5.7537 -0.3464 3.6324 H 1 <1> 0.0491 36 H36 -5.1853 1.1373 2.7838 H 1 <1> 0.0491 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 5 6 1 6 6 2 1 7 6 7 2 8 3 8 1 9 1 9 1 10 9 10 2 11 9 11 1 12 11 12 2 13 12 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 13 ar 20 16 19 1 21 15 20 1 22 20 21 1 23 1 22 1 24 4 23 1 25 4 24 1 26 5 25 1 27 5 26 1 28 8 27 1 29 11 28 1 30 12 29 1 31 14 30 1 32 17 31 1 33 18 32 1 34 19 33 1 35 21 34 1 36 21 35 1 37 21 36 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 14 16 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:21 2004 @MOLECULE 14 16 1 26 28 1 0 0 SMALL GASTEIGER @ATOM 1 O1 1.7954 0.9067 -0.9845 O.3 1 <1> -0.3602 2 C2 3.0690 0.9876 -0.3393 C.3 1 <1> 0.0429 3 C3 3.6011 -0.4192 -0.0090 C.3 1 <1> -0.0277 4 C4 2.6046 -1.1573 0.9042 C.3 1 <1> -0.0223 5 C5 1.1594 -0.8052 0.6447 C.ar 1 <1> -0.0160 6 C6 0.8558 0.2009 -0.2803 C.ar 1 <1> 0.0769 7 C7 -0.4789 0.5399 -0.5329 C.ar 1 <1> 0.0147 8 C8 -1.5099 -0.1271 0.1395 C.ar 1 <1> -0.0099 9 C9 -1.2063 -1.1332 1.0645 C.ar 1 <1> -0.0491 10 C10 0.1283 -1.4722 1.3171 C.ar 1 <1> -0.0516 11 C11 -2.8445 0.2120 -0.1131 C.ar 1 <1> -0.0495 12 C12 -3.1481 1.2180 -1.0381 C.ar 1 <1> -0.0569 13 C13 -2.1171 1.8851 -1.7105 C.ar 1 <1> -0.0569 14 C14 -0.7825 1.5460 -1.4579 C.ar 1 <1> -0.0473 15 H15 3.7878 1.4867 -1.0058 H 1 <1> 0.0526 16 H16 2.9709 1.5543 0.5983 H 1 <1> 0.0526 17 H17 3.7246 -0.9963 -0.9372 H 1 <1> 0.0288 18 H18 4.5658 -0.3376 0.5131 H 1 <1> 0.0288 19 H19 2.7191 -2.2402 0.7490 H 1 <1> 0.0318 20 H20 2.8293 -0.9025 1.9504 H 1 <1> 0.0318 21 H21 -2.0046 -1.6497 1.5851 H 1 <1> 0.0647 22 H22 0.3634 -2.2512 2.0333 H 1 <1> 0.0644 23 H23 -3.6428 -0.3044 0.4076 H 1 <1> 0.0647 24 H24 -4.1815 1.4805 -1.2337 H 1 <1> 0.0641 25 H25 -2.3522 2.6641 -2.4267 H 1 <1> 0.0641 26 H26 0.0158 2.0624 -1.9785 H 1 <1> 0.0648 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 1 1 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 5 ar 12 8 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 7 ar 17 2 15 1 18 2 16 1 19 3 17 1 20 3 18 1 21 4 19 1 22 4 20 1 23 9 21 1 24 10 22 1 25 11 23 1 26 12 24 1 27 13 25 1 28 14 26 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 39 41 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:21 2004 @MOLECULE 39 41 1 63 65 1 0 0 SMALL GASTEIGER @ATOM 1 N1 2.2934 -0.1742 -0.8366 N.am 1 <1> -0.2736 2 C2 1.4351 -0.9899 -1.7078 C.3 1 <1> 0.1221 3 C3 0.0683 -0.3892 -1.4821 C.2 1 <1> 0.2411 4 N4 0.2391 0.5985 -0.6079 N.am 1 <1> -0.1911 5 C5 1.5112 0.7206 -0.2396 C.2 1 <1> 0.2999 6 O6 1.9236 1.5764 0.5728 O.2 1 <1> -0.3232 7 C7 -0.8480 1.4529 -0.1086 C.3 1 <1> 0.1227 8 C8 -1.0257 2.6332 -1.0335 C.2 1 <1> 0.2188 9 O9 -0.2207 2.8288 -1.9426 O.2 1 <1> -0.3361 10 N10 -2.0526 3.4614 -0.8649 N.am 1 <1> -0.2847 11 C11 -3.0436 3.1986 0.1885 C.3 1 <1> 0.1187 12 C12 -2.5712 3.8249 1.4998 C.3 1 <1> 0.0157 13 C13 -3.5699 3.5214 2.5910 C.2 1 <1> 0.0462 14 O14 -4.3449 2.5876 2.4661 O.co2 1 <1> -0.5463 15 O15 -3.6042 4.2665 3.6801 O.co2 1 <1> -0.5463 16 C16 -4.3707 3.8003 -0.2073 C.2 1 <1> 0.2191 17 O17 -4.4525 5.0033 -0.4504 O.2 1 <1> -0.3360 18 N18 -5.4512 3.0296 -0.2931 N.am 1 <1> -0.2866 19 C19 -6.7398 3.6125 -0.6940 C.3 1 <1> 0.0988 20 C20 -7.8108 2.5492 -0.6431 C.ar 1 <1> -0.0187 21 C21 -7.6871 1.3932 -1.4231 C.ar 1 <1> -0.0562 22 C22 -8.6801 0.4074 -1.3759 C.ar 1 <1> -0.0614 23 C23 -9.7967 0.5775 -0.5486 C.ar 1 <1> -0.0617 24 C24 -9.9203 1.7335 0.2314 C.ar 1 <1> -0.0614 25 C25 -8.9273 2.7193 0.1842 C.ar 1 <1> -0.0562 26 C26 -6.6326 4.1519 -2.1002 C.2 1 <1> 0.0725 27 O27 -5.7375 3.7671 -2.8346 O.co2 1 <1> -0.5437 28 O28 -7.5072 5.0398 -2.5350 O.co2 1 <1> -0.5437 29 O29 -0.9893 -0.7420 -2.0017 O.2 1 <1> -0.3284 30 C30 1.8628 -0.9113 -3.1726 C.3 1 <1> 0.0024 31 C31 3.2377 -1.5157 -3.3287 C.ar 1 <1> -0.0522 32 C32 4.3745 -0.7047 -3.2276 C.ar 1 <1> -0.0640 33 C33 5.6492 -1.2651 -3.3723 C.ar 1 <1> -0.0414 34 C34 5.7873 -2.6364 -3.6181 C.ar 1 <1> 0.0496 35 C35 4.6506 -3.4474 -3.7191 C.ar 1 <1> -0.0414 36 C36 3.3758 -2.8870 -3.5744 C.ar 1 <1> -0.0640 37 N37 7.0757 -3.2028 -3.7643 N.pl3 1 <1> -0.2841 38 C38 8.1693 -2.5294 -3.3169 C.2 1 <1> 0.0862 39 N39 9.3796 -2.9652 -3.6130 N.2 1 <1> -0.3155 40 H40 3.2811 -0.2736 -0.7154 H 1 <1> 0.1759 41 H41 1.4563 -2.0469 -1.4043 H 1 <1> 0.0669 42 H42 -1.7871 0.8811 -0.0766 H 1 <1> 0.0662 43 H43 -0.5997 1.8229 0.8971 H 1 <1> 0.0662 44 H44 -2.1506 4.2629 -1.4548 H 1 <1> 0.1797 45 H45 -3.1724 2.1139 0.3178 H 1 <1> 0.0666 46 H46 -1.5951 3.4046 1.7836 H 1 <1> 0.0337 47 H47 -2.4905 4.9158 1.3844 H 1 <1> 0.0337 48 H48 -5.3870 2.0536 -0.0849 H 1 <1> 0.1796 49 H49 -7.0021 4.4395 -0.0178 H 1 <1> 0.0646 50 H50 -6.8225 1.2614 -2.0636 H 1 <1> 0.0621 51 H51 -8.5844 -0.4876 -1.9799 H 1 <1> 0.0618 52 H52 -10.5655 -0.1858 -0.5120 H 1 <1> 0.0618 53 H53 -10.7849 1.8653 0.8719 H 1 <1> 0.0618 54 H54 -9.0230 3.6143 0.7882 H 1 <1> 0.0621 55 H55 1.1539 -1.4728 -3.7988 H 1 <1> 0.0336 56 H56 1.8972 0.1397 -3.4952 H 1 <1> 0.0336 57 H57 4.2676 0.3571 -3.0373 H 1 <1> 0.0578 58 H58 6.5294 -0.6372 -3.2940 H 1 <1> 0.0600 59 H59 4.7575 -4.5092 -3.9093 H 1 <1> 0.0600 60 H60 2.4957 -3.5149 -3.6526 H 1 <1> 0.0578 61 H61 7.1853 -4.1251 -4.2096 H 1 <1> 0.1949 62 H62 8.0465 -1.6306 -2.7144 H 1 <1> 0.1071 63 H63 10.1901 -2.4661 -3.2814 H 1 <1> 0.1567 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 1 1 6 5 6 2 7 4 7 1 8 7 8 1 9 8 9 2 10 8 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 13 15 1 16 11 16 1 17 16 17 2 18 16 18 1 19 18 19 1 20 19 20 1 21 20 21 ar 22 21 22 ar 23 22 23 ar 24 23 24 ar 25 24 25 ar 26 25 20 ar 27 19 26 1 28 26 27 1 29 26 28 1 30 3 29 2 31 2 30 1 32 30 31 1 33 31 32 ar 34 32 33 ar 35 33 34 ar 36 34 35 ar 37 35 36 ar 38 36 31 ar 39 34 37 1 40 37 38 1 41 38 39 2 42 1 40 1 43 2 41 1 44 7 42 1 45 7 43 1 46 10 44 1 47 11 45 1 48 12 46 1 49 12 47 1 50 18 48 1 51 19 49 1 52 21 50 1 53 22 51 1 54 23 52 1 55 24 53 1 56 25 54 1 57 30 55 1 58 30 56 1 59 32 57 1 60 33 58 1 61 35 59 1 62 36 60 1 63 37 61 1 64 38 62 1 65 39 63 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 24 25 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:21 2004 @MOLECULE 24 25 1 42 43 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -1.0819 -1.5627 1.8741 S.o2 1 <1> 0.0186 2 O2 -1.5623 -0.2169 1.9282 O.2 1 <1> -0.2042 3 O3 -0.4137 -1.8799 3.0980 O.2 1 <1> -0.2042 4 N4 0.0366 -1.7296 0.5386 N.am 1 <1> -0.2063 5 C5 1.1920 -0.8466 0.7539 C.3 1 <1> 0.1190 6 C6 2.4567 -1.6961 0.9785 C.3 1 <1> 0.1112 7 C7 3.7109 -0.8766 0.6218 C.3 1 <1> 0.0881 8 O8 3.6594 -0.4425 -0.7397 O.3 1 <1> -0.3497 9 C9 2.5291 0.2626 -1.0594 C.ar 1 <1> 0.0780 10 C10 1.3050 0.1286 -0.3934 C.ar 1 <1> 0.0207 11 C11 0.2031 0.8942 -0.7932 C.ar 1 <1> -0.0231 12 C12 0.3254 1.7937 -1.8590 C.ar 1 <1> 0.0748 13 C13 1.5495 1.9276 -2.5250 C.ar 1 <1> -0.0287 14 C14 2.6513 1.1621 -2.1252 C.ar 1 <1> -0.0234 15 C15 -0.8159 2.5866 -2.2730 C.1 1 <1> 0.1031 16 N16 -1.7288 3.2209 -2.6043 N.1 1 <1> -0.2374 17 C17 4.9643 -1.7181 0.8443 C.3 1 <1> -0.0361 18 C18 3.8271 0.3293 1.5496 C.3 1 <1> -0.0361 19 O19 2.5242 -2.0846 2.3531 O.3 1 <1> -0.3864 20 C20 0.4945 -3.1239 0.4543 C.3 1 <1> 0.0397 21 C21 -2.4764 -2.6921 1.6378 C.3 1 <1> 0.0841 22 C22 -3.4767 -2.5104 2.7759 C.3 1 <1> -0.0418 23 H23 0.9466 -0.3087 1.6673 H 1 <1> 0.0671 24 H24 2.4129 -2.5780 0.3429 H 1 <1> 0.0648 25 H25 -0.7447 0.7905 -0.2775 H 1 <1> 0.0691 26 H26 1.6442 2.6240 -3.3503 H 1 <1> 0.0688 27 H27 3.5991 1.2658 -2.6409 H 1 <1> 0.0694 28 H28 5.8491 -1.1182 0.5851 H 1 <1> 0.0255 29 H29 5.0320 -2.0183 1.9003 H 1 <1> 0.0255 30 H30 4.9359 -2.6105 0.2018 H 1 <1> 0.0255 31 H31 4.7268 0.9024 1.2811 H 1 <1> 0.0255 32 H32 2.9441 0.9755 1.4372 H 1 <1> 0.0255 33 H33 3.9151 -0.0074 2.5931 H 1 <1> 0.0255 34 H34 1.7495 -2.5898 2.5701 H 1 <1> 0.2100 35 H35 1.1966 -3.2200 -0.3870 H 1 <1> 0.0514 36 H36 1.0092 -3.4066 1.3844 H 1 <1> 0.0514 37 H37 -0.3633 -3.7907 0.2829 H 1 <1> 0.0514 38 H38 -2.9781 -2.4709 0.6842 H 1 <1> 0.0545 39 H39 -2.1187 -3.7323 1.6410 H 1 <1> 0.0545 40 H40 -4.3203 -3.1999 2.6247 H 1 <1> 0.0248 41 H41 -2.9955 -2.7389 3.7383 H 1 <1> 0.0248 42 H42 -3.8549 -1.4775 2.7815 H 1 <1> 0.0248 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 1 5 5 23 1 6 5 6 1 7 6 24 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 ar 12 10 5 1 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 9 ar 18 12 15 1 19 15 16 3 20 7 17 1 21 7 18 1 22 6 19 1 23 4 20 1 24 1 21 1 25 21 22 1 26 11 25 1 27 13 26 1 28 14 27 1 29 17 28 1 30 17 29 1 31 17 30 1 32 18 31 1 33 18 32 1 34 18 33 1 35 19 34 1 36 20 35 1 37 20 36 1 38 20 37 1 39 21 38 1 40 21 39 1 41 22 40 1 42 22 41 1 43 22 42 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 24 26 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:21 2004 @MOLECULE 24 26 1 48 50 1 0 0 SMALL GASTEIGER @ATOM 1 O1 -6.0693 1.8064 -2.1098 O.3 1 <1> -0.3945 2 C2 -4.7488 1.7568 -1.5632 C.3 1 <1> 0.0496 3 C3 -4.2662 0.3074 -1.5281 C.3 1 <1> -0.0089 4 C4 -2.7584 0.2785 -1.2821 C.3 1 <1> -0.0338 5 C5 -2.4559 0.6808 0.1733 C.3 1 <1> -0.0490 6 C6 -0.9497 0.5906 0.4811 C.3 1 <1> -0.0442 7 C7 -0.3911 -0.8072 0.1555 C.3 1 <1> -0.0005 8 C8 -0.6936 -1.2095 -1.2999 C.3 1 <1> -0.0442 9 C9 -2.1998 -1.1192 -1.6077 C.3 1 <1> -0.0490 10 C10 1.0989 -0.8358 0.3987 C.2 1 <1> 0.0610 11 C11 1.5938 -1.6676 1.3253 C.2 1 <1> 0.1463 12 C12 3.0462 -1.7345 1.6024 C.2 1 <1> 0.2095 13 C13 3.9442 -0.8525 0.8239 C.ar 1 <1> 0.0534 14 C14 3.4353 0.0194 -0.1460 C.ar 1 <1> 0.0495 15 C15 4.3038 0.8447 -0.8703 C.ar 1 <1> -0.0418 16 C16 5.6813 0.7980 -0.6247 C.ar 1 <1> -0.0557 17 C17 6.1903 -0.0739 0.3452 C.ar 1 <1> -0.0557 18 C18 5.3217 -0.8992 1.0695 C.ar 1 <1> -0.0414 19 C19 1.9764 0.0557 -0.3924 C.2 1 <1> 0.1823 20 O20 1.5022 0.8121 -1.2385 O.2 1 <1> -0.3366 21 O21 3.4936 -2.5004 2.4544 O.2 1 <1> -0.3312 22 O22 0.7382 -2.4724 2.0304 O.3 1 <1> -0.3575 23 C23 -4.5769 -0.3646 -2.8624 C.3 1 <1> -0.0575 24 C24 -4.9794 -0.4390 -0.4043 C.3 1 <1> -0.0575 25 H25 -6.3626 2.7098 -2.1285 H 1 <1> 0.2094 26 H26 -4.0631 2.3452 -2.1905 H 1 <1> 0.0562 27 H27 -4.7543 2.1551 -0.5379 H 1 <1> 0.0562 28 H28 -2.2707 0.9976 -1.9566 H 1 <1> 0.0307 29 H29 -2.7825 1.7179 0.3398 H 1 <1> 0.0268 30 H30 -2.9907 0.0048 0.8566 H 1 <1> 0.0268 31 H31 -0.4088 1.3306 -0.1269 H 1 <1> 0.0272 32 H32 -0.7839 0.7901 1.5500 H 1 <1> 0.0272 33 H33 -0.8584 -1.5403 0.8293 H 1 <1> 0.0369 34 H34 -0.1587 -0.5336 -1.9832 H 1 <1> 0.0272 35 H35 -0.3670 -2.2466 -1.4664 H 1 <1> 0.0272 36 H36 -2.3656 -1.3187 -2.6766 H 1 <1> 0.0268 37 H37 -2.7407 -1.8593 -0.9997 H 1 <1> 0.0268 38 H38 3.9097 1.5198 -1.6212 H 1 <1> 0.0655 39 H39 6.3538 1.4370 -1.1855 H 1 <1> 0.0645 40 H40 7.2569 -0.1100 0.5354 H 1 <1> 0.0645 41 H41 5.7158 -1.5744 1.8205 H 1 <1> 0.0656 42 H42 -0.1508 -2.3110 1.7369 H 1 <1> 0.2000 43 H43 -5.6635 -0.3395 -3.0316 H 1 <1> 0.0236 44 H44 -4.0747 0.1739 -3.6795 H 1 <1> 0.0236 45 H45 -4.2418 -1.4121 -2.8419 H 1 <1> 0.0236 46 H46 -4.7503 0.0515 0.5532 H 1 <1> 0.0236 47 H47 -6.0668 -0.4139 -0.5684 H 1 <1> 0.0236 48 H48 -4.6299 -1.4812 -0.3654 H 1 <1> 0.0236 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 4 1 10 7 10 1 11 10 11 2 12 11 12 1 13 12 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 13 ar 20 14 19 1 21 19 10 1 22 19 20 2 23 12 21 2 24 11 22 1 25 3 23 1 26 3 24 1 27 1 25 1 28 2 26 1 29 2 27 1 30 4 28 1 31 5 29 1 32 5 30 1 33 6 31 1 34 6 32 1 35 7 33 1 36 8 34 1 37 8 35 1 38 9 36 1 39 9 37 1 40 15 38 1 41 16 39 1 42 17 40 1 43 18 41 1 44 22 42 1 45 23 43 1 46 23 44 1 47 23 45 1 48 24 46 1 49 24 47 1 50 24 48 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 14 14 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:21 2004 @MOLECULE 14 14 1 29 29 1 0 0 SMALL GASTEIGER @ATOM 1 BR1 3.4724 0.1573 0.0029 Br 1 <1> -0.0269 2 C2 1.6152 0.0826 0.3968 C.ar 1 <1> 0.0629 3 C3 1.1530 -0.7277 1.4407 C.ar 1 <1> 0.0881 4 C4 -0.2155 -0.7827 1.7309 C.ar 1 <1> -0.0170 5 C5 -1.1218 -0.0273 0.9772 C.ar 1 <1> -0.0022 6 C6 -0.6596 0.7830 -0.0666 C.ar 1 <1> 0.0775 7 C7 0.7089 0.8380 -0.3569 C.ar 1 <1> -0.0063 8 O8 -1.5465 1.5222 -0.8041 O.3 1 <1> -0.3607 9 C9 -1.0328 2.3027 -1.8867 C.3 1 <1> 0.0321 10 C10 -2.5978 -0.0867 1.2903 C.3 1 <1> 0.0185 11 C11 -3.2373 -1.2370 0.5140 C.3 1 <1> -0.0305 12 N12 -4.6824 -1.2652 0.7818 N.4 1 <1> 0.2188 13 O13 2.0399 -1.4669 2.1782 O.3 1 <1> -0.3598 14 C14 3.4275 -1.3799 1.8438 C.3 1 <1> 0.0321 15 H15 -0.5734 -1.4102 2.5392 H 1 <1> 0.0707 16 H16 1.0667 1.4654 -1.1652 H 1 <1> 0.0715 17 H17 -1.8654 2.8319 -2.3733 H 1 <1> 0.0491 18 H18 -0.3117 3.0416 -1.5073 H 1 <1> 0.0491 19 H19 -0.5456 1.6473 -2.6236 H 1 <1> 0.0491 20 H20 -2.7441 -0.2590 2.3668 H 1 <1> 0.0374 21 H21 -3.0805 0.8557 0.9923 H 1 <1> 0.0374 22 H22 -3.0779 -1.0931 -0.5648 H 1 <1> 0.0817 23 H23 -2.7973 -2.1930 0.8339 H 1 <1> 0.0817 24 H24 -5.0968 -2.0260 0.2666 H 1 <1> 0.1994 25 H25 -4.8469 -1.4073 1.7661 H 1 <1> 0.1994 26 H26 -5.1041 -0.3993 0.4844 H 1 <1> 0.1994 27 H27 4.0010 -2.0273 2.5235 H 1 <1> 0.0491 28 H28 3.5859 -1.7175 0.8090 H 1 <1> 0.0491 29 H29 3.7765 -0.3430 1.9575 H 1 <1> 0.0491 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 5 10 1 11 10 11 1 12 11 12 1 13 3 13 1 14 13 14 1 15 4 15 1 16 7 16 1 17 9 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 11 22 1 23 11 23 1 24 12 24 1 25 12 25 1 26 12 26 1 27 14 27 1 28 14 28 1 29 14 29 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 30 33 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:21 2004 @MOLECULE 30 33 1 56 59 1 0 0 SMALL GASTEIGER @ATOM 1 O1 4.6323 2.0987 -1.1419 O.3 1 <1> -0.3471 2 C2 5.4081 1.0215 -1.6738 C.3 1 <1> 0.0614 3 C3 4.9324 0.6585 -3.0928 C.3 1 <1> -0.0212 4 C4 3.4453 0.2596 -3.0630 C.3 1 <1> -0.0140 5 C5 2.6327 1.0017 -2.0291 C.ar 1 <1> 0.0280 6 C6 3.2818 1.8684 -1.1417 C.ar 1 <1> 0.0914 7 C7 2.5437 2.5642 -0.1769 C.ar 1 <1> 0.0128 8 C8 1.1563 2.3934 -0.0994 C.ar 1 <1> 0.1008 9 C9 0.5071 1.5267 -0.9868 C.ar 1 <1> 0.1046 10 C10 1.2453 0.8308 -1.9516 C.ar 1 <1> 0.1016 11 O11 0.6100 -0.0173 -2.8200 O.3 1 <1> -0.3674 12 C12 -0.9602 1.3588 -0.8899 C.2 1 <1> 0.1977 13 C13 -1.6705 2.1283 0.1559 C.ar 1 <1> 0.0836 14 C14 -0.9347 2.9710 0.9976 C.ar 1 <1> 0.0989 15 C15 -1.5864 3.7081 1.9936 C.ar 1 <1> 0.0144 16 C16 -2.9738 3.6026 2.1478 C.ar 1 <1> 0.1093 17 C17 -3.7096 2.7600 1.3060 C.ar 1 <1> 0.1141 18 C18 -3.0580 2.0228 0.3101 C.ar 1 <1> 0.0225 19 C19 -3.8516 1.1140 -0.5978 C.3 1 <1> 0.0010 20 C20 -3.4928 -0.3240 -0.3091 C.2 1 <1> -0.0795 21 C21 -3.9785 -1.3042 -1.0831 C.2 1 <1> -0.0792 22 C22 -3.6197 -2.7422 -0.7944 C.3 1 <1> -0.0440 23 C23 -4.8847 -0.9706 -2.2439 C.3 1 <1> -0.0440 24 O24 -5.0674 2.6568 1.4569 O.3 1 <1> -0.3541 25 C25 -5.8921 3.6129 0.7857 C.3 1 <1> 0.0333 26 O26 -3.6115 4.3240 3.1224 O.3 1 <1> -0.3667 27 O27 0.4466 3.0981 0.8702 O.3 1 <1> -0.3202 28 O28 -1.5672 0.6069 -1.6509 O.2 1 <1> -0.3328 29 C29 6.8817 1.4169 -1.7029 C.3 1 <1> -0.0384 30 C30 5.3033 -0.1969 -0.7610 C.3 1 <1> -0.0384 31 H31 5.0525 1.5266 -3.7576 H 1 <1> 0.0294 32 H32 5.5187 -0.1902 -3.4746 H 1 <1> 0.0294 33 H33 3.0042 0.4678 -4.0489 H 1 <1> 0.0331 34 H34 3.3725 -0.8148 -2.8389 H 1 <1> 0.0331 35 H35 3.0464 3.2352 0.5102 H 1 <1> 0.0778 36 H36 -0.3208 -0.0143 -2.6299 H 1 <1> 0.1968 37 H37 -1.0167 4.3605 2.6454 H 1 <1> 0.0779 38 H38 -4.9277 1.2552 -0.4189 H 1 <1> 0.0373 39 H39 -3.6137 1.3362 -1.6485 H 1 <1> 0.0373 40 H40 -2.8393 -0.5646 0.5281 H 1 <1> 0.0576 41 H41 -4.1126 -3.3898 -1.5344 H 1 <1> 0.0274 42 H42 -2.5307 -2.8791 -0.8676 H 1 <1> 0.0274 43 H43 -3.9658 -3.0204 0.2119 H 1 <1> 0.0274 44 H44 -5.0246 0.1196 -2.2872 H 1 <1> 0.0274 45 H45 -4.4289 -1.3108 -3.1854 H 1 <1> 0.0274 46 H46 -5.8640 -1.4521 -2.1057 H 1 <1> 0.0274 47 H47 -6.9471 3.3938 1.0070 H 1 <1> 0.0493 48 H48 -5.6550 4.6270 1.1398 H 1 <1> 0.0493 49 H49 -5.7331 3.5483 -0.3008 H 1 <1> 0.0493 50 H50 -2.9689 4.8380 3.5971 H 1 <1> 0.1968 51 H51 7.4685 0.5819 -2.1133 H 1 <1> 0.0254 52 H52 7.0204 2.3007 -2.3429 H 1 <1> 0.0254 53 H53 7.2321 1.6336 -0.6830 H 1 <1> 0.0254 54 H54 5.9050 -1.0145 -1.1846 H 1 <1> 0.0254 55 H55 5.6881 0.0498 0.2395 H 1 <1> 0.0254 56 H56 4.2553 -0.5232 -0.6898 H 1 <1> 0.0254 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 1 1 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 5 ar 12 10 11 1 13 9 12 1 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 13 ar 21 18 19 1 22 19 20 1 23 20 21 2 24 21 22 1 25 21 23 1 26 17 24 1 27 24 25 1 28 16 26 1 29 14 27 1 30 27 8 1 31 12 28 2 32 2 29 1 33 2 30 1 34 3 31 1 35 3 32 1 36 4 33 1 37 4 34 1 38 7 35 1 39 11 36 1 40 15 37 1 41 19 38 1 42 19 39 1 43 20 40 1 44 22 41 1 45 22 42 1 46 22 43 1 47 23 44 1 48 23 45 1 49 23 46 1 50 25 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 29 51 1 55 29 52 1 56 29 53 1 57 30 54 1 58 30 55 1 59 30 56 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 28 31 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:21 2004 @MOLECULE 28 31 1 46 49 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -5.0950 0.0138 3.0893 S.3 1 <1> -0.0475 2 C2 -6.0362 -0.9414 1.8587 C.3 1 <1> 0.1004 3 C3 -7.4275 -0.3901 2.0600 C.2 1 <1> 0.2317 4 N4 -7.5451 0.5484 2.9949 N.am 1 <1> -0.2106 5 C5 -6.4783 0.9447 3.6833 C.2 1 <1> 0.2783 6 O6 -6.4569 1.7989 4.5681 O.2 1 <1> -0.3118 7 O7 -8.3894 -0.7835 1.4021 O.2 1 <1> -0.3283 8 C8 -5.5236 -0.7225 0.4360 C.3 1 <1> -0.0032 9 C9 -4.1218 -1.2708 0.3161 C.ar 1 <1> -0.0387 10 C10 -3.9205 -2.5954 -0.0898 C.ar 1 <1> -0.0494 11 C11 -2.6208 -3.1037 -0.2009 C.ar 1 <1> -0.0279 12 C12 -1.5223 -2.2874 0.0938 C.ar 1 <1> 0.0686 13 C13 -1.7236 -0.9627 0.4997 C.ar 1 <1> -0.0279 14 C14 -3.0233 -0.4544 0.6108 C.ar 1 <1> -0.0494 15 O15 -0.2505 -2.7848 -0.0150 O.3 1 <1> -0.3593 16 C16 0.8397 -1.9158 0.3032 C.3 1 <1> 0.0502 17 C17 2.1582 -2.6685 0.1305 C.3 1 <1> 0.0175 18 C18 3.3072 -1.7644 0.5079 C.2 1 <1> 0.0636 19 N19 3.9639 -0.8692 -0.3450 N.2 1 <1> -0.2467 20 C20 4.9124 -0.2536 0.3360 C.2 1 <1> 0.1569 21 O21 4.8960 -0.7316 1.6444 O.3 1 <1> -0.3013 22 C22 3.8767 -1.6783 1.7178 C.2 1 <1> 0.0706 23 C23 5.8366 0.7708 -0.1996 C.ar 1 <1> 0.0297 24 C24 7.0390 0.3822 -0.8022 C.ar 1 <1> -0.0457 25 C25 7.9132 1.3512 -1.3089 C.ar 1 <1> -0.0583 26 C26 7.5850 2.7088 -1.2129 C.ar 1 <1> -0.0592 27 C27 6.3826 3.0974 -0.6103 C.ar 1 <1> -0.0583 28 C28 5.5083 2.1284 -0.1037 C.ar 1 <1> -0.0457 29 H29 -5.9970 -2.0197 2.0723 H 1 <1> 0.0533 30 H30 -8.4385 0.9574 3.1809 H 1 <1> 0.2128 31 H31 -6.1735 -1.2474 -0.2795 H 1 <1> 0.0335 32 H32 -5.5058 0.3533 0.2073 H 1 <1> 0.0335 33 H33 -4.7710 -3.2275 -0.3181 H 1 <1> 0.0659 34 H34 -2.4650 -4.1294 -0.5151 H 1 <1> 0.0678 35 H35 -0.8731 -0.3306 0.7280 H 1 <1> 0.0678 36 H36 -3.1791 0.5713 0.9250 H 1 <1> 0.0659 37 H37 0.8342 -1.0477 -0.3723 H 1 <1> 0.0532 38 H38 0.7560 -1.5792 1.3471 H 1 <1> 0.0532 39 H39 2.1713 -3.5528 0.7846 H 1 <1> 0.0374 40 H40 2.2773 -2.9764 -0.9188 H 1 <1> 0.0374 41 H41 3.5930 -2.2475 2.6018 H 1 <1> 0.1023 42 H42 7.2931 -0.6690 -0.8765 H 1 <1> 0.0641 43 H43 8.8442 1.0503 -1.7756 H 1 <1> 0.0632 44 H44 8.2619 3.4591 -1.6052 H 1 <1> 0.0631 45 H45 6.1285 4.1486 -0.5360 H 1 <1> 0.0632 46 H46 4.5772 2.4293 0.3628 H 1 <1> 0.0641 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 1 1 6 5 6 2 7 3 7 2 8 2 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 9 ar 16 12 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 2 22 20 21 1 23 21 22 1 24 22 18 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 23 ar 32 2 29 1 33 4 30 1 34 8 31 1 35 8 32 1 36 10 33 1 37 11 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 16 38 1 42 17 39 1 43 17 40 1 44 22 41 1 45 24 42 1 46 25 43 1 47 26 44 1 48 27 45 1 49 28 46 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 19 21 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:21 2004 @MOLECULE 19 21 1 29 31 1 0 0 SMALL GASTEIGER @ATOM 1 N1 3.4697 0.0665 1.3001 N.am 1 <1> -0.2216 2 C2 4.2799 -0.6027 0.4848 C.2 1 <1> 0.2168 3 C3 3.8757 -0.7598 -0.9616 C.3 1 <1> 0.0342 4 C4 2.3517 -0.6674 -1.1628 C.3 1 <1> -0.0059 5 C5 1.7772 0.5563 -0.4252 C.3 1 <1> 0.1420 6 C6 2.3082 0.6332 0.9863 C.2 1 <1> 0.2453 7 O7 1.6625 1.2235 1.8510 O.2 1 <1> -0.3271 8 N8 0.3090 0.4874 -0.4062 N.am 1 <1> -0.1898 9 C9 -0.4834 1.2433 -1.1610 C.2 1 <1> 0.2504 10 C10 -1.8885 0.8869 -0.8627 C.ar 1 <1> 0.0606 11 C11 -1.8300 -0.1189 0.1094 C.ar 1 <1> 0.0606 12 C12 -3.0118 -0.6779 0.6103 C.ar 1 <1> -0.0446 13 C13 -4.2521 -0.2310 0.1392 C.ar 1 <1> -0.0587 14 C14 -4.3106 0.7747 -0.8329 C.ar 1 <1> -0.0587 15 C15 -3.1288 1.3337 -1.3339 C.ar 1 <1> -0.0446 16 C16 -0.3894 -0.3385 0.3678 C.2 1 <1> 0.2504 17 O17 0.0825 -1.1483 1.1643 O.2 1 <1> -0.3262 18 O18 -0.1119 2.0932 -1.9688 O.2 1 <1> -0.3262 19 O19 5.3338 -1.0825 0.8994 O.2 1 <1> -0.3300 20 H20 3.7657 0.1528 2.2514 H 1 <1> 0.2098 21 H21 4.3477 0.0371 -1.5550 H 1 <1> 0.0385 22 H22 4.2091 -1.7438 -1.3228 H 1 <1> 0.0385 23 H23 2.1282 -0.5666 -2.2351 H 1 <1> 0.0304 24 H24 1.8729 -1.5736 -0.7634 H 1 <1> 0.0304 25 H25 2.0681 1.4686 -0.9665 H 1 <1> 0.0717 26 H26 -2.9665 -1.4567 1.3629 H 1 <1> 0.0639 27 H27 -5.1672 -0.6637 0.5272 H 1 <1> 0.0629 28 H28 -5.2710 1.1206 -1.1977 H 1 <1> 0.0629 29 H29 -3.1741 2.1124 -2.0866 H 1 <1> 0.0639 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 6 7 2 8 5 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 10 ar 17 11 16 1 18 16 8 1 19 16 17 2 20 9 18 2 21 2 19 2 22 1 20 1 23 3 21 1 24 3 22 1 25 4 23 1 26 4 24 1 27 5 25 1 28 12 26 1 29 13 27 1 30 14 28 1 31 15 29 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 28 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:21 2004 @MOLECULE 26 28 1 48 50 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.1613 -0.3014 -0.0961 N.am 1 <1> -0.1950 2 N2 1.5935 -0.1608 -0.2734 N.2 1 <1> -0.2133 3 C3 2.4066 0.2005 0.7017 C.2 1 <1> 0.0354 4 C4 3.8592 0.3235 0.4466 C.ar 1 <1> 0.0337 5 C5 4.6060 1.3043 1.1102 C.ar 1 <1> 0.0011 6 C6 5.9801 1.4206 0.8689 C.ar 1 <1> -0.0101 7 C7 6.6075 0.5560 -0.0360 C.ar 1 <1> -0.0465 8 C8 5.8608 -0.4248 -0.6997 C.ar 1 <1> -0.0290 9 C9 4.4867 -0.5411 -0.4584 C.ar 1 <1> 0.0734 10 O10 3.7560 -1.5009 -1.1077 O.3 1 <1> -0.3751 11 C11 6.7268 2.4014 1.5325 C.ar 1 <1> -0.0486 12 C12 6.0994 3.2660 2.4374 C.ar 1 <1> -0.0561 13 C13 4.7252 3.1497 2.6787 C.ar 1 <1> -0.0561 14 C14 3.9785 2.1689 2.0151 C.ar 1 <1> -0.0478 15 C15 -0.5978 -0.7062 -1.1104 C.2 1 <1> 0.2605 16 O16 -0.0782 -1.0221 -2.1796 O.2 1 <1> -0.3212 17 C17 -2.0677 -0.7765 -0.9527 C.ar 1 <1> 0.0494 18 C18 -2.6684 -0.3131 0.2239 C.ar 1 <1> -0.0455 19 C19 -4.0588 -0.3796 0.3731 C.ar 1 <1> -0.0559 20 C20 -4.8485 -0.9095 -0.6542 C.ar 1 <1> -0.0407 21 C21 -4.2478 -1.3729 -1.8308 C.ar 1 <1> -0.0559 22 C22 -2.8574 -1.3064 -1.9801 C.ar 1 <1> -0.0455 23 C23 -6.3482 -0.9813 -0.4933 C.3 1 <1> -0.0123 24 C24 -6.7131 -2.2132 0.3301 C.3 1 <1> -0.0560 25 C25 -6.8437 0.2730 0.2209 C.3 1 <1> -0.0560 26 C26 -7.0034 -1.0761 -1.8682 C.3 1 <1> -0.0560 27 H27 -0.2557 -0.0940 0.7888 H 1 <1> 0.2284 28 H28 2.0085 0.4081 1.6939 H 1 <1> 0.0888 29 H29 7.6715 0.6460 -0.2228 H 1 <1> 0.0652 30 H30 6.3466 -1.0942 -1.4004 H 1 <1> 0.0668 31 H31 4.3324 -1.9948 -1.6789 H 1 <1> 0.1941 32 H32 7.7908 2.4914 1.3457 H 1 <1> 0.0651 33 H33 6.6776 4.0255 2.9512 H 1 <1> 0.0645 34 H34 4.2394 3.8191 3.3794 H 1 <1> 0.0645 35 H35 2.9145 2.0789 2.2019 H 1 <1> 0.0652 36 H36 -2.0569 0.0972 1.0194 H 1 <1> 0.0634 37 H37 -4.5239 -0.0208 1.2841 H 1 <1> 0.0627 38 H38 -4.8593 -1.7832 -2.6263 H 1 <1> 0.0627 39 H39 -2.3923 -1.6652 -2.8912 H 1 <1> 0.0634 40 H40 -7.8064 -2.2579 0.4425 H 1 <1> 0.0238 41 H41 -6.3683 -3.1230 -0.1831 H 1 <1> 0.0238 42 H42 -6.2530 -2.1478 1.3271 H 1 <1> 0.0238 43 H43 -6.5768 1.1557 -0.3788 H 1 <1> 0.0238 44 H44 -7.9372 0.2335 0.3330 H 1 <1> 0.0238 45 H45 -6.3680 0.3545 1.2093 H 1 <1> 0.0238 46 H46 -6.6411 -1.9822 -2.3759 H 1 <1> 0.0238 47 H47 -8.0962 -1.1392 -1.7594 H 1 <1> 0.0238 48 H48 -6.7368 -0.1963 -2.4722 H 1 <1> 0.0238 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 4 ar 10 9 10 1 11 6 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 5 ar 16 1 15 1 17 15 16 2 18 15 17 1 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 17 ar 25 20 23 1 26 23 24 1 27 23 25 1 28 23 26 1 29 1 27 1 30 3 28 1 31 7 29 1 32 8 30 1 33 10 31 1 34 11 32 1 35 12 33 1 36 13 34 1 37 14 35 1 38 18 36 1 39 19 37 1 40 21 38 1 41 22 39 1 42 24 40 1 43 24 41 1 44 24 42 1 45 25 43 1 46 25 44 1 47 25 45 1 48 26 46 1 49 26 47 1 50 26 48 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 32 32 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:21 2004 @MOLECULE 32 32 1 56 56 1 0 0 SMALL GASTEIGER @ATOM 1 I1 6.0490 2.6666 1.2881 I 1 <1> -0.1231 2 C2 4.7637 1.1793 0.5493 C.ar 1 <1> 0.0710 3 C3 5.1848 0.3449 -0.4930 C.ar 1 <1> 0.1137 4 C4 4.3280 -0.6467 -0.9856 C.ar 1 <1> 0.0557 5 C5 3.0501 -0.8039 -0.4358 C.ar 1 <1> 0.0884 6 C6 2.6290 0.0305 0.6065 C.ar 1 <1> 0.0555 7 C7 3.4858 1.0221 1.0990 C.ar 1 <1> 0.1114 8 N8 3.0602 1.8655 2.1525 N.am 1 <1> -0.2444 9 C9 2.4012 2.9883 1.8807 C.2 1 <1> 0.2113 10 O10 2.1465 3.2849 0.7145 O.2 1 <1> -0.3305 11 C11 1.9658 3.8989 3.0037 C.3 1 <1> 0.0192 12 I12 0.7121 -0.2052 1.4311 I 1 <1> -0.1249 13 C13 2.1443 -1.8521 -0.9566 C.2 1 <1> 0.2369 14 O14 2.5271 -3.0193 -1.0209 O.2 1 <1> -0.3306 15 N15 0.9164 -1.5321 -1.3549 N.am 1 <1> -0.2910 16 C16 -0.1037 -2.5797 -1.5060 C.3 1 <1> 0.0551 17 C17 -1.4007 -1.9572 -2.0211 C.3 1 <1> 0.1030 18 O18 -1.8350 -0.9410 -1.1135 O.3 1 <1> -0.3872 19 C19 -2.4762 -3.0372 -2.1291 C.3 1 <1> 0.1111 20 O20 -1.9979 -4.1058 -2.9501 O.3 1 <1> -0.3865 21 C21 -3.7366 -2.4401 -2.7533 C.3 1 <1> 0.1114 22 O22 -4.1732 -1.3249 -1.9719 O.3 1 <1> -0.3865 23 C23 -4.8378 -3.4989 -2.7894 C.3 1 <1> 0.1065 24 O24 -4.3131 -4.7140 -3.3309 O.3 1 <1> -0.3869 25 C25 -5.9893 -3.0066 -3.6649 C.3 1 <1> 0.0727 26 O26 -6.9191 -4.0728 -3.8735 O.3 1 <1> -0.3924 27 I27 4.9596 -1.8983 -2.5491 I 1 <1> -0.1249 28 N28 6.4764 0.5037 -1.0487 N.am 1 <1> -0.2332 29 C29 6.6870 1.4381 -2.1638 C.3 1 <1> 0.0343 30 C30 7.4999 -0.1924 -0.5620 C.2 1 <1> 0.2135 31 O31 7.3325 -0.9419 0.3988 O.2 1 <1> -0.3303 32 C32 8.8674 -0.0626 -1.1891 C.3 1 <1> 0.0194 33 H33 3.2549 1.6173 3.1014 H 1 <1> 0.2065 34 H34 1.4406 4.7666 2.5780 H 1 <1> 0.0348 35 H35 1.2825 3.3623 3.6783 H 1 <1> 0.0348 36 H36 2.8449 4.2514 3.5631 H 1 <1> 0.0348 37 H37 0.6871 -0.5788 -1.5516 H 1 <1> 0.1792 38 H38 0.2406 -3.3341 -2.2286 H 1 <1> 0.0540 39 H39 -0.2984 -3.0539 -0.5328 H 1 <1> 0.0540 40 H40 -1.2360 -1.5221 -3.0179 H 1 <1> 0.0640 41 H41 -2.6411 -0.5588 -1.4399 H 1 <1> 0.2100 42 H42 -2.7247 -3.4182 -1.1276 H 1 <1> 0.0647 43 H43 -2.6713 -4.7730 -3.0127 H 1 <1> 0.2100 44 H44 -3.5255 -2.1151 -3.7827 H 1 <1> 0.0647 45 H45 -4.9565 -0.9591 -2.3657 H 1 <1> 0.2100 46 H46 -5.2183 -3.6767 -1.7728 H 1 <1> 0.0643 47 H47 -5.0027 -5.3671 -3.3503 H 1 <1> 0.2100 48 H48 -6.5078 -2.1746 -3.1661 H 1 <1> 0.0584 49 H49 -5.6018 -2.6764 -4.6399 H 1 <1> 0.0584 50 H50 -7.6317 -3.7596 -4.4182 H 1 <1> 0.2095 51 H51 5.7281 1.9126 -2.4194 H 1 <1> 0.0519 52 H52 7.4051 2.2176 -1.8695 H 1 <1> 0.0519 53 H53 7.0631 0.8944 -3.0429 H 1 <1> 0.0519 54 H54 9.5721 -0.7120 -0.6490 H 1 <1> 0.0348 55 H55 8.8280 -0.3752 -2.2430 H 1 <1> 0.0348 56 H56 9.2147 0.9788 -1.1195 H 1 <1> 0.0348 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 6 12 1 13 5 13 1 14 13 14 2 15 13 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 17 19 1 20 19 20 1 21 19 21 1 22 21 22 1 23 21 23 1 24 23 24 1 25 23 25 1 26 25 26 1 27 4 27 1 28 3 28 1 29 28 29 1 30 28 30 1 31 30 31 2 32 30 32 1 33 8 33 1 34 11 34 1 35 11 35 1 36 11 36 1 37 15 37 1 38 16 38 1 39 16 39 1 40 17 40 1 41 18 41 1 42 19 42 1 43 20 43 1 44 21 44 1 45 22 45 1 46 23 46 1 47 24 47 1 48 25 48 1 49 25 49 1 50 26 50 1 51 29 51 1 52 29 52 1 53 29 53 1 54 32 54 1 55 32 55 1 56 32 56 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 23 25 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:21 2004 @MOLECULE 23 25 1 39 41 1 0 0 SMALL GASTEIGER @ATOM 1 C1 6.9127 2.3764 -0.6225 C.3 1 <1> -0.0393 2 C2 5.6286 1.2201 -0.8264 C.ar 1 <1> -0.0483 3 C3 4.2947 1.6450 -0.8090 C.ar 1 <1> -0.0429 4 C4 3.2615 0.7146 -0.9730 C.ar 1 <1> 0.0496 5 C5 3.5621 -0.6406 -1.1543 C.ar 1 <1> -0.0458 6 C6 4.8960 -1.0655 -1.1717 C.ar 1 <1> -0.0594 7 C7 5.9292 -0.1352 -1.0077 C.ar 1 <1> -0.0576 8 C8 1.8514 1.1638 -0.9546 C.2 1 <1> 0.2605 9 O9 1.5574 2.2841 -1.3687 O.2 1 <1> -0.3212 10 N10 0.9022 0.3561 -0.4904 N.am 1 <1> -0.1950 11 N11 -0.4924 0.6445 -0.7631 N.2 1 <1> -0.2133 12 C12 -1.4826 -0.1029 -0.3124 C.2 1 <1> 0.0354 13 C13 -2.8832 0.2533 -0.6314 C.ar 1 <1> 0.0337 14 C14 -3.5334 -0.3599 -1.7090 C.ar 1 <1> 0.0011 15 C15 -4.8583 -0.0230 -2.0108 C.ar 1 <1> -0.0101 16 C16 -5.5330 0.9273 -1.2350 C.ar 1 <1> -0.0465 17 C17 -4.8828 1.5405 -0.1574 C.ar 1 <1> -0.0290 18 C18 -3.5579 1.2035 0.1444 C.ar 1 <1> 0.0734 19 O19 -2.9217 1.8036 1.1989 O.3 1 <1> -0.3751 20 C20 -5.5085 -0.6362 -3.0883 C.ar 1 <1> -0.0486 21 C21 -4.8338 -1.5864 -3.8641 C.ar 1 <1> -0.0561 22 C22 -3.5089 -1.9234 -3.5623 C.ar 1 <1> -0.0561 23 C23 -2.8587 -1.3102 -2.4848 C.ar 1 <1> -0.0478 24 H24 6.4759 3.3779 -0.4954 H 1 <1> 0.0278 25 H25 7.5034 2.1272 0.2713 H 1 <1> 0.0278 26 H26 7.5604 2.3784 -1.5116 H 1 <1> 0.0278 27 H27 4.0619 2.6944 -0.6685 H 1 <1> 0.0636 28 H28 2.7621 -1.3610 -1.2812 H 1 <1> 0.0634 29 H29 5.1288 -2.1149 -1.3122 H 1 <1> 0.0624 30 H30 6.9620 -0.4642 -1.0211 H 1 <1> 0.0627 31 H31 1.1503 -0.4501 0.0467 H 1 <1> 0.2284 32 H32 -1.2689 -0.9817 0.2942 H 1 <1> 0.0888 33 H33 -6.5588 1.1883 -1.4687 H 1 <1> 0.0652 34 H34 -5.4052 2.2762 0.4433 H 1 <1> 0.0668 35 H35 -3.5188 2.4159 1.6125 H 1 <1> 0.1941 36 H36 -6.5344 -0.3753 -3.3219 H 1 <1> 0.0651 37 H37 -5.3372 -2.0612 -4.6985 H 1 <1> 0.0645 38 H38 -2.9865 -2.6592 -4.1630 H 1 <1> 0.0645 39 H39 -1.8329 -1.5712 -2.2511 H 1 <1> 0.0652 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 4 8 1 9 8 9 2 10 8 10 1 11 10 11 1 12 11 12 2 13 12 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 13 ar 20 18 19 1 21 15 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 14 ar 26 1 24 1 27 1 25 1 28 1 26 1 29 3 27 1 30 5 28 1 31 6 29 1 32 7 30 1 33 10 31 1 34 12 32 1 35 16 33 1 36 17 34 1 37 19 35 1 38 20 36 1 39 21 37 1 40 22 38 1 41 23 39 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 24 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:21 2004 @MOLECULE 22 24 1 35 37 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.7923 0.8391 -1.7912 N.am 1 <1> -0.1948 2 N2 -0.2427 1.9087 -2.6015 N.2 1 <1> -0.2133 3 C3 0.9866 2.3655 -2.4511 C.2 1 <1> 0.0354 4 C4 1.8715 1.7824 -1.4180 C.ar 1 <1> 0.0337 5 C5 2.5384 0.5769 -1.6668 C.ar 1 <1> 0.0011 6 C6 3.3755 0.0253 -0.6896 C.ar 1 <1> -0.0101 7 C7 3.5457 0.6793 0.5365 C.ar 1 <1> -0.0465 8 C8 2.8789 1.8849 0.7854 C.ar 1 <1> -0.0290 9 C9 2.0417 2.4364 -0.1919 C.ar 1 <1> 0.0734 10 O10 1.3891 3.6161 0.0516 O.3 1 <1> -0.3751 11 C11 4.0424 -1.1802 -0.9384 C.ar 1 <1> -0.0486 12 C12 3.8722 -1.8342 -2.1645 C.ar 1 <1> -0.0561 13 C13 3.0351 -1.2826 -3.1418 C.ar 1 <1> -0.0561 14 C14 2.3682 -0.0771 -2.8929 C.ar 1 <1> -0.0478 15 C15 -2.0991 0.5927 -1.8130 C.2 1 <1> 0.2623 16 O16 -2.8736 1.4220 -2.2876 O.2 1 <1> -0.3209 17 C17 -2.6214 -0.6795 -1.2660 C.ar 1 <1> 0.0603 18 C18 -1.8617 -1.8526 -1.3468 C.ar 1 <1> -0.0206 19 C19 -2.3905 -3.0376 -0.8174 C.ar 1 <1> 0.0174 20 N20 -3.6017 -3.0471 -0.2442 N.ar 1 <1> -0.2882 21 C21 -4.3550 -1.9429 -0.1501 C.ar 1 <1> 0.0174 22 C22 -3.8826 -0.7277 -0.6601 C.ar 1 <1> -0.0206 23 H23 -0.1888 0.2868 -1.2161 H 1 <1> 0.2284 24 H24 1.3496 3.1714 -3.0872 H 1 <1> 0.0888 25 H25 4.1938 0.2522 1.2932 H 1 <1> 0.0652 26 H26 3.0108 2.3913 1.7347 H 1 <1> 0.0668 27 H27 1.6149 3.9204 0.9228 H 1 <1> 0.1941 28 H28 4.6906 -1.6072 -0.1817 H 1 <1> 0.0651 29 H29 4.3885 -2.7677 -2.3572 H 1 <1> 0.0645 30 H30 2.9033 -1.7889 -4.0912 H 1 <1> 0.0645 31 H31 1.7200 0.3500 -3.6496 H 1 <1> 0.0652 32 H32 -0.8819 -1.8445 -1.8106 H 1 <1> 0.0704 33 H33 -1.8147 -3.9544 -0.8721 H 1 <1> 0.0917 34 H34 -5.3302 -1.9906 0.3209 H 1 <1> 0.0917 35 H35 -4.4882 0.1683 -0.5865 H 1 <1> 0.0704 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 4 ar 10 9 10 1 11 6 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 5 ar 16 1 15 1 17 15 16 2 18 15 17 1 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 17 ar 25 1 23 1 26 3 24 1 27 7 25 1 28 8 26 1 29 10 27 1 30 11 28 1 31 12 29 1 32 13 30 1 33 14 31 1 34 18 32 1 35 19 33 1 36 21 34 1 37 22 35 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 16 17 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:21 2004 @MOLECULE 16 17 1 29 30 1 0 0 SMALL GASTEIGER @ATOM 1 N1 3.4273 -2.1016 -2.2690 N.2 1 <1> -0.3173 2 C2 3.3931 -0.9910 -1.5638 C.2 1 <1> 0.1216 3 N3 4.5365 -0.2869 -1.3483 N.pl3 1 <1> -0.3327 4 C4 2.1104 -0.5082 -1.0053 C.2 1 <1> 0.1002 5 N5 0.8838 -0.9671 -1.3722 N.pl3 1 <1> -0.2870 6 C6 -0.1092 -0.2807 -0.6338 C.ar 1 <1> 0.0849 7 C7 0.5522 0.6230 0.2064 C.ar 1 <1> 0.0404 8 C8 1.9953 0.4420 -0.0676 C.2 1 <1> 0.0654 9 N9 3.0173 1.1165 0.5241 N.pl3 1 <1> -0.3508 10 C10 -0.1843 1.4489 1.0641 C.ar 1 <1> -0.0295 11 C11 -1.5820 1.3710 1.0816 C.ar 1 <1> -0.0246 12 C12 -2.2433 0.4673 0.2414 C.ar 1 <1> 0.0721 13 C13 -1.5069 -0.3586 -0.6163 C.ar 1 <1> 0.0031 14 C14 -3.7209 0.3850 0.2599 C.cat 1 <1> 0.2162 15 N15 -4.4384 1.4738 0.4377 N.pl3 1 <1> -0.2755 16 N16 -4.3372 -0.8158 0.0931 N.pl3 1 <1> -0.2755 17 H17 2.5798 -2.6235 -2.4287 H 1 <1> 0.1548 18 H18 4.5098 0.5823 -0.7964 H 1 <1> 0.1689 19 H19 5.4292 -0.6229 -1.7370 H 1 <1> 0.1689 20 H20 0.7059 -1.6981 -2.0757 H 1 <1> 0.1931 21 H21 2.8174 1.8319 1.2377 H 1 <1> 0.1623 22 H22 3.9913 0.9120 0.2587 H 1 <1> 0.1623 23 H23 0.3277 2.1487 1.7146 H 1 <1> 0.0743 24 H24 -2.1522 2.0104 1.7457 H 1 <1> 0.0747 25 H25 -2.0189 -1.0584 -1.2668 H 1 <1> 0.0772 26 H26 -5.4667 1.4165 0.4506 H 1 <1> 0.2381 27 H27 -3.9716 2.3832 0.5640 H 1 <1> 0.2381 28 H28 -3.7756 -1.6680 -0.0461 H 1 <1> 0.2381 29 H29 -5.3655 -0.8731 0.1059 H 1 <1> 0.2381 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 ar 7 7 8 1 8 8 4 2 9 8 9 1 10 7 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 6 ar 15 12 14 1 16 14 15 1 17 14 16 1 18 1 17 1 19 3 18 1 20 3 19 1 21 5 20 1 22 9 21 1 23 9 22 1 24 10 23 1 25 11 24 1 26 13 25 1 27 15 26 1 28 15 27 1 29 16 28 1 30 16 29 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 13 14 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:22 2004 @MOLECULE 13 14 1 21 22 1 0 0 SMALL GASTEIGER @ATOM 1 BR1 4.5072 -1.0936 1.4677 Br 1 <1> -0.0445 2 C2 2.8516 -0.4277 0.8155 C.ar 1 <1> 0.0143 3 C3 1.6468 -0.9423 1.3091 C.ar 1 <1> -0.0289 4 C4 0.4268 -0.4516 0.8285 C.ar 1 <1> 0.0514 5 N5 -0.9207 -0.7645 1.1261 N.pl3 1 <1> -0.2986 6 C6 -1.7381 0.0143 0.3679 C.2 1 <1> 0.0795 7 C7 -1.0174 0.8271 -0.4167 C.2 1 <1> -0.0355 8 C8 0.4117 0.5536 -0.1458 C.ar 1 <1> -0.0086 9 C9 1.6165 1.0682 -0.6394 C.ar 1 <1> -0.0612 10 C10 2.8364 0.5776 -0.1588 C.ar 1 <1> -0.0559 11 C11 -3.2170 -0.0297 0.4043 C.2 1 <1> 0.1221 12 N12 -3.8363 -1.1506 0.7245 N.2 1 <1> -0.3168 13 N13 -3.9379 1.0847 0.1078 N.pl3 1 <1> -0.3323 14 H14 1.6585 -1.7207 2.0634 H 1 <1> 0.0602 15 H15 -1.2329 -1.4700 1.8085 H 1 <1> 0.1880 16 H16 -1.4111 1.5555 -1.1241 H 1 <1> 0.0589 17 H17 1.6048 1.8466 -1.3938 H 1 <1> 0.0573 18 H18 3.7692 0.9761 -0.5410 H 1 <1> 0.0578 19 H19 -4.8436 -1.1805 0.7493 H 1 <1> 0.1549 20 H20 -4.9671 1.0541 0.1331 H 1 <1> 0.1690 21 H21 -3.4547 1.9593 -0.1421 H 1 <1> 0.1690 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 1 5 5 6 1 6 6 7 2 7 7 8 1 8 8 4 ar 9 8 9 ar 10 9 10 ar 11 10 2 ar 12 6 11 1 13 11 12 2 14 11 13 1 15 3 14 1 16 5 15 1 17 7 16 1 18 9 17 1 19 10 18 1 20 12 19 1 21 13 20 1 22 13 21 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 20 21 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:22 2004 @MOLECULE 20 21 1 40 41 1 0 0 SMALL GASTEIGER @ATOM 1 S1 1.2824 1.5834 1.8699 S.3 1 <1> -0.0973 2 C2 2.9780 2.0901 1.9027 C.ar 1 <1> 0.0138 3 C3 3.6486 1.0461 2.5511 C.ar 1 <1> -0.0060 4 C4 2.7885 -0.0801 2.9782 C.2 1 <1> -0.0254 5 C5 1.4831 0.0314 2.6968 C.2 1 <1> 0.0657 6 C6 0.4204 -0.9486 3.0144 C.2 1 <1> 0.1652 7 O7 0.6969 -1.9787 3.6269 O.2 1 <1> -0.3352 8 C8 -1.0032 -0.6836 2.5865 C.3 1 <1> 0.0601 9 C9 -1.9028 -1.8153 3.0813 C.3 1 <1> -0.0206 10 N10 -3.3058 -1.4907 2.7862 N.4 1 <1> 0.2415 11 C11 -3.9734 -2.6718 2.2203 C.3 1 <1> -0.0130 12 C12 -3.4845 -2.8988 0.8098 C.2 1 <1> -0.0465 13 C13 -3.9253 -3.9528 0.1094 C.2 1 <1> -0.0977 14 C14 -3.9871 -1.0895 4.0255 C.3 1 <1> -0.0130 15 C15 -5.3777 -0.5996 3.6995 C.2 1 <1> -0.0465 16 C16 -5.5561 0.3242 2.7453 C.2 1 <1> -0.0977 17 C17 5.0322 1.1203 2.7510 C.ar 1 <1> -0.0497 18 C18 5.7453 2.2386 2.3027 C.ar 1 <1> -0.0575 19 C19 5.0747 3.2827 1.6544 C.ar 1 <1> -0.0573 20 C20 3.6910 3.2084 1.4544 C.ar 1 <1> -0.0462 21 H21 3.1937 -0.9504 3.4922 H 1 <1> 0.0678 22 H22 -1.3528 0.2647 3.0205 H 1 <1> 0.0443 23 H23 -1.0604 -0.6374 1.4890 H 1 <1> 0.0443 24 H24 -1.6390 -2.7525 2.5694 H 1 <1> 0.0823 25 H25 -1.7864 -1.9361 4.1684 H 1 <1> 0.0823 26 H26 -3.3496 -0.7260 2.1309 H 1 <1> 0.2040 27 H27 -3.7379 -3.5593 2.8259 H 1 <1> 0.0861 28 H28 -5.0613 -2.5107 2.1984 H 1 <1> 0.0861 29 H29 -2.7737 -2.2060 0.3617 H 1 <1> 0.0619 30 H30 -3.5727 -4.1165 -0.9079 H 1 <1> 0.0534 31 H31 -4.6361 -4.6456 0.5575 H 1 <1> 0.0534 32 H32 -4.0634 -1.9511 4.7050 H 1 <1> 0.0861 33 H33 -3.4282 -0.2766 4.5120 H 1 <1> 0.0861 34 H34 -6.2356 -0.9970 4.2398 H 1 <1> 0.0619 35 H35 -6.5590 0.6775 2.5102 H 1 <1> 0.0534 36 H36 -4.6982 0.7216 2.2050 H 1 <1> 0.0534 37 H37 5.5514 0.3119 3.2529 H 1 <1> 0.0644 38 H38 6.8166 2.2961 2.4575 H 1 <1> 0.0637 39 H39 5.6268 4.1486 1.3073 H 1 <1> 0.0638 40 H40 3.1717 4.0168 0.9524 H 1 <1> 0.0646 @BOND 1 1 2 1 2 2 3 ar 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 2 8 6 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 10 14 1 15 14 15 1 16 15 16 2 17 3 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 20 2 ar 22 4 21 1 23 8 22 1 24 8 23 1 25 9 24 1 26 9 25 1 27 10 26 1 28 11 27 1 29 11 28 1 30 12 29 1 31 13 30 1 32 13 31 1 33 14 32 1 34 14 33 1 35 15 34 1 36 16 35 1 37 16 36 1 38 17 37 1 39 18 38 1 40 19 39 1 41 20 40 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 12 13 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:22 2004 @MOLECULE 12 13 1 16 17 1 0 0 SMALL GASTEIGER @ATOM 1 S1 0.5027 2.3241 1.2570 S.3 1 <1> -0.0539 2 S2 2.5220 2.3792 1.5415 S.3 1 <1> -0.0417 3 C3 2.8780 0.8194 0.7844 C.2 1 <1> 0.0835 4 C4 1.6379 0.1758 0.2961 C.2 1 <1> 0.0021 5 C5 0.4381 0.7545 0.4415 C.2 1 <1> 0.0634 6 C6 -0.8212 0.1397 -0.0345 C.ar 1 <1> 0.0964 7 N7 -0.8000 -1.0538 -0.6433 N.ar 1 <1> -0.2683 8 C8 -1.9350 -1.6183 -1.0776 C.ar 1 <1> 0.0404 9 C9 -3.1588 -0.9625 -0.8979 C.ar 1 <1> 0.0396 10 N10 -3.1715 0.2307 -0.2882 N.ar 1 <1> -0.2779 11 C11 -2.0409 0.8020 0.1490 C.ar 1 <1> 0.0494 12 S12 4.4433 0.1469 0.6371 S.2 1 <1> -0.1033 13 H13 1.7023 -0.7943 -0.1946 H 1 <1> 0.0766 14 H14 -1.9056 -2.5842 -1.5688 H 1 <1> 0.0977 15 H15 -4.0813 -1.4127 -1.2464 H 1 <1> 0.0977 16 H16 -2.0705 1.7679 0.6401 H 1 <1> 0.0984 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 6 ar 13 3 12 2 14 4 13 1 15 8 14 1 16 9 15 1 17 11 16 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 30 31 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:22 2004 @MOLECULE 30 31 1 48 50 1 0 0 SMALL GASTEIGER @ATOM 1 N1 5.4557 1.0002 0.2044 N.4 1 <1> 0.2294 2 C2 5.3871 -0.3268 0.8330 C.3 1 <1> -0.0329 3 C3 3.8856 -0.5559 1.0872 C.3 1 <1> -0.0017 4 C4 3.1176 0.5764 0.3804 C.3 1 <1> 0.0391 5 C5 1.7749 0.4323 -0.3598 C.3 1 <1> 0.0927 6 C6 1.3070 1.7779 -0.9447 C.3 1 <1> -0.0197 7 C7 2.3845 2.4039 -1.8495 C.3 1 <1> -0.0451 8 C8 3.7273 2.5480 -1.1092 C.3 1 <1> -0.0092 9 C9 4.1952 1.2024 -0.5244 C.3 1 <1> -0.0166 10 O10 0.7812 -0.0852 0.5288 O.3 1 <1> -0.3840 11 C11 1.9017 -0.5920 -1.4620 C.2 1 <1> -0.0503 12 C12 0.8023 -1.0838 -2.0494 C.2 1 <1> -0.0498 13 C13 -0.5363 -0.6231 -1.6178 C.ar 1 <1> -0.0091 14 C14 -1.2381 -1.3328 -0.6361 C.ar 1 <1> -0.0122 15 C15 -2.5043 -0.8970 -0.2279 C.ar 1 <1> 0.1020 16 C16 -3.0688 0.2487 -0.8014 C.ar 1 <1> 0.1014 17 C17 -2.3670 0.9584 -1.7831 C.ar 1 <1> -0.0189 18 C18 -1.1007 0.5226 -2.1913 C.ar 1 <1> -0.0388 19 O19 -4.3079 0.6752 -0.4020 O.3 1 <1> -0.3579 20 C20 -4.8328 1.8646 -0.9977 C.3 1 <1> 0.0324 21 O21 -3.1910 -1.5915 0.7327 O.3 1 <1> -0.3579 22 C22 -2.5858 -2.7701 1.2707 C.3 1 <1> 0.0324 23 H23 5.5558 1.7164 0.9066 H 1 <1> 0.2016 24 H24 6.2277 1.0426 -0.4423 H 1 <1> 0.2016 25 H25 5.7796 -1.1032 0.1599 H 1 <1> 0.0814 26 H26 5.9385 -0.3418 1.7847 H 1 <1> 0.0814 27 H27 3.5716 -1.5246 0.6713 H 1 <1> 0.0322 28 H28 3.6719 -0.5238 2.1657 H 1 <1> 0.0322 29 H29 2.8965 1.3077 1.1718 H 1 <1> 0.0389 30 H30 0.3996 1.6180 -1.5455 H 1 <1> 0.0296 31 H31 1.0944 2.4778 -0.1232 H 1 <1> 0.0296 32 H32 2.5402 1.7613 -2.7285 H 1 <1> 0.0268 33 H33 2.0556 3.4036 -2.1693 H 1 <1> 0.0268 34 H34 4.4940 2.9062 -1.8119 H 1 <1> 0.0320 35 H35 3.6123 3.2644 -0.2825 H 1 <1> 0.0320 36 H36 4.2759 0.5525 -1.4081 H 1 <1> 0.0854 37 H37 1.0831 -0.9141 0.8814 H 1 <1> 0.2106 38 H38 2.8867 -0.9310 -1.7795 H 1 <1> 0.0603 39 H39 0.8938 -1.8225 -2.8443 H 1 <1> 0.0641 40 H40 -0.8010 -2.2198 -0.1920 H 1 <1> 0.0720 41 H41 -2.8041 1.8454 -2.2272 H 1 <1> 0.0714 42 H42 -0.5573 1.0722 -2.9513 H 1 <1> 0.0697 43 H43 -5.8267 2.0692 -0.5731 H 1 <1> 0.0491 44 H44 -4.1697 2.7156 -0.7834 H 1 <1> 0.0491 45 H45 -4.9289 1.7286 -2.0850 H 1 <1> 0.0491 46 H46 -3.2588 -3.2066 2.0234 H 1 <1> 0.0491 47 H47 -2.4194 -3.5054 0.4697 H 1 <1> 0.0491 48 H48 -1.6294 -2.5151 1.7504 H 1 <1> 0.0491 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 1 1 10 9 4 1 11 5 10 1 12 5 11 1 13 11 12 2 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 13 ar 21 16 19 1 22 19 20 1 23 15 21 1 24 21 22 1 25 1 23 1 26 1 24 1 27 2 25 1 28 2 26 1 29 3 27 1 30 3 28 1 31 4 29 1 32 6 30 1 33 6 31 1 34 7 32 1 35 7 33 1 36 8 34 1 37 8 35 1 38 9 36 1 39 10 37 1 40 11 38 1 41 12 39 1 42 14 40 1 43 17 41 1 44 18 42 1 45 20 43 1 46 20 44 1 47 20 45 1 48 22 46 1 49 22 47 1 50 22 48 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 69 74 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:22 2004 @MOLECULE 69 74 1 139 144 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -8.0575 -1.7270 -2.5652 N.4 1 <1> 0.2485 2 C2 -7.8800 -1.5024 -4.0325 C.3 1 <1> 0.0162 3 C3 -9.0531 -0.8048 -4.6786 C.ar 1 <1> 0.0199 4 C4 -9.9937 -0.1058 -3.9125 C.ar 1 <1> -0.0179 5 C5 -11.0716 0.5316 -4.5384 C.ar 1 <1> -0.0153 6 C6 -11.2090 0.4702 -5.9302 C.ar 1 <1> 0.1021 7 C7 -10.2684 -0.2288 -6.6963 C.ar 1 <1> 0.1023 8 C8 -9.1905 -0.8663 -6.0705 C.ar 1 <1> -0.0103 9 O9 -10.4029 -0.2889 -8.0584 O.3 1 <1> -0.3577 10 C10 -9.4308 -1.0338 -8.7967 C.3 1 <1> 0.0324 11 O11 -12.2638 1.0940 -6.5427 O.3 1 <1> -0.3577 12 C12 -13.1989 1.7956 -5.7191 C.3 1 <1> 0.0324 13 C13 -9.8721 -0.0220 -2.4098 C.3 1 <1> 0.0178 14 C14 -8.4919 -0.4657 -1.8903 C.3 1 <1> -0.0247 15 C15 -7.6215 -2.8358 -4.7325 C.3 1 <1> 0.0254 16 C16 -6.2369 -2.8279 -5.3349 C.ar 1 <1> -0.0257 17 C17 -5.3620 -3.8937 -5.0926 C.ar 1 <1> -0.0157 18 C18 -4.0783 -3.8864 -5.6511 C.ar 1 <1> 0.1021 19 C19 -3.6694 -2.8132 -6.4518 C.ar 1 <1> 0.1018 20 C20 -4.5442 -1.7474 -6.6941 C.ar 1 <1> -0.0188 21 C21 -5.8280 -1.7548 -6.1356 C.ar 1 <1> -0.0424 22 O22 -2.4131 -2.8061 -6.9984 O.3 1 <1> -0.3577 23 C23 -2.0401 -1.6888 -7.8092 C.3 1 <1> 0.0324 24 O24 -3.2222 -4.9293 -5.4140 O.3 1 <1> -0.3577 25 C25 -3.7316 -6.0719 -4.7213 C.3 1 <1> 0.0324 26 C26 -6.7779 -2.2134 -1.9643 C.3 1 <1> -0.0152 27 C27 -5.7012 -1.1408 -2.1216 C.3 1 <1> 0.0865 28 C28 -4.4762 -1.5378 -1.3330 C.2 1 <1> 0.2596 29 O29 -4.5001 -2.5342 -0.6295 O.2 1 <1> -0.2963 30 O30 -3.3545 -0.7901 -1.4064 O.3 1 <1> -0.3029 31 C31 -2.2122 -1.2184 -0.6605 C.3 1 <1> 0.0566 32 C32 -1.0761 -0.2138 -0.8470 C.3 1 <1> -0.0302 33 C33 0.1586 -0.6940 -0.0856 C.3 1 <1> -0.0492 34 C34 1.2808 0.3321 -0.2362 C.3 1 <1> -0.0302 35 C35 2.5293 -0.1686 0.4886 C.3 1 <1> 0.0566 36 O36 3.5666 0.8101 0.3828 O.3 1 <1> -0.3029 37 C37 4.7652 0.5255 0.9349 C.2 1 <1> 0.2596 38 O38 4.9440 -0.5490 1.4845 O.2 1 <1> -0.2963 39 C39 5.8846 1.5370 0.8723 C.3 1 <1> 0.0865 40 C40 7.0784 1.0261 1.6777 C.3 1 <1> -0.0152 41 N41 8.2557 1.9173 1.4434 N.4 1 <1> 0.2485 42 C42 7.9579 3.2972 1.9356 C.3 1 <1> 0.0162 43 C43 9.0039 4.3128 1.5425 C.ar 1 <1> 0.0199 44 C44 9.9131 4.0557 0.5094 C.ar 1 <1> -0.0179 45 C45 10.8725 5.0158 0.1662 C.ar 1 <1> -0.0153 46 C46 10.9227 6.2330 0.8560 C.ar 1 <1> 0.1021 47 C47 10.0135 6.4901 1.8891 C.ar 1 <1> 0.1023 48 C48 9.0541 5.5300 2.2323 C.ar 1 <1> -0.0103 49 O49 10.0627 7.6812 2.5641 O.3 1 <1> -0.3577 50 C50 9.1163 7.8973 3.6142 C.3 1 <1> 0.0324 51 O51 11.8616 7.1725 0.5201 O.3 1 <1> -0.3577 52 C52 12.7624 6.8693 -0.5483 C.3 1 <1> 0.0324 53 C53 9.8836 2.7524 -0.2526 C.3 1 <1> 0.0178 54 C54 8.5965 1.9417 -0.0120 C.3 1 <1> -0.0247 55 C55 7.7976 3.2812 3.4551 C.3 1 <1> 0.0254 56 C56 6.3791 3.6528 3.8155 C.ar 1 <1> -0.0257 57 C57 5.6441 2.8434 4.6899 C.ar 1 <1> -0.0157 58 C58 4.3290 3.1879 5.0241 C.ar 1 <1> 0.1021 59 C59 3.7488 4.3418 4.4838 C.ar 1 <1> 0.1018 60 C60 4.4838 5.1512 3.6094 C.ar 1 <1> -0.0188 61 C61 5.7989 4.8067 3.2752 C.ar 1 <1> -0.0424 62 O62 2.4618 4.6789 4.8108 O.3 1 <1> -0.3577 63 C63 1.9083 5.8609 4.2265 C.3 1 <1> 0.0324 64 O64 3.6097 2.3958 5.8798 O.3 1 <1> -0.3577 65 C65 4.2857 1.3081 6.5160 C.3 1 <1> 0.0324 66 C66 9.3876 1.3297 2.2236 C.3 1 <1> -0.0406 67 C67 -9.0664 -2.8051 -2.3316 C.3 1 <1> -0.0406 68 H68 -6.9697 -0.9339 -4.2108 H 1 <1> 0.0920 69 H69 6.9820 3.6147 1.5741 H 1 <1> 0.0920 70 H70 -11.7999 1.0727 -3.9453 H 1 <1> 0.0719 71 H71 -8.4623 -1.4075 -6.6636 H 1 <1> 0.0721 72 H72 -9.6789 -0.9840 -9.8672 H 1 <1> 0.0492 73 H73 -8.4306 -0.6035 -8.6405 H 1 <1> 0.0492 74 H74 -9.4409 -2.0857 -8.4753 H 1 <1> 0.0492 75 H75 -13.9784 2.2364 -6.3579 H 1 <1> 0.0492 76 H76 -13.6691 1.0997 -5.0088 H 1 <1> 0.0492 77 H77 -12.6866 2.6007 -5.1720 H 1 <1> 0.0492 78 H78 -10.0339 1.0198 -2.0963 H 1 <1> 0.0376 79 H79 -10.6320 -0.6733 -1.9534 H 1 <1> 0.0376 80 H80 -7.7498 0.3185 -2.1007 H 1 <1> 0.0819 81 H81 -8.5476 -0.6484 -0.8071 H 1 <1> 0.0819 82 H82 -7.6885 -3.6581 -4.0051 H 1 <1> 0.0383 83 H83 -8.3583 -2.9845 -5.5356 H 1 <1> 0.0383 84 H84 -5.6786 -4.7246 -4.4725 H 1 <1> 0.0719 85 H85 -4.2276 -0.9165 -7.3141 H 1 <1> 0.0716 86 H86 -6.5054 -0.9296 -6.3232 H 1 <1> 0.0696 87 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<1> 0.0485 109 H109 6.8349 1.0325 2.7504 H 1 <1> 0.0826 110 H110 7.3351 0.0056 1.3575 H 1 <1> 0.0826 111 H111 11.5765 4.8167 -0.6337 H 1 <1> 0.0719 112 H112 8.3501 5.7291 3.0322 H 1 <1> 0.0721 113 H113 9.2875 8.8920 4.0515 H 1 <1> 0.0492 114 H114 8.0934 7.8542 3.2120 H 1 <1> 0.0492 115 H115 9.2440 7.1351 4.3970 H 1 <1> 0.0492 116 H116 13.4469 7.7184 -0.6915 H 1 <1> 0.0492 117 H117 13.3503 5.9733 -0.3004 H 1 <1> 0.0492 118 H118 12.1989 6.7028 -1.4782 H 1 <1> 0.0492 119 H119 9.9534 2.9668 -1.3292 H 1 <1> 0.0376 120 H120 10.7376 2.1351 0.0630 H 1 <1> 0.0376 121 H121 7.7624 2.4040 -0.5601 H 1 <1> 0.0819 122 H122 8.7434 0.9071 -0.3555 H 1 <1> 0.0819 123 H123 8.0110 2.2739 3.8421 H 1 <1> 0.0383 124 H124 8.4834 4.0109 3.9102 H 1 <1> 0.0383 125 H125 6.0933 1.9499 5.1082 H 1 <1> 0.0719 126 H126 4.0346 6.0447 3.1911 H 1 <1> 0.0716 127 H127 6.3680 5.4334 2.5981 H 1 <1> 0.0696 128 H128 0.8772 5.9897 4.5873 H 1 <1> 0.0492 129 H129 2.5028 6.7384 4.5205 H 1 <1> 0.0492 130 H130 1.8952 5.7668 3.1306 H 1 <1> 0.0492 131 H131 3.5751 0.7753 7.1650 H 1 <1> 0.0492 132 H132 4.6705 0.6105 5.7576 H 1 <1> 0.0492 133 H133 5.1149 1.6894 7.1299 H 1 <1> 0.0492 134 H134 9.1200 1.3196 3.2905 H 1 <1> 0.0778 135 H135 9.5761 0.2980 1.8919 H 1 <1> 0.0778 136 H136 10.2933 1.9389 2.0873 H 1 <1> 0.0778 137 H137 -10.0306 -2.4919 -2.7586 H 1 <1> 0.0778 138 H138 -8.7425 -3.7347 -2.8223 H 1 <1> 0.0778 139 H139 -9.1910 -2.9747 -1.2520 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 68 1 3 2 3 1 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 3 ar 10 7 9 1 11 9 10 1 12 6 11 1 13 11 12 1 14 4 13 1 15 13 14 1 16 14 1 1 17 2 15 1 18 15 16 1 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 16 ar 25 19 22 1 26 22 23 1 27 18 24 1 28 24 25 1 29 1 26 1 30 26 27 1 31 27 28 1 32 28 29 2 33 28 30 1 34 30 31 1 35 31 32 1 36 32 33 1 37 33 34 1 38 34 35 1 39 35 36 1 40 36 37 1 41 37 38 2 42 37 39 1 43 39 40 1 44 40 41 1 45 41 42 1 46 42 69 1 47 42 43 1 48 43 44 ar 49 44 45 ar 50 45 46 ar 51 46 47 ar 52 47 48 ar 53 48 43 ar 54 47 49 1 55 49 50 1 56 46 51 1 57 51 52 1 58 44 53 1 59 53 54 1 60 54 41 1 61 42 55 1 62 55 56 1 63 56 57 ar 64 57 58 ar 65 58 59 ar 66 59 60 ar 67 60 61 ar 68 61 56 ar 69 59 62 1 70 62 63 1 71 58 64 1 72 64 65 1 73 41 66 1 74 1 67 1 75 5 70 1 76 8 71 1 77 10 72 1 78 10 73 1 79 10 74 1 80 12 75 1 81 12 76 1 82 12 77 1 83 13 78 1 84 13 79 1 85 14 80 1 86 14 81 1 87 15 82 1 88 15 83 1 89 17 84 1 90 20 85 1 91 21 86 1 92 23 87 1 93 23 88 1 94 23 89 1 95 25 90 1 96 25 91 1 97 25 92 1 98 26 93 1 99 26 94 1 100 27 95 1 101 27 96 1 102 31 97 1 103 31 98 1 104 32 99 1 105 32 100 1 106 33 101 1 107 33 102 1 108 34 103 1 109 34 104 1 110 35 105 1 111 35 106 1 112 39 107 1 113 39 108 1 114 40 109 1 115 40 110 1 116 45 111 1 117 48 112 1 118 50 113 1 119 50 114 1 120 50 115 1 121 52 116 1 122 52 117 1 123 52 118 1 124 53 119 1 125 53 120 1 126 54 121 1 127 54 122 1 128 55 123 1 129 55 124 1 130 57 125 1 131 60 126 1 132 61 127 1 133 63 128 1 134 63 129 1 135 63 130 1 136 65 131 1 137 65 132 1 138 65 133 1 139 66 134 1 140 66 135 1 141 66 136 1 142 67 137 1 143 67 138 1 144 67 139 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 27 30 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:22 2004 @MOLECULE 27 30 1 46 49 1 0 0 SMALL GASTEIGER @ATOM 1 C1 3.5295 -3.1578 0.1096 C.3 1 <1> -0.0384 2 C2 4.3888 -2.1461 -1.0154 C.ar 1 <1> -0.0380 3 C3 3.6889 -1.2267 -1.8059 C.ar 1 <1> 0.0098 4 C4 4.3803 -0.4127 -2.7111 C.ar 1 <1> -0.0490 5 C5 5.7716 -0.5181 -2.8258 C.ar 1 <1> -0.0594 6 C6 6.4715 -1.4374 -2.0353 C.ar 1 <1> -0.0599 7 C7 5.7801 -2.2515 -1.1302 C.ar 1 <1> -0.0565 8 C8 2.2181 -1.1153 -1.6846 C.2 1 <1> 0.0708 9 N9 1.5179 -1.9203 -2.4619 N.2 1 <1> -0.2918 10 C10 0.0589 -2.0557 -2.5808 C.3 1 <1> 0.0920 11 C11 -1.0042 -1.2919 -1.8282 C.2 1 <1> 0.1545 12 N12 -0.7997 -0.3275 -0.8914 N.pl3 1 <1> -0.1610 13 N13 -2.1140 0.1057 -0.4583 N.2 1 <1> -0.1614 14 C14 -2.9942 -0.6031 -1.1404 C.2 1 <1> 0.2070 15 N15 -2.3015 -1.4720 -1.9921 N.2 1 <1> -0.2298 16 C16 -4.4658 -0.4971 -1.0244 C.2 1 <1> 0.2710 17 O17 -5.1900 -1.2316 -1.6945 O.2 1 <1> -0.3222 18 N18 -5.0052 0.3923 -0.1955 N.am 1 <1> -0.2651 19 C19 -6.4669 0.5042 -0.0875 C.3 1 <1> 0.1259 20 O20 -6.7984 1.5502 0.8295 O.3 1 <1> -0.3731 21 C21 0.4070 0.2074 -0.3815 C.ar 1 <1> 0.0974 22 C22 1.7294 -0.1163 -0.7081 C.ar 1 <1> 0.0351 23 C23 2.7887 0.5442 -0.0745 C.ar 1 <1> -0.0482 24 C24 2.5257 1.5285 0.8858 C.ar 1 <1> -0.0525 25 C25 1.2034 1.8522 1.2124 C.ar 1 <1> -0.0592 26 C26 0.1441 1.1916 0.5788 C.ar 1 <1> -0.0313 27 C27 3.8423 2.3495 1.6732 C.3 1 <1> -0.0407 28 H28 4.2496 -3.8056 0.6310 H 1 <1> 0.0279 29 H29 3.0064 -2.5351 0.8502 H 1 <1> 0.0279 30 H30 2.8061 -3.7874 -0.4290 H 1 <1> 0.0279 31 H31 3.8384 0.2992 -3.3232 H 1 <1> 0.0634 32 H32 6.3069 0.1121 -3.5267 H 1 <1> 0.0626 33 H33 7.5488 -1.5189 -2.1240 H 1 <1> 0.0626 34 H34 6.3220 -2.9635 -0.5183 H 1 <1> 0.0629 35 H35 -0.1633 -1.8536 -3.6390 H 1 <1> 0.0561 36 H36 -0.1519 -3.1099 -2.3480 H 1 <1> 0.0561 37 H37 -4.4164 0.9848 0.3542 H 1 <1> 0.1828 38 H38 -6.8964 0.7439 -1.0714 H 1 <1> 0.0824 39 H39 -6.8870 -0.4418 0.2846 H 1 <1> 0.0824 40 H40 -7.7439 1.6167 0.8942 H 1 <1> 0.2119 41 H41 3.8126 0.2935 -0.3274 H 1 <1> 0.0613 42 H42 0.9998 2.6143 1.9559 H 1 <1> 0.0604 43 H43 -0.8798 1.4422 0.8318 H 1 <1> 0.0629 44 H44 4.7932 1.9574 1.2833 H 1 <1> 0.0275 45 H45 3.7884 3.4286 1.4670 H 1 <1> 0.0275 46 H46 3.7997 2.1724 2.7580 H 1 <1> 0.0275 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 3 8 1 9 8 9 2 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 2 15 14 15 1 16 15 11 2 17 14 16 1 18 16 17 2 19 16 18 1 20 18 19 1 21 19 20 1 22 12 21 1 23 21 22 ar 24 22 8 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 21 ar 30 24 27 1 31 1 28 1 32 1 29 1 33 1 30 1 34 4 31 1 35 5 32 1 36 6 33 1 37 7 34 1 38 10 35 1 39 10 36 1 40 18 37 1 41 19 38 1 42 19 39 1 43 20 40 1 44 23 41 1 45 25 42 1 46 26 43 1 47 27 44 1 48 27 45 1 49 27 46 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 24 26 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:22 2004 @MOLECULE 24 26 1 50 52 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -4.9453 -1.2022 1.2010 N.4 1 <1> 0.5060 2 C2 -4.1143 -2.1637 0.4137 C.3 1 <1> 0.0282 3 C3 -2.6752 -2.2517 0.9547 C.3 1 <1> 0.0497 4 N4 -2.0712 -0.9182 1.0883 N.pl3 1 <1> -0.2732 5 C5 -2.8828 0.0908 1.7845 C.3 1 <1> 0.0497 6 C6 -4.3189 0.1549 1.2321 C.3 1 <1> 0.0282 7 C7 -0.7851 -0.6233 0.5771 C.ar 1 <1> 0.2011 8 N8 -0.6686 -0.0809 -0.6427 N.ar 1 <1> -0.2238 9 C9 0.5330 0.2115 -1.1586 C.ar 1 <1> 0.1287 10 C10 1.6862 -0.0541 -0.4105 C.ar 1 <1> 0.0421 11 C11 1.5264 -0.6210 0.8596 C.ar 1 <1> 0.0247 12 N12 0.2973 -0.8906 1.3204 N.ar 1 <1> -0.2508 13 C13 3.0312 0.2544 -0.9453 C.ar 1 <1> -0.0171 14 C14 3.6486 1.4703 -0.6281 C.ar 1 <1> -0.0500 15 C15 4.9210 1.7621 -1.1340 C.ar 1 <1> -0.0577 16 C16 5.5760 0.8382 -1.9570 C.ar 1 <1> -0.0668 17 C17 4.9586 -0.3776 -2.2741 C.ar 1 <1> -0.0606 18 C18 3.6862 -0.6695 -1.7683 C.ar 1 <1> -0.0611 19 C19 5.7726 -1.5260 -3.2970 C.3 1 <1> -0.0434 20 C20 5.6883 3.2732 -0.7398 C.3 1 <1> -0.0431 21 C21 2.8346 2.6186 0.3948 C.3 1 <1> -0.0425 22 N22 0.6346 0.7787 -2.4367 N.pl3 1 <1> -0.3243 23 O23 -5.1129 -1.6612 2.4595 O.3 1 <1> -0.2463 24 C24 -6.3186 -1.1169 0.6163 C.3 1 <1> -0.0039 25 H25 -4.5664 -3.1648 0.4705 H 1 <1> 0.0499 26 H26 -4.0697 -1.8312 -0.6339 H 1 <1> 0.0499 27 H27 -2.6868 -2.7287 1.9458 H 1 <1> 0.0544 28 H28 -2.0604 -2.8436 0.2608 H 1 <1> 0.0544 29 H29 -2.9357 -0.1620 2.8537 H 1 <1> 0.0544 30 H30 -2.4194 1.0800 1.6555 H 1 <1> 0.0544 31 H31 -4.9293 0.8058 1.8753 H 1 <1> 0.0499 32 H32 -4.2989 0.5530 0.2069 H 1 <1> 0.0499 33 H33 2.3953 -0.8414 1.4691 H 1 <1> 0.0868 34 H34 6.5612 1.0642 -2.3487 H 1 <1> 0.0562 35 H35 3.2082 -1.6109 -2.0139 H 1 <1> 0.0567 36 H36 6.7507 -1.1157 -3.5885 H 1 <1> 0.0269 37 H37 5.9277 -2.4692 -2.7528 H 1 <1> 0.0269 38 H38 5.1768 -1.7095 -4.2032 H 1 <1> 0.0269 39 H39 5.0195 3.8553 -0.0887 H 1 <1> 0.0269 40 H40 6.6329 3.0867 -0.2079 H 1 <1> 0.0269 41 H41 5.8820 3.8464 -1.6584 H 1 <1> 0.0269 42 H42 1.8565 2.2083 0.6863 H 1 <1> 0.0270 43 H43 3.4304 2.8021 1.3010 H 1 <1> 0.0270 44 H44 2.6795 3.5618 -0.1494 H 1 <1> 0.0270 45 H45 1.5605 1.0017 -2.8290 H 1 <1> 0.1744 46 H46 -0.2166 0.9724 -2.9833 H 1 <1> 0.1744 47 H47 -5.5112 -2.5229 2.4240 H 1 <1> 0.3654 48 H48 -6.7644 -2.1224 0.6009 H 1 <1> 0.0442 49 H49 -6.9474 -0.4558 1.2306 H 1 <1> 0.0442 50 H50 -6.2648 -0.7332 -0.4132 H 1 <1> 0.0442 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 4 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 7 ar 14 10 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 13 ar 21 17 19 1 22 15 20 1 23 14 21 1 24 9 22 1 25 1 23 1 26 1 24 1 27 2 25 1 28 2 26 1 29 3 27 1 30 3 28 1 31 5 29 1 32 5 30 1 33 6 31 1 34 6 32 1 35 11 33 1 36 16 34 1 37 18 35 1 38 19 36 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 20 41 1 44 21 42 1 45 21 43 1 46 21 44 1 47 22 45 1 48 22 46 1 49 23 47 1 50 24 48 1 51 24 49 1 52 24 50 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 17 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:22 2004 @MOLECULE 17 19 1 33 35 1 0 0 SMALL GASTEIGER @ATOM 1 N1 3.6345 0.4867 0.2299 N.am 1 <1> -0.2605 2 C2 2.3033 0.0607 0.0096 C.ar 1 <1> 0.0514 3 C3 1.2488 0.6724 0.6980 C.ar 1 <1> -0.0114 4 C4 -0.0680 0.2504 0.4795 C.ar 1 <1> -0.0440 5 C5 -0.3305 -0.7834 -0.4273 C.ar 1 <1> 0.0284 6 C6 0.7240 -1.3951 -1.1158 C.ar 1 <1> -0.0510 7 C7 2.0408 -0.9731 -0.8973 C.ar 1 <1> -0.0474 8 N8 -1.6615 -1.2100 -0.6481 N.pl3 1 <1> -0.3205 9 C9 -2.5194 -1.7059 0.4377 C.3 1 <1> 0.0227 10 C10 -3.8725 -0.9727 0.4935 C.3 1 <1> -0.0338 11 C11 -4.5650 -0.9802 -0.8820 C.3 1 <1> -0.0496 12 C12 -3.6316 -0.4427 -1.9826 C.3 1 <1> -0.0338 13 C13 -2.2841 -1.1886 -1.9795 C.3 1 <1> 0.0227 14 C14 1.5571 1.7625 1.6503 C.2 1 <1> -0.0512 15 C15 2.8297 2.1400 1.8339 C.2 1 <1> 0.0075 16 C16 3.9140 1.4661 1.0852 C.2 1 <1> 0.2325 17 O17 5.0815 1.8141 1.2551 O.2 1 <1> -0.3281 18 H18 4.3799 0.0426 -0.2673 H 1 <1> 0.1990 19 H19 -0.8844 0.7241 1.0125 H 1 <1> 0.0556 20 H20 0.5208 -2.1955 -1.8181 H 1 <1> 0.0550 21 H21 2.8572 -1.4468 -1.4303 H 1 <1> 0.0553 22 H22 -2.7156 -2.7769 0.2815 H 1 <1> 0.0506 23 H23 -2.0073 -1.5548 1.3994 H 1 <1> 0.0506 24 H24 -4.5308 -1.4747 1.2177 H 1 <1> 0.0284 25 H25 -3.7099 0.0723 0.7960 H 1 <1> 0.0284 26 H26 -4.8502 -2.0105 -1.1410 H 1 <1> 0.0266 27 H27 -5.4599 -0.3418 -0.8431 H 1 <1> 0.0266 28 H28 -4.1056 -0.5834 -2.9651 H 1 <1> 0.0284 29 H29 -3.4388 0.6262 -1.8088 H 1 <1> 0.0284 30 H30 -2.4472 -2.2285 -2.2987 H 1 <1> 0.0506 31 H31 -1.5932 -0.6873 -2.6732 H 1 <1> 0.0506 32 H32 0.7550 2.2547 2.1983 H 1 <1> 0.0608 33 H33 3.0656 2.9412 2.5327 H 1 <1> 0.0711 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 8 1 15 3 14 1 16 14 15 2 17 15 16 1 18 16 1 1 19 16 17 2 20 1 18 1 21 4 19 1 22 6 20 1 23 7 21 1 24 9 22 1 25 9 23 1 26 10 24 1 27 10 25 1 28 11 26 1 29 11 27 1 30 12 28 1 31 12 29 1 32 13 30 1 33 13 31 1 34 14 32 1 35 15 33 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 69 74 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:22 2004 @MOLECULE 69 74 1 139 144 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -8.0575 -1.7270 -2.5652 N.4 1 <1> 0.2485 2 C2 -7.8800 -1.5024 -4.0325 C.3 1 <1> 0.0162 3 C3 -9.0531 -0.8048 -4.6786 C.ar 1 <1> 0.0199 4 C4 -9.9937 -0.1058 -3.9125 C.ar 1 <1> -0.0179 5 C5 -11.0716 0.5316 -4.5384 C.ar 1 <1> -0.0153 6 C6 -11.2090 0.4702 -5.9302 C.ar 1 <1> 0.1021 7 C7 -10.2684 -0.2288 -6.6963 C.ar 1 <1> 0.1023 8 C8 -9.1905 -0.8663 -6.0705 C.ar 1 <1> -0.0103 9 O9 -10.4029 -0.2889 -8.0584 O.3 1 <1> -0.3577 10 C10 -9.4308 -1.0338 -8.7967 C.3 1 <1> 0.0324 11 O11 -12.2638 1.0940 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-1.4782 H 1 <1> 0.0492 119 H119 9.9534 2.9668 -1.3292 H 1 <1> 0.0376 120 H120 10.7376 2.1351 0.0630 H 1 <1> 0.0376 121 H121 7.7624 2.4040 -0.5601 H 1 <1> 0.0819 122 H122 8.7434 0.9071 -0.3555 H 1 <1> 0.0819 123 H123 8.0110 2.2739 3.8421 H 1 <1> 0.0383 124 H124 8.4834 4.0109 3.9102 H 1 <1> 0.0383 125 H125 6.0933 1.9499 5.1082 H 1 <1> 0.0719 126 H126 4.0346 6.0447 3.1911 H 1 <1> 0.0716 127 H127 6.3680 5.4334 2.5981 H 1 <1> 0.0696 128 H128 0.8772 5.9897 4.5873 H 1 <1> 0.0492 129 H129 2.5028 6.7384 4.5205 H 1 <1> 0.0492 130 H130 1.8952 5.7668 3.1306 H 1 <1> 0.0492 131 H131 3.5751 0.7753 7.1650 H 1 <1> 0.0492 132 H132 4.6705 0.6105 5.7576 H 1 <1> 0.0492 133 H133 5.1149 1.6894 7.1299 H 1 <1> 0.0492 134 H134 9.1200 1.3196 3.2905 H 1 <1> 0.0778 135 H135 9.5761 0.2980 1.8919 H 1 <1> 0.0778 136 H136 10.2933 1.9389 2.0873 H 1 <1> 0.0778 137 H137 -10.0306 -2.4919 -2.7586 H 1 <1> 0.0778 138 H138 -8.7425 -3.7347 -2.8223 H 1 <1> 0.0778 139 H139 -9.1910 -2.9747 -1.2520 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 68 1 3 2 3 1 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 3 ar 10 7 9 1 11 9 10 1 12 6 11 1 13 11 12 1 14 4 13 1 15 13 14 1 16 14 1 1 17 2 15 1 18 15 16 1 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 16 ar 25 19 22 1 26 22 23 1 27 18 24 1 28 24 25 1 29 1 26 1 30 26 27 1 31 27 28 1 32 28 29 2 33 28 30 1 34 30 31 1 35 31 32 1 36 32 33 1 37 33 34 1 38 34 35 1 39 35 36 1 40 36 37 1 41 37 38 2 42 37 39 1 43 39 40 1 44 40 41 1 45 41 42 1 46 42 69 1 47 42 43 1 48 43 44 ar 49 44 45 ar 50 45 46 ar 51 46 47 ar 52 47 48 ar 53 48 43 ar 54 47 49 1 55 49 50 1 56 46 51 1 57 51 52 1 58 44 53 1 59 53 54 1 60 54 41 1 61 42 55 1 62 55 56 1 63 56 57 ar 64 57 58 ar 65 58 59 ar 66 59 60 ar 67 60 61 ar 68 61 56 ar 69 59 62 1 70 62 63 1 71 58 64 1 72 64 65 1 73 41 66 1 74 1 67 1 75 5 70 1 76 8 71 1 77 10 72 1 78 10 73 1 79 10 74 1 80 12 75 1 81 12 76 1 82 12 77 1 83 13 78 1 84 13 79 1 85 14 80 1 86 14 81 1 87 15 82 1 88 15 83 1 89 17 84 1 90 20 85 1 91 21 86 1 92 23 87 1 93 23 88 1 94 23 89 1 95 25 90 1 96 25 91 1 97 25 92 1 98 26 93 1 99 26 94 1 100 27 95 1 101 27 96 1 102 31 97 1 103 31 98 1 104 32 99 1 105 32 100 1 106 33 101 1 107 33 102 1 108 34 103 1 109 34 104 1 110 35 105 1 111 35 106 1 112 39 107 1 113 39 108 1 114 40 109 1 115 40 110 1 116 45 111 1 117 48 112 1 118 50 113 1 119 50 114 1 120 50 115 1 121 52 116 1 122 52 117 1 123 52 118 1 124 53 119 1 125 53 120 1 126 54 121 1 127 54 122 1 128 55 123 1 129 55 124 1 130 57 125 1 131 60 126 1 132 61 127 1 133 63 128 1 134 63 129 1 135 63 130 1 136 65 131 1 137 65 132 1 138 65 133 1 139 66 134 1 140 66 135 1 141 66 136 1 142 67 137 1 143 67 138 1 144 67 139 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 38 40 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:22 2004 @MOLECULE 38 40 1 73 75 1 0 0 SMALL GASTEIGER @ATOM 1 N1 3.3038 2.4671 -1.1329 N.am 1 <1> -0.2738 2 C2 4.2050 3.2920 -0.3154 C.3 1 <1> 0.0299 3 C3 4.9182 4.3045 -1.2307 C.3 1 <1> -0.0307 4 C4 3.9342 4.4610 -2.4050 C.3 1 <1> -0.0244 5 C5 3.2477 3.0838 -2.4661 C.3 1 <1> 0.0765 6 C6 1.8108 3.2414 -2.9027 C.2 1 <1> 0.0683 7 O7 1.0502 3.9428 -2.2562 O.co2 1 <1> -0.5441 8 O8 1.3776 2.6204 -3.9840 O.co2 1 <1> -0.5441 9 C9 2.6611 1.3708 -0.7407 C.2 1 <1> 0.2445 10 O10 1.9508 0.7568 -1.5354 O.2 1 <1> -0.3321 11 C11 2.8034 0.8797 0.6801 C.3 1 <1> 0.0565 12 N12 4.2104 0.5458 0.9445 N.4 1 <1> 0.2420 13 C13 4.4246 0.4397 2.3950 C.3 1 <1> 0.0156 14 C14 4.8368 -0.9892 2.7457 C.3 1 <1> -0.0016 15 C15 4.9908 -1.1176 4.2605 C.3 1 <1> -0.0224 16 C16 5.4353 -2.5192 4.6043 C.ar 1 <1> -0.0472 17 C17 4.4832 -3.5244 4.8117 C.ar 1 <1> -0.0586 18 C18 4.8953 -4.8239 5.1304 C.ar 1 <1> -0.0615 19 C19 6.2595 -5.1181 5.2417 C.ar 1 <1> -0.0617 20 C20 7.2116 -4.1129 5.0342 C.ar 1 <1> -0.0615 21 C21 6.7995 -2.8134 4.7155 C.ar 1 <1> -0.0586 22 C22 5.5158 1.3956 2.8139 C.2 1 <1> 0.0909 23 O23 6.6852 1.1129 2.6116 O.co2 1 <1> -0.5407 24 O24 5.2044 2.5371 3.3991 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46 H46 2.4665 1.6586 1.3799 H 1 <1> 0.0967 47 H47 4.4386 -0.3374 0.5156 H 1 <1> 0.2028 48 H48 4.8082 1.2702 0.5786 H 1 <1> 0.2028 49 H49 3.5000 0.7035 2.9293 H 1 <1> 0.0897 50 H50 4.0643 -1.6945 2.4054 H 1 <1> 0.0325 51 H51 5.7988 -1.2277 2.2686 H 1 <1> 0.0325 52 H52 5.7483 -0.4057 4.6201 H 1 <1> 0.0315 53 H53 4.0267 -0.9194 4.7516 H 1 <1> 0.0315 54 H54 3.4269 -3.2966 4.7255 H 1 <1> 0.0620 55 H55 4.1581 -5.6022 5.2910 H 1 <1> 0.0618 56 H56 6.5786 -6.1242 5.4885 H 1 <1> 0.0618 57 H57 8.2679 -4.3407 5.1203 H 1 <1> 0.0618 58 H58 7.5367 -2.0351 4.5548 H 1 <1> 0.0620 59 H59 2.0880 -1.0596 0.0387 H 1 <1> 0.0326 60 H60 2.2053 -0.8571 1.8248 H 1 <1> 0.0326 61 H61 0.3046 0.7562 1.7487 H 1 <1> 0.0268 62 H62 0.1715 0.4953 -0.0287 H 1 <1> 0.0268 63 H63 -0.2277 -1.9326 0.3745 H 1 <1> 0.0284 64 H64 -0.1419 -1.6392 2.1497 H 1 <1> 0.0284 65 H65 -2.0491 -0.0426 1.9593 H 1 <1> 0.0507 66 H66 -2.1513 -0.3963 0.1960 H 1 <1> 0.0507 67 H67 -2.3348 -2.9260 1.6564 H 1 <1> 0.1718 68 H68 -4.2981 -0.6112 1.1927 H 1 <1> 0.0932 69 H69 -6.0351 -0.2152 1.0156 H 1 <1> 0.0717 70 H70 -8.4655 0.2979 0.9976 H 1 <1> 0.0725 71 H71 -9.3182 -3.6928 2.3607 H 1 <1> 0.0725 72 H72 -6.8878 -4.2061 2.3786 H 1 <1> 0.0717 73 H73 -10.5114 -0.4847 1.3814 H 1 <1> 0.1959 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 1 1 6 5 6 1 7 6 7 1 8 6 8 1 9 1 9 1 10 9 10 2 11 9 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 20 21 ar 22 21 16 ar 23 13 22 1 24 22 23 1 25 22 24 1 26 11 25 1 27 25 26 1 28 26 27 1 29 27 28 1 30 28 29 1 31 29 30 1 32 30 31 2 33 31 32 1 34 32 33 ar 35 33 34 ar 36 34 35 ar 37 35 36 ar 38 36 37 ar 39 37 32 ar 40 35 38 1 41 2 39 1 42 2 40 1 43 3 41 1 44 3 42 1 45 4 43 1 46 4 44 1 47 5 45 1 48 11 46 1 49 12 47 1 50 12 48 1 51 13 49 1 52 14 50 1 53 14 51 1 54 15 52 1 55 15 53 1 56 17 54 1 57 18 55 1 58 19 56 1 59 20 57 1 60 21 58 1 61 25 59 1 62 25 60 1 63 26 61 1 64 26 62 1 65 27 63 1 66 27 64 1 67 28 65 1 68 28 66 1 69 29 67 1 70 30 68 1 71 33 69 1 72 34 70 1 73 36 71 1 74 37 72 1 75 38 73 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 28 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:22 2004 @MOLECULE 26 28 1 51 53 1 0 0 SMALL GASTEIGER @ATOM 1 BR1 7.5508 -3.4560 1.8444 Br 1 <1> -0.0382 2 C2 5.7833 -3.0631 1.2685 C.ar 1 <1> 0.0211 3 C3 4.6910 -3.6777 1.8922 C.ar 1 <1> -0.0474 4 C4 3.3886 -3.3882 1.4679 C.ar 1 <1> -0.0540 5 C5 3.1786 -2.4840 0.4199 C.ar 1 <1> -0.0192 6 C6 4.2709 -1.8694 -0.2038 C.ar 1 <1> -0.0540 7 C7 5.5733 -2.1589 0.2205 C.ar 1 <1> -0.0474 8 C8 1.8018 -2.1780 -0.0287 C.ar 1 <1> -0.0192 9 C9 1.5105 -2.1076 -1.3963 C.ar 1 <1> -0.0545 10 C10 0.2082 -1.8181 -1.8206 C.ar 1 <1> -0.0544 11 C11 -0.8029 -1.5989 -0.8773 C.ar 1 <1> -0.0184 12 C12 -0.5116 -1.6693 0.4902 C.ar 1 <1> -0.0544 13 C13 0.7907 -1.9588 0.9145 C.ar 1 <1> -0.0545 14 C14 -2.1797 -1.2928 -1.3259 C.2 1 <1> -0.0101 15 C15 -3.0658 -2.2840 -1.4930 C.2 1 <1> -0.0313 16 C16 -4.4705 -1.9717 -1.9507 C.3 1 <1> -0.0127 17 N17 -5.2078 -3.2261 -2.1602 N.4 1 <1> 0.2338 18 C18 -6.6474 -2.9403 -2.2429 C.3 1 <1> -0.0431 19 C19 -4.7603 -3.8544 -3.4115 C.3 1 <1> -0.0431 20 C20 -2.5777 0.1080 -1.5899 C.ar 1 <1> -0.0175 21 C21 -3.0754 0.9022 -0.5499 C.ar 1 <1> -0.0538 22 C22 -3.4519 2.2272 -0.7997 C.ar 1 <1> -0.0583 23 C23 -3.3308 2.7581 -2.0895 C.ar 1 <1> -0.0504 24 C24 -2.8331 1.9639 -3.1295 C.ar 1 <1> -0.0583 25 C25 -2.4566 0.6388 -2.8797 C.ar 1 <1> -0.0538 26 C26 -3.7988 4.4050 -2.3999 C.3 1 <1> -0.0397 27 H27 4.8536 -4.3778 2.7037 H 1 <1> 0.0624 28 H28 2.5428 -3.8641 1.9508 H 1 <1> 0.0619 29 H29 4.1083 -1.1693 -1.0153 H 1 <1> 0.0619 30 H30 6.4191 -1.6830 -0.2624 H 1 <1> 0.0624 31 H31 2.2934 -2.2773 -2.1266 H 1 <1> 0.0618 32 H32 -0.0174 -1.7637 -2.8795 H 1 <1> 0.0618 33 H33 -1.2945 -1.4996 1.2205 H 1 <1> 0.0618 34 H34 1.0162 -2.0132 1.9734 H 1 <1> 0.0618 35 H35 -2.7729 -3.3147 -1.2987 H 1 <1> 0.0631 36 H36 -4.9893 -1.3776 -1.1840 H 1 <1> 0.0861 37 H37 -4.4388 -1.4148 -2.8987 H 1 <1> 0.0861 38 H38 -5.0280 -3.8602 -1.3975 H 1 <1> 0.2031 39 H39 -7.1913 -3.8835 -2.3996 H 1 <1> 0.0778 40 H40 -6.9927 -2.4791 -1.3059 H 1 <1> 0.0778 41 H41 -6.8481 -2.2664 -3.0888 H 1 <1> 0.0778 42 H42 -3.6829 -4.0648 -3.3413 H 1 <1> 0.0778 43 H43 -5.3001 -4.7995 -3.5707 H 1 <1> 0.0778 44 H44 -4.9379 -3.1740 -4.2573 H 1 <1> 0.0778 45 H45 -3.1692 0.4912 0.4488 H 1 <1> 0.0624 46 H46 -3.8372 2.8422 0.0056 H 1 <1> 0.0620 47 H47 -2.7393 2.3750 -4.1281 H 1 <1> 0.0620 48 H48 -2.0713 0.0238 -3.6849 H 1 <1> 0.0624 49 H49 -4.1605 4.8569 -1.4645 H 1 <1> 0.0278 50 H50 -2.9336 4.9786 -2.7636 H 1 <1> 0.0278 51 H51 -4.6066 4.4311 -3.1461 H 1 <1> 0.0278 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 8 ar 15 11 14 1 16 14 15 2 17 15 16 1 18 16 17 1 19 17 18 1 20 17 19 1 21 14 20 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 20 ar 28 23 26 1 29 3 27 1 30 4 28 1 31 6 29 1 32 7 30 1 33 9 31 1 34 10 32 1 35 12 33 1 36 13 34 1 37 15 35 1 38 16 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 18 40 1 43 18 41 1 44 19 42 1 45 19 43 1 46 19 44 1 47 21 45 1 48 22 46 1 49 24 47 1 50 25 48 1 51 26 49 1 52 26 50 1 53 26 51 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 28 32 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:22 2004 @MOLECULE 28 32 1 55 59 1 0 0 SMALL GASTEIGER @ATOM 1 N1 7.0135 1.6155 2.6029 N.pl3 1 <1> -0.3079 2 C2 5.7141 2.1716 2.5339 C.ar 1 <1> 0.0515 3 C3 5.0627 1.5657 1.4529 C.ar 1 <1> -0.0012 4 C4 6.0411 0.6162 0.8770 C.2 1 <1> -0.0271 5 C5 7.1621 0.7024 1.6060 C.2 1 <1> 0.0056 6 C6 5.4488 -0.0090 -0.3633 C.3 1 <1> 0.0143 7 C7 3.9284 -0.2298 -0.2573 C.3 1 <1> -0.0111 8 N8 3.3525 -0.9232 -1.4186 N.4 1 <1> 0.2366 9 C9 1.9311 -1.2457 -1.2277 C.3 1 <1> -0.0180 10 C10 1.1041 0.0333 -0.9998 C.3 1 <1> 0.0702 11 C11 1.6689 0.8668 0.1655 C.3 1 <1> -0.0230 12 C12 3.1845 1.0916 0.0111 C.3 1 <1> 0.0266 13 C13 3.7460 1.9233 1.1394 C.ar 1 <1> -0.0376 14 C14 3.0806 2.8868 1.9069 C.ar 1 <1> -0.0653 15 C15 3.7320 3.4927 2.9879 C.ar 1 <1> -0.0670 16 C16 5.0488 3.1351 3.3014 C.ar 1 <1> -0.0419 17 C17 -0.3363 -0.3269 -0.7249 C.2 1 <1> 0.1571 18 O18 -0.6221 -0.9678 0.2608 O.2 1 <1> -0.3356 19 C19 -1.4201 0.1128 -1.6800 C.3 1 <1> 0.1160 20 O20 -2.6932 -0.3073 -1.1825 O.3 1 <1> -0.3631 21 C21 -3.7581 0.0469 -2.0687 C.3 1 <1> 0.0738 22 C22 -5.0757 -0.3831 -1.4694 C.ar 1 <1> -0.0219 23 C23 -5.5658 -1.6726 -1.7083 C.ar 1 <1> -0.0564 24 C24 -6.7874 -2.0713 -1.1527 C.ar 1 <1> -0.0614 25 C25 -7.5189 -1.1804 -0.3582 C.ar 1 <1> -0.0617 26 C26 -7.0289 0.1091 -0.1193 C.ar 1 <1> -0.0614 27 C27 -5.8073 0.5077 -0.6749 C.ar 1 <1> -0.0564 28 C28 4.1062 -2.1601 -1.6696 C.3 1 <1> -0.0428 29 H29 7.7325 1.8629 3.2977 H 1 <1> 0.1869 30 H30 8.0659 0.1223 1.4254 H 1 <1> 0.0718 31 H31 5.6372 0.6524 -1.2217 H 1 <1> 0.0361 32 H32 5.9234 -0.9869 -0.5320 H 1 <1> 0.0361 33 H33 3.7563 -0.8692 0.6210 H 1 <1> 0.0859 34 H34 3.4434 -0.3294 -2.2280 H 1 <1> 0.2034 35 H35 1.5471 -1.7553 -2.1237 H 1 <1> 0.0826 36 H36 1.8176 -1.8967 -0.3484 H 1 <1> 0.0826 37 H37 1.1325 0.6411 -1.9161 H 1 <1> 0.0482 38 H38 1.1725 1.8482 0.1860 H 1 <1> 0.0285 39 H39 1.4911 0.3367 1.1127 H 1 <1> 0.0285 40 H40 3.3224 1.7071 -0.8900 H 1 <1> 0.0399 41 H41 2.0610 3.1637 1.6641 H 1 <1> 0.0578 42 H42 3.2168 4.2387 3.5822 H 1 <1> 0.0576 43 H43 5.5532 3.6042 4.1384 H 1 <1> 0.0599 44 H44 -1.4167 1.2092 -1.7688 H 1 <1> 0.0692 45 H45 -1.2553 -0.3439 -2.6670 H 1 <1> 0.0692 46 H46 -3.7732 1.1367 -2.2169 H 1 <1> 0.0610 47 H47 -3.6238 -0.4612 -3.0350 H 1 <1> 0.0610 48 H48 -4.9994 -2.3623 -2.3235 H 1 <1> 0.0621 49 H49 -7.1669 -3.0697 -1.3377 H 1 <1> 0.0618 50 H50 -8.4648 -1.4891 0.0720 H 1 <1> 0.0618 51 H51 -7.5954 0.7989 0.4958 H 1 <1> 0.0618 52 H52 -5.4279 1.5061 -0.4899 H 1 <1> 0.0621 53 H53 5.1680 -1.9100 -1.8112 H 1 <1> 0.0778 54 H54 4.0098 -2.8391 -0.8096 H 1 <1> 0.0778 55 H55 3.7295 -2.6509 -2.5791 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 3 ar 3 3 4 1 4 4 5 2 5 5 1 1 6 4 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 7 1 14 12 13 1 15 13 3 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 2 ar 20 10 17 1 21 17 18 2 22 17 19 1 23 19 20 1 24 20 21 1 25 21 22 1 26 22 23 ar 27 23 24 ar 28 24 25 ar 29 25 26 ar 30 26 27 ar 31 27 22 ar 32 8 28 1 33 1 29 1 34 5 30 1 35 6 31 1 36 6 32 1 37 7 33 1 38 8 34 1 39 9 35 1 40 9 36 1 41 10 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 14 41 1 46 15 42 1 47 16 43 1 48 19 44 1 49 19 45 1 50 21 46 1 51 21 47 1 52 23 48 1 53 24 49 1 54 25 50 1 55 26 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 28 55 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 29 33 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:22 2004 @MOLECULE 29 33 1 58 62 1 0 0 SMALL GASTEIGER @ATOM 1 C1 8.4252 0.4273 2.0169 C.3 1 <1> -0.0280 2 C2 6.8780 1.1772 2.0627 C.2 1 <1> 0.0167 3 N3 6.4961 2.1113 2.9744 N.pl3 1 <1> -0.3054 4 C4 5.1628 2.5031 2.7079 C.ar 1 <1> 0.0517 5 C5 4.7332 1.7734 1.5930 C.ar 1 <1> -0.0009 6 C6 5.8804 0.9227 1.2049 C.2 1 <1> -0.0241 7 C7 5.5322 0.1734 -0.0590 C.3 1 <1> 0.0145 8 C8 4.0461 -0.2236 -0.1319 C.3 1 <1> -0.0111 9 N9 3.7114 -1.0348 -1.3113 N.4 1 <1> 0.2366 10 C10 2.3230 -1.5168 -1.2814 C.3 1 <1> -0.0180 11 C11 1.3335 -0.3374 -1.2393 C.3 1 <1> 0.0702 12 C12 1.6409 0.6115 -0.0660 C.3 1 <1> -0.0230 13 C13 3.1283 1.0097 -0.0418 C.3 1 <1> 0.0266 14 C14 3.4376 1.9548 1.0945 C.ar 1 <1> -0.0376 15 C15 2.5716 2.8660 1.7109 C.ar 1 <1> -0.0653 16 C16 3.0012 3.5957 2.8258 C.ar 1 <1> -0.0670 17 C17 4.2968 3.4143 3.3243 C.ar 1 <1> -0.0419 18 C18 -0.0804 -0.8552 -1.1263 C.2 1 <1> 0.1571 19 O19 -0.4198 -1.4791 -0.1466 O.2 1 <1> -0.3356 20 C20 -1.0709 -0.5943 -2.2357 C.3 1 <1> 0.1160 21 O21 -2.3428 -1.1409 -1.8775 O.3 1 <1> -0.3631 22 C22 -3.3142 -0.9593 -2.9111 C.3 1 <1> 0.0738 23 C23 -4.6423 -1.5163 -2.4572 C.ar 1 <1> -0.0219 24 C24 -4.9471 -2.8652 -2.6756 C.ar 1 <1> -0.0564 25 C25 -6.1784 -3.3816 -2.2547 C.ar 1 <1> -0.0614 26 C26 -7.1049 -2.5492 -1.6154 C.ar 1 <1> -0.0617 27 C27 -6.8001 -1.2004 -1.3970 C.ar 1 <1> -0.0614 28 C28 -5.5688 -0.6839 -1.8179 C.ar 1 <1> -0.0564 29 C29 4.6269 -2.1823 -1.3883 C.3 1 <1> -0.0428 30 H30 8.4539 -0.2837 1.1781 H 1 <1> 0.0274 31 H31 9.2063 1.1875 1.8689 H 1 <1> 0.0274 32 H32 8.6056 -0.1181 2.9549 H 1 <1> 0.0274 33 H33 7.0840 2.4757 3.7376 H 1 <1> 0.1872 34 H34 5.7565 0.8118 -0.9262 H 1 <1> 0.0361 35 H35 6.1326 -0.7470 -0.1057 H 1 <1> 0.0361 36 H36 3.8328 -0.8373 0.7557 H 1 <1> 0.0859 37 H37 3.8408 -0.4728 -2.1380 H 1 <1> 0.2034 38 H38 2.1213 -2.1103 -2.1853 H 1 <1> 0.0826 39 H39 2.1686 -2.1349 -0.3847 H 1 <1> 0.0826 40 H40 1.4139 0.2259 -2.1806 H 1 <1> 0.0482 41 H41 1.0381 1.5258 -0.1690 H 1 <1> 0.0285 42 H42 1.4004 0.1086 0.8823 H 1 <1> 0.0285 43 H43 3.3137 1.5945 -0.9548 H 1 <1> 0.0399 44 H44 1.5684 3.0065 1.3249 H 1 <1> 0.0578 45 H45 2.3307 4.3012 3.3031 H 1 <1> 0.0576 46 H46 4.6295 3.9793 4.1875 H 1 <1> 0.0599 47 H47 -1.1801 0.4891 -2.3911 H 1 <1> 0.0692 48 H48 -0.7262 -1.0735 -3.1639 H 1 <1> 0.0692 49 H49 -3.4329 0.1127 -3.1273 H 1 <1> 0.0610 50 H50 -2.9964 -1.4921 -3.8194 H 1 <1> 0.0610 51 H51 -4.2297 -3.5097 -3.1706 H 1 <1> 0.0621 52 H52 -6.4144 -4.4260 -2.4238 H 1 <1> 0.0618 53 H53 -8.0583 -2.9491 -1.2895 H 1 <1> 0.0618 54 H54 -7.5175 -0.5559 -0.9020 H 1 <1> 0.0618 55 H55 -5.3328 0.3605 -1.6488 H 1 <1> 0.0621 56 H56 5.6629 -1.8131 -1.4102 H 1 <1> 0.0778 57 H57 4.4951 -2.8271 -0.5070 H 1 <1> 0.0778 58 H58 4.4319 -2.7568 -2.3058 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 ar 5 5 6 1 6 6 2 2 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 8 1 15 13 14 1 16 14 5 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 4 ar 21 11 18 1 22 18 19 2 23 18 20 1 24 20 21 1 25 21 22 1 26 22 23 1 27 23 24 ar 28 24 25 ar 29 25 26 ar 30 26 27 ar 31 27 28 ar 32 28 23 ar 33 9 29 1 34 1 30 1 35 1 31 1 36 1 32 1 37 3 33 1 38 7 34 1 39 7 35 1 40 8 36 1 41 9 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 12 41 1 46 12 42 1 47 13 43 1 48 15 44 1 49 16 45 1 50 17 46 1 51 20 47 1 52 20 48 1 53 22 49 1 54 22 50 1 55 24 51 1 56 25 52 1 57 26 53 1 58 27 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 29 58 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 29 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:22 2004 @MOLECULE 26 29 1 53 56 1 0 0 SMALL GASTEIGER @ATOM 1 N1 5.1597 2.7414 2.6711 N.pl3 1 <1> -0.3079 2 C2 3.8306 2.9208 2.2201 C.ar 1 <1> 0.0515 3 C3 3.6466 2.0656 1.1271 C.ar 1 <1> -0.0012 4 C4 4.9369 1.3634 0.9465 C.2 1 <1> -0.0271 5 C5 5.7750 1.8133 1.8902 C.2 1 <1> 0.0056 6 C6 4.8544 0.4907 -0.2830 C.3 1 <1> 0.0143 7 C7 3.4558 -0.1180 -0.4950 C.3 1 <1> -0.0112 8 N8 3.3842 -1.0443 -1.6342 N.4 1 <1> 0.2360 9 C9 2.0800 -1.7163 -1.7260 C.3 1 <1> -0.0289 10 C10 0.9448 -0.6898 -1.8967 C.3 1 <1> 0.0021 11 C11 0.9719 0.3683 -0.7781 C.3 1 <1> -0.0338 12 C12 2.3778 0.9752 -0.6144 C.3 1 <1> 0.0258 13 C13 2.4119 2.0273 0.4682 C.ar 1 <1> -0.0377 14 C14 1.3612 2.8443 0.9024 C.ar 1 <1> -0.0653 15 C15 1.5452 3.6995 1.9955 C.ar 1 <1> -0.0670 16 C16 2.7799 3.7378 2.6543 C.ar 1 <1> -0.0419 17 C17 -0.4062 -1.4036 -1.9063 C.3 1 <1> -0.0159 18 C18 -1.5060 -0.4074 -2.2709 C.3 1 <1> 0.1373 19 C19 -2.8288 -1.1297 -2.3638 C.2 1 <1> 0.2147 20 O20 -2.9636 -2.0675 -3.1483 O.2 1 <1> -0.3367 21 N21 -3.8481 -0.7519 -1.5975 N.am 1 <1> -0.2980 22 C22 -5.1268 -1.4737 -1.6668 C.3 1 <1> 0.0234 23 C23 -6.1346 -0.8142 -0.7298 C.3 1 <1> -0.0454 24 C24 -1.1969 0.2095 -3.5575 C.1 1 <1> 0.0862 25 N25 -0.9513 0.6997 -4.5798 N.1 1 <1> -0.2348 26 C26 4.4470 -2.0522 -1.5092 C.3 1 <1> -0.0428 27 H27 5.5925 3.2352 3.4647 H 1 <1> 0.1869 28 H28 6.8049 1.4821 2.0145 H 1 <1> 0.0718 29 H29 5.0993 1.0962 -1.1680 H 1 <1> 0.0361 30 H30 5.5733 -0.3358 -0.1834 H 1 <1> 0.0361 31 H31 3.2157 -0.6962 0.4094 H 1 <1> 0.0859 32 H32 3.5410 -0.5252 -2.4839 H 1 <1> 0.2034 33 H33 2.0752 -2.3906 -2.5950 H 1 <1> 0.0817 34 H34 1.8973 -2.2898 -0.8053 H 1 <1> 0.0817 35 H35 1.0678 -0.1839 -2.8656 H 1 <1> 0.0353 36 H36 0.2704 1.1786 -1.0256 H 1 <1> 0.0277 37 H37 0.6828 -0.1003 0.1741 H 1 <1> 0.0277 38 H38 2.5975 1.5192 -1.5448 H 1 <1> 0.0398 39 H39 0.4052 2.8147 0.3922 H 1 <1> 0.0578 40 H40 0.7316 4.3320 2.3318 H 1 <1> 0.0576 41 H41 2.9224 4.4000 3.5006 H 1 <1> 0.0599 42 H42 -0.3959 -2.2115 -2.6527 H 1 <1> 0.0292 43 H43 -0.6167 -1.8171 -0.9090 H 1 <1> 0.0292 44 H44 -1.5640 0.3812 -1.5062 H 1 <1> 0.0618 45 H45 -3.7446 0.0232 -0.9742 H 1 <1> 0.1787 46 H46 -5.5197 -1.4388 -2.6936 H 1 <1> 0.0511 47 H47 -4.9825 -2.5188 -1.3557 H 1 <1> 0.0511 48 H48 -7.0879 -1.3600 -0.7877 H 1 <1> 0.0249 49 H49 -5.7637 -0.8500 0.3051 H 1 <1> 0.0249 50 H50 -6.3009 0.2301 -1.0327 H 1 <1> 0.0249 51 H51 5.4188 -1.5414 -1.4411 H 1 <1> 0.0778 52 H52 4.2920 -2.6498 -0.5989 H 1 <1> 0.0778 53 H53 4.4481 -2.7077 -2.3925 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 3 ar 3 3 4 1 4 4 5 2 5 5 1 1 6 4 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 7 1 14 12 13 1 15 13 3 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 2 ar 20 10 17 1 21 17 18 1 22 18 19 1 23 19 20 2 24 19 21 1 25 21 22 1 26 22 23 1 27 18 24 1 28 24 25 3 29 8 26 1 30 1 27 1 31 5 28 1 32 6 29 1 33 6 30 1 34 7 31 1 35 8 32 1 36 9 33 1 37 9 34 1 38 10 35 1 39 11 36 1 40 11 37 1 41 12 38 1 42 14 39 1 43 15 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 21 45 1 49 22 46 1 50 22 47 1 51 23 48 1 52 23 49 1 53 23 50 1 54 26 51 1 55 26 52 1 56 26 53 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 29 30 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:22 2004 @MOLECULE 29 30 1 58 59 1 0 0 SMALL GASTEIGER @ATOM 1 O1 3.9312 1.8177 -0.9041 O.3 1 <1> -0.3730 2 C2 2.8500 2.7364 -1.0827 C.3 1 <1> 0.0649 3 C3 1.6258 2.1316 -0.3706 C.3 1 <1> -0.0037 4 C4 2.2381 1.0405 0.5272 C.3 1 <1> -0.0208 5 C5 3.7579 1.2533 0.3983 C.3 1 <1> 0.0594 6 C6 4.5274 -0.0577 0.5533 C.3 1 <1> -0.0266 7 C7 4.2815 -0.6308 1.9482 C.3 1 <1> -0.0505 8 C8 5.1033 -1.9065 2.1268 C.3 1 <1> -0.0492 9 C9 4.8257 -2.5022 3.5063 C.3 1 <1> -0.0167 10 C10 5.6652 -3.7428 3.6970 C.2 1 <1> 0.0435 11 O11 6.4409 -4.0946 2.8236 O.co2 1 <1> -0.5464 12 O12 5.5598 -4.4465 4.8088 O.co2 1 <1> -0.5464 13 C13 0.6254 1.7168 -1.4655 C.3 1 <1> 0.0085 14 C14 1.0343 2.5547 -2.6912 C.3 1 <1> 0.0641 15 C15 2.5665 2.6760 -2.5952 C.3 1 <1> 0.0004 16 O16 0.6524 1.8997 -3.9036 O.3 1 <1> -0.3911 17 C17 -0.8012 1.9888 -1.0523 C.2 1 <1> -0.0797 18 C18 -1.6787 0.9794 -0.9691 C.2 1 <1> -0.0595 19 C19 -3.1053 1.2514 -0.5559 C.3 1 <1> 0.0734 20 O20 -3.7221 2.1167 -1.5129 O.3 1 <1> -0.3878 21 C21 -3.8763 -0.0661 -0.4892 C.3 1 <1> -0.0232 22 C22 -5.2738 0.1894 0.0733 C.3 1 <1> -0.0504 23 C23 -5.9179 -1.1408 0.4611 C.3 1 <1> -0.0532 24 C24 -7.3310 -0.8890 0.9849 C.3 1 <1> -0.0559 25 C25 -7.9591 -2.2129 1.4109 C.3 1 <1> -0.0653 26 H26 3.0661 3.7474 -0.7439 H 1 <1> 0.0600 27 H27 1.1686 2.8931 0.2578 H 1 <1> 0.0333 28 H28 0.5668 3.5367 -2.6606 H 1 <1> 0.0600 29 H29 -3.1151 1.7273 0.4225 H 1 <1> 0.0637 30 H30 1.9246 1.1670 1.5739 H 1 <1> 0.0294 31 H31 1.9641 0.0360 0.1725 H 1 <1> 0.0294 32 H32 4.1164 1.9495 1.1708 H 1 <1> 0.0596 33 H33 4.1810 -0.7844 -0.1963 H 1 <1> 0.0290 34 H34 5.6048 0.1252 0.4284 H 1 <1> 0.0290 35 H35 4.5881 0.0999 2.7111 H 1 <1> 0.0266 36 H36 3.2156 -0.8742 2.0689 H 1 <1> 0.0266 37 H37 4.8224 -2.6418 1.3584 H 1 <1> 0.0267 38 H38 6.1755 -1.6735 2.0488 H 1 <1> 0.0267 39 H39 5.0863 -1.7725 4.2870 H 1 <1> 0.0308 40 H40 3.7633 -2.7753 3.5878 H 1 <1> 0.0308 41 H41 0.7155 0.6426 -1.6843 H 1 <1> 0.0371 42 H42 3.0612 1.7994 -3.0388 H 1 <1> 0.0315 43 H43 2.9219 3.5948 -3.0844 H 1 <1> 0.0315 44 H44 -0.2950 1.8384 -3.9368 H 1 <1> 0.2098 45 H45 -1.1170 3.0052 -0.8219 H 1 <1> 0.0573 46 H46 -1.3629 -0.0370 -1.1995 H 1 <1> 0.0594 47 H47 -4.6187 2.2833 -1.2466 H 1 <1> 0.2102 48 H48 -3.9714 -0.4941 -1.4980 H 1 <1> 0.0293 49 H49 -3.3510 -0.7727 0.1700 H 1 <1> 0.0293 50 H50 -5.2052 0.8259 0.9678 H 1 <1> 0.0266 51 H51 -5.8987 0.6788 -0.6882 H 1 <1> 0.0266 52 H52 -5.9764 -1.7976 -0.4193 H 1 <1> 0.0265 53 H53 -5.3262 -1.6252 1.2518 H 1 <1> 0.0265 54 H54 -7.2921 -0.2172 1.8550 H 1 <1> 0.0263 55 H55 -7.9482 -0.4409 0.1924 H 1 <1> 0.0263 56 H56 -8.9754 -2.0227 1.7864 H 1 <1> 0.0230 57 H57 -8.0172 -2.8948 0.5498 H 1 <1> 0.0230 58 H58 -7.3611 -2.6711 2.2124 H 1 <1> 0.0230 @BOND 1 1 2 1 2 2 26 1 3 2 3 1 4 3 27 1 5 3 4 1 6 4 5 1 7 5 1 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 10 12 1 15 3 13 1 16 13 14 1 17 14 28 1 18 14 15 1 19 15 2 1 20 14 16 1 21 13 17 1 22 17 18 2 23 18 19 1 24 19 29 1 25 19 20 1 26 19 21 1 27 21 22 1 28 22 23 1 29 23 24 1 30 24 25 1 31 4 30 1 32 4 31 1 33 5 32 1 34 6 33 1 35 6 34 1 36 7 35 1 37 7 36 1 38 8 37 1 39 8 38 1 40 9 39 1 41 9 40 1 42 13 41 1 43 15 42 1 44 15 43 1 45 16 44 1 46 17 45 1 47 18 46 1 48 20 47 1 49 21 48 1 50 21 49 1 51 22 50 1 52 22 51 1 53 23 52 1 54 23 53 1 55 24 54 1 56 24 55 1 57 25 56 1 58 25 57 1 59 25 58 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 17 18 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:22 2004 @MOLECULE 17 18 1 26 27 1 0 0 SMALL GASTEIGER @ATOM 1 S1 1.6086 2.2651 1.6979 S.3 1 <1> -0.0518 2 S2 -0.1593 3.0474 2.3491 S.3 1 <1> -0.0387 3 C3 -1.2114 2.0439 1.3396 C.2 1 <1> 0.1060 4 C4 -0.4133 1.1200 0.5030 C.2 1 <1> 0.1290 5 C5 0.9256 1.0998 0.5540 C.2 1 <1> 0.0804 6 C6 1.7543 0.1898 -0.2679 C.ar 1 <1> 0.0736 7 N7 1.9352 -1.0790 0.1231 N.ar 1 <1> -0.2802 8 C8 2.6774 -1.9369 -0.5902 C.ar 1 <1> 0.0151 9 C9 3.2938 -1.5295 -1.7793 C.ar 1 <1> -0.0373 10 C10 3.1241 -0.2099 -2.2150 C.ar 1 <1> -0.0509 11 C11 2.3427 0.6619 -1.4473 C.ar 1 <1> -0.0273 12 C12 -1.1129 0.1934 -0.4148 C.2 1 <1> 0.2954 13 O13 -0.5317 -0.2542 -1.3896 O.2 1 <1> -0.2950 14 O14 -2.3942 -0.1565 -0.1733 O.3 1 <1> -0.3030 15 C15 -3.0334 -1.0428 -1.0958 C.3 1 <1> 0.0526 16 C16 -4.4575 -1.3254 -0.6260 C.3 1 <1> -0.0426 17 S17 -2.9192 2.1301 1.3320 S.2 1 <1> -0.1002 18 H18 2.8017 -2.9563 -0.2431 H 1 <1> 0.0906 19 H19 3.8937 -2.2256 -2.3543 H 1 <1> 0.0683 20 H20 3.5903 0.1314 -3.1322 H 1 <1> 0.0635 21 H21 2.1952 1.6887 -1.7618 H 1 <1> 0.0691 22 H22 -3.0728 -0.5790 -2.0924 H 1 <1> 0.0542 23 H23 -2.4800 -1.9921 -1.1455 H 1 <1> 0.0542 24 H24 -4.9417 -2.0073 -1.3406 H 1 <1> 0.0250 25 H25 -4.4379 -1.8008 0.3657 H 1 <1> 0.0250 26 H26 -5.0307 -0.3877 -0.5812 H 1 <1> 0.0250 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 6 ar 13 4 12 1 14 12 13 2 15 12 14 1 16 14 15 1 17 15 16 1 18 3 17 2 19 8 18 1 20 9 19 1 21 10 20 1 22 11 21 1 23 15 22 1 24 15 23 1 25 16 24 1 26 16 25 1 27 16 26 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 46 52 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:22 2004 @MOLECULE 46 52 1 84 90 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -6.7436 -0.4218 -0.9860 N.pl3 1 <1> -0.3053 2 C2 -5.6401 0.1450 -0.3054 C.ar 1 <1> 0.0522 3 C3 -4.5585 0.1370 -1.1943 C.ar 1 <1> 0.0032 4 C4 -5.0724 -0.4651 -2.4448 C.2 1 <1> -0.0233 5 C5 -6.3626 -0.7672 -2.2450 C.2 1 <1> 0.0167 6 C6 -7.2669 -1.4024 -3.2740 C.3 1 <1> -0.0280 7 C7 -4.0249 -0.2110 -3.5022 C.3 1 <1> 0.0182 8 C8 -2.5862 -0.4370 -3.0017 C.3 1 <1> 0.0062 9 N9 -1.6130 -0.2242 -4.0827 N.4 1 <1> 0.2334 10 C10 -0.2423 -0.4662 -3.6100 C.3 1 <1> -0.0170 11 C11 0.1290 0.5325 -2.4983 C.3 1 <1> 0.0952 12 C12 -0.9843 0.7356 -1.4986 C.2 1 <1> -0.0578 13 C13 -2.2276 0.2919 -1.7288 C.2 1 <1> 0.0018 14 C14 -3.3172 0.6434 -0.7909 C.ar 1 <1> -0.0157 15 C15 -3.1575 1.1578 0.5013 C.ar 1 <1> -0.0612 16 C16 -4.2391 1.1659 1.3902 C.ar 1 <1> -0.0665 17 C17 -5.4804 0.6595 0.9868 C.ar 1 <1> -0.0416 18 C18 1.3776 0.0676 -1.7876 C.2 1 <1> 0.2078 19 O19 1.2970 -0.7583 -0.8797 O.2 1 <1> -0.3376 20 N20 2.5644 0.5512 -2.1434 N.am 1 <1> -0.2617 21 C21 3.6060 0.7631 -1.1280 C.3 1 <1> 0.2359 22 O22 4.6623 -0.1936 -1.2461 O.3 1 <1> -0.2890 23 C23 4.3147 -1.2487 -0.3457 C.3 1 <1> 0.2892 24 N24 3.5006 -0.6173 0.7030 N.am 1 <1> -0.2150 25 C25 3.2450 -1.4818 1.8641 C.3 1 <1> 0.1231 26 C26 4.4133 -2.3489 2.2682 C.2 1 <1> 0.2215 27 N27 5.4912 -2.4774 1.4998 N.am 1 <1> -0.2730 28 C28 5.6438 -1.7978 0.2052 C.3 1 <1> 0.1176 29 C29 6.6721 -2.5948 -0.6189 C.3 1 <1> -0.0211 30 C30 6.7776 -3.9435 0.1169 C.3 1 <1> -0.0307 31 C31 6.4199 -3.6144 1.5782 C.3 1 <1> 0.0299 32 O32 4.3668 -2.9536 3.3383 O.2 1 <1> -0.3358 33 C33 2.0288 -2.3636 1.5847 C.3 1 <1> -0.0178 34 C34 1.3419 -2.7166 2.9032 C.3 1 <1> -0.0441 35 C35 0.0622 -1.8976 3.0452 C.3 1 <1> -0.0626 36 C36 0.9983 -4.2034 2.9156 C.3 1 <1> -0.0626 37 C37 3.0717 0.5649 0.2703 C.2 1 <1> 0.2566 38 O38 2.3668 1.3548 0.8965 O.2 1 <1> -0.3326 39 O39 3.5199 -2.2873 -0.9241 O.3 1 <1> -0.3441 40 C40 4.1087 2.1897 -1.3443 C.3 1 <1> 0.0142 41 C41 2.9380 3.0879 -1.7336 C.3 1 <1> -0.0574 42 C42 5.1496 2.1986 -2.4601 C.3 1 <1> -0.0574 43 H43 -2.5328 -1.4954 -2.7557 H 1 <1> 0.0905 44 H44 0.4092 1.4874 -2.9381 H 1 <1> 0.0506 45 H45 2.9371 -0.8709 2.7102 H 1 <1> 0.0668 46 H46 6.1904 -0.8922 0.4597 H 1 <1> 0.0629 47 H47 -7.6858 -0.5521 -0.5907 H 1 <1> 0.1872 48 H48 -6.6947 -1.5711 -4.1982 H 1 <1> 0.0274 49 H49 -7.6385 -2.3684 -2.9016 H 1 <1> 0.0274 50 H50 -8.1128 -0.7344 -3.4933 H 1 <1> 0.0274 51 H51 -4.2000 -0.8927 -4.3475 H 1 <1> 0.0365 52 H52 -4.1057 0.8329 -3.8394 H 1 <1> 0.0365 53 H53 -1.8076 -0.8605 -4.8399 H 1 <1> 0.2020 54 H54 -1.6759 0.7275 -4.4087 H 1 <1> 0.2020 55 H55 -0.1668 -1.4863 -3.2054 H 1 <1> 0.0826 56 H56 0.4629 -0.3407 -4.4448 H 1 <1> 0.0826 57 H57 -0.7712 1.2563 -0.5662 H 1 <1> 0.0586 58 H58 -2.1963 1.5498 0.8136 H 1 <1> 0.0582 59 H59 -4.1154 1.5642 2.3907 H 1 <1> 0.0577 60 H60 -6.3179 0.6658 1.6750 H 1 <1> 0.0600 61 H61 2.7481 0.7706 -3.1016 H 1 <1> 0.1821 62 H62 6.3197 -2.7504 -1.6492 H 1 <1> 0.0290 63 H63 7.6493 -2.0899 -0.6290 H 1 <1> 0.0290 64 H64 6.0635 -4.6733 -0.2922 H 1 <1> 0.0285 65 H65 7.7997 -4.3459 0.0590 H 1 <1> 0.0285 66 H66 5.9263 -4.4695 2.0630 H 1 <1> 0.0516 67 H67 7.3171 -3.3278 2.1463 H 1 <1> 0.0516 68 H68 1.3154 -1.8233 0.9451 H 1 <1> 0.0296 69 H69 2.3475 -3.2926 1.0895 H 1 <1> 0.0296 70 H70 2.0172 -2.5033 3.7449 H 1 <1> 0.0296 71 H71 -0.4257 -2.1576 3.9962 H 1 <1> 0.0232 72 H72 0.3022 -0.8241 3.0475 H 1 <1> 0.0232 73 H73 -0.6237 -2.1268 2.2164 H 1 <1> 0.0232 74 H74 1.9256 -4.7861 2.8129 H 1 <1> 0.0232 75 H75 0.5124 -4.4682 3.8662 H 1 <1> 0.0232 76 H76 0.3308 -4.4412 2.0742 H 1 <1> 0.0232 77 H77 3.3364 -2.9422 -0.2608 H 1 <1> 0.2149 78 H78 4.5766 2.5646 -0.4221 H 1 <1> 0.0351 79 H79 3.3082 4.1123 -1.8873 H 1 <1> 0.0234 80 H80 2.4832 2.7274 -2.6680 H 1 <1> 0.0234 81 H81 2.1873 3.0953 -0.9296 H 1 <1> 0.0234 82 H82 5.9893 1.5493 -2.1717 H 1 <1> 0.0234 83 H83 4.7050 1.8168 -3.3909 H 1 <1> 0.0234 84 H84 5.5244 3.2210 -2.6153 H 1 <1> 0.0234 @BOND 1 1 2 1 2 2 3 ar 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 4 7 1 8 7 8 1 9 8 43 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 44 1 14 11 12 1 15 12 13 2 16 13 8 1 17 13 14 1 18 14 3 ar 19 14 15 ar 20 15 16 ar 21 16 17 ar 22 17 2 ar 23 11 18 1 24 18 19 2 25 18 20 1 26 20 21 1 27 21 22 1 28 22 23 1 29 23 24 1 30 24 25 1 31 25 45 1 32 25 26 1 33 26 27 1 34 27 28 1 35 28 46 1 36 28 23 1 37 28 29 1 38 29 30 1 39 30 31 1 40 31 27 1 41 26 32 2 42 25 33 1 43 33 34 1 44 34 35 1 45 34 36 1 46 24 37 1 47 37 21 1 48 37 38 2 49 23 39 1 50 21 40 1 51 40 41 1 52 40 42 1 53 1 47 1 54 6 48 1 55 6 49 1 56 6 50 1 57 7 51 1 58 7 52 1 59 9 53 1 60 9 54 1 61 10 55 1 62 10 56 1 63 12 57 1 64 15 58 1 65 16 59 1 66 17 60 1 67 20 61 1 68 29 62 1 69 29 63 1 70 30 64 1 71 30 65 1 72 31 66 1 73 31 67 1 74 33 68 1 75 33 69 1 76 34 70 1 77 35 71 1 78 35 72 1 79 35 73 1 80 36 74 1 81 36 75 1 82 36 76 1 83 39 77 1 84 40 78 1 85 41 79 1 86 41 80 1 87 41 81 1 88 42 82 1 89 42 83 1 90 42 84 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 69 74 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:22 2004 @MOLECULE 69 74 1 139 144 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -8.0575 -1.7270 -2.5652 N.4 1 <1> 0.2485 2 C2 -7.8800 -1.5024 -4.0325 C.3 1 <1> 0.0162 3 C3 -9.0531 -0.8048 -4.6786 C.ar 1 <1> 0.0199 4 C4 -9.9937 -0.1058 -3.9125 C.ar 1 <1> -0.0179 5 C5 -11.0716 0.5316 -4.5384 C.ar 1 <1> -0.0153 6 C6 -11.2090 0.4702 -5.9302 C.ar 1 <1> 0.1021 7 C7 -10.2684 -0.2288 -6.6963 C.ar 1 <1> 0.1023 8 C8 -9.1905 -0.8663 -6.0705 C.ar 1 <1> -0.0103 9 O9 -10.4029 -0.2889 -8.0584 O.3 1 <1> -0.3577 10 C10 -9.4308 -1.0338 -8.7967 C.3 1 <1> 0.0324 11 O11 -12.2638 1.0940 -6.5427 O.3 1 <1> -0.3577 12 C12 -13.1989 1.7956 -5.7191 C.3 1 <1> 0.0324 13 C13 -9.8721 -0.0220 -2.4098 C.3 1 <1> 0.0178 14 C14 -8.4919 -0.4657 -1.8903 C.3 1 <1> -0.0247 15 C15 -7.6215 -2.8358 -4.7325 C.3 1 <1> 0.0254 16 C16 -6.2369 -2.8279 -5.3349 C.ar 1 <1> -0.0257 17 C17 -5.3620 -3.8937 -5.0926 C.ar 1 <1> -0.0157 18 C18 -4.0783 -3.8864 -5.6511 C.ar 1 <1> 0.1021 19 C19 -3.6694 -2.8132 -6.4518 C.ar 1 <1> 0.1018 20 C20 -4.5442 -1.7474 -6.6941 C.ar 1 <1> -0.0188 21 C21 -5.8280 -1.7548 -6.1356 C.ar 1 <1> -0.0424 22 O22 -2.4131 -2.8061 -6.9984 O.3 1 <1> -0.3577 23 C23 -2.0401 -1.6888 -7.8092 C.3 1 <1> 0.0324 24 O24 -3.2222 -4.9293 -5.4140 O.3 1 <1> -0.3577 25 C25 -3.7316 -6.0719 -4.7213 C.3 1 <1> 0.0324 26 C26 -6.7779 -2.2134 -1.9643 C.3 1 <1> -0.0152 27 C27 -5.7012 -1.1408 -2.1216 C.3 1 <1> 0.0865 28 C28 -4.4762 -1.5378 -1.3330 C.2 1 <1> 0.2596 29 O29 -4.5001 -2.5342 -0.6295 O.2 1 <1> -0.2963 30 O30 -3.3545 -0.7901 -1.4064 O.3 1 <1> -0.3029 31 C31 -2.2122 -1.2184 -0.6605 C.3 1 <1> 0.0566 32 C32 -1.0761 -0.2138 -0.8470 C.3 1 <1> -0.0302 33 C33 0.1586 -0.6940 -0.0856 C.3 1 <1> -0.0492 34 C34 1.2808 0.3321 -0.2362 C.3 1 <1> -0.0302 35 C35 2.5293 -0.1686 0.4886 C.3 1 <1> 0.0566 36 O36 3.5666 0.8101 0.3828 O.3 1 <1> -0.3029 37 C37 4.7652 0.5255 0.9349 C.2 1 <1> 0.2596 38 O38 4.9440 -0.5490 1.4845 O.2 1 <1> -0.2963 39 C39 5.8846 1.5370 0.8723 C.3 1 <1> 0.0865 40 C40 7.0784 1.0261 1.6777 C.3 1 <1> -0.0152 41 N41 8.2557 1.9173 1.4434 N.4 1 <1> 0.2485 42 C42 7.9579 3.2972 1.9356 C.3 1 <1> 0.0162 43 C43 9.0039 4.3128 1.5425 C.ar 1 <1> 0.0199 44 C44 9.9131 4.0557 0.5094 C.ar 1 <1> -0.0179 45 C45 10.8725 5.0158 0.1662 C.ar 1 <1> -0.0153 46 C46 10.9227 6.2330 0.8560 C.ar 1 <1> 0.1021 47 C47 10.0135 6.4901 1.8891 C.ar 1 <1> 0.1023 48 C48 9.0541 5.5300 2.2323 C.ar 1 <1> -0.0103 49 O49 10.0627 7.6812 2.5641 O.3 1 <1> -0.3577 50 C50 9.1163 7.8973 3.6142 C.3 1 <1> 0.0324 51 O51 11.8616 7.1725 0.5201 O.3 1 <1> -0.3577 52 C52 12.7624 6.8693 -0.5483 C.3 1 <1> 0.0324 53 C53 9.8836 2.7524 -0.2526 C.3 1 <1> 0.0178 54 C54 8.5965 1.9417 -0.0120 C.3 1 <1> -0.0247 55 C55 7.7976 3.2812 3.4551 C.3 1 <1> 0.0254 56 C56 6.3791 3.6528 3.8155 C.ar 1 <1> -0.0257 57 C57 5.6441 2.8434 4.6899 C.ar 1 <1> -0.0157 58 C58 4.3290 3.1879 5.0241 C.ar 1 <1> 0.1021 59 C59 3.7488 4.3418 4.4838 C.ar 1 <1> 0.1018 60 C60 4.4838 5.1512 3.6094 C.ar 1 <1> -0.0188 61 C61 5.7989 4.8067 3.2752 C.ar 1 <1> -0.0424 62 O62 2.4618 4.6789 4.8108 O.3 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-4.4725 H 1 <1> 0.0719 85 H85 -4.2276 -0.9165 -7.3141 H 1 <1> 0.0716 86 H86 -6.5054 -0.9296 -6.3232 H 1 <1> 0.0696 87 H87 -1.0108 -1.8349 -8.1687 H 1 <1> 0.0492 88 H88 -2.7143 -1.6119 -8.6749 H 1 <1> 0.0492 89 H89 -2.0843 -0.7635 -7.2161 H 1 <1> 0.0492 90 H90 -2.9260 -6.8129 -4.6119 H 1 <1> 0.0492 91 H91 -4.0858 -5.7778 -3.7223 H 1 <1> 0.0492 92 H92 -4.5560 -6.5212 -5.2943 H 1 <1> 0.0492 93 H93 -6.9228 -2.4180 -0.8933 H 1 <1> 0.0826 94 H94 -6.4477 -3.1275 -2.4794 H 1 <1> 0.0826 95 H95 -5.4254 -1.0418 -3.1818 H 1 <1> 0.0485 96 H96 -6.0742 -0.1790 -1.7397 H 1 <1> 0.0485 97 H97 -2.4648 -1.2757 0.4085 H 1 <1> 0.0546 98 H98 -1.8794 -2.2031 -1.0205 H 1 <1> 0.0546 99 H99 -0.8251 -0.1285 -1.9145 H 1 <1> 0.0286 100 H100 -1.3778 0.7679 -0.4530 H 1 <1> 0.0286 101 H101 -0.0814 -0.8050 0.9821 H 1 <1> 0.0267 102 H102 0.4988 -1.6564 -0.4956 H 1 <1> 0.0267 103 H103 1.5189 0.4709 -1.3011 H 1 <1> 0.0286 104 H104 0.9721 1.2903 0.2070 H 1 <1> 0.0286 105 H105 2.3023 -0.3332 1.5522 H 1 <1> 0.0546 106 H106 2.8763 -1.1061 0.0297 H 1 <1> 0.0546 107 H107 6.1965 1.6840 -0.1722 H 1 <1> 0.0485 108 H108 5.5484 2.4924 1.3013 H 1 <1> 0.0485 109 H109 6.8349 1.0325 2.7504 H 1 <1> 0.0826 110 H110 7.3351 0.0056 1.3575 H 1 <1> 0.0826 111 H111 11.5765 4.8167 -0.6337 H 1 <1> 0.0719 112 H112 8.3501 5.7291 3.0322 H 1 <1> 0.0721 113 H113 9.2875 8.8920 4.0515 H 1 <1> 0.0492 114 H114 8.0934 7.8542 3.2120 H 1 <1> 0.0492 115 H115 9.2440 7.1351 4.3970 H 1 <1> 0.0492 116 H116 13.4469 7.7184 -0.6915 H 1 <1> 0.0492 117 H117 13.3503 5.9733 -0.3004 H 1 <1> 0.0492 118 H118 12.1989 6.7028 -1.4782 H 1 <1> 0.0492 119 H119 9.9534 2.9668 -1.3292 H 1 <1> 0.0376 120 H120 10.7376 2.1351 0.0630 H 1 <1> 0.0376 121 H121 7.7624 2.4040 -0.5601 H 1 <1> 0.0819 122 H122 8.7434 0.9071 -0.3555 H 1 <1> 0.0819 123 H123 8.0110 2.2739 3.8421 H 1 <1> 0.0383 124 H124 8.4834 4.0109 3.9102 H 1 <1> 0.0383 125 H125 6.0933 1.9499 5.1082 H 1 <1> 0.0719 126 H126 4.0346 6.0447 3.1911 H 1 <1> 0.0716 127 H127 6.3680 5.4334 2.5981 H 1 <1> 0.0696 128 H128 0.8772 5.9897 4.5873 H 1 <1> 0.0492 129 H129 2.5028 6.7384 4.5205 H 1 <1> 0.0492 130 H130 1.8952 5.7668 3.1306 H 1 <1> 0.0492 131 H131 3.5751 0.7753 7.1650 H 1 <1> 0.0492 132 H132 4.6705 0.6105 5.7576 H 1 <1> 0.0492 133 H133 5.1149 1.6894 7.1299 H 1 <1> 0.0492 134 H134 9.1200 1.3196 3.2905 H 1 <1> 0.0778 135 H135 9.5761 0.2980 1.8919 H 1 <1> 0.0778 136 H136 10.2933 1.9389 2.0873 H 1 <1> 0.0778 137 H137 -10.0306 -2.4919 -2.7586 H 1 <1> 0.0778 138 H138 -8.7425 -3.7347 -2.8223 H 1 <1> 0.0778 139 H139 -9.1910 -2.9747 -1.2520 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 68 1 3 2 3 1 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 3 ar 10 7 9 1 11 9 10 1 12 6 11 1 13 11 12 1 14 4 13 1 15 13 14 1 16 14 1 1 17 2 15 1 18 15 16 1 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 16 ar 25 19 22 1 26 22 23 1 27 18 24 1 28 24 25 1 29 1 26 1 30 26 27 1 31 27 28 1 32 28 29 2 33 28 30 1 34 30 31 1 35 31 32 1 36 32 33 1 37 33 34 1 38 34 35 1 39 35 36 1 40 36 37 1 41 37 38 2 42 37 39 1 43 39 40 1 44 40 41 1 45 41 42 1 46 42 69 1 47 42 43 1 48 43 44 ar 49 44 45 ar 50 45 46 ar 51 46 47 ar 52 47 48 ar 53 48 43 ar 54 47 49 1 55 49 50 1 56 46 51 1 57 51 52 1 58 44 53 1 59 53 54 1 60 54 41 1 61 42 55 1 62 55 56 1 63 56 57 ar 64 57 58 ar 65 58 59 ar 66 59 60 ar 67 60 61 ar 68 61 56 ar 69 59 62 1 70 62 63 1 71 58 64 1 72 64 65 1 73 41 66 1 74 1 67 1 75 5 70 1 76 8 71 1 77 10 72 1 78 10 73 1 79 10 74 1 80 12 75 1 81 12 76 1 82 12 77 1 83 13 78 1 84 13 79 1 85 14 80 1 86 14 81 1 87 15 82 1 88 15 83 1 89 17 84 1 90 20 85 1 91 21 86 1 92 23 87 1 93 23 88 1 94 23 89 1 95 25 90 1 96 25 91 1 97 25 92 1 98 26 93 1 99 26 94 1 100 27 95 1 101 27 96 1 102 31 97 1 103 31 98 1 104 32 99 1 105 32 100 1 106 33 101 1 107 33 102 1 108 34 103 1 109 34 104 1 110 35 105 1 111 35 106 1 112 39 107 1 113 39 108 1 114 40 109 1 115 40 110 1 116 45 111 1 117 48 112 1 118 50 113 1 119 50 114 1 120 50 115 1 121 52 116 1 122 52 117 1 123 52 118 1 124 53 119 1 125 53 120 1 126 54 121 1 127 54 122 1 128 55 123 1 129 55 124 1 130 57 125 1 131 60 126 1 132 61 127 1 133 63 128 1 134 63 129 1 135 63 130 1 136 65 131 1 137 65 132 1 138 65 133 1 139 66 134 1 140 66 135 1 141 66 136 1 142 67 137 1 143 67 138 1 144 67 139 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 13 14 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:23 2004 @MOLECULE 13 14 1 20 21 1 0 0 SMALL GASTEIGER @ATOM 1 S1 0.4702 2.6063 -0.6869 S.3 1 <1> -0.0547 2 S2 2.4997 2.8023 -0.7505 S.3 1 <1> -0.0416 3 C3 2.8806 1.1286 -0.3186 C.2 1 <1> 0.0863 4 C4 1.6432 0.3446 -0.1074 C.2 1 <1> 0.0121 5 C5 0.4283 0.8936 -0.2422 C.2 1 <1> 0.0606 6 C6 -0.8289 0.1396 -0.0387 C.ar 1 <1> 0.0713 7 N7 -1.0157 -1.0248 -0.6750 N.ar 1 <1> -0.2804 8 C8 -2.1382 -1.7401 -0.5200 C.ar 1 <1> 0.0151 9 C9 -3.1620 -1.2880 0.3211 C.ar 1 <1> -0.0373 10 C10 -2.9973 -0.0749 1.0003 C.ar 1 <1> -0.0509 11 C11 -1.8129 0.6488 0.8171 C.ar 1 <1> -0.0275 12 C12 1.7528 -1.1133 0.2702 C.3 1 <1> -0.0292 13 S13 4.4644 0.5021 -0.1660 S.2 1 <1> -0.1031 14 H14 -2.2547 -2.6779 -1.0510 H 1 <1> 0.0906 15 H15 -4.0690 -1.8687 0.4447 H 1 <1> 0.0683 16 H16 -3.7744 0.2981 1.6576 H 1 <1> 0.0635 17 H17 -1.6598 1.5909 1.3311 H 1 <1> 0.0691 18 H18 2.8161 -1.3876 0.3347 H 1 <1> 0.0293 19 H19 1.2789 -1.2842 1.2480 H 1 <1> 0.0293 20 H20 1.2680 -1.7366 -0.4955 H 1 <1> 0.0293 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 6 ar 13 4 12 1 14 3 13 2 15 8 14 1 16 9 15 1 17 10 16 1 18 11 17 1 19 12 18 1 20 12 19 1 21 12 20 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 13 14 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:23 2004 @MOLECULE 13 14 1 19 20 1 0 0 SMALL GASTEIGER @ATOM 1 S1 0.7605 1.9139 1.8053 S.3 1 <1> -0.0477 2 S2 2.7949 2.0178 1.9152 S.3 1 <1> -0.0047 3 C3 3.1291 0.7592 0.7164 C.2 1 <1> 0.2179 4 C4 1.8703 0.1993 0.1757 C.2 1 <1> 0.0455 5 C5 0.6710 0.6350 0.5849 C.2 1 <1> 0.0715 6 C6 -0.6068 0.0980 0.0659 C.ar 1 <1> 0.0973 7 N7 -0.9274 0.2532 -1.2259 N.ar 1 <1> -0.2682 8 C8 -2.0820 -0.2296 -1.7048 C.ar 1 <1> 0.0404 9 C9 -2.9675 -0.9035 -0.8553 C.ar 1 <1> 0.0396 10 N10 -2.6395 -1.0544 0.4352 N.ar 1 <1> -0.2779 11 C11 -1.4869 -0.5746 0.9220 C.ar 1 <1> 0.0495 12 C12 1.9392 -0.8923 -0.8653 C.3 1 <1> -0.0247 13 O13 4.2554 0.3985 0.3784 O.2 1 <1> -0.3216 14 H14 -2.3308 -0.0982 -2.7517 H 1 <1> 0.0977 15 H15 -3.9034 -1.2969 -1.2353 H 1 <1> 0.0977 16 H16 -1.2383 -0.7060 1.9689 H 1 <1> 0.0985 17 H17 2.9945 -1.1197 -1.0765 H 1 <1> 0.0298 18 H18 1.4454 -1.8006 -0.4896 H 1 <1> 0.0298 19 H19 1.4524 -0.5572 -1.7930 H 1 <1> 0.0298 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 6 ar 13 4 12 1 14 3 13 2 15 8 14 1 16 9 15 1 17 11 16 1 18 12 17 1 19 12 18 1 20 12 19 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 36 36 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:23 2004 @MOLECULE 36 36 1 66 66 1 0 0 SMALL GASTEIGER @ATOM 1 I1 6.6865 -0.0939 1.0893 I 1 <1> -0.1231 2 C2 4.6792 -0.1119 1.7059 C.ar 1 <1> 0.0712 3 C3 4.3016 -0.8415 2.8395 C.ar 1 <1> 0.1140 4 C4 2.9634 -0.8535 3.2506 C.ar 1 <1> 0.0557 5 C5 2.0027 -0.1358 2.5280 C.ar 1 <1> 0.0886 6 C6 2.3803 0.5938 1.3944 C.ar 1 <1> 0.0557 7 C7 3.7185 0.6058 0.9834 C.ar 1 <1> 0.1137 8 N8 4.1001 1.3433 -0.1624 N.am 1 <1> -0.2332 9 C9 4.0635 0.7113 -1.4891 C.3 1 <1> 0.0343 10 C10 4.4920 2.6082 -0.0389 C.2 1 <1> 0.2135 11 O11 4.5135 3.1400 1.0700 O.2 1 <1> -0.3303 12 C12 4.9103 3.3916 -1.2601 C.3 1 <1> 0.0194 13 I13 0.9393 1.6703 0.3106 I 1 <1> -0.1249 14 C14 0.5880 -0.1485 2.9626 C.2 1 <1> 0.2391 15 O15 0.1736 0.7159 3.7332 O.2 1 <1> -0.3304 16 N16 -0.2352 -1.0946 2.5198 N.am 1 <1> -0.2802 17 C17 -1.6199 -1.1525 3.0100 C.3 1 <1> 0.0577 18 C18 -2.5246 -0.3490 2.0769 C.3 1 <1> 0.1032 19 O19 -2.0840 1.0110 2.0404 O.3 1 <1> -0.3872 20 C20 -3.9630 -0.4048 2.5894 C.3 1 <1> 0.1112 21 O21 -4.3331 -1.7661 2.8235 O.3 1 <1> -0.3865 22 C22 -4.8990 0.2055 1.5472 C.3 1 <1> 0.1114 23 O23 -4.4173 1.4989 1.1731 O.3 1 <1> -0.3865 24 C24 -6.3025 0.3357 2.1372 C.3 1 <1> 0.1065 25 O25 -6.7079 -0.9215 2.6849 O.3 1 <1> -0.3869 26 C26 -7.2801 0.7519 1.0391 C.3 1 <1> 0.0727 27 O27 -8.6202 0.6326 1.5236 O.3 1 <1> -0.3924 28 C28 0.2395 -2.0824 1.5401 C.3 1 <1> 0.0183 29 I29 2.3970 -1.9480 4.9510 I 1 <1> -0.1249 30 N30 5.2726 -1.5669 3.5698 N.am 1 <1> -0.2279 31 C31 5.8010 -2.8306 3.0362 C.3 1 <1> 0.0686 32 C32 4.9396 -3.9919 3.5304 C.3 1 <1> 0.0671 33 O33 5.5337 -5.2297 3.1307 O.3 1 <1> -0.3928 34 C34 5.7071 -1.1053 4.7390 C.2 1 <1> 0.2138 35 O35 5.2232 -0.0787 5.2132 O.2 1 <1> -0.3303 36 C36 6.7945 -1.8416 5.4843 C.3 1 <1> 0.0194 37 H37 3.7156 -0.3267 -1.3818 H 1 <1> 0.0519 38 H38 3.3685 1.2559 -2.1450 H 1 <1> 0.0519 39 H39 5.0709 0.7076 -1.9307 H 1 <1> 0.0519 40 H40 5.1971 4.4081 -0.9526 H 1 <1> 0.0348 41 H41 5.7727 2.9059 -1.7401 H 1 <1> 0.0348 42 H42 4.0726 3.4551 -1.9701 H 1 <1> 0.0348 43 H43 -1.9655 -2.1966 3.0290 H 1 <1> 0.0543 44 H44 -1.6764 -0.7203 4.0199 H 1 <1> 0.0543 45 H45 -2.4935 -0.7790 1.0649 H 1 <1> 0.0640 46 H46 -2.6506 1.5042 1.4588 H 1 <1> 0.2100 47 H47 -4.0497 0.1715 3.5223 H 1 <1> 0.0647 48 H48 -5.2278 -1.7930 3.1416 H 1 <1> 0.2100 49 H49 -4.9473 -0.4455 0.6619 H 1 <1> 0.0647 50 H50 -5.0037 1.8719 0.5254 H 1 <1> 0.2100 51 H51 -6.3070 1.1046 2.9238 H 1 <1> 0.0643 52 H52 -7.5806 -0.8330 3.0496 H 1 <1> 0.2100 53 H53 -7.0967 1.7981 0.7533 H 1 <1> 0.0584 54 H54 -7.1585 0.0972 0.1636 H 1 <1> 0.0584 55 H55 -9.2220 0.8928 0.8361 H 1 <1> 0.2095 56 H56 1.2925 -1.8723 1.3011 H 1 <1> 0.0480 57 H57 0.1632 -3.0955 1.9618 H 1 <1> 0.0480 58 H58 -0.3574 -2.0137 0.6188 H 1 <1> 0.0480 59 H59 5.7753 -2.8110 1.9367 H 1 <1> 0.0578 60 H60 6.8336 -2.9799 3.3846 H 1 <1> 0.0578 61 H61 4.8737 -3.9667 4.6281 H 1 <1> 0.0580 62 H62 3.9329 -3.9224 3.0925 H 1 <1> 0.0580 63 H63 4.9932 -5.9467 3.4411 H 1 <1> 0.2095 64 H64 7.0124 -1.3067 6.4205 H 1 <1> 0.0348 65 H65 6.4602 -2.8617 5.7242 H 1 <1> 0.0348 66 H66 7.7081 -1.8803 4.8730 H 1 <1> 0.0348 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 1 9 8 9 1 10 8 10 1 11 10 11 2 12 10 12 1 13 6 13 1 14 5 14 1 15 14 15 2 16 14 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 18 20 1 21 20 21 1 22 20 22 1 23 22 23 1 24 22 24 1 25 24 25 1 26 24 26 1 27 26 27 1 28 16 28 1 29 4 29 1 30 3 30 1 31 30 31 1 32 31 32 1 33 32 33 1 34 30 34 1 35 34 35 2 36 34 36 1 37 9 37 1 38 9 38 1 39 9 39 1 40 12 40 1 41 12 41 1 42 12 42 1 43 17 43 1 44 17 44 1 45 18 45 1 46 19 46 1 47 20 47 1 48 21 48 1 49 22 49 1 50 23 50 1 51 24 51 1 52 25 52 1 53 26 53 1 54 26 54 1 55 27 55 1 56 28 56 1 57 28 57 1 58 28 58 1 59 31 59 1 60 31 60 1 61 32 61 1 62 32 62 1 63 33 63 1 64 36 64 1 65 36 65 1 66 36 66 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 23 24 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:23 2004 @MOLECULE 23 24 1 39 40 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -0.9874 -1.4799 -1.7414 S.o2 1 <1> 0.0160 2 O2 0.0366 -0.9589 -2.5928 O.2 1 <1> -0.2045 3 O3 -2.2691 -1.1054 -2.2532 O.2 1 <1> -0.2045 4 N4 -0.7910 -0.8307 -0.1282 N.am 1 <1> -0.2065 5 C5 -0.9376 0.6314 -0.1671 C.3 1 <1> 0.1189 6 C6 -2.2075 1.0440 0.6002 C.3 1 <1> 0.1112 7 C7 -2.0826 2.5026 1.0782 C.3 1 <1> 0.0881 8 O8 -0.9388 2.6608 1.9219 O.3 1 <1> -0.3497 9 C9 0.2372 2.2491 1.3524 C.ar 1 <1> 0.0780 10 C10 0.3257 1.2810 0.3450 C.ar 1 <1> 0.0207 11 C11 1.5754 0.9252 -0.1762 C.ar 1 <1> -0.0231 12 C12 2.7367 1.5374 0.3102 C.ar 1 <1> 0.0748 13 C13 2.6483 2.5055 1.3176 C.ar 1 <1> -0.0287 14 C14 1.3986 2.8614 1.8387 C.ar 1 <1> -0.0234 15 C15 4.0310 1.1689 -0.2296 C.1 1 <1> 0.1031 16 N16 5.0665 0.8741 -0.6614 N.1 1 <1> -0.2374 17 C17 -3.3407 2.9118 1.8386 C.3 1 <1> -0.0361 18 C18 -1.9777 3.4378 -0.1231 C.3 1 <1> -0.0361 19 O19 -3.3390 0.9285 -0.2666 O.3 1 <1> -0.3864 20 C20 -1.8151 -1.4024 0.7581 C.3 1 <1> 0.0397 21 C21 -0.8643 -3.2848 -1.6846 C.3 1 <1> 0.0758 22 H22 -1.0609 0.8562 -1.2245 H 1 <1> 0.0671 23 H23 -2.3308 0.3938 1.4638 H 1 <1> 0.0648 24 H24 1.6438 0.1757 -0.9564 H 1 <1> 0.0691 25 H25 3.5475 2.9795 1.6942 H 1 <1> 0.0688 26 H26 1.3302 3.6110 2.6187 H 1 <1> 0.0694 27 H27 -3.2343 3.9546 2.1721 H 1 <1> 0.0255 28 H28 -4.2187 2.8340 1.1806 H 1 <1> 0.0255 29 H29 -3.4735 2.2660 2.7191 H 1 <1> 0.0255 30 H30 -1.8893 4.4737 0.2361 H 1 <1> 0.0255 31 H31 -1.0862 3.1873 -0.7167 H 1 <1> 0.0255 32 H32 -2.8799 3.3506 -0.7463 H 1 <1> 0.0255 33 H33 -3.4134 0.0279 -0.5597 H 1 <1> 0.2100 34 H34 -1.6846 -0.9894 1.7693 H 1 <1> 0.0514 35 H35 -2.8181 -1.1398 0.3907 H 1 <1> 0.0514 36 H36 -1.7058 -2.4961 0.8011 H 1 <1> 0.0514 37 H37 0.1238 -3.5641 -1.2901 H 1 <1> 0.0511 38 H38 -1.6425 -3.6932 -1.0232 H 1 <1> 0.0511 39 H39 -0.9763 -3.7005 -2.6968 H 1 <1> 0.0511 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 1 5 5 22 1 6 5 6 1 7 6 23 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 ar 12 10 5 1 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 9 ar 18 12 15 1 19 15 16 3 20 7 17 1 21 7 18 1 22 6 19 1 23 4 20 1 24 1 21 1 25 11 24 1 26 13 25 1 27 14 26 1 28 17 27 1 29 17 28 1 30 17 29 1 31 18 30 1 32 18 31 1 33 18 32 1 34 19 33 1 35 20 34 1 36 20 35 1 37 20 36 1 38 21 37 1 39 21 38 1 40 21 39 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 29 34 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:23 2004 @MOLECULE 29 34 1 44 49 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.8116 -2.2488 2.1416 N.pl3 1 <1> -0.2904 2 C2 -0.2046 -1.3218 1.2616 C.ar 1 <1> 0.0879 3 C3 1.1412 -1.0406 0.9974 C.ar 1 <1> 0.0879 4 N4 2.3336 -1.5912 1.5237 N.pl3 1 <1> -0.2904 5 C5 3.4382 -0.9490 0.9157 C.ar 1 <1> 0.0586 6 C6 2.9578 0.0034 0.0089 C.ar 1 <1> 0.0085 7 C7 1.4799 -0.0558 0.0618 C.ar 1 <1> 0.0228 8 C8 0.4729 0.6479 -0.6097 C.ar 1 <1> 0.0634 9 C9 -0.8729 0.3667 -0.3455 C.ar 1 <1> 0.0634 10 C10 -1.2116 -0.6181 0.5901 C.ar 1 <1> 0.0228 11 C11 -2.5063 -1.1394 1.0827 C.ar 1 <1> 0.0085 12 C12 -2.2171 -2.1317 2.0269 C.ar 1 <1> 0.0586 13 C13 -3.2588 -2.8108 2.6702 C.ar 1 <1> -0.0362 14 C14 -4.5897 -2.4975 2.3691 C.ar 1 <1> -0.0379 15 C15 -4.8789 -1.5051 1.4249 C.ar 1 <1> 0.0565 16 C16 -3.8372 -0.8261 0.7817 C.ar 1 <1> -0.0304 17 O17 -6.1812 -1.1986 1.1303 O.3 1 <1> -0.3685 18 C18 -7.2112 -1.9111 1.8204 C.3 1 <1> 0.0301 19 C19 -1.6540 1.2768 -1.2126 C.2 1 <1> 0.2444 20 N20 -0.8022 2.0181 -1.9155 N.am 1 <1> -0.2198 21 C21 0.4621 1.7204 -1.6295 C.2 1 <1> 0.2444 22 O22 1.4550 2.2476 -2.1284 O.2 1 <1> -0.3275 23 O23 -2.8810 1.3373 -1.2730 O.2 1 <1> -0.3275 24 C24 3.8565 0.7825 -0.7297 C.ar 1 <1> -0.0304 25 C25 5.2355 0.6091 -0.5615 C.ar 1 <1> 0.0565 26 C26 5.7158 -0.3434 0.3452 C.ar 1 <1> -0.0379 27 C27 4.8172 -1.1224 1.0838 C.ar 1 <1> -0.0362 28 O28 6.1149 1.3714 -1.2843 O.3 1 <1> -0.3685 29 C29 7.5139 1.1513 -1.0867 C.3 1 <1> 0.0301 30 H30 -0.3127 -2.9012 2.7632 H 1 <1> 0.1927 31 H31 2.3885 -2.3365 2.2325 H 1 <1> 0.1927 32 H32 -3.0349 -3.5791 3.4014 H 1 <1> 0.0616 33 H33 -5.3963 -3.0233 2.8671 H 1 <1> 0.0614 34 H34 -4.0611 -0.0577 0.0506 H 1 <1> 0.0620 35 H35 -8.1906 -1.5504 1.4730 H 1 <1> 0.0488 36 H36 -7.1299 -2.9873 1.6079 H 1 <1> 0.0488 37 H37 -7.1282 -1.7353 2.9030 H 1 <1> 0.0488 38 H38 -1.0786 2.7142 -2.5781 H 1 <1> 0.2088 39 H39 3.4846 1.5200 -1.4318 H 1 <1> 0.0620 40 H40 6.7835 -0.4777 0.4753 H 1 <1> 0.0614 41 H41 5.1891 -1.8598 1.7859 H 1 <1> 0.0616 42 H42 8.0794 1.8367 -1.7351 H 1 <1> 0.0488 43 H43 7.7803 1.3489 -0.0379 H 1 <1> 0.0488 44 H44 7.7715 0.1149 -1.3502 H 1 <1> 0.0488 @BOND 1 1 2 1 2 2 3 ar 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 3 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 2 ar 12 10 11 ar 13 11 12 ar 14 12 1 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 11 ar 20 15 17 1 21 17 18 1 22 9 19 1 23 19 20 1 24 20 21 1 25 21 8 1 26 21 22 2 27 19 23 2 28 6 24 ar 29 24 25 ar 30 25 26 ar 31 26 27 ar 32 27 5 ar 33 25 28 1 34 28 29 1 35 1 30 1 36 4 31 1 37 13 32 1 38 14 33 1 39 16 34 1 40 18 35 1 41 18 36 1 42 18 37 1 43 20 38 1 44 24 39 1 45 26 40 1 46 27 41 1 47 29 42 1 48 29 43 1 49 29 44 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 33 36 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:23 2004 @MOLECULE 33 36 1 69 72 1 0 0 SMALL GASTEIGER @ATOM 1 N1 5.4406 0.2087 1.4422 N.am 1 <1> -0.2848 2 C2 4.0692 0.6345 1.1276 C.3 1 <1> 0.0457 3 C3 3.1666 -0.5169 0.6468 C.3 1 <1> -0.0058 4 C4 1.7795 -0.0035 0.2176 C.3 1 <1> -0.0304 5 C5 1.1071 0.8080 1.3404 C.3 1 <1> -0.0342 6 C6 -0.2799 1.3214 0.9112 C.3 1 <1> -0.0303 7 C7 -1.1825 0.1700 0.4304 C.3 1 <1> -0.0044 8 C8 -2.5840 0.7943 0.2972 C.3 1 <1> 0.0689 9 C9 -2.6456 1.8357 1.4300 C.3 1 <1> -0.0274 10 C10 -1.1927 2.1684 1.8173 C.3 1 <1> -0.0472 11 O11 -3.6016 -0.1972 0.4600 O.3 1 <1> -0.2996 12 C12 -4.4562 -0.4025 -0.5647 C.2 1 <1> 0.3368 13 O13 -4.3234 0.2220 -1.6042 O.2 1 <1> -0.2944 14 N14 -5.4429 -1.2857 -0.4409 N.am 1 <1> -0.2567 15 C15 -5.6218 -2.0156 0.8225 C.3 1 <1> 0.0310 16 C16 -6.5825 -1.2448 1.7236 C.3 1 <1> -0.0446 17 C17 -6.3545 -1.5320 -1.5675 C.3 1 <1> 0.0310 18 C18 -5.8162 -2.6806 -2.4157 C.3 1 <1> -0.0446 19 C19 -0.5101 -0.6416 -0.6924 C.3 1 <1> -0.0449 20 C20 0.8769 -1.1549 -0.2632 C.3 1 <1> -0.0488 21 C21 -1.3253 -0.8766 1.5317 C.3 1 <1> -0.0572 22 C22 2.0098 1.9594 1.8212 C.3 1 <1> -0.0476 23 C23 3.3968 1.4460 2.2504 C.3 1 <1> -0.0294 24 C24 3.9057 -1.3844 -0.3890 C.3 1 <1> -0.0358 25 C25 5.2064 -1.9473 0.2135 C.3 1 <1> 0.0260 26 C26 5.9710 -0.9438 1.0431 C.2 1 <1> 0.1958 27 O27 7.1303 -1.2025 1.3625 O.2 1 <1> -0.3384 28 C28 2.8709 -1.4670 1.8038 C.3 1 <1> -0.0572 29 C29 6.2764 1.1115 2.2468 C.3 1 <1> 0.0181 30 H30 1.9275 0.6679 -0.6256 H 1 <1> 0.0310 31 H31 0.9591 0.1365 2.1836 H 1 <1> 0.0306 32 H32 -0.1003 1.9338 0.0300 H 1 <1> 0.0310 33 H33 -2.7064 1.2694 -0.6739 H 1 <1> 0.0579 34 H34 4.1574 1.3322 0.2818 H 1 <1> 0.0558 35 H35 -3.1515 2.7492 1.0843 H 1 <1> 0.0288 36 H36 -3.1725 1.4226 2.3027 H 1 <1> 0.0288 37 H37 -0.9861 3.2360 1.6515 H 1 <1> 0.0269 38 H38 -1.0072 1.9096 2.8702 H 1 <1> 0.0269 39 H39 -6.0437 -3.0113 0.6215 H 1 <1> 0.0520 40 H40 -4.6542 -2.1150 1.3361 H 1 <1> 0.0520 41 H41 -6.7107 -1.7974 2.6661 H 1 <1> 0.0249 42 H42 -6.1714 -0.2490 1.9454 H 1 <1> 0.0249 43 H43 -7.5608 -1.1454 1.2308 H 1 <1> 0.0249 44 H44 -7.3503 -1.8055 -1.1887 H 1 <1> 0.0520 45 H45 -6.4260 -0.6303 -2.1935 H 1 <1> 0.0520 46 H46 -6.5037 -2.8582 -3.2558 H 1 <1> 0.0249 47 H47 -4.8243 -2.4203 -2.8135 H 1 <1> 0.0249 48 H48 -5.7486 -3.5955 -1.8087 H 1 <1> 0.0249 49 H49 -1.1391 -1.5089 -0.9416 H 1 <1> 0.0271 50 H50 -0.3844 -0.0023 -1.5787 H 1 <1> 0.0271 51 H51 0.7602 -1.8722 0.5625 H 1 <1> 0.0268 52 H52 1.3650 -1.6442 -1.1190 H 1 <1> 0.0268 53 H53 -1.8024 -0.4123 2.4073 H 1 <1> 0.0236 54 H54 -1.9541 -1.7078 1.1800 H 1 <1> 0.0236 55 H55 -0.3335 -1.2534 1.8220 H 1 <1> 0.0236 56 H56 2.1453 2.6820 1.0030 H 1 <1> 0.0269 57 H57 1.5405 2.4539 2.6844 H 1 <1> 0.0269 58 H58 4.0427 2.3024 2.4941 H 1 <1> 0.0287 59 H59 3.2880 0.7958 3.1309 H 1 <1> 0.0287 60 H60 3.2646 -2.2258 -0.6904 H 1 <1> 0.0277 61 H61 4.1604 -0.7735 -1.2675 H 1 <1> 0.0277 62 H62 4.9569 -2.8003 0.8616 H 1 <1> 0.0374 63 H63 5.8625 -2.2777 -0.6052 H 1 <1> 0.0374 64 H64 2.3382 -0.9157 2.5927 H 1 <1> 0.0236 65 H65 2.2372 -2.2960 1.4558 H 1 <1> 0.0236 66 H66 3.8117 -1.8613 2.2152 H 1 <1> 0.0236 67 H67 7.2645 0.6504 2.3921 H 1 <1> 0.0480 68 H68 6.4024 2.0712 1.7244 H 1 <1> 0.0480 69 H69 5.8108 1.2777 3.2294 H 1 <1> 0.0480 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 30 1 5 4 5 1 6 5 31 1 7 5 6 1 8 6 32 1 9 6 7 1 10 7 8 1 11 8 33 1 12 8 9 1 13 9 10 1 14 10 6 1 15 8 11 1 16 11 12 1 17 12 13 2 18 12 14 1 19 14 15 1 20 15 16 1 21 14 17 1 22 17 18 1 23 7 19 1 24 19 20 1 25 20 4 1 26 7 21 1 27 5 22 1 28 22 23 1 29 23 2 1 30 3 24 1 31 24 25 1 32 25 26 1 33 26 1 1 34 26 27 2 35 3 28 1 36 1 29 1 37 2 34 1 38 9 35 1 39 9 36 1 40 10 37 1 41 10 38 1 42 15 39 1 43 15 40 1 44 16 41 1 45 16 42 1 46 16 43 1 47 17 44 1 48 17 45 1 49 18 46 1 50 18 47 1 51 18 48 1 52 19 49 1 53 19 50 1 54 20 51 1 55 20 52 1 56 21 53 1 57 21 54 1 58 21 55 1 59 22 56 1 60 22 57 1 61 23 58 1 62 23 59 1 63 24 60 1 64 24 61 1 65 25 62 1 66 25 63 1 67 28 64 1 68 28 65 1 69 28 66 1 70 29 67 1 71 29 68 1 72 29 69 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 14 15 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:23 2004 @MOLECULE 14 15 1 21 22 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.1462 1.6604 0.9515 N.ar 1 <1> -0.0733 2 C2 0.4149 0.7618 0.0625 C.ar 1 <1> 0.1927 3 C3 -0.4096 -0.0424 -0.7333 C.ar 1 <1> 0.0995 4 C4 -1.8014 0.0656 -0.6265 C.ar 1 <1> 0.2056 5 C5 -2.3591 0.9784 0.2767 C.ar 1 <1> 0.0689 6 C6 -1.5198 1.7749 1.0649 C.ar 1 <1> 0.1550 7 N7 -2.6732 -0.7757 -1.4590 N.pl3 1 <1> 0.0952 8 O8 -2.7279 -1.9757 -1.2636 O.2 1 <1> -0.1682 9 O9 -3.3404 -0.2723 -2.3436 O.2 1 <1> -0.1682 10 C10 0.1579 -0.9521 -1.6335 C.ar 1 <1> -0.0377 11 C11 1.5500 -1.0576 -1.7379 C.ar 1 <1> -0.0633 12 C12 2.3746 -0.2534 -0.9421 C.ar 1 <1> -0.0474 13 C13 1.8070 0.6564 -0.0419 C.ar 1 <1> 0.0206 14 O14 0.6248 2.4044 1.6878 O.3 1 <1> -0.1655 15 H15 -3.4357 1.0680 0.3653 H 1 <1> 0.0958 16 H16 -1.9475 2.4829 1.7656 H 1 <1> 0.1688 17 H17 -0.4806 -1.5748 -2.2497 H 1 <1> 0.0618 18 H18 1.9894 -1.7620 -2.4349 H 1 <1> 0.0569 19 H19 3.4525 -0.3351 -1.0229 H 1 <1> 0.0614 20 H20 2.4454 1.2792 0.5742 H 1 <1> 0.0877 21 H21 1.5315 2.2028 1.4882 H 1 <1> 0.3537 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 1 ar 7 4 7 1 8 7 8 2 9 7 9 2 10 3 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 2 ar 15 1 14 1 16 5 15 1 17 6 16 1 18 10 17 1 19 11 18 1 20 12 19 1 21 13 20 1 22 14 21 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 20 21 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:23 2004 @MOLECULE 20 21 1 42 43 1 0 0 SMALL GASTEIGER @ATOM 1 C1 5.2368 -0.4614 -2.1309 C.3 1 <1> -0.0385 2 C2 3.5324 -0.3437 -1.8011 C.ar 1 <1> -0.0465 3 C3 2.7989 -1.4944 -1.4882 C.ar 1 <1> -0.0490 4 C4 1.4275 -1.3997 -1.2229 C.ar 1 <1> -0.0073 5 C5 0.7897 -0.1543 -1.2705 C.ar 1 <1> 0.0088 6 C6 1.5232 0.9963 -1.5834 C.ar 1 <1> -0.0464 7 C7 2.8946 0.9016 -1.8487 C.ar 1 <1> -0.0544 8 S8 -0.9441 -0.0346 -0.9351 S.3 1 <1> -0.1137 9 C9 -1.2470 1.3571 0.1158 C.ar 1 <1> 0.0117 10 C10 -2.4044 2.1257 -0.0567 C.ar 1 <1> 0.0117 11 C11 -2.6440 3.2265 0.7744 C.ar 1 <1> -0.0491 12 C12 -1.7262 3.5587 1.7781 C.ar 1 <1> -0.0576 13 C13 -0.5688 2.7902 1.9506 C.ar 1 <1> -0.0573 14 C14 -0.3292 1.6894 1.1194 C.ar 1 <1> -0.0466 15 C15 -3.3943 1.7674 -1.1392 C.3 1 <1> -0.0044 16 N16 -3.9982 0.4614 -0.8381 N.4 1 <1> 0.2344 17 C17 -4.8369 0.0371 -1.9684 C.3 1 <1> -0.0430 18 C18 -4.8258 0.5715 0.3718 C.3 1 <1> -0.0430 19 C19 0.6364 -2.6408 -0.8854 C.3 1 <1> 0.0712 20 O20 0.0983 -3.2039 -2.0847 O.3 1 <1> -0.3901 21 H21 5.5466 -1.5133 -2.0441 H 1 <1> 0.0280 22 H22 5.4465 -0.1093 -3.1517 H 1 <1> 0.0280 23 H23 5.8020 0.1396 -1.4034 H 1 <1> 0.0280 24 H24 3.2928 -2.4587 -1.4513 H 1 <1> 0.0644 25 H25 1.0293 1.9606 -1.6203 H 1 <1> 0.0646 26 H26 3.4626 1.7925 -2.0910 H 1 <1> 0.0640 27 H27 -3.5401 3.8216 0.6408 H 1 <1> 0.0642 28 H28 -1.9118 4.4110 2.4217 H 1 <1> 0.0637 29 H29 0.1418 3.0475 2.7277 H 1 <1> 0.0638 30 H30 0.5670 1.0944 1.2529 H 1 <1> 0.0646 31 H31 -4.1898 2.5258 -1.1831 H 1 <1> 0.0870 32 H32 -2.8801 1.7066 -2.1097 H 1 <1> 0.0870 33 H33 -3.2744 -0.2206 -0.6740 H 1 <1> 0.2031 34 H34 -5.2846 -0.9402 -1.7351 H 1 <1> 0.0778 35 H35 -5.6411 0.7690 -2.1343 H 1 <1> 0.0778 36 H36 -4.2230 -0.0578 -2.8762 H 1 <1> 0.0778 37 H37 -4.1911 0.8892 1.2122 H 1 <1> 0.0778 38 H38 -5.6173 1.3197 0.2180 H 1 <1> 0.0778 39 H39 -5.2735 -0.4046 0.6101 H 1 <1> 0.0778 40 H40 1.2925 -3.3828 -0.4070 H 1 <1> 0.0610 41 H41 -0.1927 -2.3826 -0.2102 H 1 <1> 0.0610 42 H42 -0.3977 -3.9837 -1.8648 H 1 <1> 0.2099 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 9 ar 16 10 15 1 17 15 16 1 18 16 17 1 19 16 18 1 20 4 19 1 21 19 20 1 22 1 21 1 23 1 22 1 24 1 23 1 25 3 24 1 26 6 25 1 27 7 26 1 28 11 27 1 29 12 28 1 30 13 29 1 31 14 30 1 32 15 31 1 33 15 32 1 34 16 33 1 35 17 34 1 36 17 35 1 37 17 36 1 38 18 37 1 39 18 38 1 40 18 39 1 41 19 40 1 42 19 41 1 43 20 42 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 36 39 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:23 2004 @MOLECULE 36 39 1 57 60 1 0 0 SMALL GASTEIGER @ATOM 1 N1 8.3034 -0.7802 -2.7847 N.am 1 <1> -0.2397 2 C2 9.4006 0.0173 -2.6857 C.2 1 <1> 0.1764 3 N3 9.3095 1.3142 -2.4576 N.2 1 <1> -0.2777 4 C4 8.0584 1.9243 -2.3070 C.ar 1 <1> 0.0481 5 C5 6.8962 1.1493 -2.3997 C.ar 1 <1> 0.0736 6 C6 5.6404 1.7500 -2.2505 C.ar 1 <1> 0.0058 7 C7 5.5470 3.1258 -2.0087 C.ar 1 <1> -0.0088 8 C8 6.7092 3.9008 -1.9159 C.ar 1 <1> -0.0464 9 C9 7.9649 3.3001 -2.0651 C.ar 1 <1> -0.0374 10 C10 4.2912 3.7266 -1.8595 C.ar 1 <1> -0.0474 11 C11 3.1290 2.9516 -1.9522 C.ar 1 <1> -0.0503 12 C12 3.2225 1.5758 -2.1941 C.ar 1 <1> -0.0202 13 C13 4.4782 0.9750 -2.3433 C.ar 1 <1> -0.0418 14 C14 1.9690 0.7399 -2.2941 C.3 1 <1> 0.0479 15 N15 1.5886 0.2650 -0.9560 N.pl3 1 <1> -0.3274 16 C16 0.3584 -0.4082 -0.7673 C.ar 1 <1> 0.0339 17 C17 -0.5473 -0.5219 -1.8288 C.ar 1 <1> -0.0447 18 C18 -1.7644 -1.1880 -1.6422 C.ar 1 <1> -0.0552 19 C19 -2.0759 -1.7404 -0.3940 C.ar 1 <1> 0.0289 20 C20 -1.1703 -1.6266 0.6675 C.ar 1 <1> -0.0552 21 C21 0.0469 -0.9605 0.4808 C.ar 1 <1> -0.0447 22 C22 -3.3627 -2.4445 -0.1967 C.2 1 <1> 0.2188 23 O23 -3.8820 -2.4757 0.9178 O.2 1 <1> -0.3362 24 N24 -3.9573 -3.0435 -1.2246 N.am 1 <1> -0.2907 25 C25 -5.3408 -3.5235 -1.0955 C.3 1 <1> 0.0735 26 C26 -5.8186 -4.0681 -2.4408 C.3 1 <1> -0.0227 27 C27 -7.2991 -4.4336 -2.3455 C.3 1 <1> -0.0145 28 C28 -7.7975 -4.8726 -3.7016 C.2 1 <1> 0.0435 29 O29 -7.0305 -4.9136 -4.6494 O.co2 1 <1> -0.5464 30 O30 -9.0630 -5.2121 -3.8615 O.co2 1 <1> -0.5464 31 C31 -5.3983 -4.6205 -0.0594 C.2 1 <1> 0.0680 32 O32 -4.6886 -5.6061 -0.1745 O.co2 1 <1> -0.5441 33 O33 -6.2164 -4.5130 0.9709 O.co2 1 <1> -0.5441 34 C34 7.0706 -0.2977 -2.6568 C.2 1 <1> 0.2428 35 O35 6.0942 -1.0399 -2.7505 O.2 1 <1> -0.3276 36 N36 10.6331 -0.5402 -2.8265 N.pl3 1 <1> -0.3258 37 H37 8.4271 -1.7572 -2.9586 H 1 <1> 0.1985 38 H38 6.6368 4.9660 -1.7285 H 1 <1> 0.0656 39 H39 8.8648 3.9002 -1.9933 H 1 <1> 0.0664 40 H40 4.2188 4.7918 -1.6722 H 1 <1> 0.0656 41 H41 2.1567 3.4168 -1.8367 H 1 <1> 0.0653 42 H42 4.5506 -0.0902 -2.5307 H 1 <1> 0.0659 43 H43 1.1478 1.3466 -2.7033 H 1 <1> 0.0561 44 H44 2.1515 -0.1301 -2.9420 H 1 <1> 0.0561 45 H45 2.2176 0.4223 -0.1557 H 1 <1> 0.1711 46 H46 -0.3061 -0.0942 -2.7952 H 1 <1> 0.0593 47 H47 -2.4656 -1.2761 -2.4641 H 1 <1> 0.0580 48 H48 -1.4115 -2.0542 1.6340 H 1 <1> 0.0580 49 H49 0.7482 -0.8724 1.3027 H 1 <1> 0.0593 50 H50 -3.4633 -3.1673 -2.0852 H 1 <1> 0.1788 51 H51 -5.9936 -2.6989 -0.7732 H 1 <1> 0.0595 52 H52 -5.6904 -3.3024 -3.2200 H 1 <1> 0.0291 53 H53 -5.2455 -4.9696 -2.7030 H 1 <1> 0.0291 54 H54 -7.4342 -5.2598 -1.6320 H 1 <1> 0.0309 55 H55 -7.8793 -3.5578 -2.0194 H 1 <1> 0.0309 56 H56 11.4756 0.0479 -2.7547 H 1 <1> 0.1653 57 H57 10.7240 -1.5505 -3.0049 H 1 <1> 0.1653 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 4 ar 10 7 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 6 ar 15 12 14 1 16 14 15 1 17 15 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 16 ar 24 19 22 1 25 22 23 2 26 22 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 29 1 32 28 30 1 33 25 31 1 34 31 32 1 35 31 33 1 36 5 34 1 37 34 1 1 38 34 35 2 39 2 36 1 40 1 37 1 41 8 38 1 42 9 39 1 43 10 40 1 44 11 41 1 45 13 42 1 46 14 43 1 47 14 44 1 48 15 45 1 49 17 46 1 50 18 47 1 51 20 48 1 52 21 49 1 53 24 50 1 54 25 51 1 55 26 52 1 56 26 53 1 57 27 54 1 58 27 55 1 59 36 56 1 60 36 57 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 39 45 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:23 2004 @MOLECULE 39 45 1 60 66 1 0 0 SMALL GASTEIGER @ATOM 1 N1 6.2689 1.6663 0.8898 N.am 1 <1> -0.2511 2 C2 7.2170 0.5723 1.1448 C.3 1 <1> 0.0553 3 C3 8.0377 1.0608 2.3528 C.3 1 <1> 0.0705 4 O4 7.2512 2.0950 2.9500 O.3 1 <1> -0.3500 5 C5 6.5998 2.7313 1.8475 C.3 1 <1> 0.1542 6 C6 5.4437 3.4319 2.5853 C.3 1 <1> 0.0261 7 C7 4.0550 2.9459 2.2454 C.ar 1 <1> -0.0190 8 C8 3.8576 1.9200 1.3134 C.ar 1 <1> 0.0760 9 C9 2.5606 1.4860 1.0143 C.ar 1 <1> 0.0883 10 C10 1.4611 2.0779 1.6472 C.ar 1 <1> 0.0347 11 C11 1.6584 3.1037 2.5792 C.ar 1 <1> -0.0039 12 C12 2.9554 3.5377 2.8783 C.ar 1 <1> -0.0416 13 C13 0.5589 3.6956 3.2121 C.ar 1 <1> -0.0448 14 C14 -0.7381 3.2616 2.9131 C.ar 1 <1> -0.0382 15 C15 -0.9355 2.2357 1.9811 C.ar 1 <1> 0.0565 16 C16 0.1641 1.6439 1.3481 C.ar 1 <1> 0.0642 17 C17 -0.0177 0.5578 0.3593 C.2 1 <1> 0.1975 18 C18 -1.3981 0.1160 0.0596 C.2 1 <1> 0.1387 19 C19 -2.4565 0.6767 0.6605 C.2 1 <1> 0.1593 20 O20 -3.7570 0.2632 0.3807 O.3 1 <1> -0.3085 21 C21 -4.0092 -0.7530 -0.5381 C.ar 1 <1> 0.1010 22 C22 -2.9617 -1.3930 -1.2113 C.ar 1 <1> 0.0812 23 C23 -3.2395 -2.4118 -2.1305 C.ar 1 <1> 0.0048 24 C24 -4.5646 -2.7906 -2.3764 C.ar 1 <1> 0.1108 25 C25 -5.6120 -2.1506 -1.7031 C.ar 1 <1> 0.1118 26 C26 -5.3343 -1.1318 -0.7840 C.ar 1 <1> 0.0148 27 O27 -6.9088 -2.5213 -1.9438 O.3 1 <1> -0.3543 28 C28 -7.9450 -1.8397 -1.2320 C.3 1 <1> 0.0333 29 O29 -4.8364 -3.7876 -3.2759 O.3 1 <1> -0.3543 30 C30 -3.7342 -4.4117 -3.9397 C.3 1 <1> 0.0333 31 C31 -1.5715 -0.9705 -0.9302 C.2 1 <1> 0.2038 32 O32 -0.6101 -1.4950 -1.4902 O.2 1 <1> -0.3322 33 C33 -2.2992 1.7639 1.6523 C.2 1 <1> 0.2094 34 O34 -3.2833 2.2659 2.1931 O.2 1 <1> -0.3313 35 O35 0.9488 0.0382 -0.1964 O.2 1 <1> -0.3342 36 O36 2.3675 0.4821 0.1023 O.3 1 <1> -0.3733 37 C37 5.0171 1.2914 0.6418 C.2 1 <1> 0.2327 38 O38 4.8164 0.3922 -0.1730 O.2 1 <1> -0.3336 39 C39 7.4350 3.8091 1.1623 C.3 1 <1> -0.0139 40 H40 6.6890 -0.3594 1.3959 H 1 <1> 0.0540 41 H41 7.8756 0.4086 0.2791 H 1 <1> 0.0540 42 H42 8.1950 0.2456 3.0744 H 1 <1> 0.0581 43 H43 9.0071 1.4671 2.0287 H 1 <1> 0.0581 44 H44 5.5857 3.2844 3.6660 H 1 <1> 0.0368 45 H45 5.4820 4.5046 2.3449 H 1 <1> 0.0368 46 H46 3.1082 4.3320 3.6000 H 1 <1> 0.0668 47 H47 0.7118 4.4900 3.9337 H 1 <1> 0.0666 48 H48 -1.5895 3.7199 3.4032 H 1 <1> 0.0670 49 H49 -2.4285 -2.9073 -2.6518 H 1 <1> 0.0768 50 H50 -6.1453 -0.6362 -0.2627 H 1 <1> 0.0779 51 H51 -8.9188 -2.2513 -1.5359 H 1 <1> 0.0493 52 H52 -7.8160 -1.9870 -0.1496 H 1 <1> 0.0493 53 H53 -7.9200 -0.7661 -1.4700 H 1 <1> 0.0493 54 H54 -4.1181 -5.1839 -4.6226 H 1 <1> 0.0493 55 H55 -3.1751 -3.6645 -4.5220 H 1 <1> 0.0493 56 H56 -3.0705 -4.8848 -3.2010 H 1 <1> 0.0493 57 H57 3.2117 0.1970 -0.2272 H 1 <1> 0.1945 58 H58 6.8545 4.2384 0.3324 H 1 <1> 0.0278 59 H59 7.6789 4.6069 1.8792 H 1 <1> 0.0278 60 H60 8.3602 3.3688 0.7621 H 1 <1> 0.0278 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 1 1 6 5 6 1 7 6 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 7 ar 14 11 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 10 ar 19 16 17 1 20 17 18 1 21 18 19 2 22 19 20 1 23 20 21 1 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 21 ar 30 25 27 1 31 27 28 1 32 24 29 1 33 29 30 1 34 22 31 1 35 31 18 1 36 31 32 2 37 19 33 1 38 33 15 1 39 33 34 2 40 17 35 2 41 9 36 1 42 8 37 1 43 37 1 1 44 37 38 2 45 5 39 1 46 2 40 1 47 2 41 1 48 3 42 1 49 3 43 1 50 6 44 1 51 6 45 1 52 12 46 1 53 13 47 1 54 14 48 1 55 23 49 1 56 26 50 1 57 28 51 1 58 28 52 1 59 28 53 1 60 30 54 1 61 30 55 1 62 30 56 1 63 36 57 1 64 39 58 1 65 39 59 1 66 39 60 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 39 45 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:23 2004 @MOLECULE 39 45 1 60 66 1 0 0 SMALL GASTEIGER @ATOM 1 N1 6.2689 1.6663 0.8898 N.am 1 <1> -0.2511 2 C2 7.2170 0.5723 1.1448 C.3 1 <1> 0.0553 3 C3 8.0377 1.0608 2.3528 C.3 1 <1> 0.0705 4 O4 7.2512 2.0950 2.9500 O.3 1 <1> -0.3500 5 C5 6.5998 2.7313 1.8475 C.3 1 <1> 0.1542 6 C6 5.4437 3.4319 2.5853 C.3 1 <1> 0.0261 7 C7 4.0550 2.9459 2.2454 C.ar 1 <1> -0.0190 8 C8 3.8576 1.9200 1.3134 C.ar 1 <1> 0.0760 9 C9 2.5606 1.4860 1.0143 C.ar 1 <1> 0.0883 10 C10 1.4611 2.0779 1.6472 C.ar 1 <1> 0.0347 11 C11 1.6584 3.1037 2.5792 C.ar 1 <1> -0.0039 12 C12 2.9554 3.5377 2.8783 C.ar 1 <1> -0.0416 13 C13 0.5589 3.6956 3.2121 C.ar 1 <1> -0.0448 14 C14 -0.7381 3.2616 2.9131 C.ar 1 <1> -0.0382 15 C15 -0.9355 2.2357 1.9811 C.ar 1 <1> 0.0565 16 C16 0.1641 1.6439 1.3481 C.ar 1 <1> 0.0642 17 C17 -0.0177 0.5578 0.3593 C.2 1 <1> 0.1975 18 C18 -1.3981 0.1160 0.0596 C.2 1 <1> 0.1387 19 C19 -2.4565 0.6767 0.6605 C.2 1 <1> 0.1593 20 O20 -3.7570 0.2632 0.3807 O.3 1 <1> -0.3085 21 C21 -4.0092 -0.7530 -0.5381 C.ar 1 <1> 0.1010 22 C22 -2.9617 -1.3930 -1.2113 C.ar 1 <1> 0.0812 23 C23 -3.2395 -2.4118 -2.1305 C.ar 1 <1> 0.0048 24 C24 -4.5646 -2.7906 -2.3764 C.ar 1 <1> 0.1108 25 C25 -5.6120 -2.1506 -1.7031 C.ar 1 <1> 0.1118 26 C26 -5.3343 -1.1318 -0.7840 C.ar 1 <1> 0.0148 27 O27 -6.9088 -2.5213 -1.9438 O.3 1 <1> -0.3543 28 C28 -7.9450 -1.8397 -1.2320 C.3 1 <1> 0.0333 29 O29 -4.8364 -3.7876 -3.2759 O.3 1 <1> -0.3543 30 C30 -3.7342 -4.4117 -3.9397 C.3 1 <1> 0.0333 31 C31 -1.5715 -0.9705 -0.9302 C.2 1 <1> 0.2038 32 O32 -0.6101 -1.4950 -1.4902 O.2 1 <1> -0.3322 33 C33 -2.2992 1.7639 1.6523 C.2 1 <1> 0.2094 34 O34 -3.2833 2.2659 2.1931 O.2 1 <1> -0.3313 35 O35 0.9488 0.0382 -0.1964 O.2 1 <1> -0.3342 36 O36 2.3675 0.4821 0.1023 O.3 1 <1> -0.3733 37 C37 5.0171 1.2914 0.6418 C.2 1 <1> 0.2327 38 O38 4.8164 0.3922 -0.1730 O.2 1 <1> -0.3336 39 C39 7.4350 3.8091 1.1623 C.3 1 <1> -0.0139 40 H40 6.6890 -0.3594 1.3959 H 1 <1> 0.0540 41 H41 7.8756 0.4086 0.2791 H 1 <1> 0.0540 42 H42 8.1950 0.2456 3.0744 H 1 <1> 0.0581 43 H43 9.0071 1.4671 2.0287 H 1 <1> 0.0581 44 H44 5.5857 3.2844 3.6660 H 1 <1> 0.0368 45 H45 5.4820 4.5046 2.3449 H 1 <1> 0.0368 46 H46 3.1082 4.3320 3.6000 H 1 <1> 0.0668 47 H47 0.7118 4.4900 3.9337 H 1 <1> 0.0666 48 H48 -1.5895 3.7199 3.4032 H 1 <1> 0.0670 49 H49 -2.4285 -2.9073 -2.6518 H 1 <1> 0.0768 50 H50 -6.1453 -0.6362 -0.2627 H 1 <1> 0.0779 51 H51 -8.9188 -2.2513 -1.5359 H 1 <1> 0.0493 52 H52 -7.8160 -1.9870 -0.1496 H 1 <1> 0.0493 53 H53 -7.9200 -0.7661 -1.4700 H 1 <1> 0.0493 54 H54 -4.1181 -5.1839 -4.6226 H 1 <1> 0.0493 55 H55 -3.1751 -3.6645 -4.5220 H 1 <1> 0.0493 56 H56 -3.0705 -4.8848 -3.2010 H 1 <1> 0.0493 57 H57 3.2117 0.1970 -0.2272 H 1 <1> 0.1945 58 H58 6.8545 4.2384 0.3324 H 1 <1> 0.0278 59 H59 7.6789 4.6069 1.8792 H 1 <1> 0.0278 60 H60 8.3602 3.3688 0.7621 H 1 <1> 0.0278 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 1 1 6 5 6 1 7 6 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 7 ar 14 11 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 10 ar 19 16 17 1 20 17 18 1 21 18 19 2 22 19 20 1 23 20 21 1 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 21 ar 30 25 27 1 31 27 28 1 32 24 29 1 33 29 30 1 34 22 31 1 35 31 18 1 36 31 32 2 37 19 33 1 38 33 15 1 39 33 34 2 40 17 35 2 41 9 36 1 42 8 37 1 43 37 1 1 44 37 38 2 45 5 39 1 46 2 40 1 47 2 41 1 48 3 42 1 49 3 43 1 50 6 44 1 51 6 45 1 52 12 46 1 53 13 47 1 54 14 48 1 55 23 49 1 56 26 50 1 57 28 51 1 58 28 52 1 59 28 53 1 60 30 54 1 61 30 55 1 62 30 56 1 63 36 57 1 64 39 58 1 65 39 59 1 66 39 60 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 36 39 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:23 2004 @MOLECULE 36 39 1 58 61 1 0 0 SMALL GASTEIGER @ATOM 1 N1 8.1285 -1.0548 -3.2119 N.am 1 <1> -0.2469 2 C2 9.2153 -0.2409 -3.2894 C.2 1 <1> 0.0939 3 N3 9.1151 1.0740 -3.2307 N.2 1 <1> -0.2827 4 C4 7.8649 1.6868 -3.0841 C.ar 1 <1> 0.0514 5 C5 6.7132 0.8954 -2.9993 C.ar 1 <1> 0.0752 6 C6 5.4585 1.4988 -2.8526 C.ar 1 <1> 0.0061 7 C7 5.3554 2.8936 -2.7906 C.ar 1 <1> -0.0088 8 C8 6.5072 3.6851 -2.8754 C.ar 1 <1> -0.0463 9 C9 7.7619 3.0817 -3.0221 C.ar 1 <1> -0.0367 10 C10 4.1007 3.4970 -2.6439 C.ar 1 <1> -0.0474 11 C11 2.9490 2.7056 -2.5591 C.ar 1 <1> -0.0502 12 C12 3.0520 1.3107 -2.6211 C.ar 1 <1> -0.0201 13 C13 4.3068 0.7074 -2.7678 C.ar 1 <1> -0.0418 14 C14 1.8098 0.4571 -2.5297 C.3 1 <1> 0.0479 15 N15 1.5206 0.1623 -1.1189 N.pl3 1 <1> -0.3274 16 C16 0.3170 -0.4923 -0.7652 C.ar 1 <1> 0.0339 17 C17 -0.6488 -0.7579 -1.7432 C.ar 1 <1> -0.0447 18 C18 -1.8397 -1.4056 -1.3933 C.ar 1 <1> -0.0552 19 C19 -2.0646 -1.7877 -0.0653 C.ar 1 <1> 0.0289 20 C20 -1.0987 -1.5221 0.9127 C.ar 1 <1> -0.0552 21 C21 0.0921 -0.8744 0.5627 C.ar 1 <1> -0.0447 22 C22 -3.3235 -2.4724 0.3046 C.2 1 <1> 0.2188 23 O23 -3.7723 -2.3608 1.4443 O.2 1 <1> -0.3362 24 N24 -3.9695 -3.2083 -0.5954 N.am 1 <1> -0.2907 25 C25 -5.3327 -3.6820 -0.3158 C.3 1 <1> 0.0735 26 C26 -5.8825 -4.4055 -1.5442 C.3 1 <1> -0.0227 27 C27 -7.3468 -4.7717 -1.3066 C.3 1 <1> -0.0145 28 C28 -7.9197 -5.3932 -2.5579 C.2 1 <1> 0.0435 29 O29 -7.2123 -5.5516 -3.5392 O.co2 1 <1> -0.5464 30 O30 -9.1858 -5.7651 -2.5901 O.co2 1 <1> -0.5464 31 C31 -5.3046 -4.6322 0.8574 C.2 1 <1> 0.0680 32 O32 -4.5848 -5.6167 0.8279 O.co2 1 <1> -0.5441 33 O33 -6.0590 -4.3976 1.9149 O.co2 1 <1> -0.5441 34 C34 6.8974 -0.5713 -3.0720 C.2 1 <1> 0.2456 35 O35 5.9305 -1.3286 -3.0043 O.2 1 <1> -0.3265 36 C36 10.5824 -0.8622 -3.4479 C.3 1 <1> -0.0079 37 H37 8.2587 -2.0450 -3.2615 H 1 <1> 0.2029 38 H38 6.4274 4.7651 -2.8275 H 1 <1> 0.0657 39 H39 8.6537 3.6945 -3.0877 H 1 <1> 0.0665 40 H40 4.0209 4.5770 -2.5960 H 1 <1> 0.0656 41 H41 1.9775 3.1728 -2.4454 H 1 <1> 0.0653 42 H42 4.3866 -0.3726 -2.8157 H 1 <1> 0.0660 43 H43 0.9544 0.9956 -2.9635 H 1 <1> 0.0561 44 H44 1.9678 -0.4901 -3.0662 H 1 <1> 0.0561 45 H45 2.1941 0.4322 -0.3878 H 1 <1> 0.1711 46 H46 -0.4746 -0.4621 -2.7714 H 1 <1> 0.0593 47 H47 -2.5876 -1.6112 -2.1506 H 1 <1> 0.0580 48 H48 -1.2728 -1.8179 1.9409 H 1 <1> 0.0580 49 H49 0.8400 -0.6688 1.3199 H 1 <1> 0.0593 50 H50 -3.5279 -3.4394 -1.4623 H 1 <1> 0.1788 51 H51 -5.9800 -2.8291 -0.0639 H 1 <1> 0.0595 52 H52 -5.8181 -3.7485 -2.4240 H 1 <1> 0.0291 53 H53 -5.3093 -5.3274 -1.7218 H 1 <1> 0.0291 54 H54 -7.4210 -5.4969 -0.4829 H 1 <1> 0.0309 55 H55 -7.9227 -3.8669 -1.0627 H 1 <1> 0.0309 56 H56 11.3362 -0.0624 -3.4929 H 1 <1> 0.0309 57 H57 10.8010 -1.5123 -2.5880 H 1 <1> 0.0309 58 H58 10.6235 -1.4459 -4.3793 H 1 <1> 0.0309 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 4 ar 10 7 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 6 ar 15 12 14 1 16 14 15 1 17 15 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 16 ar 24 19 22 1 25 22 23 2 26 22 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 29 1 32 28 30 1 33 25 31 1 34 31 32 1 35 31 33 1 36 5 34 1 37 34 1 1 38 34 35 2 39 2 36 1 40 1 37 1 41 8 38 1 42 9 39 1 43 10 40 1 44 11 41 1 45 13 42 1 46 14 43 1 47 14 44 1 48 15 45 1 49 17 46 1 50 18 47 1 51 20 48 1 52 21 49 1 53 24 50 1 54 25 51 1 55 26 52 1 56 26 53 1 57 27 54 1 58 27 55 1 59 36 56 1 60 36 57 1 61 36 58 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 19 21 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:23 2004 @MOLECULE 19 21 1 31 33 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -2.9768 2.2473 0.3912 F 1 <1> -0.2279 2 C2 -2.9986 1.1250 -0.3588 C.ar 1 <1> 0.1174 3 C3 -1.9320 0.8370 -1.2187 C.ar 1 <1> -0.0015 4 C4 -1.9546 -0.3268 -1.9966 C.ar 1 <1> -0.0505 5 C5 -3.0438 -1.2026 -1.9145 C.ar 1 <1> -0.0562 6 C6 -4.1104 -0.9146 -1.0546 C.ar 1 <1> -0.0542 7 C7 -4.0878 0.2493 -0.2768 C.ar 1 <1> -0.0241 8 C8 -0.7573 1.7816 -1.3073 C.3 1 <1> 0.0420 9 C9 0.2665 1.4110 -0.2611 C.2 1 <1> 0.1449 10 N10 1.3842 0.6668 -0.4774 N.pl3 1 <1> -0.2126 11 C11 2.0596 0.5432 0.6966 C.2 1 <1> 0.1989 12 N12 1.3986 1.1873 1.6403 N.2 1 <1> -0.1698 13 N13 0.2223 1.7565 1.0121 N.2 1 <1> -0.1763 14 C14 3.3192 -0.2339 0.6985 C.2 1 <1> 0.1524 15 N15 3.7335 -0.7727 -0.4331 N.2 1 <1> -0.2782 16 C16 2.9999 -0.6151 -1.6150 C.2 1 <1> 0.0256 17 C17 1.8599 0.0892 -1.6130 C.2 1 <1> 0.0485 18 N18 4.0357 -0.3900 1.8438 N.pl3 1 <1> -0.3192 19 C19 3.6312 -1.6371 2.5087 C.3 1 <1> 0.0108 20 H20 -1.1288 -0.5498 -2.6625 H 1 <1> 0.0649 21 H21 -3.0613 -2.1037 -2.5168 H 1 <1> 0.0646 22 H22 -4.9537 -1.5927 -0.9910 H 1 <1> 0.0646 23 H23 -4.9137 0.4724 0.3889 H 1 <1> 0.0672 24 H24 -0.2931 1.7073 -2.3017 H 1 <1> 0.0412 25 H25 -1.0937 2.8132 -1.1265 H 1 <1> 0.0412 26 H26 3.3570 -1.0666 -2.5394 H 1 <1> 0.0875 27 H27 1.3019 0.2016 -2.5414 H 1 <1> 0.0849 28 H28 4.7511 0.2643 2.1916 H 1 <1> 0.1725 29 H29 4.2150 -1.7556 3.4334 H 1 <1> 0.0471 30 H30 2.5618 -1.5968 2.7630 H 1 <1> 0.0471 31 H31 3.8277 -2.4949 1.8487 H 1 <1> 0.0471 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 3 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 2 13 12 13 1 14 13 9 2 15 11 14 1 16 14 15 2 17 15 16 1 18 16 17 2 19 17 10 1 20 14 18 1 21 18 19 1 22 4 20 1 23 5 21 1 24 6 22 1 25 7 23 1 26 8 24 1 27 8 25 1 28 16 26 1 29 17 27 1 30 18 28 1 31 19 29 1 32 19 30 1 33 19 31 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 16 18 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:23 2004 @MOLECULE 16 18 1 30 32 1 0 0 SMALL GASTEIGER @ATOM 1 C1 0.6315 -2.6410 -1.3003 C.3 1 <1> -0.0389 2 C2 1.6961 -1.4042 -0.6965 C.ar 1 <1> -0.0414 3 C3 1.1695 -0.1934 -0.2311 C.ar 1 <1> -0.0056 4 C4 2.0261 0.8018 0.2547 C.ar 1 <1> -0.0414 5 C5 3.4092 0.5861 0.2751 C.ar 1 <1> -0.0577 6 C6 3.9358 -0.6247 -0.1904 C.ar 1 <1> -0.0607 7 C7 3.0792 -1.6199 -0.6762 C.ar 1 <1> -0.0577 8 C8 1.3717 2.3066 0.8332 C.3 1 <1> -0.0389 9 C9 -0.2926 0.0347 -0.2525 C.2 1 <1> 0.0285 10 C10 -1.2485 -0.6637 0.3754 C.2 1 <1> 0.0270 11 N11 -2.5465 -0.2869 0.2242 N.pl3 1 <1> -0.2657 12 C12 -2.7507 -0.3574 1.6783 C.3 1 <1> 0.0528 13 C13 -3.4902 0.9645 1.9563 C.3 1 <1> 0.0495 14 N14 -3.1782 1.7868 0.7785 N.2 1 <1> -0.2814 15 C15 -2.6509 1.0153 -0.1538 C.2 1 <1> 0.1624 16 S16 -1.1901 1.2939 -1.1137 S.3 1 <1> -0.0675 17 H17 1.2315 -3.5074 -1.6155 H 1 <1> 0.0278 18 H18 -0.0644 -2.9561 -0.5089 H 1 <1> 0.0278 19 H19 0.0684 -2.2615 -2.1656 H 1 <1> 0.0278 20 H20 4.0724 1.3566 0.6513 H 1 <1> 0.0623 21 H21 5.0068 -0.7917 -0.1747 H 1 <1> 0.0620 22 H22 3.4869 -2.5574 -1.0366 H 1 <1> 0.0623 23 H23 0.2764 2.2820 0.7351 H 1 <1> 0.0278 24 H24 1.6334 2.4469 1.8923 H 1 <1> 0.0278 25 H25 1.7661 3.1416 0.2356 H 1 <1> 0.0278 26 H26 -0.9900 -1.5196 0.9971 H 1 <1> 0.0759 27 H27 -3.3732 -1.2194 1.9599 H 1 <1> 0.0555 28 H28 -1.7949 -0.3915 2.2217 H 1 <1> 0.0555 29 H29 -4.5757 0.8055 2.0352 H 1 <1> 0.0483 30 H30 -3.1144 1.4473 2.8704 H 1 <1> 0.0483 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 4 8 1 9 3 9 1 10 9 10 2 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 2 16 15 11 1 17 15 16 1 18 16 9 1 19 1 17 1 20 1 18 1 21 1 19 1 22 5 20 1 23 6 21 1 24 7 22 1 25 8 23 1 26 8 24 1 27 8 25 1 28 10 26 1 29 12 27 1 30 12 28 1 31 13 29 1 32 13 30 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 24 27 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:23 2004 @MOLECULE 24 27 1 37 40 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -3.6902 1.6188 -1.1788 S.3 1 <1> -0.0500 2 C2 -2.4999 0.3103 -1.2423 C.2 1 <1> 0.1647 3 N3 -3.1677 -0.7404 -1.6809 N.2 1 <1> -0.2416 4 C4 -4.5293 -0.5759 -1.9622 C.2 1 <1> 0.0524 5 C5 -5.0474 0.6435 -1.7619 C.2 1 <1> 0.0115 6 C6 -5.3750 -1.7200 -2.4681 C.3 1 <1> 0.0310 7 C7 -4.6303 -3.0195 -2.2766 C.2 1 <1> 0.0513 8 O8 -3.5646 -3.0301 -1.6828 O.co2 1 <1> -0.5458 9 O9 -5.1323 -4.1441 -2.7518 O.co2 1 <1> -0.5458 10 N10 -1.1437 0.3757 -0.9012 N.2 1 <1> -0.2262 11 C11 -0.5887 1.4451 -0.3620 C.2 1 <1> 0.1484 12 S12 -1.3818 2.9757 0.0398 S.3 1 <1> -0.1012 13 C13 -0.0260 3.5866 1.0890 C.3 1 <1> 0.0183 14 C14 1.0717 2.5065 1.1031 C.3 1 <1> 0.0508 15 N15 0.7124 1.6021 0.0014 N.pl3 1 <1> -0.2885 16 C16 1.4027 0.3119 0.1411 C.3 1 <1> 0.0527 17 C17 2.8923 0.4508 0.3458 C.ar 1 <1> -0.0227 18 C18 3.4466 1.6626 0.7753 C.ar 1 <1> -0.0401 19 C19 4.8300 1.7731 0.9598 C.ar 1 <1> -0.0582 20 C20 5.6591 0.6719 0.7148 C.ar 1 <1> -0.0615 21 C21 5.1048 -0.5399 0.2854 C.ar 1 <1> -0.0614 22 C22 3.7214 -0.6504 0.1009 C.ar 1 <1> -0.0564 23 C23 2.5691 2.8615 1.0446 C.3 1 <1> -0.0041 24 H24 0.9315 1.9483 2.0265 H 1 <1> 0.0560 25 H25 -6.0758 0.9636 -1.9223 H 1 <1> 0.0825 26 H26 -6.3186 -1.7640 -1.9045 H 1 <1> 0.0396 27 H27 -5.5841 -1.5841 -3.5394 H 1 <1> 0.0396 28 H28 0.3854 4.5195 0.6763 H 1 <1> 0.0387 29 H29 -0.3841 3.7563 2.1151 H 1 <1> 0.0387 30 H30 0.9898 -0.2203 1.0107 H 1 <1> 0.0564 31 H31 1.2403 -0.2793 -0.7722 H 1 <1> 0.0564 32 H32 5.2592 2.7113 1.2924 H 1 <1> 0.0620 33 H33 6.7302 0.7575 0.8576 H 1 <1> 0.0618 34 H34 5.7467 -1.3926 0.0958 H 1 <1> 0.0618 35 H35 3.2922 -1.5886 -0.2316 H 1 <1> 0.0621 36 H36 2.8524 3.3021 2.0118 H 1 <1> 0.0335 37 H37 2.7131 3.5980 0.2404 H 1 <1> 0.0335 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 4 6 1 7 6 7 1 8 7 8 1 9 7 9 1 10 2 10 1 11 10 11 2 12 11 12 1 13 12 13 1 14 13 14 1 15 14 24 1 16 14 15 1 17 15 11 1 18 15 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 22 17 ar 26 18 23 1 27 23 14 1 28 5 25 1 29 6 26 1 30 6 27 1 31 13 28 1 32 13 29 1 33 16 30 1 34 16 31 1 35 19 32 1 36 20 33 1 37 21 34 1 38 22 35 1 39 23 36 1 40 23 37 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 49 51 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:23 2004 @MOLECULE 49 51 1 93 95 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.1533 5.4405 5.8114 N.pl3 1 <1> 0.0896 2 O2 0.2892 6.1751 5.3700 O.2 1 <1> -0.1678 3 O3 0.9842 4.8718 6.8739 O.2 1 <1> -0.1678 4 C4 2.4013 5.2401 5.0609 C.ar 1 <1> 0.1585 5 C5 3.3798 4.3666 5.5503 C.ar 1 <1> -0.0210 6 C6 4.5685 4.1758 4.8356 C.ar 1 <1> -0.0565 7 C7 4.7786 4.8584 3.6316 C.ar 1 <1> -0.0456 8 C8 3.8001 5.7320 3.1422 C.ar 1 <1> -0.0565 9 C9 2.6115 5.9228 3.8569 C.ar 1 <1> -0.0210 10 C10 6.0606 4.6526 2.8607 C.3 1 <1> 0.0044 11 C11 5.9717 3.3529 2.0622 C.3 1 <1> 0.1189 12 N12 4.8438 3.4312 1.1227 N.am 1 <1> -0.2848 13 C13 3.7016 2.8097 1.4016 C.2 1 <1> 0.2157 14 O14 3.6377 2.0411 2.3597 O.2 1 <1> -0.3363 15 C15 2.4831 3.0475 0.5420 C.3 1 <1> 0.1039 16 N16 1.3477 2.2841 1.0794 N.am 1 <1> -0.2876 17 C17 0.1723 2.3143 0.4578 C.2 1 <1> 0.2187 18 O18 0.0277 3.0025 -0.5514 O.2 1 <1> -0.3360 19 C19 -0.9848 1.5037 0.9910 C.3 1 <1> 0.1151 20 N20 -2.1832 1.7696 0.1823 N.am 1 <1> -0.2822 21 C21 -3.2563 2.3187 0.7442 C.2 1 <1> 0.2426 22 O22 -3.2341 2.6357 1.9325 O.2 1 <1> -0.3323 23 C23 -4.5020 2.5529 -0.0765 C.3 1 <1> 0.0586 24 N24 -5.0593 1.2606 -0.5010 N.4 1 <1> 0.2286 25 C25 -5.5341 3.3005 0.7664 C.3 1 <1> 0.0276 26 C26 -6.7761 3.5434 -0.0574 C.ar 1 <1> -0.0343 27 C27 -6.8455 4.6526 -0.9088 C.ar 1 <1> -0.0493 28 C28 -7.9969 4.8778 -1.6726 C.ar 1 <1> -0.0282 29 C29 -9.0790 3.9939 -1.5850 C.ar 1 <1> 0.0649 30 C30 -9.0096 2.8847 -0.7336 C.ar 1 <1> -0.0282 31 C31 -7.8582 2.6595 0.0302 C.ar 1 <1> -0.0493 32 O32 -10.2058 4.2143 -2.3325 O.3 1 <1> -0.3750 33 C33 -0.6411 0.0166 0.9185 C.3 1 <1> -0.0179 34 C34 -1.8365 -0.8063 1.3964 C.3 1 <1> -0.0218 35 C35 -1.4749 -2.2908 1.3734 C.3 1 <1> 0.0577 36 N36 -2.6362 -3.0847 1.8001 N.pl3 1 <1> -0.2383 37 C37 -2.5373 -4.4378 1.8941 C.cat 1 <1> 0.3211 38 N38 -1.4024 -5.0394 1.5899 N.pl3 1 <1> -0.2516 39 N39 -3.6077 -5.1711 2.3016 N.pl3 1 <1> -0.2516 40 C40 7.2544 3.1462 1.2927 C.2 1 <1> 0.2217 41 O41 7.3354 3.5146 0.1220 O.2 1 <1> -0.3358 42 N42 8.2965 2.5658 1.8808 N.am 1 <1> -0.2708 43 C43 8.2997 1.8916 3.1871 C.3 1 <1> 0.0302 44 C44 9.6393 1.1520 3.3607 C.3 1 <1> -0.0304 45 C45 10.5951 1.9523 2.4565 C.3 1 <1> -0.0186 46 C46 9.6636 2.4768 1.3479 C.3 1 <1> 0.1175 47 C47 10.1271 3.8369 0.8837 C.2 1 <1> 0.2159 48 O48 10.2117 4.7648 1.6866 O.2 1 <1> -0.3362 49 N49 10.4438 4.0314 -0.3933 N.am 1 <1> -0.3113 50 H50 3.2171 3.8380 6.4826 H 1 <1> 0.0645 51 H51 5.3262 3.4995 5.2146 H 1 <1> 0.0615 52 H52 3.9628 6.2606 2.2099 H 1 <1> 0.0615 53 H53 1.8539 6.5992 3.4780 H 1 <1> 0.0645 54 H54 6.2148 5.4891 2.1632 H 1 <1> 0.0341 55 H55 6.9085 4.5846 3.5582 H 1 <1> 0.0341 56 H56 5.8296 2.5033 2.7463 H 1 <1> 0.0667 57 H57 4.9354 3.9518 0.2738 H 1 <1> 0.1797 58 H58 2.2267 4.1172 0.5461 H 1 <1> 0.0627 59 H59 2.6816 2.7134 -0.4870 H 1 <1> 0.0627 60 H60 1.4591 1.7421 1.9123 H 1 <1> 0.1794 61 H61 -1.1757 1.7711 2.0407 H 1 <1> 0.0664 62 H62 -2.1916 1.5376 -0.7904 H 1 <1> 0.1798 63 H63 -4.2586 3.1626 -0.9590 H 1 <1> 0.0970 64 H64 -5.8899 1.4251 -1.0479 H 1 <1> 0.2003 65 H65 -4.3872 0.7653 -1.0658 H 1 <1> 0.2003 66 H66 -5.3022 0.7090 0.3069 H 1 <1> 0.2003 67 H67 -5.8031 2.6987 1.6470 H 1 <1> 0.0380 68 H68 -5.1235 4.2697 1.0857 H 1 <1> 0.0380 69 H69 -6.0077 5.3371 -0.9766 H 1 <1> 0.0659 70 H70 -8.0506 5.7366 -2.3319 H 1 <1> 0.0678 71 H71 -9.8474 2.2002 -0.6658 H 1 <1> 0.0678 72 H72 -7.8045 1.8007 0.6895 H 1 <1> 0.0659 73 H73 -10.0850 5.0024 -2.8491 H 1 <1> 0.1944 74 H74 -0.4091 -0.2624 -0.1199 H 1 <1> 0.0294 75 H75 0.2213 -0.1989 1.5664 H 1 <1> 0.0294 76 H76 -2.0991 -0.5198 2.4254 H 1 <1> 0.0294 77 H77 -2.6952 -0.6387 0.7297 H 1 <1> 0.0294 78 H78 -1.1943 -2.5906 0.3530 H 1 <1> 0.0626 79 H79 -0.6400 -2.4821 2.0635 H 1 <1> 0.0626 80 H80 -3.5247 -2.6162 2.0279 H 1 <1> 0.2427 81 H81 -1.3275 -6.0642 1.6611 H 1 <1> 0.2394 82 H82 -0.5917 -4.4840 1.2813 H 1 <1> 0.2394 83 H83 -4.4932 -4.7017 2.5390 H 1 <1> 0.2394 84 H84 -3.5328 -6.1959 2.3729 H 1 <1> 0.2394 85 H85 8.1916 2.6325 3.9929 H 1 <1> 0.0517 86 H86 7.4779 1.1621 3.2357 H 1 <1> 0.0517 87 H87 9.9820 1.1822 4.4055 H 1 <1> 0.0285 88 H88 9.5691 0.1088 3.0190 H 1 <1> 0.0285 89 H89 11.0554 2.7899 3.0009 H 1 <1> 0.0294 90 H90 11.3773 1.3077 2.0292 H 1 <1> 0.0294 91 H91 9.6844 1.7906 0.4884 H 1 <1> 0.0666 92 H92 10.7508 4.9321 -0.7007 H 1 <1> 0.1751 93 H93 10.3750 3.2769 -1.0460 H 1 <1> 0.1751 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 4 ar 10 7 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 15 16 1 17 16 17 1 18 17 18 2 19 17 19 1 20 19 20 1 21 20 21 1 22 21 22 2 23 21 23 1 24 23 24 1 25 23 25 1 26 25 26 1 27 26 27 ar 28 27 28 ar 29 28 29 ar 30 29 30 ar 31 30 31 ar 32 31 26 ar 33 29 32 1 34 19 33 1 35 33 34 1 36 34 35 1 37 35 36 1 38 36 37 1 39 37 38 1 40 37 39 1 41 11 40 1 42 40 41 2 43 40 42 1 44 42 43 1 45 43 44 1 46 44 45 1 47 45 46 1 48 46 42 1 49 46 47 1 50 47 48 2 51 47 49 1 52 5 50 1 53 6 51 1 54 8 52 1 55 9 53 1 56 10 54 1 57 10 55 1 58 11 56 1 59 12 57 1 60 15 58 1 61 15 59 1 62 16 60 1 63 19 61 1 64 20 62 1 65 23 63 1 66 24 64 1 67 24 65 1 68 24 66 1 69 25 67 1 70 25 68 1 71 27 69 1 72 28 70 1 73 30 71 1 74 31 72 1 75 32 73 1 76 33 74 1 77 33 75 1 78 34 76 1 79 34 77 1 80 35 78 1 81 35 79 1 82 36 80 1 83 38 81 1 84 38 82 1 85 39 83 1 86 39 84 1 87 43 85 1 88 43 86 1 89 44 87 1 90 44 88 1 91 45 89 1 92 45 90 1 93 46 91 1 94 49 92 1 95 49 93 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 32 33 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:23 2004 @MOLECULE 32 33 1 70 71 1 0 0 SMALL GASTEIGER @ATOM 1 F1 2.5333 5.8433 -4.8476 F 1 <1> -0.2274 2 C2 3.5005 5.0286 -4.3751 C.ar 1 <1> 0.1409 3 C3 3.2395 4.1919 -3.2834 C.ar 1 <1> 0.0970 4 C4 4.2426 3.3470 -2.7934 C.ar 1 <1> -0.0120 5 C5 5.5067 3.3389 -3.3951 C.ar 1 <1> -0.0217 6 C6 5.7677 4.1756 -4.4868 C.ar 1 <1> 0.1134 7 C7 4.7646 5.0205 -4.9768 C.ar 1 <1> 0.0073 8 F8 6.9866 4.1678 -5.0670 F 1 <1> -0.2300 9 C9 3.9611 2.4445 -1.6160 C.3 1 <1> -0.0205 10 C10 3.6595 1.0328 -2.1169 C.3 1 <1> -0.0235 11 C11 3.3690 0.1325 -0.9400 C.ar 1 <1> -0.0470 12 C12 4.4166 -0.5343 -0.2934 C.ar 1 <1> -0.0583 13 C13 4.1473 -1.3691 0.7977 C.ar 1 <1> -0.0583 14 C14 2.8305 -1.5371 1.2423 C.ar 1 <1> -0.0468 15 C15 1.7829 -0.8704 0.5957 C.ar 1 <1> -0.0583 16 C16 2.0522 -0.0356 -0.4954 C.ar 1 <1> -0.0583 17 C17 2.5400 -2.4375 2.4192 C.3 1 <1> -0.0228 18 C18 2.2325 -3.8478 1.9179 C.3 1 <1> -0.0337 19 C19 1.8945 -4.7467 3.1037 C.3 1 <1> -0.0598 20 C20 3.4513 -4.4052 1.1882 C.3 1 <1> -0.0598 21 C21 1.0447 -3.7998 0.9611 C.3 1 <1> -0.0598 22 N22 1.9619 4.2001 -2.6753 N.am 1 <1> -0.2471 23 C23 0.9636 3.5073 -3.2160 C.2 1 <1> 0.2908 24 O24 1.1364 2.9007 -4.2952 O.2 1 <1> -0.3242 25 N25 -0.2186 3.4601 -2.6085 N.am 1 <1> -0.2878 26 C26 -1.3175 2.6820 -3.1983 C.3 1 <1> 0.0247 27 C27 -2.5685 2.8309 -2.3336 C.3 1 <1> -0.0339 28 C28 -3.6994 1.9906 -2.9249 C.3 1 <1> -0.0513 29 C29 -4.9624 2.1728 -2.0843 C.3 1 <1> -0.0530 30 C30 -6.0814 1.2998 -2.6506 C.3 1 <1> -0.0533 31 C31 -7.3562 1.5140 -1.8359 C.3 1 <1> -0.0559 32 C32 -8.4619 0.6108 -2.3748 C.3 1 <1> -0.0653 33 H33 6.2834 2.6848 -3.0157 H 1 <1> 0.0659 34 H34 4.9667 5.6684 -5.8221 H 1 <1> 0.0683 35 H35 4.8400 2.4077 -0.9557 H 1 <1> 0.0319 36 H36 3.0892 2.8186 -1.0594 H 1 <1> 0.0319 37 H37 2.7796 1.0512 -2.7768 H 1 <1> 0.0316 38 H38 4.5289 0.6367 -2.6620 H 1 <1> 0.0316 39 H39 5.4362 -0.4042 -0.6376 H 1 <1> 0.0620 40 H40 4.9584 -1.8854 1.2983 H 1 <1> 0.0620 41 H41 0.7633 -1.0006 0.9399 H 1 <1> 0.0620 42 H42 1.2411 0.4807 -0.9960 H 1 <1> 0.0620 43 H43 3.4164 -2.4787 3.0826 H 1 <1> 0.0318 44 H44 1.6682 -2.0584 2.9726 H 1 <1> 0.0318 45 H45 1.6746 -5.7592 2.7343 H 1 <1> 0.0235 46 H46 2.7499 -4.7951 3.7936 H 1 <1> 0.0235 47 H47 1.0102 -4.3574 3.6294 H 1 <1> 0.0235 48 H48 3.6880 -3.7518 0.3355 H 1 <1> 0.0235 49 H49 4.3153 -4.4334 1.8684 H 1 <1> 0.0235 50 H50 3.2347 -5.4169 0.8148 H 1 <1> 0.0235 51 H51 0.1711 -3.3971 1.4947 H 1 <1> 0.0235 52 H52 1.2764 -3.1451 0.1081 H 1 <1> 0.0235 53 H53 0.8101 -4.8131 0.6033 H 1 <1> 0.0235 54 H54 1.8096 4.7268 -1.8390 H 1 <1> 0.1974 55 H55 -0.3599 3.9539 -1.7505 H 1 <1> 0.1749 56 H56 -1.5374 3.0545 -4.2096 H 1 <1> 0.0507 57 H57 -1.0398 1.6186 -3.2425 H 1 <1> 0.0507 58 H58 -2.3601 2.4792 -1.3124 H 1 <1> 0.0284 59 H59 -2.8827 3.8848 -2.3105 H 1 <1> 0.0284 60 H60 -3.9071 2.3165 -3.9547 H 1 <1> 0.0266 61 H61 -3.4172 0.9275 -2.9177 H 1 <1> 0.0266 62 H62 -4.7659 1.8700 -1.0453 H 1 <1> 0.0265 63 H63 -5.2819 3.2249 -2.1143 H 1 <1> 0.0265 64 H64 -6.2770 1.5764 -3.6971 H 1 <1> 0.0265 65 H65 -5.7943 0.2397 -2.5903 H 1 <1> 0.0265 66 H66 -7.1720 1.2608 -0.7814 H 1 <1> 0.0263 67 H67 -7.6803 2.5618 -1.9189 H 1 <1> 0.0263 68 H68 -9.3754 0.7711 -1.7833 H 1 <1> 0.0230 69 H69 -8.6685 0.8575 -3.4266 H 1 <1> 0.0230 70 H70 -8.1601 -0.4435 -2.2892 H 1 <1> 0.0230 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 4 9 1 10 9 10 1 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 11 ar 18 14 17 1 19 17 18 1 20 18 19 1 21 18 20 1 22 18 21 1 23 3 22 1 24 22 23 1 25 23 24 2 26 23 25 1 27 25 26 1 28 26 27 1 29 27 28 1 30 28 29 1 31 29 30 1 32 30 31 1 33 31 32 1 34 5 33 1 35 7 34 1 36 9 35 1 37 9 36 1 38 10 37 1 39 10 38 1 40 12 39 1 41 13 40 1 42 15 41 1 43 16 42 1 44 17 43 1 45 17 44 1 46 19 45 1 47 19 46 1 48 19 47 1 49 20 48 1 50 20 49 1 51 20 50 1 52 21 51 1 53 21 52 1 54 21 53 1 55 22 54 1 56 25 55 1 57 26 56 1 58 26 57 1 59 27 58 1 60 27 59 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-3.3542 -0.2955 -0.2015 C.2 1 <1> 0.2071 15 N15 -2.8836 -1.1520 -1.2040 N.2 1 <1> -0.2298 16 C16 -4.7633 -0.1631 0.2313 C.2 1 <1> 0.2713 17 O17 -5.1855 -0.8408 1.1669 O.2 1 <1> -0.3221 18 N18 -5.5730 0.6886 -0.3915 N.am 1 <1> -0.2803 19 C19 -5.0649 1.5081 -1.5011 C.3 1 <1> 0.0189 20 C20 -6.9761 0.8104 0.0297 C.3 1 <1> 0.0189 21 C21 0.1509 0.4221 -0.1723 C.ar 1 <1> 0.0974 22 C22 1.3633 0.0816 -0.7840 C.ar 1 <1> 0.0351 23 C23 2.5510 0.7009 -0.3768 C.ar 1 <1> -0.0482 24 C24 2.5263 1.6607 0.6421 C.ar 1 <1> -0.0525 25 C25 1.3139 2.0012 1.2538 C.ar 1 <1> -0.0592 26 C26 0.1262 1.3819 0.8466 C.ar 1 <1> -0.0313 27 C27 4.0025 2.4304 1.1482 C.3 1 <1> -0.0407 28 H28 4.0141 -3.6965 -0.1119 H 1 <1> 0.0279 29 H29 2.8808 -2.4081 0.4016 H 1 <1> 0.0279 30 H30 2.3777 -3.6171 -0.8354 H 1 <1> 0.0279 31 H31 2.8718 0.5328 -3.7808 H 1 <1> 0.0634 32 H32 5.2334 0.3020 -4.5157 H 1 <1> 0.0626 33 H33 6.7039 -1.3957 -3.4547 H 1 <1> 0.0626 34 H34 5.8131 -2.8623 -1.6588 H 1 <1> 0.0629 35 H35 -1.1594 -1.5268 -3.2818 H 1 <1> 0.0561 36 H36 -0.9046 -2.8218 -2.0558 H 1 <1> 0.0561 37 H37 -5.8798 2.1421 -1.8805 H 1 <1> 0.0482 38 H38 -4.2456 2.1514 -1.1478 H 1 <1> 0.0482 39 H39 -4.7080 0.8589 -2.3141 H 1 <1> 0.0482 40 H40 -7.1599 0.1208 0.8668 H 1 <1> 0.0482 41 H41 -7.1801 1.8390 0.3617 H 1 <1> 0.0482 42 H42 -7.6425 0.5464 -0.8047 H 1 <1> 0.0482 43 H43 3.4897 0.4373 -0.8504 H 1 <1> 0.0613 44 H44 1.2948 2.7444 2.0427 H 1 <1> 0.0604 45 H45 -0.8125 1.6455 1.3202 H 1 <1> 0.0629 46 H46 4.8369 2.0311 0.5530 H 1 <1> 0.0275 47 H47 3.9342 3.5162 0.9859 H 1 <1> 0.0275 48 H48 4.1891 2.2212 2.2119 H 1 <1> 0.0275 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 3 8 1 9 8 9 2 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 2 15 14 15 1 16 15 11 2 17 14 16 1 18 16 17 2 19 16 18 1 20 18 19 1 21 18 20 1 22 12 21 1 23 21 22 ar 24 22 8 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 21 ar 30 24 27 1 31 1 28 1 32 1 29 1 33 1 30 1 34 4 31 1 35 5 32 1 36 6 33 1 37 7 34 1 38 10 35 1 39 10 36 1 40 19 37 1 41 19 38 1 42 19 39 1 43 20 40 1 44 20 41 1 45 20 42 1 46 23 43 1 47 25 44 1 48 26 45 1 49 27 46 1 50 27 47 1 51 27 48 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 29 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:24 2004 @MOLECULE 26 29 1 45 48 1 0 0 SMALL GASTEIGER @ATOM 1 C1 3.6118 -1.7057 1.5181 C.3 1 <1> -0.0384 2 C2 4.3747 -0.3661 0.7113 C.ar 1 <1> -0.0380 3 C3 3.7199 0.2806 -0.3437 C.ar 1 <1> 0.0098 4 C4 4.3337 1.3585 -0.9929 C.ar 1 <1> -0.0490 5 C5 5.6023 1.7896 -0.5871 C.ar 1 <1> -0.0594 6 C6 6.2572 1.1428 0.4678 C.ar 1 <1> -0.0599 7 C7 5.6433 0.0650 1.1170 C.ar 1 <1> -0.0565 8 C8 2.3787 -0.1751 -0.7727 C.2 1 <1> 0.0708 9 N9 2.3639 -1.1243 -1.6898 N.2 1 <1> -0.2918 10 C10 1.2123 -1.7862 -2.3197 C.3 1 <1> 0.0920 11 C11 -0.2538 -1.5325 -2.0619 C.2 1 <1> 0.1545 12 N12 -0.7796 -0.6329 -1.1880 N.pl3 1 <1> -0.1610 13 N13 -2.2205 -0.7554 -1.2941 N.2 1 <1> -0.1614 14 C14 -2.4595 -1.6899 -2.1951 C.2 1 <1> 0.2069 15 N15 -1.2345 -2.1720 -2.6716 N.2 1 <1> -0.2298 16 C16 -3.7974 -2.1506 -2.6289 C.2 1 <1> 0.2691 17 O17 -3.8980 -3.0518 -3.4599 O.2 1 <1> -0.3223 18 N18 -4.8909 -1.5901 -2.1201 N.am 1 <1> -0.2910 19 C19 -6.2198 -2.0434 -2.5555 C.3 1 <1> 0.0162 20 C20 -0.1344 0.2755 -0.3157 C.ar 1 <1> 0.0974 21 C21 1.2339 0.4944 -0.1158 C.ar 1 <1> 0.0351 22 C22 1.6614 1.4549 0.8087 C.ar 1 <1> -0.0482 23 C23 0.7206 2.1964 1.5334 C.ar 1 <1> -0.0525 24 C24 -0.6476 1.9774 1.3335 C.ar 1 <1> -0.0592 25 C25 -1.0751 1.0170 0.4090 C.ar 1 <1> -0.0313 26 C26 1.2519 3.3901 2.6825 C.3 1 <1> -0.0407 27 H27 4.2798 -2.0739 2.3107 H 1 <1> 0.0279 28 H28 2.6638 -1.3802 1.9712 H 1 <1> 0.0279 29 H29 3.4251 -2.5185 0.8009 H 1 <1> 0.0279 30 H30 3.8267 1.8593 -1.8097 H 1 <1> 0.0634 31 H31 6.0775 2.6242 -1.0897 H 1 <1> 0.0626 32 H32 7.2396 1.4765 0.7819 H 1 <1> 0.0626 33 H33 6.1503 -0.4357 1.9339 H 1 <1> 0.0629 34 H34 1.3309 -1.6049 -3.3981 H 1 <1> 0.0561 35 H35 1.3420 -2.8568 -2.1029 H 1 <1> 0.0561 36 H36 -4.8091 -0.8603 -1.4413 H 1 <1> 0.1802 37 H37 -6.9882 -1.4625 -2.0243 H 1 <1> 0.0479 38 H38 -6.3346 -1.8837 -3.6377 H 1 <1> 0.0479 39 H39 -6.3489 -3.1096 -2.3179 H 1 <1> 0.0479 40 H40 2.7208 1.6245 0.9634 H 1 <1> 0.0613 41 H41 -1.3760 2.5515 1.8946 H 1 <1> 0.0604 42 H42 -2.1345 0.8475 0.2543 H 1 <1> 0.0629 43 H43 2.3516 3.4117 2.6939 H 1 <1> 0.0275 44 H44 0.8772 4.3828 2.3925 H 1 <1> 0.0275 45 H45 0.8883 3.1310 3.6878 H 1 <1> 0.0275 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 3 8 1 9 8 9 2 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 2 15 14 15 1 16 15 11 2 17 14 16 1 18 16 17 2 19 16 18 1 20 18 19 1 21 12 20 1 22 20 21 ar 23 21 8 1 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 20 ar 29 23 26 1 30 1 27 1 31 1 28 1 32 1 29 1 33 4 30 1 34 5 31 1 35 6 32 1 36 7 33 1 37 10 34 1 38 10 35 1 39 18 36 1 40 19 37 1 41 19 38 1 42 19 39 1 43 22 40 1 44 24 41 1 45 25 42 1 46 26 43 1 47 26 44 1 48 26 45 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 25 28 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:24 2004 @MOLECULE 25 28 1 42 45 1 0 0 SMALL GASTEIGER @ATOM 1 C1 3.1451 -1.9035 1.3378 C.3 1 <1> -0.0384 2 C2 3.9376 -0.6005 0.5002 C.ar 1 <1> -0.0380 3 C3 3.2717 0.0793 -0.5266 C.ar 1 <1> 0.0098 4 C4 3.9094 1.1277 -1.2005 C.ar 1 <1> -0.0490 5 C5 5.2130 1.4964 -0.8476 C.ar 1 <1> -0.0594 6 C6 5.8790 0.8166 0.1793 C.ar 1 <1> -0.0599 7 C7 5.2413 -0.2318 0.8532 C.ar 1 <1> -0.0565 8 C8 1.8935 -0.3105 -0.8997 C.2 1 <1> 0.0708 9 N9 1.7951 -1.2560 -1.8156 N.2 1 <1> -0.2918 10 C10 0.5879 -1.8603 -2.3972 C.3 1 <1> 0.0920 11 C11 -0.8524 -1.5368 -2.0790 C.2 1 <1> 0.1545 12 N12 -1.2976 -0.6146 -1.1841 N.pl3 1 <1> -0.1610 13 N13 -2.7459 -0.6674 -1.2305 N.2 1 <1> -0.1614 14 C14 -3.0667 -1.5875 -2.1209 C.2 1 <1> 0.2067 15 N15 -1.8871 -2.1271 -2.6476 N.2 1 <1> -0.2298 16 C16 -4.4420 -1.9823 -2.4990 C.2 1 <1> 0.2669 17 O17 -4.6202 -2.8760 -3.3251 O.2 1 <1> -0.3225 18 N18 -5.4853 -1.3707 -1.9454 N.am 1 <1> -0.3020 19 C19 -0.5739 0.2598 -0.3392 C.ar 1 <1> 0.0974 20 C20 0.8104 0.4121 -0.1961 C.ar 1 <1> 0.0351 21 C21 1.3216 1.3490 0.7100 C.ar 1 <1> -0.0482 22 C22 0.4484 2.1335 1.4730 C.ar 1 <1> -0.0525 23 C23 -0.9359 1.9811 1.3299 C.ar 1 <1> -0.0592 24 C24 -1.4470 1.0443 0.4238 C.ar 1 <1> -0.0313 25 C25 1.0837 3.2979 2.5992 C.3 1 <1> -0.0407 26 H26 3.8268 -2.3051 2.1020 H 1 <1> 0.0279 27 H27 2.2335 -1.5336 1.8299 H 1 <1> 0.0279 28 H28 2.8898 -2.7048 0.6289 H 1 <1> 0.0279 29 H29 3.3937 1.6540 -1.9956 H 1 <1> 0.0634 30 H30 5.7067 2.3082 -1.3694 H 1 <1> 0.0626 31 H31 6.8884 1.1020 0.4526 H 1 <1> 0.0626 32 H32 5.7569 -0.7581 1.6483 H 1 <1> 0.0629 33 H33 0.6704 -1.6828 -3.4796 H 1 <1> 0.0561 34 H34 0.6747 -2.9363 -2.1859 H 1 <1> 0.0561 35 H35 -6.4146 -1.6374 -2.2008 H 1 <1> 0.1769 36 H36 -5.3404 -0.6441 -1.2737 H 1 <1> 0.1769 37 H37 2.3935 1.4670 0.8208 H 1 <1> 0.0613 38 H38 -1.6120 2.5885 1.9207 H 1 <1> 0.0604 39 H39 -2.5189 0.9264 0.3130 H 1 <1> 0.0629 40 H40 2.1827 3.2664 2.5651 H 1 <1> 0.0275 41 H41 0.7457 4.3081 2.3250 H 1 <1> 0.0275 42 H42 0.7499 3.0545 3.6187 H 1 <1> 0.0275 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 3 8 1 9 8 9 2 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 2 15 14 15 1 16 15 11 2 17 14 16 1 18 16 17 2 19 16 18 1 20 12 19 1 21 19 20 ar 22 20 8 1 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 19 ar 28 22 25 1 29 1 26 1 30 1 27 1 31 1 28 1 32 4 29 1 33 5 30 1 34 6 31 1 35 7 32 1 36 10 33 1 37 10 34 1 38 18 35 1 39 18 36 1 40 21 37 1 41 23 38 1 42 24 39 1 43 25 40 1 44 25 41 1 45 25 42 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 25 28 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:24 2004 @MOLECULE 25 28 1 40 43 1 0 0 SMALL GASTEIGER @ATOM 1 C1 3.0894 -1.9102 1.3358 C.3 1 <1> -0.0384 2 C2 3.8964 -0.6300 0.4770 C.ar 1 <1> -0.0380 3 C3 3.2346 0.0464 -0.5548 C.ar 1 <1> 0.0098 4 C4 3.8839 1.0765 -1.2458 C.ar 1 <1> -0.0490 5 C5 5.1949 1.4301 -0.9049 C.ar 1 <1> -0.0594 6 C6 5.8567 0.7537 0.1269 C.ar 1 <1> -0.0599 7 C7 5.2074 -0.2763 0.8178 C.ar 1 <1> -0.0565 8 C8 1.8487 -0.3274 -0.9151 C.2 1 <1> 0.0708 9 N9 1.7308 -1.2714 -1.8302 N.2 1 <1> -0.2918 10 C10 0.5114 -1.8617 -2.4007 C.3 1 <1> 0.0919 11 C11 -0.9219 -1.5219 -2.0689 C.2 1 <1> 0.1533 12 N12 -1.3482 -0.5951 -1.1695 N.pl3 1 <1> -0.1623 13 N13 -2.7974 -0.6314 -1.2023 N.2 1 <1> -0.1710 14 C14 -3.1370 -1.5474 -2.0900 C.2 1 <1> 0.1583 15 N15 -1.9686 -2.1002 -2.6279 N.2 1 <1> -0.2383 16 C16 -4.5203 -1.9263 -2.4553 C.2 1 <1> 0.1207 17 O17 -4.7147 -2.8012 -3.2831 O.co2 1 <1> -0.5276 18 O18 -5.5436 -1.3178 -1.8853 O.co2 1 <1> -0.5276 19 C19 -0.6067 0.2706 -0.3312 C.ar 1 <1> 0.0973 20 C20 0.7806 0.4072 -0.2010 C.ar 1 <1> 0.0351 21 C21 1.3108 1.3378 0.7005 C.ar 1 <1> -0.0482 22 C22 0.4539 2.1319 1.4719 C.ar 1 <1> -0.0525 23 C23 -0.9334 1.9953 1.3417 C.ar 1 <1> -0.0592 24 C24 -1.4636 1.0647 0.4402 C.ar 1 <1> -0.0313 25 C25 1.1129 3.2885 2.5924 C.3 1 <1> -0.0407 26 H26 3.7695 -2.3121 2.1013 H 1 <1> 0.0279 27 H27 2.1863 -1.5205 1.8281 H 1 <1> 0.0279 28 H28 2.8181 -2.7167 0.6387 H 1 <1> 0.0279 29 H29 3.3716 1.6002 -2.0447 H 1 <1> 0.0634 30 H30 5.6976 2.2277 -1.4399 H 1 <1> 0.0626 31 H31 6.8718 1.0275 0.3908 H 1 <1> 0.0626 32 H32 5.7198 -0.8000 1.6167 H 1 <1> 0.0629 33 H33 0.5858 -1.6847 -3.4838 H 1 <1> 0.0561 34 H34 0.5879 -2.9387 -2.1906 H 1 <1> 0.0561 35 H35 2.3849 1.4435 0.8013 H 1 <1> 0.0613 36 H36 -1.5970 2.6101 1.9390 H 1 <1> 0.0604 37 H37 -2.5377 0.9590 0.3394 H 1 <1> 0.0629 38 H38 2.2111 3.2445 2.5480 H 1 <1> 0.0275 39 H39 0.7838 4.3026 2.3217 H 1 <1> 0.0275 40 H40 0.7859 3.0485 3.6149 H 1 <1> 0.0275 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 3 8 1 9 8 9 2 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 2 15 14 15 1 16 15 11 2 17 14 16 1 18 16 17 1 19 16 18 1 20 12 19 1 21 19 20 ar 22 20 8 1 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 19 ar 28 22 25 1 29 1 26 1 30 1 27 1 31 1 28 1 32 4 29 1 33 5 30 1 34 6 31 1 35 7 32 1 36 10 33 1 37 10 34 1 38 21 35 1 39 23 36 1 40 24 37 1 41 25 38 1 42 25 39 1 43 25 40 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 25 26 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:24 2004 @MOLECULE 25 26 1 52 53 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.7889 2.8647 1.3755 N.am 1 <1> -0.2154 2 C2 1.1531 1.5890 1.2815 C.2 1 <1> 0.2994 3 N3 0.5579 0.9711 0.2653 N.am 1 <1> -0.2596 4 C4 -0.3077 1.9580 -0.3964 C.3 1 <1> 0.1246 5 C5 -0.0808 3.2027 0.4278 C.2 1 <1> 0.2383 6 O6 -0.5962 4.3064 0.2571 O.2 1 <1> -0.3286 7 C7 -1.7739 1.5280 -0.3964 C.3 1 <1> -0.0019 8 C8 -2.2466 1.3514 -1.8196 C.2 1 <1> -0.0851 9 C9 -3.5238 1.0296 -2.0664 C.2 1 <1> -0.0876 10 C10 -4.4903 0.8435 -0.9212 C.3 1 <1> -0.0309 11 C11 -5.8560 0.4321 -1.4692 C.3 1 <1> -0.0133 12 C12 -6.8294 0.2716 -0.3260 C.2 1 <1> 0.0437 13 O13 -6.4709 0.5011 0.8173 O.co2 1 <1> -0.5464 14 O14 -8.0683 -0.1171 -0.5637 O.co2 1 <1> -0.5464 15 C15 0.7328 -0.4357 -0.1236 C.3 1 <1> 0.0309 16 C16 1.9360 -0.5602 -1.0572 C.3 1 <1> -0.0072 17 C17 2.4171 -2.0104 -1.0773 C.3 1 <1> 0.0598 18 O18 1.3972 -2.8433 -1.6350 O.3 1 <1> -0.3914 19 C19 3.6822 -2.1155 -1.9279 C.3 1 <1> -0.0149 20 C20 4.8946 -1.5970 -1.1323 C.3 1 <1> -0.0479 21 C21 6.2020 -1.7571 -1.9302 C.3 1 <1> -0.0527 22 C22 6.4087 -3.2134 -2.3863 C.3 1 <1> -0.0530 23 C23 5.1963 -3.7320 -3.1818 C.3 1 <1> -0.0527 24 C24 3.8889 -3.5719 -2.3839 C.3 1 <1> -0.0479 25 O25 1.9610 1.0351 2.0581 O.2 1 <1> -0.3232 26 H26 1.1282 3.4940 2.0747 H 1 <1> 0.2048 27 H27 -0.0000 2.1150 -1.4407 H 1 <1> 0.0672 28 H28 -1.8821 0.5715 0.1359 H 1 <1> 0.0336 29 H29 -2.3889 2.2995 0.0898 H 1 <1> 0.0336 30 H30 -1.5495 1.4856 -2.6455 H 1 <1> 0.0570 31 H31 -3.8647 0.9023 -3.0928 H 1 <1> 0.0569 32 H32 -4.1241 0.0540 -0.2485 H 1 <1> 0.0309 33 H33 -4.5986 1.7876 -0.3673 H 1 <1> 0.0309 34 H34 -6.2332 1.2079 -2.1517 H 1 <1> 0.0311 35 H35 -5.7709 -0.5267 -2.0016 H 1 <1> 0.0311 36 H36 0.9111 -1.0506 0.7709 H 1 <1> 0.0510 37 H37 -0.1649 -0.7915 -0.6504 H 1 <1> 0.0510 38 H38 1.6485 -0.2663 -2.0774 H 1 <1> 0.0309 39 H39 2.7543 0.0814 -0.6986 H 1 <1> 0.0309 40 H40 2.6510 -2.3405 -0.0544 H 1 <1> 0.0596 41 H41 1.7031 -3.7427 -1.6443 H 1 <1> 0.2098 42 H42 3.5607 -1.4980 -2.8300 H 1 <1> 0.0326 43 H43 4.7535 -0.5294 -0.9081 H 1 <1> 0.0269 44 H44 4.9872 -2.1677 -0.1965 H 1 <1> 0.0269 45 H45 6.1645 -1.1159 -2.8232 H 1 <1> 0.0265 46 H46 7.0532 -1.4679 -1.2963 H 1 <1> 0.0265 47 H47 7.2973 -3.2701 -3.0321 H 1 <1> 0.0265 48 H48 6.5449 -3.8556 -1.5037 H 1 <1> 0.0265 49 H49 5.1037 -3.1614 -4.1176 H 1 <1> 0.0265 50 H50 5.3374 -4.7996 -3.4059 H 1 <1> 0.0265 51 H51 3.0377 -3.8611 -3.0177 H 1 <1> 0.0269 52 H52 3.9264 -4.2130 -1.4909 H 1 <1> 0.0269 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 1 1 6 5 6 2 7 4 7 1 8 7 8 1 9 8 9 2 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 12 14 1 15 3 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 17 19 1 20 19 20 1 21 20 21 1 22 21 22 1 23 22 23 1 24 23 24 1 25 24 19 1 26 2 25 2 27 1 26 1 28 4 27 1 29 7 28 1 30 7 29 1 31 8 30 1 32 9 31 1 33 10 32 1 34 10 33 1 35 11 34 1 36 11 35 1 37 15 36 1 38 15 37 1 39 16 38 1 40 16 39 1 41 17 40 1 42 18 41 1 43 19 42 1 44 20 43 1 45 20 44 1 46 21 45 1 47 21 46 1 48 22 47 1 49 22 48 1 50 23 49 1 51 23 50 1 52 24 51 1 53 24 52 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 23 25 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:24 2004 @MOLECULE 23 25 1 50 52 1 0 0 SMALL GASTEIGER @ATOM 1 C1 2.4633 -3.1067 4.3900 C.3 1 <1> -0.0410 2 C2 2.5224 -2.3212 2.8385 C.ar 1 <1> -0.0522 3 C3 1.3641 -1.7489 2.2991 C.ar 1 <1> -0.0341 4 C4 1.4117 -1.1169 1.0508 C.ar 1 <1> 0.0656 5 C5 2.6175 -1.0572 0.3419 C.ar 1 <1> 0.0224 6 C6 3.7757 -1.6294 0.8814 C.ar 1 <1> -0.0524 7 C7 3.7281 -2.2614 2.1297 C.ar 1 <1> -0.0620 8 S8 2.5213 -0.2276 -1.2187 S.3 1 <1> -0.1183 9 C9 1.2170 0.9555 -1.0402 C.ar 1 <1> 0.0224 10 C10 0.2192 0.5968 -0.1259 C.ar 1 <1> 0.0653 11 C11 -0.8644 1.4540 0.0998 C.ar 1 <1> -0.0370 12 C12 -0.9503 2.6700 -0.5888 C.ar 1 <1> -0.0635 13 C13 0.0475 3.0287 -1.5030 C.ar 1 <1> -0.0649 14 C14 1.1311 2.1715 -1.7287 C.ar 1 <1> -0.0526 15 N15 0.1635 -0.5898 0.6429 N.pl3 1 <1> -0.2759 16 C16 -0.5532 -1.6169 -0.1267 C.3 1 <1> 0.0461 17 C17 -1.9774 -1.7539 0.4095 C.3 1 <1> 0.0268 18 C18 -2.9502 -1.0659 -0.5471 C.3 1 <1> -0.0251 19 N19 -3.8562 -0.1963 0.2170 N.4 1 <1> 0.2313 20 C20 -4.4058 0.8390 -0.6702 C.3 1 <1> -0.0433 21 C21 -4.9549 -1.0000 0.7717 C.3 1 <1> -0.0433 22 C22 -2.3375 -3.2323 0.5249 C.3 1 <1> -0.0529 23 C23 -2.0682 -1.0995 1.7851 C.3 1 <1> -0.0529 24 H24 1.4372 -3.0486 4.7820 H 1 <1> 0.0274 25 H25 2.7476 -4.1642 4.2861 H 1 <1> 0.0274 26 H26 3.1439 -2.6025 5.0919 H 1 <1> 0.0274 27 H27 0.4305 -1.7951 2.8480 H 1 <1> 0.0623 28 H28 4.7094 -1.5831 0.3326 H 1 <1> 0.0605 29 H29 4.6249 -2.7045 2.5474 H 1 <1> 0.0598 30 H30 -1.6369 1.1762 0.8077 H 1 <1> 0.0620 31 H31 -1.7894 3.3337 -0.4141 H 1 <1> 0.0596 32 H32 -0.0190 3.9702 -2.0361 H 1 <1> 0.0595 33 H33 1.9036 2.4493 -2.4366 H 1 <1> 0.0604 34 H34 -0.5983 -1.3253 -1.1863 H 1 <1> 0.0548 35 H35 -0.0401 -2.5846 -0.0255 H 1 <1> 0.0548 36 H36 -2.3919 -0.4518 -1.2690 H 1 <1> 0.0820 37 H37 -3.5467 -1.8213 -1.0796 H 1 <1> 0.0820 38 H38 -3.3553 0.2355 0.9777 H 1 <1> 0.2028 39 H39 -5.0821 1.4848 -0.0910 H 1 <1> 0.0777 40 H40 -3.5904 1.4519 -1.0816 H 1 <1> 0.0777 41 H41 -4.9719 0.3700 -1.4884 H 1 <1> 0.0777 42 H42 -4.5353 -1.7717 1.4339 H 1 <1> 0.0777 43 H43 -5.6323 -0.3581 1.3540 H 1 <1> 0.0777 44 H44 -5.5096 -1.4896 -0.0423 H 1 <1> 0.0777 45 H45 -1.6329 -3.7197 1.2148 H 1 <1> 0.0237 46 H46 -3.3583 -3.3400 0.9203 H 1 <1> 0.0237 47 H47 -2.2645 -3.7142 -0.4612 H 1 <1> 0.0237 48 H48 -1.8073 -0.0348 1.6931 H 1 <1> 0.0237 49 H49 -3.0936 -1.1847 2.1741 H 1 <1> 0.0237 50 H50 -1.3631 -1.5825 2.4775 H 1 <1> 0.0237 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 9 ar 16 10 15 1 17 15 4 1 18 15 16 1 19 16 17 1 20 17 18 1 21 18 19 1 22 19 20 1 23 19 21 1 24 17 22 1 25 17 23 1 26 1 24 1 27 1 25 1 28 1 26 1 29 3 27 1 30 6 28 1 31 7 29 1 32 11 30 1 33 12 31 1 34 13 32 1 35 14 33 1 36 16 34 1 37 16 35 1 38 18 36 1 39 18 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 20 41 1 44 21 42 1 45 21 43 1 46 21 44 1 47 22 45 1 48 22 46 1 49 22 47 1 50 23 48 1 51 23 49 1 52 23 50 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 24 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:24 2004 @MOLECULE 22 24 1 47 49 1 0 0 SMALL GASTEIGER @ATOM 1 C1 5.7674 -1.6624 -2.6050 C.3 1 <1> -0.0410 2 C2 4.2203 -0.8792 -2.4603 C.ar 1 <1> -0.0522 3 C3 3.6469 -0.6902 -1.1972 C.ar 1 <1> -0.0341 4 C4 2.4022 -0.0600 -1.0807 C.ar 1 <1> 0.0656 5 C5 1.7309 0.3811 -2.2274 C.ar 1 <1> 0.0224 6 C6 2.3044 0.1921 -3.4905 C.ar 1 <1> -0.0524 7 C7 3.5491 -0.4380 -3.6069 C.ar 1 <1> -0.0620 8 S8 0.1701 1.1579 -1.9217 S.3 1 <1> -0.1183 9 C9 0.3113 1.8732 -0.3088 C.ar 1 <1> 0.0224 10 C10 1.1935 1.2104 0.5528 C.ar 1 <1> 0.0653 11 C11 1.3878 1.6843 1.8558 C.ar 1 <1> -0.0370 12 C12 0.6999 2.8210 2.2971 C.ar 1 <1> -0.0635 13 C13 -0.1823 3.4838 1.4354 C.ar 1 <1> -0.0649 14 C14 -0.3766 3.0099 0.1325 C.ar 1 <1> -0.0526 15 N15 1.9574 0.0565 0.2575 N.pl3 1 <1> -0.2766 16 C16 1.1635 -1.1336 0.5957 C.3 1 <1> 0.0364 17 C17 -0.0807 -1.1844 -0.2898 C.3 1 <1> -0.0263 18 C18 -0.9006 -2.4269 0.0546 C.3 1 <1> -0.0106 19 C19 -2.1210 -2.5020 -0.8617 C.3 1 <1> -0.0323 20 N20 -3.0964 -3.4488 -0.3022 N.4 1 <1> 0.2309 21 C21 -4.3271 -3.4165 -1.1055 C.3 1 <1> -0.0433 22 C22 -2.5314 -4.8056 -0.3256 C.3 1 <1> -0.0433 23 H23 6.1277 -1.9318 -1.6012 H 1 <1> 0.0274 24 H24 5.6698 -2.5772 -3.2079 H 1 <1> 0.0274 25 H25 6.4911 -0.9796 -3.0740 H 1 <1> 0.0274 26 H26 4.1667 -1.0318 -0.3094 H 1 <1> 0.0623 27 H27 1.7847 0.5337 -4.3784 H 1 <1> 0.0605 28 H28 3.9932 -0.5843 -4.5849 H 1 <1> 0.0598 29 H29 2.0709 1.1711 2.5230 H 1 <1> 0.0620 30 H30 0.8503 3.1879 3.3060 H 1 <1> 0.0596 31 H31 -0.7149 4.3639 1.7771 H 1 <1> 0.0595 32 H32 -1.0597 3.5231 -0.5347 H 1 <1> 0.0604 33 H33 1.7603 -2.0414 0.4235 H 1 <1> 0.0541 34 H34 0.8493 -1.0855 1.6487 H 1 <1> 0.0541 35 H35 -0.6985 -0.2910 -0.1166 H 1 <1> 0.0288 36 H36 0.2162 -1.2358 -1.3477 H 1 <1> 0.0288 37 H37 -0.2893 -3.3296 -0.0919 H 1 <1> 0.0317 38 H38 -1.2423 -2.3707 1.0986 H 1 <1> 0.0317 39 H39 -2.5911 -1.5106 -0.9388 H 1 <1> 0.0814 40 H40 -1.8174 -2.8517 -1.8594 H 1 <1> 0.0814 41 H41 -3.3044 -3.2015 0.6526 H 1 <1> 0.2028 42 H42 -5.0510 -4.1273 -0.6803 H 1 <1> 0.0777 43 H43 -4.7623 -2.4065 -1.0846 H 1 <1> 0.0777 44 H44 -4.1058 -3.7081 -2.1427 H 1 <1> 0.0777 45 H45 -1.6115 -4.8209 0.2774 H 1 <1> 0.0777 46 H46 -3.2514 -5.5192 0.1014 H 1 <1> 0.0777 47 H47 -2.2870 -5.0924 -1.3590 H 1 <1> 0.0777 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 9 ar 16 10 15 1 17 15 4 1 18 15 16 1 19 16 17 1 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 1 24 20 22 1 25 1 23 1 26 1 24 1 27 1 25 1 28 3 26 1 29 6 27 1 30 7 28 1 31 11 29 1 32 12 30 1 33 13 31 1 34 14 32 1 35 16 33 1 36 16 34 1 37 17 35 1 38 17 36 1 39 18 37 1 40 18 38 1 41 19 39 1 42 19 40 1 43 20 41 1 44 21 42 1 45 21 43 1 46 21 44 1 47 22 45 1 48 22 46 1 49 22 47 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 17 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:24 2004 @MOLECULE 17 19 1 28 30 1 0 0 SMALL GASTEIGER @ATOM 1 S1 0.1433 1.9845 0.0591 S.3 1 <1> -0.1227 2 C2 -1.4490 1.3259 0.6449 C.3 1 <1> 0.0337 3 C3 -1.1105 -0.0109 1.2602 C.2 1 <1> 0.0408 4 N4 0.2139 -0.2224 1.4857 N.pl3 1 <1> -0.2868 5 C5 0.3889 -1.4527 2.0382 C.2 1 <1> 0.0039 6 C6 -0.8042 -2.0469 2.1762 C.2 1 <1> -0.0411 7 C7 -1.8032 -1.0860 1.6577 C.2 1 <1> 0.0494 8 C8 -3.2696 -1.2748 1.5919 C.2 1 <1> 0.2185 9 O9 -4.0136 -0.2971 1.5325 O.2 1 <1> -0.3356 10 N10 -3.7830 -2.5017 1.5969 N.am 1 <1> -0.3108 11 C11 1.1264 0.8654 1.1049 C.3 1 <1> 0.1173 12 C12 2.2856 0.3092 0.3131 C.ar 1 <1> 0.0135 13 C13 2.0603 -0.3952 -0.8756 C.ar 1 <1> 0.0214 14 N14 3.0880 -0.8894 -1.5794 N.ar 1 <1> -0.2893 15 C15 4.3571 -0.7316 -1.1794 C.ar 1 <1> 0.0152 16 C16 4.6530 -0.0375 -0.0002 C.ar 1 <1> -0.0362 17 C17 3.6008 0.4908 0.7573 C.ar 1 <1> -0.0446 18 H18 -1.8938 1.9878 1.4025 H 1 <1> 0.0422 19 H19 -2.1500 1.1892 -0.1917 H 1 <1> 0.0422 20 H20 1.3464 -1.8861 2.3232 H 1 <1> 0.0711 21 H21 -0.9992 -3.0365 2.5868 H 1 <1> 0.0587 22 H22 -4.7738 -2.6293 1.5524 H 1 <1> 0.1748 23 H23 -3.1782 -3.2966 1.6451 H 1 <1> 0.1748 24 H24 1.5132 1.3882 1.9920 H 1 <1> 0.0741 25 H25 1.0463 -0.5420 -1.2296 H 1 <1> 0.0914 26 H26 5.1628 -1.1456 -1.7749 H 1 <1> 0.0910 27 H27 5.6805 0.0889 0.3213 H 1 <1> 0.0687 28 H28 3.8015 1.0326 1.6745 H 1 <1> 0.0642 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 6 7 1 7 7 3 2 8 7 8 1 9 8 9 2 10 8 10 1 11 4 11 1 12 11 1 1 13 11 12 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 12 ar 20 2 18 1 21 2 19 1 22 5 20 1 23 6 21 1 24 10 22 1 25 10 23 1 26 11 24 1 27 13 25 1 28 15 26 1 29 16 27 1 30 17 28 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 69 74 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:24 2004 @MOLECULE 69 74 1 139 144 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -7.7845 -4.3720 1.1596 N.4 1 <1> 0.2485 2 C2 -7.5556 -3.9559 2.5771 C.3 1 <1> 0.0162 3 C3 -8.7472 -3.2691 3.2004 C.ar 1 <1> 0.0199 4 C4 -9.7744 -2.7388 2.4106 C.ar 1 <1> -0.0179 5 C5 -10.8676 -2.1072 3.0156 C.ar 1 <1> -0.0153 6 C6 -10.9336 -2.0059 4.4104 C.ar 1 <1> 0.1021 7 C7 -9.9065 -2.5362 5.2001 C.ar 1 <1> 0.1023 8 C8 -8.8133 -3.1678 4.5951 C.ar 1 <1> -0.0103 9 O9 -9.9711 -2.4371 6.5650 O.3 1 <1> -0.3577 10 C10 -8.8780 -2.9545 7.3282 C.3 1 <1> 0.0324 11 O11 -12.0034 -1.3879 5.0024 O.3 1 <1> -0.3577 12 C12 -13.0488 -0.8999 4.1575 C.3 1 <1> 0.0324 13 C13 -9.7311 -2.8327 0.9041 C.3 1 <1> 0.0178 14 C14 -8.3469 -3.2379 0.3643 C.3 1 <1> -0.0247 15 C15 -7.1616 -5.1709 3.4158 C.3 1 <1> 0.0254 16 C16 -5.7750 -4.9664 3.9776 C.ar 1 <1> -0.0257 17 C17 -5.6111 -4.4123 5.2528 C.ar 1 <1> -0.0157 18 C18 -4.3255 -4.2228 5.7737 C.ar 1 <1> 0.1021 19 C19 -3.2038 -4.5872 5.0194 C.ar 1 <1> 0.1018 20 C20 -3.3677 -5.1413 3.7442 C.ar 1 <1> -0.0188 21 C21 -4.6533 -5.3308 3.2233 C.ar 1 <1> -0.0424 22 O22 -1.9458 -4.4017 5.5292 O.3 1 <1> -0.3577 23 C23 -0.8306 -4.7891 4.7222 C.3 1 <1> 0.0324 24 O24 -4.1651 -3.6806 7.0216 O.3 1 <1> -0.3577 25 C25 -5.3400 -3.3239 7.7547 C.3 1 <1> 0.0324 26 C26 -6.5010 -4.8367 0.5498 C.3 1 <1> -0.0152 27 C27 -5.4750 -3.7055 0.5986 C.3 1 <1> 0.0865 28 C28 -4.2024 -4.1505 -0.0815 C.2 1 <1> 0.2596 29 O29 -4.1384 -5.2565 -0.5924 O.2 1 <1> -0.2963 30 O30 -3.1354 -3.3245 -0.1242 O.3 1 <1> -0.3029 31 C31 -1.9671 -3.7722 -0.8166 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C.3 1 <1> 0.0324 53 C53 10.1571 0.2496 -1.5081 C.3 1 <1> 0.0178 54 C54 8.8688 -0.5633 -1.7340 C.3 1 <1> -0.0247 55 C55 7.6956 1.2158 -4.8823 C.3 1 <1> 0.0254 56 C56 6.2560 1.6424 -5.0423 C.ar 1 <1> -0.0257 57 C57 5.9326 3.0027 -5.1121 C.ar 1 <1> -0.0157 58 C58 4.5978 3.3982 -5.2605 C.ar 1 <1> 0.1021 59 C59 3.5865 2.4333 -5.3390 C.ar 1 <1> 0.1018 60 C60 3.9098 1.0730 -5.2691 C.ar 1 <1> -0.0188 61 C61 5.2446 0.6775 -5.1208 C.ar 1 <1> -0.0424 62 O62 2.2803 2.8203 -5.4842 O.3 1 <1> -0.3577 63 C63 1.2779 1.8011 -5.5176 C.3 1 <1> 0.0324 64 O64 4.2814 4.7294 -5.3289 O.3 1 <1> -0.3577 65 C65 5.3512 5.6771 -5.2802 C.3 1 <1> 0.0324 66 C66 9.4411 -0.8322 -4.1000 C.3 1 <1> -0.0406 67 C67 -8.7168 -5.5398 1.1140 C.3 1 <1> -0.0406 68 H68 -6.6846 -3.3064 2.6343 H 1 <1> 0.0920 69 H69 7.0685 1.2573 -2.9025 H 1 <1> 0.0920 70 H70 -11.6629 -1.6966 2.4041 H 1 <1> 0.0719 71 H71 -8.0180 -3.5784 5.2066 H 1 <1> 0.0721 72 H72 -9.0825 -2.7988 8.3977 H 1 <1> 0.0492 73 H73 -8.7648 -4.0320 7.1384 H 1 <1> 0.0492 74 H74 -7.9506 -2.4270 7.0604 H 1 <1> 0.0492 75 H75 -13.8262 -0.4350 4.7817 H 1 <1> 0.0492 76 H76 -12.6489 -0.1463 3.4631 H 1 <1> 0.0492 77 H77 -13.4936 -1.7321 3.5923 H 1 <1> 0.0492 78 H78 -10.4591 -3.5877 0.5726 H 1 <1> 0.0376 79 H79 -9.9878 -1.8517 0.4779 H 1 <1> 0.0376 80 H80 -8.4396 -3.5566 -0.6844 H 1 <1> 0.0819 81 H81 -7.6587 -2.3829 0.4370 H 1 <1> 0.0819 82 H82 -7.8688 -5.2940 4.2492 H 1 <1> 0.0383 83 H83 -7.1615 -6.0737 2.7875 H 1 <1> 0.0383 84 H84 -6.4796 -4.1300 5.8368 H 1 <1> 0.0719 85 H85 -2.4992 -5.4236 3.1602 H 1 <1> 0.0716 86 H86 -4.7802 -5.7597 2.2359 H 1 <1> 0.0696 87 H87 0.0991 -4.5768 5.2705 H 1 <1> 0.0492 88 H88 -0.8806 -5.8664 4.5055 H 1 <1> 0.0492 89 H89 -0.8308 -4.2172 3.7826 H 1 <1> 0.0492 90 H90 -5.0420 -2.9063 8.7277 H 1 <1> 0.0492 91 H91 -5.9126 -2.5660 7.2000 H 1 <1> 0.0492 92 H92 -5.9622 -4.2152 7.9229 H 1 <1> 0.0492 93 H93 -6.1100 -5.6965 1.1135 H 1 <1> 0.0826 94 H94 -6.6680 -5.1208 -0.4996 H 1 <1> 0.0826 95 H95 -5.8685 -2.8221 0.0745 H 1 <1> 0.0485 96 H96 -5.2494 -3.4514 1.6448 H 1 <1> 0.0485 97 H97 -1.6053 -4.7101 -0.3700 H 1 <1> 0.0546 98 H98 -2.2008 -3.9288 -1.8800 H 1 <1> 0.0546 99 H99 -1.2255 -1.7618 -1.1216 H 1 <1> 0.0286 100 H100 -0.5919 -2.5788 0.3536 H 1 <1> 0.0286 101 H101 0.7144 -4.1360 -1.0922 H 1 <1> 0.0267 102 H102 0.1112 -3.2669 -2.5502 H 1 <1> 0.0267 103 H103 1.1286 -1.1577 -1.6912 H 1 <1> 0.0286 104 H104 1.7690 -2.0612 -0.2705 H 1 <1> 0.0286 105 H105 3.0328 -3.5577 -1.8149 H 1 <1> 0.0546 106 H106 2.4237 -2.6035 -3.2161 H 1 <1> 0.0546 107 H107 5.7517 0.1509 -2.7088 H 1 <1> 0.0485 108 H108 6.4055 -0.9194 -1.4158 H 1 <1> 0.0485 109 H109 7.4970 -2.3271 -3.1709 H 1 <1> 0.0826 110 H110 6.8947 -1.1884 -4.4301 H 1 <1> 0.0826 111 H111 11.8383 2.2977 -1.0062 H 1 <1> 0.0719 112 H112 8.2389 3.5990 -4.1737 H 1 <1> 0.0721 113 H113 8.9811 6.9146 -4.7901 H 1 <1> 0.0492 114 H114 8.8936 5.2223 -5.3700 H 1 <1> 0.0492 115 H115 7.9119 5.7463 -3.9535 H 1 <1> 0.0492 116 H116 13.6720 5.2130 -0.7571 H 1 <1> 0.0492 117 H117 12.5652 4.0217 -0.0064 H 1 <1> 0.0492 118 H118 13.5722 3.5541 -1.4249 H 1 <1> 0.0492 119 H119 10.9868 -0.2885 -1.9897 H 1 <1> 0.0376 120 H120 10.3315 0.3150 -0.4240 H 1 <1> 0.0376 121 H121 9.0705 -1.6299 -1.5562 H 1 <1> 0.0819 122 H122 8.0855 -0.2102 -1.0472 H 1 <1> 0.0819 123 H123 8.3469 1.9952 -5.3046 H 1 <1> 0.0383 124 H124 7.8479 0.2681 -5.4196 H 1 <1> 0.0383 125 H125 6.7157 3.7498 -5.0512 H 1 <1> 0.0719 126 H126 3.1267 0.3259 -5.3298 H 1 <1> 0.0716 127 H127 5.4950 -0.3758 -5.0668 H 1 <1> 0.0696 128 H128 0.2915 2.2728 -5.6379 H 1 <1> 0.0492 129 H129 1.4579 1.1257 -6.3669 H 1 <1> 0.0492 130 H130 1.2903 1.2318 -4.5765 H 1 <1> 0.0492 131 H131 4.9334 6.6925 -5.3456 H 1 <1> 0.0492 132 H132 5.8992 5.5758 -4.3319 H 1 <1> 0.0492 133 H133 6.0342 5.5156 -6.1271 H 1 <1> 0.0492 134 H134 9.0670 -0.7035 -5.1264 H 1 <1> 0.0778 135 H135 10.3435 -0.2173 -3.9680 H 1 <1> 0.0778 136 H136 9.6829 -1.8929 -3.9374 H 1 <1> 0.0778 137 H137 -9.6810 -5.2457 1.5543 H 1 <1> 0.0778 138 H138 -8.8790 -5.8498 0.0712 H 1 <1> 0.0778 139 H139 -8.2989 -6.3763 1.6933 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 68 1 3 2 3 1 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 3 ar 10 7 9 1 11 9 10 1 12 6 11 1 13 11 12 1 14 4 13 1 15 13 14 1 16 14 1 1 17 2 15 1 18 15 16 1 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 16 ar 25 19 22 1 26 22 23 1 27 18 24 1 28 24 25 1 29 1 26 1 30 26 27 1 31 27 28 1 32 28 29 2 33 28 30 1 34 30 31 1 35 31 32 1 36 32 33 1 37 33 34 1 38 34 35 1 39 35 36 1 40 36 37 1 41 37 38 2 42 37 39 1 43 39 40 1 44 40 41 1 45 41 42 1 46 42 69 1 47 42 43 1 48 43 44 ar 49 44 45 ar 50 45 46 ar 51 46 47 ar 52 47 48 ar 53 48 43 ar 54 47 49 1 55 49 50 1 56 46 51 1 57 51 52 1 58 44 53 1 59 53 54 1 60 54 41 1 61 42 55 1 62 55 56 1 63 56 57 ar 64 57 58 ar 65 58 59 ar 66 59 60 ar 67 60 61 ar 68 61 56 ar 69 59 62 1 70 62 63 1 71 58 64 1 72 64 65 1 73 41 66 1 74 1 67 1 75 5 70 1 76 8 71 1 77 10 72 1 78 10 73 1 79 10 74 1 80 12 75 1 81 12 76 1 82 12 77 1 83 13 78 1 84 13 79 1 85 14 80 1 86 14 81 1 87 15 82 1 88 15 83 1 89 17 84 1 90 20 85 1 91 21 86 1 92 23 87 1 93 23 88 1 94 23 89 1 95 25 90 1 96 25 91 1 97 25 92 1 98 26 93 1 99 26 94 1 100 27 95 1 101 27 96 1 102 31 97 1 103 31 98 1 104 32 99 1 105 32 100 1 106 33 101 1 107 33 102 1 108 34 103 1 109 34 104 1 110 35 105 1 111 35 106 1 112 39 107 1 113 39 108 1 114 40 109 1 115 40 110 1 116 45 111 1 117 48 112 1 118 50 113 1 119 50 114 1 120 50 115 1 121 52 116 1 122 52 117 1 123 52 118 1 124 53 119 1 125 53 120 1 126 54 121 1 127 54 122 1 128 55 123 1 129 55 124 1 130 57 125 1 131 60 126 1 132 61 127 1 133 63 128 1 134 63 129 1 135 63 130 1 136 65 131 1 137 65 132 1 138 65 133 1 139 66 134 1 140 66 135 1 141 66 136 1 142 67 137 1 143 67 138 1 144 67 139 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 69 74 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:24 2004 @MOLECULE 69 74 1 139 144 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -7.7845 -4.3720 1.1596 N.4 1 <1> 0.2485 2 C2 -7.5556 -3.9559 2.5771 C.3 1 <1> 0.0162 3 C3 -8.7472 -3.2691 3.2004 C.ar 1 <1> 0.0199 4 C4 -9.7744 -2.7388 2.4106 C.ar 1 <1> -0.0179 5 C5 -10.8676 -2.1072 3.0156 C.ar 1 <1> -0.0153 6 C6 -10.9336 -2.0059 4.4104 C.ar 1 <1> 0.1021 7 C7 -9.9065 -2.5362 5.2001 C.ar 1 <1> 0.1023 8 C8 -8.8133 -3.1678 4.5951 C.ar 1 <1> -0.0103 9 O9 -9.9711 -2.4371 6.5650 O.3 1 <1> -0.3577 10 C10 -8.8780 -2.9545 7.3282 C.3 1 <1> 0.0324 11 O11 -12.0034 -1.3879 5.0024 O.3 1 <1> -0.3577 12 C12 -13.0488 -0.8999 4.1575 C.3 1 <1> 0.0324 13 C13 -9.7311 -2.8327 0.9041 C.3 1 <1> 0.0178 14 C14 -8.3469 -3.2379 0.3643 C.3 1 <1> -0.0247 15 C15 -7.1616 -5.1709 3.4158 C.3 1 <1> 0.0254 16 C16 -5.7750 -4.9664 3.9776 C.ar 1 <1> -0.0257 17 C17 -5.6111 -4.4123 5.2528 C.ar 1 <1> -0.0157 18 C18 -4.3255 -4.2228 5.7737 C.ar 1 <1> 0.1021 19 C19 -3.2038 -4.5872 5.0194 C.ar 1 <1> 0.1018 20 C20 -3.3677 -5.1413 3.7442 C.ar 1 <1> -0.0188 21 C21 -4.6533 -5.3308 3.2233 C.ar 1 <1> -0.0424 22 O22 -1.9458 -4.4017 5.5292 O.3 1 <1> -0.3577 23 C23 -0.8306 -4.7891 4.7222 C.3 1 <1> 0.0324 24 O24 -4.1651 -3.6806 7.0216 O.3 1 <1> -0.3577 25 C25 -5.3400 -3.3239 7.7547 C.3 1 <1> 0.0324 26 C26 -6.5010 -4.8367 0.5498 C.3 1 <1> -0.0152 27 C27 -5.4750 -3.7055 0.5986 C.3 1 <1> 0.0865 28 C28 -4.2024 -4.1505 -0.0815 C.2 1 <1> 0.2596 29 O29 -4.1384 -5.2565 -0.5924 O.2 1 <1> -0.2963 30 O30 -3.1354 -3.3245 -0.1242 O.3 1 <1> -0.3029 31 C31 -1.9671 -3.7722 -0.8166 C.3 1 <1> 0.0566 32 C32 -0.8703 -2.7145 -0.7019 C.3 1 <1> -0.0302 33 C33 0.3610 -3.1706 -1.4833 C.3 1 <1> -0.0492 34 C34 1.4749 -2.1364 -1.3277 C.3 1 <1> -0.0302 35 C35 2.6889 -2.5678 -2.1492 C.3 1 <1> 0.0566 36 O36 3.7477 -1.6241 -1.9668 O.3 1 <1> -0.3029 37 C37 4.8950 -1.8187 -2.6512 C.2 1 <1> 0.2596 38 O38 4.9919 -2.7566 -3.4253 O.2 1 <1> -0.2963 39 C39 6.0583 -0.8754 -2.4586 C.3 1 <1> 0.0865 40 C40 7.2058 -1.2871 -3.3797 C.3 1 <1> -0.0152 41 N41 8.3826 -0.3973 -3.1380 N.4 1 <1> 0.2485 42 C42 8.0089 1.0265 -3.3987 C.3 1 <1> 0.0162 43 C43 9.0688 2.0129 -2.9701 C.ar 1 <1> 0.0199 44 C44 10.0830 1.6462 -2.0774 C.ar 1 <1> -0.0179 45 C45 11.0529 2.5816 -1.6973 C.ar 1 <1> -0.0153 46 C46 11.0084 3.8836 -2.2098 C.ar 1 <1> 0.1021 47 C47 9.9942 4.2503 -3.1024 C.ar 1 <1> 0.1023 48 C48 9.0243 3.3150 -3.4826 C.ar 1 <1> -0.0103 49 O49 9.9507 5.5245 -3.6039 O.3 1 <1> -0.3577 50 C50 8.8714 5.8655 -4.4780 C.3 1 <1> 0.0324 51 O51 11.9575 4.7990 -1.8378 O.3 1 <1> -0.3577 52 C52 12.9978 4.3671 -0.9569 C.3 1 <1> 0.0324 53 C53 10.1571 0.2496 -1.5081 C.3 1 <1> 0.0178 54 C54 8.8688 -0.5633 -1.7340 C.3 1 <1> -0.0247 55 C55 7.6956 1.2158 -4.8823 C.3 1 <1> 0.0254 56 C56 6.2560 1.6424 -5.0423 C.ar 1 <1> -0.0257 57 C57 5.9326 3.0027 -5.1121 C.ar 1 <1> -0.0157 58 C58 4.5978 3.3982 -5.2605 C.ar 1 <1> 0.1021 59 C59 3.5865 2.4333 -5.3390 C.ar 1 <1> 0.1018 60 C60 3.9098 1.0730 -5.2691 C.ar 1 <1> -0.0188 61 C61 5.2446 0.6775 -5.1208 C.ar 1 <1> -0.0424 62 O62 2.2803 2.8203 -5.4842 O.3 1 <1> -0.3577 63 C63 1.2779 1.8011 -5.5176 C.3 1 <1> 0.0324 64 O64 4.2814 4.7294 -5.3289 O.3 1 <1> -0.3577 65 C65 5.3512 5.6771 -5.2802 C.3 1 <1> 0.0324 66 C66 9.4411 -0.8322 -4.1000 C.3 1 <1> -0.0406 67 C67 -8.7168 -5.5398 1.1140 C.3 1 <1> -0.0406 68 H68 -6.6846 -3.3064 2.6343 H 1 <1> 0.0920 69 H69 7.0685 1.2573 -2.9025 H 1 <1> 0.0920 70 H70 -11.6629 -1.6966 2.4041 H 1 <1> 0.0719 71 H71 -8.0180 -3.5784 5.2066 H 1 <1> 0.0721 72 H72 -9.0825 -2.7988 8.3977 H 1 <1> 0.0492 73 H73 -8.7648 -4.0320 7.1384 H 1 <1> 0.0492 74 H74 -7.9506 -2.4270 7.0604 H 1 <1> 0.0492 75 H75 -13.8262 -0.4350 4.7817 H 1 <1> 0.0492 76 H76 -12.6489 -0.1463 3.4631 H 1 <1> 0.0492 77 H77 -13.4936 -1.7321 3.5923 H 1 <1> 0.0492 78 H78 -10.4591 -3.5877 0.5726 H 1 <1> 0.0376 79 H79 -9.9878 -1.8517 0.4779 H 1 <1> 0.0376 80 H80 -8.4396 -3.5566 -0.6844 H 1 <1> 0.0819 81 H81 -7.6587 -2.3829 0.4370 H 1 <1> 0.0819 82 H82 -7.8688 -5.2940 4.2492 H 1 <1> 0.0383 83 H83 -7.1615 -6.0737 2.7875 H 1 <1> 0.0383 84 H84 -6.4796 -4.1300 5.8368 H 1 <1> 0.0719 85 H85 -2.4992 -5.4236 3.1602 H 1 <1> 0.0716 86 H86 -4.7802 -5.7597 2.2359 H 1 <1> 0.0696 87 H87 0.0991 -4.5768 5.2705 H 1 <1> 0.0492 88 H88 -0.8806 -5.8664 4.5055 H 1 <1> 0.0492 89 H89 -0.8308 -4.2172 3.7826 H 1 <1> 0.0492 90 H90 -5.0420 -2.9063 8.7277 H 1 <1> 0.0492 91 H91 -5.9126 -2.5660 7.2000 H 1 <1> 0.0492 92 H92 -5.9622 -4.2152 7.9229 H 1 <1> 0.0492 93 H93 -6.1100 -5.6965 1.1135 H 1 <1> 0.0826 94 H94 -6.6680 -5.1208 -0.4996 H 1 <1> 0.0826 95 H95 -5.8685 -2.8221 0.0745 H 1 <1> 0.0485 96 H96 -5.2494 -3.4514 1.6448 H 1 <1> 0.0485 97 H97 -1.6053 -4.7101 -0.3700 H 1 <1> 0.0546 98 H98 -2.2008 -3.9288 -1.8800 H 1 <1> 0.0546 99 H99 -1.2255 -1.7618 -1.1216 H 1 <1> 0.0286 100 H100 -0.5919 -2.5788 0.3536 H 1 <1> 0.0286 101 H101 0.7144 -4.1360 -1.0922 H 1 <1> 0.0267 102 H102 0.1112 -3.2669 -2.5502 H 1 <1> 0.0267 103 H103 1.1286 -1.1577 -1.6912 H 1 <1> 0.0286 104 H104 1.7690 -2.0612 -0.2705 H 1 <1> 0.0286 105 H105 3.0328 -3.5577 -1.8149 H 1 <1> 0.0546 106 H106 2.4237 -2.6035 -3.2161 H 1 <1> 0.0546 107 H107 5.7517 0.1509 -2.7088 H 1 <1> 0.0485 108 H108 6.4055 -0.9194 -1.4158 H 1 <1> 0.0485 109 H109 7.4970 -2.3271 -3.1709 H 1 <1> 0.0826 110 H110 6.8947 -1.1884 -4.4301 H 1 <1> 0.0826 111 H111 11.8383 2.2977 -1.0062 H 1 <1> 0.0719 112 H112 8.2389 3.5990 -4.1737 H 1 <1> 0.0721 113 H113 8.9811 6.9146 -4.7901 H 1 <1> 0.0492 114 H114 8.8936 5.2223 -5.3700 H 1 <1> 0.0492 115 H115 7.9119 5.7463 -3.9535 H 1 <1> 0.0492 116 H116 13.6720 5.2130 -0.7571 H 1 <1> 0.0492 117 H117 12.5652 4.0217 -0.0064 H 1 <1> 0.0492 118 H118 13.5722 3.5541 -1.4249 H 1 <1> 0.0492 119 H119 10.9868 -0.2885 -1.9897 H 1 <1> 0.0376 120 H120 10.3315 0.3150 -0.4240 H 1 <1> 0.0376 121 H121 9.0705 -1.6299 -1.5562 H 1 <1> 0.0819 122 H122 8.0855 -0.2102 -1.0472 H 1 <1> 0.0819 123 H123 8.3469 1.9952 -5.3046 H 1 <1> 0.0383 124 H124 7.8479 0.2681 -5.4196 H 1 <1> 0.0383 125 H125 6.7157 3.7498 -5.0512 H 1 <1> 0.0719 126 H126 3.1267 0.3259 -5.3298 H 1 <1> 0.0716 127 H127 5.4950 -0.3758 -5.0668 H 1 <1> 0.0696 128 H128 0.2915 2.2728 -5.6379 H 1 <1> 0.0492 129 H129 1.4579 1.1257 -6.3669 H 1 <1> 0.0492 130 H130 1.2903 1.2318 -4.5765 H 1 <1> 0.0492 131 H131 4.9334 6.6925 -5.3456 H 1 <1> 0.0492 132 H132 5.8992 5.5758 -4.3319 H 1 <1> 0.0492 133 H133 6.0342 5.5156 -6.1271 H 1 <1> 0.0492 134 H134 9.0670 -0.7035 -5.1264 H 1 <1> 0.0778 135 H135 10.3435 -0.2173 -3.9680 H 1 <1> 0.0778 136 H136 9.6829 -1.8929 -3.9374 H 1 <1> 0.0778 137 H137 -9.6810 -5.2457 1.5543 H 1 <1> 0.0778 138 H138 -8.8790 -5.8498 0.0712 H 1 <1> 0.0778 139 H139 -8.2989 -6.3763 1.6933 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 68 1 3 2 3 1 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 3 ar 10 7 9 1 11 9 10 1 12 6 11 1 13 11 12 1 14 4 13 1 15 13 14 1 16 14 1 1 17 2 15 1 18 15 16 1 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 16 ar 25 19 22 1 26 22 23 1 27 18 24 1 28 24 25 1 29 1 26 1 30 26 27 1 31 27 28 1 32 28 29 2 33 28 30 1 34 30 31 1 35 31 32 1 36 32 33 1 37 33 34 1 38 34 35 1 39 35 36 1 40 36 37 1 41 37 38 2 42 37 39 1 43 39 40 1 44 40 41 1 45 41 42 1 46 42 69 1 47 42 43 1 48 43 44 ar 49 44 45 ar 50 45 46 ar 51 46 47 ar 52 47 48 ar 53 48 43 ar 54 47 49 1 55 49 50 1 56 46 51 1 57 51 52 1 58 44 53 1 59 53 54 1 60 54 41 1 61 42 55 1 62 55 56 1 63 56 57 ar 64 57 58 ar 65 58 59 ar 66 59 60 ar 67 60 61 ar 68 61 56 ar 69 59 62 1 70 62 63 1 71 58 64 1 72 64 65 1 73 41 66 1 74 1 67 1 75 5 70 1 76 8 71 1 77 10 72 1 78 10 73 1 79 10 74 1 80 12 75 1 81 12 76 1 82 12 77 1 83 13 78 1 84 13 79 1 85 14 80 1 86 14 81 1 87 15 82 1 88 15 83 1 89 17 84 1 90 20 85 1 91 21 86 1 92 23 87 1 93 23 88 1 94 23 89 1 95 25 90 1 96 25 91 1 97 25 92 1 98 26 93 1 99 26 94 1 100 27 95 1 101 27 96 1 102 31 97 1 103 31 98 1 104 32 99 1 105 32 100 1 106 33 101 1 107 33 102 1 108 34 103 1 109 34 104 1 110 35 105 1 111 35 106 1 112 39 107 1 113 39 108 1 114 40 109 1 115 40 110 1 116 45 111 1 117 48 112 1 118 50 113 1 119 50 114 1 120 50 115 1 121 52 116 1 122 52 117 1 123 52 118 1 124 53 119 1 125 53 120 1 126 54 121 1 127 54 122 1 128 55 123 1 129 55 124 1 130 57 125 1 131 60 126 1 132 61 127 1 133 63 128 1 134 63 129 1 135 63 130 1 136 65 131 1 137 65 132 1 138 65 133 1 139 66 134 1 140 66 135 1 141 66 136 1 142 67 137 1 143 67 138 1 144 67 139 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 28 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:24 2004 @MOLECULE 26 28 1 52 54 1 0 0 SMALL GASTEIGER @ATOM 1 N1 3.4621 0.6832 0.7704 N.4 1 <1> 0.2379 2 C2 4.7646 1.3605 0.6955 C.3 1 <1> 0.0327 3 C3 5.7814 0.6051 1.5500 C.3 1 <1> 0.0915 4 O4 5.9357 -0.7236 1.0443 O.3 1 <1> -0.3891 5 C5 4.6255 2.7908 1.2146 C.3 1 <1> 0.0915 6 O6 4.1430 3.6340 0.1652 O.3 1 <1> -0.3891 7 C7 5.2401 1.3895 -0.7542 C.3 1 <1> -0.0145 8 C8 2.5458 1.2725 -0.2165 C.3 1 <1> -0.0049 9 C9 1.1950 0.6060 -0.1101 C.ar 1 <1> 0.0160 10 C10 0.2217 1.1301 0.7490 C.ar 1 <1> -0.0027 11 C11 -1.0307 0.5122 0.8476 C.ar 1 <1> 0.0138 12 C12 -1.3098 -0.6297 0.0873 C.ar 1 <1> 0.0804 13 C13 -0.3364 -1.1538 -0.7718 C.ar 1 <1> 0.0138 14 C14 0.9160 -0.5359 -0.8705 C.ar 1 <1> -0.0027 15 C15 1.8894 -1.0599 -1.7295 C.ar 1 <1> -0.0503 16 C16 1.6103 -2.2018 -2.4899 C.ar 1 <1> -0.0581 17 C17 0.3579 -2.8197 -2.3912 C.ar 1 <1> -0.0581 18 C18 -0.6154 -2.2957 -1.5322 C.ar 1 <1> -0.0486 19 O19 -2.5353 -1.2344 0.1838 O.3 1 <1> -0.3581 20 C20 -3.5620 -0.8189 -0.7207 C.3 1 <1> 0.0655 21 C21 -4.8485 -1.5859 -0.4180 C.3 1 <1> 0.0650 22 O22 -5.8638 -1.1995 -1.3479 O.3 1 <1> -0.3930 23 C23 -2.0041 1.0362 1.7067 C.ar 1 <1> -0.0486 24 C24 -1.7251 2.1781 2.4671 C.ar 1 <1> -0.0581 25 C25 -0.4727 2.7960 2.3684 C.ar 1 <1> -0.0581 26 C26 0.5007 2.2720 1.5094 C.ar 1 <1> -0.0503 27 H27 3.5746 -0.2975 0.5663 H 1 <1> 0.2024 28 H28 3.0687 0.7997 1.6911 H 1 <1> 0.2024 29 H29 6.7546 1.1162 1.5107 H 1 <1> 0.0617 30 H30 5.4278 0.5513 2.5902 H 1 <1> 0.0617 31 H31 6.5688 -1.1869 1.5801 H 1 <1> 0.2097 32 H32 3.9098 2.8167 2.0495 H 1 <1> 0.0617 33 H33 5.6051 3.1633 1.5486 H 1 <1> 0.0617 34 H34 4.0591 4.5210 0.4950 H 1 <1> 0.2097 35 H35 6.2146 1.8976 -0.8014 H 1 <1> 0.0289 36 H36 5.3528 0.3628 -1.1326 H 1 <1> 0.0289 37 H37 4.5184 1.9408 -1.3747 H 1 <1> 0.0289 38 H38 2.4283 2.3485 -0.0205 H 1 <1> 0.0869 39 H39 2.9405 1.1171 -1.2314 H 1 <1> 0.0869 40 H40 2.8591 -0.5815 -1.8059 H 1 <1> 0.0640 41 H41 2.3639 -2.6075 -3.1551 H 1 <1> 0.0634 42 H42 0.1419 -3.7039 -2.9799 H 1 <1> 0.0634 43 H43 -1.5851 -2.7741 -1.4558 H 1 <1> 0.0641 44 H44 -3.7525 0.2577 -0.5996 H 1 <1> 0.0549 45 H45 -3.2559 -1.0316 -1.7556 H 1 <1> 0.0549 46 H46 -4.6698 -2.6669 -0.5148 H 1 <1> 0.0577 47 H47 -5.1912 -1.3522 0.6007 H 1 <1> 0.0577 48 H48 -6.6600 -1.6799 -1.1538 H 1 <1> 0.2095 49 H49 -2.9738 0.5577 1.7831 H 1 <1> 0.0641 50 H50 -2.4788 2.5838 3.1323 H 1 <1> 0.0634 51 H51 -0.2567 3.6802 2.9571 H 1 <1> 0.0634 52 H52 1.4704 2.7504 1.4331 H 1 <1> 0.0640 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 2 5 1 5 5 6 1 6 2 7 1 7 1 8 1 8 8 9 1 9 9 10 ar 10 10 11 ar 11 11 12 ar 12 12 13 ar 13 13 14 ar 14 14 9 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 13 ar 20 12 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 11 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 26 10 ar 29 1 27 1 30 1 28 1 31 3 29 1 32 3 30 1 33 4 31 1 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 7 36 1 39 7 37 1 40 8 38 1 41 8 39 1 42 15 40 1 43 16 41 1 44 17 42 1 45 18 43 1 46 20 44 1 47 20 45 1 48 21 46 1 49 21 47 1 50 22 48 1 51 23 49 1 52 24 50 1 53 25 51 1 54 26 52 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 41 42 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:24 2004 @MOLECULE 41 42 1 55 56 1 0 0 SMALL GASTEIGER @ATOM 1 P1 -4.5978 -3.0209 -0.3375 P.3 1 <1> 0.0637 2 O2 -5.6298 -3.8052 0.3559 O.co2 1 <1> -0.6335 3 O3 -4.5547 -1.5693 0.2592 O.3 1 <1> -0.3202 4 C4 -4.2069 -1.5704 1.6462 C.3 1 <1> 0.2087 5 O5 -2.9819 -0.8542 1.8234 O.3 1 <1> -0.3379 6 C6 -3.0932 0.4918 1.3534 C.3 1 <1> 0.1136 7 C7 -4.1538 1.2845 2.1397 C.3 1 <1> 0.1148 8 C8 -5.5085 0.5525 2.1199 C.3 1 <1> 0.1304 9 C9 -5.3566 -0.9427 2.4559 C.3 1 <1> 0.0570 10 N10 -6.6138 -1.6508 2.1749 N.4 1 <1> 0.2263 11 O11 -6.3844 1.1608 3.0726 O.3 1 <1> -0.3834 12 O12 -4.3092 2.5769 1.5476 O.3 1 <1> -0.3864 13 C13 -1.7389 1.1922 1.4542 C.3 1 <1> 0.0797 14 O14 -0.7779 0.4875 0.6638 O.3 1 <1> -0.3437 15 C15 0.5187 1.0862 0.7373 C.3 1 <1> 0.2055 16 O16 0.8766 1.5900 -0.5523 O.3 1 <1> -0.3381 17 C17 2.1386 2.2616 -0.5169 C.3 1 <1> 0.1138 18 C18 3.2799 1.3098 -0.1128 C.3 1 <1> 0.1225 19 C19 2.9609 0.6103 1.2216 C.3 1 <1> 0.1310 20 C20 1.5303 0.0405 1.2419 C.3 1 <1> 0.0568 21 N21 1.1776 -0.3827 2.6047 N.4 1 <1> 0.2263 22 O22 3.8929 -0.4545 1.4276 O.3 1 <1> -0.3833 23 O23 4.4897 2.0594 0.0270 O.3 1 <1> -0.3460 24 P24 5.7628 1.1680 -0.1954 P.3 1 <1> 0.0607 25 O25 5.5252 0.2447 -1.3143 O.co2 1 <1> -0.6336 26 O26 6.0598 0.3451 1.1082 O.co2 1 <1> -0.6336 27 O27 6.9928 2.0858 -0.5265 O.co2 1 <1> -0.6336 28 C28 2.4366 2.8822 -1.8810 C.3 1 <1> 0.0730 29 O29 2.7053 4.2776 -1.7214 O.3 1 <1> -0.3924 30 O30 -3.1996 -3.7082 -0.1434 O.co2 1 <1> -0.6335 31 O31 -4.9368 -2.9475 -1.8686 O.co2 1 <1> -0.6335 32 H32 -4.0670 -2.6012 1.9650 H 1 <1> 0.0973 33 H33 -3.3382 0.4953 0.2933 H 1 <1> 0.0647 34 H34 -3.8239 1.3983 3.1702 H 1 <1> 0.0648 35 H35 -5.9540 0.6529 1.1324 H 1 <1> 0.0679 36 H36 -5.1726 -1.0675 3.5210 H 1 <1> 0.0927 37 H37 0.4765 1.9123 1.4441 H 1 <1> 0.0970 38 H38 2.0930 3.1004 0.1745 H 1 <1> 0.0647 39 H39 3.4101 0.5580 -0.8884 H 1 <1> 0.0654 40 H40 3.0721 1.3247 2.0346 H 1 <1> 0.0679 41 H41 1.4780 -0.8547 0.6258 H 1 <1> 0.0927 42 H42 -7.3553 -1.2286 2.7116 H 1 <1> 0.2000 43 H43 -6.8367 -1.5795 1.1945 H 1 <1> 0.2000 44 H44 -6.5287 -2.6200 2.4384 H 1 <1> 0.2000 45 H45 -6.4766 2.0829 2.8634 H 1 <1> 0.2102 46 H46 -3.4722 3.0260 1.5612 H 1 <1> 0.2100 47 H47 -1.8228 2.2224 1.0778 H 1 <1> 0.0587 48 H48 -1.4008 1.2017 2.5009 H 1 <1> 0.0587 49 H49 1.8482 -1.0661 2.9200 H 1 <1> 0.2000 50 H50 1.1992 0.4098 3.2272 H 1 <1> 0.2000 51 H51 0.2592 -0.7980 2.6088 H 1 <1> 0.2000 52 H52 4.7745 -0.1007 1.4147 H 1 <1> 0.2102 53 H53 3.3185 2.3985 -2.3262 H 1 <1> 0.0584 54 H54 1.5674 2.7606 -2.5440 H 1 <1> 0.0584 55 H55 2.8896 4.6565 -2.5729 H 1 <1> 0.2095 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 32 1 5 4 5 1 6 5 6 1 7 6 33 1 8 6 7 1 9 7 34 1 10 7 8 1 11 8 35 1 12 8 9 1 13 9 36 1 14 9 4 1 15 9 10 1 16 8 11 1 17 7 12 1 18 6 13 1 19 13 14 1 20 14 15 1 21 15 37 1 22 15 16 1 23 16 17 1 24 17 38 1 25 17 18 1 26 18 39 1 27 18 19 1 28 19 40 1 29 19 20 1 30 20 41 1 31 20 15 1 32 20 21 1 33 19 22 1 34 18 23 1 35 23 24 1 36 24 25 1 37 24 26 1 38 24 27 1 39 17 28 1 40 28 29 1 41 1 30 1 42 1 31 1 43 10 42 1 44 10 43 1 45 10 44 1 46 11 45 1 47 12 46 1 48 13 47 1 49 13 48 1 50 21 49 1 51 21 50 1 52 21 51 1 53 22 52 1 54 28 53 1 55 28 54 1 56 29 55 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 23 25 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:24 2004 @MOLECULE 23 25 1 39 41 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.4349 0.2607 -1.6642 N.am 1 <1> -0.2488 2 C2 1.4055 0.2236 -0.7122 C.2 1 <1> 0.0635 3 C3 1.2071 -0.3720 0.4716 C.2 1 <1> -0.0040 4 C4 -0.0995 -1.0068 0.7545 C.2 1 <1> 0.0925 5 C5 -1.0526 -0.9677 -0.1866 C.2 1 <1> 0.1138 6 C6 -0.7594 -0.2914 -1.4700 C.2 1 <1> 0.2522 7 O7 -1.6153 -0.2402 -2.3519 O.2 1 <1> -0.3260 8 C8 -2.3742 -1.5894 0.0529 C.2 1 <1> 0.0812 9 N9 -2.5405 -2.8837 -0.1460 N.2 1 <1> -0.3143 10 C10 -3.5093 -0.7599 0.5154 C.ar 1 <1> 0.0090 11 C11 -3.6875 -0.5171 1.8826 C.ar 1 <1> -0.0490 12 C12 -4.7612 0.2676 2.3201 C.ar 1 <1> -0.0594 13 C13 -5.6567 0.8094 1.3904 C.ar 1 <1> -0.0601 14 C14 -5.4785 0.5667 0.0232 C.ar 1 <1> -0.0594 15 C15 -4.4048 -0.2180 -0.4143 C.ar 1 <1> -0.0490 16 O16 -0.3304 -1.6230 1.9562 O.3 1 <1> -0.3668 17 C17 2.7137 0.8572 -0.9908 C.ar 1 <1> -0.0043 18 C18 3.6490 0.2041 -1.8023 C.ar 1 <1> -0.0550 19 C19 4.8865 0.8034 -2.0658 C.ar 1 <1> -0.0626 20 C20 5.1887 2.0557 -1.5178 C.ar 1 <1> -0.0631 21 C21 4.2533 2.7088 -0.7062 C.ar 1 <1> -0.0626 22 C22 3.0158 2.1095 -0.4427 C.ar 1 <1> -0.0550 23 C23 0.7136 0.9294 -2.9433 C.3 1 <1> 0.0285 24 H24 1.9996 -0.3888 1.2183 H 1 <1> 0.0664 25 H25 -1.7674 -3.4486 -0.4610 H 1 <1> 0.1612 26 H26 -2.9941 -0.9367 2.6025 H 1 <1> 0.0635 27 H27 -4.8991 0.4557 3.3787 H 1 <1> 0.0626 28 H28 -6.4881 1.4169 1.7292 H 1 <1> 0.0626 29 H29 -6.1719 0.9864 -0.6967 H 1 <1> 0.0626 30 H30 -4.2668 -0.4060 -1.4729 H 1 <1> 0.0635 31 H31 0.4494 -1.5535 2.4943 H 1 <1> 0.1980 32 H32 3.4150 -0.7656 -2.2266 H 1 <1> 0.0616 33 H33 5.6107 0.2977 -2.6942 H 1 <1> 0.0610 34 H34 6.1469 2.5197 -1.7218 H 1 <1> 0.0610 35 H35 4.4872 3.6785 -0.2819 H 1 <1> 0.0610 36 H36 2.2916 2.6151 0.1857 H 1 <1> 0.0616 37 H37 1.7405 1.3232 -2.9253 H 1 <1> 0.0507 38 H38 0.6202 0.2105 -3.7706 H 1 <1> 0.0507 39 H39 0.0125 1.7641 -3.0908 H 1 <1> 0.0507 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 6 1 6 6 1 1 7 6 7 2 8 5 8 1 9 8 9 2 10 8 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 10 ar 17 4 16 1 18 2 17 1 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 17 ar 25 1 23 1 26 3 24 1 27 9 25 1 28 11 26 1 29 12 27 1 30 13 28 1 31 14 29 1 32 15 30 1 33 16 31 1 34 18 32 1 35 19 33 1 36 20 34 1 37 21 35 1 38 22 36 1 39 23 37 1 40 23 38 1 41 23 39 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 30 30 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:24 2004 @MOLECULE 30 30 1 52 52 1 0 0 SMALL GASTEIGER @ATOM 1 I1 2.9068 1.6802 0.2686 I 1 <1> -0.1190 2 C2 1.2319 1.2497 -0.9228 C.ar 1 <1> 0.0636 3 C3 0.9600 2.0267 -2.0553 C.ar 1 <1> 0.1204 4 C4 -0.1565 1.7397 -2.8495 C.ar 1 <1> 0.0636 5 C5 -1.0013 0.6757 -2.5114 C.ar 1 <1> 0.0947 6 C6 -0.7295 -0.1013 -1.3789 C.ar 1 <1> 0.0481 7 C7 0.3871 0.1857 -0.5847 C.ar 1 <1> 0.0947 8 C8 0.6745 -0.6356 0.6125 C.2 1 <1> 0.2403 9 O9 0.8589 -0.0930 1.7008 O.2 1 <1> -0.3294 10 N10 0.7333 -1.9605 0.5115 N.am 1 <1> -0.2906 11 C11 0.7749 -2.7890 1.7250 C.3 1 <1> 0.0498 12 C12 0.8795 -4.2621 1.3327 C.3 1 <1> 0.0638 13 O13 0.8883 -5.0701 2.5125 O.3 1 <1> -0.3931 14 I14 -1.9966 -1.6972 -0.8717 I 1 <1> -0.1209 15 C15 -2.1817 0.3723 -3.3510 C.2 1 <1> 0.2403 16 O16 -2.0514 0.2261 -4.5653 O.2 1 <1> -0.3294 17 N17 -3.3833 0.2578 -2.7926 N.am 1 <1> -0.2906 18 C18 -4.5082 -0.2781 -3.5724 C.3 1 <1> 0.0498 19 C19 -5.7733 -0.2667 -2.7156 C.3 1 <1> 0.0638 20 O20 -6.8607 -0.8171 -3.4636 O.3 1 <1> -0.3931 21 I21 -0.5643 2.9052 -4.5482 I 1 <1> -0.1190 22 N22 1.8138 3.1021 -2.3970 N.am 1 <1> -0.2246 23 C23 3.2444 2.8588 -2.6318 C.3 1 <1> 0.0744 24 C24 3.5294 2.9045 -4.1323 C.3 1 <1> 0.1011 25 O25 2.3062 2.7420 -4.8549 O.3 1 <1> -0.3872 26 C26 4.4931 1.7780 -4.5023 C.3 1 <1> 0.0723 27 O27 4.8004 1.8524 -5.8969 O.3 1 <1> -0.3924 28 C28 1.3220 4.3330 -2.5059 C.2 1 <1> 0.2147 29 O29 0.1278 4.5389 -2.2954 O.2 1 <1> -0.3301 30 C30 2.2297 5.4776 -2.8880 C.3 1 <1> 0.0196 31 H31 0.7492 -2.3930 -0.3900 H 1 <1> 0.1794 32 H32 1.6521 -2.5189 2.3312 H 1 <1> 0.0537 33 H33 -0.1450 -2.6407 2.3096 H 1 <1> 0.0537 34 H34 0.0156 -4.5455 0.7136 H 1 <1> 0.0577 35 H35 1.8125 -4.4346 0.7761 H 1 <1> 0.0577 36 H36 0.9535 -5.9839 2.2611 H 1 <1> 0.2095 37 H37 -3.5215 0.5363 -1.8422 H 1 <1> 0.1794 38 H38 -4.6756 0.3458 -4.4627 H 1 <1> 0.0537 39 H39 -4.2926 -1.3134 -3.8751 H 1 <1> 0.0537 40 H40 -5.6179 -0.8757 -1.8129 H 1 <1> 0.0577 41 H41 -6.0228 0.7665 -2.4326 H 1 <1> 0.0577 42 H42 -7.6432 -0.8068 -2.9250 H 1 <1> 0.2095 43 H43 3.8418 3.6356 -2.1322 H 1 <1> 0.0583 44 H44 3.5221 1.8666 -2.2468 H 1 <1> 0.0583 45 H45 3.9934 3.8665 -4.3951 H 1 <1> 0.0639 46 H46 2.4909 2.7714 -5.7863 H 1 <1> 0.2100 47 H47 5.4248 1.8800 -3.9265 H 1 <1> 0.0583 48 H48 4.0269 0.8042 -4.2920 H 1 <1> 0.0583 49 H49 5.3995 1.1496 -6.1195 H 1 <1> 0.2095 50 H50 1.6399 6.4054 -2.9250 H 1 <1> 0.0349 51 H51 3.0274 5.5899 -2.1390 H 1 <1> 0.0349 52 H52 2.6693 5.2929 -3.8792 H 1 <1> 0.0349 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 1 9 8 9 2 10 8 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 6 14 1 15 5 15 1 16 15 16 2 17 15 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 4 21 1 22 3 22 1 23 22 23 1 24 23 24 1 25 24 25 1 26 24 26 1 27 26 27 1 28 22 28 1 29 28 29 2 30 28 30 1 31 10 31 1 32 11 32 1 33 11 33 1 34 12 34 1 35 12 35 1 36 13 36 1 37 17 37 1 38 18 38 1 39 18 39 1 40 19 40 1 41 19 41 1 42 20 42 1 43 23 43 1 44 23 44 1 45 24 45 1 46 25 46 1 47 26 47 1 48 26 48 1 49 27 49 1 50 30 50 1 51 30 51 1 52 30 52 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 18 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:24 2004 @MOLECULE 18 19 1 26 27 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -2.0018 2.8168 1.4643 F 1 <1> -0.2216 2 C2 -1.9898 1.4690 1.5396 C.2 1 <1> 0.1654 3 C3 -0.9075 0.7679 1.1754 C.2 1 <1> 0.0618 4 N4 -0.8909 -0.5900 1.2496 N.am 1 <1> -0.2042 5 C5 -1.9486 -1.2678 1.6863 C.2 1 <1> 0.3199 6 N6 -3.1104 -0.5942 2.0820 N.2 1 <1> -0.2082 7 C7 -3.1717 0.7233 2.0269 C.2 1 <1> 0.1448 8 N8 -4.2981 1.3820 2.4102 N.pl3 1 <1> -0.3305 9 O9 -1.9051 -2.5157 1.7439 O.2 1 <1> -0.2967 10 C10 0.3169 -1.3211 0.8401 C.3 1 <1> 0.1655 11 O11 1.4740 -0.5046 1.0382 O.3 1 <1> -0.3353 12 C12 2.6094 -1.1966 0.5121 C.3 1 <1> 0.1302 13 S13 1.9925 -2.0012 -0.9994 S.3 1 <1> -0.1224 14 C14 0.2346 -1.6791 -0.6554 C.3 1 <1> 0.0466 15 C15 3.7645 -0.2420 0.2130 C.3 1 <1> 0.0798 16 O16 4.8577 -0.9764 -0.3441 O.3 1 <1> -0.3916 17 H17 0.3946 -2.2279 1.4363 H 1 <1> 0.0909 18 H18 3.0035 -1.9212 1.2216 H 1 <1> 0.0737 19 H19 -0.0257 1.2947 0.8136 H 1 <1> 0.0801 20 H20 -4.3347 2.4103 2.3630 H 1 <1> 0.1694 21 H21 -5.1146 0.8526 2.7477 H 1 <1> 0.1694 22 H22 -0.1550 -0.8365 -1.2455 H 1 <1> 0.0426 23 H23 -0.3890 -2.5706 -0.8175 H 1 <1> 0.0426 24 H24 3.4410 0.5195 -0.5119 H 1 <1> 0.0592 25 H25 4.0981 0.2427 1.1424 H 1 <1> 0.0592 26 H26 5.5716 -0.3770 -0.5274 H 1 <1> 0.2095 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 7 2 1 8 7 8 1 9 5 9 2 10 4 10 1 11 10 17 1 12 10 11 1 13 11 12 1 14 12 18 1 15 12 13 1 16 13 14 1 17 14 10 1 18 12 15 1 19 15 16 1 20 3 19 1 21 8 20 1 22 8 21 1 23 14 22 1 24 14 23 1 25 15 24 1 26 15 25 1 27 16 26 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 17 18 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:24 2004 @MOLECULE 17 18 1 32 33 1 0 0 SMALL GASTEIGER @ATOM 1 C1 1.0614 2.6681 0.4606 C.3 1 <1> -0.0417 2 C2 1.8233 1.2403 -0.1785 C.ar 1 <1> -0.0451 3 C3 3.1307 1.3070 -0.6747 C.ar 1 <1> -0.0567 4 C4 3.7437 0.1581 -1.1889 C.ar 1 <1> -0.0664 5 C5 3.0494 -1.0574 -1.2068 C.ar 1 <1> -0.0596 6 C6 1.7420 -1.1241 -0.7105 C.ar 1 <1> -0.0561 7 C7 1.1290 0.0247 -0.1963 C.ar 1 <1> 0.0062 8 C8 -0.2531 -0.0458 0.3283 C.ar 1 <1> 0.1223 9 N9 -0.4731 -0.2192 1.6387 N.ar 1 <1> -0.1877 10 N10 -1.7346 -0.2833 2.1152 N.ar 1 <1> -0.1508 11 C11 -2.7757 -0.1735 1.2787 C.ar 1 <1> 0.2256 12 N12 -2.5874 0.0006 -0.0366 N.ar 1 <1> -0.2123 13 C13 -1.3467 0.0680 -0.5384 C.ar 1 <1> 0.1535 14 N14 -1.1463 0.2501 -1.9140 N.pl3 1 <1> -0.3199 15 N15 -4.0806 -0.2418 1.7868 N.pl3 1 <1> -0.2993 16 C16 3.8113 -2.4853 -1.8458 C.3 1 <1> -0.0432 17 C17 3.9937 2.8177 -0.6525 C.3 1 <1> -0.0430 18 H18 1.7631 3.5120 0.3868 H 1 <1> 0.0270 19 H19 0.1570 2.9025 -0.1200 H 1 <1> 0.0270 20 H20 0.7987 2.5121 1.5173 H 1 <1> 0.0270 21 H21 4.7560 0.2097 -1.5732 H 1 <1> 0.0563 22 H22 1.2044 -2.0653 -0.7244 H 1 <1> 0.0577 23 H23 -0.1898 0.3010 -2.2928 H 1 <1> 0.1755 24 H24 -1.9555 0.3330 -2.5458 H 1 <1> 0.1755 25 H25 -4.2338 -0.3755 2.7965 H 1 <1> 0.1832 26 H26 -4.8861 -0.1583 1.1503 H 1 <1> 0.1832 27 H27 4.8267 -2.2292 -2.1825 H 1 <1> 0.0269 28 H28 3.8770 -3.2569 -1.0647 H 1 <1> 0.0269 29 H29 3.2355 -2.8665 -2.7020 H 1 <1> 0.0269 30 H30 3.3476 3.5928 -0.2145 H 1 <1> 0.0269 31 H31 4.9027 2.7214 -0.0407 H 1 <1> 0.0269 32 H32 4.2612 3.1120 -1.6780 H 1 <1> 0.0269 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 8 ar 15 13 14 1 16 11 15 1 17 5 16 1 18 3 17 1 19 1 18 1 20 1 19 1 21 1 20 1 22 4 21 1 23 6 22 1 24 14 23 1 25 14 24 1 26 15 25 1 27 15 26 1 28 16 27 1 29 16 28 1 30 16 29 1 31 17 30 1 32 17 31 1 33 17 32 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 18 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:24 2004 @MOLECULE 18 19 1 26 27 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -1.8712 -3.0476 -0.5249 F 1 <1> -0.2216 2 C2 -1.8111 -1.7575 -0.1319 C.2 1 <1> 0.1654 3 C3 -0.6750 -1.0556 -0.2423 C.2 1 <1> 0.0618 4 N4 -0.6096 0.2443 0.1523 N.am 1 <1> -0.2042 5 C5 -1.6715 0.8625 0.6613 C.2 1 <1> 0.3199 6 N6 -2.8883 0.1846 0.8031 N.2 1 <1> -0.2082 7 C7 -2.9980 -1.0778 0.4334 C.2 1 <1> 0.1448 8 N8 -4.1779 -1.7404 0.5693 N.pl3 1 <1> -0.3305 9 O9 -1.5825 2.0579 1.0157 O.2 1 <1> -0.2967 10 C10 0.6563 0.9785 0.0140 C.3 1 <1> 0.1655 11 O11 1.7593 0.0721 0.0969 O.3 1 <1> -0.3353 12 C12 2.9614 0.7996 -0.1689 C.3 1 <1> 0.1302 13 S13 2.5053 1.9666 -1.4889 S.3 1 <1> -0.1224 14 C14 0.7134 1.6769 -1.3574 C.3 1 <1> 0.0466 15 C15 4.0983 -0.1257 -0.6004 C.3 1 <1> 0.0798 16 O16 4.3997 -1.0369 0.4596 O.3 1 <1> -0.3916 17 H17 0.7202 1.7166 0.8107 H 1 <1> 0.0909 18 H18 3.3236 1.3161 0.7175 H 1 <1> 0.0737 19 H19 0.2116 -1.5345 -0.6553 H 1 <1> 0.0801 20 H20 -4.2520 -2.7254 0.2775 H 1 <1> 0.1694 21 H21 -4.9974 -1.2572 0.9641 H 1 <1> 0.1694 22 H22 0.1416 2.6165 -1.3496 H 1 <1> 0.0426 23 H23 0.3410 1.0179 -2.1554 H 1 <1> 0.0426 24 H24 3.7952 -0.7001 -1.4882 H 1 <1> 0.0592 25 H25 4.9967 0.4674 -0.8262 H 1 <1> 0.0592 26 H26 5.1068 -1.6085 0.1844 H 1 <1> 0.2095 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 7 2 1 8 7 8 1 9 5 9 2 10 4 10 1 11 10 17 1 12 10 11 1 13 11 12 1 14 12 18 1 15 12 13 1 16 13 14 1 17 14 10 1 18 12 15 1 19 15 16 1 20 3 19 1 21 8 20 1 22 8 21 1 23 14 22 1 24 14 23 1 25 15 24 1 26 15 25 1 27 16 26 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 24 27 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:24 2004 @MOLECULE 24 27 1 41 44 1 0 0 SMALL GASTEIGER @ATOM 1 C1 -7.3086 2.5403 1.3792 C.3 1 <1> -0.0422 2 C2 -6.2405 1.2867 0.8180 C.ar 1 <1> -0.0558 3 C3 -4.9515 1.1740 1.3526 C.ar 1 <1> -0.0382 4 C4 -4.0921 0.1653 0.9010 C.ar 1 <1> 0.0537 5 C5 -4.5217 -0.7307 -0.0852 C.ar 1 <1> -0.0411 6 C6 -5.8106 -0.6181 -0.6198 C.ar 1 <1> -0.0669 7 C7 -6.6701 0.3906 -0.1682 C.ar 1 <1> -0.0664 8 N8 -2.7893 0.0514 1.4413 N.am 1 <1> -0.2577 9 C9 -1.7866 0.7464 0.9117 C.2 1 <1> 0.2382 10 O10 -1.9819 1.4517 -0.0769 O.2 1 <1> -0.3282 11 C11 -0.4358 0.6710 1.5118 C.2 1 <1> 0.0553 12 C12 0.7291 0.9479 0.9118 C.2 1 <1> 0.0419 13 N13 1.7449 0.7588 1.7961 N.pl3 1 <1> -0.2867 14 C14 1.2366 0.3527 2.9904 C.2 1 <1> 0.0040 15 C15 -0.0979 0.2743 2.8970 C.2 1 <1> -0.0400 16 C16 3.1039 1.0195 1.3001 C.3 1 <1> 0.1173 17 S17 2.9523 1.1207 -0.5107 S.3 1 <1> -0.1227 18 C18 1.1550 1.4029 -0.4636 C.3 1 <1> 0.0338 19 C19 4.0154 -0.1243 1.6757 C.ar 1 <1> 0.0135 20 C20 3.7288 -1.4283 1.2542 C.ar 1 <1> 0.0214 21 N21 4.5367 -2.4443 1.5866 N.ar 1 <1> -0.2893 22 C22 5.6379 -2.2565 2.3266 C.ar 1 <1> 0.0152 23 C23 5.9833 -0.9781 2.7810 C.ar 1 <1> -0.0362 24 C24 5.1590 0.1042 2.4502 C.ar 1 <1> -0.0446 25 H25 -6.7913 3.1344 2.1470 H 1 <1> 0.0272 26 H26 -7.5857 3.1991 0.5431 H 1 <1> 0.0272 27 H27 -8.2120 2.0938 1.8202 H 1 <1> 0.0272 28 H28 -4.6189 1.8678 2.1162 H 1 <1> 0.0603 29 H29 -3.8563 -1.5117 -0.4349 H 1 <1> 0.0600 30 H30 -6.1432 -1.3119 -1.3834 H 1 <1> 0.0576 31 H31 -7.6682 0.4778 -0.5821 H 1 <1> 0.0578 32 H32 -2.6225 -0.5517 2.2214 H 1 <1> 0.2003 33 H33 1.8212 0.1271 3.8811 H 1 <1> 0.0711 34 H34 -0.7930 -0.0214 3.6815 H 1 <1> 0.0588 35 H35 3.5067 1.9540 1.7178 H 1 <1> 0.0741 36 H36 0.9205 2.4692 -0.5973 H 1 <1> 0.0422 37 H37 0.6428 0.8069 -1.2332 H 1 <1> 0.0422 38 H38 2.8461 -1.6175 0.6541 H 1 <1> 0.0914 39 H39 6.2676 -3.1029 2.5759 H 1 <1> 0.0910 40 H40 6.8747 -0.8286 3.3794 H 1 <1> 0.0687 41 H41 5.4028 1.1047 2.7889 H 1 <1> 0.0642 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 4 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 11 12 2 13 12 13 1 14 13 14 1 15 14 15 2 16 15 11 1 17 13 16 1 18 16 17 1 19 17 18 1 20 18 12 1 21 16 19 1 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 19 ar 28 1 25 1 29 1 26 1 30 1 27 1 31 3 28 1 32 5 29 1 33 6 30 1 34 7 31 1 35 8 32 1 36 14 33 1 37 15 34 1 38 16 35 1 39 18 36 1 40 18 37 1 41 20 38 1 42 22 39 1 43 23 40 1 44 24 41 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 17 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:24 2004 @MOLECULE 17 19 1 29 31 1 0 0 SMALL GASTEIGER @ATOM 1 N1 2.8062 1.7516 0.7447 N.pl3 1 <1> -0.3076 2 C2 3.3058 0.8451 -0.2201 C.ar 1 <1> 0.0516 3 C3 2.2013 0.2195 -0.8105 C.ar 1 <1> -0.0010 4 C4 1.0115 0.7993 -0.1482 C.2 1 <1> -0.0103 5 C5 1.4476 1.6907 0.7522 C.2 1 <1> 0.0094 6 C6 -0.4008 0.4573 -0.4290 C.2 1 <1> -0.0563 7 C7 -1.3505 0.7388 0.4735 C.2 1 <1> -0.0531 8 C8 -2.7628 0.3968 0.1928 C.ar 1 <1> -0.0143 9 C9 -3.0955 -0.8402 -0.3721 C.ar 1 <1> -0.0294 10 C10 -4.4440 -1.1274 -0.6231 C.ar 1 <1> 0.0157 11 N11 -5.3976 -0.2336 -0.3277 N.ar 1 <1> -0.2897 12 C12 -5.1144 0.9592 0.2134 C.ar 1 <1> 0.0157 13 C13 -3.7861 1.3055 0.4881 C.ar 1 <1> -0.0294 14 C14 2.3927 -0.7389 -1.8129 C.ar 1 <1> -0.0602 15 C15 3.6886 -1.0717 -2.2249 C.ar 1 <1> -0.0689 16 C16 4.7932 -0.4461 -1.6345 C.ar 1 <1> -0.0673 17 C17 4.6018 0.5123 -0.6321 C.ar 1 <1> -0.0419 18 H18 3.3800 2.3605 1.3455 H 1 <1> 0.1869 19 H19 0.8037 2.2839 1.3999 H 1 <1> 0.0722 20 H20 -0.6682 -0.0231 -1.3690 H 1 <1> 0.0614 21 H21 -1.0831 1.2192 1.4135 H 1 <1> 0.0625 22 H22 -2.3238 -1.5630 -0.6111 H 1 <1> 0.0693 23 H23 -4.7180 -2.0809 -1.0600 H 1 <1> 0.0910 24 H24 -5.9138 1.6559 0.4384 H 1 <1> 0.0910 25 H25 -3.5518 2.2691 0.9258 H 1 <1> 0.0693 26 H26 1.5375 -1.2233 -2.2700 H 1 <1> 0.0581 27 H27 3.8368 -1.8138 -3.0011 H 1 <1> 0.0575 28 H28 5.7966 -0.7038 -1.9535 H 1 <1> 0.0576 29 H29 5.4570 0.9967 -0.1749 H 1 <1> 0.0599 @BOND 1 1 2 1 2 2 3 ar 3 3 4 1 4 4 5 2 5 5 1 1 6 4 6 1 7 6 7 2 8 7 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 8 ar 15 3 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 2 ar 20 1 18 1 21 5 19 1 22 6 20 1 23 7 21 1 24 9 22 1 25 10 23 1 26 12 24 1 27 13 25 1 28 14 26 1 29 15 27 1 30 16 28 1 31 17 29 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 34 34 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:24 2004 @MOLECULE 34 34 1 60 60 1 0 0 SMALL GASTEIGER @ATOM 1 I1 4.9480 -0.3247 -0.4107 I 1 <1> -0.1190 2 C2 3.5914 -0.1615 -2.0053 C.ar 1 <1> 0.0636 3 C3 3.9938 0.4293 -3.2091 C.ar 1 <1> 0.1204 4 C4 3.0894 0.5381 -4.2722 C.ar 1 <1> 0.0636 5 C5 1.7825 0.0561 -4.1315 C.ar 1 <1> 0.0947 6 C6 1.3801 -0.5347 -2.9278 C.ar 1 <1> 0.0481 7 C7 2.2845 -0.6435 -1.8647 C.ar 1 <1> 0.0947 8 C8 1.8591 -1.2680 -0.5921 C.2 1 <1> 0.2403 9 O9 2.0382 -0.6785 0.4724 O.2 1 <1> -0.3294 10 N10 1.2830 -2.4668 -0.5996 N.am 1 <1> -0.2902 11 C11 0.5236 -2.9247 0.5728 C.3 1 <1> 0.0548 12 C12 0.0153 -4.3446 0.3276 C.3 1 <1> 0.0977 13 O13 -0.7979 -4.3634 -0.8485 O.3 1 <1> -0.3876 14 C14 -0.8129 -4.8033 1.5270 C.3 1 <1> 0.0720 15 O15 -1.2549 -6.1467 1.3152 O.3 1 <1> -0.3924 16 I16 -0.5802 -1.2577 -2.7168 I 1 <1> -0.1209 17 C17 0.8264 0.1711 -5.2554 C.2 1 <1> 0.2403 18 O18 1.1388 -0.2372 -6.3728 O.2 1 <1> -0.3294 19 N19 -0.3705 0.7159 -5.0571 N.am 1 <1> -0.2902 20 C20 -1.4487 0.4960 -6.0318 C.3 1 <1> 0.0548 21 C21 -2.6930 1.2696 -5.5980 C.3 1 <1> 0.0977 22 O22 -3.0885 0.8425 -4.2918 O.3 1 <1> -0.3876 23 C23 -3.8279 1.0042 -6.5860 C.3 1 <1> 0.0720 24 O24 -4.9800 1.7597 -6.2027 O.3 1 <1> -0.3924 25 I25 3.6931 1.4242 -6.0778 I 1 <1> -0.1190 26 N26 5.3147 0.9164 -3.3512 N.am 1 <1> -0.2246 27 C27 5.5450 2.3295 -3.6848 C.3 1 <1> 0.0744 28 C28 5.9818 3.0843 -2.4301 C.3 1 <1> 0.1011 29 O29 5.6377 2.3212 -1.2707 O.3 1 <1> -0.3872 30 C30 5.2741 4.4376 -2.3776 C.3 1 <1> 0.0723 31 O31 5.7204 5.1647 -1.2301 O.3 1 <1> -0.3924 32 C32 6.3478 0.0959 -3.1830 C.2 1 <1> 0.2147 33 O33 6.1548 -1.0909 -2.9242 O.2 1 <1> -0.3301 34 C34 7.7578 0.6214 -3.3099 C.3 1 <1> 0.0196 35 H35 1.3665 -3.0566 -1.4028 H 1 <1> 0.1794 36 H36 1.1734 -2.9275 1.4603 H 1 <1> 0.0541 37 H37 -0.3382 -2.2622 0.7411 H 1 <1> 0.0541 38 H38 0.8668 -5.0298 0.2038 H 1 <1> 0.0636 39 H39 -1.1101 -5.2487 -0.9945 H 1 <1> 0.2100 40 H40 -0.1988 -4.7702 2.4390 H 1 <1> 0.0583 41 H41 -1.6926 -4.1533 1.6434 H 1 <1> 0.0583 42 H42 -1.7687 -6.4250 2.0642 H 1 <1> 0.2095 43 H43 -0.5370 1.2751 -4.2450 H 1 <1> 0.1794 44 H44 -1.1343 0.8544 -7.0231 H 1 <1> 0.0541 45 H45 -1.6945 -0.5750 -6.0809 H 1 <1> 0.0541 46 H46 -2.4778 2.3483 -5.5890 H 1 <1> 0.0636 47 H47 -3.8620 1.3273 -4.0289 H 1 <1> 0.2100 48 H48 -3.5215 1.3105 -7.5971 H 1 <1> 0.0583 49 H49 -4.0853 -0.0652 -6.5799 H 1 <1> 0.0583 50 H50 -5.6810 1.5898 -6.8210 H 1 <1> 0.2095 51 H51 6.3383 2.4094 -4.4426 H 1 <1> 0.0583 52 H52 4.6161 2.7791 -4.0654 H 1 <1> 0.0583 53 H53 7.0682 3.2548 -2.4561 H 1 <1> 0.0639 54 H54 5.9121 2.7963 -0.4951 H 1 <1> 0.2100 55 H55 5.5115 5.0180 -3.2813 H 1 <1> 0.0583 56 H56 4.1870 4.2874 -2.3032 H 1 <1> 0.0583 57 H57 5.2766 6.0042 -1.2040 H 1 <1> 0.2095 58 H58 8.4644 -0.2038 -3.1377 H 1 <1> 0.0349 59 H59 7.9181 1.0251 -4.3205 H 1 <1> 0.0349 60 H60 7.9344 1.4065 -2.5600 H 1 <1> 0.0349 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 1 9 8 9 2 10 8 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 12 14 1 15 14 15 1 16 6 16 1 17 5 17 1 18 17 18 2 19 17 19 1 20 19 20 1 21 20 21 1 22 21 22 1 23 21 23 1 24 23 24 1 25 4 25 1 26 3 26 1 27 26 27 1 28 27 28 1 29 28 29 1 30 28 30 1 31 30 31 1 32 26 32 1 33 32 33 2 34 32 34 1 35 10 35 1 36 11 36 1 37 11 37 1 38 12 38 1 39 13 39 1 40 14 40 1 41 14 41 1 42 15 42 1 43 19 43 1 44 20 44 1 45 20 45 1 46 21 46 1 47 22 47 1 48 23 48 1 49 23 49 1 50 24 50 1 51 27 51 1 52 27 52 1 53 28 53 1 54 29 54 1 55 30 55 1 56 30 56 1 57 31 57 1 58 34 58 1 59 34 59 1 60 34 60 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 20 22 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:25 2004 @MOLECULE 20 22 1 38 40 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.5060 0.1832 0.9366 N.pl3 1 <1> -0.3268 2 C2 0.3383 0.7494 -0.1252 C.3 1 <1> 0.0382 3 C3 -0.5940 1.7823 -0.7852 C.3 1 <1> 0.0045 4 C4 -1.9655 1.3058 -0.3707 C.2 1 <1> 0.0594 5 C5 -1.8071 0.4041 0.6078 C.2 1 <1> 0.1116 6 N6 -2.8877 -0.1958 1.1751 N.pl3 1 <1> -0.2774 7 C7 -4.1502 0.1021 0.7664 C.2 1 <1> 0.1785 8 N8 -4.3887 0.9790 -0.1910 N.2 1 <1> -0.2135 9 C9 -3.3326 1.6418 -0.8276 C.2 1 <1> 0.2418 10 O10 -3.5309 2.4625 -1.7220 O.2 1 <1> -0.3092 11 N11 -5.2002 -0.5231 1.3631 N.pl3 1 <1> -0.3259 12 C12 1.6068 1.3938 0.4319 C.3 1 <1> 0.0090 13 C13 2.4960 0.3739 1.1672 C.3 1 <1> -0.0385 14 C14 3.9570 0.8438 1.0393 C.3 1 <1> 0.0110 15 C15 3.9110 1.9622 -0.0184 C.3 1 <1> 0.0863 16 C16 2.5243 1.9211 -0.6869 C.3 1 <1> 0.0861 17 O17 2.1195 3.2249 -1.1127 O.3 1 <1> -0.3889 18 O18 4.9153 1.7154 -1.0060 O.3 1 <1> -0.3889 19 C19 4.8825 -0.2962 0.6166 C.3 1 <1> 0.0495 20 O20 4.8189 -1.3460 1.5855 O.3 1 <1> -0.3946 21 H21 -0.1703 -0.2977 1.7833 H 1 <1> 0.1628 22 H22 0.6395 -0.0261 -0.8448 H 1 <1> 0.0537 23 H23 -0.4058 2.7963 -0.4028 H 1 <1> 0.0342 24 H24 -0.4960 1.7705 -1.8807 H 1 <1> 0.0342 25 H25 -2.7478 -0.8867 1.9261 H 1 <1> 0.1822 26 H26 -6.1631 -0.3096 1.0661 H 1 <1> 0.1652 27 H27 -5.0326 -1.2101 2.1120 H 1 <1> 0.1652 28 H28 1.3262 2.2205 1.1011 H 1 <1> 0.0347 29 H29 2.2211 0.3271 2.2312 H 1 <1> 0.0274 30 H30 2.3927 -0.6207 0.7090 H 1 <1> 0.0274 31 H31 4.3209 1.2367 2.0001 H 1 <1> 0.0349 32 H32 4.0904 2.9435 0.4451 H 1 <1> 0.0623 33 H33 2.5197 1.2497 -1.5582 H 1 <1> 0.0622 34 H34 2.7036 3.5207 -1.8011 H 1 <1> 0.2099 35 H35 5.7697 1.7412 -0.5915 H 1 <1> 0.2099 36 H36 4.5646 -0.6925 -0.3590 H 1 <1> 0.0561 37 H37 5.9185 0.0681 0.5539 H 1 <1> 0.0561 38 H38 5.3963 -2.0507 1.3163 H 1 <1> 0.2094 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 1 8 7 8 2 9 8 9 1 10 9 4 1 11 9 10 2 12 7 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 12 1 19 16 17 1 20 15 18 1 21 14 19 1 22 19 20 1 23 1 21 1 24 2 22 1 25 3 23 1 26 3 24 1 27 6 25 1 28 11 26 1 29 11 27 1 30 12 28 1 31 13 29 1 32 13 30 1 33 14 31 1 34 15 32 1 35 16 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 19 37 1 40 20 38 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 31 32 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:25 2004 @MOLECULE 31 32 1 53 54 1 0 0 SMALL GASTEIGER @ATOM 1 N1 7.3692 2.0936 4.6717 N.am 1 <1> -0.2403 2 C2 8.1650 2.3809 3.6069 C.2 1 <1> 0.1765 3 N3 7.6573 2.6536 2.4193 N.2 1 <1> -0.2647 4 C4 6.2717 2.6552 2.2188 C.2 1 <1> 0.1046 5 C5 5.4469 2.3781 3.2378 C.2 1 <1> 0.0558 6 C6 6.0442 2.0761 4.5578 C.2 1 <1> 0.2382 7 O7 5.3323 1.8152 5.5264 O.2 1 <1> -0.3283 8 C8 3.9493 2.3740 3.0447 C.3 1 <1> -0.0155 9 C9 3.4802 0.9544 2.7294 C.3 1 <1> -0.0293 10 C10 1.9641 0.9492 2.5397 C.3 1 <1> 0.0210 11 N11 1.5147 -0.4137 2.2211 N.pl3 1 <1> -0.3317 12 C12 0.1457 -0.6662 1.9675 C.ar 1 <1> 0.0337 13 C13 -0.7770 0.3863 1.9953 C.ar 1 <1> -0.0447 14 C14 -2.1315 0.1365 1.7444 C.ar 1 <1> -0.0552 15 C15 -2.5632 -1.1657 1.4656 C.ar 1 <1> 0.0289 16 C16 -1.6405 -2.2182 1.4377 C.ar 1 <1> -0.0552 17 C17 -0.2860 -1.9684 1.6887 C.ar 1 <1> -0.0447 18 C18 -3.9951 -1.4298 1.2003 C.2 1 <1> 0.2188 19 O19 -4.5154 -2.4665 1.6094 O.2 1 <1> -0.3362 20 N20 -4.7193 -0.5461 0.5194 N.am 1 <1> -0.2907 21 C21 -6.1663 -0.7493 0.3591 C.3 1 <1> 0.0735 22 C22 -6.7863 0.4898 -0.2852 C.3 1 <1> -0.0227 23 C23 -8.3052 0.3311 -0.3369 C.3 1 <1> -0.0145 24 C24 -8.9248 1.5934 -0.8870 C.2 1 <1> 0.0435 25 O25 -8.2129 2.5227 -1.2308 O.co2 1 <1> -0.5464 26 O26 -10.2366 1.6915 -0.9960 O.co2 1 <1> -0.5464 27 C27 -6.4113 -1.9507 -0.5222 C.2 1 <1> 0.0680 28 O28 -5.8971 -2.0120 -1.6268 O.co2 1 <1> -0.5441 29 O29 -7.1818 -2.9347 -0.0974 O.co2 1 <1> -0.5441 30 N30 5.7628 2.9380 0.9897 N.pl3 1 <1> -0.3350 31 N31 9.5152 2.3874 3.7694 N.pl3 1 <1> -0.3259 32 H32 7.7882 1.8917 5.5570 H 1 <1> 0.1984 33 H33 3.4536 2.7165 3.9650 H 1 <1> 0.0321 34 H34 3.6796 3.0326 2.2060 H 1 <1> 0.0321 35 H35 3.9561 0.6015 1.8026 H 1 <1> 0.0287 36 H36 3.7371 0.2831 3.5621 H 1 <1> 0.0287 37 H37 1.4712 1.2791 3.4660 H 1 <1> 0.0506 38 H38 1.6897 1.6175 1.7103 H 1 <1> 0.0506 39 H39 2.1964 -1.1849 2.1825 H 1 <1> 0.1707 40 H40 -0.4427 1.3946 2.2111 H 1 <1> 0.0593 41 H41 -2.8460 0.9514 1.7660 H 1 <1> 0.0580 42 H42 -1.9748 -3.2265 1.2218 H 1 <1> 0.0580 43 H43 0.4285 -2.7833 1.6672 H 1 <1> 0.0593 44 H44 -4.2794 0.2565 0.1165 H 1 <1> 0.1788 45 H45 -6.6288 -0.9311 1.3404 H 1 <1> 0.0595 46 H46 -6.5416 1.3818 0.3102 H 1 <1> 0.0291 47 H47 -6.4055 0.6072 -1.3105 H 1 <1> 0.0291 48 H48 -8.5701 -0.5108 -0.9933 H 1 <1> 0.0309 49 H49 -8.6965 0.1546 0.6759 H 1 <1> 0.0309 50 H50 4.7434 2.9392 0.8422 H 1 <1> 0.1687 51 H51 6.3968 3.1510 0.2064 H 1 <1> 0.1687 52 H52 10.1290 2.6034 2.9710 H 1 <1> 0.1653 53 H53 9.9240 2.1763 4.6909 H 1 <1> 0.1653 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 6 1 6 6 1 1 7 6 7 2 8 5 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 12 ar 19 15 18 1 20 18 19 2 21 18 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 24 25 1 27 24 26 1 28 21 27 1 29 27 28 1 30 27 29 1 31 4 30 1 32 2 31 1 33 1 32 1 34 8 33 1 35 8 34 1 36 9 35 1 37 9 36 1 38 10 37 1 39 10 38 1 40 11 39 1 41 13 40 1 42 14 41 1 43 16 42 1 44 17 43 1 45 20 44 1 46 21 45 1 47 22 46 1 48 22 47 1 49 23 48 1 50 23 49 1 51 30 50 1 52 30 51 1 53 31 52 1 54 31 53 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 31 31 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:25 2004 @MOLECULE 31 31 1 55 55 1 0 0 SMALL GASTEIGER @ATOM 1 I1 3.0750 -0.7215 -0.4088 I 1 <1> -0.1191 2 C2 1.0556 -0.8561 0.1514 C.ar 1 <1> 0.0634 3 C3 0.0952 -0.0712 -0.4978 C.ar 1 <1> 0.1178 4 C4 -1.2511 -0.1610 -0.1243 C.ar 1 <1> 0.0634 5 C5 -1.6370 -1.0357 0.8983 C.ar 1 <1> 0.0948 6 C6 -0.6766 -1.8207 1.5475 C.ar 1 <1> 0.0481 7 C7 0.6697 -1.7309 1.1741 C.ar 1 <1> 0.0948 8 C8 1.6850 -2.5607 1.8604 C.2 1 <1> 0.2425 9 O9 1.9790 -3.6680 1.4128 O.2 1 <1> -0.3293 10 N10 2.2794 -2.1091 2.9611 N.am 1 <1> -0.2795 11 C11 3.2390 -2.9596 3.6800 C.3 1 <1> 0.0575 12 C12 4.6507 -2.6822 3.1652 C.3 1 <1> 0.0979 13 O13 4.7148 -2.9767 1.7674 O.3 1 <1> -0.3875 14 C14 5.6489 -3.5613 3.9173 C.3 1 <1> 0.0720 15 O15 6.9733 -3.2795 3.4573 O.3 1 <1> -0.3924 16 C16 1.9768 -0.7595 3.4589 C.3 1 <1> 0.0185 17 I17 -1.2554 -3.1328 3.0816 I 1 <1> -0.1209 18 C18 -3.0602 -1.1307 1.2932 C.2 1 <1> 0.2425 19 O19 -3.5106 -0.3782 2.1556 O.2 1 <1> -0.3293 20 N20 -3.8520 -2.0296 0.7154 N.am 1 <1> -0.2795 21 C21 -5.2482 -2.1689 1.1537 C.3 1 <1> 0.0575 22 C22 -6.1426 -1.2734 0.2976 C.3 1 <1> 0.0979 23 O23 -5.7354 0.0893 0.4468 O.3 1 <1> -0.3875 24 C24 -7.5948 -1.4234 0.7486 C.3 1 <1> 0.0720 25 O25 -8.4356 -0.6089 -0.0727 O.3 1 <1> -0.3924 26 C26 -3.3310 -2.8839 -0.3615 C.3 1 <1> 0.0185 27 I27 -2.6917 1.0165 -1.0982 I 1 <1> -0.1191 28 N28 0.4852 0.8130 -1.5315 N.am 1 <1> -0.2415 29 C29 0.8698 2.0517 -1.2372 C.2 1 <1> 0.2121 30 O30 0.8876 2.4283 -0.0664 O.2 1 <1> -0.3303 31 C31 1.2844 2.9957 -2.3404 C.3 1 <1> 0.0194 32 H32 3.2022 -2.7360 4.7564 H 1 <1> 0.0543 33 H33 2.9995 -4.0194 3.5087 H 1 <1> 0.0543 34 H34 4.9102 -1.6272 3.3369 H 1 <1> 0.0636 35 H35 5.5946 -2.8020 1.4545 H 1 <1> 0.2100 36 H36 5.5939 -3.3498 4.9953 H 1 <1> 0.0583 37 H37 5.4257 -4.6222 3.7314 H 1 <1> 0.0583 38 H38 7.5880 -3.8292 3.9289 H 1 <1> 0.2095 39 H39 1.2427 -0.2871 2.7896 H 1 <1> 0.0481 40 H40 1.5514 -0.8198 4.4715 H 1 <1> 0.0481 41 H41 2.8928 -0.1506 3.4726 H 1 <1> 0.0481 42 H42 -5.5735 -3.2131 1.0366 H 1 <1> 0.0543 43 H43 -5.3411 -1.8629 2.2062 H 1 <1> 0.0543 44 H44 -6.0684 -1.5718 -0.7585 H 1 <1> 0.0636 45 H45 -6.2954 0.6398 -0.0879 H 1 <1> 0.2100 46 H46 -7.9095 -2.4727 0.6499 H 1 <1> 0.0583 47 H47 -7.6960 -1.0982 1.7945 H 1 <1> 0.0583 48 H48 -9.3362 -0.7072 0.2133 H 1 <1> 0.2095 49 H49 -2.2762 -2.6293 -0.5421 H 1 <1> 0.0481 50 H50 -3.3988 -3.9416 -0.0673 H 1 <1> 0.0481 51 H51 -3.9036 -2.7142 -1.2852 H 1 <1> 0.0481 52 H52 0.4716 0.5065 -2.4833 H 1 <1> 0.2078 53 H53 1.5651 3.9627 -1.8976 H 1 <1> 0.0349 54 H54 2.1498 2.5844 -2.8805 H 1 <1> 0.0349 55 H55 0.4468 3.1502 -3.0364 H 1 <1> 0.0349 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 1 9 8 9 2 10 8 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 12 14 1 15 14 15 1 16 10 16 1 17 6 17 1 18 5 18 1 19 18 19 2 20 18 20 1 21 20 21 1 22 21 22 1 23 22 23 1 24 22 24 1 25 24 25 1 26 20 26 1 27 4 27 1 28 3 28 1 29 28 29 1 30 29 30 2 31 29 31 1 32 11 32 1 33 11 33 1 34 12 34 1 35 13 35 1 36 14 36 1 37 14 37 1 38 15 38 1 39 16 39 1 40 16 40 1 41 16 41 1 42 21 42 1 43 21 43 1 44 22 44 1 45 23 45 1 46 24 46 1 47 24 47 1 48 25 48 1 49 26 49 1 50 26 50 1 51 26 51 1 52 28 52 1 53 31 53 1 54 31 54 1 55 31 55 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 32 36 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:25 2004 @MOLECULE 32 36 1 64 68 1 0 0 SMALL GASTEIGER @ATOM 1 N1 5.2024 3.2872 2.2540 N.am 1 <1> -0.2780 2 C2 5.2474 2.3128 1.1543 C.3 1 <1> 0.1056 3 N3 4.0045 1.5396 1.2764 N.pl3 1 <1> -0.2831 4 C4 3.0974 2.3162 2.1337 C.3 1 <1> 0.1344 5 C5 2.4257 1.3847 3.1597 C.3 1 <1> 0.0225 6 C6 1.3887 0.4714 2.4800 C.3 1 <1> -0.0290 7 N7 0.3933 1.2454 1.7244 N.4 1 <1> 0.2354 8 C8 1.0317 2.0511 0.6734 C.3 1 <1> -0.0290 9 C9 2.0526 3.0408 1.2648 C.3 1 <1> 0.0225 10 C10 -0.5703 0.3183 1.1138 C.3 1 <1> -0.0310 11 C11 -1.7397 1.1102 0.5306 C.3 1 <1> -0.0017 12 C12 -2.9146 0.1679 0.2726 C.3 1 <1> 0.0140 13 C13 -4.0844 0.9573 -0.2645 C.ar 1 <1> -0.0398 14 C14 -3.8626 2.0403 -1.1236 C.ar 1 <1> -0.0580 15 C15 -4.9472 2.7723 -1.6216 C.ar 1 <1> -0.0615 16 C16 -6.2535 2.4212 -1.2605 C.ar 1 <1> -0.0617 17 C17 -6.4752 1.3382 -0.4015 C.ar 1 <1> -0.0615 18 C18 -5.3907 0.6063 0.0965 C.ar 1 <1> -0.0580 19 C19 -2.5079 -0.8790 -0.7367 C.ar 1 <1> -0.0398 20 C20 -2.8855 -2.2143 -0.5511 C.ar 1 <1> -0.0580 21 C21 -2.5084 -3.1849 -1.4869 C.ar 1 <1> -0.0615 22 C22 -1.7539 -2.8203 -2.6083 C.ar 1 <1> -0.0617 23 C23 -1.3763 -1.4850 -2.7940 C.ar 1 <1> -0.0615 24 C24 -1.7534 -0.5143 -1.8582 C.ar 1 <1> -0.0580 25 C25 4.0010 3.3097 2.8241 C.2 1 <1> 0.2227 26 O26 3.6761 4.0287 3.7678 O.2 1 <1> -0.3357 27 C27 3.7320 0.2852 0.6812 C.ar 1 <1> 0.0373 28 C28 3.9378 -0.8938 1.4076 C.ar 1 <1> -0.0464 29 C29 3.6682 -2.1350 0.8188 C.ar 1 <1> -0.0695 30 C30 3.1928 -2.1972 -0.4965 C.ar 1 <1> -0.0715 31 C31 2.9869 -1.0183 -1.2230 C.ar 1 <1> -0.0695 32 C32 3.2566 0.2229 -0.6341 C.ar 1 <1> -0.0464 33 H33 5.9735 3.8579 2.5363 H 1 <1> 0.1807 34 H34 5.2785 2.8224 0.1800 H 1 <1> 0.0773 35 H35 6.1161 1.6459 1.2567 H 1 <1> 0.0773 36 H36 3.1897 0.7520 3.6350 H 1 <1> 0.0348 37 H37 1.9121 1.9891 3.9218 H 1 <1> 0.0348 38 H38 1.9033 -0.2049 1.7816 H 1 <1> 0.0815 39 H39 0.8613 -0.1132 3.2481 H 1 <1> 0.0815 40 H40 -0.1034 1.8553 2.3547 H 1 <1> 0.2033 41 H41 1.5587 1.3856 -0.0261 H 1 <1> 0.0815 42 H42 0.2622 2.6255 0.1369 H 1 <1> 0.0815 43 H43 2.5778 3.5553 0.4466 H 1 <1> 0.0348 44 H44 1.5270 3.7748 1.8932 H 1 <1> 0.0348 45 H45 -0.0837 -0.2459 0.3046 H 1 <1> 0.0815 46 H46 -0.9550 -0.3753 1.8760 H 1 <1> 0.0815 47 H47 -2.0560 1.8870 1.2423 H 1 <1> 0.0326 48 H48 -1.4391 1.5732 -0.4208 H 1 <1> 0.0326 49 H49 -3.2016 -0.3357 1.2074 H 1 <1> 0.0399 50 H50 -2.8511 2.3121 -1.4032 H 1 <1> 0.0620 51 H51 -4.7755 3.6109 -2.2867 H 1 <1> 0.0618 52 H52 -7.0933 2.9879 -1.6460 H 1 <1> 0.0618 53 H53 -7.4866 1.0663 -0.1220 H 1 <1> 0.0618 54 H54 -5.5624 -0.2322 0.7617 H 1 <1> 0.0620 55 H55 -3.4698 -2.4967 0.3172 H 1 <1> 0.0620 56 H56 -2.8007 -4.2188 -1.3431 H 1 <1> 0.0618 57 H57 -1.4620 -3.5719 -3.3329 H 1 <1> 0.0618 58 H58 -0.7920 -1.2027 -3.6623 H 1 <1> 0.0618 59 H59 -1.4612 0.5196 -2.0020 H 1 <1> 0.0620 60 H60 4.3059 -0.8456 2.4260 H 1 <1> 0.0586 61 H61 3.8275 -3.0478 1.3813 H 1 <1> 0.0565 62 H62 2.9841 -3.1582 -0.9525 H 1 <1> 0.0564 63 H63 2.6187 -1.0665 -2.2414 H 1 <1> 0.0565 64 H64 3.0973 1.1357 -1.1966 H 1 <1> 0.0586 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 4 1 10 7 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 13 ar 20 12 19 1 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 19 ar 27 4 25 1 28 25 1 1 29 25 26 2 30 3 27 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 31 32 ar 36 32 27 ar 37 1 33 1 38 2 34 1 39 2 35 1 40 5 36 1 41 5 37 1 42 6 38 1 43 6 39 1 44 7 40 1 45 8 41 1 46 8 42 1 47 9 43 1 48 9 44 1 49 10 45 1 50 10 46 1 51 11 47 1 52 11 48 1 53 12 49 1 54 14 50 1 55 15 51 1 56 16 52 1 57 17 53 1 58 18 54 1 59 20 55 1 60 21 56 1 61 22 57 1 62 23 58 1 63 24 59 1 64 28 60 1 65 29 61 1 66 30 62 1 67 31 63 1 68 32 64 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 24 26 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:25 2004 @MOLECULE 24 26 1 48 50 1 0 0 SMALL GASTEIGER @ATOM 1 O1 1.2028 2.6379 0.3551 O.3 1 <1> -0.3575 2 C2 1.7445 1.5622 -0.2979 C.2 1 <1> 0.1463 3 C3 1.1208 1.0716 -1.3778 C.2 1 <1> 0.0619 4 C4 1.6638 -0.0886 -2.1191 C.2 1 <1> 0.1824 5 C5 2.9224 -0.6974 -1.6336 C.ar 1 <1> 0.0495 6 C6 3.5802 -0.1909 -0.5062 C.ar 1 <1> 0.0534 7 C7 4.7696 -0.7829 -0.0650 C.ar 1 <1> -0.0414 8 C8 5.3013 -1.8814 -0.7511 C.ar 1 <1> -0.0557 9 C9 4.6436 -2.3878 -1.8784 C.ar 1 <1> -0.0557 10 C10 3.4541 -1.7958 -2.3196 C.ar 1 <1> -0.0418 11 C11 3.0038 0.9709 0.2068 C.2 1 <1> 0.2095 12 O12 3.5608 1.4361 1.1999 O.2 1 <1> -0.3312 13 O13 1.0861 -0.5337 -3.1096 O.2 1 <1> -0.3365 14 C14 -0.1616 1.7154 -1.8477 C.3 1 <1> 0.0089 15 C15 -1.3328 1.0846 -1.1331 C.2 1 <1> -0.0673 16 C16 -1.7693 1.6473 0.0020 C.2 1 <1> -0.0841 17 C17 -2.9312 1.0987 0.7952 C.3 1 <1> -0.0312 18 C18 -3.7782 0.0824 0.0069 C.3 1 <1> -0.0324 19 C19 -2.8771 -0.9106 -0.7503 C.3 1 <1> -0.0457 20 C20 -1.9607 -0.1526 -1.7288 C.3 1 <1> -0.0310 21 C21 -4.7047 -0.6740 0.9578 C.3 1 <1> -0.0346 22 C22 -5.5391 0.3238 1.7559 C.3 1 <1> -0.0598 23 C23 -5.6301 -1.5812 0.1519 C.3 1 <1> -0.0598 24 C24 -3.8703 -1.5199 1.9152 C.3 1 <1> -0.0598 25 H25 0.4034 2.8979 -0.0875 H 1 <1> 0.2000 26 H26 5.2789 -0.3908 0.8079 H 1 <1> 0.0656 27 H27 6.2223 -2.3398 -0.4094 H 1 <1> 0.0645 28 H28 5.0553 -3.2383 -2.4097 H 1 <1> 0.0645 29 H29 2.9448 -2.1880 -3.1924 H 1 <1> 0.0655 30 H30 -0.1437 2.7915 -1.6207 H 1 <1> 0.0378 31 H31 -0.2809 1.5624 -2.9304 H 1 <1> 0.0378 32 H32 -1.2638 2.5395 0.3686 H 1 <1> 0.0572 33 H33 -2.5434 0.5933 1.6919 H 1 <1> 0.0310 34 H34 -3.5873 1.9315 1.0883 H 1 <1> 0.0310 35 H35 -4.4031 0.6237 -0.7187 H 1 <1> 0.0309 36 H36 -2.2501 -1.4620 -0.0342 H 1 <1> 0.0271 37 H37 -3.5000 -1.6139 -1.3225 H 1 <1> 0.0271 38 H38 -1.1487 -0.8234 -2.0459 H 1 <1> 0.0310 39 H39 -2.5536 0.1574 -2.6019 H 1 <1> 0.0310 40 H40 -6.2028 -0.2286 2.4374 H 1 <1> 0.0235 41 H41 -4.8797 0.9753 2.3480 H 1 <1> 0.0235 42 H42 -6.1518 0.9310 1.0734 H 1 <1> 0.0235 43 H43 -5.0211 -2.2968 -0.4200 H 1 <1> 0.0235 44 H44 -6.2939 -2.1375 0.8300 H 1 <1> 0.0235 45 H45 -6.2282 -0.9799 -0.5486 H 1 <1> 0.0235 46 H46 -3.2066 -0.8587 2.4917 H 1 <1> 0.0235 47 H47 -4.5297 -2.0601 2.6104 H 1 <1> 0.0235 48 H48 -3.2577 -2.2353 1.3470 H 1 <1> 0.0235 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 5 ar 11 6 11 1 12 11 2 1 13 11 12 2 14 4 13 2 15 3 14 1 16 14 15 1 17 15 16 2 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 15 1 23 18 21 1 24 21 22 1 25 21 23 1 26 21 24 1 27 1 25 1 28 7 26 1 29 8 27 1 30 9 28 1 31 10 29 1 32 14 30 1 33 14 31 1 34 16 32 1 35 17 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 19 37 1 40 20 38 1 41 20 39 1 42 22 40 1 43 22 41 1 44 22 42 1 45 23 43 1 46 23 44 1 47 23 45 1 48 24 46 1 49 24 47 1 50 24 48 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 32 35 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:25 2004 @MOLECULE 32 35 1 65 68 1 0 0 SMALL GASTEIGER @ATOM 1 C1 -3.0047 4.3102 2.2509 C.3 1 <1> 0.0376 2 O2 -2.2935 3.3063 1.0922 O.3 1 <1> -0.3708 3 C3 -2.5478 1.9234 1.3529 C.3 1 <1> 0.1175 4 C4 -1.8505 1.0788 0.3135 C.2 1 <1> 0.1802 5 O5 -1.1850 1.6068 -0.5481 O.2 1 <1> -0.3331 6 C6 -1.9835 -0.4249 0.3494 C.3 1 <1> 0.1530 7 C7 -2.5180 -0.9827 -0.9828 C.3 1 <1> -0.0126 8 C8 -1.3053 -1.5142 -1.7693 C.3 1 <1> -0.0460 9 C9 -0.0599 -1.2679 -0.8976 C.3 1 <1> -0.0289 10 C10 -0.6185 -1.1147 0.5295 C.3 1 <1> 0.0126 11 C11 0.4606 -0.6101 1.5055 C.3 1 <1> -0.0176 12 C12 1.7075 -1.5136 1.4827 C.3 1 <1> 0.0600 13 C13 2.2660 -1.6667 0.0558 C.3 1 <1> 0.0009 14 C14 1.1869 -2.1714 -0.9202 C.3 1 <1> -0.0310 15 C15 1.7492 -2.3232 -2.3457 C.3 1 <1> -0.0457 16 C16 2.9811 -3.2470 -2.3667 C.3 1 <1> -0.0290 17 C17 4.0292 -2.8343 -1.3610 C.2 1 <1> -0.0492 18 C18 5.3142 -2.6072 -1.6652 C.2 1 <1> -0.0022 19 C19 6.2702 -2.1090 -0.6511 C.2 1 <1> 0.1654 20 C20 5.7772 -1.8626 0.7225 C.2 1 <1> -0.0054 21 C21 4.4954 -2.0844 1.0440 C.2 1 <1> -0.0633 22 C22 3.4971 -2.5923 0.0313 C.3 1 <1> 0.0155 23 C23 3.0124 -3.9047 0.6408 C.3 1 <1> -0.0517 24 O24 7.4474 -1.9045 -0.9431 O.2 1 <1> -0.3377 25 O25 2.7151 -0.9444 2.3227 O.3 1 <1> -0.3914 26 C26 -0.9499 -2.4861 1.1110 C.3 1 <1> -0.0559 27 O27 -2.8685 -0.7091 1.4361 O.3 1 <1> -0.2833 28 C28 -4.1821 -0.4465 1.2691 C.2 1 <1> 0.2556 29 O29 -4.6214 -0.2175 0.1542 O.2 1 <1> -0.2964 30 C30 -5.1077 -0.4362 2.4621 C.3 1 <1> 0.0437 31 C31 -6.5349 -0.1625 1.9964 C.3 1 <1> -0.0511 32 H32 1.4442 -2.4954 1.8705 H 1 <1> 0.0596 33 H33 -2.7791 5.3581 2.0038 H 1 <1> 0.0524 34 H34 -4.0956 4.1691 2.2507 H 1 <1> 0.0524 35 H35 -2.5971 4.0813 3.2466 H 1 <1> 0.0524 36 H36 -2.1624 1.6542 2.3473 H 1 <1> 0.0693 37 H37 -3.6290 1.7273 1.3041 H 1 <1> 0.0693 38 H38 -3.2247 -1.8052 -0.7983 H 1 <1> 0.0300 39 H39 -3.0107 -0.1876 -1.5615 H 1 <1> 0.0300 40 H40 -1.4133 -2.5923 -1.9589 H 1 <1> 0.0269 41 H41 -1.1992 -0.9746 -2.7219 H 1 <1> 0.0269 42 H42 0.3344 -0.2915 -1.2155 H 1 <1> 0.0310 43 H43 0.7642 0.4074 1.2184 H 1 <1> 0.0297 44 H44 0.0539 -0.6058 2.5275 H 1 <1> 0.0297 45 H45 2.6006 -0.6763 -0.2862 H 1 <1> 0.0340 46 H46 0.8800 -3.1757 -0.5929 H 1 <1> 0.0308 47 H47 0.9775 -2.7583 -2.9977 H 1 <1> 0.0271 48 H48 2.0489 -1.3358 -2.7266 H 1 <1> 0.0271 49 H49 2.6648 -4.2735 -2.1297 H 1 <1> 0.0312 50 H50 3.4364 -3.2165 -3.3675 H 1 <1> 0.0312 51 H51 5.6625 -2.7931 -2.6801 H 1 <1> 0.0744 52 H52 6.4657 -1.4960 1.4824 H 1 <1> 0.0742 53 H53 4.1645 -1.8931 2.0637 H 1 <1> 0.0598 54 H54 3.8463 -4.6218 0.6565 H 1 <1> 0.0241 55 H55 2.6668 -3.7347 1.6711 H 1 <1> 0.0241 56 H56 2.1941 -4.3202 0.0345 H 1 <1> 0.0241 57 H57 2.3681 -0.8510 3.2021 H 1 <1> 0.2098 58 H58 -1.7250 -2.9602 0.4909 H 1 <1> 0.0236 59 H59 -0.0518 -3.1212 1.1094 H 1 <1> 0.0236 60 H60 -1.3299 -2.3765 2.1374 H 1 <1> 0.0236 61 H61 -5.0787 -1.4140 2.9651 H 1 <1> 0.0430 62 H62 -4.8040 0.3553 3.1630 H 1 <1> 0.0430 63 H63 -7.2021 -0.1567 2.8710 H 1 <1> 0.0240 64 H64 -6.5861 0.8179 1.5004 H 1 <1> 0.0240 65 H65 -6.8608 -0.9513 1.3025 H 1 <1> 0.0240 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 6 1 11 10 11 1 12 11 12 1 13 12 32 1 14 12 13 1 15 13 14 1 16 14 9 1 17 14 15 1 18 15 16 1 19 16 17 1 20 17 18 2 21 18 19 1 22 19 20 1 23 20 21 2 24 21 22 1 25 22 13 1 26 22 17 1 27 22 23 1 28 19 24 2 29 12 25 1 30 10 26 1 31 6 27 1 32 27 28 1 33 28 29 2 34 28 30 1 35 30 31 1 36 1 33 1 37 1 34 1 38 1 35 1 39 3 36 1 40 3 37 1 41 7 38 1 42 7 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 11 43 1 47 11 44 1 48 13 45 1 49 14 46 1 50 15 47 1 51 15 48 1 52 16 49 1 53 16 50 1 54 18 51 1 55 20 52 1 56 21 53 1 57 23 54 1 58 23 55 1 59 23 56 1 60 25 57 1 61 26 58 1 62 26 59 1 63 26 60 1 64 30 61 1 65 30 62 1 66 31 63 1 67 31 64 1 68 31 65 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 33 36 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:25 2004 @MOLECULE 33 36 1 68 71 1 0 0 SMALL GASTEIGER @ATOM 1 C1 -3.0059 4.3095 2.2509 C.3 1 <1> 0.0376 2 O2 -2.2945 3.3058 1.0922 O.3 1 <1> -0.3708 3 C3 -2.5485 1.9229 1.3529 C.3 1 <1> 0.1175 4 C4 -1.8509 1.0784 0.3136 C.2 1 <1> 0.1802 5 O5 -1.1856 1.6066 -0.5481 O.2 1 <1> -0.3331 6 C6 -1.9837 -0.4253 0.3494 C.3 1 <1> 0.1530 7 C7 -2.5180 -0.9832 -0.9829 C.3 1 <1> -0.0126 8 C8 -1.3051 -1.5144 -1.7692 C.3 1 <1> -0.0460 9 C9 -0.0598 -1.2678 -0.8975 C.3 1 <1> -0.0289 10 C10 -0.6184 -1.1148 0.5295 C.3 1 <1> 0.0126 11 C11 0.4605 -0.6099 1.5055 C.3 1 <1> -0.0176 12 C12 1.7076 -1.5131 1.4828 C.3 1 <1> 0.0600 13 C13 2.2662 -1.6662 0.0559 C.3 1 <1> 0.0009 14 C14 1.1873 -2.1710 -0.9202 C.3 1 <1> -0.0310 15 C15 1.7496 -2.3227 -2.3456 C.3 1 <1> -0.0457 16 C16 2.9818 -3.2462 -2.3666 C.3 1 <1> -0.0290 17 C17 4.0296 -2.8333 -1.3608 C.2 1 <1> -0.0492 18 C18 5.3147 -2.6059 -1.6650 C.2 1 <1> -0.0022 19 C19 6.2705 -2.1075 -0.6509 C.2 1 <1> 0.1654 20 C20 5.7774 -1.8612 0.7227 C.2 1 <1> -0.0054 21 C21 4.4956 -2.0833 1.0441 C.2 1 <1> -0.0633 22 C22 3.4975 -2.5915 0.0315 C.3 1 <1> 0.0155 23 C23 3.0130 -3.9039 0.6409 C.3 1 <1> -0.0517 24 O24 7.4476 -1.9027 -0.9429 O.2 1 <1> -0.3377 25 O25 2.7150 -0.9437 2.3228 O.3 1 <1> -0.3914 26 C26 -0.9495 -2.4863 1.1110 C.3 1 <1> -0.0559 27 O27 -2.8686 -0.7098 1.4361 O.3 1 <1> -0.2831 28 C28 -4.1823 -0.4474 1.2690 C.2 1 <1> 0.2584 29 O29 -4.6216 -0.2186 0.1541 O.2 1 <1> -0.2961 30 C30 -5.1078 -0.4370 2.4621 C.3 1 <1> 0.0523 31 C31 -6.5346 -0.1610 1.9966 C.3 1 <1> -0.0485 32 C32 -5.0537 -1.7932 3.1596 C.3 1 <1> -0.0485 33 H33 1.4446 -2.4951 1.8706 H 1 <1> 0.0596 34 H34 -2.7805 5.3574 2.0039 H 1 <1> 0.0524 35 H35 -4.0967 4.1681 2.2507 H 1 <1> 0.0524 36 H36 -2.5982 4.0806 3.2466 H 1 <1> 0.0524 37 H37 -2.1631 1.6539 2.3474 H 1 <1> 0.0693 38 H38 -3.6297 1.7265 1.3040 H 1 <1> 0.0693 39 H39 -3.2246 -1.8058 -0.7985 H 1 <1> 0.0300 40 H40 -3.0108 -0.1882 -1.5617 H 1 <1> 0.0300 41 H41 -1.4128 -2.5925 -1.9588 H 1 <1> 0.0269 42 H42 -1.1990 -0.9748 -2.7219 H 1 <1> 0.0269 43 H43 0.3342 -0.2913 -1.2154 H 1 <1> 0.0310 44 H44 0.7638 0.4077 1.2184 H 1 <1> 0.0297 45 H45 0.0538 -0.6057 2.5275 H 1 <1> 0.0297 46 H46 2.6007 -0.6757 -0.2861 H 1 <1> 0.0340 47 H47 0.8806 -3.1754 -0.5929 H 1 <1> 0.0308 48 H48 0.9780 -2.7580 -2.9976 H 1 <1> 0.0271 49 H49 2.0490 -1.3352 -2.7265 H 1 <1> 0.0271 50 H50 2.6658 -4.2728 -2.1297 H 1 <1> 0.0312 51 H51 3.4372 -3.2154 -3.3674 H 1 <1> 0.0312 52 H52 5.6631 -2.7918 -2.6799 H 1 <1> 0.0744 53 H53 6.4658 -1.4944 1.4827 H 1 <1> 0.0742 54 H54 4.1646 -1.8920 2.0638 H 1 <1> 0.0598 55 H55 3.8471 -4.6209 0.6566 H 1 <1> 0.0241 56 H56 2.6673 -3.7340 1.6712 H 1 <1> 0.0241 57 H57 2.1948 -4.3196 0.0345 H 1 <1> 0.0241 58 H58 2.3680 -0.8503 3.2022 H 1 <1> 0.2098 59 H59 -1.7244 -2.9606 0.4909 H 1 <1> 0.0236 60 H60 -0.0513 -3.1212 1.1094 H 1 <1> 0.0236 61 H61 -1.3295 -2.3767 2.1374 H 1 <1> 0.0236 62 H62 -4.7905 0.3391 3.1741 H 1 <1> 0.0463 63 H63 -7.2018 -0.1551 2.8711 H 1 <1> 0.0243 64 H64 -6.5845 0.8200 1.5015 H 1 <1> 0.0243 65 H65 -6.8615 -0.9487 1.3020 H 1 <1> 0.0243 66 H66 -4.0226 -1.9842 3.4917 H 1 <1> 0.0243 67 H67 -5.7178 -1.7908 4.0365 H 1 <1> 0.0243 68 H68 -5.3577 -2.5867 2.4611 H 1 <1> 0.0243 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 6 1 11 10 11 1 12 11 12 1 13 12 33 1 14 12 13 1 15 13 14 1 16 14 9 1 17 14 15 1 18 15 16 1 19 16 17 1 20 17 18 2 21 18 19 1 22 19 20 1 23 20 21 2 24 21 22 1 25 22 13 1 26 22 17 1 27 22 23 1 28 19 24 2 29 12 25 1 30 10 26 1 31 6 27 1 32 27 28 1 33 28 29 2 34 28 30 1 35 30 31 1 36 30 32 1 37 1 34 1 38 1 35 1 39 1 36 1 40 3 37 1 41 3 38 1 42 7 39 1 43 7 40 1 44 8 41 1 45 8 42 1 46 9 43 1 47 11 44 1 48 11 45 1 49 13 46 1 50 14 47 1 51 15 48 1 52 15 49 1 53 16 50 1 54 16 51 1 55 18 52 1 56 20 53 1 57 21 54 1 58 23 55 1 59 23 56 1 60 23 57 1 61 25 58 1 62 26 59 1 63 26 60 1 64 26 61 1 65 30 62 1 66 31 63 1 67 31 64 1 68 31 65 1 69 32 66 1 70 32 67 1 71 32 68 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 17 18 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:25 2004 @MOLECULE 17 18 1 31 32 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.3444 1.4589 -1.0985 N.2 1 <1> 0.0265 2 C2 -3.0085 0.3233 -1.0656 C.2 1 <1> 0.3358 3 N3 -2.4540 -0.8100 -0.5579 N.pl3 1 <1> -0.1986 4 C4 -1.1875 -0.8168 -0.0622 C.2 1 <1> 0.2002 5 C5 -0.4191 0.4478 -0.0876 C.2 1 <1> 0.2064 6 N6 -0.9891 1.5283 -0.5877 N.2 1 <1> -0.0325 7 C7 0.9634 0.5001 0.4383 C.ar 1 <1> 0.0376 8 C8 2.0501 0.4307 -0.4417 C.ar 1 <1> -0.0312 9 C9 3.3578 0.4801 0.0558 C.ar 1 <1> -0.0444 10 C10 3.5788 0.5990 1.4331 C.ar 1 <1> -0.0564 11 C11 2.4921 0.6684 2.3130 C.ar 1 <1> -0.0584 12 C12 1.1844 0.6189 1.8156 C.ar 1 <1> -0.0451 13 C13 4.7084 0.3938 -1.0379 C.3 1 <1> -0.0387 14 C14 1.7754 0.2829 -2.1535 C.3 1 <1> -0.0378 15 N15 -0.6579 -1.9218 0.4285 N.2 1 <1> -0.2962 16 N16 -4.2785 0.2820 -1.5504 N.pl3 1 <1> -0.2735 17 O17 -2.8807 2.4755 -1.5691 O.3 1 <1> -0.1621 18 H18 -3.0042 -1.6807 -0.5486 H 1 <1> 0.2203 19 H19 4.5914 0.6373 1.8182 H 1 <1> 0.0632 20 H20 2.6632 0.7605 3.3794 H 1 <1> 0.0630 21 H21 0.3430 0.6726 2.4969 H 1 <1> 0.0640 22 H22 4.3306 0.3038 -2.0671 H 1 <1> 0.0279 23 H23 5.3150 1.3079 -0.9577 H 1 <1> 0.0279 24 H24 5.3246 -0.4869 -0.8043 H 1 <1> 0.0279 25 H25 0.6918 0.2611 -2.3418 H 1 <1> 0.0280 26 H26 2.2130 1.1442 -2.6794 H 1 <1> 0.0280 27 H27 2.2224 -0.6506 -2.5259 H 1 <1> 0.0280 28 H28 0.2820 -1.9117 0.7925 H 1 <1> 0.1594 29 H29 -4.7099 1.1334 -1.9376 H 1 <1> 0.1918 30 H30 -4.8089 -0.6007 -1.5304 H 1 <1> 0.1918 31 H31 -2.2689 3.2004 -1.5168 H 1 <1> 0.3474 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 6 1 1 7 5 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 7 ar 14 9 13 1 15 8 14 1 16 4 15 2 17 2 16 1 18 1 17 1 19 3 18 1 20 10 19 1 21 11 20 1 22 12 21 1 23 13 22 1 24 13 23 1 25 13 24 1 26 14 25 1 27 14 26 1 28 14 27 1 29 15 28 1 30 16 29 1 31 16 30 1 32 17 31 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 36 39 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:25 2004 @MOLECULE 36 39 1 68 71 1 0 0 SMALL GASTEIGER @ATOM 1 F1 5.8230 3.9464 -1.9264 F 1 <1> -0.0414 2 O2 5.1511 3.4864 -0.7631 O.3 1 <1> -0.1814 3 C3 4.1902 2.4715 -1.0655 C.3 1 <1> 0.1560 4 C4 3.4792 2.0582 0.2008 C.2 1 <1> 0.1832 5 O5 3.7460 2.6005 1.2490 O.2 1 <1> -0.3331 6 C6 2.4351 0.9681 0.1590 C.3 1 <1> 0.1556 7 C7 2.7147 -0.1302 1.2018 C.3 1 <1> -0.0036 8 C8 1.3534 -0.5699 1.7719 C.3 1 <1> -0.0433 9 C9 0.2767 0.2718 1.0621 C.3 1 <1> -0.0260 10 C10 1.0390 1.5005 0.5319 C.3 1 <1> 0.0131 11 C11 0.1684 2.3322 -0.4283 C.3 1 <1> -0.0148 12 C12 -1.1650 2.7365 0.2277 C.3 1 <1> 0.0910 13 C13 -1.9272 1.5079 0.7579 C.3 1 <1> 0.1528 14 C14 -1.0566 0.6762 1.7180 C.3 1 <1> 0.0003 15 C15 -1.8221 -0.5512 2.2459 C.3 1 <1> -0.0431 16 C16 -3.1429 -0.1394 2.9224 C.3 1 <1> -0.0288 17 C17 -3.9894 0.7492 2.0428 C.2 1 <1> -0.0464 18 C18 -5.2695 0.5013 1.7339 C.2 1 <1> -0.0021 19 C19 -6.0135 1.3605 0.7859 C.2 1 <1> 0.1654 20 C20 -5.3138 2.5131 0.1758 C.2 1 <1> -0.0053 21 C21 -4.0338 2.7743 0.4745 C.2 1 <1> -0.0606 22 C22 -3.2478 1.9170 1.4373 C.3 1 <1> 0.0466 23 C23 -2.8375 2.8990 2.5310 C.3 1 <1> -0.0490 24 O24 -7.1884 1.1218 0.5111 O.2 1 <1> -0.3377 25 F25 -2.2980 0.7979 -0.3659 F 1 <1> -0.2377 26 O26 -0.9024 3.6303 1.3127 O.3 1 <1> -0.3886 27 C27 1.2887 2.4902 1.6663 C.3 1 <1> -0.0559 28 C28 3.5936 0.4240 2.3194 C.3 1 <1> -0.0591 29 O29 2.4670 0.4530 -1.1746 O.3 1 <1> -0.2828 30 C30 2.4660 -0.8872 -1.3366 C.2 1 <1> 0.2584 31 O31 1.4864 -1.5397 -1.0154 O.2 1 <1> -0.2961 32 C32 3.6771 -1.5787 -1.9153 C.3 1 <1> 0.0523 33 C33 3.4089 -3.0778 -2.0128 C.3 1 <1> -0.0485 34 C34 3.9643 -1.0218 -3.3068 C.3 1 <1> -0.0485 35 H35 3.2099 -0.9753 0.7281 H 1 <1> 0.0333 36 H36 -1.7824 3.2508 -0.5058 H 1 <1> 0.0626 37 H37 3.4490 2.8603 -1.7792 H 1 <1> 0.0720 38 H38 4.6969 1.5933 -1.4921 H 1 <1> 0.0720 39 H39 1.1785 -1.6368 1.5692 H 1 <1> 0.0272 40 H40 1.3117 -0.3822 2.8549 H 1 <1> 0.0272 41 H41 -0.0435 -0.3283 0.1976 H 1 <1> 0.0311 42 H42 0.7088 3.2482 -0.7089 H 1 <1> 0.0298 43 H43 -0.0532 1.7374 -1.3266 H 1 <1> 0.0298 44 H44 -0.8247 1.3036 2.5912 H 1 <1> 0.0336 45 H45 -2.0561 -1.2235 1.4073 H 1 <1> 0.0272 46 H46 -1.2017 -1.0772 2.9864 H 1 <1> 0.0272 47 H47 -3.7243 -1.0434 3.1561 H 1 <1> 0.0312 48 H48 -2.9167 0.4106 3.8477 H 1 <1> 0.0312 49 H49 -5.7728 -0.3500 2.1898 H 1 <1> 0.0744 50 H50 -5.8453 3.1564 -0.5240 H 1 <1> 0.0742 51 H51 -3.5463 3.6298 0.0093 H 1 <1> 0.0599 52 H52 -3.7379 3.2376 3.0645 H 1 <1> 0.0242 53 H53 -2.1628 2.4045 3.2453 H 1 <1> 0.0242 54 H54 -2.3370 3.7706 2.0841 H 1 <1> 0.0242 55 H55 -0.4323 4.3872 0.9831 H 1 <1> 0.2099 56 H56 1.9123 2.0067 2.4326 H 1 <1> 0.0236 57 H57 1.8158 3.3759 1.2821 H 1 <1> 0.0236 58 H58 0.3325 2.7902 2.1197 H 1 <1> 0.0236 59 H59 4.5604 0.7327 1.8950 H 1 <1> 0.0234 60 H60 3.1090 1.2978 2.7794 H 1 <1> 0.0234 61 H61 3.7675 -0.3518 3.0795 H 1 <1> 0.0234 62 H62 4.5526 -1.3968 -1.2747 H 1 <1> 0.0463 63 H63 4.2955 -3.5735 -2.4350 H 1 <1> 0.0243 64 H64 3.2110 -3.4893 -1.0121 H 1 <1> 0.0243 65 H65 2.5475 -3.2627 -2.6714 H 1 <1> 0.0243 66 H66 4.1564 0.0584 -3.2276 H 1 <1> 0.0243 67 H67 4.8520 -1.5132 -3.7316 H 1 <1> 0.0243 68 H68 3.0960 -1.1840 -3.9623 H 1 <1> 0.0243 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 7 35 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 6 1 12 10 11 1 13 11 12 1 14 12 36 1 15 12 13 1 16 13 14 1 17 14 9 1 18 14 15 1 19 15 16 1 20 16 17 1 21 17 18 2 22 18 19 1 23 19 20 1 24 20 21 2 25 21 22 1 26 22 13 1 27 22 17 1 28 22 23 1 29 19 24 2 30 13 25 1 31 12 26 1 32 10 27 1 33 7 28 1 34 6 29 1 35 29 30 1 36 30 31 2 37 30 32 1 38 32 33 1 39 32 34 1 40 3 37 1 41 3 38 1 42 8 39 1 43 8 40 1 44 9 41 1 45 11 42 1 46 11 43 1 47 14 44 1 48 15 45 1 49 15 46 1 50 16 47 1 51 16 48 1 52 18 49 1 53 20 50 1 54 21 51 1 55 23 52 1 56 23 53 1 57 23 54 1 58 26 55 1 59 27 56 1 60 27 57 1 61 27 58 1 62 28 59 1 63 28 60 1 64 28 61 1 65 32 62 1 66 33 63 1 67 33 64 1 68 33 65 1 69 34 66 1 70 34 67 1 71 34 68 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 19 20 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:25 2004 @MOLECULE 19 20 1 35 36 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -3.0808 2.2726 -2.3417 N.pl3 1 <1> -0.3080 2 C2 -2.7231 2.7755 -1.0684 C.ar 1 <1> 0.0512 3 C3 -1.3313 2.9267 -1.0597 C.ar 1 <1> -0.0049 4 C4 -0.8726 2.4875 -2.3966 C.2 1 <1> -0.0295 5 C5 -1.9570 2.1183 -3.0919 C.2 1 <1> 0.0055 6 C6 0.5552 2.4603 -2.8870 C.3 1 <1> 0.0078 7 C7 1.2899 1.2811 -2.2511 C.3 1 <1> 0.1392 8 N8 2.7018 1.3054 -2.6596 N.am 1 <1> -0.2848 9 C9 3.6595 1.3671 -1.7388 C.2 1 <1> 0.1811 10 O10 4.8414 1.3615 -2.0795 O.2 1 <1> -0.3422 11 C11 0.6562 -0.0116 -2.7068 C.2 1 <1> 0.2801 12 O12 0.7252 -0.3450 -3.8783 O.2 1 <1> -0.2939 13 O13 0.0134 -0.7984 -1.8178 O.3 1 <1> -0.3016 14 C14 -0.5872 -2.0035 -2.2992 C.3 1 <1> 0.0539 15 C15 -1.2273 -2.7534 -1.1345 C.3 1 <1> -0.0424 16 C16 -0.6871 3.4128 0.0842 C.ar 1 <1> -0.0605 17 C17 -1.4346 3.7478 1.2195 C.ar 1 <1> -0.0689 18 C18 -2.8264 3.5966 1.2109 C.ar 1 <1> -0.0673 19 C19 -3.4706 3.1104 0.0670 C.ar 1 <1> -0.0419 20 H20 -4.0394 2.0577 -2.6511 H 1 <1> 0.1869 21 H21 -1.9407 1.7464 -4.1153 H 1 <1> 0.0718 22 H22 0.5718 2.3422 -3.9805 H 1 <1> 0.0339 23 H23 1.0651 3.3926 -2.6027 H 1 <1> 0.0339 24 H24 1.2171 1.3428 -1.1553 H 1 <1> 0.0728 25 H25 2.9422 1.2755 -3.6298 H 1 <1> 0.1798 26 H26 3.3973 1.4226 -0.6833 H 1 <1> 0.1312 27 H27 -1.3654 -1.7630 -3.0384 H 1 <1> 0.0544 28 H28 0.1797 -2.6453 -2.7573 H 1 <1> 0.0544 29 H29 -1.6866 -3.6784 -1.5133 H 1 <1> 0.0250 30 H30 -0.4611 -3.0131 -0.3892 H 1 <1> 0.0250 31 H31 -2.0063 -2.1308 -0.6703 H 1 <1> 0.0250 32 H32 0.3905 3.5298 0.0909 H 1 <1> 0.0581 33 H33 -0.9358 4.1243 2.1052 H 1 <1> 0.0575 34 H34 -3.4052 3.8560 2.0900 H 1 <1> 0.0576 35 H35 -4.5482 2.9932 0.0604 H 1 <1> 0.0599 @BOND 1 1 2 1 2 2 3 ar 3 3 4 1 4 4 5 2 5 5 1 1 6 4 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 7 11 1 12 11 12 2 13 11 13 1 14 13 14 1 15 14 15 1 16 3 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 2 ar 21 1 20 1 22 5 21 1 23 6 22 1 24 6 23 1 25 7 24 1 26 8 25 1 27 9 26 1 28 14 27 1 29 14 28 1 30 15 29 1 31 15 30 1 32 15 31 1 33 16 32 1 34 17 33 1 35 18 34 1 36 19 35 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 32 35 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:25 2004 @MOLECULE 32 35 1 62 65 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -2.8640 4.2002 2.1749 F 1 <1> -0.0414 2 O2 -2.2667 3.3656 1.1935 O.3 1 <1> -0.1814 3 C3 -2.5209 1.9804 1.4417 C.3 1 <1> 0.1560 4 C4 -1.8236 1.1452 0.3947 C.2 1 <1> 0.1829 5 O5 -1.1581 1.6811 -0.4621 O.2 1 <1> -0.3331 6 C6 -1.9567 -0.3588 0.4169 C.3 1 <1> 0.1531 7 C7 -2.4911 -0.9044 -0.9204 C.3 1 <1> -0.0126 8 C8 -1.2784 -1.4287 -1.7116 C.3 1 <1> -0.0460 9 C9 -0.0330 -1.1903 -0.8377 C.3 1 <1> -0.0289 10 C10 -0.5916 -1.0501 0.5907 C.3 1 <1> 0.0126 11 C11 0.4875 -0.5544 1.5712 C.3 1 <1> -0.0176 12 C12 1.7344 -1.4576 1.5403 C.3 1 <1> 0.0600 13 C13 2.2929 -1.5978 0.1120 C.3 1 <1> 0.0009 14 C14 1.2138 -2.0936 -0.8685 C.3 1 <1> -0.0310 15 C15 1.7761 -2.2324 -2.2953 C.3 1 <1> -0.0457 16 C16 3.0081 -3.1560 -2.3247 C.3 1 <1> -0.0290 17 C17 4.0561 -2.7525 -1.3153 C.2 1 <1> -0.0492 18 C18 5.3411 -2.5226 -1.6174 C.2 1 <1> -0.0022 19 C19 6.2971 -2.0336 -0.5988 C.2 1 <1> 0.1654 20 C20 5.8041 -1.7997 0.7769 C.2 1 <1> -0.0054 21 C21 4.5223 -2.0244 1.0964 C.2 1 <1> -0.0633 22 C22 3.5240 -2.5231 0.0792 C.3 1 <1> 0.0155 23 C23 3.0393 -3.8409 0.6767 C.3 1 <1> -0.0517 24 O24 7.4743 -1.8264 -0.8890 O.2 1 <1> -0.3377 25 O25 2.7420 -0.8960 2.3854 O.3 1 <1> -0.3914 26 C26 -0.9230 -2.4267 1.1597 C.3 1 <1> -0.0559 27 O27 -2.8416 -0.6528 1.5010 O.3 1 <1> -0.2833 28 C28 -4.1552 -0.3887 1.3364 C.2 1 <1> 0.2556 29 O29 -4.5946 -0.1495 0.2236 O.2 1 <1> -0.2964 30 C30 -5.0808 -0.3892 2.5294 C.3 1 <1> 0.0437 31 C31 -6.5080 -0.1112 2.0662 C.3 1 <1> -0.0511 32 H32 1.4711 -2.4429 1.9192 H 1 <1> 0.0596 33 H33 -2.1354 1.7023 2.4337 H 1 <1> 0.0720 34 H34 -3.6021 1.7847 1.3911 H 1 <1> 0.0720 35 H35 -3.1978 -1.7285 -0.7435 H 1 <1> 0.0300 36 H36 -2.9837 -0.1040 -1.4919 H 1 <1> 0.0300 37 H37 -1.3864 -2.5050 -1.9110 H 1 <1> 0.0269 38 H38 -1.1723 -0.8805 -2.6593 H 1 <1> 0.0269 39 H39 0.3613 -0.2110 -1.1467 H 1 <1> 0.0310 40 H40 0.7911 0.4657 1.2933 H 1 <1> 0.0297 41 H41 0.0808 -0.5594 2.5932 H 1 <1> 0.0297 42 H42 2.6275 -0.6043 -0.2210 H 1 <1> 0.0340 43 H43 0.9069 -3.1008 -0.5503 H 1 <1> 0.0308 44 H44 1.0044 -2.6615 -2.9512 H 1 <1> 0.0271 45 H45 2.0757 -1.2415 -2.6672 H 1 <1> 0.0271 46 H46 2.6918 -4.1846 -2.0971 H 1 <1> 0.0312 47 H47 3.4634 -3.1163 -3.3252 H 1 <1> 0.0312 48 H48 5.6895 -2.6993 -2.6339 H 1 <1> 0.0744 49 H49 6.4926 -1.4400 1.5401 H 1 <1> 0.0742 50 H50 4.1915 -1.8423 2.1178 H 1 <1> 0.0598 51 H51 3.8732 -4.5581 0.6859 H 1 <1> 0.0241 52 H52 2.6937 -3.6803 1.7085 H 1 <1> 0.0241 53 H53 2.2210 -4.2509 0.0666 H 1 <1> 0.0241 54 H54 2.3951 -0.8106 3.2656 H 1 <1> 0.2098 55 H55 -1.6981 -2.8952 0.5354 H 1 <1> 0.0236 56 H56 -0.0249 -3.0618 1.1523 H 1 <1> 0.0236 57 H57 -1.3030 -2.3264 2.1871 H 1 <1> 0.0236 58 H58 -5.0519 -1.3715 3.0235 H 1 <1> 0.0430 59 H59 -4.7771 0.3959 3.2375 H 1 <1> 0.0430 60 H60 -7.1752 -0.1133 2.9408 H 1 <1> 0.0240 61 H61 -6.5592 0.8737 1.5791 H 1 <1> 0.0240 62 H62 -6.8340 -0.8936 1.3652 H 1 <1> 0.0240 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 6 1 11 10 11 1 12 11 12 1 13 12 32 1 14 12 13 1 15 13 14 1 16 14 9 1 17 14 15 1 18 15 16 1 19 16 17 1 20 17 18 2 21 18 19 1 22 19 20 1 23 20 21 2 24 21 22 1 25 22 13 1 26 22 17 1 27 22 23 1 28 19 24 2 29 12 25 1 30 10 26 1 31 6 27 1 32 27 28 1 33 28 29 2 34 28 30 1 35 30 31 1 36 3 33 1 37 3 34 1 38 7 35 1 39 7 36 1 40 8 37 1 41 8 38 1 42 9 39 1 43 11 40 1 44 11 41 1 45 13 42 1 46 14 43 1 47 15 44 1 48 15 45 1 49 16 46 1 50 16 47 1 51 18 48 1 52 20 49 1 53 21 50 1 54 23 51 1 55 23 52 1 56 23 53 1 57 25 54 1 58 26 55 1 59 26 56 1 60 26 57 1 61 30 58 1 62 30 59 1 63 31 60 1 64 31 61 1 65 31 62 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 33 36 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:25 2004 @MOLECULE 33 36 1 65 68 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -2.8652 4.1996 2.1749 F 1 <1> -0.0414 2 O2 -2.2677 3.3651 1.1936 O.3 1 <1> -0.1814 3 C3 -2.5216 1.9799 1.4417 C.3 1 <1> 0.1560 4 C4 -1.8240 1.1448 0.3947 C.2 1 <1> 0.1829 5 O5 -1.1587 1.6809 -0.4621 O.2 1 <1> -0.3331 6 C6 -1.9568 -0.3592 0.4169 C.3 1 <1> 0.1531 7 C7 -2.4911 -0.9049 -0.9204 C.3 1 <1> -0.0126 8 C8 -1.2782 -1.4289 -1.7116 C.3 1 <1> -0.0460 9 C9 -0.0329 -1.1903 -0.8376 C.3 1 <1> -0.0289 10 C10 -0.5916 -1.0502 0.5907 C.3 1 <1> 0.0126 11 C11 0.4873 -0.5542 1.5713 C.3 1 <1> -0.0176 12 C12 1.7345 -1.4572 1.5404 C.3 1 <1> 0.0600 13 C13 2.2931 -1.5972 0.1121 C.3 1 <1> 0.0009 14 C14 1.2142 -2.0932 -0.8685 C.3 1 <1> -0.0310 15 C15 1.7765 -2.2320 -2.2953 C.3 1 <1> -0.0457 16 C16 3.0087 -3.1552 -2.3246 C.3 1 <1> -0.0290 17 C17 4.0565 -2.7515 -1.3151 C.2 1 <1> -0.0492 18 C18 5.3416 -2.5213 -1.6172 C.2 1 <1> -0.0022 19 C19 6.2974 -2.0321 -0.5986 C.2 1 <1> 0.1654 20 C20 5.8043 -1.7983 0.7771 C.2 1 <1> -0.0054 21 C21 4.5225 -2.0233 1.0966 C.2 1 <1> -0.0633 22 C22 3.5244 -2.5223 0.0793 C.3 1 <1> 0.0155 23 C23 3.0399 -3.8402 0.6768 C.3 1 <1> -0.0517 24 O24 7.4745 -1.8247 -0.8887 O.2 1 <1> -0.3377 25 O25 2.7419 -0.8954 2.3855 O.3 1 <1> -0.3914 26 C26 -0.9226 -2.4269 1.1597 C.3 1 <1> -0.0559 27 O27 -2.8417 -0.6534 1.5010 O.3 1 <1> -0.2831 28 C28 -4.1554 -0.3896 1.3363 C.2 1 <1> 0.2584 29 O29 -4.5948 -0.1507 0.2235 O.2 1 <1> -0.2961 30 C30 -5.0809 -0.3900 2.5294 C.3 1 <1> 0.0523 31 C31 -6.5077 -0.1098 2.0664 C.3 1 <1> -0.0485 32 C32 -5.0268 -1.7525 3.2146 C.3 1 <1> -0.0485 33 H33 1.4714 -2.4426 1.9193 H 1 <1> 0.0596 34 H34 -2.1361 1.7019 2.4337 H 1 <1> 0.0720 35 H35 -3.6028 1.7839 1.3910 H 1 <1> 0.0720 36 H36 -3.1976 -1.7292 -0.7435 H 1 <1> 0.0300 37 H37 -2.9839 -0.1046 -1.4919 H 1 <1> 0.0300 38 H38 -1.3859 -2.5052 -1.9111 H 1 <1> 0.0269 39 H39 -1.1721 -0.8806 -2.6593 H 1 <1> 0.0269 40 H40 0.3611 -0.2109 -1.1466 H 1 <1> 0.0310 41 H41 0.7906 0.4659 1.2934 H 1 <1> 0.0297 42 H42 0.0806 -0.5593 2.5933 H 1 <1> 0.0297 43 H43 2.6275 -0.6036 -0.2209 H 1 <1> 0.0340 44 H44 0.9075 -3.1005 -0.5503 H 1 <1> 0.0308 45 H45 1.0049 -2.6614 -2.9512 H 1 <1> 0.0271 46 H46 2.0759 -1.2411 -2.6673 H 1 <1> 0.0271 47 H47 2.6927 -4.1839 -2.0971 H 1 <1> 0.0312 48 H48 3.4641 -3.1154 -3.3251 H 1 <1> 0.0312 49 H49 5.6900 -2.6979 -2.6337 H 1 <1> 0.0744 50 H50 6.4927 -1.4384 1.5403 H 1 <1> 0.0742 51 H51 4.1916 -1.8413 2.1180 H 1 <1> 0.0598 52 H52 3.8740 -4.5573 0.6860 H 1 <1> 0.0241 53 H53 2.6942 -3.6796 1.7086 H 1 <1> 0.0241 54 H54 2.2217 -4.2503 0.0667 H 1 <1> 0.0241 55 H55 2.3949 -0.8101 3.2657 H 1 <1> 0.2098 56 H56 -1.6975 -2.8956 0.5353 H 1 <1> 0.0236 57 H57 -0.0243 -3.0617 1.1524 H 1 <1> 0.0236 58 H58 -1.3026 -2.3267 2.1870 H 1 <1> 0.0236 59 H59 -4.7636 0.3796 3.2484 H 1 <1> 0.0463 60 H60 -7.1749 -0.1118 2.9409 H 1 <1> 0.0243 61 H61 -6.5576 0.8756 1.5802 H 1 <1> 0.0243 62 H62 -6.8346 -0.8912 1.3647 H 1 <1> 0.0243 63 H63 -3.9957 -1.9465 3.5450 H 1 <1> 0.0243 64 H64 -5.6909 -1.7580 4.0915 H 1 <1> 0.0243 65 H65 -5.3308 -2.5396 2.5089 H 1 <1> 0.0243 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 6 1 11 10 11 1 12 11 12 1 13 12 33 1 14 12 13 1 15 13 14 1 16 14 9 1 17 14 15 1 18 15 16 1 19 16 17 1 20 17 18 2 21 18 19 1 22 19 20 1 23 20 21 2 24 21 22 1 25 22 13 1 26 22 17 1 27 22 23 1 28 19 24 2 29 12 25 1 30 10 26 1 31 6 27 1 32 27 28 1 33 28 29 2 34 28 30 1 35 30 31 1 36 30 32 1 37 3 34 1 38 3 35 1 39 7 36 1 40 7 37 1 41 8 38 1 42 8 39 1 43 9 40 1 44 11 41 1 45 11 42 1 46 13 43 1 47 14 44 1 48 15 45 1 49 15 46 1 50 16 47 1 51 16 48 1 52 18 49 1 53 20 50 1 54 21 51 1 55 23 52 1 56 23 53 1 57 23 54 1 58 25 55 1 59 26 56 1 60 26 57 1 61 26 58 1 62 30 59 1 63 31 60 1 64 31 61 1 65 31 62 1 66 32 63 1 67 32 64 1 68 32 65 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 28 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:25 2004 @MOLECULE 26 28 1 56 58 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -2.1834 0.0706 0.1103 S.3 1 <1> -0.1572 2 C2 -1.6065 1.7940 0.2065 C.3 1 <1> 0.0095 3 C3 -1.5585 2.2960 1.6616 C.3 1 <1> -0.0169 4 C4 -0.5100 3.4238 1.6413 C.3 1 <1> 0.0603 5 N5 0.4387 3.3127 2.7587 N.am 1 <1> -0.2856 6 C6 1.6578 3.0677 2.2869 C.2 1 <1> 0.2920 7 N7 1.7110 2.9869 0.9604 N.am 1 <1> -0.2065 8 C8 0.3696 3.1985 0.3975 C.3 1 <1> 0.0784 9 C9 -0.1632 1.9390 -0.3106 C.3 1 <1> -0.0149 10 N10 2.8853 2.7346 0.2029 N.3 1 <1> -0.2239 11 C11 3.3717 1.3776 0.4904 C.3 1 <1> 0.0416 12 C12 4.8636 1.2930 0.1715 C.3 1 <1> 0.0718 13 O13 5.5782 2.2289 0.9830 O.3 1 <1> -0.3902 14 C14 5.3670 -0.1204 0.4607 C.3 1 <1> -0.0138 15 C15 4.9911 -1.0596 -0.7004 C.3 1 <1> -0.0478 16 C16 5.5478 -2.4784 -0.4799 C.3 1 <1> -0.0527 17 C17 7.0694 -2.4560 -0.2437 C.3 1 <1> -0.0530 18 C18 7.4453 -1.5168 0.9175 C.3 1 <1> -0.0527 19 C19 6.8886 -0.0980 0.6969 C.3 1 <1> -0.0478 20 O20 2.6595 2.9266 3.0212 O.2 1 <1> -0.3285 21 C21 -3.6242 0.1174 -1.0007 C.3 1 <1> -0.0058 22 C22 -4.2197 -1.2845 -1.1219 C.3 1 <1> -0.0402 23 C23 -5.4079 -1.2520 -2.0821 C.3 1 <1> -0.0160 24 C24 -6.0139 -2.6315 -2.1799 C.2 1 <1> 0.0435 25 O25 -5.5581 -3.5467 -1.5143 O.co2 1 <1> -0.5464 26 O26 -7.0370 -2.8473 -2.9857 O.co2 1 <1> -0.5464 27 H27 -2.2727 2.4295 -0.3954 H 1 <1> 0.0413 28 H28 -2.5354 2.6923 1.9757 H 1 <1> 0.0298 29 H29 -1.2409 1.4955 2.3459 H 1 <1> 0.0298 30 H30 -0.9952 4.4107 1.6190 H 1 <1> 0.0566 31 H31 0.2033 3.4070 3.7260 H 1 <1> 0.1743 32 H32 0.3502 4.0520 -0.2961 H 1 <1> 0.0588 33 H33 -0.1630 2.0692 -1.4028 H 1 <1> 0.0299 34 H34 0.4280 1.0522 -0.0385 H 1 <1> 0.0299 35 H35 2.6644 2.8106 -0.8515 H 1 <1> 0.1447 36 H36 3.2215 1.1453 1.5550 H 1 <1> 0.0462 37 H37 2.8327 0.6484 -0.1323 H 1 <1> 0.0462 38 H38 5.0313 1.5167 -0.8923 H 1 <1> 0.0609 39 H39 6.5043 2.1708 0.7795 H 1 <1> 0.2098 40 H40 4.8923 -0.4892 1.3819 H 1 <1> 0.0326 41 H41 3.8957 -1.1246 -0.7762 H 1 <1> 0.0269 42 H42 5.4091 -0.6648 -1.6381 H 1 <1> 0.0269 43 H43 5.0663 -2.9255 0.4023 H 1 <1> 0.0265 44 H44 5.3439 -3.0920 -1.3698 H 1 <1> 0.0265 45 H45 7.4143 -3.4704 0.0050 H 1 <1> 0.0265 46 H46 7.5741 -2.1010 -1.1543 H 1 <1> 0.0265 47 H47 7.0272 -1.9116 1.8552 H 1 <1> 0.0265 48 H48 8.5407 -1.4518 0.9933 H 1 <1> 0.0265 49 H49 7.0925 0.5156 1.5867 H 1 <1> 0.0269 50 H50 7.3701 0.3490 -0.1853 H 1 <1> 0.0269 51 H51 -4.3885 0.7947 -0.5920 H 1 <1> 0.0376 52 H52 -3.3145 0.4601 -1.9990 H 1 <1> 0.0376 53 H53 -3.4627 -1.9786 -1.5157 H 1 <1> 0.0275 54 H54 -4.5675 -1.6285 -0.1367 H 1 <1> 0.0275 55 H55 -6.1709 -0.5537 -1.7078 H 1 <1> 0.0309 56 H56 -5.0714 -0.9393 -3.0816 H 1 <1> 0.0309 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 4 1 9 8 9 1 10 9 2 1 11 7 10 1 12 10 11 1 13 11 12 1 14 12 13 1 15 12 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 14 1 22 6 20 2 23 1 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 24 26 1 29 2 27 1 30 3 28 1 31 3 29 1 32 4 30 1 33 5 31 1 34 8 32 1 35 9 33 1 36 9 34 1 37 10 35 1 38 11 36 1 39 11 37 1 40 12 38 1 41 13 39 1 42 14 40 1 43 15 41 1 44 15 42 1 45 16 43 1 46 16 44 1 47 17 45 1 48 17 46 1 49 18 47 1 50 18 48 1 51 19 49 1 52 19 50 1 53 21 51 1 54 21 52 1 55 22 53 1 56 22 54 1 57 23 55 1 58 23 56 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 29 31 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:25 2004 @MOLECULE 29 31 1 56 58 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -2.1834 0.0706 0.1103 S.3 1 <1> -0.1572 2 C2 -1.6065 1.7940 0.2065 C.3 1 <1> 0.0095 3 C3 -1.5585 2.2960 1.6616 C.3 1 <1> -0.0169 4 C4 -0.5100 3.4238 1.6413 C.3 1 <1> 0.0603 5 N5 0.4387 3.3127 2.7587 N.am 1 <1> -0.2856 6 C6 1.6578 3.0677 2.2869 C.2 1 <1> 0.2920 7 N7 1.7110 2.9869 0.9604 N.am 1 <1> -0.2065 8 C8 0.3696 3.1985 0.3975 C.3 1 <1> 0.0784 9 C9 -0.1632 1.9390 -0.3106 C.3 1 <1> -0.0149 10 N10 2.8853 2.7346 0.2029 N.3 1 <1> -0.2239 11 C11 3.3717 1.3776 0.4904 C.3 1 <1> 0.0416 12 C12 4.8636 1.2930 0.1715 C.3 1 <1> 0.0718 13 O13 5.5782 2.2289 0.9830 O.3 1 <1> -0.3902 14 C14 5.3670 -0.1204 0.4607 C.3 1 <1> -0.0138 15 C15 4.9911 -1.0596 -0.7004 C.3 1 <1> -0.0478 16 C16 5.5478 -2.4784 -0.4799 C.3 1 <1> -0.0527 17 C17 7.0694 -2.4560 -0.2437 C.3 1 <1> -0.0530 18 C18 7.4453 -1.5168 0.9175 C.3 1 <1> -0.0527 19 C19 6.8886 -0.0980 0.6969 C.3 1 <1> -0.0478 20 O20 2.6595 2.9266 3.0212 O.2 1 <1> -0.3285 21 C21 -3.6242 0.1174 -1.0007 C.3 1 <1> -0.0058 22 C22 -4.2197 -1.2845 -1.1219 C.3 1 <1> -0.0402 23 C23 -5.4079 -1.2520 -2.0821 C.3 1 <1> -0.0160 24 C24 -6.0139 -2.6315 -2.1799 C.2 1 <1> 0.0435 25 O25 -5.5581 -3.5467 -1.5143 O.co2 1 <1> -0.5464 26 O26 -7.0370 -2.8473 -2.9857 O.co2 1 <1> -0.5464 27 H27 -0.9888 4.4002 1.6081 H 1 <1> 0.0566 28 H28 0.3363 4.0611 -0.2646 H 1 <1> 0.0588 29 H29 5.0238 1.5273 -0.8788 H 1 <1> 0.0609 30 H30 -2.2727 2.4295 -0.3954 H 1 <1> 0.0413 31 H31 -2.5354 2.6923 1.9757 H 1 <1> 0.0298 32 H32 -1.2409 1.4955 2.3459 H 1 <1> 0.0298 33 H33 0.2033 3.4070 3.7260 H 1 <1> 0.1743 34 H34 -0.1630 2.0692 -1.4028 H 1 <1> 0.0299 35 H35 0.4280 1.0522 -0.0385 H 1 <1> 0.0299 36 H36 2.6644 2.8106 -0.8515 H 1 <1> 0.1447 37 H37 3.2215 1.1453 1.5550 H 1 <1> 0.0462 38 H38 2.8327 0.6484 -0.1323 H 1 <1> 0.0462 39 H39 6.5043 2.1708 0.7795 H 1 <1> 0.2098 40 H40 4.8923 -0.4892 1.3819 H 1 <1> 0.0326 41 H41 3.8957 -1.1246 -0.7762 H 1 <1> 0.0269 42 H42 5.4091 -0.6648 -1.6381 H 1 <1> 0.0269 43 H43 5.0663 -2.9255 0.4023 H 1 <1> 0.0265 44 H44 5.3439 -3.0920 -1.3698 H 1 <1> 0.0265 45 H45 7.4143 -3.4704 0.0050 H 1 <1> 0.0265 46 H46 7.5741 -2.1010 -1.1543 H 1 <1> 0.0265 47 H47 7.0272 -1.9116 1.8552 H 1 <1> 0.0265 48 H48 8.5407 -1.4518 0.9933 H 1 <1> 0.0265 49 H49 7.0925 0.5156 1.5867 H 1 <1> 0.0269 50 H50 7.3701 0.3490 -0.1853 H 1 <1> 0.0269 51 H51 -4.3885 0.7947 -0.5920 H 1 <1> 0.0376 52 H52 -3.3145 0.4601 -1.9990 H 1 <1> 0.0376 53 H53 -3.4627 -1.9786 -1.5157 H 1 <1> 0.0275 54 H54 -4.5675 -1.6285 -0.1367 H 1 <1> 0.0275 55 H55 -6.1709 -0.5537 -1.7078 H 1 <1> 0.0309 56 H56 -5.0714 -0.9393 -3.0816 H 1 <1> 0.0309 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 27 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 28 1 10 8 4 1 11 8 9 1 12 9 2 1 13 7 10 1 14 10 11 1 15 11 12 1 16 12 29 1 17 12 13 1 18 12 14 1 19 14 15 1 20 15 16 1 21 16 17 1 22 17 18 1 23 18 19 1 24 19 14 1 25 6 20 2 26 1 21 1 27 21 22 1 28 22 23 1 29 23 24 1 30 24 25 1 31 24 26 1 32 2 30 1 33 3 31 1 34 3 32 1 35 5 33 1 36 9 34 1 37 9 35 1 38 10 36 1 39 11 37 1 40 11 38 1 41 13 39 1 42 14 40 1 43 15 41 1 44 15 42 1 45 16 43 1 46 16 44 1 47 17 45 1 48 17 46 1 49 18 47 1 50 18 48 1 51 19 49 1 52 19 50 1 53 21 51 1 54 21 52 1 55 22 53 1 56 22 54 1 57 23 55 1 58 23 56 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 33 34 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:25 2004 @MOLECULE 33 34 1 80 81 1 0 0 SMALL GASTEIGER @ATOM 1 S1 1.6379 -2.1652 -1.4157 S.3 1 <1> -0.1553 2 C2 0.5193 -2.7335 -0.0291 C.3 1 <1> 0.1525 3 C3 -0.9186 -2.8216 -0.5383 C.3 1 <1> 0.0306 4 C4 -1.8363 -3.2628 0.6010 C.3 1 <1> -0.0442 5 C5 -3.2739 -3.3529 0.0913 C.3 1 <1> -0.0527 6 C6 -4.1920 -3.7915 1.2313 C.3 1 <1> -0.0531 7 C7 -5.6292 -3.8843 0.7208 C.3 1 <1> -0.0531 8 C8 -6.5477 -4.3202 1.8615 C.3 1 <1> -0.0531 9 C9 -7.9846 -4.4156 1.3504 C.3 1 <1> -0.0533 10 C10 -8.9035 -4.8488 2.4917 C.3 1 <1> -0.0559 11 C11 -10.3379 -4.9470 1.9806 C.3 1 <1> -0.0653 12 C12 3.4140 -2.1829 -0.8308 C.3 1 <1> 0.1620 13 C13 4.3177 -1.6259 -1.9298 C.3 1 <1> 0.1080 14 C14 5.7536 -1.6550 -1.4635 C.2 1 <1> 0.2031 15 O15 6.0306 -2.1049 -0.3528 O.2 1 <1> -0.3382 16 N16 6.7189 -1.1941 -2.2539 N.am 1 <1> -0.2918 17 C17 8.1107 -1.1768 -1.7809 C.3 1 <1> 0.0667 18 C18 8.8304 0.0403 -2.3602 C.3 1 <1> -0.0009 19 C19 8.2650 1.2987 -1.7464 C.ar 1 <1> -0.0449 20 C20 7.3353 2.0674 -2.4569 C.ar 1 <1> -0.0582 21 C21 6.8111 3.2342 -1.8878 C.ar 1 <1> -0.0586 22 C22 7.2166 3.6323 -0.6083 C.ar 1 <1> -0.0504 23 C23 8.1463 2.8635 0.1021 C.ar 1 <1> -0.0586 24 C24 8.6705 1.6968 -0.4670 C.ar 1 <1> -0.0582 25 C25 6.6512 4.8907 0.0055 C.3 1 <1> -0.0397 26 C26 8.8108 -2.4368 -2.2306 C.ar 1 <1> -0.0225 27 C27 8.7536 -2.8282 -3.5736 C.ar 1 <1> -0.0564 28 C28 9.4027 -3.9965 -3.9905 C.ar 1 <1> -0.0614 29 C29 10.1091 -4.7733 -3.0644 C.ar 1 <1> -0.0617 30 C30 10.1664 -4.3819 -1.7215 C.ar 1 <1> -0.0614 31 C31 9.5172 -3.2136 -1.3046 C.ar 1 <1> -0.0564 32 C32 1.1666 -0.4286 -1.9247 C.3 1 <1> 0.1436 33 C33 1.4517 -3.3157 -2.8781 C.3 1 <1> 0.1436 34 H34 0.8345 -3.7275 0.3209 H 1 <1> 0.1361 35 H35 0.5593 -2.0134 0.8014 H 1 <1> 0.1361 36 H36 -1.2476 -1.8359 -0.8990 H 1 <1> 0.0359 37 H37 -0.9816 -3.5590 -1.3521 H 1 <1> 0.0359 38 H38 -1.5261 -4.2522 0.9680 H 1 <1> 0.0268 39 H39 -1.7941 -2.5291 1.4194 H 1 <1> 0.0268 40 H40 -3.6032 -2.3683 -0.2722 H 1 <1> 0.0265 41 H41 -3.3362 -4.0925 -0.7205 H 1 <1> 0.0265 42 H42 -3.8812 -4.7796 1.6014 H 1 <1> 0.0265 43 H43 -4.1510 -3.0553 2.0476 H 1 <1> 0.0265 44 H44 -5.9590 -2.9011 0.3541 H 1 <1> 0.0265 45 H45 -5.6903 -4.6264 -0.0888 H 1 <1> 0.0265 46 H46 -6.2364 -5.3070 2.2348 H 1 <1> 0.0265 47 H47 -6.5077 -3.5816 2.6756 H 1 <1> 0.0265 48 H48 -8.3149 -3.4337 0.9806 H 1 <1> 0.0265 49 H49 -8.0446 -5.1601 0.5429 H 1 <1> 0.0265 50 H50 -8.5915 -5.8341 2.8682 H 1 <1> 0.0263 51 H51 -8.8648 -4.1076 3.3035 H 1 <1> 0.0263 52 H52 -10.9923 -5.2592 2.8079 H 1 <1> 0.0230 53 H53 -10.6720 -3.9667 1.6100 H 1 <1> 0.0230 54 H54 -10.3987 -5.6932 1.1747 H 1 <1> 0.0230 55 H55 3.5173 -1.5558 0.0670 H 1 <1> 0.1368 56 H56 3.7222 -3.2144 -0.6052 H 1 <1> 0.1368 57 H57 4.2253 -2.2417 -2.8365 H 1 <1> 0.0471 58 H58 4.0367 -0.5860 -2.1525 H 1 <1> 0.0471 59 H59 6.4979 -0.8593 -3.1699 H 1 <1> 0.1793 60 H60 8.1311 -1.1347 -0.6819 H 1 <1> 0.0604 61 H61 9.9044 -0.0167 -2.1297 H 1 <1> 0.0339 62 H62 8.6821 0.0778 -3.4495 H 1 <1> 0.0339 63 H63 7.0213 1.7592 -3.4476 H 1 <1> 0.0620 64 H64 6.0912 3.8294 -2.4379 H 1 <1> 0.0620 65 H65 8.4603 3.1716 1.0928 H 1 <1> 0.0620 66 H66 9.3904 1.1016 0.0830 H 1 <1> 0.0620 67 H67 5.9444 5.3482 -0.7025 H 1 <1> 0.0278 68 H68 6.1184 4.6473 0.9365 H 1 <1> 0.0278 69 H69 7.4624 5.6040 0.2131 H 1 <1> 0.0278 70 H70 8.2067 -2.2267 -4.2906 H 1 <1> 0.0621 71 H71 9.3583 -4.2996 -5.0303 H 1 <1> 0.0618 72 H72 10.6117 -5.6779 -3.3872 H 1 <1> 0.0618 73 H73 10.7134 -4.9834 -1.0045 H 1 <1> 0.0618 74 H74 9.5615 -2.9105 -0.2648 H 1 <1> 0.0621 75 H75 0.1213 -0.4270 -2.2671 H 1 <1> 0.1324 76 H76 1.2635 0.2530 -1.0669 H 1 <1> 0.1324 77 H77 1.8135 -0.0903 -2.7475 H 1 <1> 0.1324 78 H78 1.7307 -4.3342 -2.5703 H 1 <1> 0.1324 79 H79 0.4069 -3.3191 -3.2221 H 1 <1> 0.1324 80 H80 2.1145 -2.9943 -3.6950 H 1 <1> 0.1324 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 1 12 1 12 12 13 1 13 13 14 1 14 14 15 2 15 14 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 19 20 ar 20 20 21 ar 21 21 22 ar 22 22 23 ar 23 23 24 ar 24 24 19 ar 25 22 25 1 26 17 26 1 27 26 27 ar 28 27 28 ar 29 28 29 ar 30 29 30 ar 31 30 31 ar 32 31 26 ar 33 1 32 1 34 1 33 1 35 2 34 1 36 2 35 1 37 3 36 1 38 3 37 1 39 4 38 1 40 4 39 1 41 5 40 1 42 5 41 1 43 6 42 1 44 6 43 1 45 7 44 1 46 7 45 1 47 8 46 1 48 8 47 1 49 9 48 1 50 9 49 1 51 10 50 1 52 10 51 1 53 11 52 1 54 11 53 1 55 11 54 1 56 12 55 1 57 12 56 1 58 13 57 1 59 13 58 1 60 16 59 1 61 17 60 1 62 18 61 1 63 18 62 1 64 20 63 1 65 21 64 1 66 23 65 1 67 24 66 1 68 25 67 1 69 25 68 1 70 25 69 1 71 27 70 1 72 28 71 1 73 29 72 1 74 30 73 1 75 31 74 1 76 32 75 1 77 32 76 1 78 32 77 1 79 33 78 1 80 33 79 1 81 33 80 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 19 20 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:25 2004 @MOLECULE 19 20 1 45 46 1 0 0 SMALL GASTEIGER @ATOM 1 S1 3.0718 1.6809 -1.3192 S.3 1 <1> 0.3426 2 O2 3.4668 0.1244 -1.0395 O.3 1 <1> 0.3715 3 S3 2.1766 -0.7690 -0.5989 S.3 1 <1> 0.3426 4 C4 0.7216 -0.4041 -1.7155 C.3 1 <1> 0.2163 5 N5 0.4190 1.0334 -1.7698 N.4 1 <1> 0.3417 6 C6 1.5251 1.7982 -2.3636 C.3 1 <1> 0.2163 7 C7 -0.8027 1.2454 -2.5592 C.3 1 <1> 0.0105 8 C8 -1.9922 0.7078 -1.8001 C.ar 1 <1> 0.0066 9 C9 -2.3919 1.3153 -0.6038 C.ar 1 <1> -0.0200 10 C10 -3.4947 0.8168 0.1000 C.ar 1 <1> 0.0687 11 C11 -4.1977 -0.2892 -0.3925 C.ar 1 <1> -0.0282 12 C12 -3.7980 -0.8967 -1.5888 C.ar 1 <1> -0.0522 13 C13 -2.6952 -0.3982 -2.2926 C.ar 1 <1> -0.0464 14 O14 -3.8859 1.4113 1.2707 O.3 1 <1> -0.3630 15 C15 -5.0288 0.8784 1.9450 C.3 1 <1> 0.0315 16 C16 2.6019 -2.5883 -0.6768 C.3 1 <1> 0.1905 17 C17 1.7248 -0.4061 1.1791 C.3 1 <1> 0.1905 18 C18 4.4870 2.5555 -2.1732 C.3 1 <1> 0.1905 19 C19 2.8169 2.5765 0.3025 C.3 1 <1> 0.1905 20 H20 0.9526 -0.7466 -2.7349 H 1 <1> 0.1742 21 H21 -0.1670 -0.9295 -1.3357 H 1 <1> 0.1742 22 H22 0.2536 1.3693 -0.8339 H 1 <1> 0.2194 23 H23 1.7498 1.3980 -3.3632 H 1 <1> 0.1742 24 H24 1.2368 2.8570 -2.4396 H 1 <1> 0.1742 25 H25 -0.9502 2.3209 -2.7367 H 1 <1> 0.0877 26 H26 -0.7234 0.7143 -3.5192 H 1 <1> 0.0877 27 H27 -1.8475 2.1716 -0.2225 H 1 <1> 0.0683 28 H28 -5.0516 -0.6752 0.1525 H 1 <1> 0.0678 29 H29 -4.3424 -1.7530 -1.9701 H 1 <1> 0.0656 30 H30 -2.3856 -0.8686 -3.2189 H 1 <1> 0.0660 31 H31 -5.2094 1.4621 2.8597 H 1 <1> 0.0490 32 H32 -5.9137 0.9477 1.2954 H 1 <1> 0.0490 33 H33 -4.8466 -0.1709 2.2200 H 1 <1> 0.0490 34 H34 1.7212 -3.1751 -0.3768 H 1 <1> 0.1078 35 H35 2.8831 -2.8641 -1.7038 H 1 <1> 0.1078 36 H36 3.4310 -2.8095 0.0113 H 1 <1> 0.1078 37 H37 0.8537 -1.0166 1.4590 H 1 <1> 0.1078 38 H38 2.5671 -0.6599 1.8395 H 1 <1> 0.1078 39 H39 1.4676 0.6575 1.2912 H 1 <1> 0.1078 40 H40 4.2038 3.6029 -2.3540 H 1 <1> 0.1078 41 H41 5.3825 2.5317 -1.5349 H 1 <1> 0.1078 42 H42 4.7005 2.0707 -3.1372 H 1 <1> 0.1078 43 H43 2.5514 3.6237 0.0954 H 1 <1> 0.1078 44 H44 1.9992 2.1047 0.8671 H 1 <1> 0.1078 45 H45 3.7439 2.5523 0.8941 H 1 <1> 0.1078 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 5 7 1 8 7 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 8 ar 15 10 14 1 16 14 15 1 17 3 16 1 18 3 17 1 19 1 18 1 20 1 19 1 21 4 20 1 22 4 21 1 23 5 22 1 24 6 23 1 25 6 24 1 26 7 25 1 27 7 26 1 28 9 27 1 29 11 28 1 30 12 29 1 31 13 30 1 32 15 31 1 33 15 32 1 34 15 33 1 35 16 34 1 36 16 35 1 37 16 36 1 38 17 37 1 39 17 38 1 40 17 39 1 41 18 40 1 42 18 41 1 43 18 42 1 44 19 43 1 45 19 44 1 46 19 45 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 17 18 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:25 2004 @MOLECULE 17 18 1 32 33 1 0 0 SMALL GASTEIGER @ATOM 1 C1 1.7563 -1.1846 1.5823 C.3 1 <1> -0.0381 2 C2 2.0358 -0.2155 0.1645 C.ar 1 <1> -0.0346 3 C3 3.3439 0.0219 -0.2744 C.ar 1 <1> -0.0451 4 C4 3.5688 0.8017 -1.4152 C.ar 1 <1> -0.0569 5 C5 2.4857 1.3440 -2.1171 C.ar 1 <1> -0.0591 6 C6 1.1776 1.1066 -1.6783 C.ar 1 <1> -0.0485 7 C7 0.9527 0.3269 -0.5375 C.ar 1 <1> 0.0156 8 C8 -0.4301 0.0759 -0.0735 C.2 1 <1> 0.1217 9 N9 -0.9902 -1.1064 -0.2493 N.2 1 <1> -0.2006 10 N10 -2.3458 -1.3356 0.2112 N.pl3 1 <1> -0.2030 11 C11 -3.0344 -0.3340 0.8214 C.2 1 <1> 0.2045 12 N12 -2.5072 0.8606 1.0144 N.2 1 <1> -0.2269 13 C13 -1.2031 1.1473 0.5937 C.2 1 <1> 0.1582 14 N14 -0.6765 2.3422 0.7870 N.2 1 <1> -0.2879 15 N15 -4.3048 -0.5705 1.2456 N.pl3 1 <1> -0.3208 16 C16 -2.9752 -2.6500 0.0184 C.3 1 <1> 0.0424 17 C17 4.6901 -0.6521 0.5979 C.3 1 <1> -0.0389 18 H18 2.7244 -1.5148 1.9869 H 1 <1> 0.0279 19 H19 1.2330 -0.5902 2.3457 H 1 <1> 0.0279 20 H20 1.1573 -2.0691 1.3200 H 1 <1> 0.0279 21 H21 4.5816 0.9856 -1.7550 H 1 <1> 0.0629 22 H22 2.6599 1.9478 -3.0004 H 1 <1> 0.0627 23 H23 0.3390 1.5265 -2.2218 H 1 <1> 0.0635 24 H24 0.2638 2.5344 0.4788 H 1 <1> 0.1696 25 H25 -4.8404 0.1770 1.7096 H 1 <1> 0.1664 26 H26 -4.7313 -1.4971 1.1029 H 1 <1> 0.1664 27 H27 -3.9943 -2.6232 0.4316 H 1 <1> 0.0531 28 H28 -3.0299 -2.8859 -1.0546 H 1 <1> 0.0531 29 H29 -2.3961 -3.4238 0.5435 H 1 <1> 0.0531 30 H30 4.3097 -1.2271 1.4550 H 1 <1> 0.0279 31 H31 5.2635 -1.3237 -0.0578 H 1 <1> 0.0279 32 H32 5.3393 0.1551 0.9680 H 1 <1> 0.0279 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 1 9 8 9 2 10 9 10 1 11 10 11 1 12 11 12 2 13 12 13 1 14 13 8 1 15 13 14 2 16 11 15 1 17 10 16 1 18 3 17 1 19 1 18 1 20 1 19 1 21 1 20 1 22 4 21 1 23 5 22 1 24 6 23 1 25 14 24 1 26 15 25 1 27 15 26 1 28 16 27 1 29 16 28 1 30 16 29 1 31 17 30 1 32 17 31 1 33 17 32 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 30 34 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:25 2004 @MOLECULE 30 34 1 51 55 1 0 0 SMALL GASTEIGER @ATOM 1 S1 3.7117 1.6789 -1.8771 S.3 1 <1> -0.1227 2 C2 1.9519 1.3085 -1.5969 C.3 1 <1> 0.0338 3 C3 1.7765 1.3808 -0.0989 C.2 1 <1> 0.0419 4 N4 2.8056 1.9616 0.5743 N.pl3 1 <1> -0.2867 5 C5 2.5305 1.9669 1.9062 C.2 1 <1> 0.0040 6 C6 1.3352 1.3970 2.1110 C.2 1 <1> -0.0400 7 C7 0.8329 1.0065 0.7748 C.2 1 <1> 0.0553 8 C8 -0.4512 0.3381 0.4667 C.2 1 <1> 0.2382 9 O9 -0.9354 0.4261 -0.6606 O.2 1 <1> -0.3282 10 N10 -1.0816 -0.3576 1.4088 N.am 1 <1> -0.2577 11 C11 -2.3355 -0.9512 1.1302 C.ar 1 <1> 0.0538 12 C12 -3.5133 -0.2160 1.3095 C.ar 1 <1> -0.0376 13 C13 -4.7539 -0.8033 1.0339 C.ar 1 <1> -0.0484 14 C14 -4.8167 -2.1258 0.5789 C.ar 1 <1> -0.0658 15 C15 -3.6388 -2.8610 0.3996 C.ar 1 <1> -0.0669 16 C16 -2.3982 -2.2737 0.6752 C.ar 1 <1> -0.0411 17 C17 -6.0243 -0.0104 1.2273 C.3 1 <1> -0.0049 18 C18 -6.3926 0.6739 -0.0674 C.ar 1 <1> -0.0436 19 C19 -5.8764 1.9419 -0.3604 C.ar 1 <1> -0.0583 20 C20 -6.2179 2.5764 -1.5608 C.ar 1 <1> -0.0615 21 C21 -7.0754 1.9429 -2.4681 C.ar 1 <1> -0.0617 22 C22 -7.5915 0.6749 -2.1751 C.ar 1 <1> -0.0615 23 C23 -7.2501 0.0404 -0.9747 C.ar 1 <1> -0.0583 24 C24 3.9363 2.4352 -0.2370 C.3 1 <1> 0.1173 25 C25 5.2363 1.9656 0.3709 C.ar 1 <1> 0.0135 26 C26 5.4809 0.5996 0.5559 C.ar 1 <1> 0.0214 27 N27 6.6340 0.1813 1.0953 N.ar 1 <1> -0.2893 28 C28 7.5881 1.0423 1.4748 C.ar 1 <1> 0.0152 29 C29 7.4083 2.4218 1.3181 C.ar 1 <1> -0.0362 30 C30 6.2140 2.8901 0.7575 C.ar 1 <1> -0.0446 31 H31 1.3097 2.0543 -2.0881 H 1 <1> 0.0422 32 H32 1.6996 0.3005 -1.9578 H 1 <1> 0.0422 33 H33 3.1787 2.3702 2.6828 H 1 <1> 0.0711 34 H34 0.8347 1.2508 3.0671 H 1 <1> 0.0588 35 H35 -0.6694 -0.4612 2.3140 H 1 <1> 0.2003 36 H36 -3.4647 0.8080 1.6617 H 1 <1> 0.0603 37 H37 -5.7773 -2.5805 0.3654 H 1 <1> 0.0578 38 H38 -3.6874 -3.8850 0.0474 H 1 <1> 0.0576 39 H39 -1.4862 -2.8429 0.5363 H 1 <1> 0.0600 40 H40 -6.8435 -0.6838 1.5196 H 1 <1> 0.0356 41 H41 -5.8723 0.7542 2.0034 H 1 <1> 0.0356 42 H42 -5.2124 2.4324 0.3421 H 1 <1> 0.0620 43 H43 -5.8183 3.5582 -1.7877 H 1 <1> 0.0618 44 H44 -7.3398 2.4342 -3.3975 H 1 <1> 0.0618 45 H45 -8.2555 0.1844 -2.8777 H 1 <1> 0.0618 46 H46 -7.6497 -0.9414 -0.7478 H 1 <1> 0.0620 47 H47 3.9449 3.5331 -0.3037 H 1 <1> 0.0741 48 H48 4.7314 -0.1256 0.2604 H 1 <1> 0.0914 49 H49 8.5084 0.6669 1.9075 H 1 <1> 0.0910 50 H50 8.1816 3.1163 1.6260 H 1 <1> 0.0687 51 H51 6.0487 3.9532 0.6247 H 1 <1> 0.0642 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 6 7 1 7 7 3 2 8 7 8 1 9 8 9 2 10 8 10 1 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 11 ar 18 13 17 1 19 17 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 18 ar 26 4 24 1 27 24 1 1 28 24 25 1 29 25 26 ar 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 25 ar 35 2 31 1 36 2 32 1 37 5 33 1 38 6 34 1 39 10 35 1 40 12 36 1 41 14 37 1 42 15 38 1 43 16 39 1 44 17 40 1 45 17 41 1 46 19 42 1 47 20 43 1 48 21 44 1 49 22 45 1 50 23 46 1 51 24 47 1 52 26 48 1 53 28 49 1 54 29 50 1 55 30 51 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 24 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:26 2004 @MOLECULE 22 24 1 52 54 1 0 0 SMALL GASTEIGER @ATOM 1 C1 7.0377 1.5272 1.3196 C.3 1 <1> -0.0576 2 C2 5.4848 0.7110 1.5545 C.3 1 <1> -0.0035 3 C3 5.0213 0.0727 0.2318 C.3 1 <1> -0.0307 4 N4 3.6962 -0.5464 0.3796 N.4 1 <1> 0.2314 5 C5 2.6742 0.4311 0.7807 C.3 1 <1> 0.0103 6 C6 3.0350 1.0851 2.1275 C.3 1 <1> -0.0065 7 C7 4.4423 1.7095 2.0908 C.3 1 <1> -0.0405 8 C8 1.3106 -0.2510 0.8806 C.3 1 <1> 0.1578 9 N9 1.0128 -0.9623 -0.3709 N.am 1 <1> -0.2802 10 C10 -0.2496 -1.2604 -0.6652 C.2 1 <1> 0.2247 11 C11 -1.3195 -0.8455 0.3162 C.3 1 <1> 0.1578 12 N12 -1.0169 0.4611 0.9180 N.am 1 <1> -0.2802 13 C13 0.2456 0.7709 1.1995 C.2 1 <1> 0.2247 14 O14 0.5361 1.8547 1.7033 O.2 1 <1> -0.3358 15 C15 -2.6772 -0.7954 -0.3831 C.3 1 <1> 0.0103 16 N16 -3.7032 -0.3027 0.5472 N.4 1 <1> 0.2314 17 C17 -5.0224 -0.1997 -0.0932 C.3 1 <1> -0.0307 18 C18 -5.4919 -1.5697 -0.6173 C.3 1 <1> -0.0035 19 C19 -4.4463 -2.1989 -1.5566 C.3 1 <1> -0.0405 20 C20 -3.0441 -2.1914 -0.9200 C.3 1 <1> -0.0065 21 C21 -7.0366 -1.3953 -1.4636 C.3 1 <1> -0.0576 22 O22 -0.5361 -1.8547 -1.7033 O.2 1 <1> -0.3358 23 H23 7.7698 0.8009 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-4.7264 -3.2414 -1.7678 H 1 <1> 0.0272 47 H47 -4.4054 -1.6244 -2.4937 H 1 <1> 0.0272 48 H48 -3.0210 -2.9028 -0.0814 H 1 <1> 0.0321 49 H49 -2.2991 -2.4791 -1.6764 H 1 <1> 0.0321 50 H50 -7.7710 -0.9451 -0.7794 H 1 <1> 0.0234 51 H51 -6.9132 -0.7398 -2.3383 H 1 <1> 0.0234 52 H52 -7.4028 -2.3821 -1.7831 H 1 <1> 0.0234 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 2 1 8 5 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 8 1 15 13 14 2 16 11 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 15 1 23 18 21 1 24 10 22 2 25 1 23 1 26 1 24 1 27 1 25 1 28 2 26 1 29 3 27 1 30 3 28 1 31 4 29 1 32 4 30 1 33 5 31 1 34 6 32 1 35 6 33 1 36 7 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 11 38 1 41 12 39 1 42 15 40 1 43 16 41 1 44 16 42 1 45 17 43 1 46 17 44 1 47 18 45 1 48 19 46 1 49 19 47 1 50 20 48 1 51 20 49 1 52 21 50 1 53 21 51 1 54 21 52 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 27 30 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:26 2004 @MOLECULE 27 30 1 48 51 1 0 0 SMALL GASTEIGER @ATOM 1 BR1 7.4158 1.1380 2.6183 Br 1 <1> -0.0389 2 C2 5.8531 0.3858 1.8423 C.ar 1 <1> 0.0200 3 C3 5.5508 -0.9657 2.0471 C.ar 1 <1> -0.0487 4 C4 4.3993 -1.5199 1.4753 C.ar 1 <1> -0.0592 5 C5 3.5502 -0.7225 0.6986 C.ar 1 <1> -0.0462 6 C6 3.8525 0.6290 0.4938 C.ar 1 <1> -0.0592 7 C7 5.0040 1.1832 1.0656 C.ar 1 <1> -0.0487 8 C8 2.3082 -1.3202 0.0819 C.3 1 <1> -0.0165 9 C9 1.0567 -0.6022 0.6202 C.3 1 <1> -0.0461 10 C10 -0.2271 -1.1343 -0.0434 C.3 1 <1> -0.0493 11 C11 -0.1449 -1.0478 -1.5787 C.3 1 <1> -0.0353 12 C12 1.1066 -1.7658 -2.1171 C.3 1 <1> -0.0493 13 C13 2.3904 -1.2337 -1.4535 C.3 1 <1> -0.0461 14 C14 -1.4016 -1.6526 -2.2028 C.3 1 <1> -0.0094 15 C15 -2.6076 -0.8421 -1.7921 C.2 1 <1> 0.0582 16 C16 -3.4144 -1.3075 -0.8287 C.2 1 <1> 0.1460 17 C17 -4.6098 -0.5553 -0.3866 C.2 1 <1> 0.2095 18 C18 -4.9126 0.7421 -1.0311 C.ar 1 <1> 0.0534 19 C19 -4.0647 1.2212 -2.0369 C.ar 1 <1> 0.0494 20 C20 -4.3367 2.4466 -2.6568 C.ar 1 <1> -0.0418 21 C21 -5.4567 3.1929 -2.2711 C.ar 1 <1> -0.0557 22 C22 -6.3046 2.7138 -1.2653 C.ar 1 <1> -0.0557 23 C23 -6.0326 1.4884 -0.6454 C.ar 1 <1> -0.0414 24 C24 -2.8749 0.4504 -2.4618 C.2 1 <1> 0.1821 25 O25 -2.1301 0.8716 -3.3454 O.2 1 <1> -0.3366 26 O26 -5.3378 -0.9999 0.4996 O.2 1 <1> -0.3312 27 O27 -3.1254 -2.5095 -0.2383 O.3 1 <1> -0.3576 28 H28 6.2083 -1.5831 2.6484 H 1 <1> 0.0618 29 H29 4.1652 -2.5664 1.6339 H 1 <1> 0.0610 30 H30 3.1950 1.2464 -0.1075 H 1 <1> 0.0610 31 H31 5.2381 2.2297 0.9070 H 1 <1> 0.0618 32 H32 2.2494 -2.3846 0.3529 H 1 <1> 0.0347 33 H33 0.9805 -0.7673 1.7050 H 1 <1> 0.0271 34 H34 1.1356 0.4745 0.4093 H 1 <1> 0.0271 35 H35 -0.3724 -2.1878 0.2374 H 1 <1> 0.0268 36 H36 -1.0860 -0.5347 0.2924 H 1 <1> 0.0268 37 H37 -0.0978 0.0116 -1.8710 H 1 <1> 0.0305 38 H38 1.0277 -2.8425 -1.9063 H 1 <1> 0.0268 39 H39 1.1827 -1.6007 -3.2019 H 1 <1> 0.0268 40 H40 3.2493 -1.8333 -1.7893 H 1 <1> 0.0271 41 H41 2.5357 -0.1802 -1.7343 H 1 <1> 0.0271 42 H42 -1.3184 -1.6362 -3.2995 H 1 <1> 0.0336 43 H43 -1.5316 -2.6870 -1.8519 H 1 <1> 0.0336 44 H44 -3.6801 2.8176 -3.4355 H 1 <1> 0.0655 45 H45 -5.6674 4.1417 -2.7512 H 1 <1> 0.0645 46 H46 -7.1717 3.2917 -0.9665 H 1 <1> 0.0645 47 H47 -6.6892 1.1174 0.1333 H 1 <1> 0.0656 48 H48 -2.3350 -2.8636 -0.6285 H 1 <1> 0.2000 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 8 1 15 11 14 1 16 14 15 1 17 15 16 2 18 16 17 1 19 17 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 18 ar 26 19 24 1 27 24 15 1 28 24 25 2 29 17 26 2 30 16 27 1 31 3 28 1 32 4 29 1 33 6 30 1 34 7 31 1 35 8 32 1 36 9 33 1 37 9 34 1 38 10 35 1 39 10 36 1 40 11 37 1 41 12 38 1 42 12 39 1 43 13 40 1 44 13 41 1 45 14 42 1 46 14 43 1 47 20 44 1 48 21 45 1 49 22 46 1 50 23 47 1 51 27 48 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 49 51 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:26 2004 @MOLECULE 49 51 1 101 103 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -4.6435 2.4809 1.3611 N.am 1 <1> -0.1974 2 N2 -3.5332 2.3448 2.2836 N.2 1 <1> -0.2158 3 C3 -2.3277 1.9615 1.9063 C.2 1 <1> 0.0043 4 C4 -1.2198 1.8426 2.9253 C.3 1 <1> -0.0101 5 C5 0.1327 1.9329 2.2200 C.3 1 <1> -0.0070 6 C6 0.0945 3.0805 1.1937 C.3 1 <1> -0.0345 7 C7 0.7752 4.3616 1.7103 C.3 1 <1> 0.0268 8 C8 1.2082 5.3500 0.6540 C.2 1 <1> 0.1471 9 C9 2.2816 5.1428 -0.3436 C.2 1 <1> -0.0047 10 C10 3.6100 5.2203 -0.5018 C.2 1 <1> -0.0394 11 C11 4.8250 5.0275 0.3738 C.3 1 <1> 0.1133 12 O12 6.1152 4.8140 0.8253 O.3 1 <1> -0.3602 13 C13 5.7158 3.9840 -0.2070 C.3 1 <1> 0.0970 14 C14 6.3911 3.0050 0.7713 C.3 1 <1> 0.0110 15 C15 6.3235 1.5333 0.3226 C.3 1 <1> 0.0724 16 O16 5.9997 0.6054 1.3614 O.3 1 <1> -0.2993 17 C17 5.1205 -0.4136 1.2548 C.2 1 <1> 0.2573 18 C18 4.0475 -0.7489 2.2628 C.3 1 <1> 0.0727 19 C19 2.6333 -0.9242 1.6791 C.3 1 <1> 0.0742 20 C20 1.5377 -0.2155 2.4969 C.3 1 <1> 0.0099 21 C21 0.5025 0.5501 1.6520 C.3 1 <1> 0.0700 22 O22 -0.6850 -0.2399 1.5481 O.3 1 <1> -0.3447 23 C23 -0.9196 -0.6806 0.2081 C.3 1 <1> 0.1908 24 O24 -2.0984 -0.0587 -0.3100 O.3 1 <1> -0.3454 25 C25 -2.3018 -0.3943 -1.6851 C.3 1 <1> 0.0642 26 C26 -2.5068 -1.9095 -1.8692 C.3 1 <1> 0.0190 27 C27 -1.3474 -2.7117 -1.2497 C.3 1 <1> 0.0124 28 C28 -1.0191 -2.2170 0.1711 C.3 1 <1> 0.1482 29 O29 0.2282 -2.7788 0.5877 O.3 1 <1> -0.3813 30 N30 -1.6880 -4.1413 -1.2168 N.4 1 <1> 0.2351 31 C31 -0.5119 -4.9157 -0.7950 C.3 1 <1> -0.0430 32 C32 -2.1063 -4.5764 -2.5572 C.3 1 <1> -0.0430 33 C33 -3.5070 0.3644 -2.2333 C.3 1 <1> -0.0384 34 C34 0.8214 -1.2353 3.3776 C.3 1 <1> -0.0577 35 O35 2.3297 -2.3195 1.6029 O.3 1 <1> -0.3904 36 O36 5.1993 -1.1207 0.2637 O.2 1 <1> -0.2964 37 C37 7.6528 1.1370 -0.3182 C.3 1 <1> -0.0299 38 C38 7.4262 0.7903 -1.7869 C.3 1 <1> -0.0631 39 C39 7.8472 3.4111 0.9798 C.3 1 <1> -0.0577 40 C40 3.9156 4.4085 1.4314 C.3 1 <1> -0.0295 41 O41 0.6141 6.4265 0.6195 O.2 1 <1> -0.3382 42 C42 -0.1560 5.0599 2.6971 C.3 1 <1> -0.0521 43 C43 -5.8238 2.9095 1.7995 C.2 1 <1> 0.2283 44 O44 -5.9645 3.2220 2.9808 O.2 1 <1> -0.3247 45 C45 -6.9910 3.0125 0.8471 C.3 1 <1> 0.0232 46 H46 -0.0489 -0.3519 -0.3554 H 1 <1> 0.0939 47 H47 -1.4533 -0.0598 -2.2782 H 1 <1> 0.0596 48 H48 -0.4650 -2.6370 -1.8819 H 1 <1> 0.0879 49 H49 -1.8029 -2.5410 0.8525 H 1 <1> 0.0702 50 H50 -4.5218 2.2525 0.3952 H 1 <1> 0.2288 51 H51 -2.1322 1.7310 0.8601 H 1 <1> 0.0861 52 H52 -1.2956 2.6613 3.6560 H 1 <1> 0.0345 53 H53 -1.2889 0.8729 3.4400 H 1 <1> 0.0345 54 H54 0.9041 2.1794 2.9644 H 1 <1> 0.0331 55 H55 0.6164 2.7616 0.2795 H 1 <1> 0.0279 56 H56 -0.9539 3.3204 0.9628 H 1 <1> 0.0279 57 H57 1.6761 4.0550 2.2620 H 1 <1> 0.0420 58 H58 1.8341 4.8100 -1.2789 H 1 <1> 0.0751 59 H59 3.8826 5.4912 -1.5208 H 1 <1> 0.0620 60 H60 5.8858 3.8672 -1.2874 H 1 <1> 0.0632 61 H61 5.8789 3.0877 1.7412 H 1 <1> 0.0347 62 H62 5.5443 1.4550 -0.4499 H 1 <1> 0.0586 63 H63 4.3191 -1.6927 2.7583 H 1 <1> 0.0458 64 H64 4.0003 0.0633 3.0031 H 1 <1> 0.0458 65 H65 2.6253 -0.5141 0.6585 H 1 <1> 0.0607 66 H66 2.0313 0.5101 3.1601 H 1 <1> 0.0348 67 H67 0.9143 0.6891 0.6415 H 1 <1> 0.0603 68 H68 -3.4419 -2.2134 -1.3762 H 1 <1> 0.0346 69 H69 -2.5559 -2.1429 -2.9430 H 1 <1> 0.0346 70 H70 0.1640 -3.7263 0.5639 H 1 <1> 0.2103 71 H71 -2.4487 -4.2971 -0.5741 H 1 <1> 0.2031 72 H72 -0.7752 -5.9835 -0.7731 H 1 <1> 0.0778 73 H73 0.3121 -4.7646 -1.5078 H 1 <1> 0.0778 74 H74 -0.1986 -4.6034 0.2121 H 1 <1> 0.0778 75 H75 -2.9862 -3.9924 -2.8649 H 1 <1> 0.0778 76 H76 -1.2931 -4.4055 -3.2779 H 1 <1> 0.0778 77 H77 -2.3731 -5.6433 -2.5390 H 1 <1> 0.0778 78 H78 -3.6491 0.0952 -3.2903 H 1 <1> 0.0255 79 H79 -4.4108 0.0906 -1.6693 H 1 <1> 0.0255 80 H80 -3.3331 1.4481 -2.1600 H 1 <1> 0.0255 81 H81 1.5674 -1.7773 3.9773 H 1 <1> 0.0234 82 H82 0.1227 -0.7215 4.0542 H 1 <1> 0.0234 83 H83 0.2751 -1.9548 2.7501 H 1 <1> 0.0234 84 H84 3.0059 -2.7561 1.0983 H 1 <1> 0.2098 85 H85 8.3617 1.9757 -0.2557 H 1 <1> 0.0286 86 H86 8.0668 0.2569 0.1955 H 1 <1> 0.0286 87 H87 8.3874 0.5064 -2.2403 H 1 <1> 0.0231 88 H88 6.7277 -0.0554 -1.8692 H 1 <1> 0.0231 89 H89 7.0226 1.6634 -2.3205 H 1 <1> 0.0231 90 H90 7.8834 4.4629 1.2998 H 1 <1> 0.0234 91 H91 8.3036 2.7837 1.7595 H 1 <1> 0.0234 92 H92 8.4051 3.3039 0.0379 H 1 <1> 0.0234 93 H93 4.5233 4.1195 2.3015 H 1 <1> 0.0261 94 H94 3.1589 5.1403 1.7503 H 1 <1> 0.0261 95 H95 3.4232 3.5128 1.0250 H 1 <1> 0.0261 96 H96 0.3324 5.9745 3.0646 H 1 <1> 0.0240 97 H97 -1.0967 5.3327 2.1965 H 1 <1> 0.0240 98 H98 -0.3636 4.3973 3.5502 H 1 <1> 0.0240 99 H99 -7.8694 3.3830 1.3959 H 1 <1> 0.0355 100 H100 -6.7524 3.7162 0.0361 H 1 <1> 0.0355 101 H101 -7.2220 2.0220 0.4283 H 1 <1> 0.0355 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 2 10 10 11 1 11 11 12 1 12 12 13 1 13 13 11 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 20 21 1 22 21 5 1 23 21 22 1 24 22 23 1 25 23 46 1 26 23 24 1 27 24 25 1 28 25 47 1 29 25 26 1 30 26 27 1 31 27 48 1 32 27 28 1 33 28 49 1 34 28 23 1 35 28 29 1 36 27 30 1 37 30 31 1 38 30 32 1 39 25 33 1 40 20 34 1 41 19 35 1 42 17 36 2 43 15 37 1 44 37 38 1 45 14 39 1 46 11 40 1 47 8 41 2 48 7 42 1 49 1 43 1 50 43 44 2 51 43 45 1 52 1 50 1 53 3 51 1 54 4 52 1 55 4 53 1 56 5 54 1 57 6 55 1 58 6 56 1 59 7 57 1 60 9 58 1 61 10 59 1 62 13 60 1 63 14 61 1 64 15 62 1 65 18 63 1 66 18 64 1 67 19 65 1 68 20 66 1 69 21 67 1 70 26 68 1 71 26 69 1 72 29 70 1 73 30 71 1 74 31 72 1 75 31 73 1 76 31 74 1 77 32 75 1 78 32 76 1 79 32 77 1 80 33 78 1 81 33 79 1 82 33 80 1 83 34 81 1 84 34 82 1 85 34 83 1 86 35 84 1 87 37 85 1 88 37 86 1 89 38 87 1 90 38 88 1 91 38 89 1 92 39 90 1 93 39 91 1 94 39 92 1 95 40 93 1 96 40 94 1 97 40 95 1 98 42 96 1 99 42 97 1 100 42 98 1 101 45 99 1 102 45 100 1 103 45 101 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 46 48 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:26 2004 @MOLECULE 46 48 1 93 95 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -5.0180 1.6492 -2.2425 N.4 1 <1> 0.2351 2 C2 -4.1018 1.4396 -1.1122 C.3 1 <1> 0.0124 3 C3 -3.2754 0.1598 -1.3363 C.3 1 <1> 0.1482 4 C4 -2.5059 -0.2274 -0.0597 C.3 1 <1> 0.1908 5 O5 -3.3754 -0.3493 1.0690 O.3 1 <1> -0.3454 6 C6 -4.0130 0.8946 1.3708 C.3 1 <1> 0.0642 7 C7 -4.8984 1.3699 0.2039 C.3 1 <1> 0.0190 8 C8 -4.8522 0.7555 2.6378 C.3 1 <1> -0.0384 9 O9 -1.8031 -1.4552 -0.2681 O.3 1 <1> -0.3447 10 C10 -0.3938 -1.3045 -0.0781 C.3 1 <1> 0.0698 11 C11 0.0551 -2.2255 1.0716 C.3 1 <1> -0.0095 12 C12 0.3345 -1.5211 2.4123 C.3 1 <1> -0.0348 13 C13 1.6266 -2.0188 3.0863 C.3 1 <1> 0.0268 14 C14 2.2298 -1.0958 4.1180 C.2 1 <1> 0.1471 15 C15 2.8391 0.2265 3.8520 C.2 1 <1> -0.0047 16 C16 3.9811 0.8068 3.4588 C.2 1 <1> -0.0394 17 C17 5.1236 0.4511 2.5377 C.3 1 <1> 0.1133 18 O18 6.2293 0.5151 1.7086 O.3 1 <1> -0.3602 19 C19 5.2770 1.4933 1.4842 C.3 1 <1> 0.0970 20 C20 5.6126 1.0157 0.0591 C.3 1 <1> 0.0110 21 C21 4.7727 1.6963 -1.0378 C.3 1 <1> 0.0724 22 O22 4.2876 0.8143 -2.0535 O.3 1 <1> -0.2993 23 C23 3.0357 0.8159 -2.5590 C.2 1 <1> 0.2573 24 C24 2.1766 -0.4087 -2.7648 C.3 1 <1> 0.0727 25 C25 0.7550 -0.3162 -2.1800 C.3 1 <1> 0.0742 26 C26 0.3212 -1.5798 -1.4140 C.3 1 <1> 0.0098 27 C27 -0.5778 -2.4310 -2.3061 C.3 1 <1> -0.0577 28 O28 -0.1714 -0.0733 -3.2420 O.3 1 <1> -0.3904 29 O29 2.5601 1.8939 -2.8752 O.2 1 <1> -0.2964 30 C30 5.5908 2.8144 -1.6822 C.3 1 <1> -0.0299 31 C31 4.9921 4.1659 -1.3034 C.3 1 <1> -0.0631 32 C32 7.0965 1.2369 -0.2198 C.3 1 <1> -0.0577 33 C33 4.2836 -0.7076 2.0080 C.3 1 <1> -0.0295 34 O34 2.2133 -1.4780 5.2870 O.2 1 <1> -0.3382 35 C35 1.3655 -3.3801 3.7247 C.3 1 <1> -0.0521 36 C36 -0.9953 -3.3147 1.2841 C.3 1 <1> -0.0115 37 C37 -0.3177 -4.5864 1.7353 C.2 1 <1> 0.0438 38 O38 0.5726 -5.0759 1.0599 O.co2 1 <1> -0.5464 39 O39 -0.6885 -5.1684 2.8605 O.co2 1 <1> -0.5464 40 O40 -2.3432 0.3822 -2.3976 O.3 1 <1> -0.3813 41 C41 -4.2447 1.7443 -3.4890 C.3 1 <1> -0.0430 42 C42 -5.7722 2.8943 -2.0375 C.3 1 <1> -0.0430 43 H43 -3.4463 2.3079 -1.1038 H 1 <1> 0.0879 44 H44 -3.9435 -0.6536 -1.6115 H 1 <1> 0.0702 45 H45 -1.7333 0.5107 0.1455 H 1 <1> 0.0939 46 H46 -3.2639 1.6497 1.5997 H 1 <1> 0.0596 47 H47 -5.6695 0.8824 -2.3016 H 1 <1> 0.2031 48 H48 -5.7322 0.6653 0.0684 H 1 <1> 0.0346 49 H49 -5.2883 2.3738 0.4275 H 1 <1> 0.0346 50 H50 -5.3349 1.7197 2.8553 H 1 <1> 0.0255 51 H51 -5.6293 -0.0090 2.4910 H 1 <1> 0.0255 52 H52 -4.2085 0.4780 3.4855 H 1 <1> 0.0255 53 H53 -0.1719 -0.2644 0.2029 H 1 <1> 0.0603 54 H54 0.9868 -2.7178 0.7562 H 1 <1> 0.0328 55 H55 0.4364 -0.4403 2.2352 H 1 <1> 0.0279 56 H56 -0.5036 -1.7112 3.0988 H 1 <1> 0.0279 57 H57 2.3765 -2.1604 2.2941 H 1 <1> 0.0420 58 H58 2.0979 1.0010 4.0433 H 1 <1> 0.0751 59 H59 4.1208 1.7829 3.9209 H 1 <1> 0.0620 60 H60 5.1350 2.5679 1.6715 H 1 <1> 0.0632 61 H61 5.4211 -0.0664 0.0103 H 1 <1> 0.0347 62 H62 3.9005 2.1584 -0.5524 H 1 <1> 0.0586 63 H63 2.0776 -0.5859 -3.8459 H 1 <1> 0.0458 64 H64 2.6741 -1.2662 -2.2882 H 1 <1> 0.0458 65 H65 0.7184 0.5389 -1.4891 H 1 <1> 0.0607 66 H66 1.2258 -2.1661 -1.1952 H 1 <1> 0.0348 67 H67 -0.0600 -2.6229 -3.2574 H 1 <1> 0.0234 68 H68 -0.7923 -3.3916 -1.8150 H 1 <1> 0.0234 69 H69 -1.5171 -1.8966 -2.5111 H 1 <1> 0.0234 70 H70 0.0968 0.7063 -3.7141 H 1 <1> 0.2098 71 H71 6.6293 2.7717 -1.3223 H 1 <1> 0.0286 72 H72 5.5686 2.7095 -2.7769 H 1 <1> 0.0286 73 H73 5.5865 4.9646 -1.7710 H 1 <1> 0.0231 74 H74 3.9556 4.2319 -1.6658 H 1 <1> 0.0231 75 H75 5.0164 4.2941 -0.2112 H 1 <1> 0.0231 76 H76 7.6861 0.7470 0.5691 H 1 <1> 0.0234 77 H77 7.3649 0.7982 -1.1921 H 1 <1> 0.0234 78 H78 7.3219 2.3135 -0.2190 H 1 <1> 0.0234 79 H79 4.8588 -1.2450 1.2397 H 1 <1> 0.0261 80 H80 4.0436 -1.4019 2.8267 H 1 <1> 0.0261 81 H81 3.3563 -0.3236 1.5579 H 1 <1> 0.0261 82 H82 2.2897 -3.7334 4.2054 H 1 <1> 0.0240 83 H83 0.5767 -3.2922 4.4863 H 1 <1> 0.0240 84 H84 1.0634 -4.1042 2.9538 H 1 <1> 0.0240 85 H85 -1.7097 -2.9980 2.0582 H 1 <1> 0.0312 86 H86 -1.5265 -3.5097 0.3408 H 1 <1> 0.0312 87 H87 -2.8205 0.6208 -3.1836 H 1 <1> 0.2103 88 H88 -4.9373 1.9010 -4.3291 H 1 <1> 0.0778 89 H89 -3.5491 2.5947 -3.4350 H 1 <1> 0.0778 90 H90 -3.6851 0.8120 -3.6553 H 1 <1> 0.0778 91 H91 -6.3476 2.8148 -1.1034 H 1 <1> 0.0778 92 H92 -5.0786 3.7445 -1.9596 H 1 <1> 0.0778 93 H93 -6.4681 3.0534 -2.8743 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 43 1 3 2 3 1 4 3 44 1 5 3 4 1 6 4 45 1 7 4 5 1 8 5 6 1 9 6 46 1 10 6 7 1 11 7 2 1 12 6 8 1 13 4 9 1 14 9 10 1 15 10 11 1 16 11 12 1 17 12 13 1 18 13 14 1 19 14 15 1 20 15 16 2 21 16 17 1 22 17 18 1 23 18 19 1 24 19 17 1 25 19 20 1 26 20 21 1 27 21 22 1 28 22 23 1 29 23 24 1 30 24 25 1 31 25 26 1 32 26 10 1 33 26 27 1 34 25 28 1 35 23 29 2 36 21 30 1 37 30 31 1 38 20 32 1 39 17 33 1 40 14 34 2 41 13 35 1 42 11 36 1 43 36 37 1 44 37 38 1 45 37 39 1 46 3 40 1 47 1 41 1 48 1 42 1 49 1 47 1 50 7 48 1 51 7 49 1 52 8 50 1 53 8 51 1 54 8 52 1 55 10 53 1 56 11 54 1 57 12 55 1 58 12 56 1 59 13 57 1 60 15 58 1 61 16 59 1 62 19 60 1 63 20 61 1 64 21 62 1 65 24 63 1 66 24 64 1 67 25 65 1 68 26 66 1 69 27 67 1 70 27 68 1 71 27 69 1 72 28 70 1 73 30 71 1 74 30 72 1 75 31 73 1 76 31 74 1 77 31 75 1 78 32 76 1 79 32 77 1 80 32 78 1 81 33 79 1 82 33 80 1 83 33 81 1 84 35 82 1 85 35 83 1 86 35 84 1 87 36 85 1 88 36 86 1 89 40 87 1 90 41 88 1 91 41 89 1 92 41 90 1 93 42 91 1 94 42 92 1 95 42 93 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 52 54 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:26 2004 @MOLECULE 52 54 1 107 109 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -3.6431 0.8709 -1.3575 S.3 1 <1> -0.1241 2 C2 -2.7425 2.4509 -1.2868 C.3 1 <1> 0.1012 3 O3 -2.3510 2.7163 0.0627 O.3 1 <1> -0.3813 4 C4 -1.4991 2.3684 -2.1710 C.3 1 <1> -0.0122 5 C5 -0.2629 2.7230 -1.3459 C.3 1 <1> -0.0102 6 C6 0.6813 3.5944 -2.1949 C.3 1 <1> -0.0349 7 C7 0.5699 5.0929 -1.8575 C.3 1 <1> 0.0268 8 C8 1.7446 5.9497 -2.2650 C.2 1 <1> 0.1471 9 C9 3.1071 5.8882 -1.6903 C.2 1 <1> -0.0047 10 C10 3.8426 6.3259 -0.6593 C.2 1 <1> -0.0394 11 C11 3.5925 6.6700 0.7895 C.3 1 <1> 0.1133 12 O12 3.7546 6.9379 2.1371 O.3 1 <1> -0.3602 13 C13 4.4696 5.8490 1.6708 C.3 1 <1> 0.0970 14 C14 3.8581 5.3158 2.9797 C.3 1 <1> 0.0110 15 C15 4.1745 3.8338 3.2542 C.3 1 <1> 0.0724 16 O16 3.0663 3.0629 3.7258 O.3 1 <1> -0.2993 17 C17 2.7324 1.8276 3.2954 C.2 1 <1> 0.2573 18 C18 1.3405 1.3831 2.9148 C.3 1 <1> 0.0727 19 C19 1.2270 0.6897 1.5445 C.3 1 <1> 0.0742 20 C20 0.0342 1.1806 0.7031 C.3 1 <1> 0.0098 21 C21 0.3582 1.4319 -0.7812 C.3 1 <1> 0.0697 22 O22 -0.1066 0.3200 -1.5509 O.3 1 <1> -0.3447 23 C23 0.9673 -0.3769 -2.1881 C.3 1 <1> 0.1908 24 O24 0.8440 -0.2677 -3.6086 O.3 1 <1> -0.3454 25 C25 1.9612 -0.8618 -4.2746 C.3 1 <1> 0.0642 26 C26 2.0589 -2.3688 -3.9728 C.3 1 <1> 0.0190 27 C27 2.0880 -2.6363 -2.4565 C.3 1 <1> 0.0124 28 C28 0.9868 -1.8458 -1.7260 C.3 1 <1> 0.1482 29 O29 1.2306 -1.8922 -0.3177 O.3 1 <1> -0.3813 30 N30 1.9283 -4.0746 -2.1978 N.4 1 <1> 0.2351 31 C31 1.9879 -4.3217 -0.7500 C.3 1 <1> -0.0430 32 C32 3.0078 -4.8155 -2.8662 C.3 1 <1> -0.0430 33 C33 1.8488 -0.6387 -5.7800 C.3 1 <1> -0.0384 34 C34 -1.1106 0.1773 0.8111 C.3 1 <1> -0.0577 35 O35 1.1080 -0.7213 1.7440 O.3 1 <1> -0.3904 36 O36 3.6278 1.0037 3.2069 O.2 1 <1> -0.2964 37 C37 5.3245 3.7380 4.2558 C.3 1 <1> -0.0299 38 C38 6.5657 3.1937 3.5545 C.3 1 <1> -0.0631 39 C39 4.3345 6.1678 4.1527 C.3 1 <1> -0.0577 40 C40 2.2184 6.0178 0.6661 C.3 1 <1> -0.0295 41 O41 1.5513 6.7746 -3.1566 O.2 1 <1> -0.3382 42 C42 -0.7014 5.6544 -2.4878 C.3 1 <1> -0.0521 43 C43 -5.1192 1.1234 -0.3232 C.3 1 <1> 0.0431 44 C44 -5.9324 -0.1692 -0.2720 C.3 1 <1> 0.0220 45 N45 -5.1264 -1.2309 0.3478 N.4 1 <1> 0.2244 46 C46 -7.1829 0.0548 0.5443 C.2 1 <1> 0.0916 47 O47 -7.0966 0.4301 1.7019 O.co2 1 <1> -0.5407 48 O48 -8.3694 -0.1554 0.0053 O.co2 1 <1> -0.5407 49 H49 1.8711 0.1287 -1.8546 H 1 <1> 0.0939 50 H50 2.8804 -0.3629 -3.9746 H 1 <1> 0.0596 51 H51 3.0635 -2.3743 -2.0520 H 1 <1> 0.0879 52 H52 0.0209 -2.2999 -1.9371 H 1 <1> 0.0702 53 H53 -3.3850 3.2638 -1.6561 H 1 <1> 0.0710 54 H54 -1.8818 3.5418 0.0920 H 1 <1> 0.2109 55 H55 -1.3857 1.3461 -2.5607 H 1 <1> 0.0302 56 H56 -1.5866 3.0802 -3.0050 H 1 <1> 0.0302 57 H57 -0.5765 3.3221 -0.4784 H 1 <1> 0.0327 58 H58 1.7196 3.2800 -2.0134 H 1 <1> 0.0279 59 H59 0.4304 3.4644 -3.2579 H 1 <1> 0.0279 60 H60 0.4657 5.1766 -0.7657 H 1 <1> 0.0420 61 H61 3.7324 5.2687 -2.3315 H 1 <1> 0.0751 62 H62 4.8857 6.4701 -0.9368 H 1 <1> 0.0620 63 H63 5.5077 5.5882 1.4171 H 1 <1> 0.0632 64 H64 2.7654 5.4222 2.9114 H 1 <1> 0.0347 65 H65 4.5161 3.3846 2.3100 H 1 <1> 0.0586 66 H66 0.9828 0.6726 3.6745 H 1 <1> 0.0458 67 H67 0.6874 2.2679 2.8918 H 1 <1> 0.0458 68 H68 2.1520 0.8807 0.9807 H 1 <1> 0.0607 69 H69 -0.3126 2.1306 1.1358 H 1 <1> 0.0348 70 H70 1.4508 1.4956 -0.8916 H 1 <1> 0.0603 71 H71 1.1855 -2.8835 -4.3996 H 1 <1> 0.0346 72 H72 2.9832 -2.7698 -4.4141 H 1 <1> 0.0346 73 H73 1.2421 -2.7993 -0.0355 H 1 <1> 0.2103 74 H74 1.0440 -4.3918 -2.5630 H 1 <1> 0.2031 75 H75 1.8677 -5.3994 -0.5654 H 1 <1> 0.0778 76 H76 2.9613 -3.9969 -0.3538 H 1 <1> 0.0778 77 H77 1.1766 -3.7788 -0.2431 H 1 <1> 0.0778 78 H78 2.9560 -4.6252 -3.9484 H 1 <1> 0.0778 79 H79 3.9842 -4.4771 -2.4894 H 1 <1> 0.0778 80 H80 2.8897 -5.8942 -2.6862 H 1 <1> 0.0778 81 H81 2.7147 -1.1012 -6.2762 H 1 <1> 0.0255 82 H82 0.9274 -1.1038 -6.1604 H 1 <1> 0.0255 83 H83 1.8434 0.4390 -6.0001 H 1 <1> 0.0255 84 H84 -1.3355 0.0036 1.8738 H 1 <1> 0.0234 85 H85 -2.0077 0.5771 0.3159 H 1 <1> 0.0234 86 H86 -0.8190 -0.7760 0.3463 H 1 <1> 0.0234 87 H87 1.8441 -1.0234 2.2631 H 1 <1> 0.2098 88 H88 5.5522 4.7358 4.6590 H 1 <1> 0.0286 89 H89 5.0504 3.0563 5.0744 H 1 <1> 0.0286 90 H90 7.3882 3.1279 4.2820 H 1 <1> 0.0231 91 H91 6.3605 2.1899 3.1542 H 1 <1> 0.0231 92 H92 6.8623 3.8694 2.7388 H 1 <1> 0.0231 93 H93 4.1035 7.2232 3.9458 H 1 <1> 0.0234 94 H94 3.8165 5.8617 5.0735 H 1 <1> 0.0234 95 H95 5.4215 6.0573 4.2795 H 1 <1> 0.0234 96 H96 1.6994 6.0903 1.6332 H 1 <1> 0.0261 97 H97 1.6237 6.5378 -0.0993 H 1 <1> 0.0261 98 H98 2.3295 4.9568 0.3980 H 1 <1> 0.0261 99 H99 -0.7788 6.7246 -2.2455 H 1 <1> 0.0240 100 H100 -0.6618 5.5366 -3.5807 H 1 <1> 0.0240 101 H101 -1.5818 5.1317 -2.0859 H 1 <1> 0.0240 102 H102 -4.8165 1.3943 0.6990 H 1 <1> 0.0435 103 H103 -5.7439 1.9202 -0.7529 H 1 <1> 0.0435 104 H104 -6.2239 -0.4675 -1.2898 H 1 <1> 0.0905 105 H105 -5.6692 -2.0797 0.3780 H 1 <1> 0.1999 106 H106 -4.2939 -1.3929 -0.1970 H 1 <1> 0.1999 107 H107 -4.8760 -0.9679 1.2881 H 1 <1> 0.1999 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 2 10 10 11 1 11 11 12 1 12 12 13 1 13 13 11 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 20 21 1 22 21 5 1 23 21 22 1 24 22 23 1 25 23 49 1 26 23 24 1 27 24 25 1 28 25 50 1 29 25 26 1 30 26 27 1 31 27 51 1 32 27 28 1 33 28 52 1 34 28 23 1 35 28 29 1 36 27 30 1 37 30 31 1 38 30 32 1 39 25 33 1 40 20 34 1 41 19 35 1 42 17 36 2 43 15 37 1 44 37 38 1 45 14 39 1 46 11 40 1 47 8 41 2 48 7 42 1 49 1 43 1 50 43 44 1 51 44 45 1 52 44 46 1 53 46 47 1 54 46 48 1 55 2 53 1 56 3 54 1 57 4 55 1 58 4 56 1 59 5 57 1 60 6 58 1 61 6 59 1 62 7 60 1 63 9 61 1 64 10 62 1 65 13 63 1 66 14 64 1 67 15 65 1 68 18 66 1 69 18 67 1 70 19 68 1 71 20 69 1 72 21 70 1 73 26 71 1 74 26 72 1 75 29 73 1 76 30 74 1 77 31 75 1 78 31 76 1 79 31 77 1 80 32 78 1 81 32 79 1 82 32 80 1 83 33 81 1 84 33 82 1 85 33 83 1 86 34 84 1 87 34 85 1 88 34 86 1 89 35 87 1 90 37 88 1 91 37 89 1 92 38 90 1 93 38 91 1 94 38 92 1 95 39 93 1 96 39 94 1 97 39 95 1 98 40 96 1 99 40 97 1 100 40 98 1 101 42 99 1 102 42 100 1 103 42 101 1 104 43 102 1 105 43 103 1 106 44 104 1 107 45 105 1 108 45 106 1 109 45 107 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 48 50 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:26 2004 @MOLECULE 48 50 1 100 102 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -1.3891 -4.6722 -1.9302 N.4 1 <1> 0.2351 2 C2 -1.0729 -3.2404 -2.0344 C.3 1 <1> 0.0124 3 C3 -1.2037 -2.5717 -0.6535 C.3 1 <1> 0.1482 4 C4 -1.1398 -1.0381 -0.7780 C.3 1 <1> 0.1908 5 O5 -2.1100 -0.5386 -1.7023 O.3 1 <1> -0.3454 6 C6 -1.8765 -1.0381 -3.0217 C.3 1 <1> 0.0642 7 C7 -1.9957 -2.5727 -3.0708 C.3 1 <1> 0.0190 8 C8 -2.8641 -0.4077 -3.9993 C.3 1 <1> -0.0384 9 O9 -1.3342 -0.4367 0.5047 O.3 1 <1> -0.3447 10 C10 -0.3467 0.5588 0.7848 C.3 1 <1> 0.0698 11 C11 -1.0187 1.9444 0.7723 C.3 1 <1> -0.0097 12 C12 -0.7560 2.7952 -0.4842 C.3 1 <1> -0.0347 13 C13 -0.4333 4.2634 -0.1501 C.3 1 <1> 0.0268 14 C14 0.2876 5.0412 -1.2250 C.2 1 <1> 0.1471 15 C15 1.6743 4.8073 -1.6864 C.2 1 <1> -0.0047 16 C16 2.9507 5.0871 -1.3898 C.2 1 <1> -0.0394 17 C17 3.7495 5.3282 -0.1313 C.3 1 <1> 0.1133 18 O18 4.7817 5.4647 0.7799 O.3 1 <1> -0.3602 19 C19 4.8779 4.3589 -0.0460 C.3 1 <1> 0.0970 20 C20 5.2058 3.7743 1.3405 C.3 1 <1> 0.0110 21 C21 5.4370 2.2517 1.3335 C.3 1 <1> 0.0724 22 O22 4.8183 1.5477 2.4134 O.3 1 <1> -0.2993 23 C23 4.1344 0.3889 2.3027 C.2 1 <1> 0.2573 24 C24 2.7890 0.1070 2.9275 C.3 1 <1> 0.0727 25 C25 1.7256 -0.4543 1.9654 C.3 1 <1> 0.0742 26 C26 0.3458 0.2128 2.1161 C.3 1 <1> 0.0099 27 C27 -0.5660 -0.6875 2.9448 C.3 1 <1> -0.0577 28 O28 1.5908 -1.8604 2.1880 O.3 1 <1> -0.3904 29 O29 4.6447 -0.5026 1.6445 O.2 1 <1> -0.2964 30 C30 6.9382 1.9669 1.3334 C.3 1 <1> -0.0299 31 C31 7.2895 1.0899 0.1350 C.3 1 <1> -0.0631 32 C32 6.4323 4.4766 1.9161 C.3 1 <1> -0.0577 33 C33 2.5592 4.8167 0.6750 C.3 1 <1> -0.0295 34 O34 -0.3349 5.9531 -1.7671 O.2 1 <1> -0.3382 35 C35 -1.7256 4.9899 0.2116 C.3 1 <1> -0.0521 36 C36 -2.5256 1.7752 0.9600 C.3 1 <1> -0.0278 37 C37 -2.9643 2.5139 2.2018 C.2 1 <1> -0.0727 38 C38 -4.1639 3.1098 2.2383 C.2 1 <1> -0.0080 39 C39 -4.5938 3.8338 3.4554 C.2 1 <1> 0.1411 40 O40 -3.8359 3.9188 4.4204 O.2 1 <1> -0.3388 41 C41 -5.9629 4.4682 3.5125 C.3 1 <1> 0.0060 42 O42 -0.1379 -3.0196 0.1882 O.3 1 <1> -0.3813 43 C43 -0.2793 -5.3721 -1.2672 C.3 1 <1> -0.0430 44 C44 -1.5858 -5.2298 -3.2761 C.3 1 <1> -0.0430 45 H45 -0.0399 -3.1942 -2.3729 H 1 <1> 0.0879 46 H46 -2.1549 -2.8550 -0.2078 H 1 <1> 0.0702 47 H47 -0.1423 -0.7325 -1.0865 H 1 <1> 0.0939 48 H48 -0.8909 -0.7313 -3.3656 H 1 <1> 0.0596 49 H49 -2.2377 -4.7976 -1.4009 H 1 <1> 0.2031 50 H50 -3.0332 -2.8650 -2.8515 H 1 <1> 0.0346 51 H51 -1.7093 -2.9288 -4.0713 H 1 <1> 0.0346 52 H52 -2.6709 -0.8022 -5.0078 H 1 <1> 0.0255 53 H53 -3.8940 -0.6603 -3.7072 H 1 <1> 0.0255 54 H54 -2.7348 0.6846 -4.0111 H 1 <1> 0.0255 55 H55 0.4245 0.5395 0.0007 H 1 <1> 0.0603 56 H56 -0.6357 2.5054 1.6375 H 1 <1> 0.0329 57 H57 0.1005 2.3733 -1.0304 H 1 <1> 0.0279 58 H58 -1.6521 2.7793 -1.1219 H 1 <1> 0.0279 59 H59 0.2099 4.2632 0.7422 H 1 <1> 0.0420 60 H60 1.6480 4.1901 -2.5833 H 1 <1> 0.0751 61 H61 3.5690 5.1588 -2.2834 H 1 <1> 0.0620 62 H62 5.4575 4.0272 -0.9200 H 1 <1> 0.0632 63 H63 4.3565 3.9852 2.0069 H 1 <1> 0.0347 64 H64 5.0221 1.8550 0.3952 H 1 <1> 0.0586 65 H65 2.9273 -0.6299 3.7324 H 1 <1> 0.0458 66 H66 2.3951 1.0464 3.3427 H 1 <1> 0.0458 67 H67 2.0749 -0.3011 0.9337 H 1 <1> 0.0607 68 H68 0.4861 1.1502 2.6742 H 1 <1> 0.0348 69 H69 -0.0642 -0.9297 3.8932 H 1 <1> 0.0234 70 H70 -1.5104 -0.1670 3.1620 H 1 <1> 0.0234 71 H71 -0.7690 -1.6204 2.3986 H 1 <1> 0.0234 72 H72 2.4423 -2.2713 2.0949 H 1 <1> 0.2098 73 H73 7.4971 2.9114 1.2593 H 1 <1> 0.0286 74 H74 7.2175 1.4373 2.2561 H 1 <1> 0.0286 75 H75 8.3711 0.8898 0.1425 H 1 <1> 0.0231 76 H76 6.7481 0.1345 0.1978 H 1 <1> 0.0231 77 H77 7.0277 1.6086 -0.7990 H 1 <1> 0.0231 78 H78 6.2561 5.5624 1.9162 H 1 <1> 0.0234 79 H79 6.6058 4.1418 2.9494 H 1 <1> 0.0234 80 H80 7.3150 4.2571 1.2976 H 1 <1> 0.0234 81 H81 2.8093 4.8538 1.7455 H 1 <1> 0.0261 82 H82 1.6803 5.4518 0.4904 H 1 <1> 0.0261 83 H83 2.3358 3.7766 0.3953 H 1 <1> 0.0261 84 H84 -1.4925 6.0382 0.4498 H 1 <1> 0.0240 85 H85 -2.4222 4.9623 -0.6392 H 1 <1> 0.0240 86 H86 -2.1882 4.5173 1.0905 H 1 <1> 0.0240 87 H87 -3.0586 2.1903 0.0919 H 1 <1> 0.0312 88 H88 -2.7697 0.7089 1.0752 H 1 <1> 0.0312 89 H89 -2.3057 2.5623 3.0677 H 1 <1> 0.0591 90 H90 -4.8225 3.0614 1.3724 H 1 <1> 0.0750 91 H91 -6.0920 4.9539 4.4910 H 1 <1> 0.0351 92 H92 -6.0584 5.2261 2.7211 H 1 <1> 0.0351 93 H93 -6.7386 3.6980 3.3898 H 1 <1> 0.0351 94 H94 -0.1797 -3.9657 0.2632 H 1 <1> 0.2103 95 H95 -0.5238 -6.4420 -1.1933 H 1 <1> 0.0778 96 H96 0.6427 -5.2552 -1.8555 H 1 <1> 0.0778 97 H97 -0.1321 -4.9677 -0.2549 H 1 <1> 0.0778 98 H98 -2.4173 -4.7009 -3.7648 H 1 <1> 0.0778 99 H99 -0.6735 -5.0940 -3.8754 H 1 <1> 0.0778 100 H100 -1.8331 -6.2993 -3.2066 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 45 1 3 2 3 1 4 3 46 1 5 3 4 1 6 4 47 1 7 4 5 1 8 5 6 1 9 6 48 1 10 6 7 1 11 7 2 1 12 6 8 1 13 4 9 1 14 9 10 1 15 10 11 1 16 11 12 1 17 12 13 1 18 13 14 1 19 14 15 1 20 15 16 2 21 16 17 1 22 17 18 1 23 18 19 1 24 19 17 1 25 19 20 1 26 20 21 1 27 21 22 1 28 22 23 1 29 23 24 1 30 24 25 1 31 25 26 1 32 26 10 1 33 26 27 1 34 25 28 1 35 23 29 2 36 21 30 1 37 30 31 1 38 20 32 1 39 17 33 1 40 14 34 2 41 13 35 1 42 11 36 1 43 36 37 1 44 37 38 2 45 38 39 1 46 39 40 2 47 39 41 1 48 3 42 1 49 1 43 1 50 1 44 1 51 1 49 1 52 7 50 1 53 7 51 1 54 8 52 1 55 8 53 1 56 8 54 1 57 10 55 1 58 11 56 1 59 12 57 1 60 12 58 1 61 13 59 1 62 15 60 1 63 16 61 1 64 19 62 1 65 20 63 1 66 21 64 1 67 24 65 1 68 24 66 1 69 25 67 1 70 26 68 1 71 27 69 1 72 27 70 1 73 27 71 1 74 28 72 1 75 30 73 1 76 30 74 1 77 31 75 1 78 31 76 1 79 31 77 1 80 32 78 1 81 32 79 1 82 32 80 1 83 33 81 1 84 33 82 1 85 33 83 1 86 35 84 1 87 35 85 1 88 35 86 1 89 36 87 1 90 36 88 1 91 37 89 1 92 38 90 1 93 41 91 1 94 41 92 1 95 41 93 1 96 42 94 1 97 43 95 1 98 43 96 1 99 43 97 1 100 44 98 1 101 44 99 1 102 44 100 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 14 15 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:26 2004 @MOLECULE 14 15 1 21 22 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.1486 1.3025 1.4666 N.pl3 1 <1> -0.1999 2 N2 0.6863 2.3575 2.0073 N.2 1 <1> -0.1192 3 N3 1.8241 2.2566 1.4995 N.2 1 <1> -0.1740 4 C4 1.8553 1.1742 0.6123 C.2 1 <1> 0.1836 5 C5 0.6419 0.6057 0.6069 C.2 1 <1> 0.1891 6 N6 0.3912 -0.4780 -0.1758 N.am 1 <1> -0.2176 7 C7 1.3404 -0.9959 -0.9502 C.2 1 <1> 0.3142 8 N8 2.5638 -0.4757 -0.9877 N.am 1 <1> -0.2063 9 C9 2.8982 0.5835 -0.2561 C.2 1 <1> 0.2712 10 O10 4.0333 1.0553 -0.2996 O.2 1 <1> -0.3213 11 O11 1.0771 -1.9923 -1.6576 O.2 1 <1> -0.3176 12 C12 -0.9474 -1.0852 -0.1656 C.3 1 <1> 0.0615 13 C13 -1.8293 -0.3914 -1.2027 C.3 1 <1> 0.0653 14 O14 -3.1336 -0.9775 -1.1880 O.3 1 <1> -0.3929 15 H15 -1.1375 1.1185 1.6882 H 1 <1> 0.2212 16 H16 3.2513 -0.8925 -1.5824 H 1 <1> 0.2066 17 H17 -0.8744 -2.1534 -0.4178 H 1 <1> 0.0555 18 H18 -1.4041 -0.9647 0.8278 H 1 <1> 0.0555 19 H19 -1.9170 0.6783 -0.9621 H 1 <1> 0.0578 20 H20 -1.3944 -0.5158 -2.2053 H 1 <1> 0.0578 21 H21 -3.6759 -0.5415 -1.8348 H 1 <1> 0.2095 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 4 1 11 9 10 2 12 7 11 2 13 6 12 1 14 12 13 1 15 13 14 1 16 1 15 1 17 8 16 1 18 12 17 1 19 12 18 1 20 13 19 1 21 13 20 1 22 14 21 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 18 18 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:26 2004 @MOLECULE 18 18 1 41 41 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -1.5957 -0.6684 -0.1309 N.4 1 <1> 0.2428 2 C2 -2.8217 0.1350 -0.0199 C.3 1 <1> -0.0075 3 C3 -3.7346 -0.4732 1.0438 C.3 1 <1> 0.0872 4 O4 -4.7355 0.4788 1.4138 O.3 1 <1> -0.3777 5 C5 -5.6069 -0.0271 2.4286 C.3 1 <1> 0.0367 6 C6 -0.5645 0.1062 -0.8362 C.3 1 <1> 0.0517 7 C7 0.8000 -0.4405 -0.4906 C.2 1 <1> 0.2558 8 O8 0.9236 -1.2510 0.4263 O.2 1 <1> -0.3252 9 N9 1.8682 -0.0455 -1.1776 N.am 1 <1> -0.2550 10 C10 3.1477 -0.5530 -0.8496 C.ar 1 <1> 0.0597 11 C11 3.9052 0.0564 0.1578 C.ar 1 <1> -0.0295 12 C12 5.1711 -0.4457 0.4824 C.ar 1 <1> -0.0642 13 C13 5.6796 -1.5571 -0.2005 C.ar 1 <1> -0.0689 14 C14 4.9221 -2.1664 -1.2079 C.ar 1 <1> -0.0642 15 C15 3.6561 -1.6643 -1.5325 C.ar 1 <1> -0.0295 16 C16 2.8391 -2.3216 -2.6191 C.3 1 <1> -0.0399 17 C17 3.3568 1.2551 0.8944 C.3 1 <1> -0.0399 18 C18 -1.8828 -1.8994 -0.8814 C.3 1 <1> -0.0423 19 H19 -1.2666 -0.9192 0.7882 H 1 <1> 0.2039 20 H20 -2.5680 1.1639 0.2748 H 1 <1> 0.0837 21 H21 -3.3524 0.1408 -0.9834 H 1 <1> 0.0837 22 H22 -4.2280 -1.3709 0.6429 H 1 <1> 0.0613 23 H23 -3.1458 -0.7353 1.9351 H 1 <1> 0.0613 24 H24 -6.3542 0.7416 2.6748 H 1 <1> 0.0524 25 H25 -6.1249 -0.9264 2.0641 H 1 <1> 0.0524 26 H26 -5.0293 -0.2678 3.3332 H 1 <1> 0.0524 27 H27 -0.7155 0.0257 -1.9228 H 1 <1> 0.0940 28 H28 -0.6140 1.1609 -0.5278 H 1 <1> 0.0940 29 H29 1.7671 0.6101 -1.9259 H 1 <1> 0.2008 30 H30 5.7576 0.0261 1.2625 H 1 <1> 0.0579 31 H31 6.6598 -1.9458 0.0508 H 1 <1> 0.0576 32 H32 5.3158 -3.0269 -1.7366 H 1 <1> 0.0579 33 H33 3.4065 -3.1695 -3.0305 H 1 <1> 0.0273 34 H34 1.8912 -2.6932 -2.2029 H 1 <1> 0.0273 35 H35 2.6377 -1.6007 -3.4251 H 1 <1> 0.0273 36 H36 2.3589 1.4934 0.4977 H 1 <1> 0.0273 37 H37 3.2710 1.0290 1.9675 H 1 <1> 0.0273 38 H38 4.0178 2.1216 0.7454 H 1 <1> 0.0273 39 H39 -2.6548 -2.4727 -0.3472 H 1 <1> 0.0778 40 H40 -2.2540 -1.6483 -1.8859 H 1 <1> 0.0778 41 H41 -0.9724 -2.5116 -0.9602 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 9 10 1 10 10 11 ar 11 11 12 ar 12 12 13 ar 13 13 14 ar 14 14 15 ar 15 15 10 ar 16 15 16 1 17 11 17 1 18 1 18 1 19 1 19 1 20 2 20 1 21 2 21 1 22 3 22 1 23 3 23 1 24 5 24 1 25 5 25 1 26 5 26 1 27 6 27 1 28 6 28 1 29 9 29 1 30 12 30 1 31 13 31 1 32 14 32 1 33 16 33 1 34 16 34 1 35 16 35 1 36 17 36 1 37 17 37 1 38 17 38 1 39 18 39 1 40 18 40 1 41 18 41 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 29 30 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:26 2004 @MOLECULE 29 30 1 46 47 1 0 0 SMALL GASTEIGER @ATOM 1 N1 2.7019 3.0923 0.8286 N.am 1 <1> -0.2843 2 C2 4.1426 3.2243 0.5679 C.3 1 <1> 0.0540 3 C3 4.5725 1.7964 0.1835 C.3 1 <1> 0.1114 4 N4 3.3234 1.0266 0.2726 N.am 1 <1> -0.1894 5 C5 2.3288 1.8298 0.6395 C.2 1 <1> 0.2993 6 O6 1.1527 1.4349 0.7924 O.2 1 <1> -0.3232 7 C7 3.2057 -0.2747 0.0243 C.2 1 <1> 0.2645 8 O8 4.0863 -0.8636 -0.6007 O.2 1 <1> -0.3247 9 C9 1.9911 -1.0291 0.5097 C.3 1 <1> 0.0586 10 N10 0.8919 -0.8585 -0.4514 N.4 1 <1> 0.2424 11 C11 -0.3887 -1.1376 0.2142 C.3 1 <1> 0.0157 12 C12 -1.5171 -0.4308 -0.5355 C.3 1 <1> -0.0016 13 C13 -2.8419 -0.6828 0.1829 C.3 1 <1> -0.0224 14 C14 -3.9623 -0.0160 -0.5789 C.ar 1 <1> -0.0472 15 C15 -4.2945 1.3173 -0.3108 C.ar 1 <1> -0.0586 16 C16 -5.3333 1.9355 -1.0171 C.ar 1 <1> -0.0615 17 C17 -6.0398 1.2204 -1.9915 C.ar 1 <1> -0.0617 18 C18 -5.7076 -0.1130 -2.2595 C.ar 1 <1> -0.0615 19 C19 -4.6688 -0.7312 -1.5533 C.ar 1 <1> -0.0586 20 C20 -0.6410 -2.6263 0.2162 C.2 1 <1> 0.0909 21 O21 -0.5975 -3.2538 -0.8291 O.co2 1 <1> -0.5407 22 O22 -0.9086 -3.2489 1.3490 O.co2 1 <1> -0.5407 23 C23 2.3302 -2.5115 0.6366 C.3 1 <1> -0.0108 24 C24 5.6342 1.2579 1.1125 C.2 1 <1> 0.0730 25 O25 5.4031 1.1500 2.3055 O.co2 1 <1> -0.5437 26 O26 6.8123 0.9040 0.6337 O.co2 1 <1> -0.5437 27 H27 5.0037 1.7568 -0.8147 H 1 <1> 0.0650 28 H28 1.6876 -0.6421 1.4802 H 1 <1> 0.0974 29 H29 -0.3513 -0.7747 1.2393 H 1 <1> 0.0897 30 H30 2.0954 3.8375 1.1057 H 1 <1> 0.1751 31 H31 4.3355 3.9185 -0.2633 H 1 <1> 0.0534 32 H32 4.6817 3.5569 1.4671 H 1 <1> 0.0534 33 H33 0.8816 0.0893 -0.7942 H 1 <1> 0.2028 34 H34 1.0069 -1.5006 -1.2198 H 1 <1> 0.2028 35 H35 -1.3266 0.6522 -0.5615 H 1 <1> 0.0325 36 H36 -1.5875 -0.8239 -1.5604 H 1 <1> 0.0325 37 H37 -3.0394 -1.7637 0.2329 H 1 <1> 0.0315 38 H38 -2.8017 -0.2615 1.1982 H 1 <1> 0.0315 39 H39 -3.7474 1.8710 0.4436 H 1 <1> 0.0620 40 H40 -5.5906 2.9679 -0.8095 H 1 <1> 0.0618 41 H41 -6.8440 1.6991 -2.5385 H 1 <1> 0.0618 42 H42 -6.2548 -0.6668 -3.0138 H 1 <1> 0.0618 43 H43 -4.4115 -1.7636 -1.7609 H 1 <1> 0.0620 44 H44 3.1529 -2.6303 1.3570 H 1 <1> 0.0291 45 H45 1.4531 -3.0672 0.9998 H 1 <1> 0.0291 46 H46 2.6481 -2.9084 -0.3387 H 1 <1> 0.0291 @BOND 1 1 2 1 2 2 3 1 3 3 27 1 4 3 4 1 5 4 5 1 6 5 1 1 7 5 6 2 8 4 7 1 9 7 8 2 10 7 9 1 11 9 28 1 12 9 10 1 13 10 11 1 14 11 29 1 15 11 12 1 16 12 13 1 17 13 14 1 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 14 ar 24 11 20 1 25 20 21 1 26 20 22 1 27 9 23 1 28 3 24 1 29 24 25 1 30 24 26 1 31 1 30 1 32 2 31 1 33 2 32 1 34 10 33 1 35 10 34 1 36 12 35 1 37 12 36 1 38 13 37 1 39 13 38 1 40 15 39 1 41 16 40 1 42 17 41 1 43 18 42 1 44 19 43 1 45 23 44 1 46 23 45 1 47 23 46 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 29 30 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:26 2004 @MOLECULE 29 30 1 47 48 1 0 0 SMALL GASTEIGER @ATOM 1 N1 3.4472 1.0684 -0.0309 N.am 1 <1> -0.1976 2 C2 4.7129 1.8156 -0.0593 C.3 1 <1> 0.0956 3 C3 4.4234 3.1933 0.5649 C.3 1 <1> -0.0125 4 C4 2.8890 3.2774 0.4638 C.3 1 <1> 0.0339 5 C5 2.4166 1.8580 0.2578 C.2 1 <1> 0.2198 6 O6 1.2475 1.4858 0.3445 O.2 1 <1> -0.3297 7 C7 5.7575 1.0904 0.7549 C.2 1 <1> 0.0719 8 O8 5.5414 0.8231 1.9255 O.co2 1 <1> -0.5438 9 O9 6.9046 0.7457 0.2000 O.co2 1 <1> -0.5438 10 C10 3.3452 -0.2368 -0.2650 C.2 1 <1> 0.2676 11 O11 4.2140 -0.8145 -0.9165 O.2 1 <1> -0.3235 12 C12 2.1628 -1.0095 0.2688 C.3 1 <1> 0.0595 13 N13 1.0736 -0.9821 -0.7180 N.4 1 <1> 0.2425 14 C14 -0.2050 -1.2502 -0.0440 C.3 1 <1> 0.0157 15 C15 -1.3486 -0.6603 -0.8681 C.3 1 <1> -0.0016 16 C16 -2.6735 -0.9006 -0.1458 C.3 1 <1> -0.0224 17 C17 -3.8072 -0.3498 -0.9773 C.ar 1 <1> -0.0472 18 C18 -4.1954 0.9876 -0.8334 C.ar 1 <1> -0.0586 19 C19 -5.2465 1.4983 -1.6043 C.ar 1 <1> -0.0615 20 C20 -5.9094 0.6717 -2.5193 C.ar 1 <1> -0.0617 21 C21 -5.5213 -0.6657 -2.6632 C.ar 1 <1> -0.0615 22 C22 -4.4702 -1.1764 -1.8923 C.ar 1 <1> -0.0586 23 C23 -0.3995 -2.7414 0.0918 C.2 1 <1> 0.0909 24 O24 -0.3130 -3.4598 -0.8905 O.co2 1 <1> -0.5407 25 O25 -0.6631 -3.2678 1.2732 O.co2 1 <1> -0.5407 26 C26 2.5760 -2.4550 0.5304 C.3 1 <1> -0.0107 27 H27 5.0493 1.9369 -1.0868 H 1 <1> 0.0639 28 H28 1.8225 -0.5559 1.1973 H 1 <1> 0.0975 29 H29 -0.1970 -0.7941 0.9437 H 1 <1> 0.0897 30 H30 4.7469 3.2381 1.6153 H 1 <1> 0.0299 31 H31 4.8958 4.0048 -0.0079 H 1 <1> 0.0299 32 H32 2.4588 3.6831 1.3913 H 1 <1> 0.0385 33 H33 2.5881 3.8989 -0.3924 H 1 <1> 0.0385 34 H34 1.0290 -0.0738 -1.1528 H 1 <1> 0.2029 35 H35 1.2284 -1.6909 -1.4178 H 1 <1> 0.2029 36 H36 -1.2007 0.4229 -0.9896 H 1 <1> 0.0325 37 H37 -1.3873 -1.1465 -1.8540 H 1 <1> 0.0325 38 H38 -2.8294 -1.9799 -0.0017 H 1 <1> 0.0315 39 H39 -2.6654 -0.3895 0.8282 H 1 <1> 0.0315 40 H40 -3.6821 1.6277 -0.1250 H 1 <1> 0.0620 41 H41 -5.5471 2.5338 -1.4927 H 1 <1> 0.0618 42 H42 -6.7232 1.0672 -3.1163 H 1 <1> 0.0618 43 H43 -6.0347 -1.3058 -3.3715 H 1 <1> 0.0618 44 H44 -4.1697 -2.2119 -2.0039 H 1 <1> 0.0620 45 H45 3.3908 -2.4664 1.2693 H 1 <1> 0.0291 46 H46 1.7226 -3.0227 0.9295 H 1 <1> 0.0291 47 H47 2.9314 -2.9181 -0.4019 H 1 <1> 0.0291 @BOND 1 1 2 1 2 2 27 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 1 1 7 5 6 2 8 2 7 1 9 7 8 1 10 7 9 1 11 1 10 1 12 10 11 2 13 10 12 1 14 12 28 1 15 12 13 1 16 13 14 1 17 14 29 1 18 14 15 1 19 15 16 1 20 16 17 1 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 22 17 ar 27 14 23 1 28 23 24 1 29 23 25 1 30 12 26 1 31 3 30 1 32 3 31 1 33 4 32 1 34 4 33 1 35 13 34 1 36 13 35 1 37 15 36 1 38 15 37 1 39 16 38 1 40 16 39 1 41 18 40 1 42 19 41 1 43 20 42 1 44 21 43 1 45 22 44 1 46 26 45 1 47 26 46 1 48 26 47 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 16 17 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:26 2004 @MOLECULE 16 17 1 25 26 1 0 0 SMALL GASTEIGER @ATOM 1 S1 1.1865 -0.4978 -0.4848 S.3 1 <1> -0.1005 2 C2 2.8057 0.0143 0.0138 C.ar 1 <1> 0.0217 3 C3 2.6324 1.0199 0.9723 C.ar 1 <1> 0.0481 4 C4 3.7488 1.6277 1.5590 C.ar 1 <1> -0.0408 5 C5 5.0386 1.2298 1.1873 C.ar 1 <1> -0.0547 6 C6 5.2119 0.2242 0.2288 C.ar 1 <1> -0.0548 7 C7 4.0955 -0.3836 -0.3580 C.ar 1 <1> -0.0434 8 C8 1.2302 1.3669 1.2947 C.2 1 <1> 0.1851 9 C9 0.2283 0.5819 0.5395 C.2 1 <1> 0.0714 10 C10 -1.1067 0.6691 0.6145 C.2 1 <1> 0.0332 11 N11 -1.8851 -0.1353 -0.1579 N.pl3 1 <1> -0.2541 12 N12 -3.2534 0.1631 0.0768 N.am 1 <1> -0.2289 13 C13 -4.2236 -0.5710 -0.5310 C.2 1 <1> 0.1554 14 S14 -3.7956 -1.8484 -1.5842 S.2 1 <1> -0.1244 15 N15 -5.5341 -0.2892 -0.3012 N.am 1 <1> -0.3313 16 O16 0.9251 2.2299 2.1163 O.2 1 <1> -0.3355 17 H17 3.6146 2.4064 2.3011 H 1 <1> 0.0661 18 H18 5.9030 1.7003 1.6416 H 1 <1> 0.0651 19 H19 6.2106 -0.0839 -0.0590 H 1 <1> 0.0651 20 H20 4.2297 -1.1622 -1.1002 H 1 <1> 0.0660 21 H21 -1.5684 1.3841 1.2939 H 1 <1> 0.0711 22 H22 -1.5361 -0.8504 -0.8120 H 1 <1> 0.1937 23 H23 -3.5036 0.9131 0.6891 H 1 <1> 0.1970 24 H24 -6.2474 -0.8290 -0.7481 H 1 <1> 0.1647 25 H25 -5.7844 0.4578 0.3147 H 1 <1> 0.1647 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 3 8 1 9 8 9 1 10 9 1 1 11 9 10 2 12 10 11 1 13 11 12 1 14 12 13 1 15 13 14 2 16 13 15 1 17 8 16 2 18 4 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 10 21 1 23 11 22 1 24 12 23 1 25 15 24 1 26 15 25 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 33 35 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:26 2004 @MOLECULE 33 35 1 40 43 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -4.6673 0.9323 -0.2984 N.pl3 1 <1> -0.3079 2 C2 -3.5059 1.4042 -0.9548 C.ar 1 <1> 0.0515 3 C3 -2.4327 0.6258 -0.5050 C.ar 1 <1> -0.0012 4 C4 -3.0125 -0.3384 0.4564 C.2 1 <1> -0.0271 5 C5 -4.3287 -0.0962 0.5244 C.2 1 <1> 0.0056 6 C6 -1.9310 -1.2873 0.9147 C.3 1 <1> 0.0143 7 C7 -0.5506 -0.6145 1.0295 C.3 1 <1> -0.0112 8 N8 0.4930 -1.5011 1.5641 N.4 1 <1> 0.2361 9 C9 1.7611 -0.7944 1.7954 C.3 1 <1> -0.0276 10 C10 2.2991 -0.1896 0.4853 C.3 1 <1> 0.0167 11 C11 1.2493 0.7132 -0.1889 C.3 1 <1> -0.0325 12 C12 -0.1088 -0.0021 -0.3127 C.3 1 <1> 0.0259 13 C13 -1.1414 0.8678 -0.9889 C.ar 1 <1> -0.0377 14 C14 -0.9234 1.8881 -1.9224 C.ar 1 <1> -0.0653 15 C15 -1.9967 2.6664 -2.3721 C.ar 1 <1> -0.0670 16 C16 -3.2880 2.4245 -1.8883 C.ar 1 <1> -0.0419 17 C17 3.5717 0.6090 0.7638 C.3 1 <1> 0.0566 18 C18 4.5915 -0.2777 1.3165 C.1 1 <1> 0.0724 19 N19 5.4017 -0.9822 1.7556 N.1 1 <1> -0.2357 20 C20 0.0268 -2.0964 2.8248 C.3 1 <1> -0.0428 21 H21 -5.6181 1.3081 -0.4239 H 1 <1> 0.1869 22 H22 -5.0293 -0.6461 1.1510 H 1 <1> 0.0718 23 H23 -2.1995 -1.6836 1.9051 H 1 <1> 0.0361 24 H24 -1.8484 -2.1114 0.1908 H 1 <1> 0.0361 25 H25 -0.6581 0.2228 1.7347 H 1 <1> 0.0859 26 H26 0.6538 -2.2462 0.9046 H 1 <1> 0.2034 27 H27 1.6006 0.0205 2.5166 H 1 <1> 0.0817 28 H28 2.5082 -1.5003 2.1872 H 1 <1> 0.0817 29 H29 1.1093 1.6225 0.4139 H 1 <1> 0.0277 30 H30 1.5938 0.9818 -1.1984 H 1 <1> 0.0277 31 H31 2.5972 -0.9843 -0.1954 H 1 <1> 0.0367 32 H32 0.0413 -0.8486 -0.9989 H 1 <1> 0.0398 33 H33 0.0764 2.0755 -2.2970 H 1 <1> 0.0578 34 H34 -1.8279 3.4564 -3.0949 H 1 <1> 0.0576 35 H35 -4.1190 3.0272 -2.2365 H 1 <1> 0.0599 36 H36 3.9497 1.0467 -0.1719 H 1 <1> 0.0474 37 H37 3.3602 1.4058 1.4920 H 1 <1> 0.0474 38 H38 -0.9218 -2.6229 2.6430 H 1 <1> 0.0778 39 H39 0.7703 -2.8164 3.1972 H 1 <1> 0.0778 40 H40 -0.1391 -1.3076 3.5733 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 3 ar 3 3 4 1 4 4 5 2 5 5 1 1 6 4 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 31 1 12 10 11 1 13 11 12 1 14 12 7 1 15 12 13 1 16 13 3 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 2 ar 21 10 17 1 22 17 18 1 23 18 19 3 24 8 20 1 25 1 21 1 26 5 22 1 27 6 23 1 28 6 24 1 29 7 25 1 30 8 26 1 31 9 27 1 32 9 28 1 33 11 29 1 34 11 30 1 35 12 32 1 36 14 33 1 37 15 34 1 38 16 35 1 39 17 36 1 40 17 37 1 41 20 38 1 42 20 39 1 43 20 40 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 18 20 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:26 2004 @MOLECULE 18 20 1 34 36 1 0 0 SMALL GASTEIGER @ATOM 1 N1 4.0554 0.5811 0.4391 N.am 1 <1> -0.2605 2 C2 2.7439 0.1547 0.1223 C.ar 1 <1> 0.0514 3 C3 1.6427 0.7537 0.7456 C.ar 1 <1> -0.0114 4 C4 0.3453 0.3313 0.4317 C.ar 1 <1> -0.0440 5 C5 0.1493 -0.6902 -0.5055 C.ar 1 <1> 0.0284 6 C6 1.2505 -1.2892 -1.1287 C.ar 1 <1> -0.0510 7 C7 2.5478 -0.8668 -0.8148 C.ar 1 <1> -0.0474 8 N8 -1.1620 -1.1171 -0.8227 N.pl3 1 <1> -0.3204 9 C9 -2.0976 -1.6265 0.1902 C.3 1 <1> 0.0250 10 C10 -3.4583 -0.9055 0.1733 C.3 1 <1> -0.0077 11 C11 -4.0520 -0.9045 -1.2472 C.3 1 <1> 0.0587 12 C12 -3.0476 -0.3512 -2.2750 C.3 1 <1> -0.0077 13 C13 -1.6972 -1.0866 -2.1915 C.3 1 <1> 0.0250 14 O14 -5.2322 -0.0971 -1.2623 O.3 1 <1> -0.3917 15 C15 1.8812 1.8309 1.7320 C.2 1 <1> -0.0512 16 C16 3.1369 2.2092 2.0074 C.2 1 <1> 0.0075 17 C17 4.2722 1.5489 1.3252 C.2 1 <1> 0.2325 18 O18 5.4241 1.8976 1.5794 O.2 1 <1> -0.3281 19 H19 4.8346 0.1462 -0.0122 H 1 <1> 0.1990 20 H20 -0.5074 0.7951 0.9142 H 1 <1> 0.0556 21 H21 1.0987 -2.0801 -1.8543 H 1 <1> 0.0550 22 H22 3.4005 -1.3307 -1.2973 H 1 <1> 0.0553 23 H23 -2.2778 -2.6955 0.0037 H 1 <1> 0.0507 24 H24 -1.6534 -1.4893 1.1871 H 1 <1> 0.0507 25 H25 -4.1578 -1.4235 0.8458 H 1 <1> 0.0309 26 H26 -3.3268 0.1367 0.4995 H 1 <1> 0.0309 27 H27 -4.3270 -1.9324 -1.5260 H 1 <1> 0.0594 28 H28 -3.4531 -0.4837 -3.2889 H 1 <1> 0.0309 29 H29 -2.8743 0.7168 -2.0770 H 1 <1> 0.0309 30 H30 -1.8305 -2.1244 -2.5308 H 1 <1> 0.0507 31 H31 -0.9669 -0.5729 -2.8339 H 1 <1> 0.0507 32 H32 -5.8500 -0.4405 -0.6275 H 1 <1> 0.2098 33 H33 1.0417 2.3130 2.2308 H 1 <1> 0.0608 34 H34 3.3216 3.0010 2.7318 H 1 <1> 0.0711 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 8 1 15 11 14 1 16 3 15 1 17 15 16 2 18 16 17 1 19 17 1 1 20 17 18 2 21 1 19 1 22 4 20 1 23 6 21 1 24 7 22 1 25 9 23 1 26 9 24 1 27 10 25 1 28 10 26 1 29 11 27 1 30 12 28 1 31 12 29 1 32 13 30 1 33 13 31 1 34 14 32 1 35 15 33 1 36 16 34 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 23 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:26 2004 @MOLECULE 22 23 1 39 40 1 0 0 SMALL GASTEIGER @ATOM 1 S1 0.3767 1.3582 -0.8128 S.3 1 <1> -0.1382 2 C2 -1.1273 0.5675 -0.1606 C.3 1 <1> 0.0123 3 C3 -2.3245 1.4912 -0.3804 C.3 1 <1> 0.0342 4 N4 -3.5504 0.8220 0.0783 N.am 1 <1> -0.2987 5 C5 -4.7244 1.4377 -0.0299 C.2 1 <1> 0.1902 6 O6 -4.7846 2.5662 -0.5155 O.2 1 <1> -0.3389 7 C7 -5.9833 0.7512 0.4433 C.3 1 <1> 0.0135 8 C8 1.7658 0.2942 -0.5456 C.2 1 <1> 0.0070 9 C9 3.0328 0.5682 -0.8851 C.2 1 <1> 0.0814 10 N10 3.9040 -0.4257 -0.5645 N.am 1 <1> -0.2386 11 C11 3.1824 -1.5350 0.0755 C.3 1 <1> 0.0881 12 C12 1.7148 -1.0691 0.1016 C.3 1 <1> 0.0098 13 C13 4.0669 -1.3017 1.2769 C.2 1 <1> 0.0511 14 C14 4.6873 -0.2132 0.4892 C.2 1 <1> 0.2398 15 O15 5.5904 0.5888 0.7220 O.2 1 <1> -0.3280 16 C16 4.2199 -1.8353 2.4965 C.2 1 <1> -0.0337 17 C17 3.3454 -2.9868 2.9319 C.3 1 <1> 0.0664 18 O18 4.1588 -4.1373 3.1760 O.3 1 <1> -0.3907 19 C19 5.2667 -1.2852 3.4355 C.3 1 <1> -0.0403 20 C20 3.4436 1.8282 -1.5439 C.2 1 <1> 0.0878 21 O21 4.5978 1.9770 -1.9100 O.co2 1 <1> -0.5417 22 O22 2.5611 2.7911 -1.7354 O.co2 1 <1> -0.5417 23 H23 -1.3082 -0.3812 -0.6870 H 1 <1> 0.0383 24 H24 -1.0138 0.3823 0.9177 H 1 <1> 0.0383 25 H25 -2.1896 2.4197 0.1937 H 1 <1> 0.0521 26 H26 -2.4249 1.7234 -1.4509 H 1 <1> 0.0521 27 H27 -3.5017 -0.0961 0.4717 H 1 <1> 0.1787 28 H28 -6.8413 1.4173 0.2697 H 1 <1> 0.0338 29 H29 -6.1352 -0.1823 -0.1183 H 1 <1> 0.0338 30 H30 -5.9104 0.5341 1.5192 H 1 <1> 0.0338 31 H31 3.2808 -2.5425 -0.3548 H 1 <1> 0.0640 32 H32 1.0712 -1.7451 -0.4804 H 1 <1> 0.0352 33 H33 1.3398 -0.9894 1.1326 H 1 <1> 0.0352 34 H34 2.8150 -2.7227 3.8586 H 1 <1> 0.0605 35 H35 2.6204 -3.2250 2.1397 H 1 <1> 0.0605 36 H36 3.6024 -4.8571 3.4493 H 1 <1> 0.2098 37 H37 5.7942 -0.4577 2.9385 H 1 <1> 0.0276 38 H38 4.7880 -0.9065 4.3506 H 1 <1> 0.0276 39 H39 5.9928 -2.0714 3.6898 H 1 <1> 0.0276 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 1 8 1 8 8 9 2 9 9 10 1 10 10 11 1 11 11 12 1 12 12 8 1 13 11 13 1 14 13 14 1 15 14 10 1 16 14 15 2 17 13 16 2 18 16 17 1 19 17 18 1 20 16 19 1 21 9 20 1 22 20 21 1 23 20 22 1 24 2 23 1 25 2 24 1 26 3 25 1 27 3 26 1 28 4 27 1 29 7 28 1 30 7 29 1 31 7 30 1 32 11 31 1 33 12 32 1 34 12 33 1 35 17 34 1 36 17 35 1 37 18 36 1 38 19 37 1 39 19 38 1 40 19 39 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 36 40 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:26 2004 @MOLECULE 36 40 1 74 78 1 0 0 SMALL GASTEIGER @ATOM 1 N1 7.8129 -0.0519 -1.8626 N.am 1 <1> -0.2780 2 C2 7.6991 0.7429 -0.6312 C.3 1 <1> 0.1056 3 N3 6.2990 1.1850 -0.5887 N.pl3 1 <1> -0.2831 4 C4 5.5491 0.3283 -1.5185 C.3 1 <1> 0.1344 5 C5 4.7812 -0.7488 -0.7300 C.3 1 <1> 0.0225 6 C6 3.5955 -0.1403 0.0416 C.3 1 <1> -0.0290 7 N7 2.7029 0.6129 -0.8514 N.4 1 <1> 0.2354 8 C8 3.4193 1.7094 -1.5187 C.3 1 <1> -0.0290 9 C9 4.5953 1.1901 -2.3666 C.3 1 <1> 0.0225 10 C10 1.5895 1.1735 -0.0724 C.3 1 <1> -0.0319 11 C11 0.6432 0.0489 0.3454 C.3 1 <1> -0.0116 12 C12 -0.7627 0.6136 0.5441 C.3 1 <1> -0.0369 13 C13 -1.6977 -0.5006 1.0122 C.3 1 <1> 0.0117 14 C14 -3.0670 0.0735 1.2866 C.ar 1 <1> -0.0329 15 C15 -3.6481 0.9640 0.3759 C.ar 1 <1> -0.0489 16 C16 -4.9177 1.4964 0.6303 C.ar 1 <1> -0.0279 17 C17 -5.6063 1.1382 1.7955 C.ar 1 <1> 0.0683 18 C18 -5.0252 0.2477 2.7062 C.ar 1 <1> -0.0279 19 C19 -3.7556 -0.2846 2.4518 C.ar 1 <1> -0.0489 20 O20 -6.8487 1.6591 2.0444 O.3 1 <1> -0.3631 21 C21 -7.4005 2.5664 1.0867 C.3 1 <1> 0.0315 22 C22 -1.8006 -1.5561 -0.0627 C.ar 1 <1> -0.0395 23 C23 -1.7560 -2.9124 0.2815 C.ar 1 <1> -0.0577 24 C24 -1.8514 -3.8910 -0.7152 C.ar 1 <1> -0.0586 25 C25 -1.9915 -3.5133 -2.0559 C.ar 1 <1> -0.0504 26 C26 -2.0361 -2.1570 -2.4001 C.ar 1 <1> -0.0586 27 C27 -1.9406 -1.1784 -1.4035 C.ar 1 <1> -0.0577 28 C28 -2.0944 -4.5687 -3.1309 C.3 1 <1> -0.0397 29 C29 6.6148 -0.3002 -2.3841 C.2 1 <1> 0.2227 30 O30 6.4071 -0.9424 -3.4124 O.2 1 <1> -0.3357 31 C31 5.7722 2.2363 0.1983 C.ar 1 <1> 0.0373 32 C32 5.6288 3.5167 -0.3494 C.ar 1 <1> -0.0464 33 C33 5.1076 4.5568 0.4293 C.ar 1 <1> -0.0695 34 C34 4.7296 4.3165 1.7557 C.ar 1 <1> -0.0715 35 C35 4.8729 3.0361 2.3034 C.ar 1 <1> -0.0695 36 C36 5.3942 1.9960 1.5247 C.ar 1 <1> -0.0464 37 H37 8.6773 -0.3647 -2.2563 H 1 <1> 0.1807 38 H38 7.9264 0.1300 0.2535 H 1 <1> 0.0773 39 H39 8.3677 1.6157 -0.6647 H 1 <1> 0.0773 40 H40 4.3905 -1.5031 -1.4288 H 1 <1> 0.0348 41 H41 5.4596 -1.2239 -0.0061 H 1 <1> 0.0348 42 H42 3.0149 -0.9471 0.5126 H 1 <1> 0.0815 43 H43 3.9762 0.5467 0.8117 H 1 <1> 0.0815 44 H44 2.3255 -0.0112 -1.5472 H 1 <1> 0.2033 45 H45 2.7250 2.2455 -2.1824 H 1 <1> 0.0815 46 H46 3.8184 2.3974 -0.7589 H 1 <1> 0.0815 47 H47 4.2081 0.5737 -3.1912 H 1 <1> 0.0348 48 H48 5.1609 2.0431 -2.7696 H 1 <1> 0.0348 49 H49 1.9774 1.6665 0.8312 H 1 <1> 0.0814 50 H50 1.0330 1.8978 -0.6852 H 1 <1> 0.0814 51 H51 0.6098 -0.7213 -0.4392 H 1 <1> 0.0317 52 H52 0.9858 -0.3945 1.2919 H 1 <1> 0.0317 53 H53 -0.7422 1.4053 1.3074 H 1 <1> 0.0276 54 H54 -1.1397 1.0188 -0.4065 H 1 <1> 0.0276 55 H55 -1.2975 -0.9648 1.9256 H 1 <1> 0.0402 56 H56 -3.1150 1.2413 -0.5263 H 1 <1> 0.0659 57 H57 -5.3676 2.1859 -0.0749 H 1 <1> 0.0678 58 H58 -5.5583 -0.0297 3.6084 H 1 <1> 0.0678 59 H59 -3.3057 -0.9740 3.1570 H 1 <1> 0.0659 60 H60 -8.3936 2.8906 1.4313 H 1 <1> 0.0490 61 H61 -6.7504 3.4481 0.9874 H 1 <1> 0.0490 62 H62 -7.5051 2.0660 0.1128 H 1 <1> 0.0490 63 H63 -1.6476 -3.2049 1.3197 H 1 <1> 0.0621 64 H64 -1.8168 -4.9412 -0.4487 H 1 <1> 0.0620 65 H65 -2.1446 -1.8646 -3.4383 H 1 <1> 0.0620 66 H66 -1.9751 -0.1282 -1.6700 H 1 <1> 0.0621 67 H67 -2.0396 -5.5628 -2.6632 H 1 <1> 0.0278 68 H68 -3.0546 -4.4738 -3.6591 H 1 <1> 0.0278 69 H69 -1.2627 -4.4615 -3.8427 H 1 <1> 0.0278 70 H70 5.9213 3.7027 -1.3765 H 1 <1> 0.0586 71 H71 4.9967 5.5482 0.0052 H 1 <1> 0.0565 72 H72 4.3260 5.1219 2.3586 H 1 <1> 0.0564 73 H73 4.5802 2.8500 3.3304 H 1 <1> 0.0565 74 H74 5.5052 1.0046 1.9488 H 1 <1> 0.0586 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 4 1 10 7 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 14 ar 21 17 20 1 22 20 21 1 23 13 22 1 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 26 27 ar 29 27 22 ar 30 25 28 1 31 4 29 1 32 29 1 1 33 29 30 2 34 3 31 1 35 31 32 ar 36 32 33 ar 37 33 34 ar 38 34 35 ar 39 35 36 ar 40 36 31 ar 41 1 37 1 42 2 38 1 43 2 39 1 44 5 40 1 45 5 41 1 46 6 42 1 47 6 43 1 48 7 44 1 49 8 45 1 50 8 46 1 51 9 47 1 52 9 48 1 53 10 49 1 54 10 50 1 55 11 51 1 56 11 52 1 57 12 53 1 58 12 54 1 59 13 55 1 60 15 56 1 61 16 57 1 62 18 58 1 63 19 59 1 64 21 60 1 65 21 61 1 66 21 62 1 67 23 63 1 68 24 64 1 69 26 65 1 70 27 66 1 71 28 67 1 72 28 68 1 73 28 69 1 74 32 70 1 75 33 71 1 76 34 72 1 77 35 73 1 78 36 74 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 80 81 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:26 2004 @MOLECULE 80 81 1 158 159 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -6.8843 -1.6132 1.7697 N.am 1 <1> -0.2739 2 C2 -7.9550 -2.5567 2.1222 C.3 1 <1> 0.1174 3 C3 -7.3493 -3.7833 2.8031 C.3 1 <1> -0.0177 4 C4 -8.4622 -4.7640 3.1695 C.3 1 <1> -0.0218 5 C5 -7.8565 -5.9905 3.8503 C.3 1 <1> 0.0577 6 N6 -8.9272 -6.9341 4.2028 N.pl3 1 <1> -0.2383 7 C7 -8.6240 -8.1060 4.8227 C.cat 1 <1> 0.3211 8 N8 -7.3683 -8.3962 5.1078 N.pl3 1 <1> -0.2516 9 N9 -9.6146 -8.9789 5.1488 N.pl3 1 <1> -0.2516 10 C10 -8.9265 -1.8866 3.0640 C.2 1 <1> 0.2191 11 O11 -8.7402 -1.9379 4.2788 O.2 1 <1> -0.3360 12 N12 -9.9838 -1.2409 2.5802 N.am 1 <1> -0.2849 13 C13 -10.9191 -0.5721 3.4960 C.3 1 <1> 0.1151 14 C14 -10.4678 0.8703 3.7211 C.3 1 <1> -0.0182 15 C15 -11.4450 1.5681 4.6661 C.3 1 <1> -0.0441 16 C16 -12.0724 2.7644 3.9563 C.3 1 <1> -0.0626 17 C17 -10.6977 2.0476 5.9072 C.3 1 <1> -0.0626 18 C18 -12.3039 -0.5781 2.8940 C.2 1 <1> 0.2182 19 O19 -12.5061 -0.0310 1.8111 O.2 1 <1> -0.3360 20 N20 -13.3050 -1.1749 3.5348 N.am 1 <1> -0.2976 21 C21 -14.6531 -1.1807 2.9488 C.3 1 <1> 0.0234 22 C22 -15.6082 -1.9249 3.8775 C.3 1 <1> -0.0454 23 C23 -6.1648 -0.8894 2.8277 C.3 1 <1> 0.0188 24 C24 -6.5665 -1.4144 0.4936 C.2 1 <1> 0.2212 25 O25 -7.0448 -2.1373 -0.3790 O.2 1 <1> -0.3358 26 C26 -5.6186 -0.3013 0.1162 C.3 1 <1> 0.1152 27 N27 -4.3591 -0.8766 -0.3776 N.am 1 <1> -0.2849 28 C28 -3.2277 -0.1846 -0.2776 C.2 1 <1> 0.2189 29 O29 -3.2444 0.9595 0.1735 O.2 1 <1> -0.3360 30 C30 -1.9227 -0.8036 -0.7180 C.3 1 <1> 0.1151 31 N31 -1.5523 -0.2777 -2.0398 N.am 1 <1> -0.2849 32 C32 -0.8505 -1.0305 -2.8822 C.2 1 <1> 0.2192 33 O33 -0.5535 -2.1839 -2.5751 O.2 1 <1> -0.3360 34 C34 -0.4184 -0.4692 -4.2158 C.3 1 <1> 0.1188 35 N35 1.0409 -0.5872 -4.3475 N.am 1 <1> -0.2848 36 C36 1.7875 0.5059 -4.4770 C.2 1 <1> 0.2157 37 O37 1.2565 1.6153 -4.4903 O.2 1 <1> -0.3363 38 C38 3.2870 0.3850 -4.6077 C.3 1 <1> 0.1039 39 N39 3.8813 1.7268 -4.6925 N.am 1 <1> -0.2878 40 C40 5.1986 1.8643 -4.8131 C.2 1 <1> 0.2155 41 O41 5.9197 0.8686 -4.8538 O.2 1 <1> -0.3364 42 C42 5.8091 3.2426 -4.9002 C.3 1 <1> 0.1040 43 N43 7.2689 3.1249 -5.0275 N.am 1 <1> -0.2849 44 C44 8.0188 4.2194 -5.1202 C.2 1 <1> 0.2425 45 O45 7.4879 5.3288 -5.1402 O.2 1 <1> -0.3323 46 C46 9.5219 4.1002 -5.2010 C.3 1 <1> 0.0601 47 N47 9.9679 4.4384 -6.5602 N.4 1 <1> 0.2348 48 C48 9.2263 3.6262 -7.5356 C.3 1 <1> -0.0440 49 C49 10.1635 5.0607 -4.2006 C.3 1 <1> 0.0277 50 C50 11.6666 4.9415 -4.2814 C.ar 1 <1> -0.0343 51 C51 12.3402 4.0193 -3.4715 C.ar 1 <1> -0.0493 52 C52 13.7339 3.9087 -3.5464 C.ar 1 <1> -0.0282 53 C53 14.4539 4.7204 -4.4311 C.ar 1 <1> 0.0649 54 C54 13.7803 5.6426 -5.2410 C.ar 1 <1> -0.0282 55 C55 12.3867 5.7531 -5.1661 C.ar 1 <1> -0.0493 56 O56 15.8177 4.6122 -4.5044 O.3 1 <1> -0.3750 57 C57 -1.0961 -1.2501 -5.3408 C.3 1 <1> 0.0047 58 C58 -0.7040 -0.6565 -6.6727 C.ar 1 <1> -0.0446 59 C59 -1.4008 0.4469 -7.1797 C.ar 1 <1> -0.0585 60 C60 -1.0373 0.9973 -8.4146 C.ar 1 <1> -0.0615 61 C61 0.0231 0.4443 -9.1425 C.ar 1 <1> -0.0617 62 C62 0.7200 -0.6591 -8.6355 C.ar 1 <1> -0.0615 63 C63 0.3564 -1.2095 -7.4006 C.ar 1 <1> -0.0585 64 C64 -0.8291 -0.4591 0.2920 C.3 1 <1> -0.0182 65 C65 -0.6061 -1.6474 1.2264 C.3 1 <1> -0.0441 66 C66 -1.7509 -1.7252 2.2325 C.3 1 <1> -0.0626 67 C67 0.7139 -1.4684 1.9708 C.3 1 <1> -0.0626 68 C68 -6.2506 0.5565 -0.9790 C.3 1 <1> -0.0179 69 C69 -7.0659 1.6795 -0.3396 C.3 1 <1> -0.0218 70 C70 -7.7437 2.5034 -1.4335 C.3 1 <1> 0.0577 71 N71 -8.5280 3.5838 -0.8183 N.pl3 1 <1> -0.2383 72 C72 -9.2228 4.4511 -1.6023 C.cat 1 <1> 0.3211 73 N73 -9.1928 4.3227 -2.9157 N.pl3 1 <1> -0.2516 74 N74 -9.9484 5.4506 -1.0332 N.pl3 1 <1> -0.2516 75 H75 -8.4787 -2.8646 1.2196 H 1 <1> 0.0666 76 H76 -10.9349 -1.0998 4.4473 H 1 <1> 0.0664 77 H77 -5.4177 0.3157 0.9895 H 1 <1> 0.0664 78 H78 -2.0353 -1.8842 -0.7762 H 1 <1> 0.0664 79 H79 -0.7046 0.5787 -4.2782 H 1 <1> 0.0667 80 H80 9.8180 3.0801 -4.9654 H 1 <1> 0.0970 81 H81 -6.6471 -4.2813 2.1184 H 1 <1> 0.0294 82 H82 -6.8258 -3.4796 3.7216 H 1 <1> 0.0294 83 H83 -9.1686 -4.2844 3.8630 H 1 <1> 0.0294 84 H84 -8.9900 -5.0861 2.2598 H 1 <1> 0.0294 85 H85 -7.1543 -6.4885 3.1656 H 1 <1> 0.0626 86 H86 -7.3330 -5.6868 4.7688 H 1 <1> 0.0626 87 H87 -9.9071 -6.7077 3.9803 H 1 <1> 0.2427 88 H88 -7.1387 -9.2838 5.5773 H 1 <1> 0.2394 89 H89 -6.6181 -7.7351 4.8608 H 1 <1> 0.2394 90 H90 -10.5945 -8.7524 4.9263 H 1 <1> 0.2394 91 H91 -9.3850 -9.8665 5.6183 H 1 <1> 0.2394 92 H92 -10.1425 -1.2104 1.5933 H 1 <1> 0.1797 93 H93 -9.4654 0.8812 4.1740 H 1 <1> 0.0296 94 H94 -10.4523 1.4102 2.7629 H 1 <1> 0.0296 95 H95 -12.2308 0.8641 4.9772 H 1 <1> 0.0296 96 H96 -12.7740 3.2607 4.6430 H 1 <1> 0.0232 97 H97 -11.2898 3.4803 3.6647 H 1 <1> 0.0232 98 H98 -12.6220 2.4261 3.0656 H 1 <1> 0.0232 99 H99 -10.2488 1.1798 6.4125 H 1 <1> 0.0232 100 H100 -9.8988 2.7461 5.6176 H 1 <1> 0.0232 101 H101 -11.3963 2.5424 6.5979 H 1 <1> 0.0232 102 H102 -13.1406 -1.6197 4.4152 H 1 <1> 0.1788 103 H103 -15.0102 -0.1478 2.8243 H 1 <1> 0.0511 104 H104 -14.6341 -1.6909 1.9745 H 1 <1> 0.0511 105 H105 -16.6139 -1.9246 3.4319 H 1 <1> 0.0249 106 H106 -15.2733 -2.9649 4.0049 H 1 <1> 0.0249 107 H107 -15.6493 -1.4217 4.8548 H 1 <1> 0.0249 108 H108 -5.4087 -0.2379 2.3653 H 1 <1> 0.0481 109 H109 -6.8681 -0.2695 3.4031 H 1 <1> 0.0481 110 H110 -5.6617 -1.6040 3.4956 H 1 <1> 0.0481 111 H111 -4.3530 -1.7882 -0.7887 H 1 <1> 0.1797 112 H112 -1.8280 0.6461 -2.3056 H 1 <1> 0.1797 113 H113 1.4723 -1.4893 -4.3397 H 1 <1> 0.1797 114 H114 3.6977 -0.1313 -3.7275 H 1 <1> 0.0627 115 H115 3.5379 -0.1739 -5.5213 H 1 <1> 0.0627 116 H116 3.2951 2.5363 -4.6595 H 1 <1> 0.1794 117 H117 5.4162 3.7695 -5.7822 H 1 <1> 0.0627 118 H118 5.5761 3.8121 -3.9884 H 1 <1> 0.0627 119 H119 7.6981 2.2218 -5.0444 H 1 <1> 0.1795 120 H120 9.7906 5.4132 -6.7455 H 1 <1> 0.2020 121 H121 10.9524 4.2440 -6.6552 H 1 <1> 0.2020 122 H122 9.5659 3.8853 -8.5493 H 1 <1> 0.0777 123 H123 9.4169 2.5578 -7.3562 H 1 <1> 0.0777 124 H124 8.1491 3.8337 -7.4548 H 1 <1> 0.0777 125 H125 9.8751 6.0951 -4.4390 H 1 <1> 0.0380 126 H126 9.8406 4.8070 -3.1802 H 1 <1> 0.0380 127 H127 11.7827 3.3909 -2.7864 H 1 <1> 0.0659 128 H128 14.2554 3.1946 -2.9194 H 1 <1> 0.0678 129 H129 14.3378 6.2711 -5.9261 H 1 <1> 0.0678 130 H130 11.8652 6.4671 -5.7932 H 1 <1> 0.0659 131 H131 16.1084 3.9455 -3.8932 H 1 <1> 0.1944 132 H132 -0.7746 -2.3016 -5.3112 H 1 <1> 0.0342 133 H133 -2.1889 -1.1888 -5.2316 H 1 <1> 0.0342 134 H134 -2.2218 0.8751 -6.6161 H 1 <1> 0.0620 135 H135 -1.5769 1.8516 -8.8072 H 1 <1> 0.0618 136 H136 0.3046 0.8704 -10.0987 H 1 <1> 0.0618 137 H137 1.5411 -1.0872 -9.1991 H 1 <1> 0.0618 138 H138 0.8959 -2.0638 -7.0080 H 1 <1> 0.0620 139 H139 0.1107 -0.2401 -0.2360 H 1 <1> 0.0296 140 H140 -1.1348 0.4118 0.8903 H 1 <1> 0.0296 141 H141 -0.5585 -2.5781 0.6421 H 1 <1> 0.0296 142 H142 -1.5827 -2.5826 2.9008 H 1 <1> 0.0232 143 H143 -1.7856 -0.8044 2.8332 H 1 <1> 0.0232 144 H144 -2.7056 -1.8647 1.7043 H 1 <1> 0.0232 145 H145 1.5332 -1.4133 1.2389 H 1 <1> 0.0232 146 H146 0.6919 -0.5364 2.5546 H 1 <1> 0.0232 147 H147 0.8872 -2.3252 2.6385 H 1 <1> 0.0232 148 H148 -5.4634 1.0006 -1.6059 H 1 <1> 0.0294 149 H149 -6.9187 -0.0608 -1.5974 H 1 <1> 0.0294 150 H150 -7.8396 1.2524 0.3153 H 1 <1> 0.0294 151 H151 -6.4031 2.3369 0.2421 H 1 <1> 0.0294 152 H152 -6.9825 2.9467 -2.0923 H 1 <1> 0.0626 153 H153 -8.4190 1.8623 -2.0190 H 1 <1> 0.0626 154 H154 -8.5513 3.6840 0.2066 H 1 <1> 0.2427 155 H155 -9.7190 4.9795 -3.5095 H 1 <1> 0.2394 156 H156 -8.6432 3.5657 -3.3467 H 1 <1> 0.2394 157 H157 -9.9718 5.5508 -0.0084 H 1 <1> 0.2394 158 H158 -10.4746 6.1074 -1.6270 H 1 <1> 0.2394 @BOND 1 1 2 1 2 2 75 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 7 9 1 10 2 10 1 11 10 11 2 12 10 12 1 13 12 13 1 14 13 76 1 15 13 14 1 16 14 15 1 17 15 16 1 18 15 17 1 19 13 18 1 20 18 19 2 21 18 20 1 22 20 21 1 23 21 22 1 24 1 23 1 25 1 24 1 26 24 25 2 27 24 26 1 28 26 77 1 29 26 27 1 30 27 28 1 31 28 29 2 32 28 30 1 33 30 78 1 34 30 31 1 35 31 32 1 36 32 33 2 37 32 34 1 38 34 79 1 39 34 35 1 40 35 36 1 41 36 37 2 42 36 38 1 43 38 39 1 44 39 40 1 45 40 41 2 46 40 42 1 47 42 43 1 48 43 44 1 49 44 45 2 50 44 46 1 51 46 80 1 52 46 47 1 53 47 48 1 54 46 49 1 55 49 50 1 56 50 51 ar 57 51 52 ar 58 52 53 ar 59 53 54 ar 60 54 55 ar 61 55 50 ar 62 53 56 1 63 34 57 1 64 57 58 1 65 58 59 ar 66 59 60 ar 67 60 61 ar 68 61 62 ar 69 62 63 ar 70 63 58 ar 71 30 64 1 72 64 65 1 73 65 66 1 74 65 67 1 75 26 68 1 76 68 69 1 77 69 70 1 78 70 71 1 79 71 72 1 80 72 73 1 81 72 74 1 82 3 81 1 83 3 82 1 84 4 83 1 85 4 84 1 86 5 85 1 87 5 86 1 88 6 87 1 89 8 88 1 90 8 89 1 91 9 90 1 92 9 91 1 93 12 92 1 94 14 93 1 95 14 94 1 96 15 95 1 97 16 96 1 98 16 97 1 99 16 98 1 100 17 99 1 101 17 100 1 102 17 101 1 103 20 102 1 104 21 103 1 105 21 104 1 106 22 105 1 107 22 106 1 108 22 107 1 109 23 108 1 110 23 109 1 111 23 110 1 112 27 111 1 113 31 112 1 114 35 113 1 115 38 114 1 116 38 115 1 117 39 116 1 118 42 117 1 119 42 118 1 120 43 119 1 121 47 120 1 122 47 121 1 123 48 122 1 124 48 123 1 125 48 124 1 126 49 125 1 127 49 126 1 128 51 127 1 129 52 128 1 130 54 129 1 131 55 130 1 132 56 131 1 133 57 132 1 134 57 133 1 135 59 134 1 136 60 135 1 137 61 136 1 138 62 137 1 139 63 138 1 140 64 139 1 141 64 140 1 142 65 141 1 143 66 142 1 144 66 143 1 145 66 144 1 146 67 145 1 147 67 146 1 148 67 147 1 149 68 148 1 150 68 149 1 151 69 150 1 152 69 151 1 153 70 152 1 154 70 153 1 155 71 154 1 156 73 155 1 157 73 156 1 158 74 157 1 159 74 158 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 28 30 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:26 2004 @MOLECULE 28 30 1 52 54 1 0 0 SMALL GASTEIGER @ATOM 1 O1 5.1274 3.4742 -0.6645 O.3 1 <1> -0.3579 2 C2 4.6087 4.3623 0.3291 C.3 1 <1> 0.0324 3 C3 4.8783 2.1346 -0.5228 C.ar 1 <1> 0.1020 4 C4 5.3751 1.2266 -1.4656 C.ar 1 <1> 0.1014 5 C5 5.1206 -0.1424 -1.3208 C.ar 1 <1> -0.0189 6 C6 4.3692 -0.6035 -0.2332 C.ar 1 <1> -0.0387 7 C7 3.8724 0.3044 0.7096 C.ar 1 <1> -0.0072 8 C8 4.1270 1.6734 0.5648 C.ar 1 <1> -0.0120 9 C9 3.0781 -0.1830 1.8593 C.2 1 <1> -0.0351 10 C10 1.7512 -0.3290 1.7432 C.2 1 <1> 0.0145 11 C11 0.9359 -0.0363 0.5063 C.3 1 <1> -0.0131 12 C12 -0.5308 -0.3534 0.8525 C.3 1 <1> -0.0131 13 C13 -0.5490 -0.8264 2.2864 C.2 1 <1> 0.0145 14 C14 0.8369 -0.8044 2.8054 C.2 1 <1> 0.1725 15 O15 1.1758 -1.1304 3.9420 O.2 1 <1> -0.3371 16 C16 -1.6364 -1.2026 2.9731 C.2 1 <1> -0.0351 17 C17 -2.9669 -1.1747 2.3255 C.ar 1 <1> -0.0072 18 C18 -3.4565 -2.3178 1.6824 C.ar 1 <1> -0.0120 19 C19 -4.7151 -2.2914 1.0698 C.ar 1 <1> 0.1020 20 C20 -5.4840 -1.1219 1.1002 C.ar 1 <1> 0.1014 21 C21 -4.9944 0.0212 1.7433 C.ar 1 <1> -0.0189 22 C22 -3.7359 -0.0052 2.3560 C.ar 1 <1> -0.0387 23 O23 -6.7156 -1.0960 0.5007 O.3 1 <1> -0.3579 24 C24 -7.4600 0.1240 0.5484 C.3 1 <1> 0.0324 25 O25 -5.1942 -3.4100 0.4404 O.3 1 <1> -0.3579 26 C26 -4.3779 -4.5841 0.4444 C.3 1 <1> 0.0324 27 O27 6.1104 1.6779 -2.5299 O.3 1 <1> -0.3579 28 C28 6.5878 0.7145 -3.4727 C.3 1 <1> 0.0324 29 H29 4.8936 5.3932 0.0719 H 1 <1> 0.0491 30 H30 3.5115 4.2910 0.3599 H 1 <1> 0.0491 31 H31 5.0287 4.1098 1.3139 H 1 <1> 0.0491 32 H32 5.5053 -0.8454 -2.0508 H 1 <1> 0.0714 33 H33 4.1721 -1.6635 -0.1211 H 1 <1> 0.0697 34 H34 3.7424 2.3764 1.2948 H 1 <1> 0.0720 35 H35 3.5721 -0.4230 2.7997 H 1 <1> 0.0663 36 H36 1.0270 1.0239 0.2277 H 1 <1> 0.0330 37 H37 1.2625 -0.6730 -0.3291 H 1 <1> 0.0330 38 H38 -1.1528 0.5485 0.7547 H 1 <1> 0.0330 39 H39 -0.9173 -1.1484 0.1979 H 1 <1> 0.0330 40 H40 -1.5411 -1.5289 4.0077 H 1 <1> 0.0663 41 H41 -2.8611 -3.2233 1.6588 H 1 <1> 0.0720 42 H42 -5.5898 0.9268 1.7668 H 1 <1> 0.0714 43 H43 -3.3569 0.8799 2.8540 H 1 <1> 0.0697 44 H44 -8.4175 -0.0201 0.0264 H 1 <1> 0.0491 45 H45 -7.6602 0.4006 1.5940 H 1 <1> 0.0491 46 H46 -6.8972 0.9266 0.0493 H 1 <1> 0.0491 47 H47 -4.9011 -5.3859 -0.0973 H 1 <1> 0.0491 48 H48 -3.4213 -4.3776 -0.0579 H 1 <1> 0.0491 49 H49 -4.1955 -4.9107 1.4788 H 1 <1> 0.0491 50 H50 7.1549 1.2337 -4.2593 H 1 <1> 0.0491 51 H51 7.2498 -0.0060 -2.9702 H 1 <1> 0.0491 52 H52 5.7391 0.1868 -3.9322 H 1 <1> 0.0491 @BOND 1 1 2 1 2 1 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 3 ar 9 7 9 1 10 9 10 2 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 10 1 16 14 15 2 17 13 16 2 18 16 17 1 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 17 ar 25 20 23 1 26 23 24 1 27 19 25 1 28 25 26 1 29 4 27 1 30 27 28 1 31 2 29 1 32 2 30 1 33 2 31 1 34 5 32 1 35 6 33 1 36 8 34 1 37 9 35 1 38 11 36 1 39 11 37 1 40 12 38 1 41 12 39 1 42 16 40 1 43 18 41 1 44 21 42 1 45 22 43 1 46 24 44 1 47 24 45 1 48 24 46 1 49 26 47 1 50 26 48 1 51 26 49 1 52 28 50 1 53 28 51 1 54 28 52 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 36 40 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:26 2004 @MOLECULE 36 40 1 70 74 1 0 0 SMALL GASTEIGER @ATOM 1 F1 8.6476 2.1910 1.5322 F 1 <1> -0.2282 2 C2 7.4916 1.6467 1.0964 C.ar 1 <1> 0.1137 3 C3 7.4627 0.9389 -0.1112 C.ar 1 <1> -0.0241 4 C4 6.2640 0.3745 -0.5632 C.ar 1 <1> -0.0504 5 C5 5.0941 0.5178 0.1923 C.ar 1 <1> -0.0344 6 C6 5.1230 1.2255 1.3999 C.ar 1 <1> -0.0504 7 C7 6.3218 1.7900 1.8519 C.ar 1 <1> -0.0241 8 C8 3.8011 -0.0910 -0.2952 C.3 1 <1> 0.0125 9 C9 2.6693 0.9233 -0.1377 C.3 1 <1> -0.0414 10 C10 1.3776 0.3376 -0.7064 C.3 1 <1> -0.0474 11 C11 0.2572 1.3705 -0.5939 C.3 1 <1> -0.0125 12 C12 -1.0446 0.7693 -1.1216 C.3 1 <1> -0.0319 13 N13 -1.9200 1.8457 -1.6073 N.4 1 <1> 0.2354 14 C14 -3.0085 1.2560 -2.3999 C.3 1 <1> -0.0290 15 C15 -3.9600 2.3331 -2.9531 C.3 1 <1> 0.0225 16 C16 -4.5061 3.2217 -1.8201 C.3 1 <1> 0.1344 17 N17 -5.4690 2.4604 -1.0113 N.pl3 1 <1> -0.2831 18 C18 -6.6209 3.3401 -0.7735 C.3 1 <1> 0.1056 19 N19 -6.5001 4.4092 -1.7752 N.am 1 <1> -0.2780 20 C20 -5.3167 4.3657 -2.3808 C.2 1 <1> 0.2227 21 O21 -4.9408 5.1379 -3.2613 O.2 1 <1> -0.3357 22 C22 -5.3153 1.1318 -0.5492 C.ar 1 <1> 0.0373 23 C23 -5.6622 0.0579 -1.3777 C.ar 1 <1> -0.0464 24 C24 -5.5102 -1.2565 -0.9205 C.ar 1 <1> -0.0695 25 C25 -5.0112 -1.4971 0.3652 C.ar 1 <1> -0.0715 26 C26 -4.6642 -0.4232 1.1937 C.ar 1 <1> -0.0695 27 C27 -4.8163 0.8912 0.7365 C.ar 1 <1> -0.0464 28 C28 -3.3710 3.7464 -0.9213 C.3 1 <1> 0.0225 29 C29 -2.4455 2.6040 -0.4627 C.3 1 <1> -0.0290 30 C30 3.4879 -1.3248 0.5171 C.ar 1 <1> -0.0344 31 C31 3.7143 -2.5957 -0.0247 C.ar 1 <1> -0.0504 32 C32 3.4239 -3.7396 0.7285 C.ar 1 <1> -0.0241 33 C33 2.9071 -3.6125 2.0234 C.ar 1 <1> 0.1137 34 C34 2.6808 -2.3416 2.5652 C.ar 1 <1> -0.0241 35 C35 2.9711 -1.1977 1.8120 C.ar 1 <1> -0.0504 36 F36 2.6271 -4.7156 2.7496 F 1 <1> -0.2282 37 H37 8.3685 0.8279 -0.6962 H 1 <1> 0.0672 38 H38 6.2416 -0.1735 -1.4982 H 1 <1> 0.0649 39 H39 4.2172 1.3364 1.9850 H 1 <1> 0.0649 40 H40 6.3442 2.3380 2.7869 H 1 <1> 0.0672 41 H41 3.8994 -0.3797 -1.3520 H 1 <1> 0.0405 42 H42 2.5181 1.1510 0.9278 H 1 <1> 0.0275 43 H43 2.9146 1.8442 -0.6869 H 1 <1> 0.0275 44 H44 1.5196 0.0805 -1.7664 H 1 <1> 0.0267 45 H45 1.0929 -0.5598 -0.1377 H 1 <1> 0.0267 46 H46 0.1167 1.6552 0.4593 H 1 <1> 0.0317 47 H47 0.5074 2.2589 -1.1924 H 1 <1> 0.0317 48 H48 -0.8283 0.0835 -1.9540 H 1 <1> 0.0814 49 H49 -1.5599 0.2284 -0.3142 H 1 <1> 0.0814 50 H50 -1.3906 2.4788 -2.1861 H 1 <1> 0.2033 51 H51 -2.5806 0.7037 -3.2495 H 1 <1> 0.0815 52 H52 -3.5915 0.5734 -1.7642 H 1 <1> 0.0815 53 H53 -3.4164 2.9709 -3.6656 H 1 <1> 0.0348 54 H54 -4.8093 1.8479 -3.4563 H 1 <1> 0.0348 55 H55 -7.5660 2.7960 -0.9171 H 1 <1> 0.0773 56 H56 -6.5848 3.7683 0.2390 H 1 <1> 0.0773 57 H57 -7.2137 5.0807 -1.9750 H 1 <1> 0.1807 58 H58 -6.0485 0.2442 -2.3733 H 1 <1> 0.0586 59 H59 -5.7789 -2.0880 -1.5620 H 1 <1> 0.0565 60 H60 -4.8935 -2.5149 0.7192 H 1 <1> 0.0564 61 H61 -4.2778 -0.6095 2.1892 H 1 <1> 0.0565 62 H62 -4.5477 1.7227 1.3780 H 1 <1> 0.0586 63 H63 -2.7696 4.4767 -1.4824 H 1 <1> 0.0348 64 H64 -3.8031 4.2229 -0.0290 H 1 <1> 0.0348 65 H65 -1.5955 3.0252 0.0942 H 1 <1> 0.0815 66 H66 -3.0105 1.9137 0.1809 H 1 <1> 0.0815 67 H67 4.1144 -2.6941 -1.0273 H 1 <1> 0.0649 68 H68 3.5992 -4.7237 0.3091 H 1 <1> 0.0672 69 H69 2.2808 -2.2432 3.5679 H 1 <1> 0.0672 70 H70 2.7957 -0.2136 2.2314 H 1 <1> 0.0649 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 20 16 1 22 20 21 2 23 17 22 1 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 26 27 ar 29 27 22 ar 30 16 28 1 31 28 29 1 32 29 13 1 33 8 30 1 34 30 31 ar 35 31 32 ar 36 32 33 ar 37 33 34 ar 38 34 35 ar 39 35 30 ar 40 33 36 1 41 3 37 1 42 4 38 1 43 6 39 1 44 7 40 1 45 8 41 1 46 9 42 1 47 9 43 1 48 10 44 1 49 10 45 1 50 11 46 1 51 11 47 1 52 12 48 1 53 12 49 1 54 13 50 1 55 14 51 1 56 14 52 1 57 15 53 1 58 15 54 1 59 18 55 1 60 18 56 1 61 19 57 1 62 23 58 1 63 24 59 1 64 25 60 1 65 26 61 1 66 27 62 1 67 28 63 1 68 28 64 1 69 29 65 1 70 29 66 1 71 31 67 1 72 32 68 1 73 34 69 1 74 35 70 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 35 39 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:27 2004 @MOLECULE 35 39 1 73 77 1 0 0 SMALL GASTEIGER @ATOM 1 N1 7.4379 -0.4985 -1.3812 N.am 1 <1> -0.2780 2 C2 7.3037 0.4690 -0.2826 C.3 1 <1> 0.1056 3 N3 5.9272 0.9720 -0.3812 N.pl3 1 <1> -0.2831 4 C4 5.1818 0.0235 -1.2212 C.3 1 <1> 0.1344 5 C5 4.3154 0.7945 -2.2344 C.3 1 <1> 0.0225 6 C6 3.1267 1.4799 -1.5353 C.3 1 <1> -0.0290 7 N7 2.3242 0.5223 -0.7610 N.4 1 <1> 0.2354 8 C8 3.1328 -0.1323 0.2779 C.3 1 <1> -0.0290 9 C9 4.3229 -0.8954 -0.3326 C.3 1 <1> 0.0225 10 C10 1.2033 1.2360 -0.1323 C.3 1 <1> -0.0319 11 C11 0.1823 0.2245 0.3867 C.3 1 <1> -0.0117 12 C12 -1.2011 0.8720 0.4266 C.3 1 <1> -0.0374 13 C13 -2.2127 -0.1225 0.9944 C.3 1 <1> 0.0094 14 C14 -3.5630 0.5435 1.1096 C.ar 1 <1> -0.0400 15 C15 -4.0536 1.3190 0.0523 C.ar 1 <1> -0.0577 16 C16 -5.3055 1.9364 0.1591 C.ar 1 <1> -0.0586 17 C17 -6.0669 1.7784 1.3233 C.ar 1 <1> -0.0504 18 C18 -5.5763 1.0030 2.3807 C.ar 1 <1> -0.0586 19 C19 -4.3244 0.3855 2.2738 C.ar 1 <1> -0.0577 20 C20 -7.4171 2.4444 1.4386 C.3 1 <1> -0.0397 21 C21 -2.3167 -1.3153 0.0744 C.ar 1 <1> -0.0400 22 C22 -2.3575 -2.6091 0.6076 C.ar 1 <1> -0.0577 23 C23 -2.4539 -3.7151 -0.2454 C.ar 1 <1> -0.0586 24 C24 -2.5095 -3.5272 -1.6316 C.ar 1 <1> -0.0504 25 C25 -2.4687 -2.2334 -2.1648 C.ar 1 <1> -0.0586 26 C26 -2.3723 -1.1274 -1.3118 C.ar 1 <1> -0.0577 27 C27 -2.6135 -4.7201 -2.5516 C.3 1 <1> -0.0397 28 C28 6.2560 -0.7677 -1.9285 C.2 1 <1> 0.2227 29 O29 6.0671 -1.5415 -2.8658 O.2 1 <1> -0.3357 30 C30 5.4158 2.1470 0.2189 C.ar 1 <1> 0.0373 31 C31 5.3652 3.3407 -0.5109 C.ar 1 <1> -0.0464 32 C32 4.8591 4.5032 0.0828 C.ar 1 <1> -0.0695 33 C33 4.4037 4.4720 1.4063 C.ar 1 <1> -0.0715 34 C34 4.4542 3.2783 2.1361 C.ar 1 <1> -0.0695 35 C35 4.9603 2.1158 1.5423 C.ar 1 <1> -0.0464 36 H36 8.3038 -0.9012 -1.6779 H 1 <1> 0.1807 37 H37 7.4561 -0.0196 0.6910 H 1 <1> 0.0773 38 H38 8.0161 1.2986 -0.4015 H 1 <1> 0.0773 39 H39 4.9254 1.5678 -2.7241 H 1 <1> 0.0348 40 H40 3.9218 0.0951 -2.9866 H 1 <1> 0.0348 41 H41 3.5054 2.2496 -0.8468 H 1 <1> 0.0815 42 H42 2.4771 1.9417 -2.2934 H 1 <1> 0.0815 43 H43 1.9507 -0.1785 -1.3817 H 1 <1> 0.2033 44 H44 3.5259 0.6294 0.9673 H 1 <1> 0.0815 45 H45 2.5066 -0.8494 0.8288 H 1 <1> 0.0815 46 H46 4.9570 -1.2888 0.4755 H 1 <1> 0.0348 47 H47 3.9465 -1.7236 -0.9509 H 1 <1> 0.0348 48 H48 1.5706 1.8367 0.7128 H 1 <1> 0.0814 49 H49 0.7146 1.8878 -0.8714 H 1 <1> 0.0814 50 H50 0.1479 -0.6477 -0.2826 H 1 <1> 0.0317 51 H51 0.4560 -0.0935 1.4035 H 1 <1> 0.0317 52 H52 -1.1775 1.7630 1.0712 H 1 <1> 0.0276 53 H53 -1.5108 1.1532 -0.5907 H 1 <1> 0.0276 54 H54 -1.8811 -0.4682 1.9846 H 1 <1> 0.0397 55 H55 -3.4641 1.4414 -0.8491 H 1 <1> 0.0621 56 H56 -5.6853 2.5368 -0.6596 H 1 <1> 0.0620 57 H57 -6.1658 0.8807 3.2822 H 1 <1> 0.0620 58 H58 -3.9446 -0.2150 3.0925 H 1 <1> 0.0621 59 H59 -7.6213 3.0027 0.5130 H 1 <1> 0.0278 60 H60 -8.1997 1.6841 1.5783 H 1 <1> 0.0278 61 H61 -7.4188 3.1446 2.2869 H 1 <1> 0.0278 62 H62 -2.3145 -2.7546 1.6809 H 1 <1> 0.0621 63 H63 -2.4855 -4.7169 0.1675 H 1 <1> 0.0620 64 H64 -2.5117 -2.0879 -3.2381 H 1 <1> 0.0620 65 H65 -2.3407 -0.1256 -1.7247 H 1 <1> 0.0621 66 H66 -2.6318 -5.6385 -1.9465 H 1 <1> 0.0278 67 H67 -3.5410 -4.6603 -3.1399 H 1 <1> 0.0278 68 H68 -1.7439 -4.7518 -3.2245 H 1 <1> 0.0278 69 H69 5.7179 3.3648 -1.5356 H 1 <1> 0.0586 70 H70 4.8198 5.4274 -0.4823 H 1 <1> 0.0565 71 H71 4.0120 5.3721 1.8660 H 1 <1> 0.0564 72 H72 4.1015 3.2541 3.1608 H 1 <1> 0.0565 73 H73 4.9995 1.1915 2.1073 H 1 <1> 0.0586 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 4 1 10 7 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 14 ar 21 17 20 1 22 13 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 26 21 ar 29 24 27 1 30 4 28 1 31 28 1 1 32 28 29 2 33 3 30 1 34 30 31 ar 35 31 32 ar 36 32 33 ar 37 33 34 ar 38 34 35 ar 39 35 30 ar 40 1 36 1 41 2 37 1 42 2 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 7 43 1 48 8 44 1 49 8 45 1 50 9 46 1 51 9 47 1 52 10 48 1 53 10 49 1 54 11 50 1 55 11 51 1 56 12 52 1 57 12 53 1 58 13 54 1 59 15 55 1 60 16 56 1 61 18 57 1 62 19 58 1 63 20 59 1 64 20 60 1 65 20 61 1 66 22 62 1 67 23 63 1 68 25 64 1 69 26 65 1 70 27 66 1 71 27 67 1 72 27 68 1 73 31 69 1 74 32 70 1 75 33 71 1 76 34 72 1 77 35 73 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 18 20 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:27 2004 @MOLECULE 18 20 1 29 31 1 0 0 SMALL GASTEIGER @ATOM 1 F1 6.3884 0.2473 0.3634 F 1 <1> -0.2329 2 C2 5.0393 0.2930 0.3427 C.ar 1 <1> 0.1075 3 C3 4.3563 1.1861 1.1769 C.ar 1 <1> -0.0047 4 C4 2.9572 1.2334 1.1554 C.ar 1 <1> 0.0594 5 N5 2.0096 2.0098 1.8636 N.pl3 1 <1> -0.3055 6 C6 0.7575 1.6603 1.4639 C.2 1 <1> 0.0106 7 C7 0.8131 0.6983 0.5327 C.2 1 <1> -0.0079 8 C8 2.2412 0.3876 0.2998 C.ar 1 <1> 0.0045 9 C9 2.9243 -0.5054 -0.5344 C.ar 1 <1> -0.0527 10 C10 4.3233 -0.5528 -0.5129 C.ar 1 <1> -0.0318 11 C11 -0.3421 0.0630 -0.1398 C.2 1 <1> -0.0551 12 C12 -1.5577 0.1187 0.4212 C.2 1 <1> -0.0492 13 C13 -2.7129 -0.5166 -0.2513 C.ar 1 <1> 0.0001 14 C14 -2.5943 -1.7951 -0.8094 C.ar 1 <1> 0.0222 15 N15 -3.6394 -2.3716 -1.4186 N.ar 1 <1> -0.2893 16 C16 -4.8255 -1.7561 -1.5173 C.ar 1 <1> 0.0151 17 C17 -5.0127 -0.4765 -0.9810 C.ar 1 <1> -0.0361 18 C18 -3.9397 0.1524 -0.3383 C.ar 1 <1> -0.0438 19 H19 4.9107 1.8409 1.8394 H 1 <1> 0.0652 20 H20 2.2327 2.7258 2.5696 H 1 <1> 0.1877 21 H21 -0.1618 2.1007 1.8471 H 1 <1> 0.0724 22 H22 2.3699 -1.1602 -1.1970 H 1 <1> 0.0609 23 H23 4.8522 -1.2444 -1.1587 H 1 <1> 0.0628 24 H24 -0.2042 -0.4497 -1.0906 H 1 <1> 0.0616 25 H25 -1.6956 0.6314 1.3720 H 1 <1> 0.0633 26 H26 -1.6494 -2.3229 -0.7482 H 1 <1> 0.0916 27 H27 -5.6484 -2.2539 -2.0174 H 1 <1> 0.0909 28 H28 -5.9732 0.0194 -1.0621 H 1 <1> 0.0687 29 H29 -4.0570 1.1430 0.0859 H 1 <1> 0.0644 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 1 5 5 6 1 6 6 7 2 7 7 8 1 8 8 4 ar 9 8 9 ar 10 9 10 ar 11 10 2 ar 12 7 11 1 13 11 12 2 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 13 ar 21 3 19 1 22 5 20 1 23 6 21 1 24 9 22 1 25 10 23 1 26 11 24 1 27 12 25 1 28 14 26 1 29 16 27 1 30 17 28 1 31 18 29 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 20 20 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:27 2004 @MOLECULE 20 20 1 40 40 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -3.2193 2.4397 -3.4051 N.am 1 <1> -0.3083 2 C2 -2.4052 1.3904 -3.4759 C.2 1 <1> 0.2396 3 O3 -2.5131 0.5897 -4.4033 O.2 1 <1> -0.3320 4 C4 -1.3694 1.1861 -2.4386 C.2 1 <1> 0.1362 5 C5 -0.5239 0.1506 -2.5309 C.2 1 <1> -0.0188 6 C6 0.5119 -0.0536 -1.4937 C.ar 1 <1> -0.0139 7 C7 1.7576 0.5736 -1.6154 C.ar 1 <1> -0.0419 8 C8 2.7374 0.3803 -0.6342 C.ar 1 <1> -0.0110 9 C9 2.4715 -0.4401 0.4686 C.ar 1 <1> 0.0716 10 C10 1.2258 -1.0673 0.5903 C.ar 1 <1> -0.0110 11 C11 0.2460 -0.8741 -0.3909 C.ar 1 <1> -0.0419 12 C12 0.9390 -1.9522 1.7797 C.3 1 <1> -0.0171 13 C13 0.0047 -1.2241 2.7419 C.3 1 <1> -0.0582 14 C14 0.2762 -3.2424 1.3058 C.3 1 <1> -0.0582 15 O15 3.4303 -0.6292 1.4287 O.3 1 <1> -0.3745 16 C16 4.0810 1.0568 -0.7654 C.3 1 <1> -0.0171 17 C17 4.9084 0.3424 -1.8302 C.3 1 <1> -0.0582 18 C18 3.8794 2.5141 -1.1709 C.3 1 <1> -0.0582 19 C19 -1.2695 2.1065 -1.3227 C.1 1 <1> 0.1116 20 N20 -1.1895 2.8428 -0.4299 N.1 1 <1> -0.2364 21 H21 -3.1315 3.0907 -2.6511 H 1 <1> 0.1751 22 H22 -3.9192 2.5777 -4.1059 H 1 <1> 0.1751 23 H23 -0.5989 -0.5406 -3.3691 H 1 <1> 0.0672 24 H24 1.9635 1.2089 -2.4693 H 1 <1> 0.0664 25 H25 -0.7185 -1.3598 -0.2967 H 1 <1> 0.0664 26 H26 1.8789 -2.2057 2.2918 H 1 <1> 0.0349 27 H27 -0.1990 -1.8752 3.6048 H 1 <1> 0.0236 28 H28 0.4795 -0.2974 3.0966 H 1 <1> 0.0236 29 H29 -0.9446 -0.9900 2.2379 H 1 <1> 0.0236 30 H30 0.9557 -3.7607 0.6132 H 1 <1> 0.0236 31 H31 0.0732 -3.8976 2.1657 H 1 <1> 0.0236 32 H32 -0.6623 -3.0111 0.7807 H 1 <1> 0.0236 33 H33 4.2067 -0.1357 1.1919 H 1 <1> 0.1944 34 H34 4.6090 1.0286 0.1991 H 1 <1> 0.0349 35 H35 5.8848 0.8411 -1.9194 H 1 <1> 0.0236 36 H36 5.0673 -0.7067 -1.5404 H 1 <1> 0.0236 37 H37 4.3923 0.3895 -2.8004 H 1 <1> 0.0236 38 H38 3.2825 3.0214 -0.3986 H 1 <1> 0.0236 39 H39 4.8536 3.0173 -1.2586 H 1 <1> 0.0236 40 H40 3.3428 2.5659 -2.1297 H 1 <1> 0.0236 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 4 5 2 5 5 6 1 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 11 ar 11 11 6 ar 12 10 12 1 13 12 13 1 14 12 14 1 15 9 15 1 16 8 16 1 17 16 17 1 18 16 18 1 19 4 19 1 20 19 20 3 21 1 21 1 22 1 22 1 23 5 23 1 24 7 24 1 25 11 25 1 26 12 26 1 27 13 27 1 28 13 28 1 29 13 29 1 30 14 30 1 31 14 31 1 32 14 32 1 33 15 33 1 34 16 34 1 35 17 35 1 36 17 36 1 37 17 37 1 38 18 38 1 39 18 39 1 40 18 40 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 14 14 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:27 2004 @MOLECULE 14 14 1 24 24 1 0 0 SMALL GASTEIGER @ATOM 1 BR1 3.8419 2.2419 2.0818 Br 1 <1> -0.0285 2 C2 2.9548 1.6317 0.5406 C.2 1 <1> 0.0526 3 S3 1.2507 1.1757 0.3957 S.3 1 <1> -0.0953 4 C4 1.2895 0.7485 -1.3216 C.2 1 <1> 0.0332 5 C5 2.5515 0.9575 -1.7207 C.2 1 <1> -0.0386 6 C6 3.4798 1.4508 -0.6789 C.2 1 <1> -0.0373 7 C7 0.1613 0.2613 -2.1462 C.2 1 <1> 0.0534 8 N8 -1.0041 0.8796 -2.1016 N.2 1 <1> -0.2149 9 N9 -1.2507 2.0407 -1.2689 N.am 1 <1> -0.2178 10 C10 -2.4220 2.1518 -0.5867 C.2 1 <1> 0.1753 11 S11 -3.6027 0.9210 -0.7088 S.2 1 <1> -0.1118 12 N12 -2.6542 3.2419 0.1927 N.am 1 <1> -0.3236 13 C13 0.3433 -0.9432 -3.0385 C.3 1 <1> -0.0104 14 C14 0.0591 -2.2136 -2.2424 C.3 1 <1> -0.0585 15 H15 2.8732 0.7761 -2.7452 H 1 <1> 0.0660 16 H16 4.5283 1.6548 -0.8910 H 1 <1> 0.0648 17 H17 -0.5596 2.7598 -1.1962 H 1 <1> 0.2184 18 H18 -3.5154 3.3236 0.6943 H 1 <1> 0.1670 19 H19 -1.9637 3.9617 0.2642 H 1 <1> 0.1670 20 H20 -0.3569 -0.8895 -3.8851 H 1 <1> 0.0343 21 H21 1.3782 -0.9796 -3.4095 H 1 <1> 0.0343 22 H22 0.1939 -3.0856 -2.8993 H 1 <1> 0.0235 23 H23 0.7584 -2.2907 -1.3969 H 1 <1> 0.0235 24 H24 -0.9767 -2.2006 -1.8724 H 1 <1> 0.0235 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 5 6 1 6 6 2 2 7 4 7 1 8 7 8 2 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 7 13 1 14 13 14 1 15 5 15 1 16 6 16 1 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C15 8.8797 0.4607 -0.8186 C.3 1 <1> 0.1187 16 N16 7.7588 0.7838 0.0760 N.am 1 <1> -0.2847 17 C17 6.6532 0.0450 0.0502 C.2 1 <1> 0.2189 18 O18 6.5797 -0.9260 -0.7012 O.2 1 <1> -0.3360 19 C19 5.4881 0.3983 0.9435 C.3 1 <1> 0.1150 20 N20 4.4080 -0.5799 0.7500 N.am 1 <1> -0.2849 21 C21 3.2263 -0.1828 0.2865 C.2 1 <1> 0.2186 22 O22 3.0461 0.9980 -0.0069 O.2 1 <1> -0.3360 23 C23 2.1060 -1.1815 0.1206 C.3 1 <1> 0.1121 24 N24 0.9232 -0.5041 -0.4298 N.am 1 <1> -0.2852 25 C25 -0.2053 -0.4606 0.2728 C.2 1 <1> 0.2189 26 O26 -0.2592 -0.9873 1.3830 O.2 1 <1> -0.3360 27 C27 -1.4203 0.2352 -0.2926 C.3 1 <1> 0.1151 28 N28 -2.5286 0.1446 0.6689 N.am 1 <1> -0.2849 29 C29 -3.5553 -0.6651 0.4257 C.2 1 <1> 0.2186 30 O30 -3.5776 -1.3380 -0.6036 O.2 1 <1> -0.3360 31 C31 -4.6938 -0.7582 1.4134 C.3 1 <1> 0.1121 32 N32 -5.6954 -1.7133 0.9180 N.am 1 <1> -0.2852 33 C33 -6.9419 -1.3104 0.6882 C.2 1 <1> 0.2186 34 O34 -7.2566 -0.1386 0.8902 O.2 1 <1> -0.3360 35 C35 -7.9708 -2.2914 0.1793 C.3 1 <1> 0.1121 36 N36 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2.7614 C.3 1 <1> -0.0326 57 C57 -1.0908 1.7044 -0.5529 C.3 1 <1> -0.0182 58 C58 -2.1379 2.3027 -1.4911 C.3 1 <1> -0.0441 59 C59 -1.5067 3.4274 -2.3068 C.3 1 <1> -0.0626 60 C60 -3.2978 2.8590 -0.6701 C.3 1 <1> -0.0626 61 C61 2.5480 -2.2880 -0.8327 C.3 1 <1> -0.0326 62 C62 5.9401 0.3759 2.4029 C.3 1 <1> -0.0179 63 C63 4.7489 0.6813 3.3098 C.3 1 <1> -0.0218 64 C64 5.2111 0.7084 4.7660 C.3 1 <1> 0.0577 65 N65 4.0569 0.9565 5.6419 N.pl3 1 <1> -0.2383 66 C66 4.2278 1.0231 6.9895 C.cat 1 <1> 0.3211 67 N67 5.4301 0.8650 7.5109 N.pl3 1 <1> -0.2516 68 N68 3.1600 1.2526 7.7998 N.pl3 1 <1> -0.2516 69 C69 9.1990 1.6724 -1.6930 C.3 1 <1> 0.0157 70 C70 7.9710 2.0627 -2.4802 C.2 1 <1> 0.0462 71 O71 6.9274 1.4499 -2.3261 O.co2 1 <1> -0.5463 72 O72 8.0266 3.0669 -3.3351 O.co2 1 <1> -0.5463 73 C73 12.8796 -1.9803 -0.2168 C.3 1 <1> -0.0326 74 H74 15.1357 2.5287 1.0941 H 1 <1> 0.0597 75 H75 12.1415 -0.6010 1.2569 H 1 <1> 0.0661 76 H76 8.6076 -0.3815 -1.4513 H 1 <1> 0.0666 77 H77 5.1262 1.3928 0.6911 H 1 <1> 0.0664 78 H78 1.8591 -1.6136 1.0881 H 1 <1> 0.0661 79 H79 -1.7101 -0.2424 -1.2262 H 1 <1> 0.0664 80 H80 -5.1532 0.2210 1.5306 H 1 <1> 0.0661 81 H81 -8.0845 -3.1021 0.8959 H 1 <1> 0.0661 82 H82 -10.6889 -0.2511 1.8344 H 1 <1> 0.0666 83 H83 -12.4930 1.2145 -1.9913 H 1 <1> 0.0966 84 H84 17.4150 0.5733 1.5182 H 1 <1> 0.0290 85 H85 17.0107 2.0692 2.4366 H 1 <1> 0.0290 86 H86 16.4029 -0.4315 3.4293 H 1 <1> 0.0285 87 H87 15.3134 0.9746 3.7137 H 1 <1> 0.0285 88 H88 15.0441 -1.3084 1.7305 H 1 <1> 0.0517 89 H89 13.7621 -0.4016 2.6131 H 1 <1> 0.0517 90 H90 11.3024 -0.1762 -1.5952 H 1 <1> 0.1797 91 H91 7.8276 1.5590 0.7039 H 1 <1> 0.1797 92 H92 4.5617 -1.5439 0.9669 H 1 <1> 0.1797 93 H93 0.9670 -0.0760 -1.3325 H 1 <1> 0.1797 94 H94 -2.5106 0.6917 1.5058 H 1 <1> 0.1797 95 H95 -5.4396 -2.6660 0.7538 H 1 <1> 0.1797 96 H96 -9.3332 -0.8302 -0.6204 H 1 <1> 0.1797 97 H97 -12.6404 -0.9065 -0.3525 H 1 <1> 0.1798 98 H98 -14.7440 1.8231 -1.5280 H 1 <1> 0.2003 99 H99 -14.3976 0.3862 -0.8147 H 1 <1> 0.2003 100 H100 -14.4903 1.7622 0.0923 H 1 <1> 0.2003 101 H101 -12.8149 3.5507 -0.0397 H 1 <1> 0.0327 102 H102 -11.4483 3.3210 -1.1906 H 1 <1> 0.0327 103 H103 -13.0383 3.3974 -3.0940 H 1 <1> 0.0295 104 H104 -14.4049 3.6273 -1.9431 H 1 <1> 0.0295 105 H105 -13.3652 5.7277 -1.1279 H 1 <1> 0.0627 106 H106 -11.9986 5.4978 -2.2787 H 1 <1> 0.0627 107 H107 -14.4594 5.3862 -3.7691 H 1 <1> 0.2427 108 H108 -12.9384 9.0440 -2.6929 H 1 <1> 0.2394 109 H109 -12.4462 7.5714 -1.8144 H 1 <1> 0.2394 110 H110 -15.1093 7.3306 -4.9290 H 1 <1> 0.2394 111 H111 -14.4435 8.9165 -4.4551 H 1 <1> 0.2394 112 H112 -12.9142 -2.3427 1.7165 H 1 <1> 0.0324 113 H113 -13.6522 -1.1828 3.7806 H 1 <1> 0.0233 114 H114 -12.2731 -0.0467 3.6582 H 1 <1> 0.0233 115 H115 -13.5716 -0.0330 2.4097 H 1 <1> 0.0233 116 H116 -10.8484 -3.3384 2.6272 H 1 <1> 0.0233 117 H117 -10.6775 -1.9774 3.7789 H 1 <1> 0.0233 118 H118 -12.0709 -3.1107 3.9161 H 1 <1> 0.0233 119 H119 -6.5494 -3.3698 -1.0242 H 1 <1> 0.0258 120 H120 -8.2530 -3.5822 -1.5347 H 1 <1> 0.0258 121 H121 -7.3861 -2.0435 -1.8896 H 1 <1> 0.0258 122 H122 -3.4117 -0.5145 3.1247 H 1 <1> 0.0258 123 H123 -4.9818 -1.2950 3.4900 H 1 <1> 0.0258 124 H124 -3.6843 -2.2198 2.6496 H 1 <1> 0.0258 125 H125 -1.1015 2.2627 0.3948 H 1 <1> 0.0296 126 H126 -0.1009 1.7866 -1.0255 H 1 <1> 0.0296 127 H127 -2.5240 1.5238 -2.1651 H 1 <1> 0.0296 128 H128 -2.2667 3.8523 -2.9790 H 1 <1> 0.0232 129 H129 -1.1404 4.2178 -1.6353 H 1 <1> 0.0232 130 H130 -0.6757 3.0327 -2.9097 H 1 <1> 0.0232 131 H131 -3.7468 2.0425 -0.0856 H 1 <1> 0.0232 132 H132 -2.9316 3.6338 0.0195 H 1 <1> 0.0232 133 H133 -4.0615 3.2827 -1.3388 H 1 <1> 0.0232 134 H134 3.4329 -2.7894 -0.4137 H 1 <1> 0.0258 135 H135 1.7408 -3.0258 -0.9511 H 1 <1> 0.0258 136 H136 2.8096 -1.8581 -1.8108 H 1 <1> 0.0258 137 H137 6.3343 -0.6193 2.6561 H 1 <1> 0.0294 138 H138 6.7157 1.1389 2.5649 H 1 <1> 0.0294 139 H139 4.3261 1.6635 3.0522 H 1 <1> 0.0294 140 H140 3.9823 -0.0990 3.1941 H 1 <1> 0.0294 141 H141 5.6591 -0.2600 5.0332 H 1 <1> 0.0626 142 H142 5.9462 1.5140 4.9091 H 1 <1> 0.0626 143 H143 3.1187 1.0799 5.2350 H 1 <1> 0.2427 144 H144 5.5595 0.9154 8.5315 H 1 <1> 0.2394 145 H145 6.2388 0.6912 6.8972 H 1 <1> 0.2394 146 H146 2.2218 1.3760 7.3929 H 1 <1> 0.2394 147 H147 3.2894 1.3031 8.8204 H 1 <1> 0.2394 148 H148 9.5004 2.5201 -1.0601 H 1 <1> 0.0337 149 H149 10.0077 1.4227 -2.3955 H 1 <1> 0.0337 150 H150 13.7560 -2.2595 0.3865 H 1 <1> 0.0258 151 H151 12.0784 -2.7143 -0.0457 H 1 <1> 0.0258 152 H152 13.1632 -1.9756 -1.2796 H 1 <1> 0.0258 @BOND 1 1 2 1 2 2 74 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 1 1 7 2 6 1 8 6 7 1 9 6 8 1 10 1 9 1 11 9 10 2 12 9 11 1 13 11 75 1 14 11 12 1 15 12 13 1 16 13 14 2 17 13 15 1 18 15 76 1 19 15 16 1 20 16 17 1 21 17 18 2 22 17 19 1 23 19 77 1 24 19 20 1 25 20 21 1 26 21 22 2 27 21 23 1 28 23 78 1 29 23 24 1 30 24 25 1 31 25 26 2 32 25 27 1 33 27 79 1 34 27 28 1 35 28 29 1 36 29 30 2 37 29 31 1 38 31 80 1 39 31 32 1 40 32 33 1 41 33 34 2 42 33 35 1 43 35 81 1 44 35 36 1 45 36 37 1 46 37 38 2 47 37 39 1 48 39 82 1 49 39 40 1 50 40 41 1 51 41 42 2 52 41 43 1 53 43 83 1 54 43 44 1 55 43 45 1 56 45 46 1 57 46 47 1 58 47 48 1 59 48 49 1 60 49 50 1 61 49 51 1 62 39 52 1 63 52 53 1 64 52 54 1 65 35 55 1 66 31 56 1 67 27 57 1 68 57 58 1 69 58 59 1 70 58 60 1 71 23 61 1 72 19 62 1 73 62 63 1 74 63 64 1 75 64 65 1 76 65 66 1 77 66 67 1 78 66 68 1 79 15 69 1 80 69 70 1 81 70 71 1 82 70 72 1 83 11 73 1 84 3 84 1 85 3 85 1 86 4 86 1 87 4 87 1 88 5 88 1 89 5 89 1 90 12 90 1 91 16 91 1 92 20 92 1 93 24 93 1 94 28 94 1 95 32 95 1 96 36 96 1 97 40 97 1 98 44 98 1 99 44 99 1 100 44 100 1 101 45 101 1 102 45 102 1 103 46 103 1 104 46 104 1 105 47 105 1 106 47 106 1 107 48 107 1 108 50 108 1 109 50 109 1 110 51 110 1 111 51 111 1 112 52 112 1 113 53 113 1 114 53 114 1 115 53 115 1 116 54 116 1 117 54 117 1 118 54 118 1 119 55 119 1 120 55 120 1 121 55 121 1 122 56 122 1 123 56 123 1 124 56 124 1 125 57 125 1 126 57 126 1 127 58 127 1 128 59 128 1 129 59 129 1 130 59 130 1 131 60 131 1 132 60 132 1 133 60 133 1 134 61 134 1 135 61 135 1 136 61 136 1 137 62 137 1 138 62 138 1 139 63 139 1 140 63 140 1 141 64 141 1 142 64 142 1 143 65 143 1 144 67 144 1 145 67 145 1 146 68 146 1 147 68 147 1 148 69 148 1 149 69 149 1 150 73 150 1 151 73 151 1 152 73 152 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 18 20 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:27 2004 @MOLECULE 18 20 1 29 31 1 0 0 SMALL GASTEIGER @ATOM 1 F1 6.0432 1.6738 0.4519 F 1 <1> -0.2329 2 C2 4.7146 1.4743 0.3198 C.ar 1 <1> 0.1075 3 C3 3.8151 2.2127 1.0980 C.ar 1 <1> -0.0047 4 C4 2.4372 2.0058 0.9610 C.ar 1 <1> 0.0594 5 N5 1.3099 2.5839 1.5912 N.pl3 1 <1> -0.3055 6 C6 0.1790 2.0206 1.0880 C.2 1 <1> 0.0106 7 C7 0.4840 1.1025 0.1609 C.2 1 <1> -0.0080 8 C8 1.9589 1.0605 0.0458 C.ar 1 <1> 0.0045 9 C9 2.8584 0.3221 -0.7324 C.ar 1 <1> -0.0527 10 C10 4.2362 0.5290 -0.5954 C.ar 1 <1> -0.0318 11 C11 -0.4779 0.2809 -0.6074 C.2 1 <1> -0.0557 12 C12 -1.7293 0.1178 -0.1569 C.2 1 <1> -0.0530 13 C13 -2.6912 -0.7038 -0.9251 C.ar 1 <1> -0.0142 14 C14 -2.2972 -1.9285 -1.4772 C.ar 1 <1> -0.0294 15 C15 -3.2367 -2.6779 -2.1981 C.ar 1 <1> 0.0157 16 N16 -4.4897 -2.2298 -2.3559 N.ar 1 <1> -0.2897 17 C17 -4.9000 -1.0626 -1.8411 C.ar 1 <1> 0.0157 18 C18 -4.0086 -0.2678 -1.1106 C.ar 1 <1> -0.0294 19 H19 4.1855 2.9446 1.8066 H 1 <1> 0.0652 20 H20 1.3409 3.3152 2.3159 H 1 <1> 0.1877 21 H21 -0.8331 2.2795 1.3956 H 1 <1> 0.0724 22 H22 2.4880 -0.4098 -1.4410 H 1 <1> 0.0609 23 H23 4.9327 -0.0428 -1.1980 H 1 <1> 0.0628 24 H24 -0.1686 -0.1911 -1.5388 H 1 <1> 0.0615 25 H25 -2.0385 0.5898 0.7745 H 1 <1> 0.0625 26 H26 -1.2835 -2.2907 -1.3494 H 1 <1> 0.0693 27 H27 -2.9473 -3.6283 -2.6318 H 1 <1> 0.0910 28 H28 -5.9221 -0.7338 -1.9903 H 1 <1> 0.0910 29 H29 -4.3356 0.6772 -0.6921 H 1 <1> 0.0693 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 1 5 5 6 1 6 6 7 2 7 7 8 1 8 8 4 ar 9 8 9 ar 10 9 10 ar 11 10 2 ar 12 7 11 1 13 11 12 2 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 13 ar 21 3 19 1 22 5 20 1 23 6 21 1 24 9 22 1 25 10 23 1 26 11 24 1 27 12 25 1 28 14 26 1 29 15 27 1 30 17 28 1 31 18 29 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 24 25 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:27 2004 @MOLECULE 24 25 1 52 53 1 0 0 SMALL GASTEIGER @ATOM 1 C1 1.8764 2.9029 0.6816 C.3 1 <1> -0.0357 2 C2 3.1114 2.1617 -0.2947 C.ar 1 <1> -0.0178 3 C3 2.7542 1.3261 -1.3597 C.ar 1 <1> 0.0789 4 C4 3.7478 0.7297 -2.1452 C.ar 1 <1> 0.0338 5 C5 5.0986 0.9690 -1.8658 C.ar 1 <1> -0.0342 6 C6 5.4558 1.8046 -0.8008 C.ar 1 <1> -0.0523 7 C7 4.4622 2.4010 -0.0153 C.ar 1 <1> -0.0508 8 C8 6.3336 0.2278 -2.8421 C.3 1 <1> -0.0372 9 C9 3.3702 -0.1537 -3.2710 C.2 1 <1> 0.0626 10 C10 3.2250 0.3550 -4.5022 C.2 1 <1> -0.0754 11 N11 3.1707 -1.4817 -3.0560 N.pl3 1 <1> -0.2468 12 C12 1.9815 -2.0729 -2.7630 C.2 1 <1> 0.0911 13 N13 2.1763 -3.3709 -2.6227 N.2 1 <1> -0.2803 14 C14 3.5372 -3.6237 -2.8326 C.2 1 <1> 0.0258 15 C15 4.1257 -2.4491 -3.0967 C.2 1 <1> 0.0424 16 O16 1.4323 1.0919 -1.6331 O.3 1 <1> -0.3569 17 C17 0.4533 1.7173 -0.7993 C.3 1 <1> 0.0737 18 C18 -0.9453 1.3321 -1.2791 C.3 1 <1> 0.1154 19 O19 -1.1059 1.7249 -2.6447 O.3 1 <1> -0.3845 20 C20 -1.9917 2.0396 -0.4192 C.3 1 <1> -0.0049 21 N21 -3.3368 1.6320 -0.8498 N.4 1 <1> 0.2306 22 C22 -4.3442 2.3658 -0.0703 C.3 1 <1> -0.0283 23 C23 -5.7401 1.9157 -0.4915 C.3 1 <1> -0.0219 24 C24 -4.1445 2.0806 1.4155 C.3 1 <1> -0.0219 25 H25 2.3548 3.5165 1.4592 H 1 <1> 0.0282 26 H26 1.2411 3.5479 0.0569 H 1 <1> 0.0282 27 H27 1.2637 2.1272 1.1640 H 1 <1> 0.0282 28 H28 6.5017 1.9898 -0.5844 H 1 <1> 0.0651 29 H29 4.7388 3.0481 0.8092 H 1 <1> 0.0651 30 H30 5.8552 -0.3858 -3.6197 H 1 <1> 0.0282 31 H31 6.9463 1.0035 -3.3245 H 1 <1> 0.0282 32 H32 6.9689 -0.4172 -2.2174 H 1 <1> 0.0282 33 H33 3.3848 1.4184 -4.6743 H 1 <1> 0.0522 34 H34 2.9472 -0.2950 -5.3306 H 1 <1> 0.0522 35 H35 1.0262 -1.5601 -2.6610 H 1 <1> 0.1058 36 H36 4.0270 -4.5954 -2.7893 H 1 <1> 0.0876 37 H37 5.1832 -2.2960 -3.3070 H 1 <1> 0.0838 38 H38 0.5784 1.3802 0.2402 H 1 <1> 0.0554 39 H39 0.5600 2.8107 -0.8544 H 1 <1> 0.0554 40 H40 -1.0865 0.2454 -1.1840 H 1 <1> 0.0667 41 H41 -1.9771 1.4824 -2.9359 H 1 <1> 0.2101 42 H42 -1.8565 1.7620 0.6365 H 1 <1> 0.0840 43 H43 -1.8955 3.1291 -0.5358 H 1 <1> 0.0840 44 H44 -3.4620 1.8448 -1.8271 H 1 <1> 0.2017 45 H45 -3.4606 0.6438 -0.6946 H 1 <1> 0.2017 46 H46 -4.2332 3.4469 -0.2403 H 1 <1> 0.0845 47 H47 -6.4874 2.4692 0.0961 H 1 <1> 0.0284 48 H48 -5.8961 2.1273 -1.5596 H 1 <1> 0.0284 49 H49 -5.8605 0.8391 -0.3009 H 1 <1> 0.0284 50 H50 -4.9017 2.6331 1.9911 H 1 <1> 0.0284 51 H51 -4.2617 1.0043 1.6099 H 1 <1> 0.0284 52 H52 -3.1438 2.4117 1.7298 H 1 <1> 0.0284 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 4 9 1 10 9 10 2 11 9 11 1 12 11 12 1 13 12 13 2 14 13 14 1 15 14 15 2 16 15 11 1 17 3 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 18 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 22 24 1 26 1 25 1 27 1 26 1 28 1 27 1 29 6 28 1 30 7 29 1 31 8 30 1 32 8 31 1 33 8 32 1 34 10 33 1 35 10 34 1 36 12 35 1 37 14 36 1 38 15 37 1 39 17 38 1 40 17 39 1 41 18 40 1 42 19 41 1 43 20 42 1 44 20 43 1 45 21 44 1 46 21 45 1 47 22 46 1 48 23 47 1 49 23 48 1 50 23 49 1 51 24 50 1 52 24 51 1 53 24 52 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 61 64 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:27 2004 @MOLECULE 61 64 1 118 121 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.8610 -3.4008 0.0483 N.am 1 <1> -0.2834 2 C2 0.2652 -2.6315 1.1501 C.3 1 <1> 0.0300 3 C3 -1.0470 -1.9282 0.7562 C.3 1 <1> -0.0207 4 C4 -2.0289 -2.9310 0.1232 C.3 1 <1> 0.0405 5 C5 -1.3720 -3.7053 -1.0345 C.3 1 <1> -0.0207 6 C6 -0.0501 -4.3601 -0.5925 C.3 1 <1> 0.0300 7 C7 -3.2569 -2.2061 -0.3733 C.2 1 <1> 0.1990 8 O8 -3.1577 -1.3731 -1.2728 O.2 1 <1> -0.3382 9 N9 -4.4458 -2.4682 0.1621 N.am 1 <1> -0.2625 10 C10 -5.6443 -1.7772 -0.3350 C.3 1 <1> 0.2268 11 O11 -5.3276 -0.4094 -0.6066 O.3 1 <1> -0.3596 12 C12 -6.1265 -2.4529 -1.6178 C.3 1 <1> 0.0101 13 C13 -6.7075 -1.4001 -2.5606 C.3 1 <1> -0.0415 14 C14 -7.9510 -1.9607 -3.2447 C.3 1 <1> -0.0625 15 C15 -5.6681 -1.0332 -3.6159 C.3 1 <1> -0.0625 16 C16 -6.7332 -1.8439 0.7090 C.2 1 <1> 0.2496 17 O17 -6.5483 -2.4703 1.7513 O.2 1 <1> -0.3330 18 N18 -7.8922 -1.2255 0.5015 N.am 1 <1> -0.2824 19 C19 -8.7711 -0.9110 1.6371 C.3 1 <1> 0.1171 20 C20 -9.5806 0.3461 1.3217 C.3 1 <1> -0.0143 21 C21 -10.5532 0.6247 2.4641 C.3 1 <1> -0.0600 22 C22 -8.6348 1.5324 1.1581 C.3 1 <1> -0.0600 23 C23 -9.7113 -2.0670 1.8811 C.2 1 <1> 0.2160 24 O24 -10.4591 -2.4517 0.9834 O.2 1 <1> -0.3362 25 N25 -9.7309 -2.6694 3.0668 N.am 1 <1> -0.3113 26 C26 2.1237 -3.2416 -0.3380 C.2 1 <1> 0.2210 27 O27 2.4351 -3.4262 -1.5135 O.2 1 <1> -0.3358 28 C28 3.1749 -2.8344 0.6666 C.3 1 <1> 0.1190 29 N29 3.4531 -1.3975 0.5295 N.am 1 <1> -0.2845 30 C30 3.2920 -0.5866 1.5714 C.2 1 <1> 0.2198 31 O31 2.9425 -1.0440 2.6584 O.2 1 <1> -0.3360 32 C32 3.5383 0.8954 1.4198 C.3 1 <1> 0.1232 33 N33 2.5975 1.4504 0.4360 N.am 1 <1> -0.2570 34 C34 3.0556 2.0059 -0.6823 C.2 1 <1> 0.3348 35 O35 4.2546 2.0261 -0.9066 O.2 1 <1> -0.2946 36 O36 2.1937 2.5474 -1.5691 O.3 1 <1> -0.3033 37 C37 2.7291 3.0969 -2.7758 C.3 1 <1> 0.0545 38 C38 1.5966 3.6940 -3.6099 C.3 1 <1> -0.0249 39 C39 2.1618 4.2405 -4.9179 C.3 1 <1> -0.0608 40 C40 0.5643 2.6123 -3.9145 C.3 1 <1> -0.0608 41 C41 3.3327 1.5863 2.7671 C.3 1 <1> 0.0053 42 C42 3.5374 3.0737 2.6065 C.ar 1 <1> -0.0445 43 C43 4.8191 3.6219 2.7353 C.ar 1 <1> -0.0585 44 C44 5.0088 5.0010 2.5863 C.ar 1 <1> -0.0615 45 C45 3.9168 5.8318 2.3085 C.ar 1 <1> -0.0617 46 C46 2.6350 5.2836 2.1797 C.ar 1 <1> -0.0615 47 C47 2.4453 3.9046 2.3287 C.ar 1 <1> -0.0585 48 C48 4.4561 -3.6276 0.4130 C.3 1 <1> 0.0048 49 C49 5.4903 -3.2581 1.4494 C.ar 1 <1> -0.0440 50 C50 5.5873 -3.9956 2.6354 C.ar 1 <1> -0.0508 51 C51 6.5461 -3.6530 3.5963 C.ar 1 <1> -0.0176 52 C52 7.4080 -2.5729 3.3711 C.ar 1 <1> -0.0179 53 C53 7.3109 -1.8355 2.1851 C.ar 1 <1> -0.0538 54 C54 6.3521 -2.1781 1.2242 C.ar 1 <1> -0.0579 55 C55 8.3668 -2.2304 4.3320 C.ar 1 <1> -0.0540 56 C56 8.4638 -2.9678 5.5180 C.ar 1 <1> -0.0612 57 C57 7.6020 -4.0479 5.7432 C.ar 1 <1> -0.0612 58 C58 6.6432 -4.3905 4.7823 C.ar 1 <1> -0.0540 59 H59 -8.1678 -0.7402 2.5262 H 1 <1> 0.0666 60 H60 2.8143 -3.0397 1.6723 H 1 <1> 0.0667 61 H61 4.5584 1.0606 1.0794 H 1 <1> 0.0674 62 H62 0.0469 -3.3142 1.9845 H 1 <1> 0.0517 63 H63 0.9796 -1.8602 1.4736 H 1 <1> 0.0517 64 H64 -1.5161 -1.4954 1.6521 H 1 <1> 0.0293 65 H65 -0.8344 -1.1353 0.0241 H 1 <1> 0.0293 66 H66 -2.3473 -3.6488 0.8935 H 1 <1> 0.0411 67 H67 -2.0544 -4.4971 -1.3770 H 1 <1> 0.0293 68 H68 -1.1569 -3.0121 -1.8610 H 1 <1> 0.0293 69 H69 -0.2684 -5.1607 0.1296 H 1 <1> 0.0517 70 H70 0.4572 -4.7784 -1.4743 H 1 <1> 0.0517 71 H71 -4.5244 -3.1354 0.9029 H 1 <1> 0.1821 72 H72 -6.1062 0.0306 -0.9272 H 1 <1> 0.2131 73 H73 -5.2823 -2.9509 -2.1171 H 1 <1> 0.0323 74 H74 -6.9089 -3.1888 -1.3804 H 1 <1> 0.0323 75 H75 -6.9694 -0.4948 -1.9934 H 1 <1> 0.0297 76 H76 -8.3626 -1.1971 -3.9211 H 1 <1> 0.0232 77 H77 -7.6865 -2.8532 -3.8308 H 1 <1> 0.0232 78 H78 -8.7098 -2.2182 -2.4911 H 1 <1> 0.0232 79 H79 -4.7757 -0.6302 -3.1147 H 1 <1> 0.0232 80 H80 -5.3836 -1.9278 -4.1891 H 1 <1> 0.0232 81 H81 -6.0750 -0.2677 -4.2929 H 1 <1> 0.0232 82 H82 -8.1658 -0.9745 -0.4270 H 1 <1> 0.1798 83 H83 -10.1370 0.2062 0.3832 H 1 <1> 0.0324 84 H84 -11.1315 1.5305 2.2292 H 1 <1> 0.0233 85 H85 -11.2457 -0.2218 2.5820 H 1 <1> 0.0233 86 H86 -9.9970 0.7873 3.3990 H 1 <1> 0.0233 87 H87 -7.9377 1.3235 0.3333 H 1 <1> 0.0233 88 H88 -9.2091 2.4400 0.9205 H 1 <1> 0.0233 89 H89 -8.0597 1.6840 2.0834 H 1 <1> 0.0233 90 H90 -10.3536 -3.4350 3.2284 H 1 <1> 0.1751 91 H91 -9.1230 -2.3567 3.7966 H 1 <1> 0.1751 92 H92 3.7635 -1.0297 -0.3471 H 1 <1> 0.1797 93 H93 1.6131 1.4103 0.6076 H 1 <1> 0.1862 94 H94 3.4513 3.8911 -2.5357 H 1 <1> 0.0539 95 H95 3.2221 2.3056 -3.3595 H 1 <1> 0.0539 96 H96 1.1056 4.5025 -3.0485 H 1 <1> 0.0315 97 H97 1.3406 4.6682 -5.5119 H 1 <1> 0.0233 98 H98 2.8997 5.0286 -4.7074 H 1 <1> 0.0233 99 H99 2.6333 3.4286 -5.4910 H 1 <1> 0.0233 100 H100 0.1622 2.2240 -2.9671 H 1 <1> 0.0233 101 H101 -0.2601 3.0366 -4.5063 H 1 <1> 0.0233 102 H102 1.0373 1.7875 -4.4676 H 1 <1> 0.0233 103 H103 2.3093 1.4046 3.1271 H 1 <1> 0.0342 104 H104 4.0607 1.2036 3.4975 H 1 <1> 0.0342 105 H105 5.6647 2.9786 2.9504 H 1 <1> 0.0620 106 H106 6.0012 5.4255 2.6860 H 1 <1> 0.0618 107 H107 4.0637 6.8996 2.1931 H 1 <1> 0.0618 108 H108 1.7895 5.9269 1.9646 H 1 <1> 0.0618 109 H109 1.4529 3.4801 2.2290 H 1 <1> 0.0620 110 H110 4.2482 -4.7053 0.4860 H 1 <1> 0.0342 111 H111 4.8513 -3.3886 -0.5853 H 1 <1> 0.0342 112 H112 4.9200 -4.8319 2.8097 H 1 <1> 0.0626 113 H113 7.9782 -0.9992 2.0107 H 1 <1> 0.0624 114 H114 6.2770 -1.6071 0.3058 H 1 <1> 0.0620 115 H115 9.0341 -1.3941 4.1577 H 1 <1> 0.0624 116 H116 9.2062 -2.7025 6.2620 H 1 <1> 0.0618 117 H117 7.6771 -4.6189 6.6616 H 1 <1> 0.0618 118 H118 5.9760 -5.2269 4.9566 H 1 <1> 0.0624 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 4 7 1 8 7 8 2 9 7 9 1 10 9 10 1 11 10 11 1 12 10 12 1 13 12 13 1 14 13 14 1 15 13 15 1 16 10 16 1 17 16 17 2 18 16 18 1 19 18 19 1 20 19 59 1 21 19 20 1 22 20 21 1 23 20 22 1 24 19 23 1 25 23 24 2 26 23 25 1 27 1 26 1 28 26 27 2 29 26 28 1 30 28 60 1 31 28 29 1 32 29 30 1 33 30 31 2 34 30 32 1 35 32 61 1 36 32 33 1 37 33 34 1 38 34 35 2 39 34 36 1 40 36 37 1 41 37 38 1 42 38 39 1 43 38 40 1 44 32 41 1 45 41 42 1 46 42 43 ar 47 43 44 ar 48 44 45 ar 49 45 46 ar 50 46 47 ar 51 47 42 ar 52 28 48 1 53 48 49 1 54 49 50 ar 55 50 51 ar 56 51 52 ar 57 52 53 ar 58 53 54 ar 59 54 49 ar 60 52 55 ar 61 55 56 ar 62 56 57 ar 63 57 58 ar 64 58 51 ar 65 2 62 1 66 2 63 1 67 3 64 1 68 3 65 1 69 4 66 1 70 5 67 1 71 5 68 1 72 6 69 1 73 6 70 1 74 9 71 1 75 11 72 1 76 12 73 1 77 12 74 1 78 13 75 1 79 14 76 1 80 14 77 1 81 14 78 1 82 15 79 1 83 15 80 1 84 15 81 1 85 18 82 1 86 20 83 1 87 21 84 1 88 21 85 1 89 21 86 1 90 22 87 1 91 22 88 1 92 22 89 1 93 25 90 1 94 25 91 1 95 29 92 1 96 33 93 1 97 37 94 1 98 37 95 1 99 38 96 1 100 39 97 1 101 39 98 1 102 39 99 1 103 40 100 1 104 40 101 1 105 40 102 1 106 41 103 1 107 41 104 1 108 43 105 1 109 44 106 1 110 45 107 1 111 46 108 1 112 47 109 1 113 48 110 1 114 48 111 1 115 50 112 1 116 53 113 1 117 54 114 1 118 55 115 1 119 56 116 1 120 57 117 1 121 58 118 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 107 110 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:27 2004 @MOLECULE 107 110 1 231 234 1 0 0 SMALL GASTEIGER @ATOM 1 P1 3.5834 8.4907 3.9702 P.3 1 <1> 0.2644 2 O2 3.6821 9.9571 3.9952 O.co2 1 <1> -0.5105 3 O3 4.4771 7.9258 2.8096 O.3 1 <1> -0.3188 4 C4 5.8534 8.2779 2.9732 C.3 1 <1> 0.0751 5 C5 6.6678 7.7009 1.8163 C.3 1 <1> 0.0500 6 N6 8.0888 8.0250 2.0078 N.am 1 <1> -0.2969 7 C7 8.9840 7.6544 1.0967 C.2 1 <1> 0.1939 8 O8 8.6192 7.0673 0.0793 O.2 1 <1> -0.3385 9 C9 10.4483 7.9544 1.3114 C.3 1 <1> 0.0346 10 C10 11.2497 7.4704 0.1038 C.3 1 <1> 0.0347 11 C11 12.7186 7.7307 0.3374 C.2 1 <1> 0.1945 12 O12 13.0942 8.2266 1.3986 O.2 1 <1> -0.3385 13 N13 13.6064 7.4238 -0.6042 N.am 1 <1> -0.2864 14 C14 15.0398 7.6421 -0.3621 C.3 1 <1> 0.1188 15 C15 15.7896 6.3198 -0.5167 C.3 1 <1> 0.0047 16 C16 15.2290 5.3068 0.4526 C.ar 1 <1> -0.0446 17 C17 15.7391 5.2263 1.7539 C.ar 1 <1> -0.0585 18 C18 15.2192 4.2872 2.6527 C.ar 1 <1> -0.0615 19 C19 14.1893 3.4286 2.2502 C.ar 1 <1> -0.0617 20 C20 13.6792 3.5091 0.9489 C.ar 1 <1> -0.0615 21 C21 14.1990 4.4482 0.0502 C.ar 1 <1> -0.0585 22 C22 15.5722 8.6424 -1.3601 C.2 1 <1> 0.2192 23 O23 16.4506 8.3105 -2.1546 O.2 1 <1> -0.3360 24 N24 15.0914 9.8823 -1.3801 N.am 1 <1> -0.2846 25 C25 15.5815 10.8447 -2.3774 C.3 1 <1> 0.1190 26 C26 16.2570 12.0160 -1.6657 C.3 1 <1> 0.0048 27 C27 17.4491 11.5124 -0.8877 C.ar 1 <1> -0.0440 28 C28 18.7159 11.4918 -1.4834 C.ar 1 <1> -0.0508 29 C29 19.8211 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201 1 205 89 202 1 206 90 203 1 207 90 204 1 208 91 205 1 209 91 206 1 210 92 207 1 211 92 208 1 212 93 209 1 213 93 210 1 214 94 211 1 215 94 212 1 216 95 213 1 217 95 214 1 218 96 215 1 219 96 216 1 220 97 217 1 221 97 218 1 222 98 219 1 223 98 220 1 224 99 221 1 225 99 222 1 226 100 223 1 227 100 224 1 228 101 225 1 229 101 226 1 230 102 227 1 231 102 228 1 232 103 229 1 233 103 230 1 234 103 231 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 61 64 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:27 2004 @MOLECULE 61 64 1 116 119 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.0018 -3.4877 0.2796 N.am 1 <1> -0.2834 2 C2 0.4855 -2.7517 1.4426 C.3 1 <1> 0.0300 3 C3 -0.7544 -1.8985 1.1165 C.3 1 <1> -0.0207 4 C4 -1.8296 -2.7518 0.4192 C.3 1 <1> 0.0405 5 C5 -1.2531 -3.4943 -0.8005 C.3 1 <1> -0.0207 6 C6 0.0012 -4.3040 -0.4229 C.3 1 <1> 0.0300 7 C7 -2.9839 -1.8774 -0.0084 C.2 1 <1> 0.1990 8 O8 -2.8098 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87 1 91 22 88 1 92 22 89 1 93 29 90 1 94 33 91 1 95 37 92 1 96 37 93 1 97 38 94 1 98 39 95 1 99 39 96 1 100 39 97 1 101 40 98 1 102 40 99 1 103 40 100 1 104 41 101 1 105 41 102 1 106 43 103 1 107 44 104 1 108 45 105 1 109 46 106 1 110 47 107 1 111 48 108 1 112 48 109 1 113 50 110 1 114 53 111 1 115 54 112 1 116 55 113 1 117 56 114 1 118 57 115 1 119 58 116 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 107 110 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:27 2004 @MOLECULE 107 110 1 234 237 1 0 0 SMALL GASTEIGER @ATOM 1 P1 -1.1974 8.9525 0.9946 P.3 1 <1> 0.2644 2 O2 -1.3492 10.3989 0.7807 O.co2 1 <1> -0.5105 3 O3 -0.2371 8.3600 -0.0971 O.3 1 <1> -0.3188 4 C4 1.0614 8.9571 -0.0495 C.3 1 <1> 0.0751 5 C5 1.9456 8.3404 -1.1323 C.3 1 <1> 0.0501 6 N6 3.2804 8.9542 -1.0833 N.am 1 <1> -0.2951 7 C7 4.2215 8.5687 -1.9405 C.2 1 <1> 0.2185 8 O8 3.9749 7.6986 -2.7742 O.2 1 <1> -0.3360 9 C9 5.5926 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<1> 0.0265 178 H178 -11.5513 6.4680 4.4921 H 1 <1> 0.0265 179 H179 -12.3552 7.8600 6.3823 H 1 <1> 0.0265 180 H180 -12.8948 9.1263 5.2204 H 1 <1> 0.0265 181 H181 -14.4330 7.4953 4.1572 H 1 <1> 0.0265 182 H182 -13.8934 6.2289 5.3191 H 1 <1> 0.0265 183 H183 -14.6971 7.6208 7.2094 H 1 <1> 0.0265 184 H184 -15.2367 8.8872 6.0475 H 1 <1> 0.0265 185 H185 -16.7750 7.2561 4.9842 H 1 <1> 0.0265 186 H186 -16.2354 5.9897 6.1461 H 1 <1> 0.0265 187 H187 -17.0391 7.3818 8.0365 H 1 <1> 0.0265 188 H188 -17.5787 8.6481 6.8746 H 1 <1> 0.0265 189 H189 -19.1169 7.0170 5.8113 H 1 <1> 0.0265 190 H190 -18.5772 5.7506 6.9732 H 1 <1> 0.0265 191 H191 -19.3811 7.1425 8.8636 H 1 <1> 0.0265 192 H192 -19.9207 8.4089 7.7017 H 1 <1> 0.0265 193 H193 -21.4589 6.7779 6.6384 H 1 <1> 0.0265 194 H194 -20.9193 5.5115 7.8003 H 1 <1> 0.0265 195 H195 -21.7231 6.9034 9.6907 H 1 <1> 0.0265 196 H196 -22.2628 8.1698 8.5288 H 1 <1> 0.0265 197 H197 -23.8009 6.5386 7.4655 H 1 <1> 0.0263 198 H198 -23.2612 5.2723 8.6275 H 1 <1> 0.0263 199 H199 -25.3799 6.3146 9.3509 H 1 <1> 0.0230 200 H200 -24.0661 6.6634 10.5172 H 1 <1> 0.0230 201 H201 -24.6058 7.9297 9.3553 H 1 <1> 0.0230 202 H202 -4.2629 6.3565 2.9215 H 1 <1> 0.0571 203 H203 -5.6319 6.0243 1.7989 H 1 <1> 0.0571 204 H204 -2.8742 4.3021 -1.0539 H 1 <1> 0.0432 205 H205 -1.5053 4.6343 0.0688 H 1 <1> 0.0432 206 H206 -1.9307 2.4804 1.2249 H 1 <1> 0.0275 207 H207 -3.2996 2.1481 0.1021 H 1 <1> 0.0275 208 H208 -1.7369 2.2189 -1.8240 H 1 <1> 0.0266 209 H209 -0.3680 2.5511 -0.7012 H 1 <1> 0.0266 210 H210 -0.7933 0.3972 0.4548 H 1 <1> 0.0265 211 H211 -2.1623 0.0649 -0.6679 H 1 <1> 0.0265 212 H212 -0.5997 0.1357 -2.5941 H 1 <1> 0.0265 213 H213 0.7692 0.4679 -1.4714 H 1 <1> 0.0265 214 H214 0.3439 -1.6860 -0.3153 H 1 <1> 0.0265 215 H215 -1.0251 -2.0183 -1.4380 H 1 <1> 0.0265 216 H216 0.5375 -1.9475 -3.3642 H 1 <1> 0.0265 217 H217 1.9064 -1.6153 -2.2415 H 1 <1> 0.0265 218 H218 1.4810 -3.7692 -1.0854 H 1 <1> 0.0265 219 H219 0.1121 -4.1015 -2.2082 H 1 <1> 0.0265 220 H220 1.6748 -4.0307 -4.1343 H 1 <1> 0.0265 221 H221 3.0437 -3.6985 -3.0115 H 1 <1> 0.0265 222 H222 2.6184 -5.8524 -1.8555 H 1 <1> 0.0265 223 H223 1.2494 -6.1847 -2.9782 H 1 <1> 0.0265 224 H224 2.8120 -6.1139 -4.9044 H 1 <1> 0.0265 225 H225 4.1809 -5.7817 -3.7817 H 1 <1> 0.0265 226 H226 3.7556 -7.9356 -2.6256 H 1 <1> 0.0265 227 H227 2.3866 -8.2679 -3.7483 H 1 <1> 0.0265 228 H228 3.9492 -8.1971 -5.6745 H 1 <1> 0.0265 229 H229 5.3181 -7.8649 -4.5518 H 1 <1> 0.0265 230 H230 4.8927 -10.0188 -3.3957 H 1 <1> 0.0263 231 H231 3.5238 -10.3511 -4.5185 H 1 <1> 0.0263 232 H232 5.5815 -11.5107 -5.2391 H 1 <1> 0.0230 233 H233 5.0863 -10.2817 -6.4441 H 1 <1> 0.0230 234 H234 6.4552 -9.9494 -5.3213 H 1 <1> 0.0230 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 9 105 1 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 13 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 20 21 1 22 21 22 1 23 22 17 1 24 20 23 1 25 23 24 2 26 23 25 1 27 25 106 1 28 25 26 1 29 26 27 1 30 27 28 2 31 27 29 1 32 29 107 1 33 29 30 1 34 30 31 1 35 31 32 2 36 31 33 1 37 33 34 1 38 34 35 1 39 35 36 1 40 35 37 1 41 29 38 1 42 38 39 1 43 39 40 ar 44 40 41 ar 45 41 42 ar 46 42 43 ar 47 43 44 ar 48 44 39 ar 49 25 45 1 50 45 46 1 51 46 47 ar 52 47 48 ar 53 48 49 ar 54 49 50 ar 55 50 51 ar 56 51 46 ar 57 49 52 ar 58 52 53 ar 59 53 54 ar 60 54 55 ar 61 55 48 ar 62 13 56 1 63 13 57 1 64 57 58 1 65 58 59 1 66 58 60 1 67 9 61 1 68 61 62 1 69 61 63 1 70 1 64 1 71 64 65 1 72 65 66 1 73 66 67 1 74 67 68 1 75 68 69 2 76 68 70 1 77 70 71 1 78 71 72 1 79 72 73 1 80 73 74 1 81 74 75 1 82 75 76 1 83 76 77 1 84 77 78 1 85 78 79 1 86 79 80 1 87 80 81 1 88 81 82 1 89 82 83 1 90 83 84 1 91 66 85 1 92 85 86 1 93 86 87 1 94 87 88 2 95 87 89 1 96 89 90 1 97 90 91 1 98 91 92 1 99 92 93 1 100 93 94 1 101 94 95 1 102 95 96 1 103 96 97 1 104 97 98 1 105 98 99 1 106 99 100 1 107 100 101 1 108 101 102 1 109 102 103 1 110 1 104 1 111 4 108 1 112 4 109 1 113 5 110 1 114 5 111 1 115 6 112 1 116 10 113 1 117 14 114 1 118 17 115 1 119 18 116 1 120 18 117 1 121 19 118 1 122 19 119 1 123 21 120 1 124 21 121 1 125 22 122 1 126 22 123 1 127 26 124 1 128 30 125 1 129 34 126 1 130 34 127 1 131 35 128 1 132 36 129 1 133 36 130 1 134 36 131 1 135 37 132 1 136 37 133 1 137 37 134 1 138 38 135 1 139 38 136 1 140 40 137 1 141 41 138 1 142 42 139 1 143 43 140 1 144 44 141 1 145 45 142 1 146 45 143 1 147 47 144 1 148 50 145 1 149 51 146 1 150 52 147 1 151 53 148 1 152 54 149 1 153 55 150 1 154 56 151 1 155 57 152 1 156 57 153 1 157 58 154 1 158 59 155 1 159 59 156 1 160 59 157 1 161 60 158 1 162 60 159 1 163 60 160 1 164 61 161 1 165 62 162 1 166 62 163 1 167 62 164 1 168 63 165 1 169 63 166 1 170 63 167 1 171 65 168 1 172 65 169 1 173 66 170 1 174 70 171 1 175 70 172 1 176 71 173 1 177 71 174 1 178 72 175 1 179 72 176 1 180 73 177 1 181 73 178 1 182 74 179 1 183 74 180 1 184 75 181 1 185 75 182 1 186 76 183 1 187 76 184 1 188 77 185 1 189 77 186 1 190 78 187 1 191 78 188 1 192 79 189 1 193 79 190 1 194 80 191 1 195 80 192 1 196 81 193 1 197 81 194 1 198 82 195 1 199 82 196 1 200 83 197 1 201 83 198 1 202 84 199 1 203 84 200 1 204 84 201 1 205 85 202 1 206 85 203 1 207 89 204 1 208 89 205 1 209 90 206 1 210 90 207 1 211 91 208 1 212 91 209 1 213 92 210 1 214 92 211 1 215 93 212 1 216 93 213 1 217 94 214 1 218 94 215 1 219 95 216 1 220 95 217 1 221 96 218 1 222 96 219 1 223 97 220 1 224 97 221 1 225 98 222 1 226 98 223 1 227 99 224 1 228 99 225 1 229 100 226 1 230 100 227 1 231 101 228 1 232 101 229 1 233 102 230 1 234 102 231 1 235 103 232 1 236 103 233 1 237 103 234 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 6 6 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:27 2004 @MOLECULE 6 6 1 18 18 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.4399 -1.2496 -0.5915 N.4 1 <1> 0.2345 2 C2 1.3021 -0.0591 -0.6128 C.3 1 <1> 0.0076 3 C3 0.9869 0.8784 0.5676 C.3 1 <1> 0.0076 4 N4 -0.4372 1.2420 0.5967 N.4 1 <1> 0.2345 5 C5 -1.3030 0.0544 0.6201 C.3 1 <1> 0.0076 6 C6 -0.9826 -0.8804 -0.5610 C.3 1 <1> 0.0076 7 H7 0.6084 -1.7989 -1.4197 H 1 <1> 0.2018 8 H8 0.6447 -1.7956 0.2306 H 1 <1> 0.2018 9 H9 2.3549 -0.3692 -0.5394 H 1 <1> 0.0867 10 H10 1.1384 0.4937 -1.5496 H 1 <1> 0.0867 11 H11 1.2355 0.3720 1.5119 H 1 <1> 0.0867 12 H12 1.5789 1.8003 0.4692 H 1 <1> 0.0867 13 H13 -0.6243 1.7865 1.4241 H 1 <1> 0.2018 14 H14 -0.6598 1.7798 -0.2262 H 1 <1> 0.2018 15 H15 -1.1422 -0.4985 1.5573 H 1 <1> 0.0867 16 H16 -2.3552 0.3659 0.5442 H 1 <1> 0.0867 17 H17 -1.5769 -1.8012 -0.4668 H 1 <1> 0.0867 18 H18 -1.2278 -0.3706 -1.5043 H 1 <1> 0.0867 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 1 7 1 8 1 8 1 9 2 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 20 22 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:27 2004 @MOLECULE 20 22 1 39 41 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -3.4877 3.0260 -0.8026 S.3 1 <1> -0.1144 2 C2 -2.4902 2.3311 0.4839 C.2 1 <1> 0.0086 3 C3 -3.3307 1.6142 1.2423 C.2 1 <1> -0.0450 4 C4 -4.7484 1.6097 0.8172 C.2 1 <1> -0.0497 5 C5 -5.0272 2.3258 -0.2806 C.2 1 <1> -0.0278 6 C6 -1.0042 2.5088 0.6846 C.3 1 <1> 0.0743 7 O7 -0.2982 1.5495 -0.1067 O.3 1 <1> -0.3577 8 C8 1.0702 1.5440 -0.0414 C.ar 1 <1> 0.0614 9 C9 1.7237 0.7165 0.8796 C.ar 1 <1> -0.0272 10 C10 3.1221 0.7109 0.9464 C.ar 1 <1> 0.0045 11 C11 3.8670 1.5327 0.0921 C.ar 1 <1> 0.0586 12 N12 5.2331 1.3131 0.3883 N.pl3 1 <1> -0.3052 13 C13 5.3318 0.3931 1.3850 C.2 1 <1> 0.0071 14 C14 4.1148 -0.0136 1.7710 C.2 1 <1> -0.0242 15 C15 3.8117 -1.0258 2.8498 C.3 1 <1> 0.0140 16 C16 3.4039 -2.3501 2.2056 C.3 1 <1> -0.0237 17 N17 4.5603 -2.9334 1.5103 N.4 1 <1> 0.2207 18 C18 2.9207 -3.3136 3.2858 C.3 1 <1> -0.0214 19 C19 3.2135 2.3602 -0.8289 C.ar 1 <1> -0.0329 20 C20 1.8151 2.3658 -0.8956 C.ar 1 <1> -0.0340 21 H21 -2.9905 1.0669 2.1202 H 1 <1> 0.0653 22 H22 -5.5152 1.0601 1.3612 H 1 <1> 0.0650 23 H23 -6.0000 2.4511 -0.7538 H 1 <1> 0.0732 24 H24 -0.7037 3.5193 0.3709 H 1 <1> 0.0589 25 H25 -0.7496 2.3535 1.7434 H 1 <1> 0.0589 26 H26 1.1469 0.0801 1.5410 H 1 <1> 0.0640 27 H27 6.0267 1.7764 -0.0770 H 1 <1> 0.1880 28 H28 6.2690 0.0367 1.8100 H 1 <1> 0.0721 29 H29 4.7063 -1.1912 3.4681 H 1 <1> 0.0362 30 H30 2.9835 -0.6653 3.4775 H 1 <1> 0.0362 31 H31 2.5848 -2.1812 1.4912 H 1 <1> 0.0850 32 H32 4.2836 -3.8060 1.0883 H 1 <1> 0.1997 33 H33 4.8795 -2.3064 0.7885 H 1 <1> 0.1997 34 H34 5.3043 -3.1081 2.1675 H 1 <1> 0.1997 35 H35 2.0559 -2.8698 3.8008 H 1 <1> 0.0284 36 H36 2.6152 -4.2665 2.8291 H 1 <1> 0.0284 37 H37 3.7225 -3.4887 4.0182 H 1 <1> 0.0284 38 H38 3.7902 2.9965 -1.4903 H 1 <1> 0.0637 39 H39 1.3091 3.0065 -1.6087 H 1 <1> 0.0635 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 2 6 1 7 6 7 1 8 7 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 1 13 12 13 1 14 13 14 2 15 14 10 1 16 14 15 1 17 15 16 1 18 16 17 1 19 16 18 1 20 11 19 ar 21 19 20 ar 22 20 8 ar 23 3 21 1 24 4 22 1 25 5 23 1 26 6 24 1 27 6 25 1 28 9 26 1 29 12 27 1 30 13 28 1 31 15 29 1 32 15 30 1 33 16 31 1 34 17 32 1 35 17 33 1 36 17 34 1 37 18 35 1 38 18 36 1 39 18 37 1 40 19 38 1 41 20 39 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 41 46 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:27 2004 @MOLECULE 41 46 1 77 82 1 0 0 SMALL GASTEIGER @ATOM 1 C1 7.3304 -0.6160 0.8060 C.3 1 <1> -0.0389 2 C2 5.7640 0.0947 0.5432 C.2 1 <1> -0.0445 3 C3 5.6130 1.1331 -0.3836 C.2 1 <1> -0.0269 4 C4 4.3527 1.7049 -0.5950 C.ar 1 <1> 0.0629 5 N5 4.2156 2.6984 -1.4837 N.ar 1 <1> -0.2722 6 C6 3.0323 3.2796 -1.7234 C.ar 1 <1> 0.0814 7 C7 1.8849 2.8586 -1.0405 C.ar 1 <1> 0.1091 8 N8 0.6989 3.4361 -1.2761 N.ar 1 <1> -0.2508 9 C9 0.5626 4.4296 -2.1649 C.ar 1 <1> 0.1416 10 C10 1.6694 4.8989 -2.8824 C.ar 1 <1> -0.0052 11 C11 2.9222 4.3157 -2.6585 C.ar 1 <1> -0.0204 12 O12 -0.6698 4.9905 -2.3732 O.3 1 <1> -0.3430 13 C13 -1.7658 4.5137 -1.5882 C.3 1 <1> 0.0359 14 C14 1.9913 1.8227 -0.1047 C.ar 1 <1> 0.1041 15 C15 3.2435 1.2384 0.1205 C.ar 1 <1> 0.0397 16 C16 3.3945 0.2000 1.0473 C.2 1 <1> -0.0455 17 C17 4.6547 -0.3718 1.2587 C.2 1 <1> -0.0565 18 N18 0.8511 1.3735 0.6026 N.pl3 1 <1> -0.2836 19 C19 0.0327 0.3580 0.0537 C.ar 1 <1> 0.0574 20 C20 -1.0060 0.6937 -0.8230 C.ar 1 <1> -0.0242 21 C21 -1.8157 -0.3110 -1.3661 C.ar 1 <1> 0.0256 22 C22 -1.5868 -1.6513 -1.0326 C.ar 1 <1> 0.0817 23 C23 -0.5481 -1.9869 -0.1559 C.ar 1 <1> 0.0256 24 C24 0.2616 -0.9822 0.3872 C.ar 1 <1> -0.0242 25 C25 -0.3012 -3.4325 0.2038 C.3 1 <1> -0.0039 26 N26 -0.0289 -3.5393 1.6444 N.4 1 <1> 0.2385 27 C27 0.2227 -4.9348 2.0321 C.3 1 <1> -0.0314 28 C28 -0.0417 -4.9615 3.5490 C.3 1 <1> -0.0077 29 C29 -1.0498 -3.8250 3.8015 C.3 1 <1> -0.0077 30 C30 -1.1994 -3.1315 2.4346 C.3 1 <1> -0.0314 31 O31 -2.3792 -2.6344 -1.5641 O.3 1 <1> -0.3371 32 P32 -1.8278 -3.4417 -2.7925 P.3 1 <1> 0.0502 33 O33 -0.4032 -3.7383 -2.5845 O.co2 1 <1> -0.6358 34 O34 -1.9994 -2.5884 -4.0992 O.co2 1 <1> -0.6358 35 O35 -2.6265 -4.7857 -2.9366 O.co2 1 <1> -0.6358 36 C36 -2.9360 0.0510 -2.3116 C.3 1 <1> -0.0039 37 N37 -4.1603 0.3157 -1.5422 N.4 1 <1> 0.2385 38 C38 -5.2777 0.6645 -2.4314 C.3 1 <1> -0.0314 39 C39 -6.2725 1.4058 -1.5191 C.3 1 <1> -0.0077 40 C40 -5.4107 2.0223 -0.4016 C.3 1 <1> -0.0077 41 C41 -3.9921 1.4855 -0.6681 C.3 1 <1> -0.0314 42 H42 8.0638 -0.1169 0.1556 H 1 <1> 0.0278 43 H43 7.6321 -0.4815 1.8552 H 1 <1> 0.0278 44 H44 7.3026 -1.6873 0.5582 H 1 <1> 0.0278 45 H45 6.4759 1.4960 -0.9401 H 1 <1> 0.0693 46 H46 1.5578 5.7026 -3.6012 H 1 <1> 0.0712 47 H47 3.7945 4.6614 -3.2013 H 1 <1> 0.0697 48 H48 -2.6761 5.0610 -1.8743 H 1 <1> 0.0497 49 H49 -1.9204 3.4404 -1.7726 H 1 <1> 0.0497 50 H50 -1.5653 4.6857 -0.5204 H 1 <1> 0.0497 51 H51 2.5316 -0.1629 1.6038 H 1 <1> 0.0634 52 H52 4.7722 -1.1795 1.9797 H 1 <1> 0.0622 53 H53 0.6168 1.7857 1.5170 H 1 <1> 0.1952 54 H54 -1.1833 1.7315 -1.0812 H 1 <1> 0.0643 55 H55 1.0658 -1.2421 1.0660 H 1 <1> 0.0643 56 H56 -1.1906 -4.0337 -0.0359 H 1 <1> 0.0867 57 H57 0.5689 -3.8118 -0.3520 H 1 <1> 0.0867 58 H58 0.7584 -2.9565 1.8819 H 1 <1> 0.2037 59 H59 -0.4658 -5.6194 1.5151 H 1 <1> 0.0814 60 H60 1.2639 -5.2218 1.8236 H 1 <1> 0.0814 61 H61 -0.4772 -5.9244 3.8541 H 1 <1> 0.0319 62 H62 0.8846 -4.7737 4.1117 H 1 <1> 0.0319 63 H63 -2.0202 -4.2242 4.1314 H 1 <1> 0.0319 64 H64 -0.6641 -3.1135 4.5465 H 1 <1> 0.0319 65 H65 -2.1206 -3.4598 1.9312 H 1 <1> 0.0814 66 H66 -1.2058 -2.0379 2.5525 H 1 <1> 0.0814 67 H67 -2.6688 0.9555 -2.8777 H 1 <1> 0.0867 68 H68 -3.1239 -0.7829 -3.0039 H 1 <1> 0.0867 69 H69 -4.3882 -0.4924 -0.9845 H 1 <1> 0.2037 70 H70 -4.9444 1.3254 -3.2450 H 1 <1> 0.0814 71 H71 -5.7470 -0.2381 -2.8498 H 1 <1> 0.0814 72 H72 -6.7945 2.2004 -2.0723 H 1 <1> 0.0319 73 H73 -7.0038 0.7070 -1.0870 H 1 <1> 0.0319 74 H74 -5.4165 3.1207 -0.4591 H 1 <1> 0.0319 75 H75 -5.7582 1.6968 0.5900 H 1 <1> 0.0319 76 H76 -3.3788 2.2442 -1.1762 H 1 <1> 0.0814 77 H77 -3.5091 1.1808 0.2720 H 1 <1> 0.0814 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 11 ar 11 11 6 ar 12 9 12 1 13 12 13 1 14 7 14 ar 15 14 15 ar 16 15 4 ar 17 15 16 1 18 16 17 2 19 17 2 1 20 14 18 1 21 18 19 1 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 19 ar 28 23 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 26 1 35 22 31 1 36 31 32 1 37 32 33 1 38 32 34 1 39 32 35 1 40 21 36 1 41 36 37 1 42 37 38 1 43 38 39 1 44 39 40 1 45 40 41 1 46 41 37 1 47 1 42 1 48 1 43 1 49 1 44 1 50 3 45 1 51 10 46 1 52 11 47 1 53 13 48 1 54 13 49 1 55 13 50 1 56 16 51 1 57 17 52 1 58 18 53 1 59 20 54 1 60 24 55 1 61 25 56 1 62 25 57 1 63 26 58 1 64 27 59 1 65 27 60 1 66 28 61 1 67 28 62 1 68 29 63 1 69 29 64 1 70 30 65 1 71 30 66 1 72 36 67 1 73 36 68 1 74 37 69 1 75 38 70 1 76 38 71 1 77 39 72 1 78 39 73 1 79 40 74 1 80 40 75 1 81 41 76 1 82 41 77 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 15 15 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:27 2004 @MOLECULE 15 15 1 32 32 1 0 0 SMALL GASTEIGER @ATOM 1 C1 5.9105 -0.8395 -2.0853 C.3 1 <1> -0.0397 2 C2 4.3820 -0.2193 -1.5314 C.ar 1 <1> -0.0504 3 C3 4.2965 0.4278 -0.2929 C.ar 1 <1> -0.0583 4 C4 3.0667 0.9268 0.1528 C.ar 1 <1> -0.0543 5 C5 1.9224 0.7786 -0.6401 C.ar 1 <1> -0.0244 6 C6 2.0079 0.1315 -1.8786 C.ar 1 <1> -0.0543 7 C7 3.2377 -0.3675 -2.3243 C.ar 1 <1> -0.0583 8 C8 0.6224 1.3061 -0.1690 C.2 1 <1> -0.0472 9 C9 -0.5204 0.8121 -0.6646 C.2 1 <1> 0.0038 10 C10 -1.8205 1.3396 -0.1935 C.2 1 <1> 0.2167 11 O11 -1.8517 2.2474 0.6358 O.2 1 <1> -0.3351 12 N12 -2.9550 0.8320 -0.6668 N.am 1 <1> -0.2944 13 C13 -4.1435 0.7586 0.1952 C.3 1 <1> 0.0319 14 C14 -5.2186 1.7003 -0.3394 C.3 1 <1> -0.0428 15 C15 -4.6779 -0.6708 0.2041 C.3 1 <1> -0.0428 16 H16 6.6792 -0.6260 -1.3280 H 1 <1> 0.0278 17 H17 5.8433 -1.9278 -2.2305 H 1 <1> 0.0278 18 H18 6.1931 -0.3518 -3.0299 H 1 <1> 0.0278 19 H19 5.1825 0.5425 0.3210 H 1 <1> 0.0620 20 H20 3.0005 1.4279 1.1118 H 1 <1> 0.0624 21 H21 1.1219 0.0168 -2.4925 H 1 <1> 0.0624 22 H22 3.3039 -0.8686 -3.2833 H 1 <1> 0.0620 23 H23 0.5945 2.0957 0.5804 H 1 <1> 0.0631 24 H24 -0.4925 0.0225 -1.4140 H 1 <1> 0.0702 25 H25 -2.9996 0.5002 -1.6091 H 1 <1> 0.1788 26 H26 -3.8767 1.0421 1.2240 H 1 <1> 0.0544 27 H27 -6.1037 1.6393 0.3109 H 1 <1> 0.0251 28 H28 -4.8449 2.7348 -0.3394 H 1 <1> 0.0251 29 H29 -5.5029 1.4042 -1.3599 H 1 <1> 0.0251 30 H30 -5.5664 -0.7169 0.8509 H 1 <1> 0.0251 31 H31 -4.9610 -0.9718 -0.8153 H 1 <1> 0.0251 32 H32 -3.9122 -1.3551 0.5982 H 1 <1> 0.0251 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 8 9 2 10 9 10 1 11 10 11 2 12 10 12 1 13 12 13 1 14 13 14 1 15 13 15 1 16 1 16 1 17 1 17 1 18 1 18 1 19 3 19 1 20 4 20 1 21 6 21 1 22 7 22 1 23 8 23 1 24 9 24 1 25 12 25 1 26 13 26 1 27 14 27 1 28 14 28 1 29 14 29 1 30 15 30 1 31 15 31 1 32 15 32 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 24 27 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:27 2004 @MOLECULE 24 27 1 46 49 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -3.0617 -1.4579 0.6079 N.4 1 <1> 0.2377 2 C2 -4.4984 -1.3004 0.8759 C.3 1 <1> 0.0327 3 C3 -5.2674 -2.4465 0.2202 C.3 1 <1> 0.0915 4 O4 -4.8439 -3.6898 0.7858 O.3 1 <1> -0.3891 5 C5 -4.9808 0.0308 0.3015 C.3 1 <1> 0.0915 6 O6 -4.6326 1.0903 1.1967 O.3 1 <1> -0.3891 7 C7 -4.7402 -1.3219 2.3824 C.3 1 <1> -0.0145 8 C8 -2.3035 -0.4939 1.4184 C.3 1 <1> -0.0065 9 C9 -0.8358 -0.5949 1.0785 C.ar 1 <1> 0.0048 10 C10 -0.3130 0.2076 0.0573 C.ar 1 <1> -0.0085 11 C11 1.0575 -0.0103 -0.1273 C.ar 1 <1> -0.0020 12 C12 1.9381 -0.8757 0.5327 C.ar 1 <1> -0.0090 13 C13 1.3404 -1.6434 1.5394 C.ar 1 <1> -0.0530 14 C14 -0.0281 -1.4888 1.7915 C.ar 1 <1> -0.0524 15 C15 3.2804 -0.7004 -0.0655 C.ar 1 <1> -0.0096 16 C16 3.1675 0.2678 -1.0704 C.ar 1 <1> -0.0096 17 C17 4.2940 0.6397 -1.8138 C.ar 1 <1> -0.0534 18 C18 5.5334 0.0435 -1.5523 C.ar 1 <1> -0.0611 19 C19 5.6463 -0.9247 -0.5474 C.ar 1 <1> -0.0611 20 C20 4.5198 -1.2966 0.1960 C.ar 1 <1> -0.0534 21 C21 1.7542 0.7053 -1.1084 C.ar 1 <1> -0.0090 22 C22 1.0803 1.6389 -1.9048 C.ar 1 <1> -0.0534 23 C23 -0.2902 1.8569 -1.7202 C.ar 1 <1> -0.0606 24 C24 -0.9869 1.1412 -0.7391 C.ar 1 <1> -0.0535 25 H25 -2.7687 -2.3910 0.8519 H 1 <1> 0.2024 26 H26 -2.8746 -1.2829 -0.3670 H 1 <1> 0.2024 27 H27 -6.3456 -2.3228 0.3993 H 1 <1> 0.0617 28 H28 -5.0660 -2.4603 -0.8611 H 1 <1> 0.0617 29 H29 -5.3258 -4.3972 0.3737 H 1 <1> 0.2097 30 H30 -4.5000 0.2137 -0.6707 H 1 <1> 0.0617 31 H31 -6.0740 0.0110 0.1814 H 1 <1> 0.0617 32 H32 -4.9354 1.9142 0.8334 H 1 <1> 0.2097 33 H33 -5.8169 -1.2036 2.5740 H 1 <1> 0.0289 34 H34 -4.4051 -2.2817 2.8024 H 1 <1> 0.0289 35 H35 -4.1980 -0.4932 2.8612 H 1 <1> 0.0289 36 H36 -2.6493 0.5279 1.2031 H 1 <1> 0.0867 37 H37 -2.4377 -0.7179 2.4869 H 1 <1> 0.0867 38 H38 1.9291 -2.3479 2.1158 H 1 <1> 0.0624 39 H39 -0.4821 -2.0874 2.5729 H 1 <1> 0.0622 40 H40 4.2066 1.3893 -2.5919 H 1 <1> 0.0624 41 H41 6.4056 0.3315 -2.1279 H 1 <1> 0.0618 42 H42 6.6059 -1.3864 -0.3449 H 1 <1> 0.0618 43 H43 4.6072 -2.0462 0.9741 H 1 <1> 0.0624 44 H44 1.6197 2.1930 -2.6644 H 1 <1> 0.0624 45 H45 -0.8119 2.5798 -2.3369 H 1 <1> 0.0618 46 H46 -2.0481 1.3099 -0.5961 H 1 <1> 0.0624 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 2 5 1 5 5 6 1 6 2 7 1 7 1 8 1 8 8 9 1 9 9 10 ar 10 10 11 ar 11 11 12 ar 12 12 13 ar 13 13 14 ar 14 14 9 ar 15 12 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 20 15 ar 22 16 21 ar 23 21 11 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 10 ar 28 1 25 1 29 1 26 1 30 3 27 1 31 3 28 1 32 4 29 1 33 5 30 1 34 5 31 1 35 6 32 1 36 7 33 1 37 7 34 1 38 7 35 1 39 8 36 1 40 8 37 1 41 13 38 1 42 14 39 1 43 17 40 1 44 18 41 1 45 19 42 1 46 20 43 1 47 22 44 1 48 23 45 1 49 24 46 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 24 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:27 2004 @MOLECULE 22 24 1 46 48 1 0 0 SMALL GASTEIGER @ATOM 1 C1 3.2131 1.6553 -1.0449 C.3 1 <1> -0.0425 2 C2 3.5985 0.2953 -0.0303 C.ar 1 <1> -0.0500 3 C3 4.9303 -0.1080 0.1236 C.ar 1 <1> -0.0577 4 C4 5.2404 -1.2023 0.9399 C.ar 1 <1> -0.0668 5 C5 4.2188 -1.8933 1.6023 C.ar 1 <1> -0.0606 6 C6 2.8870 -1.4900 1.4483 C.ar 1 <1> -0.0611 7 C7 2.5768 -0.3957 0.6320 C.ar 1 <1> -0.0171 8 C8 1.1690 0.0306 0.4692 C.ar 1 <1> 0.0421 9 C9 0.3393 -0.5668 -0.4873 C.ar 1 <1> 0.1287 10 N10 -0.9304 -0.1555 -0.6069 N.ar 1 <1> -0.2238 11 C11 -1.4194 0.8179 0.1736 C.ar 1 <1> 0.2013 12 N12 -0.6534 1.4113 1.0992 N.ar 1 <1> -0.2508 13 C13 0.6243 1.0441 1.2668 C.ar 1 <1> 0.0247 14 N14 -2.7654 1.2254 0.0178 N.pl3 1 <1> -0.2665 15 C15 -3.1796 2.2285 -0.9737 C.3 1 <1> 0.0732 16 C16 -4.4046 1.7880 -1.7963 C.3 1 <1> -0.0124 17 N17 -5.4948 1.3579 -0.9087 N.4 1 <1> 0.2299 18 C18 -5.0710 0.2665 -0.0199 C.3 1 <1> -0.0124 19 C19 -3.8581 0.6784 0.8350 C.3 1 <1> 0.0732 20 N20 0.8328 -1.5867 -1.3131 N.pl3 1 <1> -0.3243 21 C21 4.6042 -3.2534 2.6168 C.3 1 <1> -0.0434 22 C22 6.2001 0.7509 -0.6995 C.3 1 <1> -0.0431 23 H23 4.1432 2.0586 -1.4717 H 1 <1> 0.0270 24 H24 2.5518 1.3367 -1.8641 H 1 <1> 0.0270 25 H25 2.7223 2.4398 -0.4502 H 1 <1> 0.0270 26 H26 6.2716 -1.5146 1.0591 H 1 <1> 0.0562 27 H27 2.0959 -2.0251 1.9611 H 1 <1> 0.0567 28 H28 1.2351 1.5309 2.0185 H 1 <1> 0.0868 29 H29 -3.4380 3.1617 -0.4518 H 1 <1> 0.0580 30 H30 -2.3478 2.4067 -1.6710 H 1 <1> 0.0580 31 H31 -4.7607 2.6310 -2.4067 H 1 <1> 0.0834 32 H32 -4.1278 0.9449 -2.4463 H 1 <1> 0.0834 33 H33 -5.7866 2.1362 -0.3385 H 1 <1> 0.2015 34 H34 -6.2685 1.0309 -1.4659 H 1 <1> 0.2015 35 H35 -5.8987 0.0039 0.6552 H 1 <1> 0.0834 36 H36 -4.7887 -0.6077 -0.6249 H 1 <1> 0.0834 37 H37 -4.1688 1.4500 1.5547 H 1 <1> 0.0580 38 H38 -3.4781 -0.2035 1.3714 H 1 <1> 0.0580 39 H39 0.2186 -2.0232 -2.0154 H 1 <1> 0.1744 40 H40 1.8095 -1.8994 -1.2175 H 1 <1> 0.1744 41 H41 5.6930 -3.4099 2.6076 H 1 <1> 0.0269 42 H42 4.2796 -3.0554 3.6489 H 1 <1> 0.0269 43 H43 4.1091 -4.1584 2.2350 H 1 <1> 0.0269 44 H44 5.7572 1.5700 -1.2851 H 1 <1> 0.0269 45 H45 6.9030 1.1739 0.0333 H 1 <1> 0.0269 46 H46 6.7325 0.0709 -1.3807 H 1 <1> 0.0269 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 8 ar 15 11 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 14 1 22 9 20 1 23 5 21 1 24 3 22 1 25 1 23 1 26 1 24 1 27 1 25 1 28 4 26 1 29 6 27 1 30 13 28 1 31 15 29 1 32 15 30 1 33 16 31 1 34 16 32 1 35 17 33 1 36 17 34 1 37 18 35 1 38 18 36 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 21 41 1 44 21 42 1 45 21 43 1 46 22 44 1 47 22 45 1 48 22 46 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 25 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:28 2004 @MOLECULE 26 25 1 62 62 1 0 0 SMALL GASTEIGER @ATOM 1 N1 6.5263 -2.1626 2.8547 N.4 1 <1> 0.2308 2 C2 7.9380 -1.8358 2.6072 C.3 1 <1> -0.0204 3 C3 8.1823 -1.7416 1.1038 C.3 1 <1> -0.0193 4 C4 8.2728 -0.4986 3.2617 C.3 1 <1> -0.0193 5 C5 8.8243 -2.9279 3.1991 C.3 1 <1> -0.0193 6 C6 5.6708 -1.2914 2.0361 C.3 1 <1> -0.0313 7 C7 4.2052 -1.6614 2.2594 C.3 1 <1> 0.0084 8 C8 3.3188 -0.7898 1.3709 C.3 1 <1> 0.0485 9 O9 1.9451 -1.1063 1.6110 O.3 1 <1> -0.3565 10 C10 0.9939 -0.4225 0.9008 C.ar 1 <1> 0.0778 11 C11 -0.3641 -0.6883 1.1135 C.ar 1 <1> 0.0054 12 C12 -1.3362 0.0105 0.3877 C.ar 1 <1> 0.0778 13 C13 -0.9503 0.9750 -0.5508 C.ar 1 <1> -0.0212 14 C14 0.4077 1.2408 -0.7635 C.ar 1 <1> -0.0437 15 C15 1.3798 0.5420 -0.0377 C.ar 1 <1> -0.0212 16 O16 -2.6651 -0.2496 0.5959 O.3 1 <1> -0.3565 17 C17 -3.6211 0.4779 -0.1798 C.3 1 <1> 0.0485 18 C18 -5.0322 0.0380 0.2077 C.3 1 <1> 0.0084 19 C19 -6.0521 0.7821 -0.6530 C.3 1 <1> -0.0313 20 N20 -7.4109 0.3951 -0.2474 N.4 1 <1> 0.2308 21 C21 -8.3925 1.1433 -1.0458 C.3 1 <1> -0.0204 22 C22 -9.7777 0.9885 -0.4245 C.3 1 <1> -0.0193 23 C23 -8.0083 2.6200 -1.0708 C.3 1 <1> -0.0193 24 C24 -8.4105 0.5982 -2.4710 C.3 1 <1> -0.0193 25 H25 6.3487 -3.1227 2.6043 H 1 <1> 0.2019 26 H26 6.3067 -2.0148 3.8273 H 1 <1> 0.2019 27 H27 9.2402 -1.4969 0.9275 H 1 <1> 0.0287 28 H28 7.9530 -2.7052 0.6254 H 1 <1> 0.0287 29 H29 7.5544 -0.9491 0.6707 H 1 <1> 0.0287 30 H30 9.3301 -0.2617 3.0719 H 1 <1> 0.0287 31 H31 7.6451 0.2965 2.8330 H 1 <1> 0.0287 32 H32 8.1092 -0.5611 4.3476 H 1 <1> 0.0287 33 H33 9.8781 -2.6758 3.0096 H 1 <1> 0.0287 34 H34 8.6618 -2.9954 4.2849 H 1 <1> 0.0287 35 H35 8.5964 -3.8939 2.7250 H 1 <1> 0.0287 36 H36 5.8211 -0.2412 2.3268 H 1 <1> 0.0814 37 H37 5.9133 -1.4242 0.9715 H 1 <1> 0.0814 38 H38 4.0430 -2.7174 1.9976 H 1 <1> 0.0336 39 H39 3.9332 -1.4898 3.3113 H 1 <1> 0.0336 40 H40 3.4856 0.2720 1.6047 H 1 <1> 0.0529 41 H41 3.5485 -0.9814 0.3124 H 1 <1> 0.0529 42 H42 -0.6629 -1.4351 1.8401 H 1 <1> 0.0738 43 H43 -1.7030 1.5160 -1.1128 H 1 <1> 0.0715 44 H44 0.7065 1.9876 -1.4901 H 1 <1> 0.0694 45 H45 2.4313 0.7477 -0.2024 H 1 <1> 0.0715 46 H46 -3.5178 1.5554 0.0158 H 1 <1> 0.0529 47 H47 -3.4659 0.2744 -1.2496 H 1 <1> 0.0529 48 H48 -5.1454 -1.0431 0.0392 H 1 <1> 0.0336 49 H49 -5.2193 0.2743 1.2656 H 1 <1> 0.0336 50 H50 -5.9351 1.8672 -0.5157 H 1 <1> 0.0814 51 H51 -5.9085 0.5203 -1.7117 H 1 <1> 0.0814 52 H52 -7.5466 -0.5913 -0.4044 H 1 <1> 0.2019 53 H53 -7.5510 0.6104 0.7273 H 1 <1> 0.2019 54 H54 -10.5056 1.5510 -1.0276 H 1 <1> 0.0287 55 H55 -10.0668 -0.0727 -0.4121 H 1 <1> 0.0287 56 H56 -9.7761 1.3887 0.6001 H 1 <1> 0.0287 57 H57 -8.7474 3.1722 -1.6698 H 1 <1> 0.0287 58 H58 -8.0030 3.0236 -0.0476 H 1 <1> 0.0287 59 H59 -7.0148 2.7414 -1.5270 H 1 <1> 0.0287 60 H60 -9.1470 1.1631 -3.0612 H 1 <1> 0.0287 61 H61 -7.4178 0.7155 -2.9300 H 1 <1> 0.0287 62 H62 -8.6968 -0.4638 -2.4628 H 1 <1> 0.0287 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 1 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 ar 11 11 12 ar 12 12 13 ar 13 13 14 ar 14 14 15 ar 15 15 10 ar 16 12 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 20 21 1 22 21 22 1 23 21 23 1 24 21 24 1 25 1 25 1 26 1 26 1 27 3 27 1 28 3 28 1 29 3 29 1 30 4 30 1 31 4 31 1 32 4 32 1 33 5 33 1 34 5 34 1 35 5 35 1 36 6 36 1 37 6 37 1 38 7 38 1 39 7 39 1 40 8 40 1 41 8 41 1 42 11 42 1 43 13 43 1 44 14 44 1 45 15 45 1 46 17 46 1 47 17 47 1 48 18 48 1 49 18 49 1 50 19 50 1 51 19 51 1 52 20 52 1 53 20 53 1 54 22 54 1 55 22 55 1 56 22 56 1 57 23 57 1 58 23 58 1 59 23 59 1 60 24 60 1 61 24 61 1 62 24 62 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 17 17 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:28 2004 @MOLECULE 17 17 1 38 38 1 0 0 SMALL GASTEIGER @ATOM 1 C1 -0.2616 3.1760 -2.0401 C.3 1 <1> -0.0394 2 C2 0.7173 2.0864 -1.1009 C.ar 1 <1> -0.0470 3 C3 0.8542 2.2809 0.2788 C.ar 1 <1> -0.0475 4 C4 1.6418 1.4042 1.0345 C.ar 1 <1> -0.0580 5 C5 2.2925 0.3331 0.4106 C.ar 1 <1> -0.0543 6 C6 2.1556 0.1387 -0.9691 C.ar 1 <1> -0.0241 7 C7 1.3680 1.0153 -1.7248 C.ar 1 <1> -0.0514 8 C8 2.8435 -0.9937 -1.6287 C.2 1 <1> -0.0472 9 C9 2.1382 -1.8831 -2.3407 C.2 1 <1> 0.0038 10 C10 0.6712 -1.7332 -2.4675 C.2 1 <1> 0.2165 11 O11 0.1533 -1.6725 -3.5815 O.2 1 <1> -0.3351 12 N12 -0.0869 -1.6640 -1.3769 N.am 1 <1> -0.2964 13 C13 -1.5353 -1.4458 -1.5013 C.3 1 <1> 0.0284 14 C14 -2.1847 -1.5388 -0.1213 C.3 1 <1> -0.0271 15 C15 -3.6482 -1.1177 -0.2185 C.3 1 <1> -0.0609 16 C16 -2.1016 -2.9763 0.3841 C.3 1 <1> -0.0609 17 C17 0.0454 3.6121 1.0542 C.3 1 <1> -0.0395 18 H18 -0.2427 2.8575 -3.0928 H 1 <1> 0.0278 19 H19 -1.3000 3.1543 -1.6779 H 1 <1> 0.0278 20 H20 0.1395 4.1977 -1.9678 H 1 <1> 0.0278 21 H21 1.7478 1.5547 2.1028 H 1 <1> 0.0620 22 H22 2.9023 -0.3457 0.9957 H 1 <1> 0.0624 23 H23 1.2620 0.8647 -2.7930 H 1 <1> 0.0626 24 H24 3.9229 -1.1041 -1.5354 H 1 <1> 0.0631 25 H25 2.6444 -2.7162 -2.8261 H 1 <1> 0.0702 26 H26 0.3284 -1.7604 -0.4723 H 1 <1> 0.1785 27 H27 -1.7275 -0.4464 -1.9186 H 1 <1> 0.0516 28 H28 -1.9738 -2.2153 -2.1537 H 1 <1> 0.0516 29 H29 -1.6540 -0.8847 0.5860 H 1 <1> 0.0315 30 H30 -4.1079 -1.1875 0.7784 H 1 <1> 0.0233 31 H31 -3.7168 -0.0785 -0.5726 H 1 <1> 0.0233 32 H32 -4.1856 -1.7852 -0.9082 H 1 <1> 0.0233 33 H33 -1.0441 -3.2718 0.4512 H 1 <1> 0.0233 34 H34 -2.5581 -3.0500 1.3822 H 1 <1> 0.0233 35 H35 -2.6180 -3.6502 -0.3152 H 1 <1> 0.0233 36 H36 -0.5176 4.1787 0.2979 H 1 <1> 0.0278 37 H37 -0.6551 3.2345 1.8136 H 1 <1> 0.0278 38 H38 0.7844 4.2779 1.5238 H 1 <1> 0.0278 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 2 10 9 10 1 11 10 11 2 12 10 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 14 16 1 17 3 17 1 18 1 18 1 19 1 19 1 20 1 20 1 21 4 21 1 22 5 22 1 23 7 23 1 24 8 24 1 25 9 25 1 26 12 26 1 27 13 27 1 28 13 28 1 29 14 29 1 30 15 30 1 31 15 31 1 32 15 32 1 33 16 33 1 34 16 34 1 35 16 35 1 36 17 36 1 37 17 37 1 38 17 38 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 29 29 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:28 2004 @MOLECULE 29 29 1 40 41 1 0 0 SMALL GASTEIGER @ATOM 1 N1 7.2860 3.2045 -1.1344 N.pl3 1 <1> 0.0896 2 O2 7.3304 4.2010 -1.8315 O.2 1 <1> -0.1678 3 O3 8.2361 2.9093 -0.4335 O.2 1 <1> -0.1678 4 C4 6.0848 2.3572 -1.1389 C.ar 1 <1> 0.1585 5 C5 6.0297 1.2165 -0.3292 C.ar 1 <1> -0.0209 6 C6 4.8856 0.4096 -0.3335 C.ar 1 <1> -0.0547 7 C7 3.7966 0.7434 -1.1476 C.ar 1 <1> -0.0257 8 C8 3.8517 1.8842 -1.9573 C.ar 1 <1> -0.0547 9 C9 4.9958 2.6911 -1.9530 C.ar 1 <1> -0.0209 10 C10 2.5627 -0.1269 -1.1523 C.3 1 <1> 0.0675 11 O11 1.6327 0.3594 -0.1809 O.3 1 <1> -0.3554 12 C12 0.4354 -0.2940 -0.0532 C.ar 1 <1> 0.0690 13 C13 -0.6513 0.0724 -0.8563 C.ar 1 <1> -0.0279 14 C14 -1.8748 -0.5954 -0.7258 C.ar 1 <1> -0.0494 15 C15 -2.0117 -1.6296 0.2078 C.ar 1 <1> -0.0396 16 C16 -0.9251 -1.9960 1.0109 C.ar 1 <1> -0.0494 17 C17 0.2985 -1.3283 0.8804 C.ar 1 <1> -0.0279 18 C18 -3.3314 -2.3499 0.3486 C.3 1 <1> -0.0171 19 C19 -4.2039 -1.6196 1.3685 C.3 1 <1> 0.0005 20 S20 -5.8056 -2.4711 1.5168 S.3 1 <1> -0.0998 21 C21 -6.8256 -1.6110 2.6798 C.2 1 <1> 0.1414 22 N22 -6.7395 -1.8910 3.9669 N.2 1 <1> -0.3038 23 N23 -7.6981 -0.6616 2.2474 N.pl3 1 <1> -0.3221 24 H24 6.8729 0.9580 0.3011 H 1 <1> 0.0645 25 H25 4.8429 -0.4736 0.2935 H 1 <1> 0.0615 26 H26 3.0085 2.1427 -2.5876 H 1 <1> 0.0615 27 H27 5.0385 3.5744 -2.5800 H 1 <1> 0.0645 28 H28 2.0891 -0.0972 -2.1446 H 1 <1> 0.0575 29 H29 2.8351 -1.1617 -0.8975 H 1 <1> 0.0575 30 H30 -0.5453 0.8732 -1.5792 H 1 <1> 0.0678 31 H31 -2.7162 -0.3117 -1.3476 H 1 <1> 0.0659 32 H32 -1.0312 -2.7967 1.7338 H 1 <1> 0.0659 33 H33 1.1399 -1.6121 1.5022 H 1 <1> 0.0678 34 H34 -3.8530 -2.3656 -0.6197 H 1 <1> 0.0325 35 H35 -3.1595 -3.3784 0.6987 H 1 <1> 0.0325 36 H36 -3.7087 -1.6191 2.3507 H 1 <1> 0.0369 37 H37 -4.3797 -0.5857 1.0366 H 1 <1> 0.0369 38 H38 -7.3204 -1.4012 4.6292 H 1 <1> 0.1592 39 H39 -8.2917 -0.1611 2.9242 H 1 <1> 0.1730 40 H40 -7.7653 -0.4431 1.2431 H 1 <1> 0.1730 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 4 ar 10 7 10 1 11 10 11 1 12 11 12 1 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 12 ar 19 15 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 2 24 21 23 1 25 5 24 1 26 6 25 1 27 8 26 1 28 9 27 1 29 10 28 1 30 10 29 1 31 13 30 1 32 14 31 1 33 16 32 1 34 17 33 1 35 18 34 1 36 18 35 1 37 19 36 1 38 19 37 1 39 22 38 1 40 23 39 1 41 23 40 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 15 16 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:28 2004 @MOLECULE 15 16 1 31 32 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.6140 -0.5246 0.0239 N.am 1 <1> -0.2790 2 C2 -2.1590 -0.5539 1.4214 C.3 1 <1> 0.0271 3 C3 -0.7040 -0.0723 1.5732 C.3 1 <1> -0.0269 4 C4 0.2386 -0.8257 0.6163 C.3 1 <1> -0.0124 5 C5 -0.2658 -0.7583 -0.8372 C.3 1 <1> -0.0269 6 C6 -1.7318 -1.2220 -0.9228 C.3 1 <1> 0.0271 7 C7 1.6314 -0.2493 0.7055 C.ar 1 <1> -0.0441 8 C8 1.8544 1.0952 0.3853 C.ar 1 <1> -0.0583 9 C9 3.1458 1.6296 0.4680 C.ar 1 <1> -0.0615 10 C10 4.2141 0.8194 0.8708 C.ar 1 <1> -0.0617 11 C11 3.9911 -0.5251 1.1909 C.ar 1 <1> -0.0615 12 C12 2.6998 -1.0595 1.1083 C.ar 1 <1> -0.0583 13 C13 -3.7346 0.0842 -0.3538 C.2 1 <1> 0.2718 14 O14 -4.1534 1.0743 0.2840 O.2 1 <1> -0.3319 15 N15 -4.4094 -0.3604 -1.4101 N.am 1 <1> -0.3067 16 H16 -2.8026 0.1042 2.0236 H 1 <1> 0.0508 17 H17 -2.2199 -1.5854 1.7985 H 1 <1> 0.0508 18 H18 -0.6492 1.0015 1.3409 H 1 <1> 0.0290 19 H19 -0.3667 -0.2505 2.6049 H 1 <1> 0.0290 20 H20 0.2878 -1.8802 0.9254 H 1 <1> 0.0350 21 H21 -0.2036 0.2779 -1.2008 H 1 <1> 0.0290 22 H22 0.3478 -1.4156 -1.4707 H 1 <1> 0.0290 23 H23 -2.1071 -1.0321 -1.9392 H 1 <1> 0.0508 24 H24 -1.7790 -2.2983 -0.7006 H 1 <1> 0.0508 25 H25 1.0272 1.7225 0.0733 H 1 <1> 0.0620 26 H26 3.3185 2.6707 0.2202 H 1 <1> 0.0618 27 H27 5.2140 1.2331 0.9348 H 1 <1> 0.0618 28 H28 4.8183 -1.1524 1.5027 H 1 <1> 0.0618 29 H29 2.5272 -2.1006 1.3562 H 1 <1> 0.0620 30 H30 -5.2519 0.0973 -1.6941 H 1 <1> 0.1699 31 H31 -4.0743 -1.1524 -1.9204 H 1 <1> 0.1699 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 4 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 7 ar 14 1 13 1 15 13 14 2 16 13 15 1 17 2 16 1 18 2 17 1 19 3 18 1 20 3 19 1 21 4 20 1 22 5 21 1 23 5 22 1 24 6 23 1 25 6 24 1 26 8 25 1 27 9 26 1 28 10 27 1 29 11 28 1 30 12 29 1 31 15 30 1 32 15 31 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 24 23 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:28 2004 @MOLECULE 24 23 1 46 45 1 0 0 SMALL GASTEIGER @ATOM 1 N1 4.6364 0.4385 -1.3480 N.am 1 <1> -0.2906 2 C2 5.6641 1.0140 -0.4684 C.3 1 <1> 0.0773 3 C3 6.9732 0.2458 -0.6442 C.3 1 <1> 0.0098 4 C4 8.0111 0.7964 0.3043 C.2 1 <1> 0.0458 5 O5 7.7152 1.6899 1.0805 O.co2 1 <1> -0.5463 6 O6 9.2385 0.3108 0.2937 O.co2 1 <1> -0.5463 7 C7 5.8795 2.4646 -0.8280 C.2 1 <1> 0.0683 8 O8 6.2145 2.7690 -1.9609 O.co2 1 <1> -0.5441 9 O9 5.7054 3.4034 0.0835 O.co2 1 <1> -0.5441 10 C10 3.5019 -0.0245 -0.8309 C.2 1 <1> 0.2154 11 O11 3.3019 0.0516 0.3803 O.2 1 <1> -0.3364 12 C12 2.4594 -0.6438 -1.7308 C.3 1 <1> 0.1040 13 N13 1.2886 -1.0307 -0.9305 N.am 1 <1> -0.2849 14 C14 0.2559 -1.6345 -1.5117 C.2 1 <1> 0.2420 15 O15 0.2819 -1.8723 -2.7182 O.2 1 <1> -0.3323 16 C16 -0.9485 -2.0281 -0.6904 C.3 1 <1> 0.0542 17 N17 -0.5400 -2.9782 0.3543 N.4 1 <1> 0.2283 18 C18 -1.9903 -2.6836 -1.5958 C.3 1 <1> 0.0028 19 C19 -3.3317 -2.7459 -0.8668 C.3 1 <1> -0.0187 20 C20 -4.4264 -3.1606 -1.8489 C.3 1 <1> 0.0578 21 N21 -5.7232 -3.1812 -1.1571 N.pl3 1 <1> -0.2383 22 C22 -6.8447 -3.5617 -1.8258 C.cat 1 <1> 0.3211 23 N23 -6.7670 -3.9221 -3.0933 N.pl3 1 <1> -0.2516 24 N24 -8.0462 -3.5708 -1.1887 N.pl3 1 <1> -0.2516 25 H25 4.7903 0.3951 -2.3351 H 1 <1> 0.1793 26 H26 5.3344 0.9553 0.5793 H 1 <1> 0.0597 27 H27 6.8141 -0.8190 -0.4187 H 1 <1> 0.0333 28 H28 7.3373 0.3603 -1.6758 H 1 <1> 0.0333 29 H29 2.1447 0.0841 -2.4931 H 1 <1> 0.0627 30 H30 2.8710 -1.5409 -2.2162 H 1 <1> 0.0627 31 H31 1.2686 -0.8399 0.0509 H 1 <1> 0.1795 32 H32 -1.3940 -1.1345 -0.2290 H 1 <1> 0.0966 33 H33 -1.3488 -3.2360 0.8979 H 1 <1> 0.2003 34 H34 -0.1505 -3.8066 -0.0677 H 1 <1> 0.2003 35 H35 0.1406 -2.5495 0.9617 H 1 <1> 0.2003 36 H36 -2.1117 -2.0912 -2.5146 H 1 <1> 0.0327 37 H37 -1.6744 -3.7066 -1.8481 H 1 <1> 0.0327 38 H38 -3.2814 -3.4874 -0.0559 H 1 <1> 0.0295 39 H39 -3.5789 -1.7562 -0.4553 H 1 <1> 0.0295 40 H40 -4.4766 -2.4394 -2.6779 H 1 <1> 0.0627 41 H41 -4.2153 -4.1669 -2.2396 H 1 <1> 0.0627 42 H42 -5.7825 -2.9075 -0.1659 H 1 <1> 0.2427 43 H43 -7.6163 -4.2103 -3.5998 H 1 <1> 0.2394 44 H44 -5.8570 -3.9151 -3.5758 H 1 <1> 0.2394 45 H45 -8.1068 -3.2896 -0.1997 H 1 <1> 0.2394 46 H46 -8.8955 -3.8589 -1.6952 H 1 <1> 0.2394 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 4 6 1 6 2 7 1 7 7 8 1 8 7 9 1 9 1 10 1 10 10 11 2 11 10 12 1 12 12 13 1 13 13 14 1 14 14 15 2 15 14 16 1 16 16 17 1 17 16 18 1 18 18 19 1 19 19 20 1 20 20 21 1 21 21 22 1 22 22 23 1 23 22 24 1 24 1 25 1 25 2 26 1 26 3 27 1 27 3 28 1 28 12 29 1 29 12 30 1 30 13 31 1 31 16 32 1 32 17 33 1 33 17 34 1 34 17 35 1 35 18 36 1 36 18 37 1 37 19 38 1 38 19 39 1 39 20 40 1 40 20 41 1 41 21 42 1 42 23 43 1 43 23 44 1 44 24 45 1 45 24 46 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 34 38 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:28 2004 @MOLECULE 34 38 1 69 73 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -4.7629 -0.3403 -0.6219 N.4 1 <1> 0.2367 2 C2 -4.5398 -1.7843 -0.4606 C.3 1 <1> -0.0316 3 C3 -5.9118 -2.3352 -0.0297 C.3 1 <1> -0.0077 4 C4 -6.9422 -1.3541 -0.6192 C.3 1 <1> -0.0077 5 C5 -6.0927 -0.2288 -1.2385 C.3 1 <1> -0.0316 6 C6 -3.7312 0.2609 -1.4793 C.3 1 <1> -0.0105 7 C7 -2.4037 0.3054 -0.7239 C.3 1 <1> 0.0827 8 O8 -1.4656 1.0991 -1.4552 O.3 1 <1> -0.3546 9 C9 -0.2143 1.2687 -0.9237 C.ar 1 <1> 0.0689 10 C10 0.7345 2.0444 -1.6005 C.ar 1 <1> -0.0279 11 C11 2.0132 2.2177 -1.0574 C.ar 1 <1> -0.0488 12 C12 2.3430 1.6152 0.1626 C.ar 1 <1> -0.0319 13 C13 1.3942 0.8395 0.8394 C.ar 1 <1> -0.0488 14 C14 0.1156 0.6662 0.2962 C.ar 1 <1> -0.0279 15 C15 3.7221 1.8021 0.7484 C.3 1 <1> 0.0208 16 C16 3.5950 2.2600 2.2132 C.3 1 <1> -0.0042 17 C17 4.8999 2.8318 2.7981 C.3 1 <1> -0.0449 18 C18 5.9831 1.7827 3.1105 C.3 1 <1> -0.0480 19 C19 6.6689 1.2111 1.8558 C.3 1 <1> -0.0250 20 C20 5.8175 0.2861 1.0194 C.ar 1 <1> -0.0345 21 C21 4.5295 0.5440 0.5352 C.ar 1 <1> -0.0287 22 C22 3.8641 -0.4196 -0.2320 C.ar 1 <1> -0.0486 23 C23 4.4866 -1.6413 -0.5150 C.ar 1 <1> -0.0279 24 C24 5.7746 -1.8992 -0.0308 C.ar 1 <1> 0.0685 25 C25 6.4401 -0.9356 0.7364 C.ar 1 <1> -0.0247 26 O26 6.3839 -3.0946 -0.3077 O.3 1 <1> -0.3630 27 C27 5.6686 -4.0445 -1.1021 C.3 1 <1> 0.0315 28 C28 2.4932 3.2858 2.3310 C.ar 1 <1> -0.0433 29 C29 2.5591 4.4721 1.5904 C.ar 1 <1> -0.0583 30 C30 1.5376 5.4232 1.6996 C.ar 1 <1> -0.0615 31 C31 0.4501 5.1880 2.5493 C.ar 1 <1> -0.0617 32 C32 0.3842 4.0017 3.2899 C.ar 1 <1> -0.0615 33 C33 1.4057 3.0507 3.1807 C.ar 1 <1> -0.0583 34 H34 3.2511 1.4305 2.8275 H 1 <1> 0.0359 35 H35 -4.7439 0.1256 0.2717 H 1 <1> 0.2034 36 H36 -4.2273 -2.2448 -1.4094 H 1 <1> 0.0814 37 H37 -3.7893 -1.9841 0.3184 H 1 <1> 0.0814 38 H38 -6.0758 -3.3429 -0.4392 H 1 <1> 0.0319 39 H39 -5.9987 -2.3571 1.0666 H 1 <1> 0.0319 40 H40 -7.5505 -1.8401 -1.3962 H 1 <1> 0.0319 41 H41 -7.5943 -0.9466 0.1674 H 1 <1> 0.0319 42 H42 -6.0097 -0.3592 -2.3275 H 1 <1> 0.0814 43 H43 -6.5268 0.7559 -1.0107 H 1 <1> 0.0814 44 H44 -3.6031 -0.3441 -2.3889 H 1 <1> 0.0834 45 H45 -4.0218 1.2869 -1.7491 H 1 <1> 0.0834 46 H46 -2.5540 0.7558 0.2683 H 1 <1> 0.0580 47 H47 -2.0013 -0.7127 -0.6165 H 1 <1> 0.0580 48 H48 0.4791 2.5109 -2.5451 H 1 <1> 0.0678 49 H49 2.7479 2.8183 -1.5814 H 1 <1> 0.0659 50 H50 1.6496 0.3731 1.7840 H 1 <1> 0.0659 51 H51 -0.6190 0.0655 0.8202 H 1 <1> 0.0678 52 H52 4.2369 2.6005 0.1939 H 1 <1> 0.0414 53 H53 5.3254 3.5414 2.0733 H 1 <1> 0.0271 54 H54 4.6623 3.3524 3.7375 H 1 <1> 0.0271 55 H55 6.7588 2.2496 3.7352 H 1 <1> 0.0269 56 H56 5.5193 0.9451 3.6520 H 1 <1> 0.0269 57 H57 6.9712 2.0510 1.2131 H 1 <1> 0.0319 58 H58 7.5561 0.6439 2.1738 H 1 <1> 0.0319 59 H59 2.8668 -0.2198 -0.6070 H 1 <1> 0.0659 60 H60 3.9713 -2.3874 -1.1090 H 1 <1> 0.0678 61 H61 7.4374 -1.1354 1.1113 H 1 <1> 0.0681 62 H62 6.2899 -4.9429 -1.2320 H 1 <1> 0.0490 63 H63 4.7326 -4.3262 -0.5977 H 1 <1> 0.0490 64 H64 5.4476 -3.6160 -2.0907 H 1 <1> 0.0490 65 H65 3.4011 4.6542 0.9324 H 1 <1> 0.0620 66 H66 1.5887 6.3417 1.1262 H 1 <1> 0.0618 67 H67 -0.3409 5.9244 2.6338 H 1 <1> 0.0618 68 H68 -0.4578 3.8196 3.9479 H 1 <1> 0.0618 69 H69 1.3546 2.1322 3.7541 H 1 <1> 0.0620 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 1 1 6 1 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 9 ar 16 12 15 1 17 15 16 1 18 16 34 1 19 16 17 1 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 ar 24 21 15 1 25 21 22 ar 26 22 23 ar 27 23 24 ar 28 24 25 ar 29 25 20 ar 30 24 26 1 31 26 27 1 32 16 28 1 33 28 29 ar 34 29 30 ar 35 30 31 ar 36 31 32 ar 37 32 33 ar 38 33 28 ar 39 1 35 1 40 2 36 1 41 2 37 1 42 3 38 1 43 3 39 1 44 4 40 1 45 4 41 1 46 5 42 1 47 5 43 1 48 6 44 1 49 6 45 1 50 7 46 1 51 7 47 1 52 10 48 1 53 11 49 1 54 13 50 1 55 14 51 1 56 15 52 1 57 17 53 1 58 17 54 1 59 18 55 1 60 18 56 1 61 19 57 1 62 19 58 1 63 22 59 1 64 23 60 1 65 25 61 1 66 27 62 1 67 27 63 1 68 27 64 1 69 29 65 1 70 30 66 1 71 31 67 1 72 32 68 1 73 33 69 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 30 32 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:28 2004 @MOLECULE 30 32 1 59 61 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.9924 2.3220 -0.5421 N.am 1 <1> -0.1548 2 N2 -1.9837 1.4760 0.0658 N.2 1 <1> -0.1951 3 C3 -0.7609 1.4672 -0.4311 C.2 1 <1> 0.0934 4 C4 -0.4432 2.3202 -1.5981 C.2 1 <1> 0.0891 5 N5 -1.3894 3.0763 -2.1230 N.2 1 <1> -0.2056 6 C6 -2.6841 3.0803 -1.5903 C.2 1 <1> 0.3460 7 O7 -3.5615 3.8057 -2.1065 O.2 1 <1> -0.2882 8 C8 0.9214 2.3253 -2.1709 C.ar 1 <1> -0.0011 9 C9 1.8901 3.1996 -1.6637 C.ar 1 <1> -0.0567 10 C10 3.1810 3.2045 -2.2055 C.ar 1 <1> -0.0439 11 C11 3.5032 2.3351 -3.2546 C.ar 1 <1> 0.0364 12 C12 2.5345 1.4609 -3.7618 C.ar 1 <1> -0.0439 13 C13 1.2436 1.4560 -3.2200 C.ar 1 <1> -0.0567 14 N14 4.8079 2.3401 -3.8022 N.pl3 1 <1> -0.3235 15 C15 5.1512 1.4149 -4.8918 C.3 1 <1> 0.0119 16 C16 5.8200 3.2703 -3.2815 C.3 1 <1> 0.0119 17 C17 0.2841 0.6113 0.1738 C.ar 1 <1> -0.0029 18 C18 0.5010 -0.6816 -0.3176 C.ar 1 <1> -0.0572 19 C19 1.4895 -1.4912 0.2547 C.ar 1 <1> -0.0440 20 C20 2.2610 -1.0080 1.3183 C.ar 1 <1> 0.0363 21 C21 2.0440 0.2848 1.8097 C.ar 1 <1> -0.0440 22 C22 1.0556 1.0945 1.2374 C.ar 1 <1> -0.0572 23 N23 3.2600 -1.8263 1.8967 N.pl3 1 <1> -0.3235 24 C24 4.0820 -1.3126 3.0018 C.3 1 <1> 0.0119 25 C25 3.4758 -3.1901 1.3924 C.3 1 <1> 0.0119 26 C26 -4.3582 2.3414 0.0012 C.3 1 <1> 0.0833 27 C27 -5.1849 1.2753 -0.6769 C.2 1 <1> -0.0574 28 C28 -6.4818 1.1365 -0.3695 C.2 1 <1> -0.0773 29 C29 -7.3085 0.0704 -1.0477 C.3 1 <1> -0.0440 30 C30 -7.1164 2.0462 0.6550 C.3 1 <1> -0.0440 31 H31 1.6406 3.8728 -0.8515 H 1 <1> 0.0583 32 H32 3.9311 3.8814 -1.8128 H 1 <1> 0.0596 33 H33 2.7840 0.7878 -4.5740 H 1 <1> 0.0596 34 H34 0.4935 0.7791 -3.6128 H 1 <1> 0.0583 35 H35 6.2020 1.5716 -5.1770 H 1 <1> 0.0472 36 H36 5.0225 0.3754 -4.5558 H 1 <1> 0.0472 37 H37 4.5105 1.6090 -5.7646 H 1 <1> 0.0472 38 H38 5.3726 3.8728 -2.4772 H 1 <1> 0.0472 39 H39 6.6731 2.7073 -2.8751 H 1 <1> 0.0472 40 H40 6.1612 3.9409 -4.0838 H 1 <1> 0.0472 41 H41 -0.0964 -1.0558 -1.1411 H 1 <1> 0.0582 42 H42 1.6575 -2.4922 -0.1258 H 1 <1> 0.0596 43 H43 2.6413 0.6589 2.6333 H 1 <1> 0.0596 44 H44 0.8877 2.0956 1.6178 H 1 <1> 0.0582 45 H45 4.7944 -2.0918 3.3105 H 1 <1> 0.0472 46 H46 4.6424 -0.4256 2.6716 H 1 <1> 0.0472 47 H47 3.4409 -1.0541 3.8575 H 1 <1> 0.0472 48 H48 2.7686 -3.3849 0.5727 H 1 <1> 0.0472 49 H49 4.5026 -3.2909 1.0111 H 1 <1> 0.0472 50 H50 3.3012 -3.9196 2.1970 H 1 <1> 0.0472 51 H51 -4.3326 2.1383 1.0819 H 1 <1> 0.0634 52 H52 -4.8199 3.3222 -0.1853 H 1 <1> 0.0634 53 H53 -4.7272 0.6192 -1.4158 H 1 <1> 0.0596 54 H54 -8.3381 0.1171 -0.6634 H 1 <1> 0.0274 55 H55 -7.3236 0.2420 -2.1341 H 1 <1> 0.0274 56 H56 -6.8900 -0.9234 -0.8308 H 1 <1> 0.0274 57 H57 -6.3570 2.7481 1.0300 H 1 <1> 0.0274 58 H58 -7.9352 2.6175 0.1934 H 1 <1> 0.0274 59 H59 -7.5016 1.4521 1.4968 H 1 <1> 0.0274 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 6 1 6 6 1 1 7 6 7 2 8 4 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 8 ar 15 11 14 1 16 14 15 1 17 14 16 1 18 3 17 1 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 17 ar 25 20 23 1 26 23 24 1 27 23 25 1 28 1 26 1 29 26 27 1 30 27 28 2 31 28 29 1 32 28 30 1 33 9 31 1 34 10 32 1 35 12 33 1 36 13 34 1 37 15 35 1 38 15 36 1 39 15 37 1 40 16 38 1 41 16 39 1 42 16 40 1 43 18 41 1 44 19 42 1 45 21 43 1 46 22 44 1 47 24 45 1 48 24 46 1 49 24 47 1 50 25 48 1 51 25 49 1 52 25 50 1 53 26 51 1 54 26 52 1 55 27 53 1 56 29 54 1 57 29 55 1 58 29 56 1 59 30 57 1 60 30 58 1 61 30 59 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 29 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:28 2004 @MOLECULE 26 29 1 46 49 1 0 0 SMALL GASTEIGER @ATOM 1 N1 4.8283 -2.9493 3.3466 N.pl3 1 <1> 0.1069 2 O2 5.5605 -3.0370 4.3148 O.2 1 <1> -0.1698 3 O3 4.9636 -3.7147 2.4101 O.2 1 <1> -0.1698 4 C4 3.7806 -1.9190 3.3084 C.2 1 <1> 0.2569 5 N5 2.8600 -1.7525 2.3212 N.pl3 1 <1> -0.2344 6 C6 2.0701 -0.6963 2.6531 C.2 1 <1> 0.1747 7 N7 2.4775 -0.2112 3.8112 N.2 1 <1> -0.2654 8 C8 3.5661 -0.9801 4.2401 C.2 1 <1> 0.0671 9 C9 0.9412 -0.1769 1.8492 C.ar 1 <1> 0.1663 10 N10 1.1762 0.7389 0.8997 N.ar 1 <1> -0.2545 11 C11 0.1767 1.2297 0.1542 C.ar 1 <1> 0.0603 12 C12 -1.1295 0.7764 0.3739 C.ar 1 <1> 0.0458 13 C13 -1.3404 -0.1807 1.3736 C.ar 1 <1> 0.1367 14 N14 -0.2974 -0.6311 2.0841 N.ar 1 <1> -0.2323 15 N15 -2.6435 -0.6683 1.6313 N.pl3 1 <1> -0.2847 16 C16 -3.5384 -0.0214 2.6017 C.3 1 <1> 0.0688 17 C17 -4.9501 0.1885 2.0233 C.3 1 <1> -0.0117 18 N18 -5.4874 -1.0584 1.4597 N.4 1 <1> 0.2359 19 C19 -4.6038 -1.5929 0.4135 C.3 1 <1> -0.0117 20 C20 -3.1815 -1.8514 0.9444 C.3 1 <1> 0.0688 21 C21 -6.8198 -0.8043 0.8931 C.3 1 <1> -0.0430 22 C22 -2.1841 1.2799 -0.3970 C.ar 1 <1> -0.0499 23 C23 -1.9325 2.2366 -1.3877 C.ar 1 <1> -0.0666 24 C24 -0.6263 2.6899 -1.6074 C.ar 1 <1> -0.0639 25 C25 0.4284 2.1865 -0.8364 C.ar 1 <1> -0.0381 26 C26 2.7397 -2.5717 1.1066 C.3 1 <1> 0.0281 27 H27 4.1329 -0.8410 5.1595 H 1 <1> 0.0895 28 H28 -3.6223 -0.6553 3.4967 H 1 <1> 0.0571 29 H29 -3.1273 0.9615 2.8754 H 1 <1> 0.0571 30 H30 -5.6251 0.5278 2.8228 H 1 <1> 0.0834 31 H31 -4.9081 0.9419 1.2230 H 1 <1> 0.0834 32 H32 -5.5796 -1.7412 2.1954 H 1 <1> 0.2032 33 H33 -5.0131 -2.5448 0.0445 H 1 <1> 0.0834 34 H34 -4.5383 -0.8680 -0.4112 H 1 <1> 0.0834 35 H35 -3.2054 -2.6872 1.6591 H 1 <1> 0.0571 36 H36 -2.5171 -2.0965 0.1027 H 1 <1> 0.0571 37 H37 -7.4742 -0.4049 1.6819 H 1 <1> 0.0778 38 H38 -6.7473 -0.0667 0.0803 H 1 <1> 0.0778 39 H39 -7.2502 -1.7419 0.5115 H 1 <1> 0.0778 40 H40 -3.1955 0.9290 -0.2268 H 1 <1> 0.0601 41 H41 -2.7491 2.6264 -1.9847 H 1 <1> 0.0578 42 H42 -0.4315 3.4307 -2.3745 H 1 <1> 0.0585 43 H43 1.4398 2.5375 -1.0064 H 1 <1> 0.0643 44 H44 3.5182 -3.3487 1.1202 H 1 <1> 0.0502 45 H45 1.7520 -3.0548 1.0763 H 1 <1> 0.0502 46 H46 2.8771 -1.9427 0.2148 H 1 <1> 0.0502 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 7 8 1 8 8 4 2 9 6 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 9 ar 16 13 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 15 1 23 18 21 1 24 12 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 11 ar 29 5 26 1 30 8 27 1 31 16 28 1 32 16 29 1 33 17 30 1 34 17 31 1 35 18 32 1 36 19 33 1 37 19 34 1 38 20 35 1 39 20 36 1 40 21 37 1 41 21 38 1 42 21 39 1 43 22 40 1 44 23 41 1 45 24 42 1 46 25 43 1 47 26 44 1 48 26 45 1 49 26 46 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 16 17 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:28 2004 @MOLECULE 16 17 1 30 31 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -0.7468 1.7029 -0.3273 S.o2 1 <1> 0.0369 2 O2 -1.2193 2.0555 0.9755 O.2 1 <1> -0.2108 3 O3 -0.7625 2.8588 -1.1690 O.2 1 <1> -0.2108 4 N4 -1.7841 0.4700 -1.0102 N.am 1 <1> -0.2119 5 C5 -3.1154 1.0374 -1.2680 C.3 1 <1> 0.0714 6 C6 -4.1094 -0.0447 -1.7267 C.3 1 <1> 0.0700 7 O7 -4.1661 -1.1195 -0.7851 O.3 1 <1> -0.3755 8 C8 -2.8822 -1.7140 -0.5777 C.3 1 <1> 0.0700 9 C9 -1.8552 -0.6748 -0.0908 C.3 1 <1> 0.0714 10 C10 0.9721 1.0583 -0.2026 C.ar 1 <1> 0.1024 11 C11 1.5262 0.7805 1.0527 C.ar 1 <1> -0.0358 12 C12 2.8340 0.2900 1.1476 C.ar 1 <1> -0.0386 13 C13 3.5877 0.0773 -0.0128 C.ar 1 <1> 0.0365 14 C14 3.0337 0.3551 -1.2682 C.ar 1 <1> -0.0386 15 C15 1.7258 0.8456 -1.3630 C.ar 1 <1> -0.0358 16 N16 4.8974 -0.4139 0.0822 N.pl3 1 <1> -0.3439 17 H17 -3.5015 1.4943 -0.3449 H 1 <1> 0.0568 18 H18 -3.0403 1.7974 -2.0596 H 1 <1> 0.0568 19 H19 -5.1138 0.3947 -1.8160 H 1 <1> 0.0581 20 H20 -3.7889 -0.4483 -2.6984 H 1 <1> 0.0581 21 H21 -2.9648 -2.5038 0.1834 H 1 <1> 0.0581 22 H22 -2.5213 -2.1419 -1.5246 H 1 <1> 0.0581 23 H23 -2.1507 -0.3062 0.9026 H 1 <1> 0.0568 24 H24 -0.8604 -1.1411 -0.0372 H 1 <1> 0.0568 25 H25 0.9426 0.9452 1.9512 H 1 <1> 0.0619 26 H26 3.2630 0.0749 2.1196 H 1 <1> 0.0620 27 H27 3.6173 0.1904 -2.1667 H 1 <1> 0.0620 28 H28 1.2967 1.0607 -2.3350 H 1 <1> 0.0619 29 H29 5.3050 -0.6183 1.0058 H 1 <1> 0.1679 30 H30 5.4519 -0.5704 -0.7716 H 1 <1> 0.1679 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 4 1 10 1 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 10 ar 17 13 16 1 18 5 17 1 19 5 18 1 20 6 19 1 21 6 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 11 25 1 27 12 26 1 28 14 27 1 29 15 28 1 30 16 29 1 31 16 30 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 31 34 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:28 2004 @MOLECULE 31 34 1 58 61 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.3529 3.4339 -3.5631 N.pl3 1 <1> 0.1069 2 O2 -0.3673 4.3957 -3.7566 O.2 1 <1> -0.1698 3 O3 0.3975 2.5331 -4.3801 O.2 1 <1> -0.1698 4 C4 1.1688 3.3604 -2.3426 C.2 1 <1> 0.2570 5 N5 1.9637 2.3198 -1.9750 N.pl3 1 <1> -0.2334 6 C6 2.5494 2.6335 -0.7883 C.2 1 <1> 0.1792 7 N7 2.1386 3.8320 -0.4180 N.2 1 <1> -0.2644 8 C8 1.2591 4.3068 -1.3983 C.2 1 <1> 0.0673 9 C9 3.4909 1.7737 -0.0369 C.ar 1 <1> 0.1763 10 N10 4.8088 1.9081 -0.2387 N.ar 1 <1> -0.2423 11 C11 5.6883 1.1456 0.4251 C.ar 1 <1> 0.0717 12 C12 5.2192 0.1966 1.3413 C.ar 1 <1> 0.0437 13 C13 3.8365 0.0819 1.5284 C.ar 1 <1> 0.0995 14 N14 3.0101 0.8749 0.8329 N.ar 1 <1> -0.2349 15 S15 3.1857 -1.1004 2.6737 S.3 1 <1> -0.1045 16 C16 1.3670 -1.0404 2.6397 C.3 1 <1> 0.0371 17 C17 0.8056 -2.0283 3.6613 C.3 1 <1> -0.0228 18 N18 -0.4881 -2.5409 3.1876 N.4 1 <1> 0.2432 19 C19 -1.4952 -1.4727 3.2614 C.3 1 <1> 0.0095 20 C20 -2.8838 -1.9989 2.8568 C.3 1 <1> 0.0095 21 N21 -3.2766 -3.1659 3.6597 N.4 1 <1> 0.2443 22 C22 -2.2668 -4.2316 3.5856 C.3 1 <1> 0.0095 23 C23 -0.8754 -3.7101 3.9901 C.3 1 <1> 0.0095 24 C24 -4.5668 -3.6790 3.1770 C.3 1 <1> -0.0078 25 C25 -5.6811 -2.7134 3.5779 C.3 1 <1> 0.0841 26 O26 -6.8862 -3.4469 3.8120 O.3 1 <1> -0.3898 27 C27 6.1259 -0.6073 2.0424 C.ar 1 <1> -0.0423 28 C28 7.5016 -0.4623 1.8274 C.ar 1 <1> -0.0584 29 C29 7.9707 0.4867 0.9112 C.ar 1 <1> -0.0556 30 C30 7.0640 1.2906 0.2101 C.ar 1 <1> -0.0291 31 C31 2.1564 1.0729 -2.7293 C.3 1 <1> 0.0283 32 H32 0.7443 5.2664 -1.3942 H 1 <1> 0.0895 33 H33 1.0223 -0.0280 2.8969 H 1 <1> 0.0422 34 H34 1.0033 -1.3176 1.6393 H 1 <1> 0.0422 35 H35 1.4997 -2.8727 3.7841 H 1 <1> 0.0822 36 H36 0.6562 -1.5223 4.6264 H 1 <1> 0.0822 37 H37 -0.3986 -2.8406 2.2294 H 1 <1> 0.2038 38 H38 -1.5520 -1.0929 4.2921 H 1 <1> 0.0868 39 H39 -1.2168 -0.6583 2.5764 H 1 <1> 0.0868 40 H40 -3.6312 -1.2064 3.0095 H 1 <1> 0.0868 41 H41 -2.8648 -2.2977 1.7984 H 1 <1> 0.0868 42 H42 -3.3870 -2.8828 4.6208 H 1 <1> 0.2038 43 H43 -2.5453 -5.0468 4.2696 H 1 <1> 0.0868 44 H44 -2.2103 -4.6101 2.5544 H 1 <1> 0.0868 45 H45 -0.8905 -3.4147 5.0496 H 1 <1> 0.0868 46 H46 -0.1290 -4.5025 3.8323 H 1 <1> 0.0868 47 H47 -4.5475 -3.7648 2.0806 H 1 <1> 0.0837 48 H48 -4.7690 -4.6623 3.6266 H 1 <1> 0.0837 49 H49 -5.4017 -2.1839 4.5006 H 1 <1> 0.0610 50 H50 -5.8565 -1.9895 2.7685 H 1 <1> 0.0610 51 H51 -7.5740 -2.8406 4.0606 H 1 <1> 0.2096 52 H52 5.7627 -1.3421 2.7518 H 1 <1> 0.0645 53 H53 8.2036 -1.0848 2.3703 H 1 <1> 0.0622 54 H54 9.0359 0.5990 0.7447 H 1 <1> 0.0629 55 H55 7.4272 2.0254 -0.4993 H 1 <1> 0.0689 56 H56 1.5513 1.1124 -3.6471 H 1 <1> 0.0502 57 H57 3.2157 0.9602 -3.0033 H 1 <1> 0.0502 58 H58 1.8323 0.2140 -2.1233 H 1 <1> 0.0502 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 7 8 1 8 8 4 2 9 6 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 9 ar 16 13 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 18 1 26 21 24 1 27 24 25 1 28 25 26 1 29 12 27 ar 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 11 ar 34 5 31 1 35 8 32 1 36 16 33 1 37 16 34 1 38 17 35 1 39 17 36 1 40 18 37 1 41 19 38 1 42 19 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 23 45 1 49 23 46 1 50 24 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 27 52 1 56 28 53 1 57 29 54 1 58 30 55 1 59 31 56 1 60 31 57 1 61 31 58 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 27 29 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:28 2004 @MOLECULE 27 29 1 50 52 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.7249 2.8781 -2.9152 N.pl3 1 <1> 0.1069 2 O2 1.7103 4.0223 -3.3296 O.2 1 <1> -0.1698 3 O3 1.6553 1.9472 -3.6960 O.2 1 <1> -0.1698 4 C4 1.8266 2.6206 -1.4715 C.2 1 <1> 0.2570 5 N5 1.8502 1.3969 -0.8784 N.pl3 1 <1> -0.2334 6 C6 1.9517 1.5800 0.4654 C.2 1 <1> 0.1792 7 N7 1.9909 2.8759 0.7136 N.2 1 <1> -0.2644 8 C8 1.9121 3.5505 -0.5105 C.2 1 <1> 0.0673 9 C9 2.0088 0.5048 1.4808 C.ar 1 <1> 0.1763 10 N10 3.2004 0.0415 1.8821 N.ar 1 <1> -0.2423 11 C11 3.2873 -0.9312 2.7997 C.ar 1 <1> 0.0717 12 C12 2.1143 -1.4679 3.3438 C.ar 1 <1> 0.0437 13 C13 0.8860 -0.9614 2.9027 C.ar 1 <1> 0.0995 14 N14 0.8679 0.0122 1.9822 N.ar 1 <1> -0.2349 15 S15 -0.6298 -1.6014 3.5552 S.3 1 <1> -0.1045 16 C16 -2.0353 -0.7812 2.7402 C.3 1 <1> 0.0371 17 C17 -3.3432 -1.3006 3.3357 C.3 1 <1> -0.0232 18 N18 -4.3599 -1.3944 2.2781 N.4 1 <1> 0.2354 19 C19 -4.5167 -2.7986 1.8723 C.3 1 <1> -0.0348 20 C20 -3.3078 -3.2271 1.0455 C.3 1 <1> -0.0245 21 C21 -5.6423 -0.8847 2.7847 C.3 1 <1> -0.0348 22 C22 -6.6378 -0.7778 1.6331 C.3 1 <1> -0.0245 23 C23 2.1892 -2.4846 4.3033 C.ar 1 <1> -0.0423 24 C24 3.4370 -2.9646 4.7188 C.ar 1 <1> -0.0584 25 C25 4.6100 -2.4279 4.1746 C.ar 1 <1> -0.0556 26 C26 4.5351 -1.4112 3.2151 C.ar 1 <1> -0.0291 27 C27 1.7786 0.1016 -1.5697 C.3 1 <1> 0.0283 28 H28 1.9190 4.6299 -0.6548 H 1 <1> 0.0895 29 H29 -1.9776 0.3054 2.9012 H 1 <1> 0.0422 30 H30 -2.0223 -1.0019 1.6627 H 1 <1> 0.0422 31 H31 -3.1855 -2.2999 3.7676 H 1 <1> 0.0822 32 H32 -3.7003 -0.6084 4.1124 H 1 <1> 0.0822 33 H33 -4.0812 -0.8380 1.4851 H 1 <1> 0.2033 34 H34 -4.5834 -3.4393 2.7639 H 1 <1> 0.0812 35 H35 -5.4241 -2.9111 1.2609 H 1 <1> 0.0812 36 H36 -3.4330 -4.2782 0.7462 H 1 <1> 0.0281 37 H37 -3.2313 -2.6041 0.1422 H 1 <1> 0.0281 38 H38 -2.3906 -3.1324 1.6452 H 1 <1> 0.0281 39 H39 -6.0454 -1.5745 3.5408 H 1 <1> 0.0812 40 H40 -5.4993 0.1129 3.2254 H 1 <1> 0.0812 41 H41 -7.5939 -0.3960 2.0205 H 1 <1> 0.0281 42 H42 -6.2567 -0.0820 0.8711 H 1 <1> 0.0281 43 H43 -6.8027 -1.7694 1.1866 H 1 <1> 0.0281 44 H44 1.2810 -2.9002 4.7246 H 1 <1> 0.0645 45 H45 3.4949 -3.7518 5.4618 H 1 <1> 0.0622 46 H46 5.5762 -2.7996 4.4962 H 1 <1> 0.0629 47 H47 5.4433 -0.9956 2.7938 H 1 <1> 0.0689 48 H48 1.7020 0.2775 -2.6528 H 1 <1> 0.0502 49 H49 2.6874 -0.4834 -1.3653 H 1 <1> 0.0502 50 H50 0.8911 -0.4544 -1.2335 H 1 <1> 0.0502 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 7 8 1 8 8 4 2 9 6 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 9 ar 16 13 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 18 21 1 23 21 22 1 24 12 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 26 11 ar 29 5 27 1 30 8 28 1 31 16 29 1 32 16 30 1 33 17 31 1 34 17 32 1 35 18 33 1 36 19 34 1 37 19 35 1 38 20 36 1 39 20 37 1 40 20 38 1 41 21 39 1 42 21 40 1 43 22 41 1 44 22 42 1 45 22 43 1 46 23 44 1 47 24 45 1 48 25 46 1 49 26 47 1 50 27 48 1 51 27 49 1 52 27 50 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 29 32 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:28 2004 @MOLECULE 29 32 1 54 57 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.1746 3.7162 2.7800 N.pl3 1 <1> 0.1069 2 O2 -0.3532 4.0529 3.8236 O.2 1 <1> -0.1698 3 O3 0.0601 4.4120 1.7881 O.2 1 <1> -0.1698 4 C4 0.9504 2.4692 2.7175 C.2 1 <1> 0.2570 5 N5 1.5721 1.9699 1.6158 N.pl3 1 <1> -0.2334 6 C6 2.1797 0.8042 1.9646 C.2 1 <1> 0.1792 7 N7 1.9498 0.5742 3.2439 N.2 1 <1> -0.2644 8 C8 1.1683 1.6263 3.7362 C.2 1 <1> 0.0673 9 C9 2.9677 -0.0625 1.0601 C.ar 1 <1> 0.1763 10 N10 4.2938 0.1095 0.9742 N.ar 1 <1> -0.2423 11 C11 5.0366 -0.6581 0.1650 C.ar 1 <1> 0.0717 12 C12 4.4142 -1.6522 -0.5994 C.ar 1 <1> 0.0437 13 C13 3.0272 -1.8055 -0.4861 C.ar 1 <1> 0.0995 14 N14 2.3421 -1.0050 0.3418 N.ar 1 <1> -0.2349 15 S15 2.1862 -3.0457 -1.4280 S.3 1 <1> -0.1045 16 C16 0.3984 -2.9470 -1.1017 C.3 1 <1> 0.0371 17 C17 -0.3229 -4.0468 -1.8795 C.3 1 <1> -0.0228 18 N18 -1.6470 -3.5639 -2.2971 N.4 1 <1> 0.2432 19 C19 -2.5290 -3.4769 -1.1244 C.3 1 <1> 0.0095 20 C20 -3.9516 -3.0593 -1.5376 C.3 1 <1> 0.0092 21 N21 -4.5044 -3.9572 -2.5619 N.4 1 <1> 0.2405 22 C22 -3.6194 -4.0438 -3.7324 C.3 1 <1> 0.0092 23 C23 -2.1946 -4.4618 -3.3241 C.3 1 <1> 0.0095 24 C24 -5.8248 -3.4656 -2.9812 C.3 1 <1> -0.0427 25 C25 5.1770 -2.4620 -1.4493 C.ar 1 <1> -0.0423 26 C26 6.5622 -2.2777 -1.5348 C.ar 1 <1> -0.0584 27 C27 7.1845 -1.2835 -0.7705 C.ar 1 <1> -0.0556 28 C28 6.4217 -0.4737 0.0795 C.ar 1 <1> -0.0291 29 C29 1.5852 2.5836 0.2801 C.3 1 <1> 0.0283 30 H30 0.8052 1.7387 4.7567 H 1 <1> 0.0895 31 H31 0.2070 -3.0866 -0.0275 H 1 <1> 0.0422 32 H32 0.0132 -1.9695 -1.4274 H 1 <1> 0.0422 33 H33 0.2578 -4.3125 -2.7751 H 1 <1> 0.0822 34 H34 -0.4524 -4.9324 -1.2400 H 1 <1> 0.0822 35 H35 -1.5551 -2.6473 -2.7062 H 1 <1> 0.2038 36 H36 -2.5822 -4.4590 -0.6319 H 1 <1> 0.0868 37 H37 -2.1342 -2.7267 -0.4235 H 1 <1> 0.0868 38 H38 -4.6100 -3.0920 -0.6570 H 1 <1> 0.0868 39 H39 -3.9258 -2.0395 -1.9489 H 1 <1> 0.0868 40 H40 -4.6190 -4.8773 -2.1666 H 1 <1> 0.2035 41 H41 -4.0143 -4.7932 -4.4342 H 1 <1> 0.0868 42 H42 -3.5664 -3.0611 -4.2237 H 1 <1> 0.0868 43 H43 -2.2170 -5.4832 -2.9164 H 1 <1> 0.0868 44 H44 -1.5370 -4.4240 -4.2050 H 1 <1> 0.0868 45 H45 -6.4803 -3.4038 -2.1000 H 1 <1> 0.0778 46 H46 -5.7282 -2.4645 -3.4266 H 1 <1> 0.0778 47 H47 -6.2691 -4.1592 -3.7102 H 1 <1> 0.0778 48 H48 4.6951 -3.2317 -2.0412 H 1 <1> 0.0645 49 H49 7.1528 -2.9048 -2.1928 H 1 <1> 0.0622 50 H50 8.2570 -1.1407 -0.8368 H 1 <1> 0.0629 51 H51 6.9036 0.2960 0.6714 H 1 <1> 0.0689 52 H52 1.0078 3.5194 0.3103 H 1 <1> 0.0502 53 H53 2.6193 2.8103 -0.0184 H 1 <1> 0.0502 54 H54 1.1248 1.9021 -0.4504 H 1 <1> 0.0502 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 7 8 1 8 8 4 2 9 6 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 9 ar 16 13 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 18 1 26 21 24 1 27 12 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 11 ar 32 5 29 1 33 8 30 1 34 16 31 1 35 16 32 1 36 17 33 1 37 17 34 1 38 18 35 1 39 19 36 1 40 19 37 1 41 20 38 1 42 20 39 1 43 21 40 1 44 22 41 1 45 22 42 1 46 23 43 1 47 23 44 1 48 24 45 1 49 24 46 1 50 24 47 1 51 25 48 1 52 26 49 1 53 27 50 1 54 28 51 1 55 29 52 1 56 29 53 1 57 29 54 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 27 29 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:28 2004 @MOLECULE 27 29 1 49 51 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.2429 2.8439 2.6946 N.pl3 1 <1> 0.0896 2 O2 -0.1784 3.9499 2.9779 O.2 1 <1> -0.1678 3 O3 0.9720 2.2535 3.4698 O.2 1 <1> -0.1678 4 C4 -0.1289 2.2210 1.4160 C.ar 1 <1> 0.1587 5 C5 0.3232 0.9324 1.1075 C.ar 1 <1> -0.0171 6 C6 -0.0309 0.3392 -0.1102 C.ar 1 <1> -0.0326 7 C7 -0.8370 1.0347 -1.0194 C.ar 1 <1> -0.0586 8 C8 -1.2890 2.3233 -0.7109 C.ar 1 <1> -0.0595 9 C9 -0.9349 2.9165 0.5068 C.ar 1 <1> -0.0212 10 C10 0.4566 -1.0506 -0.4429 C.3 1 <1> 0.0481 11 C11 1.4572 -0.9907 -1.5722 C.2 1 <1> -0.0035 12 C12 1.5913 -2.1086 -2.2989 C.2 1 <1> 0.0758 13 S13 2.8134 -1.7303 -3.5222 S.3 1 <1> -0.1047 14 C14 3.1179 -0.0601 -3.0216 C.2 1 <1> -0.0271 15 C15 2.3082 0.1512 -1.9750 C.2 1 <1> -0.0335 16 C16 2.2665 1.4751 -1.2500 C.3 1 <1> -0.0235 17 C17 3.1886 1.4185 -0.0329 C.3 1 <1> -0.0425 18 C18 3.1138 2.7416 0.7239 C.3 1 <1> -0.0624 19 C19 4.6234 1.1759 -0.4925 C.3 1 <1> -0.0624 20 N20 0.8632 -3.2242 -2.0252 N.pl3 1 <1> -0.3021 21 C21 -0.4123 -2.9724 -1.6262 C.2 1 <1> 0.0328 22 C22 -0.7074 -1.9240 -0.8456 C.2 1 <1> 0.0671 23 C23 -2.0912 -1.6393 -0.4046 C.2 1 <1> 0.2782 24 O24 -2.3572 -1.6046 0.7855 O.2 1 <1> -0.2982 25 O25 -3.0591 -1.4179 -1.3193 O.3 1 <1> -0.3082 26 C26 -4.3723 -1.1079 -0.8456 C.3 1 <1> 0.0439 27 C27 -1.5210 -3.8952 -2.0729 C.3 1 <1> -0.0260 28 H28 0.9474 0.3940 1.8114 H 1 <1> 0.0648 29 H29 -1.1112 0.5754 -1.9623 H 1 <1> 0.0614 30 H30 -1.9132 2.8618 -1.4149 H 1 <1> 0.0612 31 H31 -1.2848 3.9143 0.7456 H 1 <1> 0.0645 32 H32 0.9313 -1.4935 0.4450 H 1 <1> 0.0456 33 H33 3.8155 0.6462 -3.4693 H 1 <1> 0.0726 34 H34 2.6093 2.2779 -1.9193 H 1 <1> 0.0318 35 H35 1.2410 1.6823 -0.9104 H 1 <1> 0.0318 36 H36 2.8851 0.5928 0.6274 H 1 <1> 0.0299 37 H37 3.7800 2.6924 1.5978 H 1 <1> 0.0232 38 H38 3.4388 3.5656 0.0718 H 1 <1> 0.0232 39 H39 2.0842 2.9193 1.0679 H 1 <1> 0.0232 40 H40 4.6685 0.2210 -1.0367 H 1 <1> 0.0232 41 H41 4.9444 1.9861 -1.1637 H 1 <1> 0.0232 42 H42 5.2926 1.1235 0.3789 H 1 <1> 0.0232 43 H43 1.2446 -4.1770 -2.1125 H 1 <1> 0.1862 44 H44 -5.0379 -0.9570 -1.7083 H 1 <1> 0.0508 45 H45 -4.7576 -1.9393 -0.2372 H 1 <1> 0.0508 46 H46 -4.3471 -0.1854 -0.2470 H 1 <1> 0.0508 47 H47 -2.4743 -3.5373 -1.6568 H 1 <1> 0.0276 48 H48 -1.5878 -3.8973 -3.1708 H 1 <1> 0.0276 49 H49 -1.3307 -4.9149 -1.7068 H 1 <1> 0.0276 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 4 ar 10 6 10 1 11 10 11 1 12 11 12 2 13 12 13 1 14 13 14 1 15 14 15 2 16 15 11 1 17 15 16 1 18 16 17 1 19 17 18 1 20 17 19 1 21 12 20 1 22 20 21 1 23 21 22 2 24 22 10 1 25 22 23 1 26 23 24 2 27 23 25 1 28 25 26 1 29 21 27 1 30 5 28 1 31 7 29 1 32 8 30 1 33 9 31 1 34 10 32 1 35 14 33 1 36 16 34 1 37 16 35 1 38 17 36 1 39 18 37 1 40 18 38 1 41 18 39 1 42 19 40 1 43 19 41 1 44 19 42 1 45 20 43 1 46 26 44 1 47 26 45 1 48 26 46 1 49 27 47 1 50 27 48 1 51 27 49 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 27 29 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:28 2004 @MOLECULE 27 29 1 49 51 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.3725 2.7871 -1.1840 N.pl3 1 <1> 0.0896 2 O2 -2.6012 3.9824 -1.1688 O.2 1 <1> -0.1678 3 O3 -3.1235 2.0314 -1.7722 O.2 1 <1> -0.1678 4 C4 -1.1893 2.2563 -0.4918 C.ar 1 <1> 0.1587 5 C5 -0.9044 0.8865 -0.5427 C.ar 1 <1> -0.0171 6 C6 0.2225 0.3810 0.1164 C.ar 1 <1> -0.0326 7 C7 1.0646 1.2452 0.8265 C.ar 1 <1> -0.0586 8 C8 0.7797 2.6150 0.8774 C.ar 1 <1> -0.0595 9 C9 -0.3472 3.1205 0.2182 C.ar 1 <1> -0.0212 10 C10 0.5298 -1.0964 0.0616 C.3 1 <1> 0.0481 11 C11 0.3191 -1.7197 1.4207 C.2 1 <1> -0.0035 12 C12 1.0013 -2.8456 1.6645 C.2 1 <1> 0.0758 13 S13 0.5497 -3.3222 3.3082 S.3 1 <1> -0.1047 14 C14 -0.5584 -1.9803 3.6312 C.2 1 <1> -0.0271 15 C15 -0.5509 -1.2363 2.5167 C.2 1 <1> -0.0338 16 C16 -1.3799 0.0191 2.3871 C.3 1 <1> -0.0259 17 C17 -2.7264 -0.3231 1.7509 C.3 1 <1> -0.0491 18 C18 -3.5577 0.9503 1.6021 C.3 1 <1> -0.0556 19 C19 -4.9203 0.6019 1.0099 C.3 1 <1> -0.0653 20 N20 1.8338 -3.3855 0.7345 N.pl3 1 <1> -0.3021 21 C21 2.5209 -2.4678 0.0028 C.2 1 <1> 0.0328 22 C22 1.9594 -1.3111 -0.3745 C.2 1 <1> 0.0671 23 C23 2.6963 -0.3044 -1.1707 C.2 1 <1> 0.2782 24 O24 2.2751 0.0360 -2.2639 O.2 1 <1> -0.2982 25 O25 3.8345 0.2371 -0.6874 O.3 1 <1> -0.3082 26 C26 4.4907 1.2343 -1.4747 C.3 1 <1> 0.0439 27 C27 3.9486 -2.7590 -0.3934 C.3 1 <1> -0.0260 28 H28 -1.5564 0.2173 -1.0924 H 1 <1> 0.0648 29 H29 1.9371 0.8537 1.3369 H 1 <1> 0.0614 30 H30 1.4316 3.2842 1.4272 H 1 <1> 0.0612 31 H31 -0.5677 4.1811 0.2575 H 1 <1> 0.0645 32 H32 -0.1328 -1.5803 -0.6710 H 1 <1> 0.0456 33 H33 -1.1260 -1.7980 4.5425 H 1 <1> 0.0726 34 H34 -1.5565 0.4539 3.3819 H 1 <1> 0.0316 35 H35 -0.8584 0.7461 1.7473 H 1 <1> 0.0316 36 H36 -2.5675 -0.7629 0.7553 H 1 <1> 0.0268 37 H37 -3.2721 -1.0317 2.3912 H 1 <1> 0.0268 38 H38 -3.7063 1.4160 2.5875 H 1 <1> 0.0263 39 H39 -3.0459 1.6533 0.9284 H 1 <1> 0.0263 40 H40 -5.5119 1.5234 0.9062 H 1 <1> 0.0230 41 H41 -4.7923 0.1449 0.0176 H 1 <1> 0.0230 42 H42 -5.4527 -0.0923 1.6766 H 1 <1> 0.0230 43 H43 1.9351 -4.4011 0.5963 H 1 <1> 0.1862 44 H44 5.3945 1.5709 -0.9456 H 1 <1> 0.0508 45 H45 4.7817 0.8123 -2.4479 H 1 <1> 0.0508 46 H46 3.8217 2.0946 -1.6239 H 1 <1> 0.0508 47 H47 4.3386 -1.9113 -0.9759 H 1 <1> 0.0276 48 H48 4.5680 -2.8908 0.5060 H 1 <1> 0.0276 49 H49 3.9883 -3.6673 -1.0125 H 1 <1> 0.0276 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 4 ar 10 6 10 1 11 10 11 1 12 11 12 2 13 12 13 1 14 13 14 1 15 14 15 2 16 15 11 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 12 20 1 22 20 21 1 23 21 22 2 24 22 10 1 25 22 23 1 26 23 24 2 27 23 25 1 28 25 26 1 29 21 27 1 30 5 28 1 31 7 29 1 32 8 30 1 33 9 31 1 34 10 32 1 35 14 33 1 36 16 34 1 37 16 35 1 38 17 36 1 39 17 37 1 40 18 38 1 41 18 39 1 42 19 40 1 43 19 41 1 44 19 42 1 45 20 43 1 46 26 44 1 47 26 45 1 48 26 46 1 49 27 47 1 50 27 48 1 51 27 49 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 25 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:28 2004 @MOLECULE 22 25 1 48 51 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -4.7417 -0.4046 2.4989 F 1 <1> -0.2322 2 C2 -4.4841 0.2534 1.3135 C.3 1 <1> 0.1685 3 C3 -3.5637 -0.6206 0.4415 C.3 1 <1> -0.0062 4 C4 -2.1517 -0.0569 0.6869 C.3 1 <1> -0.0181 5 C5 -2.3765 1.4427 0.9557 C.3 1 <1> 0.0420 6 C6 -1.1053 2.1122 1.5099 C.3 1 <1> -0.0363 7 C7 0.1028 1.8811 0.5832 C.3 1 <1> -0.0479 8 C8 0.3276 0.3815 0.3145 C.3 1 <1> -0.0285 9 C9 1.5126 0.1886 -0.6500 C.3 1 <1> -0.0080 10 C10 2.7471 0.6224 0.1621 C.3 1 <1> -0.0436 11 C11 4.0372 0.3819 -0.6438 C.3 1 <1> -0.0520 12 C12 4.1503 -1.0848 -1.0995 C.3 1 <1> -0.0493 13 C13 2.9131 -1.5164 -1.9091 C.3 1 <1> -0.0312 14 C14 1.6203 -1.2187 -1.1865 C.2 1 <1> -0.0673 15 C15 0.6248 -2.1109 -1.0941 C.2 1 <1> -0.0840 16 C16 -0.7011 -1.7951 -0.4442 C.3 1 <1> -0.0311 17 C17 -0.9437 -0.2881 -0.2398 C.3 1 <1> -0.0298 18 C18 1.3411 1.1751 -1.8015 C.3 1 <1> -0.0556 19 C19 -3.7346 1.5304 1.6099 C.2 1 <1> 0.1633 20 O20 -4.1453 2.4571 2.2707 O.2 1 <1> -0.3348 21 C21 -2.5543 2.1889 -0.3635 C.3 1 <1> -0.0485 22 H22 -5.3854 0.4916 0.7525 H 1 <1> 0.0785 23 H23 -3.6096 -1.6747 0.7523 H 1 <1> 0.0305 24 H24 -3.8269 -0.5316 -0.6228 H 1 <1> 0.0305 25 H25 -1.8214 -0.5186 1.6290 H 1 <1> 0.0318 26 H26 -1.2731 3.1958 1.5975 H 1 <1> 0.0279 27 H27 -0.8712 1.6879 2.4974 H 1 <1> 0.0279 28 H28 -0.0751 2.3832 -0.3792 H 1 <1> 0.0269 29 H29 1.0082 2.2882 1.0568 H 1 <1> 0.0269 30 H30 0.5667 -0.1120 1.2680 H 1 <1> 0.0312 31 H31 2.6749 1.6945 0.3971 H 1 <1> 0.0274 32 H32 2.8001 0.0373 1.0921 H 1 <1> 0.0274 33 H33 4.0337 1.0236 -1.5372 H 1 <1> 0.0266 34 H34 4.9086 0.6184 -0.0156 H 1 <1> 0.0266 35 H35 5.0400 -1.2016 -1.7356 H 1 <1> 0.0268 36 H36 4.2324 -1.7358 -0.2167 H 1 <1> 0.0268 37 H37 2.9028 -0.9753 -2.8667 H 1 <1> 0.0310 38 H38 2.9622 -2.6001 -2.0912 H 1 <1> 0.0310 39 H39 0.7787 -3.1073 -1.5057 H 1 <1> 0.0572 40 H40 -1.5095 -2.1833 -1.0812 H 1 <1> 0.0310 41 H41 -0.7362 -2.2791 0.5429 H 1 <1> 0.0310 42 H42 -1.1597 0.1710 -1.2157 H 1 <1> 0.0310 43 H43 0.4627 0.8828 -2.3956 H 1 <1> 0.0238 44 H44 1.1847 2.1896 -1.4062 H 1 <1> 0.0238 45 H45 2.2319 1.1572 -2.4466 H 1 <1> 0.0238 46 H46 -3.4473 1.8021 -0.8762 H 1 <1> 0.0243 47 H47 -2.6890 3.2635 -0.1714 H 1 <1> 0.0243 48 H48 -1.6756 2.0300 -1.0057 H 1 <1> 0.0243 @BOND 1 2 1 1 2 2 22 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 9 1 16 14 15 2 17 15 16 1 18 16 17 1 19 17 4 1 20 17 8 1 21 9 18 1 22 5 19 1 23 19 2 1 24 19 20 2 25 5 21 1 26 3 23 1 27 3 24 1 28 4 25 1 29 6 26 1 30 6 27 1 31 7 28 1 32 7 29 1 33 8 30 1 34 10 31 1 35 10 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 12 36 1 40 13 37 1 41 13 38 1 42 15 39 1 43 16 40 1 44 16 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 18 45 1 49 21 46 1 50 21 47 1 51 21 48 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 23 26 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:28 2004 @MOLECULE 23 26 1 50 53 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -5.1247 -1.6441 -0.5872 F 1 <1> -0.2322 2 C2 -4.5979 -0.9171 0.4608 C.3 1 <1> 0.1685 3 C3 -3.6631 0.1707 -0.0999 C.3 1 <1> -0.0062 4 C4 -2.2513 -0.4303 0.0306 C.3 1 <1> -0.0184 5 C5 -2.3294 -1.3312 1.2771 C.3 1 <1> 0.0420 6 C6 -1.0924 -2.2413 1.3926 C.3 1 <1> -0.0363 7 C7 0.2124 -1.4237 1.3695 C.3 1 <1> -0.0482 8 C8 0.2905 -0.5228 0.1229 C.3 1 <1> -0.0322 9 C9 1.5954 0.2947 0.0998 C.3 1 <1> -0.0261 10 C10 1.6735 1.1957 -1.1467 C.3 1 <1> -0.0354 11 C11 2.9784 2.0132 -1.1698 C.3 1 <1> -0.0497 12 C12 4.2153 1.1031 -1.0543 C.3 1 <1> -0.0528 13 C13 4.1372 0.2022 0.1922 C.3 1 <1> -0.0525 14 C14 2.8323 -0.6153 0.2153 C.3 1 <1> -0.0471 15 C15 0.4366 2.1058 -1.2622 C.3 1 <1> -0.0494 16 C16 -0.8683 1.2882 -1.2391 C.3 1 <1> -0.0494 17 C17 -0.9464 0.3873 0.0075 C.3 1 <1> -0.0335 18 C18 1.5807 1.1508 1.3630 C.3 1 <1> -0.0590 19 C19 -3.7544 -1.8286 1.3198 C.2 1 <1> 0.1633 20 O20 -4.1493 -2.7991 1.9251 O.2 1 <1> -0.3348 21 C21 -2.1960 -0.4868 2.5412 C.3 1 <1> -0.0485 22 H22 -5.3592 -0.4477 1.0804 H 1 <1> 0.0785 23 H23 1.6815 0.5450 -2.0187 H 1 <1> 0.0306 24 H24 -3.8892 0.3797 -1.1559 H 1 <1> 0.0305 25 H25 -3.7362 1.0964 0.4897 H 1 <1> 0.0305 26 H26 -2.1388 -1.0841 -0.8468 H 1 <1> 0.0318 27 H27 -1.1366 -2.7974 2.3406 H 1 <1> 0.0279 28 H28 -1.0767 -2.9437 0.5462 H 1 <1> 0.0279 29 H29 0.2572 -0.7840 2.2632 H 1 <1> 0.0269 30 H30 1.0720 -2.1099 1.3560 H 1 <1> 0.0269 31 H31 0.2866 -1.1744 -0.7633 H 1 <1> 0.0309 32 H32 3.0435 2.5685 -2.1171 H 1 <1> 0.0268 33 H33 2.9836 2.7148 -0.3227 H 1 <1> 0.0268 34 H34 4.2782 0.4595 -1.9441 H 1 <1> 0.0265 35 H35 5.1191 1.7252 -0.9767 H 1 <1> 0.0265 36 H36 4.9854 -0.4982 0.1891 H 1 <1> 0.0265 37 H37 4.1707 0.8278 1.0963 H 1 <1> 0.0265 38 H38 2.8271 -1.3169 -0.6318 H 1 <1> 0.0271 39 H39 2.7672 -1.1706 1.1626 H 1 <1> 0.0271 40 H40 0.4210 2.8082 -0.4158 H 1 <1> 0.0268 41 H41 0.4809 2.6619 -2.2102 H 1 <1> 0.0268 42 H42 -1.7278 1.9744 -1.2256 H 1 <1> 0.0268 43 H43 -0.9131 0.6485 -2.1328 H 1 <1> 0.0268 44 H44 -0.9425 1.0389 0.8937 H 1 <1> 0.0307 45 H45 0.7107 1.8231 1.3299 H 1 <1> 0.0235 46 H46 1.5023 0.5071 2.2515 H 1 <1> 0.0235 47 H47 2.4983 1.7550 1.4174 H 1 <1> 0.0235 48 H48 -3.0344 0.2238 2.5874 H 1 <1> 0.0243 49 H49 -2.2261 -1.1344 3.4298 H 1 <1> 0.0243 50 H50 -1.2509 0.0755 2.5187 H 1 <1> 0.0243 @BOND 1 2 1 1 2 2 22 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 23 1 12 10 11 1 13 11 12 1 14 12 13 1 15 13 14 1 16 14 9 1 17 10 15 1 18 15 16 1 19 16 17 1 20 17 4 1 21 17 8 1 22 9 18 1 23 5 19 1 24 19 2 1 25 19 20 2 26 5 21 1 27 3 24 1 28 3 25 1 29 4 26 1 30 6 27 1 31 6 28 1 32 7 29 1 33 7 30 1 34 8 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 13 37 1 41 14 38 1 42 14 39 1 43 15 40 1 44 15 41 1 45 16 42 1 46 16 43 1 47 17 44 1 48 18 45 1 49 18 46 1 50 18 47 1 51 21 48 1 52 21 49 1 53 21 50 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 29 32 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:28 2004 @MOLECULE 29 32 1 53 56 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.3084 3.6543 -2.2129 N.pl3 1 <1> 0.0896 2 O2 1.7834 3.9685 -3.2884 O.2 1 <1> -0.1678 3 O3 1.3071 4.4504 -1.2923 O.2 1 <1> -0.1678 4 C4 0.7363 2.3132 -2.0257 C.ar 1 <1> 0.1587 5 C5 0.2205 1.9400 -0.7788 C.ar 1 <1> -0.0171 6 C6 -0.3244 0.6628 -0.6006 C.ar 1 <1> -0.0326 7 C7 -0.3534 -0.2413 -1.6691 C.ar 1 <1> -0.0586 8 C8 0.1625 0.1319 -2.9160 C.ar 1 <1> -0.0595 9 C9 0.7073 1.4091 -3.0943 C.ar 1 <1> -0.0212 10 C10 -0.8808 0.2603 0.7443 C.3 1 <1> 0.0497 11 C11 -0.0901 -0.8974 1.3052 C.2 1 <1> 0.0239 12 C12 -0.7299 -1.6714 2.1925 C.2 1 <1> 0.1408 13 N13 0.0949 -2.6680 2.6122 N.pl3 1 <1> -0.2201 14 N14 1.3644 -2.5081 1.9301 N.2 1 <1> -0.2201 15 C15 1.2722 -1.4525 1.1429 C.2 1 <1> 0.0422 16 C16 2.3569 -0.9111 0.2427 C.3 1 <1> 0.0011 17 C17 3.6873 -0.7204 0.9946 C.3 1 <1> -0.0438 18 C18 4.8310 -0.8957 -0.0216 C.3 1 <1> -0.0523 19 C19 4.1486 -1.4774 -1.2737 C.3 1 <1> -0.0523 20 C20 2.7216 -1.9011 -0.8791 C.3 1 <1> -0.0438 21 C21 -0.2406 -3.7191 3.5835 C.3 1 <1> 0.0389 22 N22 -2.0152 -1.4183 2.5578 N.pl3 1 <1> -0.2966 23 C23 -2.8036 -0.9688 1.5448 C.2 1 <1> 0.0297 24 C24 -2.3305 -0.1386 0.6054 C.2 1 <1> 0.0661 25 C25 -3.1780 0.3575 -0.5019 C.2 1 <1> 0.2780 26 O26 -3.1897 1.5464 -0.7756 O.2 1 <1> -0.2982 27 O27 -3.9383 -0.5054 -1.2089 O.3 1 <1> -0.3082 28 C28 -4.7555 0.0228 -2.2568 C.3 1 <1> 0.0439 29 C29 -4.2445 -1.4154 1.4773 C.3 1 <1> -0.0269 30 H30 0.2430 2.6400 0.0486 H 1 <1> 0.0648 31 H31 -0.7753 -1.2303 -1.5310 H 1 <1> 0.0614 32 H32 0.1401 -0.5681 -3.7434 H 1 <1> 0.0612 33 H33 1.1067 1.6981 -4.0597 H 1 <1> 0.0645 34 H34 -0.8210 1.1144 1.4348 H 1 <1> 0.0456 35 H35 2.0183 0.0384 -0.1974 H 1 <1> 0.0377 36 H36 3.7379 0.2891 1.4284 H 1 <1> 0.0273 37 H37 3.7873 -1.4752 1.7884 H 1 <1> 0.0273 38 H38 5.2986 0.0709 -0.2603 H 1 <1> 0.0266 39 H39 5.5902 -1.5966 0.3555 H 1 <1> 0.0266 40 H40 4.0957 -0.7164 -2.0662 H 1 <1> 0.0266 41 H41 4.7021 -2.3568 -1.6346 H 1 <1> 0.0266 42 H42 2.0252 -1.7970 -1.7242 H 1 <1> 0.0273 43 H43 2.7010 -2.9339 -0.5012 H 1 <1> 0.0273 44 H44 0.6317 -4.3760 3.7160 H 1 <1> 0.0525 45 H45 -0.4983 -3.2663 4.5522 H 1 <1> 0.0525 46 H46 -1.0860 -4.3169 3.2122 H 1 <1> 0.0525 47 H47 -2.3615 -1.5551 3.5182 H 1 <1> 0.1816 48 H48 -5.3075 -0.8022 -2.7309 H 1 <1> 0.0508 49 H49 -5.4754 0.7445 -1.8435 H 1 <1> 0.0508 50 H50 -4.1251 0.5131 -3.0132 H 1 <1> 0.0508 51 H51 -4.7214 -0.9550 0.5994 H 1 <1> 0.0275 52 H52 -4.2938 -2.5098 1.3789 H 1 <1> 0.0275 53 H53 -4.7791 -1.0959 2.3840 H 1 <1> 0.0275 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 4 ar 10 6 10 1 11 10 11 1 12 11 12 2 13 12 13 1 14 13 14 1 15 14 15 2 16 15 11 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 16 1 23 13 21 1 24 12 22 1 25 22 23 1 26 23 24 2 27 24 10 1 28 24 25 1 29 25 26 2 30 25 27 1 31 27 28 1 32 23 29 1 33 5 30 1 34 7 31 1 35 8 32 1 36 9 33 1 37 10 34 1 38 16 35 1 39 17 36 1 40 17 37 1 41 18 38 1 42 18 39 1 43 19 40 1 44 19 41 1 45 20 42 1 46 20 43 1 47 21 44 1 48 21 45 1 49 21 46 1 50 22 47 1 51 28 48 1 52 28 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 29 53 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 40 40 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:28 2004 @MOLECULE 40 40 1 65 65 1 0 0 SMALL GASTEIGER @ATOM 1 N1 3.7698 2.3561 -1.2001 N.am 1 <1> -0.2891 2 C2 4.0762 2.3026 -2.6369 C.3 1 <1> 0.1166 3 C3 5.4428 1.6282 -2.8586 C.3 1 <1> 0.1818 4 O4 5.7389 1.4764 -4.2494 O.3 1 <1> -0.3410 5 C5 4.7836 0.6312 -4.8958 C.3 1 <1> 0.1130 6 C6 3.3642 1.2257 -4.8370 C.3 1 <1> 0.1119 7 C7 2.9645 1.5426 -3.3839 C.3 1 <1> 0.1148 8 O8 1.7746 2.3356 -3.3870 O.3 1 <1> -0.3609 9 C9 0.7065 1.7016 -2.6783 C.3 1 <1> 0.1255 10 C10 -0.5281 2.5681 -2.7482 C.2 1 <1> 0.2221 11 O11 -0.4859 3.6534 -3.3256 O.2 1 <1> -0.3358 12 N12 -1.6613 2.1579 -2.1856 N.am 1 <1> -0.2741 13 C13 -2.8325 3.0458 -2.1594 C.3 1 <1> 0.1145 14 C14 -2.5349 4.2543 -1.2763 C.3 1 <1> -0.0324 15 C15 -4.0199 2.2966 -1.6037 C.2 1 <1> 0.2188 16 O16 -4.0144 1.9159 -0.4340 O.2 1 <1> -0.3360 17 N17 -5.0716 2.0482 -2.3789 N.am 1 <1> -0.2849 18 C18 -6.2085 1.2800 -1.8514 C.3 1 <1> 0.1149 19 C19 -5.7658 -0.1546 -1.5673 C.3 1 <1> -0.0167 20 C20 -6.9682 -0.9766 -1.1053 C.3 1 <1> -0.0141 21 C21 -6.5211 -2.3805 -0.7749 C.2 1 <1> 0.0435 22 O22 -5.3424 -2.6824 -0.8646 O.co2 1 <1> -0.5464 23 O23 -7.4055 -3.2813 -0.3890 O.co2 1 <1> -0.5464 24 C24 -7.3247 1.2704 -2.8683 C.2 1 <1> 0.2157 25 O25 -7.1459 0.7596 -3.9729 O.2 1 <1> -0.3362 26 N26 -8.5011 1.8141 -2.5696 N.am 1 <1> -0.3113 27 C27 -1.7425 0.8164 -1.5899 C.3 1 <1> 0.0188 28 O28 2.4374 0.2846 -5.3848 O.3 1 <1> -0.3865 29 C29 5.1919 0.4011 -6.3502 C.3 1 <1> 0.0730 30 O30 6.4773 -0.2241 -6.3911 O.3 1 <1> -0.3924 31 O31 6.4625 2.4215 -2.2457 O.3 1 <1> -0.3651 32 C32 3.5579 3.5283 -0.6086 C.2 1 <1> 0.1906 33 O33 3.5894 4.5653 -1.2693 O.2 1 <1> -0.3388 34 C34 3.2786 3.5861 0.8742 C.3 1 <1> 0.0135 35 H35 4.1123 3.3359 -2.9756 H 1 <1> 0.0628 36 H36 5.4384 0.6484 -2.3856 H 1 <1> 0.0932 37 H37 4.7915 -0.3555 -4.4375 H 1 <1> 0.0647 38 H38 3.3356 2.1417 -5.4235 H 1 <1> 0.0647 39 H39 2.7545 0.6121 -2.8606 H 1 <1> 0.0647 40 H40 -6.5609 1.7399 -0.9304 H 1 <1> 0.0664 41 H41 3.7207 1.5112 -0.6675 H 1 <1> 0.1793 42 H42 0.4831 0.7261 -3.1349 H 1 <1> 0.0673 43 H43 0.9873 1.5664 -1.6234 H 1 <1> 0.0673 44 H44 -3.0715 3.3789 -3.1801 H 1 <1> 0.0663 45 H45 -3.4157 4.9131 -1.2621 H 1 <1> 0.0258 46 H46 -2.3179 3.9243 -0.2497 H 1 <1> 0.0258 47 H47 -1.6771 4.8119 -1.6802 H 1 <1> 0.0258 48 H48 -5.0890 2.3840 -3.3207 H 1 <1> 0.1797 49 H49 -5.3560 -0.6067 -2.4825 H 1 <1> 0.0296 50 H50 -5.0047 -0.1598 -0.7732 H 1 <1> 0.0296 51 H51 -7.4074 -0.5217 -0.2052 H 1 <1> 0.0309 52 H52 -7.7196 -1.0218 -1.9074 H 1 <1> 0.0309 53 H53 -9.2403 1.8077 -3.2431 H 1 <1> 0.1751 54 H54 -8.6465 2.2293 -1.6715 H 1 <1> 0.1751 55 H55 -0.7722 0.3121 -1.7095 H 1 <1> 0.0481 56 H56 -1.9752 0.8955 -0.5178 H 1 <1> 0.0481 57 H57 -2.5182 0.2260 -2.0995 H 1 <1> 0.0481 58 H58 2.6864 0.0911 -6.2809 H 1 <1> 0.2100 59 H59 4.4606 -0.2560 -6.8435 H 1 <1> 0.0584 60 H60 5.2474 1.3641 -6.8789 H 1 <1> 0.0584 61 H61 6.7245 -0.3640 -7.2976 H 1 <1> 0.2095 62 H62 7.3044 2.0035 -2.3838 H 1 <1> 0.2126 63 H63 3.1321 4.6353 1.1704 H 1 <1> 0.0338 64 H64 2.3660 3.0176 1.1065 H 1 <1> 0.0338 65 H65 4.1308 3.1719 1.4329 H 1 <1> 0.0338 @BOND 1 2 1 1 2 2 35 1 3 2 3 1 4 3 36 1 5 3 4 1 6 4 5 1 7 5 37 1 8 5 6 1 9 6 38 1 10 6 7 1 11 7 39 1 12 7 2 1 13 7 8 1 14 8 9 1 15 9 10 1 16 10 11 2 17 10 12 1 18 12 13 1 19 13 14 1 20 13 15 1 21 15 16 2 22 15 17 1 23 17 18 1 24 18 40 1 25 18 19 1 26 19 20 1 27 20 21 1 28 21 22 1 29 21 23 1 30 18 24 1 31 24 25 2 32 24 26 1 33 12 27 1 34 6 28 1 35 5 29 1 36 29 30 1 37 3 31 1 38 1 32 1 39 32 33 2 40 32 34 1 41 1 41 1 42 9 42 1 43 9 43 1 44 13 44 1 45 14 45 1 46 14 46 1 47 14 47 1 48 17 48 1 49 19 49 1 50 19 50 1 51 20 51 1 52 20 52 1 53 26 53 1 54 26 54 1 55 27 55 1 56 27 56 1 57 27 57 1 58 28 58 1 59 29 59 1 60 29 60 1 61 30 61 1 62 31 62 1 63 34 63 1 64 34 64 1 65 34 65 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 48 48 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:29 2004 @MOLECULE 48 48 1 91 91 1 0 0 SMALL GASTEIGER @ATOM 1 N1 9.5011 -2.2773 2.9933 N.am 1 <1> -0.2891 2 C2 9.9808 -1.9704 1.6381 C.3 1 <1> 0.1166 3 C3 10.7251 -3.1862 1.0556 C.3 1 <1> 0.1818 4 O4 11.1318 -2.9601 -0.2966 O.3 1 <1> -0.3410 5 C5 10.0043 -2.7536 -1.1517 C.3 1 <1> 0.1130 6 C6 9.2023 -1.5032 -0.7458 C.3 1 <1> 0.1119 7 C7 8.7962 -1.5727 0.7380 C.3 1 <1> 0.1148 8 O8 8.3025 -0.2953 1.1496 O.3 1 <1> -0.3609 9 C9 6.9554 -0.3690 1.6238 C.3 1 <1> 0.1255 10 C10 6.4806 1.0120 2.0077 C.2 1 <1> 0.2221 11 O11 7.2440 1.9722 1.9167 O.2 1 <1> -0.3358 12 N12 5.2370 1.1903 2.4441 N.am 1 <1> -0.2741 13 C13 4.8074 2.5133 2.9195 C.3 1 <1> 0.1145 14 C14 5.5744 2.8713 4.1893 C.3 1 <1> -0.0324 15 C15 3.3272 2.4852 3.2167 C.2 1 <1> 0.2188 16 O16 2.8962 1.7807 4.1282 O.2 1 <1> -0.3360 17 N17 2.4895 3.2222 2.4928 N.am 1 <1> -0.2849 18 C18 1.0440 3.1606 2.7526 C.3 1 <1> 0.1152 19 C19 0.5212 1.7697 2.3961 C.3 1 <1> -0.0111 20 C20 -0.9953 1.7332 2.5795 C.3 1 <1> 0.0279 21 C21 -1.5055 0.3444 2.2773 C.2 1 <1> 0.1933 22 O22 -0.7154 -0.5493 1.9775 O.2 1 <1> -0.3386 23 N23 -2.8092 0.0877 2.3353 N.am 1 <1> -0.2992 24 C24 -3.3031 -1.2713 2.0705 C.3 1 <1> 0.0261 25 C25 -4.8288 -1.2839 2.1538 C.3 1 <1> -0.0333 26 C26 -5.3399 -2.7050 1.9216 C.3 1 <1> -0.0513 27 C27 -6.8674 -2.7096 1.9599 C.3 1 <1> -0.0530 28 C28 -7.3773 -4.1379 1.7728 C.3 1 <1> -0.0531 29 C29 -8.9052 -4.1364 1.7658 C.3 1 <1> -0.0533 30 C30 -9.4153 -5.5697 1.6241 C.3 1 <1> -0.0559 31 C31 -10.9405 -5.5641 1.5727 C.3 1 <1> -0.0653 32 C32 0.3367 4.1952 1.9103 C.2 1 <1> 0.2158 33 O33 0.3913 4.1311 0.6832 O.2 1 <1> -0.3362 34 N34 -0.3452 5.1759 2.4953 N.am 1 <1> -0.3113 35 C35 4.2920 0.0643 2.4512 C.3 1 <1> 0.0188 36 O36 8.0242 -1.4183 -1.5520 O.3 1 <1> -0.3865 37 C37 10.4673 -2.6270 -2.6024 C.3 1 <1> 0.0730 38 O38 11.1416 -3.8258 -2.9939 O.3 1 <1> -0.3924 39 O39 11.8804 -3.4559 1.8541 O.3 1 <1> -0.3651 40 C40 9.8951 -1.5329 4.0226 C.2 1 <1> 0.1906 41 O41 10.6376 -0.5701 3.8368 O.2 1 <1> -0.3388 42 C42 9.4309 -1.8698 5.4194 C.3 1 <1> 0.0135 43 H43 10.6653 -1.1313 1.7439 H 1 <1> 0.0628 44 H44 10.0718 -4.0555 1.0912 H 1 <1> 0.0932 45 H45 9.3596 -3.6298 -1.1333 H 1 <1> 0.0647 46 H46 9.8137 -0.6180 -0.9081 H 1 <1> 0.0647 47 H47 7.9978 -2.3025 0.8558 H 1 <1> 0.0647 48 H48 0.8559 3.3599 3.8055 H 1 <1> 0.0664 49 H49 8.8785 -3.0458 3.1413 H 1 <1> 0.1793 50 H50 6.3020 -0.7626 0.8313 H 1 <1> 0.0673 51 H51 6.9065 -1.0209 2.5084 H 1 <1> 0.0673 52 H52 4.9972 3.2689 2.1430 H 1 <1> 0.0663 53 H53 5.2472 3.8619 4.5381 H 1 <1> 0.0258 54 H54 5.3677 2.1290 4.9742 H 1 <1> 0.0258 55 H55 6.6536 2.9041 3.9790 H 1 <1> 0.0258 56 H56 2.8430 3.8182 1.7718 H 1 <1> 0.1797 57 H57 0.7586 1.5396 1.3470 H 1 <1> 0.0299 58 H58 0.9779 1.0187 3.0574 H 1 <1> 0.0299 59 H59 -1.2517 1.9884 3.6183 H 1 <1> 0.0375 60 H60 -1.4717 2.4454 1.8898 H 1 <1> 0.0375 61 H61 -3.4534 0.8191 2.5590 H 1 <1> 0.1787 62 H62 -2.9990 -1.5889 1.0622 H 1 <1> 0.0514 63 H63 -2.8999 -1.9675 2.8206 H 1 <1> 0.0514 64 H64 -5.1507 -0.9482 3.1506 H 1 <1> 0.0284 65 H65 -5.2500 -0.6235 1.3815 H 1 <1> 0.0284 66 H66 -5.0074 -3.0647 0.9367 H 1 <1> 0.0266 67 H67 -4.9620 -3.3710 2.7113 H 1 <1> 0.0266 68 H68 -7.2173 -2.3311 2.9316 H 1 <1> 0.0265 69 H69 -7.2628 -2.0813 1.1482 H 1 <1> 0.0265 70 H70 -7.0173 -4.5399 0.8143 H 1 <1> 0.0265 71 H71 -7.0257 -4.7710 2.6008 H 1 <1> 0.0265 72 H72 -9.2821 -3.7161 2.7098 H 1 <1> 0.0265 73 H73 -9.2737 -3.5418 0.9169 H 1 <1> 0.0265 74 H74 -9.0294 -6.0128 0.6942 H 1 <1> 0.0263 75 H75 -9.0904 -6.1684 2.4878 H 1 <1> 0.0263 76 H76 -11.2992 -6.5990 1.4707 H 1 <1> 0.0230 77 H77 -11.3455 -5.1345 2.5008 H 1 <1> 0.0230 78 H78 -11.2845 -4.9789 0.7072 H 1 <1> 0.0230 79 H79 -0.8136 5.8611 1.9375 H 1 <1> 0.1751 80 H80 -0.3895 5.2281 3.4930 H 1 <1> 0.1751 81 H81 4.7987 -0.8310 2.0616 H 1 <1> 0.0481 82 H82 3.9531 -0.1345 3.4786 H 1 <1> 0.0481 83 H83 3.4288 0.2950 1.8096 H 1 <1> 0.0481 84 H84 8.2777 -1.3756 -2.4666 H 1 <1> 0.2100 85 H85 9.5982 -2.4766 -3.2596 H 1 <1> 0.0584 86 H86 11.1621 -1.7798 -2.6996 H 1 <1> 0.0584 87 H87 11.4264 -3.7399 -3.8961 H 1 <1> 0.2095 88 H88 12.3378 -4.2061 1.4929 H 1 <1> 0.2126 89 H89 9.8612 -1.1436 6.1247 H 1 <1> 0.0338 90 H90 8.3337 -1.8147 5.4735 H 1 <1> 0.0338 91 H91 9.7697 -2.8796 5.6939 H 1 <1> 0.0338 @BOND 1 2 1 1 2 2 43 1 3 2 3 1 4 3 44 1 5 3 4 1 6 4 5 1 7 5 45 1 8 5 6 1 9 6 46 1 10 6 7 1 11 7 47 1 12 7 2 1 13 7 8 1 14 8 9 1 15 9 10 1 16 10 11 2 17 10 12 1 18 12 13 1 19 13 14 1 20 13 15 1 21 15 16 2 22 15 17 1 23 17 18 1 24 18 48 1 25 18 19 1 26 19 20 1 27 20 21 1 28 21 22 2 29 21 23 1 30 23 24 1 31 24 25 1 32 25 26 1 33 26 27 1 34 27 28 1 35 28 29 1 36 29 30 1 37 30 31 1 38 18 32 1 39 32 33 2 40 32 34 1 41 12 35 1 42 6 36 1 43 5 37 1 44 37 38 1 45 3 39 1 46 1 40 1 47 40 41 2 48 40 42 1 49 1 49 1 50 9 50 1 51 9 51 1 52 13 52 1 53 14 53 1 54 14 54 1 55 14 55 1 56 17 56 1 57 19 57 1 58 19 58 1 59 20 59 1 60 20 60 1 61 23 61 1 62 24 62 1 63 24 63 1 64 25 64 1 65 25 65 1 66 26 66 1 67 26 67 1 68 27 68 1 69 27 69 1 70 28 70 1 71 28 71 1 72 29 72 1 73 29 73 1 74 30 74 1 75 30 75 1 76 31 76 1 77 31 77 1 78 31 78 1 79 34 79 1 80 34 80 1 81 35 81 1 82 35 82 1 83 35 83 1 84 36 84 1 85 37 85 1 86 37 86 1 87 38 87 1 88 39 88 1 89 42 89 1 90 42 90 1 91 42 91 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 42 42 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:29 2004 @MOLECULE 42 42 1 71 71 1 0 0 SMALL GASTEIGER @ATOM 1 N1 6.0887 0.3011 1.1217 N.am 1 <1> -0.2891 2 C2 5.2544 -0.1952 0.0178 C.3 1 <1> 0.1167 3 C3 5.9369 -1.3993 -0.6574 C.3 1 <1> 0.1818 4 O4 5.1159 -1.9679 -1.6809 O.3 1 <1> -0.3410 5 C5 3.8897 -2.4718 -1.1448 C.3 1 <1> 0.1130 6 C6 3.0434 -1.3535 -0.5086 C.3 1 <1> 0.1119 7 C7 3.8603 -0.5826 0.5450 C.3 1 <1> 0.1151 8 O8 3.1513 0.6038 0.9122 O.3 1 <1> -0.3579 9 C9 2.4168 0.5677 2.1387 C.3 1 <1> 0.1333 10 C10 3.3634 0.8303 3.3064 C.3 1 <1> -0.0288 11 C11 1.3424 1.6284 2.1133 C.2 1 <1> 0.2251 12 O12 1.6210 2.7780 1.7763 O.2 1 <1> -0.3355 13 N13 0.0948 1.3195 2.4554 N.am 1 <1> -0.2715 14 C14 -1.0357 1.9685 1.7760 C.3 1 <1> 0.1226 15 C15 -0.6385 2.3128 0.3434 C.3 1 <1> -0.0298 16 C16 -1.4112 3.2464 2.5208 C.3 1 <1> -0.0298 17 C17 -2.2186 1.0301 1.7586 C.2 1 <1> 0.2217 18 O18 -2.0752 -0.1462 2.0883 O.2 1 <1> -0.3357 19 N19 -3.4154 1.4754 1.3869 N.am 1 <1> -0.2847 20 C20 -4.5541 0.5487 1.3130 C.3 1 <1> 0.1149 21 C21 -4.4412 -0.2968 0.0452 C.3 1 <1> -0.0167 22 C22 -5.6637 -1.2061 -0.0711 C.3 1 <1> -0.0141 23 C23 -5.5226 -2.0857 -1.2903 C.2 1 <1> 0.0435 24 O24 -4.5198 -2.0140 -1.9815 O.co2 1 <1> -0.5464 25 O25 -6.4842 -2.9323 -1.6082 O.co2 1 <1> -0.5464 26 C26 -5.8423 1.3357 1.2801 C.2 1 <1> 0.2157 27 O27 -6.0638 2.1144 0.3541 O.2 1 <1> -0.3362 28 N28 -6.7375 1.1869 2.2524 N.am 1 <1> -0.3113 29 C29 -0.1536 0.3291 3.5129 C.3 1 <1> 0.0190 30 O30 1.8952 -1.9317 0.1178 O.3 1 <1> -0.3865 31 C31 3.0891 -3.1698 -2.2433 C.3 1 <1> 0.0730 32 O32 3.8603 -4.2454 -2.7849 O.3 1 <1> -0.3924 33 O33 7.1761 -0.9751 -1.2314 O.3 1 <1> -0.3651 34 C34 6.4505 1.5804 1.1587 C.2 1 <1> 0.1906 35 O35 6.0322 2.3627 0.3067 O.2 1 <1> -0.3388 36 C36 7.3747 2.0724 2.2467 C.3 1 <1> 0.0135 37 H37 5.1691 0.6280 -0.6886 H 1 <1> 0.0628 38 H38 6.1475 -2.1577 0.0937 H 1 <1> 0.0932 39 H39 4.0972 -3.2447 -0.4078 H 1 <1> 0.0647 40 H40 2.7202 -0.6637 -1.2854 H 1 <1> 0.0647 41 H41 3.9737 -1.2022 1.4321 H 1 <1> 0.0648 42 H42 -4.5490 -0.1024 2.1847 H 1 <1> 0.0664 43 H43 6.3842 -0.3232 1.8448 H 1 <1> 0.1793 44 H44 1.9391 -0.4158 2.2591 H 1 <1> 0.0707 45 H45 2.7908 0.8008 4.2452 H 1 <1> 0.0261 46 H46 4.1436 0.0556 3.3383 H 1 <1> 0.0261 47 H47 3.8247 1.8231 3.1993 H 1 <1> 0.0261 48 H48 -1.4894 2.7977 -0.1575 H 1 <1> 0.0261 49 H49 0.2165 3.0048 0.3472 H 1 <1> 0.0261 50 H50 -0.3761 1.3954 -0.2039 H 1 <1> 0.0261 51 H51 -2.2572 3.7254 2.0062 H 1 <1> 0.0261 52 H52 -1.7090 3.0058 3.5520 H 1 <1> 0.0261 53 H53 -0.5578 3.9403 2.5291 H 1 <1> 0.0261 54 H54 -3.5407 2.4407 1.1577 H 1 <1> 0.1797 55 H55 -4.3995 0.3582 -0.8375 H 1 <1> 0.0296 56 H56 -3.5366 -0.9208 0.0923 H 1 <1> 0.0296 57 H57 -5.7401 -1.8444 0.8215 H 1 <1> 0.0309 58 H58 -6.5734 -0.5966 -0.1752 H 1 <1> 0.0309 59 H59 -7.5906 1.7081 2.2306 H 1 <1> 0.1751 60 H60 -6.5574 0.5538 3.0052 H 1 <1> 0.1751 61 H61 0.8110 -0.0379 3.8936 H 1 <1> 0.0481 62 H62 -0.7111 0.7944 4.3391 H 1 <1> 0.0481 63 H63 -0.7241 -0.5189 3.1062 H 1 <1> 0.0481 64 H64 1.3933 -2.4065 -0.5343 H 1 <1> 0.2100 65 H65 2.1566 -3.5760 -1.8245 H 1 <1> 0.0584 66 H66 2.8592 -2.4561 -3.0481 H 1 <1> 0.0584 67 H67 3.3567 -4.6744 -3.4667 H 1 <1> 0.2095 68 H68 7.5952 -1.7194 -1.6472 H 1 <1> 0.2126 69 H69 7.5531 3.1486 2.1055 H 1 <1> 0.0338 70 H70 6.9128 1.9122 3.2321 H 1 <1> 0.0338 71 H71 8.3356 1.5399 2.1918 H 1 <1> 0.0338 @BOND 1 2 1 1 2 2 37 1 3 2 3 1 4 3 38 1 5 3 4 1 6 4 5 1 7 5 39 1 8 5 6 1 9 6 40 1 10 6 7 1 11 7 41 1 12 7 2 1 13 7 8 1 14 8 9 1 15 9 10 1 16 9 11 1 17 11 12 2 18 11 13 1 19 13 14 1 20 14 15 1 21 14 16 1 22 14 17 1 23 17 18 2 24 17 19 1 25 19 20 1 26 20 42 1 27 20 21 1 28 21 22 1 29 22 23 1 30 23 24 1 31 23 25 1 32 20 26 1 33 26 27 2 34 26 28 1 35 13 29 1 36 6 30 1 37 5 31 1 38 31 32 1 39 3 33 1 40 1 34 1 41 34 35 2 42 34 36 1 43 1 43 1 44 9 44 1 45 10 45 1 46 10 46 1 47 10 47 1 48 15 48 1 49 15 49 1 50 15 50 1 51 16 51 1 52 16 52 1 53 16 53 1 54 19 54 1 55 21 55 1 56 21 56 1 57 22 57 1 58 22 58 1 59 28 59 1 60 28 60 1 61 29 61 1 62 29 62 1 63 29 63 1 64 30 64 1 65 31 65 1 66 31 66 1 67 32 67 1 68 33 68 1 69 36 69 1 70 36 70 1 71 36 71 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 27 30 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:29 2004 @MOLECULE 27 30 1 59 62 1 0 0 SMALL GASTEIGER @ATOM 1 S1 6.9621 1.9308 -0.0823 S.3 1 <1> -0.1393 2 C2 7.3743 3.2651 1.0848 C.3 1 <1> -0.0076 3 C3 6.4460 3.2254 2.3129 C.3 1 <1> -0.0408 4 C4 4.9642 3.2700 1.8972 C.3 1 <1> -0.0247 5 C5 4.5615 2.0029 1.1813 C.ar 1 <1> -0.0309 6 C6 5.3491 1.2918 0.2681 C.ar 1 <1> 0.0077 7 C7 4.8515 0.1260 -0.3264 C.ar 1 <1> -0.0450 8 C8 3.5663 -0.3286 -0.0076 C.ar 1 <1> -0.0507 9 C9 2.7787 0.3826 0.9056 C.ar 1 <1> -0.0092 10 C10 3.2763 1.5483 1.5001 C.ar 1 <1> -0.0476 11 C11 1.3925 -0.1078 1.2494 C.3 1 <1> 0.1236 12 O12 1.3669 -1.5367 1.2016 O.3 1 <1> -0.3813 13 C13 0.3895 0.4536 0.2426 C.3 1 <1> 0.0073 14 N14 -0.7717 -0.4437 0.1555 N.4 1 <1> 0.2393 15 C15 -0.5364 -1.4493 -0.8906 C.3 1 <1> -0.0313 16 C16 -1.7142 -2.4331 -1.0135 C.3 1 <1> -0.0092 17 C17 -3.0372 -1.6816 -1.2448 C.3 1 <1> -0.0275 18 C18 -3.2288 -0.5522 -0.2158 C.3 1 <1> -0.0092 19 C19 -1.9797 0.3444 -0.1281 C.3 1 <1> -0.0313 20 C20 -4.2106 -2.6576 -1.1718 C.3 1 <1> -0.0245 21 C21 -5.4925 -1.9286 -1.4968 C.ar 1 <1> -0.0471 22 C22 -6.2313 -1.3219 -0.4741 C.ar 1 <1> -0.0586 23 C23 -7.4198 -0.6461 -0.7754 C.ar 1 <1> -0.0615 24 C24 -7.8694 -0.5770 -2.0994 C.ar 1 <1> -0.0617 25 C25 -7.1306 -1.1838 -3.1221 C.ar 1 <1> -0.0615 26 C26 -5.9421 -1.8596 -2.8208 C.ar 1 <1> -0.0586 27 C27 -0.0690 1.8360 0.6982 C.3 1 <1> -0.0188 28 H28 8.4127 3.1451 1.4273 H 1 <1> 0.0362 29 H29 7.2538 4.2384 0.5867 H 1 <1> 0.0362 30 H30 6.6218 2.2952 2.8729 H 1 <1> 0.0275 31 H31 6.6531 4.0944 2.9547 H 1 <1> 0.0275 32 H32 4.3361 3.3784 2.7936 H 1 <1> 0.0317 33 H33 4.8001 4.1205 1.2192 H 1 <1> 0.0317 34 H34 5.4613 -0.4246 -1.0335 H 1 <1> 0.0651 35 H35 3.1810 -1.2313 -0.4678 H 1 <1> 0.0645 36 H36 2.6665 2.0989 2.2072 H 1 <1> 0.0647 37 H37 1.1132 0.2373 2.2558 H 1 <1> 0.0704 38 H38 1.9924 -1.8784 1.8296 H 1 <1> 0.2105 39 H39 0.8643 0.5469 -0.7452 H 1 <1> 0.0878 40 H40 -0.9036 -0.9101 1.0393 H 1 <1> 0.2037 41 H41 -0.4075 -0.9425 -1.8583 H 1 <1> 0.0814 42 H42 0.3689 -2.0235 -0.6444 H 1 <1> 0.0814 43 H43 -1.5416 -3.1067 -1.8658 H 1 <1> 0.0320 44 H44 -1.8020 -3.0173 -0.0856 H 1 <1> 0.0320 45 H45 -3.0234 -1.2430 -2.2534 H 1 <1> 0.0308 46 H46 -4.0840 0.0718 -0.5143 H 1 <1> 0.0320 47 H47 -3.4123 -0.9902 0.7764 H 1 <1> 0.0320 48 H48 -1.8372 0.8653 -1.0864 H 1 <1> 0.0814 49 H49 -2.1136 1.0775 0.6809 H 1 <1> 0.0814 50 H50 -4.0674 -3.4684 -1.9012 H 1 <1> 0.0316 51 H51 -4.2860 -3.0751 -0.1570 H 1 <1> 0.0316 52 H52 -5.8831 -1.3754 0.5511 H 1 <1> 0.0620 53 H53 -7.9919 -0.1763 0.0165 H 1 <1> 0.0618 54 H54 -8.7896 -0.0537 -2.3327 H 1 <1> 0.0618 55 H55 -7.4788 -1.1304 -4.1473 H 1 <1> 0.0618 56 H56 -5.3700 -2.3294 -3.6127 H 1 <1> 0.0620 57 H57 0.8052 2.5007 0.7607 H 1 <1> 0.0285 58 H58 -0.7840 2.2519 -0.0269 H 1 <1> 0.0285 59 H59 -0.5384 1.7673 1.6906 H 1 <1> 0.0285 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 1 1 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 5 ar 12 9 11 1 13 11 12 1 14 11 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 14 1 22 17 20 1 23 20 21 1 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 21 ar 30 13 27 1 31 2 28 1 32 2 29 1 33 3 30 1 34 3 31 1 35 4 32 1 36 4 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 11 37 1 41 12 38 1 42 13 39 1 43 14 40 1 44 15 41 1 45 15 42 1 46 16 43 1 47 16 44 1 48 17 45 1 49 18 46 1 50 18 47 1 51 19 48 1 52 19 49 1 53 20 50 1 54 20 51 1 55 22 52 1 56 23 53 1 57 24 54 1 58 25 55 1 59 26 56 1 60 27 57 1 61 27 58 1 62 27 59 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 40 40 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:29 2004 @MOLECULE 40 40 1 63 63 1 0 0 SMALL GASTEIGER @ATOM 1 N1 6.2715 -0.1977 -0.3530 N.am 1 <1> -0.2891 2 C2 5.8264 0.5649 0.8222 C.3 1 <1> 0.1167 3 C3 6.7817 1.7458 1.0759 C.3 1 <1> 0.1818 4 O4 6.3341 2.5658 2.1585 O.3 1 <1> -0.3410 5 C5 5.0622 3.1543 1.8746 C.3 1 <1> 0.1130 6 C6 3.9692 2.0861 1.6848 C.3 1 <1> 0.1119 7 C7 4.3851 1.0642 0.6104 C.3 1 <1> 0.1152 8 O8 3.4912 -0.0512 0.6530 O.3 1 <1> -0.3571 9 C9 2.2737 0.0639 -0.0883 C.3 1 <1> 0.1374 10 C10 2.5591 -0.1523 -1.5717 C.3 1 <1> -0.0281 11 C11 1.2915 -0.9774 0.3923 C.2 1 <1> 0.2372 12 O12 1.5940 -2.1693 0.3604 O.2 1 <1> -0.3290 13 N13 0.0993 -0.6059 0.8500 N.am 1 <1> -0.2575 14 C14 -0.7814 -1.5430 1.2926 C.2 1 <1> 0.1050 15 C15 -0.8240 -1.8609 2.5936 C.2 1 <1> -0.0726 16 C16 -1.6928 -2.2116 0.3372 C.2 1 <1> 0.2349 17 O17 -1.5292 -2.0663 -0.8732 O.2 1 <1> -0.3370 18 N18 -2.6886 -2.9696 0.7874 N.am 1 <1> -0.2853 19 C19 -3.6378 -3.5740 -0.1584 C.3 1 <1> 0.1143 20 C20 -4.6664 -2.5282 -0.5861 C.3 1 <1> -0.0169 21 C21 -5.7422 -3.1928 -1.4438 C.3 1 <1> -0.0141 22 C22 -6.7277 -2.1494 -1.9130 C.2 1 <1> 0.0435 23 O23 -6.5622 -0.9774 -1.6174 O.co2 1 <1> -0.5464 24 O24 -7.7683 -2.5053 -2.6429 O.co2 1 <1> -0.5464 25 C25 -4.3435 -4.7313 0.5071 C.2 1 <1> 0.2156 26 O26 -5.0404 -4.5368 1.5018 O.2 1 <1> -0.3363 27 N27 -4.2115 -5.9609 0.0177 N.am 1 <1> -0.3113 28 O28 2.7541 2.7234 1.2820 O.3 1 <1> -0.3865 29 C29 4.6672 4.1091 3.0004 C.3 1 <1> 0.0730 30 O30 5.6542 5.1366 3.1222 O.3 1 <1> -0.3924 31 O31 8.0842 1.2390 1.3784 O.3 1 <1> -0.3651 32 C32 6.4145 -1.5176 -0.2742 C.2 1 <1> 0.1906 33 O33 6.0623 -2.1148 0.7417 O.2 1 <1> -0.3388 34 C34 7.0094 -2.2831 -1.4319 C.3 1 <1> 0.0135 35 H35 5.8604 -0.1275 1.6608 H 1 <1> 0.0628 36 H36 6.8489 2.3507 0.1740 H 1 <1> 0.0932 37 H37 5.1317 3.7759 0.9844 H 1 <1> 0.0647 38 H38 3.8081 1.5680 2.6278 H 1 <1> 0.0647 39 H39 4.3084 1.5271 -0.3712 H 1 <1> 0.0648 40 H40 -3.0995 -3.9323 -1.0334 H 1 <1> 0.0663 41 H41 6.4668 0.2760 -1.2118 H 1 <1> 0.1793 42 H42 1.8352 1.0608 0.0663 H 1 <1> 0.0716 43 H43 1.6182 -0.0622 -2.1343 H 1 <1> 0.0261 44 H44 3.2664 0.6090 -1.9325 H 1 <1> 0.0261 45 H45 2.9766 -1.1574 -1.7308 H 1 <1> 0.0261 46 H46 -0.1495 0.3625 0.8687 H 1 <1> 0.1978 47 H47 -1.5292 -2.6113 2.9480 H 1 <1> 0.0519 48 H48 -0.1534 -1.3689 3.2966 H 1 <1> 0.0519 49 H49 -2.7916 -3.1284 1.7693 H 1 <1> 0.1786 50 H50 -5.1417 -2.0873 0.3025 H 1 <1> 0.0295 51 H51 -4.1750 -1.7418 -1.1777 H 1 <1> 0.0295 52 H52 -5.2793 -3.6658 -2.3224 H 1 <1> 0.0309 53 H53 -6.2787 -3.9478 -0.8504 H 1 <1> 0.0309 54 H54 -4.6788 -6.7273 0.4584 H 1 <1> 0.1751 55 H55 -3.6449 -6.1190 -0.7910 H 1 <1> 0.1751 56 H56 2.5001 3.3530 1.9465 H 1 <1> 0.2100 57 H57 3.6964 4.5733 2.7724 H 1 <1> 0.0584 58 H58 4.6061 3.5596 3.9513 H 1 <1> 0.0584 59 H59 5.4022 5.7260 3.8234 H 1 <1> 0.2095 60 H60 8.6716 1.9691 1.5345 H 1 <1> 0.2126 61 H61 7.0430 -3.3521 -1.1749 H 1 <1> 0.0338 62 H62 6.3871 -2.1499 -2.3290 H 1 <1> 0.0338 63 H63 8.0323 -1.9298 -1.6291 H 1 <1> 0.0338 @BOND 1 2 1 1 2 2 35 1 3 2 3 1 4 3 36 1 5 3 4 1 6 4 5 1 7 5 37 1 8 5 6 1 9 6 38 1 10 6 7 1 11 7 39 1 12 7 2 1 13 7 8 1 14 8 9 1 15 9 10 1 16 9 11 1 17 11 12 2 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 16 17 2 23 16 18 1 24 18 19 1 25 19 40 1 26 19 20 1 27 20 21 1 28 21 22 1 29 22 23 1 30 22 24 1 31 19 25 1 32 25 26 2 33 25 27 1 34 6 28 1 35 5 29 1 36 29 30 1 37 3 31 1 38 1 32 1 39 32 33 2 40 32 34 1 41 1 41 1 42 9 42 1 43 10 43 1 44 10 44 1 45 10 45 1 46 13 46 1 47 15 47 1 48 15 48 1 49 18 49 1 50 20 50 1 51 20 51 1 52 21 52 1 53 21 53 1 54 27 54 1 55 27 55 1 56 28 56 1 57 29 57 1 58 29 58 1 59 30 59 1 60 31 60 1 61 34 61 1 62 34 62 1 63 34 63 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 45 47 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:29 2004 @MOLECULE 45 47 1 80 82 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -5.2840 -0.2746 -1.5266 N.4 1 <1> 0.2310 2 C2 -4.7429 -0.4169 -0.1673 C.3 1 <1> 0.0397 3 C3 -3.5483 0.5356 0.0256 C.3 1 <1> 0.1509 4 C4 -2.2924 0.0287 -0.7076 C.3 1 <1> 0.1909 5 O5 -1.9748 -1.3094 -0.3156 O.3 1 <1> -0.3455 6 C6 -3.0204 -2.2246 -0.6533 C.3 1 <1> 0.0846 7 C7 -4.3279 -1.8787 0.0831 C.3 1 <1> 0.1311 8 O8 -5.3722 -2.7609 -0.3364 O.3 1 <1> -0.3809 9 C9 -4.1627 -2.1237 1.5803 C.3 1 <1> -0.0285 10 O10 -1.1860 0.8928 -0.4355 O.3 1 <1> -0.3395 11 C11 -0.0225 0.5241 -1.1805 C.3 1 <1> 0.1213 12 C12 1.2021 0.5409 -0.2468 C.3 1 <1> 0.1158 13 C13 2.5039 0.2607 -1.0202 C.3 1 <1> 0.1324 14 C14 2.6804 1.2368 -2.1982 C.3 1 <1> 0.0081 15 C15 1.4559 1.2199 -3.1319 C.3 1 <1> 0.0266 16 C16 0.1540 1.5002 -2.3585 C.3 1 <1> 0.1025 17 N17 -0.9986 1.4046 -3.2658 N.pl3 1 <1> -0.2328 18 C18 -1.8036 2.4837 -3.4585 C.cat 1 <1> 0.3214 19 N19 -1.5089 3.6372 -2.8884 N.pl3 1 <1> -0.2516 20 N20 -2.9123 2.3744 -4.2386 N.pl3 1 <1> -0.2516 21 N21 3.8931 0.8947 -2.9554 N.4 1 <1> 0.2227 22 O22 3.6160 0.3922 -0.1309 O.3 1 <1> -0.3348 23 C23 4.0815 -0.8767 0.3360 C.3 1 <1> 0.2034 24 O24 4.6999 -1.5929 -0.7356 O.3 1 <1> -0.3378 25 C25 5.0814 -2.9103 -0.3274 C.3 1 <1> 0.1015 26 C26 6.1198 -2.8694 0.8090 C.3 1 <1> -0.0162 27 C27 5.6184 -2.0263 1.9961 C.3 1 <1> -0.0025 28 C28 5.0434 -0.6785 1.5223 C.3 1 <1> 0.0279 29 N29 6.1363 0.2258 1.1368 N.4 1 <1> 0.2243 30 C30 3.8489 -3.6943 0.1211 C.3 1 <1> -0.0084 31 N31 4.1057 -5.1346 -0.0215 N.4 1 <1> 0.2204 32 O32 1.0340 -0.4546 0.7659 O.3 1 <1> -0.3863 33 O33 -3.2616 0.6521 1.4217 O.3 1 <1> -0.3812 34 C34 -6.6546 0.2522 -1.4557 C.3 1 <1> -0.0444 35 H35 -5.5515 -0.1397 0.5058 H 1 <1> 0.0907 36 H36 -3.8114 1.5200 -0.3558 H 1 <1> 0.0703 37 H37 -2.4469 0.0739 -1.7836 H 1 <1> 0.0939 38 H38 -0.1618 -0.4827 -1.5687 H 1 <1> 0.0656 39 H39 1.2734 1.5157 0.2312 H 1 <1> 0.0648 40 H40 2.4809 -0.7582 -1.4010 H 1 <1> 0.0681 41 H41 2.8474 2.2445 -1.8233 H 1 <1> 0.0877 42 H42 0.1521 2.5254 -1.9943 H 1 <1> 0.0692 43 H43 3.1885 -1.4028 0.6668 H 1 <1> 0.0969 44 H44 5.4818 -3.4605 -1.1763 H 1 <1> 0.0651 45 H45 4.5251 -0.1867 2.3427 H 1 <1> 0.0900 46 H46 -4.7147 0.3673 -2.0557 H 1 <1> 0.2015 47 H47 -5.3031 -1.1733 -1.9827 H 1 <1> 0.2015 48 H48 -3.2091 -2.1792 -1.7360 H 1 <1> 0.0591 49 H49 -2.7197 -3.2433 -0.3674 H 1 <1> 0.0591 50 H50 -5.1026 -3.6576 -0.1762 H 1 <1> 0.2105 51 H51 -3.8666 -3.1708 1.7413 H 1 <1> 0.0260 52 H52 -3.3805 -1.4642 1.9843 H 1 <1> 0.0260 53 H53 -5.1150 -1.9371 2.0983 H 1 <1> 0.0260 54 H54 1.5752 1.9953 -3.9029 H 1 <1> 0.0353 55 H55 1.3722 0.2304 -3.6049 H 1 <1> 0.0353 56 H56 -1.1965 0.5204 -3.7556 H 1 <1> 0.2431 57 H57 -2.1186 4.4544 -3.0344 H 1 <1> 0.2394 58 H58 -0.6693 3.7200 -2.2976 H 1 <1> 0.2394 59 H59 -3.1423 1.4743 -4.6835 H 1 <1> 0.2394 60 H60 -3.5220 3.1917 -4.3845 H 1 <1> 0.2394 61 H61 4.6847 0.9099 -2.3316 H 1 <1> 0.1998 62 H62 3.8034 -0.0288 -3.3492 H 1 <1> 0.1998 63 H63 4.0412 1.5687 -3.6901 H 1 <1> 0.1998 64 H64 6.3108 -3.8923 1.1655 H 1 <1> 0.0294 65 H65 7.0525 -2.4224 0.4348 H 1 <1> 0.0294 66 H66 4.8256 -2.5758 2.5247 H 1 <1> 0.0322 67 H67 6.4559 -1.8256 2.6804 H 1 <1> 0.0322 68 H68 6.7562 0.3451 1.9227 H 1 <1> 0.1999 69 H69 6.6541 -0.1692 0.3675 H 1 <1> 0.1999 70 H70 5.7625 1.1243 0.8742 H 1 <1> 0.1999 71 H71 3.6306 -3.4744 1.1765 H 1 <1> 0.0839 72 H72 2.9860 -3.4229 -0.5048 H 1 <1> 0.0839 73 H73 3.2888 -5.6446 0.2761 H 1 <1> 0.1995 74 H74 4.2974 -5.3557 -0.9861 H 1 <1> 0.1995 75 H75 4.8880 -5.4030 0.5546 H 1 <1> 0.1995 76 H76 0.2304 -0.2795 1.2414 H 1 <1> 0.2100 77 H77 -4.0376 0.9649 1.8718 H 1 <1> 0.2103 78 H78 -7.0518 0.3556 -2.4763 H 1 <1> 0.0777 79 H79 -7.2945 -0.4418 -0.8910 H 1 <1> 0.0777 80 H80 -6.6524 1.2394 -0.9706 H 1 <1> 0.0777 @BOND 1 2 1 1 2 2 35 1 3 2 3 1 4 3 36 1 5 3 4 1 6 4 37 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 2 1 11 7 8 1 12 7 9 1 13 4 10 1 14 10 11 1 15 11 38 1 16 11 12 1 17 12 39 1 18 12 13 1 19 13 40 1 20 13 14 1 21 14 41 1 22 14 15 1 23 15 16 1 24 16 42 1 25 16 11 1 26 16 17 1 27 17 18 1 28 18 19 1 29 18 20 1 30 14 21 1 31 13 22 1 32 22 23 1 33 23 43 1 34 23 24 1 35 24 25 1 36 25 44 1 37 25 26 1 38 26 27 1 39 27 28 1 40 28 45 1 41 28 23 1 42 28 29 1 43 25 30 1 44 30 31 1 45 12 32 1 46 3 33 1 47 1 34 1 48 1 46 1 49 1 47 1 50 6 48 1 51 6 49 1 52 8 50 1 53 9 51 1 54 9 52 1 55 9 53 1 56 15 54 1 57 15 55 1 58 17 56 1 59 19 57 1 60 19 58 1 61 20 59 1 62 20 60 1 63 21 61 1 64 21 62 1 65 21 63 1 66 26 64 1 67 26 65 1 68 27 66 1 69 27 67 1 70 29 68 1 71 29 69 1 72 29 70 1 73 30 71 1 74 30 72 1 75 31 73 1 76 31 74 1 77 31 75 1 78 32 76 1 79 33 77 1 80 34 78 1 81 34 79 1 82 34 80 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 46 48 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:29 2004 @MOLECULE 46 48 1 83 85 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -3.6295 -3.0973 -0.1995 N.4 1 <1> 0.2310 2 C2 -4.3682 -2.2049 -1.1045 C.3 1 <1> 0.0397 3 C3 -3.4523 -1.7470 -2.2548 C.3 1 <1> 0.1509 4 C4 -2.4293 -0.6967 -1.7836 C.3 1 <1> 0.1909 5 O5 -3.0820 0.4074 -1.1513 O.3 1 <1> -0.3455 6 C6 -3.7949 0.0033 0.0206 C.3 1 <1> 0.0846 7 C7 -4.9149 -0.9969 -0.3213 C.3 1 <1> 0.1311 8 O8 -5.5544 -1.4418 0.8778 O.3 1 <1> -0.3809 9 C9 -6.0047 -0.3010 -1.1317 C.3 1 <1> -0.0285 10 O10 -1.6560 -0.2357 -2.8946 O.3 1 <1> -0.3395 11 C11 -0.2733 -0.5758 -2.7627 C.3 1 <1> 0.1213 12 C12 0.5531 0.7154 -2.6155 C.3 1 <1> 0.1158 13 C13 2.0635 0.4167 -2.5824 C.3 1 <1> 0.1324 14 C14 2.5039 -0.3964 -3.8139 C.3 1 <1> 0.0081 15 C15 1.6775 -1.6876 -3.9611 C.3 1 <1> 0.0266 16 C16 0.1671 -1.3889 -3.9942 C.3 1 <1> 0.1025 17 N17 -0.5913 -2.6463 -4.0621 N.pl3 1 <1> -0.2328 18 C18 -1.3569 -2.9206 -5.1522 C.cat 1 <1> 0.3214 19 N19 -1.3999 -2.0689 -6.1597 N.pl3 1 <1> -0.2516 20 N20 -2.0781 -4.0725 -5.2042 N.pl3 1 <1> -0.2516 21 N21 3.9332 -0.7248 -3.7129 N.4 1 <1> 0.2227 22 O22 2.7855 1.6506 -2.5518 O.3 1 <1> -0.3348 23 C23 3.6052 1.7629 -1.3854 C.3 1 <1> 0.2034 24 O24 4.9734 1.9279 -1.7657 O.3 1 <1> -0.3375 25 C25 5.8327 1.9363 -0.6214 C.3 1 <1> 0.1041 26 C26 5.5095 3.1135 0.3171 C.3 1 <1> -0.0160 27 C27 4.0229 3.1177 0.7192 C.3 1 <1> -0.0025 28 C28 3.1108 2.9271 -0.5069 C.3 1 <1> 0.0279 29 N29 3.0645 4.1667 -1.2957 N.4 1 <1> 0.2243 30 C30 5.7046 0.6155 0.1361 C.3 1 <1> -0.0004 31 N31 6.8032 0.4983 1.1059 N.4 1 <1> 0.2224 32 C32 5.7718 -0.5460 -0.8514 C.3 1 <1> -0.0193 33 O33 0.1787 1.3768 -1.4041 O.3 1 <1> -0.3863 34 O34 -4.2538 -1.1864 -3.2980 O.3 1 <1> -0.3812 35 C35 -4.2491 -4.4303 -0.2123 C.3 1 <1> -0.0444 36 H36 -5.1922 -2.7960 -1.4985 H 1 <1> 0.0907 37 H37 -2.9213 -2.6090 -2.6531 H 1 <1> 0.0703 38 H38 -1.7194 -1.1519 -1.0962 H 1 <1> 0.0939 39 H39 -0.1476 -1.1841 -1.8695 H 1 <1> 0.0656 40 H40 0.3377 1.3749 -3.4535 H 1 <1> 0.0648 41 H41 2.2967 -0.1460 -1.6808 H 1 <1> 0.0681 42 H42 2.4084 0.2097 -4.7123 H 1 <1> 0.0877 43 H43 -0.0845 -0.8490 -4.9047 H 1 <1> 0.0692 44 H44 3.4783 0.8202 -0.8573 H 1 <1> 0.0970 45 H45 6.8722 1.9890 -0.9384 H 1 <1> 0.0654 46 H46 2.0886 2.7410 -0.1842 H 1 <1> 0.0900 47 H47 -2.6728 -3.1793 -0.5060 H 1 <1> 0.2015 48 H48 -3.6594 -2.7327 0.7397 H 1 <1> 0.2015 49 H49 -3.0992 -0.4806 0.7218 H 1 <1> 0.0591 50 H50 -4.2500 0.8862 0.4931 H 1 <1> 0.0591 51 H51 -5.8862 -0.6870 1.3498 H 1 <1> 0.2105 52 H52 -6.3837 0.5581 -0.5587 H 1 <1> 0.0260 53 H53 -5.5910 0.0589 -2.0853 H 1 <1> 0.0260 54 H54 -6.8338 -0.9984 -1.3220 H 1 <1> 0.0260 55 H55 1.9523 -2.1908 -4.8998 H 1 <1> 0.0353 56 H56 1.8815 -2.3499 -3.1069 H 1 <1> 0.0353 57 H57 -0.5429 -3.3196 -3.2841 H 1 <1> 0.2431 58 H58 -1.9797 -2.2766 -6.9853 H 1 <1> 0.2394 59 H59 -0.8536 -1.1966 -6.1203 H 1 <1> 0.2394 60 H60 -2.0445 -4.7371 -4.4180 H 1 <1> 0.2394 61 H61 -2.6579 -4.2803 -6.0298 H 1 <1> 0.2394 62 H62 4.4602 0.1291 -3.6172 H 1 <1> 0.1998 63 H63 4.0966 -1.3036 -2.9040 H 1 <1> 0.1998 64 H64 4.2352 -1.2052 -4.5460 H 1 <1> 0.1998 65 H65 6.1163 3.0288 1.2306 H 1 <1> 0.0294 66 H66 5.7335 4.0606 -0.1954 H 1 <1> 0.0294 67 H67 3.8335 2.2952 1.4245 H 1 <1> 0.0322 68 H68 3.7752 4.0803 1.1904 H 1 <1> 0.0322 69 H69 2.7395 4.9180 -0.7075 H 1 <1> 0.1999 70 H70 3.9860 4.3918 -1.6366 H 1 <1> 0.1999 71 H71 2.4287 4.0577 -2.0702 H 1 <1> 0.1999 72 H72 4.7382 0.5778 0.6601 H 1 <1> 0.0873 73 H73 6.7119 -0.3748 1.6013 H 1 <1> 0.1998 74 H74 7.6890 0.5118 0.6251 H 1 <1> 0.1998 75 H75 6.7598 1.2572 1.7678 H 1 <1> 0.1998 76 H76 4.9470 -0.4508 -1.5730 H 1 <1> 0.0285 77 H77 6.7278 -0.5214 -1.3949 H 1 <1> 0.0285 78 H78 5.6699 -1.5008 -0.3149 H 1 <1> 0.0285 79 H79 -0.7532 1.5599 -1.4270 H 1 <1> 0.2100 80 H80 -4.8839 -1.8360 -3.5869 H 1 <1> 0.2103 81 H81 -3.6907 -5.0913 0.4669 H 1 <1> 0.0777 82 H82 -5.2919 -4.3625 0.1309 H 1 <1> 0.0777 83 H83 -4.2153 -4.8499 -1.2285 H 1 <1> 0.0777 @BOND 1 2 1 1 2 2 36 1 3 2 3 1 4 3 37 1 5 3 4 1 6 4 38 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 2 1 11 7 8 1 12 7 9 1 13 4 10 1 14 10 11 1 15 11 39 1 16 11 12 1 17 12 40 1 18 12 13 1 19 13 41 1 20 13 14 1 21 14 42 1 22 14 15 1 23 15 16 1 24 16 43 1 25 16 11 1 26 16 17 1 27 17 18 1 28 18 19 1 29 18 20 1 30 14 21 1 31 13 22 1 32 22 23 1 33 23 44 1 34 23 24 1 35 24 25 1 36 25 45 1 37 25 26 1 38 26 27 1 39 27 28 1 40 28 46 1 41 28 23 1 42 28 29 1 43 25 30 1 44 30 31 1 45 30 32 1 46 12 33 1 47 3 34 1 48 1 35 1 49 1 47 1 50 1 48 1 51 6 49 1 52 6 50 1 53 8 51 1 54 9 52 1 55 9 53 1 56 9 54 1 57 15 55 1 58 15 56 1 59 17 57 1 60 19 58 1 61 19 59 1 62 20 60 1 63 20 61 1 64 21 62 1 65 21 63 1 66 21 64 1 67 26 65 1 68 26 66 1 69 27 67 1 70 27 68 1 71 29 69 1 72 29 70 1 73 29 71 1 74 30 72 1 75 31 73 1 76 31 74 1 77 31 75 1 78 32 76 1 79 32 77 1 80 32 78 1 81 33 79 1 82 34 80 1 83 35 81 1 84 35 82 1 85 35 83 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 47 49 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:29 2004 @MOLECULE 47 49 1 86 88 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -1.8583 -1.6793 -2.2804 N.4 1 <1> 0.2310 2 C2 -3.0264 -1.7287 -1.3894 C.3 1 <1> 0.0397 3 C3 -2.8060 -0.7994 -0.1813 C.3 1 <1> 0.1509 4 C4 -1.8049 -1.4000 0.8231 C.3 1 <1> 0.1909 5 O5 -2.2078 -2.7113 1.2269 O.3 1 <1> -0.3455 6 C6 -2.2458 -3.6194 0.1228 C.3 1 <1> 0.0846 7 C7 -3.2777 -3.1774 -0.9315 C.3 1 <1> 0.1311 8 O8 -3.2340 -4.0591 -2.0564 O.3 1 <1> -0.3809 9 C9 -4.6887 -3.3070 -0.3651 C.3 1 <1> -0.0285 10 O10 -1.6918 -0.5500 1.9674 O.3 1 <1> -0.3395 11 C11 -0.8596 0.5845 1.7118 C.3 1 <1> 0.1213 12 C12 0.5534 0.3084 2.2583 C.3 1 <1> 0.1158 13 C13 1.4648 1.5410 2.1117 C.3 1 <1> 0.1324 14 C14 0.8397 2.7851 2.7697 C.3 1 <1> 0.0081 15 C15 -0.5734 3.0613 2.2233 C.3 1 <1> 0.0266 16 C16 -1.4848 1.8286 2.3699 C.3 1 <1> 0.1025 17 N17 -2.7999 2.1037 1.7737 N.pl3 1 <1> -0.2328 18 C18 -3.8951 2.2284 2.5704 C.cat 1 <1> 0.3214 19 N19 -3.7751 2.1138 3.8800 N.pl3 1 <1> -0.2516 20 N20 -5.1139 2.4711 2.0179 N.pl3 1 <1> -0.2516 21 N21 1.7007 3.9557 2.5478 N.4 1 <1> 0.2227 22 O22 2.7263 1.2681 2.7273 O.3 1 <1> -0.3348 23 C23 3.6799 0.7583 1.7916 C.3 1 <1> 0.2034 24 O24 4.4335 1.8349 1.2288 O.3 1 <1> -0.3375 25 C25 5.3234 1.3685 0.2098 C.3 1 <1> 0.1042 26 C26 6.3581 0.3783 0.7757 C.3 1 <1> -0.0160 27 C27 5.6732 -0.7873 1.5132 C.3 1 <1> -0.0025 28 C28 4.5881 -0.2777 2.4798 C.3 1 <1> 0.0279 29 N29 5.2145 0.3158 3.6699 N.4 1 <1> 0.2243 30 C30 4.5277 0.7055 -0.9136 C.3 1 <1> 0.0011 31 N31 5.4204 0.4261 -2.0475 N.4 1 <1> 0.2286 32 C32 4.6269 -0.0475 -3.1907 C.3 1 <1> -0.0445 33 C33 3.4092 1.6403 -1.3650 C.3 1 <1> -0.0192 34 O34 1.1278 -0.7880 1.5421 O.3 1 <1> -0.3863 35 O35 -4.0566 -0.5805 0.4767 O.3 1 <1> -0.3812 36 C36 -2.2570 -1.1213 -3.5806 C.3 1 <1> -0.0444 37 H37 -3.8678 -1.3749 -1.9815 H 1 <1> 0.0907 38 H38 -2.4284 0.1588 -0.5321 H 1 <1> 0.0703 39 H39 -0.8115 -1.4363 0.3808 H 1 <1> 0.0939 40 H40 -0.8027 0.7398 0.6365 H 1 <1> 0.0656 41 H41 0.4833 0.0391 3.3101 H 1 <1> 0.0648 42 H42 1.6287 1.7403 1.0547 H 1 <1> 0.0681 43 H43 0.8011 2.6541 3.8491 H 1 <1> 0.0877 44 H44 -1.6787 1.6337 3.4226 H 1 <1> 0.0692 45 H45 3.0878 0.2756 1.0170 H 1 <1> 0.0970 46 H46 5.8315 2.2117 -0.2535 H 1 <1> 0.0654 47 H47 3.9915 -1.1123 2.8421 H 1 <1> 0.0900 48 H48 -1.1458 -1.0910 -1.8776 H 1 <1> 0.2015 49 H49 -1.4966 -2.6095 -2.4217 H 1 <1> 0.2015 50 H50 -1.2553 -3.6551 -0.3542 H 1 <1> 0.0591 51 H51 -2.5246 -4.6204 0.4835 H 1 <1> 0.0591 52 H52 -3.3904 -4.9477 -1.7591 H 1 <1> 0.2105 53 H53 -4.8514 -4.3462 -0.0433 H 1 <1> 0.0260 54 H54 -4.8075 -2.6408 0.5021 H 1 <1> 0.0260 55 H55 -5.4282 -3.0516 -1.1383 H 1 <1> 0.0260 56 H56 -1.0238 3.8943 2.7829 H 1 <1> 0.0353 57 H57 -0.5072 3.3189 1.1560 H 1 <1> 0.0353 58 H58 -2.8920 2.2020 0.7525 H 1 <1> 0.2431 59 H59 -4.6045 2.2082 4.4834 H 1 <1> 0.2394 60 H60 -2.8521 1.9299 4.2985 H 1 <1> 0.2394 61 H61 -5.2076 2.5605 0.9961 H 1 <1> 0.2394 62 H62 -5.9433 2.5655 2.6213 H 1 <1> 0.2394 63 H63 2.6207 3.7598 2.9102 H 1 <1> 0.1998 64 H64 1.7709 4.1486 1.5610 H 1 <1> 0.1998 65 H65 1.3223 4.7568 3.0285 H 1 <1> 0.1998 66 H66 6.9557 -0.0360 -0.0496 H 1 <1> 0.0294 67 H67 7.0134 0.9024 1.4870 H 1 <1> 0.0294 68 H68 5.1988 -1.4550 0.7790 H 1 <1> 0.0322 69 H69 6.4239 -1.3423 2.0948 H 1 <1> 0.0322 70 H70 5.8048 -0.3737 4.1084 H 1 <1> 0.1999 71 H71 5.7777 1.1080 3.4030 H 1 <1> 0.1999 72 H72 4.5043 0.6039 4.3246 H 1 <1> 0.1999 73 H73 4.0798 -0.2315 -0.5512 H 1 <1> 0.0873 74 H74 5.9074 1.2673 -2.3145 H 1 <1> 0.2014 75 H75 6.0837 -0.2887 -1.7923 H 1 <1> 0.2014 76 H76 5.3020 -0.2541 -4.0342 H 1 <1> 0.0777 77 H77 4.0965 -0.9728 -2.9216 H 1 <1> 0.0777 78 H78 3.9041 0.7252 -3.4914 H 1 <1> 0.0777 79 H79 2.7463 1.8441 -0.5112 H 1 <1> 0.0285 80 H80 3.8349 2.5895 -1.7224 H 1 <1> 0.0285 81 H81 2.8246 1.1659 -2.1670 H 1 <1> 0.0285 82 H82 0.5638 -1.5469 1.6341 H 1 <1> 0.2100 83 H83 -4.6724 -0.2101 -0.1447 H 1 <1> 0.2103 84 H84 -1.3778 -1.0879 -4.2408 H 1 <1> 0.0777 85 H85 -3.0270 -1.7574 -4.0416 H 1 <1> 0.0777 86 H86 -2.6441 -0.1003 -3.4478 H 1 <1> 0.0777 @BOND 1 2 1 1 2 2 37 1 3 2 3 1 4 3 38 1 5 3 4 1 6 4 39 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 2 1 11 7 8 1 12 7 9 1 13 4 10 1 14 10 11 1 15 11 40 1 16 11 12 1 17 12 41 1 18 12 13 1 19 13 42 1 20 13 14 1 21 14 43 1 22 14 15 1 23 15 16 1 24 16 44 1 25 16 11 1 26 16 17 1 27 17 18 1 28 18 19 1 29 18 20 1 30 14 21 1 31 13 22 1 32 22 23 1 33 23 45 1 34 23 24 1 35 24 25 1 36 25 46 1 37 25 26 1 38 26 27 1 39 27 28 1 40 28 47 1 41 28 23 1 42 28 29 1 43 25 30 1 44 30 31 1 45 31 32 1 46 30 33 1 47 12 34 1 48 3 35 1 49 1 36 1 50 1 48 1 51 1 49 1 52 6 50 1 53 6 51 1 54 8 52 1 55 9 53 1 56 9 54 1 57 9 55 1 58 15 56 1 59 15 57 1 60 17 58 1 61 19 59 1 62 19 60 1 63 20 61 1 64 20 62 1 65 21 63 1 66 21 64 1 67 21 65 1 68 26 66 1 69 26 67 1 70 27 68 1 71 27 69 1 72 29 70 1 73 29 71 1 74 29 72 1 75 30 73 1 76 31 74 1 77 31 75 1 78 32 76 1 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-0.0141 15 C15 -1.8794 3.8004 0.2061 C.3 1 <1> -0.0600 16 C16 -3.9374 4.8486 -0.7297 C.3 1 <1> -0.0600 17 C17 -3.9927 2.2119 -1.4515 C.2 1 <1> 0.2194 18 O18 -4.0051 1.8064 -0.2903 O.2 1 <1> -0.3360 19 N19 -5.0210 1.9576 -2.2557 N.am 1 <1> -0.2849 20 C20 -6.1509 1.1515 -1.7716 C.3 1 <1> 0.1149 21 C21 -5.6827 -0.2804 -1.5164 C.3 1 <1> -0.0167 22 C22 -6.8760 -1.1402 -1.1020 C.3 1 <1> -0.0141 23 C23 -6.4049 -2.5426 -0.7995 C.2 1 <1> 0.0435 24 O24 -5.2183 -2.8165 -0.8721 O.co2 1 <1> -0.5464 25 O25 -7.2771 -3.4721 -0.4564 O.co2 1 <1> -0.5464 26 C26 -7.2465 1.1452 -2.8107 C.2 1 <1> 0.2157 27 O27 -7.0349 0.6682 -3.9245 O.2 1 <1> -0.3362 28 N28 -8.4402 1.6556 -2.5217 N.am 1 <1> -0.3113 29 C29 -1.6370 0.8590 -1.2360 C.3 1 <1> 0.0188 30 O30 2.4003 0.2063 -5.2020 O.3 1 <1> -0.3865 31 C31 5.1206 0.3119 -6.2612 C.3 1 <1> 0.0730 32 O32 6.4095 -0.3042 -6.3240 O.3 1 <1> -0.3924 33 O33 6.5072 2.4775 -2.2697 O.3 1 <1> -0.3651 34 C34 3.6481 3.6156 -0.5749 C.2 1 <1> 0.1906 35 O35 3.6488 4.6302 -1.2702 O.2 1 <1> -0.3388 36 C36 3.4168 3.7205 0.9136 C.3 1 <1> 0.0135 37 H37 4.1263 3.3489 -2.9513 H 1 <1> 0.0628 38 H38 5.4946 0.6928 -2.3172 H 1 <1> 0.0932 39 H39 4.7898 -0.3838 -4.3124 H 1 <1> 0.0647 40 H40 3.2804 2.0680 -5.3315 H 1 <1> 0.0647 41 H41 2.7971 0.6200 -2.7018 H 1 <1> 0.0647 42 H42 -6.5313 1.5791 -0.8462 H 1 <1> 0.0664 43 H43 3.8268 1.5988 -0.5727 H 1 <1> 0.1793 44 H44 0.5170 0.7074 -2.9047 H 1 <1> 0.0673 45 H45 1.0629 1.6011 -1.4391 H 1 <1> 0.0673 46 H46 -3.0184 3.3174 -2.9957 H 1 <1> 0.0668 47 H47 -1.9821 4.9673 -1.6121 H 1 <1> 0.0324 48 H48 -1.7248 4.6871 0.8385 H 1 <1> 0.0233 49 H49 -2.4960 3.0728 0.7541 H 1 <1> 0.0233 50 H50 -0.9018 3.3575 -0.0347 H 1 <1> 0.0233 51 H51 -4.4423 5.1500 -1.6593 H 1 <1> 0.0233 52 H52 -4.5661 4.1165 -0.2018 H 1 <1> 0.0233 53 H53 -3.7871 5.7374 -0.0994 H 1 <1> 0.0233 54 H54 -5.0255 2.3148 -3.1897 H 1 <1> 0.1797 55 H55 -5.2442 -0.6987 -2.4344 H 1 <1> 0.0296 56 H56 -4.9382 -0.2907 -0.7067 H 1 <1> 0.0296 57 H57 -7.3436 -0.7193 -0.1997 H 1 <1> 0.0309 58 H58 -7.6094 -1.1799 -1.9208 H 1 <1> 0.0309 59 H59 -9.1657 1.6514 -3.2099 H 1 <1> 0.1751 60 H60 -8.6122 2.0436 -1.6162 H 1 <1> 0.1751 61 H61 -0.6513 0.3797 -1.3291 H 1 <1> 0.0481 62 H62 -1.8602 1.0149 -0.1703 H 1 <1> 0.0481 63 H63 -2.3975 0.2044 -1.6866 H 1 <1> 0.0481 64 H64 2.6215 -0.0150 -6.0990 H 1 <1> 0.2100 65 H65 4.3794 -0.3669 -6.7081 H 1 <1> 0.0584 66 H66 5.1501 1.2571 -6.8229 H 1 <1> 0.0584 67 H67 6.6280 -0.4722 -7.2331 H 1 <1> 0.2095 68 H68 7.3478 2.0618 -2.4217 H 1 <1> 0.2126 69 H69 3.2708 4.7778 1.1797 H 1 <1> 0.0338 70 H70 2.5173 3.1530 1.1943 H 1 <1> 0.0338 71 H71 4.2904 3.3317 1.4573 H 1 <1> 0.0338 @BOND 1 2 1 1 2 2 37 1 3 2 3 1 4 3 38 1 5 3 4 1 6 4 5 1 7 5 39 1 8 5 6 1 9 6 40 1 10 6 7 1 11 7 41 1 12 7 2 1 13 7 8 1 14 8 9 1 15 9 10 1 16 10 11 2 17 10 12 1 18 12 13 1 19 13 14 1 20 14 15 1 21 14 16 1 22 13 17 1 23 17 18 2 24 17 19 1 25 19 20 1 26 20 42 1 27 20 21 1 28 21 22 1 29 22 23 1 30 23 24 1 31 23 25 1 32 20 26 1 33 26 27 2 34 26 28 1 35 12 29 1 36 6 30 1 37 5 31 1 38 31 32 1 39 3 33 1 40 1 34 1 41 34 35 2 42 34 36 1 43 1 43 1 44 9 44 1 45 9 45 1 46 13 46 1 47 14 47 1 48 15 48 1 49 15 49 1 50 15 50 1 51 16 51 1 52 16 52 1 53 16 53 1 54 19 54 1 55 21 55 1 56 21 56 1 57 22 57 1 58 22 58 1 59 28 59 1 60 28 60 1 61 29 61 1 62 29 62 1 63 29 63 1 64 30 64 1 65 31 65 1 66 31 66 1 67 32 67 1 68 33 68 1 69 36 69 1 70 36 70 1 71 36 71 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 48 50 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:29 2004 @MOLECULE 48 50 1 85 87 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -6.5415 -0.3772 -1.9973 N.4 1 <1> 0.2310 2 C2 -6.3654 -1.5156 -2.9104 C.3 1 <1> 0.0397 3 C3 -5.2744 -2.4590 -2.3707 C.3 1 <1> 0.1509 4 C4 -3.8652 -1.8694 -2.5660 C.3 1 <1> 0.1911 5 O5 -3.6395 -1.5228 -3.9349 O.3 1 <1> -0.3455 6 C6 -4.5499 -0.5163 -4.3855 C.3 1 <1> 0.0846 7 C7 -6.0075 -1.0088 -4.3199 C.3 1 <1> 0.1311 8 O8 -6.8962 0.0453 -4.6995 O.3 1 <1> -0.3809 9 C9 -6.2287 -2.1184 -5.3439 C.3 1 <1> -0.0285 10 O10 -2.8784 -2.8085 -2.1310 O.3 1 <1> -0.3371 11 C11 -2.1108 -2.3088 -1.0328 C.3 1 <1> 0.1325 12 C12 -0.7360 -1.8432 -1.5473 C.3 1 <1> 0.1181 13 C13 0.1774 -1.3985 -0.3898 C.3 1 <1> 0.1325 14 C14 0.3187 -2.5042 0.6728 C.3 1 <1> 0.0104 15 C15 -1.0561 -2.9699 1.1873 C.3 1 <1> 0.0381 16 C16 -1.9695 -3.4145 0.0298 C.3 1 <1> 0.0104 17 N17 -3.2943 -3.7825 0.5497 N.4 1 <1> 0.2228 18 N18 1.1361 -2.0200 1.7945 N.4 1 <1> 0.2228 19 O19 1.4662 -1.0405 -0.8955 O.3 1 <1> -0.3367 20 C20 2.0307 0.0666 -0.1880 C.3 1 <1> 0.1913 21 O21 3.3043 -0.3141 0.3391 O.3 1 <1> -0.3421 22 C22 4.1936 -0.7302 -0.7019 C.3 1 <1> 0.0901 23 C23 4.4714 0.4129 -1.6957 C.3 1 <1> -0.0207 24 C24 3.1623 0.9943 -2.2612 C.3 1 <1> -0.0143 25 C25 2.1424 1.2712 -1.1409 C.3 1 <1> 0.1194 26 N26 0.8271 1.5745 -1.7232 N.pl3 1 <1> -0.2307 27 C27 0.4619 2.8661 -1.9420 C.cat 1 <1> 0.3214 28 N28 1.2990 3.8461 -1.6570 N.pl3 1 <1> -0.2516 29 N29 -0.7659 3.1481 -2.4545 N.pl3 1 <1> -0.2516 30 C30 5.5066 -1.2266 -0.0983 C.3 1 <1> 0.0838 31 N31 5.2374 -2.3660 0.7906 N.pl3 1 <1> -0.2358 32 C32 6.2576 -2.9521 1.4728 C.cat 1 <1> 0.3212 33 N33 7.4863 -2.4853 1.3521 N.pl3 1 <1> -0.2516 34 N34 6.0117 -4.0192 2.2793 N.pl3 1 <1> -0.2516 35 O35 -0.9183 -0.7482 -2.4487 O.3 1 <1> -0.3862 36 O36 -5.3575 -3.7123 -3.0541 O.3 1 <1> -0.3812 37 C37 -7.9025 -0.4000 -1.4423 C.3 1 <1> -0.0444 38 H38 -7.3237 -2.0303 -2.9329 H 1 <1> 0.0907 39 H39 -5.4450 -2.6324 -1.3102 H 1 <1> 0.0703 40 H40 -3.7388 -0.9921 -1.9350 H 1 <1> 0.0939 41 H41 -2.6355 -1.4606 -0.5981 H 1 <1> 0.0681 42 H42 -0.2598 -2.6610 -2.0841 H 1 <1> 0.0649 43 H43 -0.2165 -0.4931 0.0669 H 1 <1> 0.0681 44 H44 0.8656 -3.3489 0.2590 H 1 <1> 0.0878 45 H45 -1.5755 -4.3200 -0.4269 H 1 <1> 0.0878 46 H46 1.3659 0.3224 0.6344 H 1 <1> 0.0943 47 H47 3.7747 -1.5855 -1.2279 H 1 <1> 0.0626 48 H48 2.4338 2.1594 -0.5843 H 1 <1> 0.0714 49 H49 -5.8793 -0.4408 -1.2400 H 1 <1> 0.2015 50 H50 -6.4081 0.4870 -2.4987 H 1 <1> 0.2015 51 H51 -4.4549 0.3738 -3.7463 H 1 <1> 0.0591 52 H52 -4.3180 -0.2555 -5.4286 H 1 <1> 0.0591 53 H53 -6.6638 0.3475 -5.5697 H 1 <1> 0.2105 54 H54 -5.9687 -1.7402 -6.3436 H 1 <1> 0.0260 55 H55 -5.5861 -2.9796 -5.1086 H 1 <1> 0.0260 56 H56 -7.2846 -2.4265 -5.3410 H 1 <1> 0.0260 57 H57 -0.9201 -3.8223 1.8690 H 1 <1> 0.0377 58 H58 -1.5467 -2.1403 1.7174 H 1 <1> 0.0377 59 H59 -3.1854 -4.5060 1.2430 H 1 <1> 0.1998 60 H60 -3.7304 -2.9809 0.9777 H 1 <1> 0.1998 61 H61 -3.8730 -4.1298 -0.1989 H 1 <1> 0.1998 62 H62 2.0314 -1.7192 1.4423 H 1 <1> 0.1998 63 H63 0.6799 -1.2397 2.2405 H 1 <1> 0.1998 64 H64 1.2784 -2.7621 2.4616 H 1 <1> 0.1998 65 H65 5.0160 1.2186 -1.1818 H 1 <1> 0.0292 66 H66 5.0719 0.0296 -2.5338 H 1 <1> 0.0292 67 H67 3.3770 1.9415 -2.7776 H 1 <1> 0.0299 68 H68 2.7183 0.2755 -2.9655 H 1 <1> 0.0299 69 H69 0.1822 0.8088 -1.9655 H 1 <1> 0.2432 70 H70 1.0223 4.8243 -1.8227 H 1 <1> 0.2394 71 H71 2.2289 3.6326 -1.2689 H 1 <1> 0.2394 72 H72 -1.4191 2.3834 -2.6769 H 1 <1> 0.2394 73 H73 -1.0425 4.1263 -2.6202 H 1 <1> 0.2394 74 H74 6.1857 -1.5530 -0.8997 H 1 <1> 0.0652 75 H75 5.9760 -0.4219 0.4866 H 1 <1> 0.0652 76 H76 4.2762 -2.7205 0.8968 H 1 <1> 0.2428 77 H77 8.2589 -2.9292 1.8688 H 1 <1> 0.2394 78 H78 7.6725 -1.6772 0.7413 H 1 <1> 0.2394 79 H79 5.0529 -4.3834 2.3735 H 1 <1> 0.2394 80 H80 6.7843 -4.4631 2.7959 H 1 <1> 0.2394 81 H81 -1.4819 -1.0250 -3.1616 H 1 <1> 0.2100 82 H82 -6.2275 -4.0740 -2.9322 H 1 <1> 0.2103 83 H83 -8.0257 0.4545 -0.7607 H 1 <1> 0.0777 84 H84 -8.6401 -0.3196 -2.2543 H 1 <1> 0.0777 85 H85 -8.0630 -1.3321 -0.8807 H 1 <1> 0.0777 @BOND 1 2 1 1 2 2 38 1 3 2 3 1 4 3 39 1 5 3 4 1 6 4 40 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 2 1 11 7 8 1 12 7 9 1 13 4 10 1 14 10 11 1 15 11 41 1 16 11 12 1 17 12 42 1 18 12 13 1 19 13 43 1 20 13 14 1 21 14 44 1 22 14 15 1 23 15 16 1 24 16 45 1 25 16 11 1 26 16 17 1 27 14 18 1 28 13 19 1 29 19 20 1 30 20 46 1 31 20 21 1 32 21 22 1 33 22 47 1 34 22 23 1 35 23 24 1 36 24 25 1 37 25 48 1 38 25 20 1 39 25 26 1 40 26 27 1 41 27 28 1 42 27 29 1 43 22 30 1 44 30 31 1 45 31 32 1 46 32 33 1 47 32 34 1 48 12 35 1 49 3 36 1 50 1 37 1 51 1 49 1 52 1 50 1 53 6 51 1 54 6 52 1 55 8 53 1 56 9 54 1 57 9 55 1 58 9 56 1 59 15 57 1 60 15 58 1 61 17 59 1 62 17 60 1 63 17 61 1 64 18 62 1 65 18 63 1 66 18 64 1 67 23 65 1 68 23 66 1 69 24 67 1 70 24 68 1 71 26 69 1 72 28 70 1 73 28 71 1 74 29 72 1 75 29 73 1 76 30 74 1 77 30 75 1 78 31 76 1 79 33 77 1 80 33 78 1 81 34 79 1 82 34 80 1 83 35 81 1 84 36 82 1 85 37 83 1 86 37 84 1 87 37 85 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 28 27 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:29 2004 @MOLECULE 28 27 1 37 36 1 0 0 SMALL GASTEIGER @ATOM 1 H1 10.4569 0.1951 -0.4847 H 1 <1> 0.0590 2 H2 10.3746 0.3679 1.3065 H 1 <1> 0.0590 3 H3 12.1594 -1.3418 1.5503 H 1 <1> 0.0340 4 H4 12.2452 -1.5045 -0.2416 H 1 <1> 0.0340 5 H5 12.8295 0.9146 -0.4146 H 1 <1> 0.0814 6 H6 12.7934 1.0377 1.3822 H 1 <1> 0.0814 7 H7 14.5206 -0.5914 1.4633 H 1 <1> 0.2013 8 H8 14.5413 -0.7393 -0.1806 H 1 <1> 0.2013 9 H9 15.0879 1.5916 -0.4260 H 1 <1> 0.0814 10 H10 15.1516 1.6838 1.3719 H 1 <1> 0.0814 11 H11 16.9472 -0.0146 1.4080 H 1 <1> 0.0340 12 S12 8.1775 -0.9915 0.4293 S.o2 1 <1> 0.0653 13 O13 7.9599 -0.3673 -0.8387 O.2 1 <1> -0.1696 14 O14 7.8747 -0.0644 1.4752 O.2 1 <1> -0.1696 15 O15 9.6835 -1.4380 0.5432 O.3 1 <1> -0.2213 16 C16 10.5788 -0.3249 0.4769 C.3 1 <1> 0.0875 17 C17 12.0191 -0.8222 0.5910 C.3 1 <1> 0.0136 18 C18 12.9753 0.3680 0.5287 C.3 1 <1> -0.0315 19 N19 14.3626 -0.1142 0.5896 N.4 1 <1> 0.2271 20 C20 15.2830 1.0283 0.4984 C.3 1 <1> -0.0315 21 C21 16.7240 0.5208 0.4734 C.3 1 <1> 0.0136 22 C22 17.6793 1.7061 0.3423 C.3 1 <1> 0.0875 23 O23 19.0275 1.2305 0.3110 O.3 1 <1> -0.2213 24 S24 20.0655 2.4077 0.1782 S.o2 1 <1> 0.0653 25 O25 19.9614 3.2657 1.3175 O.2 1 <1> -0.1696 26 O26 19.7887 3.1556 -1.0087 O.2 1 <1> -0.1696 27 C27 21.7404 1.7277 0.0861 C.3 1 <1> 0.0929 28 C28 7.1051 -2.4419 0.5797 C.3 1 <1> 0.0929 29 H29 16.8685 -0.1496 -0.3866 H 1 <1> 0.0340 30 H30 17.4722 2.2507 -0.5907 H 1 <1> 0.0590 31 H31 17.5591 2.3791 1.2040 H 1 <1> 0.0590 32 H32 22.4585 2.5558 -0.0064 H 1 <1> 0.0563 33 H33 21.9652 1.1592 1.0005 H 1 <1> 0.0563 34 H34 21.8321 1.0742 -0.7939 H 1 <1> 0.0563 35 H35 6.0559 -2.1214 0.4991 H 1 <1> 0.0563 36 H36 7.3245 -3.1560 -0.2277 H 1 <1> 0.0563 37 H37 7.2588 -2.9223 1.5572 H 1 <1> 0.0563 @BOND 1 16 1 1 2 16 2 1 3 17 3 1 4 17 4 1 5 18 5 1 6 18 6 1 7 19 7 1 8 19 8 1 9 20 9 1 10 20 10 1 11 21 11 1 12 12 13 2 13 12 14 2 14 12 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 19 20 1 20 20 21 1 21 21 22 1 22 22 23 1 23 23 24 1 24 24 25 2 25 24 26 2 26 24 27 1 27 12 28 1 28 21 29 1 29 22 30 1 30 22 31 1 31 27 32 1 32 27 33 1 33 27 34 1 34 28 35 1 35 28 36 1 36 28 37 1 @SUBSTRUCTURE 1 **** 12 TEMP 0 **** **** 0 ROOT # Name: 31 33 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:29 2004 @MOLECULE 31 33 1 67 69 1 0 0 SMALL GASTEIGER @ATOM 1 C1 5.3008 3.3235 0.9841 C.3 1 <1> -0.0384 2 C2 3.6932 2.9463 0.5026 C.2 1 <1> -0.0343 3 C3 3.4302 2.6443 -0.7761 C.2 1 <1> -0.0043 4 C4 2.0470 2.3197 -1.1904 C.ar 1 <1> -0.0099 5 C5 1.5833 1.0012 -1.1097 C.ar 1 <1> -0.0450 6 C6 0.2748 0.6941 -1.5016 C.ar 1 <1> -0.0278 7 C7 -0.5700 1.7055 -1.9742 C.ar 1 <1> 0.0687 8 C8 -0.1063 3.0240 -2.0549 C.ar 1 <1> -0.0278 9 C9 1.2022 3.3311 -1.6630 C.ar 1 <1> -0.0450 10 O10 -1.8504 1.4050 -2.3577 O.3 1 <1> -0.3547 11 C11 -2.2845 0.0474 -2.2429 C.3 1 <1> 0.0827 12 C12 -3.7314 -0.0669 -2.7207 C.3 1 <1> -0.0105 13 N13 -4.2536 -1.4000 -2.3874 N.4 1 <1> 0.2366 14 C14 -5.4968 -1.6401 -3.1343 C.3 1 <1> -0.0321 15 C15 -6.4744 -0.4941 -2.8778 C.3 1 <1> -0.0153 16 C16 -7.7974 -0.7875 -3.5794 C.3 1 <1> -0.0605 17 C17 -3.2595 -2.4204 -2.7497 C.3 1 <1> -0.0321 18 C18 -3.8936 -3.8071 -2.6505 C.3 1 <1> -0.0153 19 C19 -2.7960 -4.8665 -2.6088 C.3 1 <1> -0.0605 20 C20 4.5230 2.6354 -1.7742 C.ar 1 <1> -0.0163 21 C21 5.2152 1.4487 -2.0437 C.ar 1 <1> -0.0539 22 C22 6.2489 1.4403 -2.9879 C.ar 1 <1> -0.0612 23 C23 6.5904 2.6185 -3.6625 C.ar 1 <1> -0.0617 24 C24 5.8982 3.8052 -3.3929 C.ar 1 <1> -0.0612 25 C25 4.8645 3.8137 -2.4488 C.ar 1 <1> -0.0539 26 C26 2.6005 2.9552 1.5007 C.ar 1 <1> -0.0214 27 C27 2.3174 1.7999 2.2391 C.ar 1 <1> -0.0543 28 C28 1.2836 1.8083 3.1832 C.ar 1 <1> -0.0612 29 C29 0.5330 2.9720 3.3890 C.ar 1 <1> -0.0617 30 C30 0.8161 4.1273 2.6506 C.ar 1 <1> -0.0612 31 C31 1.8498 4.1189 1.7065 C.ar 1 <1> -0.0543 32 H32 5.9610 3.2631 0.1063 H 1 <1> 0.0278 33 H33 5.3404 4.3441 1.3925 H 1 <1> 0.0278 34 H34 5.6445 2.6031 1.7410 H 1 <1> 0.0278 35 H35 2.2374 0.2181 -0.7438 H 1 <1> 0.0661 36 H36 -0.0842 -0.3268 -1.4391 H 1 <1> 0.0677 37 H37 -0.7604 3.8071 -2.4208 H 1 <1> 0.0677 38 H38 1.5612 4.3520 -1.7255 H 1 <1> 0.0661 39 H39 -1.6514 -0.6007 -2.8667 H 1 <1> 0.0580 40 H40 -2.2301 -0.2740 -1.1924 H 1 <1> 0.0580 41 H41 -4.3503 0.6930 -2.2212 H 1 <1> 0.0834 42 H42 -3.7761 0.0705 -3.8111 H 1 <1> 0.0834 43 H43 -4.4323 -1.4597 -1.3972 H 1 <1> 0.2034 44 H44 -5.2810 -1.6895 -4.2118 H 1 <1> 0.0814 45 H45 -5.9567 -2.5818 -2.8003 H 1 <1> 0.0814 46 H46 -6.6584 -0.3954 -1.7978 H 1 <1> 0.0314 47 H47 -6.0612 0.4447 -3.2752 H 1 <1> 0.0314 48 H48 -8.4949 0.0417 -3.3898 H 1 <1> 0.0232 49 H49 -7.6350 -0.8782 -4.6635 H 1 <1> 0.0232 50 H50 -8.2322 -1.7182 -3.1862 H 1 <1> 0.0232 51 H51 -2.9179 -2.2582 -3.7826 H 1 <1> 0.0814 52 H52 -2.4044 -2.3698 -2.0596 H 1 <1> 0.0814 53 H53 -4.4924 -3.8785 -1.7306 H 1 <1> 0.0314 54 H54 -4.5312 -3.9894 -3.5281 H 1 <1> 0.0314 55 H55 -3.2607 -5.8610 -2.5374 H 1 <1> 0.0232 56 H56 -2.1929 -4.8181 -3.5274 H 1 <1> 0.0232 57 H57 -2.1541 -4.7072 -1.7299 H 1 <1> 0.0232 58 H58 4.9508 0.5364 -1.5213 H 1 <1> 0.0624 59 H59 6.7848 0.5215 -3.1966 H 1 <1> 0.0618 60 H60 7.3907 2.6120 -4.3936 H 1 <1> 0.0618 61 H61 6.1627 4.7175 -3.9152 H 1 <1> 0.0618 62 H62 4.3286 4.7325 -2.2401 H 1 <1> 0.0624 63 H63 2.8986 0.8989 2.0798 H 1 <1> 0.0624 64 H64 1.0644 0.9137 3.7548 H 1 <1> 0.0618 65 H65 -0.2674 2.9785 4.1201 H 1 <1> 0.0618 66 H66 0.2349 5.0283 2.8099 H 1 <1> 0.0618 67 H67 2.0690 5.0134 1.1348 H 1 <1> 0.0624 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 4 ar 10 7 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 13 17 1 18 17 18 1 19 18 19 1 20 3 20 1 21 20 21 ar 22 21 22 ar 23 22 23 ar 24 23 24 ar 25 24 25 ar 26 25 20 ar 27 2 26 1 28 26 27 ar 29 27 28 ar 30 28 29 ar 31 29 30 ar 32 30 31 ar 33 31 26 ar 34 1 32 1 35 1 33 1 36 1 34 1 37 5 35 1 38 6 36 1 39 8 37 1 40 9 38 1 41 11 39 1 42 11 40 1 43 12 41 1 44 12 42 1 45 13 43 1 46 14 44 1 47 14 45 1 48 15 46 1 49 15 47 1 50 16 48 1 51 16 49 1 52 16 50 1 53 17 51 1 54 17 52 1 55 18 53 1 56 18 54 1 57 19 55 1 58 19 56 1 59 19 57 1 60 21 58 1 61 22 59 1 62 23 60 1 63 24 61 1 64 25 62 1 65 27 63 1 66 28 64 1 67 29 65 1 68 30 66 1 69 31 67 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 51 53 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:29 2004 @MOLECULE 51 53 1 78 80 1 0 0 SMALL GASTEIGER @ATOM 1 N1 4.9843 3.6581 2.7772 N.4 1 <1> 0.2246 2 C2 5.6949 3.3926 1.5181 C.3 1 <1> 0.0360 3 C3 4.7033 3.4199 0.3401 C.3 1 <1> 0.1506 4 C4 3.8469 2.1402 0.3175 C.3 1 <1> 0.1915 5 O5 4.6564 0.9614 0.3092 O.3 1 <1> -0.3403 6 C6 5.4541 0.8693 1.4925 C.3 1 <1> 0.1159 7 C7 6.4391 2.0474 1.6092 C.3 1 <1> 0.1283 8 O8 7.3958 1.9668 0.5495 O.3 1 <1> -0.3834 9 C9 4.5529 0.8199 2.7254 C.3 1 <1> 0.0731 10 O10 5.2970 0.3213 3.8401 O.3 1 <1> -0.3924 11 O11 2.9875 2.1492 -0.8254 O.3 1 <1> -0.3371 12 C12 1.6071 2.0819 -0.4582 C.3 1 <1> 0.1325 13 C13 1.1903 0.6053 -0.3263 C.3 1 <1> 0.1181 14 C14 -0.3170 0.4687 -0.0419 C.3 1 <1> 0.1325 15 C15 -1.1591 1.1988 -1.1047 C.3 1 <1> 0.0104 16 C16 -0.7423 2.6755 -1.2365 C.3 1 <1> 0.0381 17 C17 0.7650 2.8120 -1.5209 C.3 1 <1> 0.0104 18 N18 1.1396 4.2327 -1.5683 N.4 1 <1> 0.2228 19 N19 -2.5858 1.1092 -0.7623 N.4 1 <1> 0.2228 20 O20 -0.6696 -0.9171 -0.0342 O.3 1 <1> -0.3372 21 C21 -1.3142 -1.2991 1.1839 C.3 1 <1> 0.1886 22 O22 -2.5939 -1.8704 0.8996 O.3 1 <1> -0.3399 23 C23 -3.3095 -2.1685 2.1013 C.3 1 <1> 0.1182 24 C24 -2.5716 -3.2121 2.9604 C.3 1 <1> 0.1125 25 C25 -1.1268 -2.7618 3.2456 C.3 1 <1> 0.1141 26 C26 -0.4166 -2.2732 1.9694 C.3 1 <1> 0.1341 27 O27 -0.1085 -3.3988 1.1429 O.3 1 <1> -0.3841 28 O28 -1.1466 -1.7025 4.2061 O.3 1 <1> -0.3864 29 O29 -2.5458 -4.4607 2.2638 O.3 1 <1> -0.3865 30 C30 -3.5271 -0.8895 2.9086 C.3 1 <1> 0.0864 31 N31 -4.8914 -0.8818 3.4560 N.pl3 1 <1> -0.2357 32 C32 -5.2653 0.0849 4.3365 C.cat 1 <1> 0.3212 33 N33 -4.4058 1.0209 4.6933 N.pl3 1 <1> -0.2516 34 N34 -6.5249 0.0871 4.8494 N.pl3 1 <1> -0.2516 35 O35 1.9261 0.0034 0.7420 O.3 1 <1> -0.3862 36 O36 5.4326 3.5191 -0.8859 O.3 1 <1> -0.3812 37 H37 6.4106 4.2061 1.4191 H 1 <1> 0.0904 38 H38 4.0512 4.2849 0.4417 H 1 <1> 0.0702 39 H39 3.1794 2.1255 1.1765 H 1 <1> 0.0939 40 H40 5.9995 -0.0721 1.4996 H 1 <1> 0.0648 41 H41 6.9553 1.9884 2.5651 H 1 <1> 0.0678 42 H42 1.4774 2.5768 0.5021 H 1 <1> 0.0681 43 H43 1.4281 0.0831 -1.2507 H 1 <1> 0.0649 44 H44 -0.5352 0.8893 0.9375 H 1 <1> 0.0681 45 H45 -1.0594 0.6979 -2.0654 H 1 <1> 0.0878 46 H46 0.9932 2.4189 -2.5095 H 1 <1> 0.0878 47 H47 -1.4370 -0.3745 1.7440 H 1 <1> 0.0938 48 H48 -4.3079 -2.5266 1.8592 H 1 <1> 0.0653 49 H49 -3.0999 -3.3372 3.9032 H 1 <1> 0.0647 50 H50 -0.5696 -3.5958 3.6671 H 1 <1> 0.0648 51 H51 0.5057 -1.7663 2.2452 H 1 <1> 0.0671 52 H52 4.5027 4.5405 2.7025 H 1 <1> 0.1999 53 H53 4.3096 2.9297 2.9513 H 1 <1> 0.1999 54 H54 5.6420 3.7067 3.5395 H 1 <1> 0.1999 55 H55 7.8532 1.1362 0.6082 H 1 <1> 0.2102 56 H56 4.1902 1.8308 2.9630 H 1 <1> 0.0584 57 H57 3.7008 0.1501 2.5380 H 1 <1> 0.0584 58 H58 4.7307 0.2934 4.6024 H 1 <1> 0.2095 59 H59 -1.2954 3.1372 -2.0677 H 1 <1> 0.0377 60 H60 -0.9673 3.2026 -0.2976 H 1 <1> 0.0377 61 H61 0.5807 4.6963 -2.2674 H 1 <1> 0.1998 62 H62 0.9688 4.6633 -0.6731 H 1 <1> 0.1998 63 H63 2.1131 4.3235 -1.8132 H 1 <1> 0.1998 64 H64 -2.8431 0.1381 -0.6796 H 1 <1> 0.1998 65 H65 -2.7578 1.5703 0.1174 H 1 <1> 0.1998 66 H66 -3.1408 1.5351 -1.4879 H 1 <1> 0.1998 67 H67 0.4451 -3.9978 1.6299 H 1 <1> 0.2101 68 H68 -1.5850 -2.0060 4.9923 H 1 <1> 0.2100 69 H69 -3.4381 -4.7360 2.0892 H 1 <1> 0.2100 70 H70 -2.8093 -0.8471 3.7410 H 1 <1> 0.0653 71 H71 -3.3995 -0.0116 2.2582 H 1 <1> 0.0653 72 H72 -5.5641 -1.6085 3.1727 H 1 <1> 0.2428 73 H73 -4.6890 1.7530 5.3602 H 1 <1> 0.2394 74 H74 -3.4518 1.0192 4.3049 H 1 <1> 0.2394 75 H75 -7.1956 -0.6433 4.5710 H 1 <1> 0.2394 76 H76 -6.8081 0.8192 5.5163 H 1 <1> 0.2394 77 H77 2.8554 0.0890 0.5642 H 1 <1> 0.2100 78 H78 5.9598 4.3092 -0.8691 H 1 <1> 0.2103 @BOND 1 1 2 1 2 2 37 1 3 2 3 1 4 3 38 1 5 3 4 1 6 4 39 1 7 4 5 1 8 5 6 1 9 6 40 1 10 6 7 1 11 7 41 1 12 7 2 1 13 7 8 1 14 6 9 1 15 9 10 1 16 4 11 1 17 11 12 1 18 12 42 1 19 12 13 1 20 13 43 1 21 13 14 1 22 14 44 1 23 14 15 1 24 15 45 1 25 15 16 1 26 16 17 1 27 17 46 1 28 17 12 1 29 17 18 1 30 15 19 1 31 14 20 1 32 20 21 1 33 21 47 1 34 21 22 1 35 22 23 1 36 23 48 1 37 23 24 1 38 24 49 1 39 24 25 1 40 25 50 1 41 25 26 1 42 26 51 1 43 26 21 1 44 26 27 1 45 25 28 1 46 24 29 1 47 23 30 1 48 30 31 1 49 31 32 1 50 32 33 1 51 32 34 1 52 13 35 1 53 3 36 1 54 1 52 1 55 1 53 1 56 1 54 1 57 8 55 1 58 9 56 1 59 9 57 1 60 10 58 1 61 16 59 1 62 16 60 1 63 18 61 1 64 18 62 1 65 18 63 1 66 19 64 1 67 19 65 1 68 19 66 1 69 27 67 1 70 28 68 1 71 29 69 1 72 30 70 1 73 30 71 1 74 31 72 1 75 33 73 1 76 33 74 1 77 34 75 1 78 34 76 1 79 35 77 1 80 36 78 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 45 47 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:29 2004 @MOLECULE 45 47 1 80 82 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -5.3178 -0.4235 -1.9197 N.4 1 <1> 0.2310 2 C2 -5.2000 -1.6555 -2.7129 C.3 1 <1> 0.0397 3 C3 -4.2161 -2.6262 -2.0337 C.3 1 <1> 0.1509 4 C4 -2.7553 -2.1728 -2.2122 C.3 1 <1> 0.1911 5 O5 -2.4435 -1.9796 -3.5944 O.3 1 <1> -0.3455 6 C6 -3.2460 -0.9521 -4.1818 C.3 1 <1> 0.0846 7 C7 -4.7414 -1.3179 -4.1438 C.3 1 <1> 0.1311 8 O8 -5.5212 -0.2380 -4.6639 O.3 1 <1> -0.3809 9 C9 -5.0119 -2.5003 -5.0697 C.3 1 <1> -0.0285 10 O10 -1.8704 -3.1411 -1.6428 O.3 1 <1> -0.3371 11 C11 -1.0737 -2.5866 -0.5926 C.3 1 <1> 0.1325 12 C12 0.2272 -2.0195 -1.1905 C.3 1 <1> 0.1181 13 C13 1.1768 -1.5090 -0.0908 C.3 1 <1> 0.1325 14 C14 1.4670 -2.6020 0.9545 C.3 1 <1> 0.0104 15 C15 0.1661 -3.1691 1.5524 C.3 1 <1> 0.0381 16 C16 -0.7835 -3.6796 0.4527 C.3 1 <1> 0.0104 17 N17 -2.0416 -4.1457 1.0533 N.4 1 <1> 0.2228 18 N18 2.3159 -2.0592 2.0249 N.4 1 <1> 0.2228 19 O19 2.4007 -1.0556 -0.6751 O.3 1 <1> -0.3367 20 C20 2.9697 0.0359 0.0527 C.3 1 <1> 0.1914 21 O21 4.2777 -0.3300 0.5000 O.3 1 <1> -0.3397 22 C22 5.1250 -0.6749 -0.6004 C.3 1 <1> 0.1014 23 C23 5.3224 0.5174 -1.5546 C.3 1 <1> -0.0184 24 C24 3.9716 1.0844 -2.0296 C.3 1 <1> -0.0142 25 C25 3.0015 1.2831 -0.8500 C.3 1 <1> 0.1194 26 N26 1.6513 1.5730 -1.3538 N.pl3 1 <1> -0.2307 27 C27 1.3069 2.8471 -1.6819 C.cat 1 <1> 0.3214 28 N28 2.1896 3.8211 -1.5617 N.pl3 1 <1> -0.2516 29 N29 0.0531 3.1176 -2.1339 N.pl3 1 <1> -0.2516 30 C30 6.4793 -1.1586 -0.0837 C.3 1 <1> -0.0084 31 N31 6.2845 -2.3382 0.7715 N.4 1 <1> 0.2204 32 O32 -0.0928 -0.9403 -2.0725 O.3 1 <1> -0.3862 33 O33 -4.3757 -3.9292 -2.6008 O.3 1 <1> -0.3812 34 C34 -6.6986 -0.2828 -1.4353 C.3 1 <1> -0.0444 35 H35 -6.1965 -2.0917 -2.7353 H 1 <1> 0.0907 36 H36 -4.4454 -2.6818 -0.9716 H 1 <1> 0.0703 37 H37 -2.5821 -1.2514 -1.6601 H 1 <1> 0.0939 38 H38 -1.6313 -1.7802 -0.1209 H 1 <1> 0.0681 39 H39 0.7277 -2.7991 -1.7610 H 1 <1> 0.0649 40 H40 0.7465 -0.6358 0.3950 H 1 <1> 0.0681 41 H41 2.0477 -3.4032 0.5022 H 1 <1> 0.0878 42 H42 -0.3532 -4.5528 -0.0331 H 1 <1> 0.0878 43 H43 2.3400 0.2367 0.9169 H 1 <1> 0.0943 44 H44 4.7036 -1.5186 -1.1429 H 1 <1> 0.0650 45 H45 3.2963 2.1547 -0.2693 H 1 <1> 0.0714 46 H46 -4.6968 -0.4667 -1.1269 H 1 <1> 0.2015 47 H47 -5.0899 0.3745 -2.4918 H 1 <1> 0.2015 48 H48 -3.1034 -0.0147 -3.6243 H 1 <1> 0.0591 49 H49 -2.9490 -0.8130 -5.2317 H 1 <1> 0.0591 50 H50 -5.2276 -0.0411 -5.5457 H 1 <1> 0.2105 51 H51 -4.6790 -2.2428 -6.0860 H 1 <1> 0.0260 52 H52 -4.4547 -3.3832 -4.7233 H 1 <1> 0.0260 53 H53 -6.0892 -2.7213 -5.0910 H 1 <1> 0.0260 54 H54 0.4080 -4.0096 2.2195 H 1 <1> 0.0377 55 H55 -0.3500 -2.3787 2.1170 H 1 <1> 0.0377 56 H56 -1.8354 -4.8597 1.7343 H 1 <1> 0.1998 57 H57 -2.5080 -3.3791 1.5125 H 1 <1> 0.1998 58 H58 -2.6393 -4.5345 0.3408 H 1 <1> 0.1998 59 H59 3.1622 -1.6923 1.6184 H 1 <1> 0.1998 60 H60 1.8323 -1.3153 2.5032 H 1 <1> 0.1998 61 H61 2.5550 -2.7892 2.6776 H 1 <1> 0.1998 62 H62 5.8700 1.3157 -1.0323 H 1 <1> 0.0293 63 H63 5.8906 0.1881 -2.4370 H 1 <1> 0.0293 64 H64 4.1348 2.0588 -2.5132 H 1 <1> 0.0299 65 H65 3.5126 0.3840 -2.7428 H 1 <1> 0.0299 66 H66 0.9660 0.8112 -1.4583 H 1 <1> 0.2432 67 H67 1.9288 4.7861 -1.8102 H 1 <1> 0.2394 68 H68 3.1392 3.6162 -1.2194 H 1 <1> 0.2394 69 H69 -0.6357 2.3575 -2.2277 H 1 <1> 0.2394 70 H70 -0.2077 4.0825 -2.3825 H 1 <1> 0.2394 71 H71 7.1244 -1.4354 -0.9305 H 1 <1> 0.0839 72 H72 6.9578 -0.3647 0.5084 H 1 <1> 0.0839 73 H73 7.1816 -2.6512 1.1082 H 1 <1> 0.1995 74 H74 5.7033 -2.0992 1.5596 H 1 <1> 0.1995 75 H75 5.8559 -3.0804 0.2410 H 1 <1> 0.1995 76 H76 -0.6785 -1.2577 -2.7498 H 1 <1> 0.2100 77 H77 -5.2774 -4.2066 -2.4895 H 1 <1> 0.2103 78 H78 -6.7780 0.6408 -0.8432 H 1 <1> 0.0777 79 H79 -7.3909 -0.2223 -2.2879 H 1 <1> 0.0777 80 H80 -6.9619 -1.1402 -0.7985 H 1 <1> 0.0777 @BOND 1 2 1 1 2 2 35 1 3 2 3 1 4 3 36 1 5 3 4 1 6 4 37 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 2 1 11 7 8 1 12 7 9 1 13 4 10 1 14 10 11 1 15 11 38 1 16 11 12 1 17 12 39 1 18 12 13 1 19 13 40 1 20 13 14 1 21 14 41 1 22 14 15 1 23 15 16 1 24 16 42 1 25 16 11 1 26 16 17 1 27 14 18 1 28 13 19 1 29 19 20 1 30 20 43 1 31 20 21 1 32 21 22 1 33 22 44 1 34 22 23 1 35 23 24 1 36 24 25 1 37 25 45 1 38 25 20 1 39 25 26 1 40 26 27 1 41 27 28 1 42 27 29 1 43 22 30 1 44 30 31 1 45 12 32 1 46 3 33 1 47 1 34 1 48 1 46 1 49 1 47 1 50 6 48 1 51 6 49 1 52 8 50 1 53 9 51 1 54 9 52 1 55 9 53 1 56 15 54 1 57 15 55 1 58 17 56 1 59 17 57 1 60 17 58 1 61 18 59 1 62 18 60 1 63 18 61 1 64 23 62 1 65 23 63 1 66 24 64 1 67 24 65 1 68 26 66 1 69 28 67 1 70 28 68 1 71 29 69 1 72 29 70 1 73 30 71 1 74 30 72 1 75 31 73 1 76 31 74 1 77 31 75 1 78 32 76 1 79 33 77 1 80 34 78 1 81 34 79 1 82 34 80 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 46 48 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:29 2004 @MOLECULE 46 48 1 83 85 1 0 0 SMALL GASTEIGER @ATOM 1 N1 4.5434 2.4880 0.1225 N.4 1 <1> 0.2310 2 C2 5.5836 1.4521 0.1992 C.3 1 <1> 0.0397 3 C3 5.4682 0.5007 -1.0063 C.3 1 <1> 0.1509 4 C4 4.2697 -0.4558 -0.8633 C.3 1 <1> 0.1911 5 O5 4.3281 -1.1697 0.3744 O.3 1 <1> -0.3455 6 C6 4.2618 -0.2895 1.4994 C.3 1 <1> 0.0846 7 C7 5.4590 0.6788 1.5252 C.3 1 <1> 0.1311 8 O8 5.3213 1.5960 2.6136 O.3 1 <1> -0.3809 9 C9 6.7465 -0.0924 1.8010 C.3 1 <1> -0.0285 10 O10 4.2464 -1.3764 -1.9573 O.3 1 <1> -0.3371 11 C11 3.0285 -1.2927 -2.7021 C.3 1 <1> 0.1325 12 C12 2.0103 -2.2906 -2.1199 C.3 1 <1> 0.1181 13 C13 0.7159 -2.3253 -2.9536 C.3 1 <1> 0.1326 14 C14 1.0088 -2.6201 -4.4364 C.3 1 <1> 0.0104 15 C15 2.0271 -1.6222 -5.0186 C.3 1 <1> 0.0381 16 C16 3.3214 -1.5875 -4.1850 C.3 1 <1> 0.0104 17 N17 4.2391 -0.5744 -4.7258 N.4 1 <1> 0.2228 18 N18 -0.2386 -2.5738 -5.2127 N.4 1 <1> 0.2228 19 O19 -0.1492 -3.3391 -2.4353 O.3 1 <1> -0.3348 20 C20 -1.3968 -2.8017 -1.9885 C.3 1 <1> 0.2033 21 O21 -2.4749 -3.4239 -2.6915 O.3 1 <1> -0.3400 22 C22 -3.7309 -2.8326 -2.3442 C.3 1 <1> 0.0928 23 C23 -4.0429 -3.0117 -0.8468 C.3 1 <1> -0.0182 24 C24 -2.8971 -2.4766 0.0321 C.3 1 <1> -0.0026 25 C25 -1.5289 -2.9795 -0.4645 C.3 1 <1> 0.0279 26 N26 -1.3543 -4.3946 -0.1072 N.4 1 <1> 0.2243 27 C27 -3.7239 -1.3469 -2.7010 C.3 1 <1> 0.0920 28 N28 -5.1026 -0.8369 -2.7028 N.pl3 1 <1> -0.2333 29 C29 -5.4402 0.2133 -1.9074 C.cat 1 <1> 0.3213 30 N30 -4.5248 0.7890 -1.1505 N.pl3 1 <1> -0.2516 31 N31 -6.7210 0.6705 -1.8920 N.pl3 1 <1> -0.2516 32 C32 -3.1102 -1.1591 -4.0855 C.3 1 <1> -0.0311 33 O33 1.6945 -1.9101 -0.7781 O.3 1 <1> -0.3862 34 O34 6.6702 -0.2662 -1.1156 O.3 1 <1> -0.3812 35 C35 5.1757 3.8081 -0.0134 C.3 1 <1> -0.0444 36 H36 6.5337 1.9810 0.1654 H 1 <1> 0.0907 37 H37 5.3499 1.0879 -1.9145 H 1 <1> 0.0703 38 H38 3.3385 0.1035 -0.9260 H 1 <1> 0.0939 39 H39 2.6324 -0.2835 -2.6100 H 1 <1> 0.0681 40 H40 2.4525 -3.2845 -2.1054 H 1 <1> 0.0649 41 H41 0.2133 -1.3637 -2.8731 H 1 <1> 0.0681 42 H42 1.3810 -3.6365 -4.5462 H 1 <1> 0.0878 43 H43 3.8482 -2.5349 -4.2779 H 1 <1> 0.0878 44 H44 -1.3550 -1.7430 -2.2359 H 1 <1> 0.0969 45 H45 -4.5259 -3.2710 -2.9439 H 1 <1> 0.0629 46 H46 -0.7295 -2.4433 0.0428 H 1 <1> 0.0900 47 H47 3.9558 2.3236 -0.6798 H 1 <1> 0.2015 48 H48 3.9878 2.4774 0.9634 H 1 <1> 0.2015 49 H49 3.3368 0.3032 1.4446 H 1 <1> 0.0591 50 H50 4.2736 -0.8813 2.4265 H 1 <1> 0.0591 51 H51 5.2456 1.1056 3.4237 H 1 <1> 0.2105 52 H52 6.6407 -0.6382 2.7502 H 1 <1> 0.0260 53 H53 6.9323 -0.8139 0.9918 H 1 <1> 0.0260 54 H54 7.5922 0.6063 1.8820 H 1 <1> 0.0260 55 H55 2.2838 -1.9213 -6.0455 H 1 <1> 0.0377 56 H56 1.5884 -0.6135 -5.0203 H 1 <1> 0.0377 57 H57 4.4209 -0.7806 -5.6956 H 1 <1> 0.1998 58 H58 3.8205 0.3400 -4.6576 H 1 <1> 0.1998 59 H59 5.1094 -0.5927 -4.2176 H 1 <1> 0.1998 60 H60 -0.8941 -3.2313 -4.8201 H 1 <1> 0.1998 61 H61 -0.6362 -1.6486 -5.1695 H 1 <1> 0.1998 62 H62 -0.0562 -2.8251 -6.1716 H 1 <1> 0.1998 63 H63 -4.9601 -2.4585 -0.5967 H 1 <1> 0.0293 64 H64 -4.1784 -4.0811 -0.6279 H 1 <1> 0.0293 65 H65 -2.8958 -1.3771 0.0001 H 1 <1> 0.0322 66 H66 -3.0395 -2.8215 1.0668 H 1 <1> 0.0322 67 H67 -1.4434 -4.4942 0.8919 H 1 <1> 0.1999 68 H68 -2.0629 -4.9527 -0.5572 H 1 <1> 0.1999 69 H69 -0.4389 -4.7096 -0.3880 H 1 <1> 0.1999 70 H70 -3.1206 -0.7899 -1.9690 H 1 <1> 0.0686 71 H71 -5.8130 -1.2749 -3.3065 H 1 <1> 0.2431 72 H72 -4.7805 1.5844 -0.5481 H 1 <1> 0.2394 73 H73 -3.5548 0.4429 -1.1623 H 1 <1> 0.2394 74 H74 -7.4353 0.2213 -2.4826 H 1 <1> 0.2394 75 H75 -6.9767 1.4660 -1.2897 H 1 <1> 0.2394 76 H76 -3.1090 -0.0876 -4.3344 H 1 <1> 0.0261 77 H77 -2.0743 -1.5289 -4.0899 H 1 <1> 0.0261 78 H78 -3.7049 -1.7004 -4.8360 H 1 <1> 0.0261 79 H79 2.4944 -1.8895 -0.2661 H 1 <1> 0.2100 80 H80 7.4079 0.3259 -1.2037 H 1 <1> 0.2103 81 H81 4.3910 4.5769 -0.0701 H 1 <1> 0.0777 82 H82 5.8130 4.0105 0.8600 H 1 <1> 0.0777 83 H83 5.7780 3.8426 -0.9332 H 1 <1> 0.0777 @BOND 1 2 1 1 2 2 36 1 3 2 3 1 4 3 37 1 5 3 4 1 6 4 38 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 2 1 11 7 8 1 12 7 9 1 13 4 10 1 14 10 11 1 15 11 39 1 16 11 12 1 17 12 40 1 18 12 13 1 19 13 41 1 20 13 14 1 21 14 42 1 22 14 15 1 23 15 16 1 24 16 43 1 25 16 11 1 26 16 17 1 27 14 18 1 28 13 19 1 29 19 20 1 30 20 44 1 31 20 21 1 32 21 22 1 33 22 45 1 34 22 23 1 35 23 24 1 36 24 25 1 37 25 46 1 38 25 20 1 39 25 26 1 40 22 27 1 41 27 28 1 42 28 29 1 43 29 30 1 44 29 31 1 45 27 32 1 46 12 33 1 47 3 34 1 48 1 35 1 49 1 47 1 50 1 48 1 51 6 49 1 52 6 50 1 53 8 51 1 54 9 52 1 55 9 53 1 56 9 54 1 57 15 55 1 58 15 56 1 59 17 57 1 60 17 58 1 61 17 59 1 62 18 60 1 63 18 61 1 64 18 62 1 65 23 63 1 66 23 64 1 67 24 65 1 68 24 66 1 69 26 67 1 70 26 68 1 71 26 69 1 72 27 70 1 73 28 71 1 74 30 72 1 75 30 73 1 76 31 74 1 77 31 75 1 78 32 76 1 79 32 77 1 80 32 78 1 81 33 79 1 82 34 80 1 83 35 81 1 84 35 82 1 85 35 83 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 23 25 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:29 2004 @MOLECULE 23 25 1 43 45 1 0 0 SMALL GASTEIGER @ATOM 1 C1 0.1488 4.5559 1.2735 C.3 1 <1> -0.0384 2 C2 -0.5285 3.0363 0.8369 C.2 1 <1> -0.0343 3 C3 0.2253 2.1215 0.2121 C.2 1 <1> -0.0043 4 C4 -0.3575 0.8139 -0.1636 C.ar 1 <1> -0.0099 5 C5 -0.3389 -0.2485 0.7479 C.ar 1 <1> -0.0450 6 C6 -0.8902 -1.4854 0.3926 C.ar 1 <1> -0.0278 7 C7 -1.4600 -1.6598 -0.8742 C.ar 1 <1> 0.0681 8 C8 -1.4786 -0.5973 -1.7857 C.ar 1 <1> -0.0278 9 C9 -0.9273 0.6395 -1.4304 C.ar 1 <1> -0.0450 10 O10 -1.9995 -2.8702 -1.2219 O.3 1 <1> -0.3631 11 C11 -1.9670 -3.9225 -0.2543 C.3 1 <1> 0.0315 12 C12 1.6407 2.4186 -0.1025 C.ar 1 <1> -0.0163 13 C13 2.6484 2.0616 0.8014 C.ar 1 <1> -0.0539 14 C14 3.9873 2.3427 0.5039 C.ar 1 <1> -0.0612 15 C15 4.3183 2.9807 -0.6975 C.ar 1 <1> -0.0617 16 C16 3.3106 3.3377 -1.6014 C.ar 1 <1> -0.0612 17 C17 1.9717 3.0566 -1.3038 C.ar 1 <1> -0.0539 18 C18 -1.9438 2.7392 1.1515 C.ar 1 <1> -0.0214 19 C19 -2.2837 2.1827 2.3904 C.ar 1 <1> -0.0543 20 C20 -3.6225 1.9017 2.6879 C.ar 1 <1> -0.0612 21 C21 -4.6215 2.1770 1.7465 C.ar 1 <1> -0.0617 22 C22 -4.2816 2.7335 0.5076 C.ar 1 <1> -0.0612 23 C23 -2.9428 3.0145 0.2101 C.ar 1 <1> -0.0543 24 H24 1.2019 4.5829 0.9567 H 1 <1> 0.0278 25 H25 -0.3972 5.3681 0.7714 H 1 <1> 0.0278 26 H26 0.0994 4.6891 2.3642 H 1 <1> 0.0278 27 H27 0.1024 -0.1134 1.7288 H 1 <1> 0.0661 28 H28 -0.8759 -2.3080 1.0984 H 1 <1> 0.0677 29 H29 -1.9199 -0.7323 -2.7666 H 1 <1> 0.0677 30 H30 -0.9416 1.4621 -2.1362 H 1 <1> 0.0661 31 H31 -2.4353 -4.8198 -0.6851 H 1 <1> 0.0490 32 H32 -0.9254 -4.1550 0.0122 H 1 <1> 0.0490 33 H33 -2.5262 -3.6231 0.6444 H 1 <1> 0.0490 34 H34 2.3920 1.5676 1.7316 H 1 <1> 0.0624 35 H35 4.7676 2.0664 1.2038 H 1 <1> 0.0618 36 H36 5.3550 3.1983 -0.9279 H 1 <1> 0.0618 37 H37 3.5669 3.8317 -2.5316 H 1 <1> 0.0618 38 H38 1.1914 3.3330 -2.0036 H 1 <1> 0.0624 39 H39 -1.5102 1.9694 3.1193 H 1 <1> 0.0624 40 H40 -3.8857 1.4709 3.6472 H 1 <1> 0.0618 41 H41 -5.6581 1.9593 1.9768 H 1 <1> 0.0618 42 H42 -5.0551 2.9468 -0.2213 H 1 <1> 0.0618 43 H43 -2.6796 3.4453 -0.7492 H 1 <1> 0.0624 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 4 ar 10 7 10 1 11 10 11 1 12 3 12 1 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 12 ar 19 2 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 18 ar 26 1 24 1 27 1 25 1 28 1 26 1 29 5 27 1 30 6 28 1 31 8 29 1 32 9 30 1 33 11 31 1 34 11 32 1 35 11 33 1 36 13 34 1 37 14 35 1 38 15 36 1 39 16 37 1 40 17 38 1 41 19 39 1 42 20 40 1 43 21 41 1 44 22 42 1 45 23 43 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 20 21 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:29 2004 @MOLECULE 20 21 1 39 40 1 0 0 SMALL GASTEIGER @ATOM 1 S1 3.7731 1.2229 0.2476 S.3 1 <1> -0.0935 2 C2 4.8125 1.9702 1.5412 C.3 1 <1> -0.0114 3 C3 2.1135 1.8167 0.4080 C.ar 1 <1> 0.1468 4 N4 1.1673 1.3601 -0.4238 N.ar 1 <1> -0.2342 5 C5 -0.0984 1.7898 -0.3284 C.ar 1 <1> 0.1664 6 N6 -1.2735 1.4861 -1.0557 N.pl3 1 <1> -0.1954 7 N7 -2.3513 2.2719 -0.4870 N.2 1 <1> -0.2130 8 C8 -1.8812 3.0002 0.5085 C.2 1 <1> 0.0408 9 C9 -0.4337 2.7286 0.6546 C.ar 1 <1> 0.0881 10 C10 0.5783 3.1852 1.5074 C.ar 1 <1> 0.1309 11 N11 1.8244 2.7153 1.3591 N.ar 1 <1> -0.2395 12 N12 0.2908 4.1251 2.5071 N.pl3 1 <1> -0.3247 13 C13 -1.3819 0.5466 -2.1811 C.3 1 <1> 0.1084 14 C14 -1.6269 -0.8634 -1.6457 C.3 1 <1> 0.1838 15 O15 -1.8865 -1.7495 -2.7377 O.3 1 <1> -0.3492 16 C16 -1.8683 -3.1204 -2.3311 C.3 1 <1> 0.0479 17 C17 -2.2559 -4.0062 -3.5117 C.3 1 <1> -0.0415 18 O18 -2.7532 -0.8497 -0.7648 O.3 1 <1> -0.3492 19 C19 -3.9774 -0.6106 -1.4642 C.3 1 <1> 0.0479 20 C20 -5.1564 -0.9096 -0.5427 C.3 1 <1> -0.0415 21 H21 5.8414 1.5961 1.4344 H 1 <1> 0.0339 22 H22 4.8164 3.0649 1.4334 H 1 <1> 0.0339 23 H23 4.4319 1.6926 2.5352 H 1 <1> 0.0339 24 H24 -2.4626 3.6876 1.1212 H 1 <1> 0.0885 25 H25 1.0391 4.4577 3.1318 H 1 <1> 0.1741 26 H26 -0.6688 4.4831 2.6168 H 1 <1> 0.1741 27 H27 -2.2249 0.8337 -2.8268 H 1 <1> 0.0630 28 H28 -0.4472 0.5498 -2.7610 H 1 <1> 0.0630 29 H29 -0.7452 -1.2087 -1.0860 H 1 <1> 0.0935 30 H30 -0.8579 -3.3966 -1.9955 H 1 <1> 0.0558 31 H31 -2.5902 -3.2774 -1.5161 H 1 <1> 0.0558 32 H32 -2.2394 -5.0582 -3.1907 H 1 <1> 0.0252 33 H33 -3.2698 -3.7521 -3.8543 H 1 <1> 0.0252 34 H34 -1.5375 -3.8713 -4.3336 H 1 <1> 0.0252 35 H35 -4.0285 0.4426 -1.7774 H 1 <1> 0.0558 36 H36 -4.0383 -1.2671 -2.3447 H 1 <1> 0.0558 37 H37 -6.0934 -0.7233 -1.0880 H 1 <1> 0.0252 38 H38 -5.1287 -1.9632 -0.2279 H 1 <1> 0.0252 39 H39 -5.1189 -0.2535 0.3394 H 1 <1> 0.0252 @BOND 1 1 2 1 2 1 3 1 3 3 4 ar 4 4 5 ar 5 5 6 1 6 6 7 1 7 7 8 2 8 8 9 1 9 9 5 ar 10 9 10 ar 11 10 11 ar 12 11 3 ar 13 10 12 1 14 6 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 14 18 1 20 18 19 1 21 19 20 1 22 2 21 1 23 2 22 1 24 2 23 1 25 8 24 1 26 12 25 1 27 12 26 1 28 13 27 1 29 13 28 1 30 14 29 1 31 16 30 1 32 16 31 1 33 17 32 1 34 17 33 1 35 17 34 1 36 19 35 1 37 19 36 1 38 20 37 1 39 20 38 1 40 20 39 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 55 55 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:29 2004 @MOLECULE 55 55 1 112 112 1 0 0 SMALL GASTEIGER @ATOM 1 P1 4.8586 7.2613 -6.4103 P.3 1 <1> 0.0636 2 O2 3.4352 6.8953 -6.3839 O.co2 1 <1> -0.6335 3 O3 5.7319 5.9873 -6.1290 O.3 1 <1> -0.3232 4 C4 5.5444 4.9787 -7.1253 C.3 1 <1> 0.1909 5 O5 6.7984 4.7017 -7.7543 O.3 1 <1> -0.3404 6 C6 7.7733 4.2668 -6.8028 C.3 1 <1> 0.1127 7 C7 7.3547 2.9528 -6.1175 C.3 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50 H50 7.9324 5.0408 -6.0549 H 1 <1> 0.0647 51 H51 7.3408 2.1533 -6.8554 H 1 <1> 0.0644 52 H52 6.0123 3.6784 -4.5786 H 1 <1> 0.0603 53 H53 4.6935 2.9988 -7.2382 H 1 <1> 0.0658 54 H54 0.3942 1.9351 -5.7045 H 1 <1> 0.0604 55 H55 3.5849 0.9386 -1.6567 H 1 <1> 0.0599 56 H56 1.4243 3.6830 -4.3035 H 1 <1> 0.0458 57 H57 1.0891 4.9050 -5.5837 H 1 <1> 0.0458 58 H58 -0.6532 2.6253 -7.6493 H 1 <1> 0.2098 59 H59 -0.9615 3.4829 -4.1476 H 1 <1> 0.0290 60 H60 -1.4819 4.3384 -5.6450 H 1 <1> 0.0290 61 H61 -2.4854 2.3218 -6.5347 H 1 <1> 0.0266 62 H62 -1.7756 1.3209 -5.2159 H 1 <1> 0.0266 63 H63 -3.1125 2.6013 -3.5463 H 1 <1> 0.0265 64 H64 -3.8466 3.5573 -4.8849 H 1 <1> 0.0265 65 H65 -4.7319 1.4512 -5.8821 H 1 <1> 0.0265 66 H66 -4.0315 0.5202 -4.5083 H 1 <1> 0.0265 67 H67 -5.4111 1.8570 -2.9198 H 1 <1> 0.0265 68 H68 -6.1351 2.7420 -4.3118 H 1 <1> 0.0265 69 H69 -6.9779 0.5817 -5.2264 H 1 <1> 0.0265 70 H70 -6.2885 -0.2772 -3.8009 H 1 <1> 0.0265 71 H71 -7.7105 1.1108 -2.2963 H 1 <1> 0.0265 72 H72 -8.4218 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-3.9361 1.3183 H 1 <1> 0.0265 95 H95 2.1245 -4.3845 2.1845 H 1 <1> 0.0265 96 H96 1.3101 -3.1716 4.2040 H 1 <1> 0.0265 97 H97 -0.2174 -2.7748 3.3356 H 1 <1> 0.0265 98 H98 -0.6892 -5.1951 3.0593 H 1 <1> 0.0265 99 H99 0.8383 -5.5920 3.9277 H 1 <1> 0.0265 100 H100 0.0044 -4.4015 5.9387 H 1 <1> 0.0265 101 H101 -1.5231 -4.0045 5.0703 H 1 <1> 0.0265 102 H102 -1.9949 -6.4248 4.7940 H 1 <1> 0.0265 103 H103 -0.4674 -6.8217 5.6624 H 1 <1> 0.0265 104 H104 -1.3013 -5.6312 7.6734 H 1 <1> 0.0263 105 H105 -2.8288 -5.2343 6.8050 H 1 <1> 0.0263 106 H106 -3.1054 -7.2140 8.2550 H 1 <1> 0.0230 107 H107 -3.3012 -7.6541 6.5299 H 1 <1> 0.0230 108 H108 -1.7737 -8.0510 7.3983 H 1 <1> 0.0230 109 H109 9.1631 2.5529 -5.4837 H 1 <1> 0.2100 110 H110 9.0488 3.3216 -8.2740 H 1 <1> 0.0584 111 H111 9.4516 5.0429 -7.9279 H 1 <1> 0.0584 112 H112 10.9356 3.5584 -6.9597 H 1 <1> 0.2095 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 49 1 5 4 5 1 6 5 6 1 7 6 50 1 8 6 7 1 9 7 51 1 10 7 8 1 11 8 52 1 12 8 9 1 13 9 53 1 14 9 4 1 15 9 10 1 16 10 11 1 17 11 12 2 18 11 13 1 19 13 14 1 20 14 54 1 21 14 15 1 22 14 16 1 23 16 17 1 24 17 18 1 25 18 19 1 26 19 20 1 27 20 21 1 28 21 22 1 29 22 23 1 30 23 24 1 31 24 25 1 32 25 26 1 33 8 27 1 34 27 28 1 35 28 29 2 36 28 30 1 37 30 31 1 38 31 55 1 39 31 32 1 40 31 33 1 41 33 34 1 42 34 35 1 43 35 36 1 44 36 37 1 45 37 38 1 46 38 39 1 47 39 40 1 48 40 41 1 49 41 42 1 50 42 43 1 51 7 44 1 52 6 45 1 53 45 46 1 54 1 47 1 55 1 48 1 56 13 56 1 57 13 57 1 58 15 58 1 59 16 59 1 60 16 60 1 61 17 61 1 62 17 62 1 63 18 63 1 64 18 64 1 65 19 65 1 66 19 66 1 67 20 67 1 68 20 68 1 69 21 69 1 70 21 70 1 71 22 71 1 72 22 72 1 73 23 73 1 74 23 74 1 75 24 75 1 76 24 76 1 77 25 77 1 78 25 78 1 79 26 79 1 80 26 80 1 81 26 81 1 82 27 82 1 83 30 83 1 84 30 84 1 85 32 85 1 86 33 86 1 87 33 87 1 88 34 88 1 89 34 89 1 90 35 90 1 91 35 91 1 92 36 92 1 93 36 93 1 94 37 94 1 95 37 95 1 96 38 96 1 97 38 97 1 98 39 98 1 99 39 99 1 100 40 100 1 101 40 101 1 102 41 102 1 103 41 103 1 104 42 104 1 105 42 105 1 106 43 106 1 107 43 107 1 108 43 108 1 109 44 109 1 110 45 110 1 111 45 111 1 112 46 112 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 72 72 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:29 2004 @MOLECULE 72 72 1 154 154 1 0 0 SMALL GASTEIGER @ATOM 1 P1 13.8791 1.5694 0.5187 P.3 1 <1> 0.0636 2 O2 13.8014 0.6575 1.6691 O.co2 1 <1> -0.6335 3 O3 12.4837 2.2544 0.2987 O.3 1 <1> -0.3233 4 C4 12.0771 3.0194 1.4364 C.3 1 <1> 0.1881 5 O5 12.0135 4.4013 1.0742 O.3 1 <1> -0.3406 6 C6 11.0995 4.6152 -0.0046 C.3 1 <1> 0.1128 7 C7 9.6613 4.2214 0.3800 C.3 1 <1> 0.1111 8 C8 9.6122 2.7723 0.8991 C.3 1 <1> 0.1229 9 C9 10.7171 2.4977 1.9362 C.3 1 <1> 0.1163 10 N10 10.8020 1.0559 2.2097 N.am 1 <1> -0.2890 11 C11 10.5108 0.5906 3.4212 C.2 1 <1> 0.1961 12 O12 9.8664 1.2831 4.2074 O.2 1 <1> -0.3385 13 C13 10.9714 -0.7877 3.8314 C.3 1 <1> 0.0512 14 C14 10.6402 -1.7862 2.7232 C.3 1 <1> 0.0647 15 O15 11.4268 -1.4919 1.5658 O.3 1 <1> -0.3912 16 C16 9.1570 -1.6826 2.3709 C.3 1 <1> -0.0263 17 C17 8.8017 -2.7555 1.3425 C.3 1 <1> -0.0507 18 C18 7.3001 -3.0336 1.3947 C.3 1 <1> -0.0530 19 C19 6.9547 -4.1517 0.4121 C.3 1 <1> -0.0531 20 C20 5.4538 -4.4326 0.4673 C.3 1 <1> -0.0531 21 C21 5.1204 -5.6029 -0.4569 C.3 1 <1> -0.0531 22 C22 3.6766 -6.0437 -0.2200 C.3 1 <1> -0.0531 23 C23 3.3461 -7.2199 -1.1377 C.3 1 <1> -0.0531 24 C24 1.9023 -7.6606 -0.9008 C.3 1 <1> -0.0533 25 C25 1.5718 -8.8368 -1.8184 C.3 1 <1> -0.0559 26 C26 0.1299 -9.2770 -1.5818 C.3 1 <1> -0.0653 27 O27 8.3363 2.5316 1.4982 O.3 1 <1> -0.2945 28 C28 7.2590 2.4599 0.6878 C.2 1 <1> 0.2572 29 O29 7.4082 2.3024 -0.5127 O.2 1 <1> -0.2964 30 C30 5.8693 2.5746 1.2673 C.3 1 <1> 0.0719 31 C31 4.8379 2.4346 0.1486 C.3 1 <1> 0.0817 32 O32 3.6485 3.1437 0.5055 O.3 1 <1> -0.2986 33 C33 2.6184 3.1332 -0.3671 C.2 1 <1> 0.2573 34 O34 2.7197 2.5307 -1.4231 O.2 1 <1> -0.2964 35 C35 1.3410 3.8671 -0.0360 C.3 1 <1> 0.0724 36 C36 0.3445 3.6974 -1.1819 C.3 1 <1> 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<1> -0.0533 58 C58 -3.3987 -6.4550 2.7868 C.3 1 <1> -0.0559 59 C59 -3.6804 -7.9546 2.8037 C.3 1 <1> -0.0653 60 O60 8.8189 4.3374 -0.7697 O.3 1 <1> -0.3867 61 C61 11.1400 6.0797 -0.4386 C.3 1 <1> 0.0730 62 O62 10.2557 6.2734 -1.5456 O.3 1 <1> -0.3924 63 O63 14.9644 2.6696 0.7955 O.co2 1 <1> -0.6335 64 O64 14.2723 0.7580 -0.7665 O.co2 1 <1> -0.6335 65 H65 12.8195 2.8898 2.2212 H 1 <1> 0.0937 66 H66 11.4179 4.0498 -0.8779 H 1 <1> 0.0647 67 H67 9.3027 4.8922 1.1579 H 1 <1> 0.0645 68 H68 9.7314 2.0887 0.0611 H 1 <1> 0.0634 69 H69 10.4634 2.9693 2.8833 H 1 <1> 0.0626 70 H70 10.8621 -2.7948 3.0656 H 1 <1> 0.0599 71 H71 5.2437 2.8475 -0.7726 H 1 <1> 0.0593 72 H72 0.1294 2.6401 -1.3219 H 1 <1> 0.0604 73 H73 11.0787 0.4249 1.4849 H 1 <1> 0.1793 74 H74 12.0593 -0.7844 3.9941 H 1 <1> 0.0399 75 H75 10.4552 -1.0946 4.7530 H 1 <1> 0.0399 76 H76 11.2158 -2.1162 0.8815 H 1 <1> 0.2098 77 H77 8.5475 -1.8386 3.2732 H 1 <1> 0.0290 78 H78 8.9440 -0.6928 1.9409 H 1 <1> 0.0290 79 H79 9.0642 -2.4061 0.3331 H 1 <1> 0.0266 80 H80 9.3440 -3.6849 1.5705 H 1 <1> 0.0266 81 H81 7.0144 -3.3499 2.4087 H 1 <1> 0.0265 82 H82 6.7430 -2.1278 1.1134 H 1 <1> 0.0265 83 H83 7.2223 -3.8459 -0.6100 H 1 <1> 0.0265 84 H84 7.4987 -5.0683 0.6838 H 1 <1> 0.0265 85 H85 5.1610 -4.6955 1.4945 H 1 <1> 0.0265 86 H86 4.8957 -3.5454 0.1337 H 1 <1> 0.0265 87 H87 5.2302 -5.2924 -1.5064 H 1 <1> 0.0265 88 H88 5.7904 -6.4489 -0.2440 H 1 <1> 0.0265 89 H89 3.5504 -6.3615 0.8255 H 1 <1> 0.0265 90 H90 2.9913 -5.2132 -0.4449 H 1 <1> 0.0265 91 H91 3.4575 -6.9157 -2.1889 H 1 <1> 0.0265 92 H92 4.0165 -8.0640 -0.9184 H 1 <1> 0.0265 93 H93 1.7760 -7.9783 0.1447 H 1 <1> 0.0265 94 H94 1.2171 -6.8301 -1.1258 H 1 <1> 0.0265 95 H95 1.6832 -8.5326 -2.8696 H 1 <1> 0.0263 96 H96 2.2422 -9.6808 -1.5991 H 1 <1> 0.0263 97 H97 -0.0997 -10.1234 -2.2458 H 1 <1> 0.0230 98 H98 0.0018 -9.5964 -0.5370 H 1 <1> 0.0230 99 H99 -0.5572 -8.4482 -1.8075 H 1 <1> 0.0230 100 H100 5.7055 1.7750 2.0047 H 1 <1> 0.0456 101 H101 5.7445 3.5572 1.7456 H 1 <1> 0.0456 102 H102 0.9005 3.4533 0.8831 H 1 <1> 0.0458 103 H103 1.5504 4.9386 0.0979 H 1 <1> 0.0458 104 H104 0.2797 4.1243 -3.0912 H 1 <1> 0.2098 105 H105 -1.3887 4.0263 0.0722 H 1 <1> 0.0290 106 H106 -0.7388 5.5116 -0.7130 H 1 <1> 0.0290 107 H107 -1.5233 4.6890 -2.9186 H 1 <1> 0.0266 108 H108 -2.1733 3.2037 -2.1335 H 1 <1> 0.0266 109 H109 -3.6778 4.5993 -0.7387 H 1 <1> 0.0265 110 H110 -3.0279 6.0846 -1.5239 H 1 <1> 0.0265 111 H111 -3.8124 5.2620 -3.7295 H 1 <1> 0.0265 112 H112 -4.4623 3.7767 -2.9444 H 1 <1> 0.0265 113 H113 -5.9670 5.1723 -1.5496 H 1 <1> 0.0265 114 H114 -5.3171 6.6576 -2.3348 H 1 <1> 0.0265 115 H115 -6.1017 5.8350 -4.5404 H 1 <1> 0.0265 116 H116 -6.7515 4.3497 -3.7552 H 1 <1> 0.0265 117 H117 -8.2562 5.7453 -2.3605 H 1 <1> 0.0265 118 H118 -7.6063 7.2306 -3.1456 H 1 <1> 0.0265 119 H119 -8.3907 6.4080 -5.3512 H 1 <1> 0.0265 120 H120 -9.0406 4.9227 -4.5661 H 1 <1> 0.0265 121 H121 -10.5453 6.3183 -3.1713 H 1 <1> 0.0265 122 H122 -9.8954 7.8036 -3.9565 H 1 <1> 0.0265 123 H123 -10.6800 6.9810 -6.1621 H 1 <1> 0.0263 124 H124 -11.3298 5.4957 -5.3770 H 1 <1> 0.0263 125 H125 -13.1036 7.1769 -5.7311 H 1 <1> 0.0230 126 H126 -12.8351 6.8909 -3.9835 H 1 <1> 0.0230 127 H127 -12.1853 8.3762 -4.7686 H 1 <1> 0.0230 128 H128 4.0247 0.8158 -1.0357 H 1 <1> 0.0289 129 H129 5.4285 0.3580 -0.0040 H 1 <1> 0.0289 130 H130 4.0542 0.5306 2.0154 H 1 <1> 0.0266 131 H131 2.6571 1.1334 1.0512 H 1 <1> 0.0266 132 H132 2.9364 -1.0822 -0.3149 H 1 <1> 0.0265 133 H133 3.9044 -1.6430 1.0970 H 1 <1> 0.0265 134 H134 2.0015 -1.1333 2.6050 H 1 <1> 0.0265 135 H135 1.0335 -0.5701 1.1940 H 1 <1> 0.0265 136 H136 1.2602 -2.8349 0.1646 H 1 <1> 0.0265 137 H137 2.1638 -3.3876 1.6215 H 1 <1> 0.0265 138 H138 0.1615 -2.6993 3.0205 H 1 <1> 0.0265 139 H139 -0.7307 -2.3985 1.4848 H 1 <1> 0.0265 140 H140 -0.2074 -4.7813 0.8036 H 1 <1> 0.0265 141 H141 0.4734 -5.0436 2.4507 H 1 <1> 0.0265 142 H142 -1.7211 -4.3642 3.4370 H 1 <1> 0.0265 143 H143 -2.3921 -4.1895 1.7745 H 1 <1> 0.0265 144 H144 -1.8131 -6.5962 1.3380 H 1 <1> 0.0265 145 H145 -1.2825 -6.7441 3.0531 H 1 <1> 0.0265 146 H146 -3.5622 -6.0507 3.7966 H 1 <1> 0.0263 147 H147 -4.0834 -5.9722 2.0741 H 1 <1> 0.0263 148 H148 -4.7234 -8.1196 3.1118 H 1 <1> 0.0230 149 H149 -3.5332 -8.3753 1.7981 H 1 <1> 0.0230 150 H150 -3.0120 -8.4538 3.5206 H 1 <1> 0.0230 151 H151 8.8511 5.2320 -1.0877 H 1 <1> 0.2100 152 H152 10.8168 6.7240 0.3922 H 1 <1> 0.0584 153 H153 12.1608 6.3493 -0.7470 H 1 <1> 0.0584 154 H154 10.2861 7.1854 -1.8098 H 1 <1> 0.2095 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 65 1 5 4 5 1 6 5 6 1 7 6 66 1 8 6 7 1 9 7 67 1 10 7 8 1 11 8 68 1 12 8 9 1 13 9 69 1 14 9 4 1 15 9 10 1 16 10 11 1 17 11 12 2 18 11 13 1 19 13 14 1 20 14 70 1 21 14 15 1 22 14 16 1 23 16 17 1 24 17 18 1 25 18 19 1 26 19 20 1 27 20 21 1 28 21 22 1 29 22 23 1 30 23 24 1 31 24 25 1 32 25 26 1 33 8 27 1 34 27 28 1 35 28 29 2 36 28 30 1 37 30 31 1 38 31 71 1 39 31 32 1 40 32 33 1 41 33 34 2 42 33 35 1 43 35 36 1 44 36 72 1 45 36 37 1 46 36 38 1 47 38 39 1 48 39 40 1 49 40 41 1 50 41 42 1 51 42 43 1 52 43 44 1 53 44 45 1 54 45 46 1 55 46 47 1 56 47 48 1 57 31 49 1 58 49 50 1 59 50 51 1 60 51 52 1 61 52 53 1 62 53 54 1 63 54 55 1 64 55 56 1 65 56 57 1 66 57 58 1 67 58 59 1 68 7 60 1 69 6 61 1 70 61 62 1 71 1 63 1 72 1 64 1 73 10 73 1 74 13 74 1 75 13 75 1 76 15 76 1 77 16 77 1 78 16 78 1 79 17 79 1 80 17 80 1 81 18 81 1 82 18 82 1 83 19 83 1 84 19 84 1 85 20 85 1 86 20 86 1 87 21 87 1 88 21 88 1 89 22 89 1 90 22 90 1 91 23 91 1 92 23 92 1 93 24 93 1 94 24 94 1 95 25 95 1 96 25 96 1 97 26 97 1 98 26 98 1 99 26 99 1 100 30 100 1 101 30 101 1 102 35 102 1 103 35 103 1 104 37 104 1 105 38 105 1 106 38 106 1 107 39 107 1 108 39 108 1 109 40 109 1 110 40 110 1 111 41 111 1 112 41 112 1 113 42 113 1 114 42 114 1 115 43 115 1 116 43 116 1 117 44 117 1 118 44 118 1 119 45 119 1 120 45 120 1 121 46 121 1 122 46 122 1 123 47 123 1 124 47 124 1 125 48 125 1 126 48 126 1 127 48 127 1 128 49 128 1 129 49 129 1 130 50 130 1 131 50 131 1 132 51 132 1 133 51 133 1 134 52 134 1 135 52 135 1 136 53 136 1 137 53 137 1 138 54 138 1 139 54 139 1 140 55 140 1 141 55 141 1 142 56 142 1 143 56 143 1 144 57 144 1 145 57 145 1 146 58 146 1 147 58 147 1 148 59 148 1 149 59 149 1 150 59 150 1 151 60 151 1 152 61 152 1 153 61 153 1 154 62 154 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 23 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:30 2004 @MOLECULE 22 23 1 41 42 1 0 0 SMALL GASTEIGER @ATOM 1 F1 5.3031 0.0413 -0.7478 F 1 <1> -0.2447 2 C2 5.1332 -0.3122 0.5753 C.3 1 <1> 0.1134 3 C3 3.6409 -0.4082 0.8893 C.3 1 <1> 0.0970 4 C4 2.7011 0.1155 -0.2125 C.3 1 <1> 0.0710 5 N5 2.2834 1.1447 0.7504 N.am 1 <1> -0.2447 6 C6 0.9478 1.0425 0.9856 C.2 1 <1> 0.0811 7 C7 0.3613 0.0534 0.2976 C.2 1 <1> 0.0070 8 C8 1.4040 -0.6473 -0.5402 C.3 1 <1> 0.0060 9 S9 -1.3576 -0.3640 0.3607 S.3 1 <1> -0.1325 10 C10 -1.6696 -1.8114 -0.6978 C.3 1 <1> 0.0481 11 C11 -3.1439 -2.1374 -0.6828 C.2 1 <1> 0.0965 12 N12 -3.9768 -1.3959 0.0235 N.2 1 <1> -0.3046 13 C13 -3.4690 -0.2526 0.7956 C.3 1 <1> 0.0129 14 N14 -3.6137 -3.1951 -1.3971 N.pl3 1 <1> -0.3119 15 C15 -3.2665 -3.0219 -2.8149 C.3 1 <1> 0.0137 16 C16 -5.0750 -3.2712 -1.2563 C.3 1 <1> 0.0137 17 C17 0.2146 1.9356 1.9103 C.2 1 <1> 0.0878 18 O18 0.7948 2.4446 2.8551 O.co2 1 <1> -0.5417 19 O19 -1.0672 2.1814 1.7128 O.co2 1 <1> -0.5417 20 C20 3.0830 0.7194 1.7244 C.2 1 <1> 0.2190 21 O21 3.2903 1.1015 2.8750 O.2 1 <1> -0.3312 22 C22 5.7946 -1.6637 0.8296 C.3 1 <1> -0.0328 23 H23 5.6042 0.4393 1.2260 H 1 <1> 0.0659 24 H24 3.4057 -1.4130 1.2699 H 1 <1> 0.0472 25 H25 3.2041 0.4324 -1.1380 H 1 <1> 0.0594 26 H26 1.4999 -1.7053 -0.2551 H 1 <1> 0.0348 27 H27 1.1737 -0.5673 -1.6128 H 1 <1> 0.0348 28 H28 -1.3643 -1.5905 -1.7312 H 1 <1> 0.0442 29 H29 -1.1094 -2.6787 -0.3185 H 1 <1> 0.0442 30 H30 -4.3104 0.2336 1.3109 H 1 <1> 0.0421 31 H31 -2.7421 -0.5992 1.5449 H 1 <1> 0.0421 32 H32 -2.9940 0.4746 0.1207 H 1 <1> 0.0421 33 H33 -3.6498 -3.8810 -3.3850 H 1 <1> 0.0474 34 H34 -3.7251 -2.1007 -3.2036 H 1 <1> 0.0474 35 H35 -2.1736 -2.9744 -2.9304 H 1 <1> 0.0474 36 H36 -5.3261 -3.4007 -0.1932 H 1 <1> 0.0474 37 H37 -5.5360 -2.3421 -1.6226 H 1 <1> 0.0474 38 H38 -5.4622 -4.1308 -1.8230 H 1 <1> 0.0474 39 H39 5.6547 -1.9378 1.8857 H 1 <1> 0.0258 40 H40 5.3309 -2.4335 0.1953 H 1 <1> 0.0258 41 H41 6.8717 -1.6004 0.6157 H 1 <1> 0.0258 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 7 8 1 8 8 4 1 9 7 9 1 10 9 10 1 11 10 11 1 12 11 12 2 13 12 13 1 14 11 14 1 15 14 15 1 16 14 16 1 17 6 17 1 18 17 18 1 19 17 19 1 20 5 20 1 21 20 3 1 22 20 21 2 23 2 22 1 24 2 23 1 25 3 24 1 26 4 25 1 27 8 26 1 28 8 27 1 29 10 28 1 30 10 29 1 31 13 30 1 32 13 31 1 33 13 32 1 34 15 33 1 35 15 34 1 36 15 35 1 37 16 36 1 38 16 37 1 39 16 38 1 40 22 39 1 41 22 40 1 42 22 41 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 27 29 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:30 2004 @MOLECULE 27 29 1 48 50 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.4346 2.9866 -1.9826 N.ar 1 <1> 0.0956 2 N2 -1.0950 3.0756 -2.1998 N.ar 1 <1> 0.0049 3 C3 -0.2427 2.3104 -1.5044 C.ar 1 <1> 0.1969 4 C4 -0.7393 1.4152 -0.5493 C.ar 1 <1> 0.1405 5 N5 -2.0615 1.3379 -0.3456 N.ar 1 <1> -0.1375 6 C6 -2.9189 2.1004 -1.0377 C.ar 1 <1> 0.4058 7 N7 -4.3107 1.9994 -0.8034 N.pl3 1 <1> -0.2152 8 C8 -4.8177 1.0858 0.2305 C.3 1 <1> 0.0698 9 C9 -6.3270 1.1293 0.2446 C.2 1 <1> -0.0648 10 C10 -7.0098 0.4043 1.1411 C.2 1 <1> -0.1004 11 C11 0.1874 0.5623 0.2280 C.ar 1 <1> 0.0090 12 C12 0.5787 -0.6847 -0.2739 C.ar 1 <1> -0.0543 13 C13 1.4552 -1.4915 0.4614 C.ar 1 <1> -0.0423 14 C14 1.9405 -1.0513 1.6986 C.ar 1 <1> 0.0524 15 C15 1.5492 0.1957 2.2006 C.ar 1 <1> -0.0423 16 C16 0.6726 1.0025 1.4652 C.ar 1 <1> -0.0543 17 O17 2.7983 -1.8408 2.4182 O.3 1 <1> -0.3701 18 C18 3.1781 -3.1016 1.8603 C.3 1 <1> 0.0297 19 C19 1.2142 2.4108 -1.7444 C.ar 1 <1> 0.0284 20 C20 1.9908 3.2891 -0.9792 C.ar 1 <1> -0.0506 21 C21 3.3690 3.3842 -1.2062 C.ar 1 <1> -0.0419 22 C22 3.9706 2.6009 -2.1984 C.ar 1 <1> 0.0525 23 C23 3.1941 1.7226 -2.9636 C.ar 1 <1> -0.0419 24 C24 1.8159 1.6276 -2.7366 C.ar 1 <1> -0.0506 25 O25 5.3193 2.6939 -2.4206 O.3 1 <1> -0.3701 26 C26 6.0730 3.5968 -1.6072 C.3 1 <1> 0.0297 27 O27 -3.2565 3.7316 -2.6604 O.3 1 <1> -0.1245 28 H28 -4.9686 2.5661 -1.3574 H 1 <1> 0.2216 29 H29 -4.4932 0.0578 0.0115 H 1 <1> 0.0616 30 H30 -4.4434 1.3950 1.2175 H 1 <1> 0.0616 31 H31 -6.8606 1.7499 -0.4738 H 1 <1> 0.0590 32 H32 -8.0983 0.4357 1.1513 H 1 <1> 0.0532 33 H33 -6.4762 -0.2163 1.8595 H 1 <1> 0.0532 34 H34 0.2030 -1.0255 -1.2319 H 1 <1> 0.0589 35 H35 1.7581 -2.4571 0.0728 H 1 <1> 0.0596 36 H36 1.9249 0.5365 3.1586 H 1 <1> 0.0596 37 H37 0.3696 1.9680 1.8538 H 1 <1> 0.0589 38 H38 3.8639 -3.6086 2.5550 H 1 <1> 0.0488 39 H39 2.2876 -3.7303 1.7134 H 1 <1> 0.0488 40 H40 3.6910 -2.9474 0.8995 H 1 <1> 0.0488 41 H41 1.5250 3.8956 -0.2109 H 1 <1> 0.0594 42 H42 3.9703 4.0643 -0.6137 H 1 <1> 0.0596 43 H43 3.6600 1.1161 -3.7318 H 1 <1> 0.0596 44 H44 1.2146 0.9476 -3.3291 H 1 <1> 0.0594 45 H45 7.1299 3.5537 -1.9091 H 1 <1> 0.0488 46 H46 5.7029 4.6235 -1.7445 H 1 <1> 0.0488 47 H47 5.9906 3.3067 -0.5494 H 1 <1> 0.0488 48 H48 -4.1454 3.5421 -2.3840 H 1 <1> 0.3676 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 1 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 4 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 11 ar 18 14 17 1 19 17 18 1 20 3 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 19 ar 27 22 25 1 28 25 26 1 29 1 27 1 30 7 28 1 31 8 29 1 32 8 30 1 33 9 31 1 34 10 32 1 35 10 33 1 36 12 34 1 37 13 35 1 38 15 36 1 39 16 37 1 40 18 38 1 41 18 39 1 42 18 40 1 43 20 41 1 44 21 42 1 45 23 43 1 46 24 44 1 47 26 45 1 48 26 46 1 49 26 47 1 50 27 48 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 91 92 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:30 2004 @MOLECULE 91 92 1 181 182 1 0 0 SMALL GASTEIGER @ATOM 1 P1 -0.2826 4.7304 -0.5475 P.3 1 <1> 0.0636 2 O2 -0.4707 3.6608 -1.5382 O.co2 1 <1> -0.6335 3 O3 -1.0566 4.3663 0.7691 O.3 1 <1> -0.3233 4 C4 -0.6384 3.1086 1.3059 C.3 1 <1> 0.1881 5 O5 0.5589 3.2971 2.0647 O.3 1 <1> -0.3406 6 C6 0.3604 4.2345 3.1262 C.3 1 <1> 0.1132 7 C7 -0.6947 3.7405 4.1333 C.3 1 <1> 0.1111 8 C8 -2.0127 3.3923 3.4169 C.3 1 <1> 0.1229 9 C9 -1.7734 2.5244 2.1674 C.3 1 <1> 0.1163 10 N10 -3.0086 2.4327 1.3756 N.am 1 <1> -0.2893 11 C11 -3.5770 1.2489 1.1647 C.2 1 <1> 0.1906 12 O12 -3.0191 0.2219 1.5480 O.2 1 <1> -0.3388 13 C13 -4.9071 1.1657 0.4548 C.3 1 <1> 0.0135 14 O14 -2.8662 2.6868 4.3216 O.3 1 <1> -0.2945 15 C15 -4.1855 2.9727 4.3018 C.2 1 <1> 0.2574 16 O16 -4.6230 3.7782 3.4966 O.2 1 <1> -0.2964 17 C17 -5.1195 2.2957 5.2762 C.3 1 <1> 0.0724 18 C18 -6.5456 2.7927 5.0437 C.3 1 <1> 0.0693 19 O19 -6.5953 4.2081 5.2409 O.3 1 <1> -0.3907 20 C20 -7.4908 2.1076 6.0297 C.3 1 <1> -0.0258 21 C21 -8.9169 2.6045 5.7972 C.3 1 <1> -0.0507 22 C22 -9.8620 1.9194 6.7832 C.3 1 <1> -0.0530 23 C23 -11.2882 2.4163 6.5507 C.3 1 <1> -0.0531 24 C24 -12.2333 1.7313 7.5367 C.3 1 <1> -0.0531 25 C25 -13.6595 2.2282 7.3042 C.3 1 <1> -0.0531 26 C26 -14.6046 1.5431 8.2902 C.3 1 <1> -0.0531 27 C27 -16.0308 2.0400 8.0578 C.3 1 <1> -0.0531 28 C28 -16.9759 1.3549 9.0437 C.3 1 <1> -0.0533 29 C29 -18.4020 1.8519 8.8113 C.3 1 <1> -0.0559 30 C30 -19.3459 1.1677 9.7959 C.3 1 <1> -0.0653 31 O31 -0.9410 4.7673 5.0976 O.3 1 <1> -0.3867 32 C32 1.6836 4.4957 3.8444 C.3 1 <1> 0.0795 33 O33 2.6765 4.8795 2.8895 O.3 1 <1> -0.3463 34 C34 3.8736 5.3442 3.5189 C.3 1 <1> 0.1843 35 O35 3.8672 6.7740 3.5415 O.3 1 <1> -0.3408 36 C36 5.0133 7.2890 4.2241 C.3 1 <1> 0.1128 37 C37 6.3234 6.8918 3.5187 C.3 1 <1> 0.1111 38 C38 6.4013 5.3653 3.3305 C.3 1 <1> 0.1229 39 C39 5.0924 4.7914 2.7569 C.3 1 <1> 0.1160 40 N40 5.1105 3.3236 2.8357 N.am 1 <1> -0.2890 41 C41 5.1909 2.5989 1.7234 C.2 1 <1> 0.1961 42 O42 5.1640 3.1525 0.6254 O.2 1 <1> -0.3385 43 C43 5.3151 1.0964 1.8086 C.3 1 <1> 0.0512 44 C44 5.3311 0.5060 0.3994 C.3 1 <1> 0.0647 45 O45 4.0771 0.7612 -0.2386 O.3 1 <1> -0.3912 46 C46 5.5632 -1.0021 0.4817 C.3 1 <1> -0.0263 47 C47 5.6333 -1.5843 -0.9293 C.3 1 <1> -0.0507 48 C48 5.7768 -3.1033 -0.8469 C.3 1 <1> -0.0530 49 C49 5.6671 -3.7021 -2.2485 C.3 1 <1> -0.0531 50 C50 5.8900 -5.2120 -2.1762 C.3 1 <1> -0.0531 51 C51 5.7803 -5.8107 -3.5778 C.3 1 <1> -0.0531 52 C52 6.0033 -7.3206 -3.5055 C.3 1 <1> -0.0531 53 C53 5.8936 -7.9193 -4.9070 C.3 1 <1> -0.0531 54 C54 6.1165 -9.4293 -4.8347 C.3 1 <1> -0.0533 55 C55 6.0068 -10.0280 -6.2363 C.3 1 <1> -0.0559 56 C56 6.2295 -11.5359 -6.1641 C.3 1 <1> -0.0653 57 O57 7.4781 5.0566 2.4416 O.3 1 <1> -0.2945 58 C58 8.2415 3.9789 2.7212 C.2 1 <1> 0.2574 59 O59 7.9753 3.2754 3.6817 O.2 1 <1> -0.2964 60 C60 9.4249 3.6442 1.8450 C.3 1 <1> 0.0724 61 C61 10.1440 2.4185 2.4067 C.3 1 <1> 0.0693 62 O62 10.6836 2.7305 3.6936 O.3 1 <1> -0.3907 63 C63 11.2766 2.0158 1.4634 C.3 1 <1> -0.0258 64 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6.1489 -3.2862 -0.9041 H 1 <1> 0.0265 134 H134 4.5634 -3.4539 -1.7424 H 1 <1> 0.0265 135 H135 5.7195 -3.2558 -3.9399 H 1 <1> 0.0265 136 H136 7.3005 -3.1311 -3.0857 H 1 <1> 0.0265 137 H137 6.9288 -5.3651 -2.0719 H 1 <1> 0.0265 138 H138 5.3478 -5.4898 -2.9260 H 1 <1> 0.0265 139 H139 6.5133 -5.3119 -5.1094 H 1 <1> 0.0265 140 H140 8.0944 -5.1873 -4.2552 H 1 <1> 0.0265 141 H141 7.7227 -7.4214 -3.2413 H 1 <1> 0.0265 142 H142 6.1417 -7.5461 -4.0956 H 1 <1> 0.0265 143 H143 7.3073 -7.3682 -6.2788 H 1 <1> 0.0265 144 H144 8.8883 -7.2436 -5.4246 H 1 <1> 0.0265 145 H145 8.5166 -9.4776 -4.4107 H 1 <1> 0.0265 146 H146 6.9355 -9.6022 -5.2650 H 1 <1> 0.0265 147 H147 8.1012 -9.4246 -7.4482 H 1 <1> 0.0263 148 H148 9.6822 -9.2999 -6.5940 H 1 <1> 0.0263 149 H149 9.2571 -11.6053 -7.3703 H 1 <1> 0.0230 150 H150 9.3112 -11.5340 -5.5815 H 1 <1> 0.0230 151 H151 7.7302 -11.6587 -6.4357 H 1 <1> 0.0230 152 H152 8.7569 3.3629 1.3037 H 1 <1> 0.0458 153 H153 9.4626 4.6923 2.2934 H 1 <1> 0.0458 154 H154 10.0833 2.6202 5.0877 H 1 <1> 0.2098 155 H155 10.8788 2.2708 1.5770 H 1 <1> 0.0290 156 H156 11.6075 3.2937 2.8683 H 1 <1> 0.0290 157 H157 11.7067 1.4086 4.3960 H 1 <1> 0.0266 158 H158 10.7649 0.3751 3.2604 H 1 <1> 0.0266 159 H159 12.5937 0.5722 1.5825 H 1 <1> 0.0265 160 H160 13.5387 1.5747 2.7430 H 1 <1> 0.0265 161 H161 13.5383 -0.3028 4.3654 H 1 <1> 0.0265 162 H162 12.5932 -1.3053 3.2049 H 1 <1> 0.0265 163 H163 14.4295 -1.1173 1.5468 H 1 <1> 0.0265 164 H164 15.3746 -0.1147 2.7072 H 1 <1> 0.0265 165 H165 15.3743 -1.9922 4.3297 H 1 <1> 0.0265 166 H166 14.4292 -2.9947 3.1693 H 1 <1> 0.0265 167 H167 16.2656 -2.8066 1.5111 H 1 <1> 0.0265 168 H168 17.2107 -1.8041 2.6716 H 1 <1> 0.0265 169 H169 17.2101 -3.6816 4.2940 H 1 <1> 0.0265 170 H170 16.2651 -4.6841 3.1335 H 1 <1> 0.0265 171 H171 18.1016 -4.4960 1.4755 H 1 <1> 0.0265 172 H172 19.0466 -3.4935 2.6361 H 1 <1> 0.0265 173 H173 19.0461 -5.3709 4.2583 H 1 <1> 0.0263 174 H174 18.1011 -6.3734 3.0978 H 1 <1> 0.0263 175 H175 20.5122 -6.8944 2.9824 H 1 <1> 0.0230 176 H176 19.9378 -6.1866 1.4407 H 1 <1> 0.0230 177 H177 20.8828 -5.1841 2.6012 H 1 <1> 0.0230 178 H178 6.1043 8.0715 4.2814 H 1 <1> 0.2100 179 H179 4.4690 9.0320 4.3353 H 1 <1> 0.0584 180 H180 3.9907 9.1778 2.6048 H 1 <1> 0.0584 181 H181 2.3842 9.9901 4.0547 H 1 <1> 0.2095 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 78 1 5 4 5 1 6 5 6 1 7 6 79 1 8 6 7 1 9 7 80 1 10 7 8 1 11 8 81 1 12 8 9 1 13 9 82 1 14 9 4 1 15 9 10 1 16 10 11 1 17 11 12 1 18 8 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 16 17 1 23 17 83 1 24 17 18 1 25 17 19 1 26 19 20 1 27 20 21 1 28 21 22 1 29 22 23 1 30 23 24 1 31 24 25 1 32 25 26 1 33 26 27 1 34 27 28 1 35 28 29 1 36 7 30 1 37 6 31 1 38 31 32 1 39 32 33 1 40 33 84 1 41 33 34 1 42 34 35 1 43 35 85 1 44 35 36 1 45 36 86 1 46 36 37 1 47 37 87 1 48 37 38 1 49 38 88 1 50 38 33 1 51 38 39 1 52 39 40 1 53 40 41 2 54 40 42 1 55 42 43 1 56 43 89 1 57 43 44 1 58 43 45 1 59 45 46 1 60 46 47 1 61 47 48 1 62 48 49 1 63 49 50 1 64 50 51 1 65 51 52 1 66 52 53 1 67 53 54 1 68 54 55 1 69 37 56 1 70 56 57 1 71 57 58 2 72 57 59 1 73 59 60 1 74 60 90 1 75 60 61 1 76 60 62 1 77 62 63 1 78 63 64 1 79 64 65 1 80 65 66 1 81 66 67 1 82 67 68 1 83 68 69 1 84 69 70 1 85 70 71 1 86 71 72 1 87 36 73 1 88 35 74 1 89 74 75 1 90 1 76 1 91 1 77 1 92 10 91 1 93 10 92 1 94 11 93 1 95 11 94 1 96 12 95 1 97 16 96 1 98 16 97 1 99 18 98 1 100 19 99 1 101 19 100 1 102 20 101 1 103 20 102 1 104 21 103 1 105 21 104 1 106 22 105 1 107 22 106 1 108 23 107 1 109 23 108 1 110 24 109 1 111 24 110 1 112 25 111 1 113 25 112 1 114 26 113 1 115 26 114 1 116 27 115 1 117 27 116 1 118 28 117 1 119 28 118 1 120 29 119 1 121 29 120 1 122 29 121 1 123 30 122 1 124 31 123 1 125 31 124 1 126 39 125 1 127 42 126 1 128 42 127 1 129 44 128 1 130 45 129 1 131 45 130 1 132 46 131 1 133 46 132 1 134 47 133 1 135 47 134 1 136 48 135 1 137 48 136 1 138 49 137 1 139 49 138 1 140 50 139 1 141 50 140 1 142 51 141 1 143 51 142 1 144 52 143 1 145 52 144 1 146 53 145 1 147 53 146 1 148 54 147 1 149 54 148 1 150 55 149 1 151 55 150 1 152 55 151 1 153 59 152 1 154 59 153 1 155 61 154 1 156 62 155 1 157 62 156 1 158 63 157 1 159 63 158 1 160 64 159 1 161 64 160 1 162 65 161 1 163 65 162 1 164 66 163 1 165 66 164 1 166 67 165 1 167 67 166 1 168 68 167 1 169 68 168 1 170 69 169 1 171 69 170 1 172 70 171 1 173 70 172 1 174 71 173 1 175 71 174 1 176 72 175 1 177 72 176 1 178 72 177 1 179 73 178 1 180 74 179 1 181 74 180 1 182 75 181 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 30 33 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:30 2004 @MOLECULE 30 33 1 50 53 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.4127 3.4717 1.6614 N.ar 1 <1> 0.0590 2 N2 2.6173 3.5847 1.0403 N.ar 1 <1> 0.0559 3 C3 2.8887 2.8599 -0.0536 C.ar 1 <1> 0.3515 4 N4 1.9854 2.0100 -0.5609 N.ar 1 <1> -0.1728 5 C5 0.7827 1.8587 0.0102 C.ar 1 <1> 0.1711 6 C6 0.4658 2.6004 1.1546 C.ar 1 <1> 0.2711 7 C7 -0.8542 2.4551 1.8079 C.ar 1 <1> 0.0810 8 C8 -1.9326 3.2441 1.3901 C.ar 1 <1> -0.0270 9 C9 -3.1813 3.1067 2.0082 C.ar 1 <1> -0.0313 10 C10 -3.3515 2.1803 3.0440 C.ar 1 <1> 0.0607 11 C11 -2.2731 1.3913 3.4617 C.ar 1 <1> -0.0313 12 C12 -1.0244 1.5288 2.8437 C.ar 1 <1> -0.0270 13 O13 -4.5734 2.0458 3.6487 O.3 1 <1> -0.3668 14 C14 -5.6478 2.8655 3.1810 C.3 1 <1> 0.0305 15 C15 -0.2025 0.9153 -0.5639 C.ar 1 <1> 0.0307 16 C16 -0.2539 -0.4072 -0.1072 C.ar 1 <1> -0.0437 17 C17 -1.1859 -1.2996 -0.6504 C.ar 1 <1> -0.0347 18 C18 -2.0665 -0.8696 -1.6502 C.ar 1 <1> 0.0598 19 C19 -2.0151 0.4528 -2.1069 C.ar 1 <1> -0.0347 20 C20 -1.0831 1.3453 -1.5637 C.ar 1 <1> -0.0437 21 O21 -2.9785 -1.7429 -2.1817 O.3 1 <1> -0.3669 22 C22 -3.0008 -3.0804 -1.6762 C.3 1 <1> 0.0305 23 O23 4.1088 2.9899 -0.6629 O.3 1 <1> -0.2620 24 C24 5.1115 2.1370 -0.2833 C.ar 1 <1> 0.0818 25 C25 5.9408 2.4675 0.7951 C.ar 1 <1> -0.0290 26 C26 6.9654 1.5959 1.1830 C.ar 1 <1> -0.0536 27 C27 7.1606 0.3937 0.4926 C.ar 1 <1> -0.0555 28 C28 6.3313 0.0632 -0.5858 C.ar 1 <1> -0.0536 29 C29 5.3067 0.9348 -0.9738 C.ar 1 <1> -0.0290 30 O30 1.1535 4.1767 2.7225 O.3 1 <1> -0.1283 31 H31 -1.8008 3.9614 0.5881 H 1 <1> 0.0675 32 H32 -4.0163 3.7176 1.6848 H 1 <1> 0.0640 33 H33 -2.4049 0.6739 4.2636 H 1 <1> 0.0640 34 H34 -0.1893 0.9180 3.1672 H 1 <1> 0.0675 35 H35 -6.5520 2.6381 3.7647 H 1 <1> 0.0489 36 H36 -5.3941 3.9277 3.3128 H 1 <1> 0.0489 37 H37 -5.8448 2.6559 2.1193 H 1 <1> 0.0489 38 H38 0.4279 -0.7402 0.6670 H 1 <1> 0.0633 39 H39 -1.2257 -2.3235 -0.2968 H 1 <1> 0.0635 40 H40 -2.6969 0.7857 -2.8811 H 1 <1> 0.0635 41 H41 -1.0434 2.3692 -1.9173 H 1 <1> 0.0633 42 H42 -3.7819 -3.6490 -2.2021 H 1 <1> 0.0489 43 H43 -2.0279 -3.5633 -1.8500 H 1 <1> 0.0489 44 H44 -3.2279 -3.0709 -0.6000 H 1 <1> 0.0489 45 H45 5.7896 3.3983 1.3298 H 1 <1> 0.0673 46 H46 7.6076 1.8519 2.0179 H 1 <1> 0.0651 47 H47 7.9539 -0.2812 0.7930 H 1 <1> 0.0651 48 H48 6.4825 -0.8676 -1.1204 H 1 <1> 0.0651 49 H49 4.6645 0.6789 -1.8088 H 1 <1> 0.0673 50 H50 0.2751 3.9735 3.0218 H 1 <1> 0.3679 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 1 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 7 ar 14 10 13 1 15 13 14 1 16 5 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 15 ar 23 18 21 1 24 21 22 1 25 3 23 1 26 23 24 1 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 29 24 ar 33 1 30 1 34 8 31 1 35 9 32 1 36 11 33 1 37 12 34 1 38 14 35 1 39 14 36 1 40 14 37 1 41 16 38 1 42 17 39 1 43 19 40 1 44 20 41 1 45 22 42 1 46 22 43 1 47 22 44 1 48 25 45 1 49 26 46 1 50 27 47 1 51 28 48 1 52 29 49 1 53 30 50 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 28 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:30 2004 @MOLECULE 26 28 1 44 46 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -3.1484 2.8666 -1.8705 N.ar 1 <1> 0.1026 2 N2 -1.8042 2.9326 -2.0663 N.ar 1 <1> 0.0161 3 C3 -0.9763 2.1540 -1.3564 C.ar 1 <1> 0.2082 4 C4 -1.5032 1.2688 -0.4084 C.ar 1 <1> 0.1509 5 N5 -2.8296 1.2142 -0.2258 N.ar 1 <1> -0.1297 6 C6 -3.6628 1.9901 -0.9324 C.ar 1 <1> 0.4377 7 N7 -5.0448 1.9139 -0.7226 N.2 1 <1> -0.0276 8 N8 -5.5631 1.1667 0.1351 N.2 1 <1> -0.1728 9 C9 -7.0236 1.1389 0.2997 C.3 1 <1> 0.0499 10 C10 -0.6037 0.4015 0.3847 C.ar 1 <1> 0.0180 11 C11 -0.2256 -0.8527 -0.1094 C.ar 1 <1> -0.0475 12 C12 0.6253 -1.6732 0.6408 C.ar 1 <1> -0.0359 13 C13 1.0981 -1.2395 1.8852 C.ar 1 <1> 0.0589 14 C14 0.7200 0.0147 2.3793 C.ar 1 <1> -0.0359 15 C15 -0.1309 0.8352 1.6291 C.ar 1 <1> -0.0475 16 O16 1.9308 -2.0424 2.6193 O.3 1 <1> -0.3673 17 C17 2.2980 -3.3101 2.0691 C.3 1 <1> 0.0304 18 C18 0.4858 2.2294 -1.5732 C.ar 1 <1> 0.0376 19 C19 1.2648 3.0956 -0.7967 C.ar 1 <1> -0.0438 20 C20 2.6479 3.1669 -1.0017 C.ar 1 <1> -0.0355 21 C21 3.2519 2.3721 -1.9833 C.ar 1 <1> 0.0590 22 C22 2.4729 1.5060 -2.7597 C.ar 1 <1> -0.0355 23 C23 1.0899 1.4346 -2.5547 C.ar 1 <1> -0.0438 24 O24 4.6054 2.4419 -2.1839 O.3 1 <1> -0.3673 25 C25 5.3612 3.3331 -1.3596 C.3 1 <1> 0.0304 26 O26 -3.9467 3.6244 -2.5622 O.3 1 <1> -0.1206 27 H27 -7.2807 0.4256 1.0966 H 1 <1> 0.0487 28 H28 -7.3884 2.1376 0.5816 H 1 <1> 0.0487 29 H29 -7.5006 0.8161 -0.6374 H 1 <1> 0.0487 30 H30 -0.5917 -1.1885 -1.0729 H 1 <1> 0.0623 31 H31 0.9181 -2.6443 0.2582 H 1 <1> 0.0630 32 H32 1.0861 0.3505 3.3428 H 1 <1> 0.0630 33 H33 -0.4237 1.8063 2.0117 H 1 <1> 0.0623 34 H34 2.9639 -3.8277 2.7753 H 1 <1> 0.0489 35 H35 1.3994 -3.9239 1.9088 H 1 <1> 0.0489 36 H36 2.8287 -3.1660 1.1164 H 1 <1> 0.0489 37 H37 0.7971 3.7111 -0.0368 H 1 <1> 0.0628 38 H38 3.2511 3.8375 -0.4004 H 1 <1> 0.0630 39 H39 2.9406 0.8906 -3.5197 H 1 <1> 0.0630 40 H40 0.4868 0.7639 -3.1559 H 1 <1> 0.0628 41 H41 6.4219 3.2716 -1.6444 H 1 <1> 0.0489 42 H42 5.0108 4.3657 -1.5040 H 1 <1> 0.0489 43 H43 5.2569 3.0460 -0.3029 H 1 <1> 0.0489 44 H44 -4.8430 3.4503 -2.2998 H 1 <1> 0.3695 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 1 ar 7 6 7 1 8 7 8 2 9 8 9 1 10 4 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 10 ar 17 13 16 1 18 16 17 1 19 3 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 18 ar 26 21 24 1 27 24 25 1 28 1 26 1 29 9 27 1 30 9 28 1 31 9 29 1 32 11 30 1 33 12 31 1 34 14 32 1 35 15 33 1 36 17 34 1 37 17 35 1 38 17 36 1 39 19 37 1 40 20 38 1 41 22 39 1 42 23 40 1 43 25 41 1 44 25 42 1 45 25 43 1 46 26 44 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 24 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:30 2004 @MOLECULE 22 24 1 37 39 1 0 0 SMALL GASTEIGER @ATOM 1 N1 4.9344 2.7871 1.6579 N.ar 1 <1> -0.1553 2 N2 3.6466 2.9651 2.0218 N.ar 1 <1> -0.1666 3 C3 2.6743 2.2663 1.4202 C.ar 1 <1> 0.1277 4 C4 3.0133 1.3539 0.4140 C.ar 1 <1> 0.1089 5 N5 4.3014 1.2019 0.0774 N.ar 1 <1> -0.2356 6 C6 5.2551 1.9129 0.6943 C.ar 1 <1> 0.1304 7 C7 1.9624 0.5672 -0.2694 C.ar 1 <1> 0.0191 8 C8 1.5493 -0.6600 0.2628 C.ar 1 <1> -0.0408 9 C9 0.5551 -1.4042 -0.3837 C.ar 1 <1> -0.0288 10 C10 -0.0259 -0.9212 -1.5622 C.ar 1 <1> 0.0663 11 C11 0.3872 0.3061 -2.0944 C.ar 1 <1> -0.0288 12 C12 1.3814 1.0503 -1.4480 C.ar 1 <1> -0.0408 13 O13 -0.9987 -1.6494 -2.1948 O.3 1 <1> -0.3640 14 C14 -1.3956 -2.8917 -1.6082 C.3 1 <1> 0.0313 15 C15 1.2605 2.4566 1.8143 C.ar 1 <1> 0.0234 16 C16 0.4657 3.3916 1.1404 C.ar 1 <1> -0.0402 17 C17 -0.8717 3.5716 1.5132 C.ar 1 <1> -0.0287 18 C18 -1.4143 2.8166 2.5600 C.ar 1 <1> 0.0663 19 C19 -0.6195 1.8817 3.2339 C.ar 1 <1> -0.0287 20 C20 0.7179 1.7017 2.8611 C.ar 1 <1> -0.0402 21 O21 -2.7230 2.9928 2.9248 O.3 1 <1> -0.3640 22 C22 -3.4987 3.9513 2.2006 C.3 1 <1> 0.0313 23 H23 6.2932 1.7800 0.4119 H 1 <1> 0.1318 24 H24 1.9992 -1.0340 1.1754 H 1 <1> 0.0662 25 H25 0.2352 -2.3544 0.0283 H 1 <1> 0.0668 26 H26 -0.0627 0.6801 -3.0069 H 1 <1> 0.0668 27 H27 1.7013 2.0005 -1.8601 H 1 <1> 0.0662 28 H28 -2.1780 -3.3486 -2.2321 H 1 <1> 0.0490 29 H29 -0.5346 -3.5743 -1.5567 H 1 <1> 0.0490 30 H30 -1.7978 -2.7185 -0.5992 H 1 <1> 0.0490 31 H31 0.8858 3.9762 0.3300 H 1 <1> 0.0663 32 H32 -1.4871 4.2955 0.9914 H 1 <1> 0.0668 33 H33 -1.0396 1.2972 4.0444 H 1 <1> 0.0668 34 H34 1.3333 0.9778 3.3830 H 1 <1> 0.0663 35 H35 -4.5182 3.9721 2.6130 H 1 <1> 0.0490 36 H36 -3.0506 4.9507 2.3027 H 1 <1> 0.0490 37 H37 -3.5477 3.6689 1.1386 H 1 <1> 0.0490 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 1 ar 7 4 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 7 ar 14 10 13 1 15 13 14 1 16 3 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 15 ar 23 18 21 1 24 21 22 1 25 6 23 1 26 8 24 1 27 9 25 1 28 11 26 1 29 12 27 1 30 14 28 1 31 14 29 1 32 14 30 1 33 16 31 1 34 17 32 1 35 19 33 1 36 20 34 1 37 22 35 1 38 22 36 1 39 22 37 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 16 16 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:30 2004 @MOLECULE 16 16 1 38 38 1 0 0 SMALL GASTEIGER @ATOM 1 C1 4.1309 1.6333 -0.8579 C.3 1 <1> -0.0352 2 C2 4.0068 0.3827 0.3455 C.ar 1 <1> -0.0170 3 C3 2.7513 -0.1247 0.7008 C.ar 1 <1> 0.0716 4 C4 2.6514 -1.1310 1.6690 C.ar 1 <1> -0.0279 5 C5 3.8070 -1.6299 2.2819 C.ar 1 <1> -0.0526 6 C6 5.0625 -1.1225 1.9266 C.ar 1 <1> -0.0544 7 C7 5.1624 -0.1162 0.9584 C.ar 1 <1> -0.0497 8 O8 1.6204 0.3634 0.1010 O.3 1 <1> -0.3568 9 C9 0.3595 -0.1764 0.5055 C.3 1 <1> 0.0738 10 C10 -0.7612 0.5045 -0.2788 C.3 1 <1> 0.1154 11 O11 -0.7127 1.9155 -0.0519 O.3 1 <1> -0.3845 12 C12 -2.1113 -0.0399 0.1857 C.3 1 <1> -0.0049 13 N13 -3.1870 0.5827 -0.5994 N.4 1 <1> 0.2306 14 C14 -4.4732 0.3767 0.0819 C.3 1 <1> -0.0283 15 C15 -5.5673 1.1450 -0.6538 C.3 1 <1> -0.0219 16 C16 -4.8128 -1.1110 0.0884 C.3 1 <1> -0.0219 17 H17 5.1906 1.8944 -0.9951 H 1 <1> 0.0283 18 H18 3.7236 1.2749 -1.8147 H 1 <1> 0.0283 19 H19 3.5816 2.5273 -0.5278 H 1 <1> 0.0283 20 H20 1.6793 -1.5239 1.9441 H 1 <1> 0.0678 21 H21 3.7297 -2.4091 3.0316 H 1 <1> 0.0656 22 H22 5.9573 -1.5088 2.4012 H 1 <1> 0.0656 23 H23 6.1345 0.2767 0.6833 H 1 <1> 0.0659 24 H24 0.3328 -1.2566 0.2995 H 1 <1> 0.0554 25 H25 0.2034 0.0046 1.5792 H 1 <1> 0.0554 26 H26 -0.6464 0.2947 -1.3525 H 1 <1> 0.0667 27 H27 -1.4118 2.3318 -0.5423 H 1 <1> 0.2101 28 H28 -2.1458 -1.1291 0.0359 H 1 <1> 0.0840 29 H29 -2.2634 0.1975 1.2489 H 1 <1> 0.0840 30 H30 -3.0183 1.5727 -0.6854 H 1 <1> 0.2017 31 H31 -3.2310 0.1608 -1.5138 H 1 <1> 0.2017 32 H32 -4.4052 0.7278 1.1221 H 1 <1> 0.0845 33 H33 -6.5256 0.9856 -0.1379 H 1 <1> 0.0284 34 H34 -5.3353 2.2202 -0.6541 H 1 <1> 0.0284 35 H35 -5.6520 0.7793 -1.6877 H 1 <1> 0.0284 36 H36 -5.7759 -1.2563 0.5996 H 1 <1> 0.0284 37 H37 -4.8959 -1.4813 -0.9440 H 1 <1> 0.0284 38 H38 -4.0338 -1.6712 0.6262 H 1 <1> 0.0284 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 3 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 10 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 14 16 1 17 1 17 1 18 1 18 1 19 1 19 1 20 4 20 1 21 5 21 1 22 6 22 1 23 7 23 1 24 9 24 1 25 9 25 1 26 10 26 1 27 11 27 1 28 12 28 1 29 12 29 1 30 13 30 1 31 13 31 1 32 14 32 1 33 15 33 1 34 15 34 1 35 15 35 1 36 16 36 1 37 16 37 1 38 16 38 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 11 11 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:30 2004 @MOLECULE 11 11 1 22 22 1 0 0 SMALL GASTEIGER @ATOM 1 C1 4.5313 -0.0221 -0.4629 C.3 1 <1> -0.0581 2 C2 3.3601 1.1972 -0.9869 C.3 1 <1> -0.0089 3 C3 2.0352 0.9475 -0.3068 C.2 1 <1> 0.0442 4 N4 1.1066 0.0366 -0.8245 N.2 1 <1> -0.2371 5 C5 -0.0279 -0.1231 -0.1690 C.2 1 <1> 0.2087 6 S6 0.0848 0.9687 1.2196 S.3 1 <1> -0.0439 7 C7 1.6942 1.5876 0.8200 C.2 1 <1> 0.0074 8 N8 -1.0601 -0.9480 -0.4909 N.pl3 1 <1> -0.1768 9 C9 -1.9494 -0.5812 -1.4522 C.cat 1 <1> 0.3303 10 N10 -1.8836 0.6238 -1.9870 N.pl3 1 <1> -0.2502 11 N11 -2.9066 -1.4559 -1.8625 N.pl3 1 <1> -0.2502 12 H12 5.4929 0.1669 -0.9626 H 1 <1> 0.0235 13 H13 4.6753 0.0396 0.6259 H 1 <1> 0.0235 14 H14 4.1760 -1.0261 -0.7380 H 1 <1> 0.0235 15 H15 3.7178 2.2004 -0.7121 H 1 <1> 0.0348 16 H16 3.2186 1.1348 -2.0759 H 1 <1> 0.0348 17 H17 2.2781 2.3253 1.3685 H 1 <1> 0.0811 18 H18 -1.1683 -1.8506 -0.0066 H 1 <1> 0.2529 19 H19 -2.5571 0.9016 -2.7151 H 1 <1> 0.2401 20 H20 -1.1587 1.2863 -1.6762 H 1 <1> 0.2401 21 H21 -2.9580 -2.3962 -1.4452 H 1 <1> 0.2401 22 H22 -3.5802 -1.1781 -2.5905 H 1 <1> 0.2401 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 5 6 1 6 6 7 1 7 7 3 2 8 5 8 1 9 8 9 1 10 9 10 1 11 9 11 1 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 7 17 1 18 8 18 1 19 10 19 1 20 10 20 1 21 11 21 1 22 11 22 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 25 27 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:30 2004 @MOLECULE 25 27 1 51 53 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.1564 -0.5514 1.6804 N.4 1 <1> 0.2311 2 C2 -3.3662 -0.1493 0.9485 C.3 1 <1> -0.0214 3 C3 -4.5884 -0.8138 1.5805 C.3 1 <1> 0.0152 4 C4 -5.8230 -0.4526 0.7897 C.ar 1 <1> -0.0421 5 C5 -6.5935 0.6554 1.1621 C.ar 1 <1> -0.0584 6 C6 -7.7382 0.9902 0.4289 C.ar 1 <1> -0.0615 7 C7 -8.1123 0.2171 -0.6767 C.ar 1 <1> -0.0617 8 C8 -7.3418 -0.8909 -1.0490 C.ar 1 <1> -0.0615 9 C9 -6.1971 -1.2258 -0.3159 C.ar 1 <1> -0.0584 10 C10 -3.5205 1.3674 1.0150 C.3 1 <1> -0.0213 11 C11 -0.9690 -0.0288 0.9891 C.3 1 <1> -0.0049 12 C12 0.2745 -0.7651 1.4854 C.3 1 <1> 0.1154 13 O13 0.1603 -2.1563 1.1751 O.3 1 <1> -0.3845 14 C14 1.5138 -0.1905 0.8006 C.3 1 <1> 0.0735 15 O15 2.6730 -0.9074 1.2334 O.3 1 <1> -0.3577 16 C16 3.8878 -0.5354 0.7209 C.ar 1 <1> 0.0738 17 C17 5.0485 -1.2165 1.1066 C.ar 1 <1> 0.0144 18 C18 6.2900 -0.8363 0.5829 C.ar 1 <1> -0.0099 19 C19 6.3707 0.2250 -0.3265 C.ar 1 <1> -0.0494 20 C20 5.2100 0.9061 -0.7122 C.ar 1 <1> -0.0548 21 C21 3.9685 0.5259 -0.1885 C.ar 1 <1> -0.0303 22 C22 7.4507 -1.5175 0.9687 C.ar 1 <1> -0.0495 23 C23 7.3699 -2.5788 1.8781 C.ar 1 <1> -0.0569 24 C24 6.1285 -2.9590 2.4018 C.ar 1 <1> -0.0569 25 C25 4.9678 -2.2779 2.0161 C.ar 1 <1> -0.0474 26 H26 -2.1816 -0.1752 2.6152 H 1 <1> 0.2017 27 H27 -2.0969 -1.5570 1.7161 H 1 <1> 0.2017 28 H28 -3.2815 -0.4495 -0.1063 H 1 <1> 0.0851 29 H29 -4.4660 -1.9069 1.5698 H 1 <1> 0.0368 30 H30 -4.7121 -0.4604 2.6148 H 1 <1> 0.0368 31 H31 -6.3038 1.2540 2.0181 H 1 <1> 0.0620 32 H32 -8.3349 1.8480 0.7173 H 1 <1> 0.0618 33 H33 -8.9986 0.4764 -1.2445 H 1 <1> 0.0618 34 H34 -7.6316 -1.4896 -1.9050 H 1 <1> 0.0618 35 H35 -5.6005 -2.0837 -0.6043 H 1 <1> 0.0620 36 H36 -4.4274 1.6596 0.4653 H 1 <1> 0.0284 37 H37 -3.6174 1.6890 2.0624 H 1 <1> 0.0284 38 H38 -2.6491 1.8537 0.5524 H 1 <1> 0.0284 39 H39 -1.0681 -0.1880 -0.0948 H 1 <1> 0.0840 40 H40 -0.8558 1.0445 1.2017 H 1 <1> 0.0840 41 H41 0.3782 -0.6322 2.5724 H 1 <1> 0.0667 42 H42 0.9363 -2.6073 1.4864 H 1 <1> 0.2101 43 H43 1.4185 -0.2931 -0.2904 H 1 <1> 0.0554 44 H44 1.6303 0.8699 1.0688 H 1 <1> 0.0554 45 H45 7.3319 0.5194 -0.7320 H 1 <1> 0.0647 46 H46 5.2725 1.7279 -1.4164 H 1 <1> 0.0641 47 H47 3.0698 1.0533 -0.4872 H 1 <1> 0.0663 48 H48 8.4120 -1.2232 0.5633 H 1 <1> 0.0647 49 H49 8.2686 -3.1062 2.1768 H 1 <1> 0.0641 50 H50 6.0660 -3.7808 3.1060 H 1 <1> 0.0641 51 H51 4.0066 -2.5723 2.4216 H 1 <1> 0.0648 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 4 ar 10 2 10 1 11 1 11 1 12 11 12 1 13 12 13 1 14 12 14 1 15 14 15 1 16 15 16 1 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 20 21 ar 22 21 16 ar 23 18 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 17 ar 28 1 26 1 29 1 27 1 30 2 28 1 31 3 29 1 32 3 30 1 33 5 31 1 34 6 32 1 35 7 33 1 36 8 34 1 37 9 35 1 38 10 36 1 39 10 37 1 40 10 38 1 41 11 39 1 42 11 40 1 43 12 41 1 44 13 42 1 45 14 43 1 46 14 44 1 47 19 45 1 48 20 46 1 49 21 47 1 50 22 48 1 51 23 49 1 52 24 50 1 53 25 51 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 27 29 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:30 2004 @MOLECULE 27 29 1 55 57 1 0 0 SMALL GASTEIGER @ATOM 1 C1 5.4825 1.9587 -0.7884 C.3 1 <1> -0.0384 2 C2 3.8403 1.4863 -0.9847 C.2 1 <1> -0.0343 3 C3 3.5375 0.4007 -1.7096 C.2 1 <1> -0.0043 4 C4 2.1245 -0.0058 -1.8785 C.ar 1 <1> -0.0099 5 C5 1.5214 -0.8491 -0.9378 C.ar 1 <1> -0.0450 6 C6 0.1848 -1.2337 -1.0976 C.ar 1 <1> -0.0278 7 C7 -0.5488 -0.7748 -2.1982 C.ar 1 <1> 0.0687 8 C8 0.0543 0.0686 -3.1389 C.ar 1 <1> -0.0278 9 C9 1.3909 0.4531 -2.9791 C.ar 1 <1> -0.0450 10 O10 -1.8568 -1.1510 -2.3546 O.3 1 <1> -0.3547 11 C11 -2.4326 -2.0059 -1.3633 C.3 1 <1> 0.0827 12 C12 -3.8899 -2.2925 -1.7222 C.3 1 <1> -0.0123 13 N13 -4.4956 -3.1320 -0.6785 N.4 1 <1> 0.2282 14 C14 -5.8860 -3.4400 -1.0430 C.3 1 <1> -0.0365 15 C15 -6.5315 -4.2659 0.0659 C.3 1 <1> -0.0245 16 C16 4.6161 -0.3918 -2.3412 C.ar 1 <1> -0.0163 17 C17 5.1738 -1.4815 -1.6618 C.ar 1 <1> -0.0539 18 C18 6.1941 -2.2312 -2.2592 C.ar 1 <1> -0.0612 19 C19 6.6567 -1.8912 -3.5361 C.ar 1 <1> -0.0617 20 C20 6.0989 -0.8016 -4.2156 C.ar 1 <1> -0.0612 21 C21 5.0787 -0.0519 -3.6181 C.ar 1 <1> -0.0539 22 C22 2.7617 2.2788 -0.3531 C.ar 1 <1> -0.0214 23 C23 2.3608 1.9955 0.9580 C.ar 1 <1> -0.0543 24 C24 1.3405 2.7452 1.5555 C.ar 1 <1> -0.0612 25 C25 0.7212 3.7782 0.8418 C.ar 1 <1> -0.0617 26 C26 1.1221 4.0616 -0.4693 C.ar 1 <1> -0.0612 27 C27 2.1424 3.3119 -1.0667 C.ar 1 <1> -0.0543 28 H28 6.1263 1.2490 -1.3286 H 1 <1> 0.0278 29 H29 5.6349 2.9666 -1.2017 H 1 <1> 0.0278 30 H30 5.7515 1.9461 0.2781 H 1 <1> 0.0278 31 H31 2.0894 -1.2043 -0.0856 H 1 <1> 0.0661 32 H32 -0.2821 -1.8868 -0.3692 H 1 <1> 0.0677 33 H33 -0.5137 0.4239 -3.9911 H 1 <1> 0.0677 34 H34 1.8578 1.1061 -3.7075 H 1 <1> 0.0661 35 H35 -1.8816 -2.9571 -1.3255 H 1 <1> 0.0580 36 H36 -2.3983 -1.5133 -0.3804 H 1 <1> 0.0580 37 H37 -4.4502 -1.3483 -1.7893 H 1 <1> 0.0834 38 H38 -3.9394 -2.8270 -2.6823 H 1 <1> 0.0834 39 H39 -3.9819 -3.9950 -0.5931 H 1 <1> 0.2014 40 H40 -4.4903 -2.6404 0.2014 H 1 <1> 0.2014 41 H41 -6.4543 -2.5066 -1.1685 H 1 <1> 0.0811 42 H42 -5.9069 -4.0203 -1.9772 H 1 <1> 0.0811 43 H43 -7.5709 -4.4918 -0.2146 H 1 <1> 0.0281 44 H44 -5.9829 -5.2101 0.1982 H 1 <1> 0.0281 45 H45 -6.5303 -3.6964 1.0070 H 1 <1> 0.0281 46 H46 4.8156 -1.7448 -0.6731 H 1 <1> 0.0624 47 H47 6.6259 -3.0749 -1.7331 H 1 <1> 0.0618 48 H48 7.4468 -2.4716 -3.9987 H 1 <1> 0.0618 49 H49 6.4570 -0.5385 -5.2043 H 1 <1> 0.0618 50 H50 4.6469 0.7918 -4.1442 H 1 <1> 0.0624 51 H51 2.8404 1.1957 1.5106 H 1 <1> 0.0624 52 H52 1.0300 2.5258 2.5707 H 1 <1> 0.0618 53 H53 -0.0688 4.3587 1.3044 H 1 <1> 0.0618 54 H54 0.6425 4.8615 -1.0219 H 1 <1> 0.0618 55 H55 2.4529 3.5313 -2.0818 H 1 <1> 0.0624 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 4 ar 10 7 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 3 16 1 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 20 21 ar 22 21 16 ar 23 2 22 1 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 26 27 ar 29 27 22 ar 30 1 28 1 31 1 29 1 32 1 30 1 33 5 31 1 34 6 32 1 35 8 33 1 36 9 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 12 38 1 41 13 39 1 42 13 40 1 43 14 41 1 44 14 42 1 45 15 43 1 46 15 44 1 47 15 45 1 48 17 46 1 49 18 47 1 50 19 48 1 51 20 49 1 52 21 50 1 53 23 51 1 54 24 52 1 55 25 53 1 56 26 54 1 57 27 55 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 21 23 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:30 2004 @MOLECULE 21 23 1 37 39 1 0 0 SMALL GASTEIGER @ATOM 1 S1 0.9624 -0.9318 -0.8612 S.3 1 <1> -0.0848 2 C2 2.3292 -0.1276 -0.0751 C.ar 1 <1> 0.0472 3 C3 1.7430 0.7633 0.8319 C.ar 1 <1> 0.0265 4 C4 0.2631 0.7556 0.8495 C.2 1 <1> -0.0163 5 C5 -0.3351 -0.0946 0.0039 C.2 1 <1> 0.0379 6 C6 -1.7910 -0.2938 -0.1717 C.ar 1 <1> 0.0256 7 C7 -2.6911 0.6713 0.2957 C.ar 1 <1> -0.0188 8 C8 -4.0683 0.4828 0.1296 C.ar 1 <1> -0.0136 9 C9 -4.5456 -0.6708 -0.5040 C.ar 1 <1> 0.0810 10 C10 -3.6455 -1.6359 -0.9715 C.ar 1 <1> -0.0136 11 C11 -2.2683 -1.4474 -0.8053 C.ar 1 <1> -0.0188 12 C12 -6.0015 -0.8701 -0.6796 C.cat 1 <1> 0.2210 13 N13 -6.4529 -1.5741 -1.7010 N.pl3 1 <1> -0.2744 14 N14 -6.8744 -0.3279 0.2112 N.pl3 1 <1> -0.2744 15 C15 2.5508 1.5760 1.6362 C.ar 1 <1> -0.0175 16 C16 3.9448 1.4978 1.5336 C.ar 1 <1> -0.0118 17 C17 4.5311 0.6069 0.6266 C.ar 1 <1> 0.0838 18 C18 3.7233 -0.2058 -0.1777 C.ar 1 <1> -0.0001 19 C19 6.0048 0.5243 0.5181 C.cat 1 <1> 0.2220 20 N20 6.5773 -0.6080 0.1540 N.pl3 1 <1> -0.2742 21 N21 6.7691 1.6149 0.7935 N.pl3 1 <1> -0.2742 22 H22 -0.3076 1.4044 1.5123 H 1 <1> 0.0724 23 H23 -2.3216 1.5646 0.7862 H 1 <1> 0.0805 24 H24 -4.7652 1.2301 0.4916 H 1 <1> 0.0807 25 H25 -4.0150 -2.5291 -1.4622 H 1 <1> 0.0807 26 H26 -1.5714 -2.1947 -1.1672 H 1 <1> 0.0805 27 H27 -7.4662 -1.7128 -1.8232 H 1 <1> 0.2383 28 H28 -5.7918 -1.9847 -2.3758 H 1 <1> 0.2383 29 H29 -6.5222 0.2214 1.0082 H 1 <1> 0.2383 30 H30 -7.8877 -0.4666 0.0889 H 1 <1> 0.2383 31 H31 2.0969 2.2658 2.3384 H 1 <1> 0.0814 32 H32 4.5702 2.1271 2.1564 H 1 <1> 0.0817 33 H33 4.1772 -0.8956 -0.8799 H 1 <1> 0.0826 34 H34 7.6029 -0.6655 0.0785 H 1 <1> 0.2384 35 H35 5.9984 -1.4340 -0.0546 H 1 <1> 0.2384 36 H36 6.3224 2.4984 1.0776 H 1 <1> 0.2384 37 H37 7.7947 1.5574 0.7180 H 1 <1> 0.2384 @BOND 1 1 2 1 2 2 3 ar 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 6 ar 13 9 12 1 14 12 13 1 15 12 14 1 16 3 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 2 ar 21 17 19 1 22 19 20 1 23 19 21 1 24 4 22 1 25 7 23 1 26 8 24 1 27 10 25 1 28 11 26 1 29 13 27 1 30 13 28 1 31 14 29 1 32 14 30 1 33 15 31 1 34 16 32 1 35 18 33 1 36 20 34 1 37 20 35 1 38 21 36 1 39 21 37 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 29 31 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:30 2004 @MOLECULE 29 31 1 43 45 1 0 0 SMALL GASTEIGER @ATOM 1 N1 3.4725 -0.1298 0.3565 N.pl3 1 <1> 0.0890 2 O2 4.4134 -0.7029 -0.1606 O.2 1 <1> -0.1690 3 O3 2.6619 -0.7589 1.0109 O.2 1 <1> -0.1690 4 C4 3.3150 1.3223 0.1905 C.ar 1 <1> 0.1846 5 C5 2.0452 1.8675 -0.0341 C.ar 1 <1> 0.1066 6 C6 1.8952 3.2504 -0.1922 C.ar 1 <1> -0.0327 7 C7 3.0150 4.0881 -0.1257 C.ar 1 <1> -0.0252 8 C8 4.2847 3.5429 0.0988 C.ar 1 <1> 0.1548 9 C9 4.4347 2.1600 0.2569 C.ar 1 <1> 0.0162 10 N10 5.4605 4.4225 0.1686 N.pl3 1 <1> 0.0864 11 O11 5.3270 5.6268 0.0553 O.2 1 <1> -0.1690 12 O12 6.5673 3.9463 0.3397 O.2 1 <1> -0.1690 13 N13 0.9135 1.0208 -0.1013 N.pl3 1 <1> -0.2335 14 N14 -0.3493 1.4520 0.4662 N.2 1 <1> -0.2137 15 C15 -1.4335 0.6991 0.4627 C.2 1 <1> 0.0771 16 C16 -2.6885 1.2063 1.0611 C.ar 1 <1> 0.0096 17 C17 -3.6326 1.8589 0.2593 C.ar 1 <1> -0.0413 18 C18 -4.8198 2.3387 0.8253 C.ar 1 <1> -0.0265 19 C19 -5.0629 2.1659 2.1932 C.ar 1 <1> 0.0662 20 C20 -4.1189 1.5133 2.9950 C.ar 1 <1> -0.0265 21 C21 -2.9317 1.0335 2.4290 C.ar 1 <1> -0.0413 22 O22 -6.2247 2.6353 2.7471 O.3 1 <1> -0.3745 23 C23 -1.3941 -0.6522 -0.1395 C.ar 1 <1> 0.0096 24 C24 -1.6412 -0.8162 -1.5078 C.ar 1 <1> -0.0413 25 C25 -1.6039 -2.0945 -2.0775 C.ar 1 <1> -0.0265 26 C26 -1.3196 -3.2088 -1.2790 C.ar 1 <1> 0.0662 27 C27 -1.0725 -3.0447 0.0892 C.ar 1 <1> -0.0265 28 C28 -1.1097 -1.7664 0.6589 C.ar 1 <1> -0.0413 29 O29 -1.2831 -4.4597 -1.8365 O.3 1 <1> -0.3745 30 H30 0.9120 3.6726 -0.3661 H 1 <1> 0.0604 31 H31 2.8989 5.1589 -0.2481 H 1 <1> 0.0610 32 H32 5.4179 1.7378 0.4307 H 1 <1> 0.0644 33 H33 0.9867 0.0982 -0.5533 H 1 <1> 0.2180 34 H34 -3.4443 1.9927 -0.7998 H 1 <1> 0.0670 35 H35 -5.5508 2.8440 0.2045 H 1 <1> 0.0685 36 H36 -4.3072 1.3795 4.0541 H 1 <1> 0.0685 37 H37 -2.2008 0.5282 3.0499 H 1 <1> 0.0670 38 H38 -6.7466 3.0471 2.0685 H 1 <1> 0.1946 39 H39 -1.8614 0.0466 -2.1261 H 1 <1> 0.0670 40 H40 -1.7952 -2.2215 -3.1369 H 1 <1> 0.0685 41 H41 -0.8524 -3.9074 0.7075 H 1 <1> 0.0685 42 H42 -0.9183 -1.6394 1.7183 H 1 <1> 0.0670 43 H43 -1.4717 -4.3901 -2.7650 H 1 <1> 0.1946 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 4 ar 10 8 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 13 14 1 15 14 15 2 16 15 16 1 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 20 21 ar 22 21 16 ar 23 19 22 1 24 15 23 1 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 26 27 ar 29 27 28 ar 30 28 23 ar 31 26 29 1 32 6 30 1 33 7 31 1 34 9 32 1 35 13 33 1 36 17 34 1 37 18 35 1 38 20 36 1 39 21 37 1 40 22 38 1 41 24 39 1 42 25 40 1 43 27 41 1 44 28 42 1 45 29 43 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 25 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:30 2004 @MOLECULE 22 25 1 36 39 1 0 0 SMALL GASTEIGER @ATOM 1 S1 0.6583 2.5838 1.5078 S.3 1 <1> -0.1082 2 C2 0.3431 1.4593 0.1778 C.2 1 <1> 0.0634 3 C3 1.5028 1.3532 -0.4852 C.2 1 <1> 0.0886 4 N4 1.3564 0.5010 -1.5349 N.pl3 1 <1> -0.2177 5 N5 -0.0146 0.0291 -1.5333 N.2 1 <1> -0.2063 6 C6 -0.6367 0.5925 -0.5144 C.2 1 <1> 0.1084 7 C7 -2.0532 0.3940 -0.1343 C.2 1 <1> 0.1032 8 O8 -2.5200 -0.5365 0.7913 O.3 1 <1> -0.3207 9 C9 -3.9054 -0.4172 0.8731 C.2 1 <1> 0.0774 10 C10 -4.3075 0.5484 0.0355 C.2 1 <1> -0.0237 11 C11 -3.0944 1.0802 -0.6248 C.2 1 <1> -0.0184 12 C12 -4.8070 -1.2414 1.7608 C.3 1 <1> 0.0918 13 O13 -5.0820 -2.4944 1.1289 O.3 1 <1> -0.3872 14 C14 2.4011 0.1256 -2.4985 C.3 1 <1> 0.0769 15 C15 2.9067 -1.2607 -2.1781 C.ar 1 <1> -0.0213 16 C16 4.0371 -1.4238 -1.3684 C.ar 1 <1> -0.0563 17 C17 4.5059 -2.7090 -1.0713 C.ar 1 <1> -0.0614 18 C18 3.8443 -3.8313 -1.5840 C.ar 1 <1> -0.0617 19 C19 2.7139 -3.6683 -2.3937 C.ar 1 <1> -0.0614 20 C20 2.2451 -2.3830 -2.6907 C.ar 1 <1> -0.0563 21 C21 2.6317 2.1489 0.0466 C.2 1 <1> -0.0262 22 C22 2.3617 2.8854 1.1330 C.2 1 <1> -0.0279 23 H23 -5.3321 0.8790 -0.1282 H 1 <1> 0.0685 24 H24 -3.0554 1.8763 -1.3668 H 1 <1> 0.0692 25 H25 -4.3109 -1.4299 2.7242 H 1 <1> 0.0641 26 H26 -5.7558 -0.7098 1.9252 H 1 <1> 0.0641 27 H27 -5.6493 -3.0072 1.6926 H 1 <1> 0.2101 28 H28 1.9866 0.1267 -3.5174 H 1 <1> 0.0618 29 H29 3.2400 0.8342 -2.4341 H 1 <1> 0.0618 30 H30 4.5494 -0.5548 -0.9715 H 1 <1> 0.0621 31 H31 5.3811 -2.8352 -0.4443 H 1 <1> 0.0618 32 H32 4.2073 -4.8265 -1.3540 H 1 <1> 0.0618 33 H33 2.2016 -4.5373 -2.7907 H 1 <1> 0.0618 34 H34 1.3698 -2.2568 -3.3176 H 1 <1> 0.0621 35 H35 3.6179 2.1366 -0.4151 H 1 <1> 0.0638 36 H36 3.0483 3.5352 1.6736 H 1 <1> 0.0725 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 5 6 2 6 6 2 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 7 2 13 9 12 1 14 12 13 1 15 4 14 1 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 15 ar 23 3 21 1 24 21 22 2 25 22 1 1 26 10 23 1 27 11 24 1 28 12 25 1 29 12 26 1 30 13 27 1 31 14 28 1 32 14 29 1 33 16 30 1 34 17 31 1 35 18 32 1 36 19 33 1 37 20 34 1 38 21 35 1 39 22 36 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 24 27 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:30 2004 @MOLECULE 24 27 1 39 42 1 0 0 SMALL GASTEIGER @ATOM 1 F1 3.6239 3.5278 1.5191 F 1 <1> -0.2312 2 C2 2.5454 2.8415 1.0851 C.ar 1 <1> 0.1111 3 C3 2.6439 2.0270 -0.0493 C.ar 1 <1> 0.0023 4 C4 1.5255 1.3153 -0.4994 C.ar 1 <1> 0.0900 5 N5 1.3341 0.4356 -1.5910 N.pl3 1 <1> -0.2136 6 N6 -0.0473 -0.0040 -1.5586 N.2 1 <1> -0.2062 7 C7 -0.6586 0.5576 -0.5323 C.2 1 <1> 0.1010 8 C8 0.3085 1.4181 0.1850 C.ar 1 <1> 0.0359 9 C9 0.2100 2.2326 1.3194 C.ar 1 <1> -0.0459 10 C10 1.3284 2.9443 1.7695 C.ar 1 <1> -0.0283 11 C11 -2.0773 0.3593 -0.1602 C.2 1 <1> 0.1012 12 O12 -2.5519 -0.5866 0.7456 O.3 1 <1> -0.3211 13 C13 -3.9369 -0.4615 0.8257 C.2 1 <1> 0.0773 14 C14 -4.3312 0.5225 0.0061 C.2 1 <1> -0.0238 15 C15 -3.1134 1.0607 -0.6401 C.2 1 <1> -0.0188 16 C16 -4.8456 -1.2981 1.6944 C.3 1 <1> 0.0918 17 O17 -5.1623 -2.5172 1.0174 O.3 1 <1> -0.3872 18 C18 2.3498 0.0397 -2.5772 C.3 1 <1> 0.0788 19 C19 2.8731 -1.3352 -2.2366 C.ar 1 <1> -0.0209 20 C20 4.0155 -1.4715 -1.4389 C.ar 1 <1> -0.0563 21 C21 4.5007 -2.7462 -1.1231 C.ar 1 <1> -0.0614 22 C22 3.8435 -3.8846 -1.6050 C.ar 1 <1> -0.0617 23 C23 2.7012 -3.7482 -2.4028 C.ar 1 <1> -0.0614 24 C24 2.2159 -2.4735 -2.7186 C.ar 1 <1> -0.0563 25 H25 3.5862 1.9474 -0.5792 H 1 <1> 0.0673 26 H26 -0.7323 2.3122 1.8493 H 1 <1> 0.0629 27 H27 1.2521 3.5749 2.6479 H 1 <1> 0.0646 28 H28 -5.3535 0.8617 -0.1541 H 1 <1> 0.0685 29 H29 -3.0680 1.8711 -1.3661 H 1 <1> 0.0691 30 H30 -4.3397 -1.5377 2.6413 H 1 <1> 0.0641 31 H31 -5.7778 -0.7500 1.8955 H 1 <1> 0.0641 32 H32 -5.7338 -3.0380 1.5693 H 1 <1> 0.2101 33 H33 1.9031 0.0118 -3.5820 H 1 <1> 0.0622 34 H34 3.1863 0.7537 -2.5583 H 1 <1> 0.0622 35 H35 4.5244 -0.5901 -1.0658 H 1 <1> 0.0621 36 H36 5.3853 -2.8518 -0.5054 H 1 <1> 0.0618 37 H37 4.2191 -4.8716 -1.3604 H 1 <1> 0.0618 38 H38 2.1924 -4.6296 -2.7761 H 1 <1> 0.0618 39 H39 1.3314 -2.3679 -3.3363 H 1 <1> 0.0621 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 1 5 5 6 1 6 6 7 2 7 7 8 1 8 8 4 ar 9 8 9 ar 10 9 10 ar 11 10 2 ar 12 7 11 1 13 11 12 1 14 12 13 1 15 13 14 2 16 14 15 1 17 15 11 2 18 13 16 1 19 16 17 1 20 5 18 1 21 18 19 1 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 19 ar 28 3 25 1 29 9 26 1 30 10 27 1 31 14 28 1 32 15 29 1 33 16 30 1 34 16 31 1 35 17 32 1 36 18 33 1 37 18 34 1 38 20 35 1 39 21 36 1 40 22 37 1 41 23 38 1 42 24 39 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 13 14 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:30 2004 @MOLECULE 13 14 1 21 22 1 0 0 SMALL GASTEIGER @ATOM 1 C1 3.8924 0.0953 0.9197 C.3 1 <1> -0.0348 2 C2 2.2539 -0.3167 0.5037 C.ar 1 <1> -0.0338 3 C3 1.1868 0.3210 1.1476 C.ar 1 <1> -0.0143 4 C4 -0.1316 -0.0105 0.8129 C.ar 1 <1> 0.1430 5 C5 -0.3828 -0.9797 -0.1657 C.ar 1 <1> 0.0745 6 C6 0.6843 -1.6173 -0.8096 C.ar 1 <1> -0.0270 7 C7 2.0027 -1.2858 -0.4749 C.ar 1 <1> -0.0427 8 N8 -1.6402 -1.4128 -0.6031 N.2 1 <1> -0.2762 9 C9 -2.8114 -0.9843 -0.1704 C.2 1 <1> 0.1046 10 N10 -3.0449 -0.0415 0.7816 N.am 1 <1> -0.1790 11 S11 -1.6596 0.7108 1.5413 S.o2 1 <1> 0.0561 12 O12 -1.6873 2.1234 1.3207 O.2 1 <1> -0.2035 13 O13 -1.6873 0.4764 2.9517 O.2 1 <1> -0.2035 14 H14 3.8797 0.8693 1.7013 H 1 <1> 0.0289 15 H15 4.4166 -0.7924 1.3033 H 1 <1> 0.0289 16 H16 4.4165 0.4875 0.0358 H 1 <1> 0.0289 17 H17 1.3813 1.0714 1.9053 H 1 <1> 0.0722 18 H18 0.4898 -2.3677 -1.5673 H 1 <1> 0.0713 19 H19 2.8290 -1.7795 -0.9735 H 1 <1> 0.0701 20 H20 -3.6901 -1.4370 -0.6275 H 1 <1> 0.1061 21 H21 -3.9771 0.2133 1.0388 H 1 <1> 0.2302 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 8 9 2 10 9 10 1 11 10 11 1 12 11 4 1 13 11 12 2 14 11 13 2 15 1 14 1 16 1 15 1 17 1 16 1 18 3 17 1 19 6 18 1 20 7 19 1 21 9 20 1 22 10 21 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 12 12 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:30 2004 @MOLECULE 12 12 1 24 24 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -2.2096 -1.8270 -0.3943 S.3 1 <1> -0.0998 2 C2 -0.7053 -0.8219 -0.1964 C.3 1 <1> 0.0001 3 C3 0.3481 -1.2776 -1.2052 C.3 1 <1> -0.0194 4 C4 1.5763 -0.4084 -1.0777 C.ar 1 <1> -0.0467 5 C5 1.6797 0.7711 -1.8248 C.ar 1 <1> -0.0586 6 C6 2.8184 1.5769 -1.7066 C.ar 1 <1> -0.0615 7 C7 3.8537 1.2033 -0.8414 C.ar 1 <1> -0.0617 8 C8 3.7502 0.0238 -0.0943 C.ar 1 <1> -0.0615 9 C9 2.6115 -0.7821 -0.2125 C.ar 1 <1> -0.0586 10 C10 -3.4338 -1.2917 0.7666 C.2 1 <1> 0.1414 11 N11 -3.4455 -1.7883 1.9895 N.2 1 <1> -0.3038 12 N12 -4.3624 -0.3687 0.3985 N.pl3 1 <1> -0.3221 13 H13 -0.9379 0.2376 -0.3787 H 1 <1> 0.0369 14 H14 -0.3033 -0.9482 0.8197 H 1 <1> 0.0369 15 H15 0.6289 -2.3221 -1.0052 H 1 <1> 0.0320 16 H16 -0.0491 -1.1850 -2.2268 H 1 <1> 0.0320 17 H17 0.8781 1.0604 -2.4947 H 1 <1> 0.0620 18 H18 2.8985 2.4902 -2.2850 H 1 <1> 0.0618 19 H19 4.7354 1.8272 -0.7499 H 1 <1> 0.0618 20 H20 4.5518 -0.2655 0.5757 H 1 <1> 0.0618 21 H21 2.5314 -1.6954 0.3659 H 1 <1> 0.0620 22 H22 -4.1427 -1.4834 2.6506 H 1 <1> 0.1592 23 H23 -5.0748 -0.0572 1.0740 H 1 <1> 0.1730 24 H24 -4.3532 0.0188 -0.5558 H 1 <1> 0.1730 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 4 ar 10 1 10 1 11 10 11 2 12 10 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 11 22 1 23 12 23 1 24 12 24 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 28 29 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:30 2004 @MOLECULE 28 29 1 70 71 1 0 0 SMALL GASTEIGER @ATOM 1 C1 3.2061 -2.8518 -4.2839 C.3 1 <1> -0.0605 2 C2 2.9262 -3.0597 -2.5486 C.3 1 <1> -0.0153 3 C3 3.8051 -2.0817 -1.7702 C.3 1 <1> -0.0318 4 N4 3.7644 -2.4180 -0.3397 N.4 1 <1> 0.2385 5 C5 2.3690 -2.6178 0.0771 C.3 1 <1> -0.0316 6 C6 1.5472 -1.3815 -0.2847 C.3 1 <1> -0.0125 7 C7 0.1685 -1.4776 0.3669 C.3 1 <1> -0.0481 8 C8 -0.6692 -0.2635 -0.0320 C.3 1 <1> -0.0481 9 C9 -2.0322 -0.3374 0.6546 C.3 1 <1> -0.0125 10 C10 -2.8863 0.8530 0.2206 C.3 1 <1> -0.0316 11 N11 -4.1529 0.8452 0.9667 N.4 1 <1> 0.2385 12 C12 -4.7192 2.2017 0.9849 C.3 1 <1> -0.0318 13 C13 -3.8057 3.1242 1.7907 C.3 1 <1> -0.0153 14 C14 -4.7866 4.3154 2.6577 C.3 1 <1> -0.0605 15 C15 -5.0993 -0.0722 0.3158 C.3 1 <1> -0.0059 16 C16 -6.3996 -0.0818 1.0834 C.ar 1 <1> -0.0029 17 C17 -6.5373 -0.8918 2.2170 C.ar 1 <1> -0.0535 18 C18 -7.7429 -0.9007 2.9287 C.ar 1 <1> -0.0613 19 C19 -8.8108 -0.0997 2.5068 C.ar 1 <1> -0.0617 20 C20 -8.6731 0.7102 1.3732 C.ar 1 <1> -0.0613 21 C21 -7.4675 0.7192 0.6615 C.ar 1 <1> -0.0535 22 C22 4.5275 -3.6522 -0.1047 C.3 1 <1> -0.0059 23 C23 5.9550 -3.4549 -0.5557 C.ar 1 <1> -0.0029 24 C24 6.3726 -3.9532 -1.7956 C.ar 1 <1> -0.0535 25 C25 7.6961 -3.7703 -2.2138 C.ar 1 <1> -0.0613 26 C26 8.6021 -3.0891 -1.3920 C.ar 1 <1> -0.0617 27 C27 8.1845 -2.5907 -0.1522 C.ar 1 <1> -0.0613 28 C28 6.8610 -2.7737 0.2660 C.ar 1 <1> -0.0535 29 H29 2.5701 -3.5590 -4.8365 H 1 <1> 0.0232 30 H30 2.9471 -1.8262 -4.5854 H 1 <1> 0.0232 31 H31 4.2603 -3.0575 -4.5211 H 1 <1> 0.0232 32 H32 1.8713 -2.8548 -2.3137 H 1 <1> 0.0314 33 H33 3.1845 -4.0862 -2.2494 H 1 <1> 0.0314 34 H34 4.8446 -2.1522 -2.1230 H 1 <1> 0.0814 35 H35 3.4319 -1.0559 -1.9055 H 1 <1> 0.0814 36 H36 4.1792 -1.6737 0.1988 H 1 <1> 0.2037 37 H37 1.9461 -3.4907 -0.4417 H 1 <1> 0.0814 38 H38 2.3230 -2.7698 1.1655 H 1 <1> 0.0814 39 H39 2.0527 -0.4767 0.0837 H 1 <1> 0.0317 40 H40 1.4219 -1.3232 -1.3759 H 1 <1> 0.0317 41 H41 -0.3424 -2.3901 0.0260 H 1 <1> 0.0267 42 H42 0.2736 -1.4934 1.4617 H 1 <1> 0.0267 43 H43 -0.1614 0.6599 0.2832 H 1 <1> 0.0267 44 H44 -0.8194 -0.2557 -1.1216 H 1 <1> 0.0267 45 H45 -2.5449 -1.2671 0.3669 H 1 <1> 0.0317 46 H46 -1.9023 -0.3031 1.7463 H 1 <1> 0.0317 47 H47 -2.3536 1.7916 0.4333 H 1 <1> 0.0814 48 H48 -3.1062 0.7820 -0.8548 H 1 <1> 0.0814 49 H49 -3.9924 0.5286 1.9101 H 1 <1> 0.2037 50 H50 -4.7976 2.5870 -0.0424 H 1 <1> 0.0814 51 H51 -5.7130 2.1847 1.4560 H 1 <1> 0.0814 52 H52 -3.2321 2.5355 2.5217 H 1 <1> 0.0314 53 H53 -3.1190 3.6534 1.1137 H 1 <1> 0.0314 54 H54 -4.1218 4.9750 3.2348 H 1 <1> 0.0232 55 H55 -5.3595 4.9224 1.9413 H 1 <1> 0.0232 56 H56 -5.4726 3.8045 3.3493 H 1 <1> 0.0232 57 H57 -5.2958 0.2629 -0.7133 H 1 <1> 0.0867 58 H58 -4.6843 -1.0908 0.3057 H 1 <1> 0.0867 59 H59 -5.7105 -1.5121 2.5437 H 1 <1> 0.0622 60 H60 -7.8495 -1.5278 3.8064 H 1 <1> 0.0618 61 H61 -9.7443 -0.1066 3.0579 H 1 <1> 0.0618 62 H62 -9.5000 1.3304 1.0465 H 1 <1> 0.0618 63 H63 -7.3609 1.3464 -0.2162 H 1 <1> 0.0622 64 H64 4.5234 -3.8947 0.9682 H 1 <1> 0.0867 65 H65 4.0842 -4.4797 -0.6779 H 1 <1> 0.0867 66 H66 5.6711 -4.4807 -2.4318 H 1 <1> 0.0622 67 H67 8.0194 -4.1561 -3.1739 H 1 <1> 0.0618 68 H68 9.6269 -2.9476 -1.7157 H 1 <1> 0.0618 69 H69 8.8859 -2.0631 0.4840 H 1 <1> 0.0618 70 H70 6.5377 -2.3879 1.2261 H 1 <1> 0.0622 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 11 15 1 15 15 16 1 16 16 17 ar 17 17 18 ar 18 18 19 ar 19 19 20 ar 20 20 21 ar 21 21 16 ar 22 4 22 1 23 22 23 1 24 23 24 ar 25 24 25 ar 26 25 26 ar 27 26 27 ar 28 27 28 ar 29 28 23 ar 30 1 29 1 31 1 30 1 32 1 31 1 33 2 32 1 34 2 33 1 35 3 34 1 36 3 35 1 37 4 36 1 38 5 37 1 39 5 38 1 40 6 39 1 41 6 40 1 42 7 41 1 43 7 42 1 44 8 43 1 45 8 44 1 46 9 45 1 47 9 46 1 48 10 47 1 49 10 48 1 50 11 49 1 51 12 50 1 52 12 51 1 53 13 52 1 54 13 53 1 55 14 54 1 56 14 55 1 57 14 56 1 58 15 57 1 59 15 58 1 60 17 59 1 61 18 60 1 62 19 61 1 63 20 62 1 64 21 63 1 65 22 64 1 66 22 65 1 67 24 66 1 68 25 67 1 69 26 68 1 70 27 69 1 71 28 70 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 28 32 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:31 2004 @MOLECULE 28 32 1 52 56 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -1.9668 2.8034 2.4743 F 1 <1> -0.2270 2 C2 -1.0345 2.0680 1.8321 C.2 1 <1> 0.1439 3 C3 0.2652 2.2319 2.1141 C.2 1 <1> 0.0605 4 N4 1.2277 1.5062 1.4843 N.am 1 <1> -0.2188 5 C5 0.9220 0.5786 0.5379 C.2 1 <1> 0.0650 6 C6 1.8695 -0.1370 -0.0832 C.2 1 <1> -0.0218 7 C7 3.2819 0.1053 0.2866 C.2 1 <1> -0.0434 8 C8 3.5887 1.0180 1.2184 C.2 1 <1> 0.0654 9 C9 2.4792 1.7632 1.8540 C.2 1 <1> 0.2507 10 O10 2.7118 2.6108 2.7144 O.2 1 <1> -0.3236 11 C11 4.9955 1.2734 1.6007 C.2 1 <1> 0.0835 12 O12 5.2522 2.0823 2.4772 O.co2 1 <1> -0.5386 13 O13 5.9725 0.6260 0.9934 O.co2 1 <1> -0.5386 14 C14 1.5063 -1.1618 -1.1311 C.3 1 <1> -0.0158 15 C15 2.5729 -1.6408 -2.0547 C.3 1 <1> -0.0460 16 C16 1.4975 -0.7422 -2.5607 C.3 1 <1> -0.0460 17 C17 -0.4987 0.3568 0.1875 C.2 1 <1> -0.0120 18 C18 -1.4413 1.0756 0.8123 C.2 1 <1> 0.0664 19 N19 -2.7557 0.8955 0.5130 N.pl3 1 <1> -0.3217 20 C20 -3.0400 1.2877 -0.8749 C.3 1 <1> 0.0215 21 C21 -4.3080 0.5148 -1.2828 C.3 1 <1> -0.0243 22 C22 -4.4067 -0.6317 -0.2594 C.3 1 <1> 0.0251 23 C23 -3.1244 -0.5256 0.5868 C.3 1 <1> 0.0293 24 C24 -4.4372 -1.9747 -0.9875 C.3 1 <1> -0.0084 25 C25 -5.7496 -2.4923 -1.4666 C.3 1 <1> -0.0012 26 C26 -5.0734 -3.1369 -0.3059 C.3 1 <1> -0.0012 27 N27 -3.2460 -2.2146 -1.8147 N.4 1 <1> 0.2232 28 C28 -0.8802 -0.6638 -0.8579 C.3 1 <1> -0.0409 29 H29 0.5578 2.9637 2.8656 H 1 <1> 0.0825 30 H30 4.0748 -0.4603 -0.2004 H 1 <1> 0.0624 31 H31 0.7350 -1.8493 -0.7537 H 1 <1> 0.0345 32 H32 3.5992 -1.2567 -1.9592 H 1 <1> 0.0271 33 H33 2.5945 -2.6930 -2.3745 H 1 <1> 0.0271 34 H34 1.7272 0.3018 -2.8201 H 1 <1> 0.0271 35 H35 0.7224 -1.1345 -3.2355 H 1 <1> 0.0271 36 H36 -3.2264 2.3697 -0.9423 H 1 <1> 0.0502 37 H37 -2.2061 1.0089 -1.5358 H 1 <1> 0.0502 38 H38 -5.1991 1.1565 -1.2190 H 1 <1> 0.0289 39 H39 -4.2116 0.1068 -2.2997 H 1 <1> 0.0289 40 H40 -5.3078 -0.5361 0.3642 H 1 <1> 0.0378 41 H41 -3.3148 -0.8139 1.6311 H 1 <1> 0.0507 42 H42 -2.3207 -1.1479 0.1665 H 1 <1> 0.0507 43 H43 -6.6667 -1.9075 -1.3027 H 1 <1> 0.0325 44 H44 -5.8144 -3.0312 -2.4233 H 1 <1> 0.0325 45 H45 -5.4806 -3.0134 0.7084 H 1 <1> 0.0325 46 H46 -4.6283 -4.1372 -0.4122 H 1 <1> 0.0325 47 H47 -2.9355 -1.3385 -2.2048 H 1 <1> 0.2000 48 H48 -2.5072 -2.6023 -1.2492 H 1 <1> 0.2000 49 H49 -3.4713 -2.8471 -2.5665 H 1 <1> 0.2000 50 H50 0.0334 -1.1392 -1.2444 H 1 <1> 0.0268 51 H51 -1.5241 -1.4357 -0.4112 H 1 <1> 0.0268 52 H52 -1.4065 -0.1711 -1.6887 H 1 <1> 0.0268 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 5 6 2 6 6 7 1 7 7 8 2 8 8 9 1 9 9 4 1 10 9 10 2 11 8 11 1 12 11 12 1 13 11 13 1 14 6 14 1 15 14 15 1 16 15 16 1 17 16 14 1 18 5 17 1 19 17 18 2 20 18 2 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 19 1 27 22 24 1 28 24 25 1 29 25 26 1 30 26 24 1 31 24 27 1 32 17 28 1 33 3 29 1 34 7 30 1 35 14 31 1 36 15 32 1 37 15 33 1 38 16 34 1 39 16 35 1 40 20 36 1 41 20 37 1 42 21 38 1 43 21 39 1 44 22 40 1 45 23 41 1 46 23 42 1 47 25 43 1 48 25 44 1 49 26 45 1 50 26 46 1 51 27 47 1 52 27 48 1 53 27 49 1 54 28 50 1 55 28 51 1 56 28 52 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 42 45 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:31 2004 @MOLECULE 42 45 1 79 82 1 0 0 SMALL GASTEIGER @ATOM 1 N1 4.9760 3.6704 -2.4107 N.pl3 1 <1> -0.2968 2 C2 5.6303 2.4967 -2.8541 C.ar 1 <1> 0.0535 3 C3 4.7188 1.4410 -2.7327 C.ar 1 <1> -0.0048 4 C4 3.4807 2.0453 -2.1918 C.2 1 <1> -0.0296 5 C5 3.7090 3.3557 -2.0293 C.2 1 <1> 0.0080 6 C6 2.1948 1.3178 -1.8800 C.3 1 <1> 0.0035 7 C7 1.9837 1.2822 -0.3671 C.3 1 <1> 0.1091 8 N8 0.5433 1.2788 -0.0732 N.am 1 <1> -0.2842 9 C9 -0.1265 2.4264 -0.0166 C.2 1 <1> 0.2212 10 O10 0.4224 3.4759 -0.3483 O.2 1 <1> -0.3359 11 C11 -1.5609 2.4409 0.4551 C.3 1 <1> 0.1402 12 O12 -2.1271 1.1370 0.2993 O.3 1 <1> -0.2893 13 C13 -3.4723 1.0308 0.2588 C.2 1 <1> 0.3374 14 O14 -4.1637 2.0360 0.2550 O.2 1 <1> -0.2944 15 N15 -4.0439 -0.1695 0.2230 N.am 1 <1> -0.2562 16 C16 -5.5072 -0.2848 0.1430 C.3 1 <1> 0.0446 17 C17 -5.9034 -1.0798 -1.1149 C.3 1 <1> -0.0296 18 C18 -7.4275 -1.2865 -1.1937 C.3 1 <1> -0.0510 19 C19 -7.9730 -1.9479 0.0856 C.3 1 <1> -0.0529 20 C20 -7.5767 -1.1528 1.3436 C.3 1 <1> -0.0510 21 C21 -6.0527 -0.9462 1.4223 C.3 1 <1> -0.0296 22 C22 -3.2123 -1.3811 0.2635 C.3 1 <1> 0.0228 23 C23 -1.6087 2.8443 1.9281 C.3 1 <1> -0.0161 24 C24 -0.8411 1.8195 2.7620 C.3 1 <1> -0.0440 25 C25 0.1088 2.5448 3.7109 C.3 1 <1> -0.0626 26 C26 -1.8266 0.9814 3.5712 C.3 1 <1> -0.0626 27 C27 2.6160 0.0337 0.2001 C.2 1 <1> 0.1551 28 N28 3.8477 -0.0637 0.6649 N.2 1 <1> -0.2432 29 C29 4.0569 -1.3780 1.0996 C.2 1 <1> 0.1045 30 C30 2.9306 -2.0728 0.8895 C.2 1 <1> 0.0837 31 O31 1.9977 -1.2087 0.3208 O.3 1 <1> -0.2980 32 C32 2.7117 -3.5318 1.2116 C.3 1 <1> -0.0111 33 C33 5.3065 -1.9083 1.6895 C.2 1 <1> 0.1037 34 O34 5.2649 -2.8576 2.4547 O.co2 1 <1> -0.5326 35 O35 6.4659 -1.3542 1.3876 O.co2 1 <1> -0.5326 36 C36 5.0960 0.1445 -3.1026 C.ar 1 <1> -0.0605 37 C37 6.3846 -0.0963 -3.5939 C.ar 1 <1> -0.0689 38 C38 7.2961 0.9594 -3.7153 C.ar 1 <1> -0.0673 39 C39 6.9189 2.2559 -3.3454 C.ar 1 <1> -0.0417 40 C40 5.5703 5.0143 -2.3690 C.3 1 <1> 0.0210 41 H41 2.4438 2.1589 0.0840 H 1 <1> 0.0677 42 H42 -2.1296 3.1561 -0.1355 H 1 <1> 0.0686 43 H43 2.9814 4.0692 -1.6453 H 1 <1> 0.0720 44 H44 1.3473 1.8422 -2.3455 H 1 <1> 0.0336 45 H45 2.2495 0.2856 -2.2562 H 1 <1> 0.0336 46 H46 0.0671 0.4136 0.0842 H 1 <1> 0.1798 47 H47 -5.9437 0.7227 0.0767 H 1 <1> 0.0559 48 H48 -5.5813 -0.5285 -2.0106 H 1 <1> 0.0288 49 H49 -5.4202 -2.0676 -1.0886 H 1 <1> 0.0288 50 H50 -7.9213 -0.3115 -1.3178 H 1 <1> 0.0266 51 H51 -7.6630 -1.9376 -2.0484 H 1 <1> 0.0266 52 H52 -9.0709 -1.9906 0.0337 H 1 <1> 0.0265 53 H53 -7.5619 -2.9643 0.1738 H 1 <1> 0.0265 54 H54 -8.0598 -0.1650 1.3173 H 1 <1> 0.0266 55 H55 -7.8988 -1.7041 2.2393 H 1 <1> 0.0266 56 H56 -5.8171 -0.2951 2.2770 H 1 <1> 0.0288 57 H57 -5.5590 -1.9213 1.5463 H 1 <1> 0.0288 58 H58 -2.1539 -1.0872 0.3222 H 1 <1> 0.0487 59 H59 -3.4669 -1.9814 1.1493 H 1 <1> 0.0487 60 H60 -3.3692 -1.9744 -0.6494 H 1 <1> 0.0487 61 H61 -1.1422 3.8317 2.0598 H 1 <1> 0.0297 62 H62 -2.6527 2.8738 2.2731 H 1 <1> 0.0297 63 H63 -0.2701 1.1518 2.1001 H 1 <1> 0.0296 64 H64 0.6570 1.8004 4.3070 H 1 <1> 0.0232 65 H65 0.8296 3.1436 3.1349 H 1 <1> 0.0232 66 H66 -0.4628 3.1958 4.3887 H 1 <1> 0.0232 67 H67 -2.5071 0.4623 2.8802 H 1 <1> 0.0232 68 H68 -1.2825 0.2338 4.1670 H 1 <1> 0.0232 69 H69 -2.4165 1.6318 4.2337 H 1 <1> 0.0232 70 H70 1.6876 -3.8122 0.9243 H 1 <1> 0.0318 71 H71 3.4243 -4.1515 0.6476 H 1 <1> 0.0318 72 H72 2.8399 -3.7010 2.2909 H 1 <1> 0.0318 73 H73 4.3903 -0.6729 -3.0086 H 1 <1> 0.0581 74 H74 6.6766 -1.1002 -3.8803 H 1 <1> 0.0575 75 H75 8.2939 0.7729 -4.0957 H 1 <1> 0.0576 76 H76 7.6246 3.0733 -3.4394 H 1 <1> 0.0599 77 H77 6.6051 4.9599 -2.7380 H 1 <1> 0.0497 78 H78 4.9965 5.6983 -3.0115 H 1 <1> 0.0497 79 H79 5.5780 5.3891 -1.3349 H 1 <1> 0.0497 @BOND 1 1 2 1 2 2 3 ar 3 3 4 1 4 4 5 2 5 5 1 1 6 4 6 1 7 6 7 1 8 7 41 1 9 7 8 1 10 8 9 1 11 9 10 2 12 9 11 1 13 11 42 1 14 11 12 1 15 12 13 1 16 13 14 2 17 13 15 1 18 15 16 1 19 16 17 1 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 16 1 25 15 22 1 26 11 23 1 27 23 24 1 28 24 25 1 29 24 26 1 30 7 27 1 31 27 28 2 32 28 29 1 33 29 30 2 34 30 31 1 35 31 27 1 36 30 32 1 37 29 33 1 38 33 34 1 39 33 35 1 40 3 36 ar 41 36 37 ar 42 37 38 ar 43 38 39 ar 44 39 2 ar 45 1 40 1 46 5 43 1 47 6 44 1 48 6 45 1 49 8 46 1 50 16 47 1 51 17 48 1 52 17 49 1 53 18 50 1 54 18 51 1 55 19 52 1 56 19 53 1 57 20 54 1 58 20 55 1 59 21 56 1 60 21 57 1 61 22 58 1 62 22 59 1 63 22 60 1 64 23 61 1 65 23 62 1 66 24 63 1 67 25 64 1 68 25 65 1 69 25 66 1 70 26 67 1 71 26 68 1 72 26 69 1 73 32 70 1 74 32 71 1 75 32 72 1 76 36 73 1 77 37 74 1 78 38 75 1 79 39 76 1 80 40 77 1 81 40 78 1 82 40 79 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 42 45 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:31 2004 @MOLECULE 42 45 1 73 76 1 0 0 SMALL GASTEIGER @ATOM 1 N1 4.3931 -1.0944 4.3473 N.pl3 1 <1> -0.2941 2 C2 5.7487 -1.1455 3.9448 C.ar 1 <1> 0.0534 3 C3 5.8839 -0.3082 2.8309 C.ar 1 <1> -0.0078 4 C4 4.5347 0.2488 2.5864 C.2 1 <1> -0.0435 5 C5 3.7142 -0.2587 3.5164 C.2 1 <1> 0.0218 6 C6 2.2410 0.0537 3.6264 C.3 1 <1> 0.0169 7 C7 1.6079 0.0199 2.2361 C.3 1 <1> 0.1096 8 N8 0.3430 -0.7270 2.2917 N.am 1 <1> -0.2842 9 C9 -0.5402 -0.6135 1.3038 C.2 1 <1> 0.2213 10 O10 -0.2587 0.0375 0.2989 O.2 1 <1> -0.3359 11 C11 -1.8886 -1.2839 1.4158 C.3 1 <1> 0.1414 12 O12 -2.5957 -1.1417 0.1810 O.3 1 <1> -0.2840 13 C13 -3.8998 -1.4896 0.1538 C.2 1 <1> 0.3550 14 O14 -4.4404 -1.9091 1.1638 O.2 1 <1> -0.2869 15 N15 -4.5952 -1.3751 -0.9741 N.am 1 <1> -0.2196 16 C16 -3.9512 -0.8433 -2.1838 C.3 1 <1> 0.0351 17 C17 -5.9550 -1.7650 -1.0096 C.ar 1 <1> 0.0611 18 C18 -6.9597 -0.8250 -0.7510 C.ar 1 <1> -0.0402 19 C19 -8.3051 -1.2108 -0.7861 C.ar 1 <1> -0.0670 20 C20 -8.6456 -2.5366 -1.0799 C.ar 1 <1> -0.0692 21 C21 -7.6409 -3.4766 -1.3385 C.ar 1 <1> -0.0670 22 C22 -6.2955 -3.0908 -1.3034 C.ar 1 <1> -0.0402 23 C23 -1.6955 -2.7680 1.7242 C.3 1 <1> -0.0160 24 C24 -0.6467 -3.3523 0.7790 C.3 1 <1> -0.0440 25 C25 -0.2467 -4.7439 1.2609 C.3 1 <1> -0.0626 26 C26 -1.2280 -3.4491 -0.6286 C.3 1 <1> -0.0626 27 C27 1.3391 1.4312 1.7710 C.2 1 <1> 0.1551 28 N28 2.1594 2.1758 1.0533 N.2 1 <1> -0.2433 29 C29 1.5517 3.4165 0.8268 C.2 1 <1> 0.1045 30 C30 0.3501 3.4086 1.4200 C.2 1 <1> 0.0837 31 O31 0.1838 2.1661 2.0273 O.3 1 <1> -0.2980 32 C32 -0.6456 4.5438 1.4285 C.3 1 <1> -0.0111 33 C33 2.1355 4.5423 0.0639 C.2 1 <1> 0.1037 34 O34 1.4053 5.3443 -0.4948 O.co2 1 <1> -0.5326 35 O35 3.4462 4.6788 -0.0121 O.co2 1 <1> -0.5326 36 C36 7.1316 -0.1612 2.2131 C.ar 1 <1> -0.0608 37 C37 8.2440 -0.8515 2.7091 C.ar 1 <1> -0.0689 38 C38 8.1088 -1.6888 3.8230 C.ar 1 <1> -0.0673 39 C39 6.8611 -1.8358 4.4408 C.ar 1 <1> -0.0417 40 C40 3.8119 -1.8269 5.4815 C.3 1 <1> 0.0212 41 H41 2.2870 -0.4681 1.5402 H 1 <1> 0.0677 42 H42 -2.4596 -0.8184 2.2164 H 1 <1> 0.0688 43 H43 4.2590 0.9443 1.7950 H 1 <1> 0.0581 44 H44 1.7469 -0.6968 4.2609 H 1 <1> 0.0339 45 H45 2.1035 1.0570 4.0559 H 1 <1> 0.0339 46 H46 0.1466 -1.3204 3.0723 H 1 <1> 0.1798 47 H47 -2.9033 -0.6001 -1.9542 H 1 <1> 0.0519 48 H48 -3.9767 -1.5970 -2.9846 H 1 <1> 0.0519 49 H49 -4.4673 0.0708 -2.5125 H 1 <1> 0.0519 50 H50 -6.6960 0.2015 -0.5236 H 1 <1> 0.0601 51 H51 -9.0831 -0.4830 -0.5858 H 1 <1> 0.0577 52 H52 -9.6873 -2.8353 -1.1072 H 1 <1> 0.0576 53 H53 -7.9046 -4.5031 -1.5659 H 1 <1> 0.0577 54 H54 -5.5175 -3.8186 -1.5037 H 1 <1> 0.0601 55 H55 -1.3488 -2.8916 2.7608 H 1 <1> 0.0297 56 H56 -2.6442 -3.3056 1.5794 H 1 <1> 0.0297 57 H57 0.2372 -2.6981 0.7517 H 1 <1> 0.0296 58 H58 0.5080 -5.1570 0.5755 H 1 <1> 0.0232 59 H59 0.1831 -4.6817 2.2715 H 1 <1> 0.0232 60 H60 -1.1253 -5.4056 1.2671 H 1 <1> 0.0232 61 H61 -1.5135 -2.4425 -0.9682 H 1 <1> 0.0232 62 H62 -0.4754 -3.8595 -1.3178 H 1 <1> 0.0232 63 H63 -2.1208 -4.0916 -0.6224 H 1 <1> 0.0232 64 H64 -1.5358 4.2351 1.9961 H 1 <1> 0.0318 65 H65 -0.2025 5.4278 1.9102 H 1 <1> 0.0318 66 H66 -0.9446 4.7883 0.3986 H 1 <1> 0.0318 67 H67 7.2363 0.4871 1.3507 H 1 <1> 0.0581 68 H68 9.2100 -0.7377 2.2307 H 1 <1> 0.0575 69 H69 8.9701 -2.2232 4.2071 H 1 <1> 0.0576 70 H70 6.7564 -2.4841 5.3032 H 1 <1> 0.0599 71 H71 4.6007 -2.4208 5.9663 H 1 <1> 0.0497 72 H72 3.3969 -1.1179 6.2129 H 1 <1> 0.0497 73 H73 3.0216 -2.5040 5.1254 H 1 <1> 0.0497 @BOND 1 1 2 1 2 2 3 ar 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 1 8 7 41 1 9 7 8 1 10 8 9 1 11 9 10 2 12 9 11 1 13 11 42 1 14 11 12 1 15 12 13 1 16 13 14 2 17 13 15 1 18 15 16 1 19 15 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 22 17 ar 26 11 23 1 27 23 24 1 28 24 25 1 29 24 26 1 30 7 27 1 31 27 28 2 32 28 29 1 33 29 30 2 34 30 31 1 35 31 27 1 36 30 32 1 37 29 33 1 38 33 34 1 39 33 35 1 40 3 36 ar 41 36 37 ar 42 37 38 ar 43 38 39 ar 44 39 2 ar 45 1 40 1 46 4 43 1 47 6 44 1 48 6 45 1 49 8 46 1 50 16 47 1 51 16 48 1 52 16 49 1 53 18 50 1 54 19 51 1 55 20 52 1 56 21 53 1 57 22 54 1 58 23 55 1 59 23 56 1 60 24 57 1 61 25 58 1 62 25 59 1 63 25 60 1 64 26 61 1 65 26 62 1 66 26 63 1 67 32 64 1 68 32 65 1 69 32 66 1 70 36 67 1 71 37 68 1 72 38 69 1 73 39 70 1 74 40 71 1 75 40 72 1 76 40 73 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 56 60 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:31 2004 @MOLECULE 56 60 1 96 100 1 0 0 SMALL GASTEIGER @ATOM 1 N1 3.2091 0.6092 -1.4055 N.am 1 <1> -0.2804 2 C2 2.2827 -0.5132 -1.6122 C.3 1 <1> 0.0293 3 C3 3.0735 -1.8182 -1.6927 C.3 1 <1> -0.0359 4 C4 2.1150 -2.9792 -1.9422 C.3 1 <1> -0.0635 5 C5 3.7671 1.3242 -2.5623 C.3 1 <1> 0.0561 6 C6 5.0348 0.6392 -3.0139 C.ar 1 <1> -0.0197 7 C7 6.2572 0.9620 -2.4127 C.ar 1 <1> -0.0488 8 C8 7.4325 0.3269 -2.8314 C.ar 1 <1> -0.0308 9 C9 7.3854 -0.6310 -3.8513 C.ar 1 <1> 0.0645 10 C10 6.1629 -0.9538 -4.4525 C.ar 1 <1> -0.0308 11 C11 4.9876 -0.3187 -4.0338 C.ar 1 <1> -0.0488 12 O12 8.5355 -1.2525 -4.2610 O.3 1 <1> -0.3363 13 C13 8.8771 -2.4349 -3.6591 C.ar 1 <1> 0.0644 14 C14 9.6440 -2.4281 -2.4879 C.ar 1 <1> -0.0311 15 C15 9.9932 -3.6363 -1.8728 C.ar 1 <1> -0.0538 16 C16 9.5754 -4.8513 -2.4289 C.ar 1 <1> -0.0557 17 C17 8.8085 -4.8580 -3.6002 C.ar 1 <1> -0.0538 18 C18 8.4594 -3.6498 -4.2153 C.ar 1 <1> -0.0311 19 C19 3.5425 0.9777 -0.1718 C.2 1 <1> 0.2003 20 O20 4.3717 1.8697 0.0007 O.2 1 <1> -0.3380 21 C21 2.9031 0.3011 1.0171 C.3 1 <1> 0.0528 22 C22 3.4852 0.7175 2.3807 C.3 1 <1> -0.0202 23 C23 2.0674 1.0716 2.8664 C.3 1 <1> -0.0202 24 C24 1.5405 0.8870 1.4312 C.3 1 <1> 0.0528 25 C25 0.3805 -0.0717 1.3065 C.2 1 <1> 0.2003 26 O26 0.3557 -1.0984 1.9833 O.2 1 <1> -0.3380 27 N27 -0.6143 0.1941 0.4647 N.am 1 <1> -0.2804 28 C28 -0.5424 1.3741 -0.4090 C.3 1 <1> 0.0293 29 C29 -1.0245 2.6052 0.3571 C.3 1 <1> -0.0359 30 C30 -0.9748 3.8254 -0.5579 C.3 1 <1> -0.0635 31 C31 -1.7857 -0.6921 0.4080 C.3 1 <1> 0.0561 32 C32 -2.8454 -0.1871 1.3577 C.ar 1 <1> -0.0197 33 C33 -2.8233 -0.5763 2.7023 C.ar 1 <1> -0.0488 34 C34 -3.8058 -0.1080 3.5828 C.ar 1 <1> -0.0308 35 C35 -4.8105 0.7495 3.1188 C.ar 1 <1> 0.0645 36 C36 -4.8326 1.1387 1.7741 C.ar 1 <1> -0.0308 37 C37 -3.8500 0.6704 0.8936 C.ar 1 <1> -0.0488 38 O38 -5.7719 1.2078 3.9804 O.3 1 <1> -0.3363 39 C39 -6.8976 0.4460 4.1521 C.ar 1 <1> 0.0644 40 C40 -7.9947 0.6160 3.2993 C.ar 1 <1> -0.0311 41 C41 -9.1450 -0.1624 3.4747 C.ar 1 <1> -0.0538 42 C42 -9.1982 -1.1110 4.5031 C.ar 1 <1> -0.0557 43 C43 -8.1010 -1.2810 5.3559 C.ar 1 <1> -0.0538 44 C44 -6.9507 -0.5026 5.1804 C.ar 1 <1> -0.0311 45 C45 1.4837 0.0968 3.8881 C.3 1 <1> -0.0128 46 C46 2.1677 -1.2426 3.7537 C.2 1 <1> 0.0438 47 O47 2.5808 -1.8189 4.7465 O.co2 1 <1> -0.5464 48 O48 2.3186 -1.7900 2.5621 O.co2 1 <1> -0.5464 49 C49 4.4517 1.8997 2.3249 C.3 1 <1> -0.0128 50 C50 3.7642 3.0822 1.6851 C.2 1 <1> 0.0438 51 O51 2.5610 3.2339 1.8187 O.co2 1 <1> -0.5464 52 O52 4.4649 3.9517 0.9814 O.co2 1 <1> -0.5464 53 H53 2.8982 -0.7716 0.8357 H 1 <1> 0.0422 54 H54 3.9648 -0.0879 2.9330 H 1 <1> 0.0315 55 H55 1.9628 2.0803 3.2607 H 1 <1> 0.0315 56 H56 1.2729 1.8121 0.9249 H 1 <1> 0.0422 57 H57 1.5781 -0.5753 -0.7698 H 1 <1> 0.0516 58 H58 1.7307 -0.3728 -2.5532 H 1 <1> 0.0516 59 H59 3.7942 -1.7671 -2.5221 H 1 <1> 0.0282 60 H60 3.6040 -1.9919 -0.7449 H 1 <1> 0.0282 61 H61 2.6919 -3.9141 -1.9988 H 1 <1> 0.0230 62 H62 1.3927 -3.0535 -1.1159 H 1 <1> 0.0230 63 H63 1.5829 -2.8286 -2.8931 H 1 <1> 0.0230 64 H64 3.0434 1.3157 -3.3906 H 1 <1> 0.0571 65 H65 4.0034 2.3611 -2.2814 H 1 <1> 0.0571 66 H66 6.2937 1.7037 -1.6230 H 1 <1> 0.0654 67 H67 8.3790 0.5768 -2.3659 H 1 <1> 0.0671 68 H68 6.1264 -1.6955 -5.2422 H 1 <1> 0.0671 69 H69 4.0411 -0.5686 -4.4993 H 1 <1> 0.0654 70 H70 9.9674 -1.4873 -2.0573 H 1 <1> 0.0671 71 H71 10.5871 -3.6310 -0.9660 H 1 <1> 0.0651 72 H72 9.8457 -5.7868 -1.9526 H 1 <1> 0.0650 73 H73 8.4850 -5.7987 -4.0308 H 1 <1> 0.0651 74 H74 7.8657 -3.6550 -5.1222 H 1 <1> 0.0671 75 H75 0.4970 1.5385 -0.7291 H 1 <1> 0.0516 76 H76 -1.1868 1.2270 -1.2882 H 1 <1> 0.0516 77 H77 -2.0611 2.4536 0.6924 H 1 <1> 0.0282 78 H78 -0.3721 2.7839 1.2245 H 1 <1> 0.0282 79 H79 -1.3232 4.7065 0.0009 H 1 <1> 0.0230 80 H80 0.0577 4.0000 -0.8945 H 1 <1> 0.0230 81 H81 -1.6313 3.6698 -1.4267 H 1 <1> 0.0230 82 H82 -2.1972 -0.7016 -0.6121 H 1 <1> 0.0571 83 H83 -1.4973 -1.7110 0.7056 H 1 <1> 0.0571 84 H84 -2.0454 -1.2403 3.0617 H 1 <1> 0.0654 85 H85 -3.7886 -0.4094 4.6239 H 1 <1> 0.0671 86 H86 -5.6105 1.8026 1.4147 H 1 <1> 0.0671 87 H87 -3.8671 0.9718 -0.1475 H 1 <1> 0.0654 88 H88 -7.9535 1.3504 2.5031 H 1 <1> 0.0671 89 H89 -9.9945 -0.0307 2.8143 H 1 <1> 0.0651 90 H90 -10.0889 -1.7138 4.6390 H 1 <1> 0.0650 91 H91 -8.1421 -2.0154 6.1522 H 1 <1> 0.0651 92 H92 -6.1011 -0.6344 5.8407 H 1 <1> 0.0671 93 H93 1.6485 0.4801 4.9058 H 1 <1> 0.0311 94 H94 0.4067 -0.0336 3.7063 H 1 <1> 0.0311 95 H95 4.7618 2.1764 3.3433 H 1 <1> 0.0311 96 H96 5.3334 1.6326 1.7240 H 1 <1> 0.0311 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 1 5 1 5 5 6 1 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 11 ar 11 11 6 ar 12 9 12 1 13 12 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 13 ar 20 1 19 1 21 19 20 2 22 19 21 1 23 21 53 1 24 21 22 1 25 22 54 1 26 22 23 1 27 23 55 1 28 23 24 1 29 24 56 1 30 24 21 1 31 24 25 1 32 25 26 2 33 25 27 1 34 27 28 1 35 28 29 1 36 29 30 1 37 27 31 1 38 31 32 1 39 32 33 ar 40 33 34 ar 41 34 35 ar 42 35 36 ar 43 36 37 ar 44 37 32 ar 45 35 38 1 46 38 39 1 47 39 40 ar 48 40 41 ar 49 41 42 ar 50 42 43 ar 51 43 44 ar 52 44 39 ar 53 23 45 1 54 45 46 1 55 46 47 1 56 46 48 1 57 22 49 1 58 49 50 1 59 50 51 1 60 50 52 1 61 2 57 1 62 2 58 1 63 3 59 1 64 3 60 1 65 4 61 1 66 4 62 1 67 4 63 1 68 5 64 1 69 5 65 1 70 7 66 1 71 8 67 1 72 10 68 1 73 11 69 1 74 14 70 1 75 15 71 1 76 16 72 1 77 17 73 1 78 18 74 1 79 28 75 1 80 28 76 1 81 29 77 1 82 29 78 1 83 30 79 1 84 30 80 1 85 30 81 1 86 31 82 1 87 31 83 1 88 33 84 1 89 34 85 1 90 36 86 1 91 37 87 1 92 40 88 1 93 41 89 1 94 42 90 1 95 43 91 1 96 44 92 1 97 45 93 1 98 45 94 1 99 49 95 1 100 49 96 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 29 32 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:31 2004 @MOLECULE 29 32 1 51 54 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -1.9827 2.8039 2.4738 F 1 <1> -0.2270 2 C2 -1.0542 2.0679 1.8268 C.2 1 <1> 0.1439 3 C3 0.2472 2.2322 2.1009 C.2 1 <1> 0.0605 4 N4 1.2059 1.5059 1.4661 N.am 1 <1> -0.2188 5 C5 0.8947 0.5774 0.5224 C.2 1 <1> 0.0650 6 C6 1.8385 -0.1388 -0.1036 C.2 1 <1> -0.0218 7 C7 3.2531 0.1039 0.2576 C.2 1 <1> -0.0434 8 C8 3.5654 1.0176 1.1867 C.2 1 <1> 0.0654 9 C9 2.4596 1.7634 1.8281 C.2 1 <1> 0.2507 10 O10 2.6972 2.6118 2.6863 O.2 1 <1> -0.3236 11 C11 4.9744 1.2734 1.5604 C.2 1 <1> 0.0835 12 O12 5.2363 2.0832 2.4345 O.co2 1 <1> -0.5386 13 O13 5.9477 0.6255 0.9479 O.co2 1 <1> -0.5386 14 C14 1.4692 -1.1646 -1.1484 C.3 1 <1> -0.0158 15 C15 2.5330 -1.6534 -2.0699 C.3 1 <1> -0.0460 16 C16 1.4636 -0.7496 -2.5793 C.3 1 <1> -0.0460 17 C17 -0.5281 0.3551 0.1807 C.2 1 <1> -0.0120 18 C18 -1.4670 1.0745 0.8104 C.2 1 <1> 0.0664 19 N19 -2.7831 0.8940 0.5191 N.pl3 1 <1> -0.3217 20 C20 -3.1497 -0.5278 0.5896 C.3 1 <1> 0.0290 21 C21 -4.4374 -0.6320 -0.2485 C.3 1 <1> 0.0220 22 C22 -4.3469 0.5187 -1.2679 C.3 1 <1> -0.0246 23 C23 -3.0771 1.2915 -0.8653 C.3 1 <1> 0.0215 24 C24 -4.4712 -1.9721 -0.9818 C.3 1 <1> -0.0226 25 N25 -4.5460 -3.0652 -0.0017 N.4 1 <1> 0.2208 26 C26 -5.6936 -2.0222 -1.8939 C.3 1 <1> -0.0214 27 C27 -0.9157 -0.6665 -0.8614 C.3 1 <1> -0.0409 28 H28 -5.3062 -0.4907 0.3911 H 1 <1> 0.0375 29 H29 -3.5684 -2.0816 -1.5790 H 1 <1> 0.0850 30 H30 0.5442 2.9648 2.8499 H 1 <1> 0.0825 31 H31 4.0432 -0.4622 -0.2336 H 1 <1> 0.0624 32 H32 0.6934 -1.8459 -0.7692 H 1 <1> 0.0345 33 H33 3.5617 -1.2756 -1.9752 H 1 <1> 0.0271 34 H34 2.5480 -2.7068 -2.3863 H 1 <1> 0.0271 35 H35 1.7000 0.2920 -2.8420 H 1 <1> 0.0271 36 H36 0.6863 -1.1391 -3.2531 H 1 <1> 0.0271 37 H37 -2.3624 -1.1612 0.1549 H 1 <1> 0.0507 38 H38 -3.3472 -0.8342 1.6274 H 1 <1> 0.0507 39 H39 -4.2451 0.1314 -2.2924 H 1 <1> 0.0289 40 H40 -5.2267 1.1755 -1.2009 H 1 <1> 0.0289 41 H41 -2.2339 1.0195 -1.5171 H 1 <1> 0.0502 42 H42 -3.2519 2.3765 -0.9113 H 1 <1> 0.0502 43 H43 -4.5679 -3.9453 -0.4927 H 1 <1> 0.1997 44 H44 -3.7367 -3.0445 0.5988 H 1 <1> 0.1997 45 H45 -5.3852 -2.9759 0.5494 H 1 <1> 0.1997 46 H46 -5.6298 -1.2016 -2.6237 H 1 <1> 0.0284 47 H47 -5.7198 -2.9803 -2.4337 H 1 <1> 0.0284 48 H48 -6.6108 -1.9017 -1.2988 H 1 <1> 0.0284 49 H49 -0.0044 -1.1422 -1.2529 H 1 <1> 0.0268 50 H50 -1.5569 -1.4380 -0.4101 H 1 <1> 0.0268 51 H51 -1.4469 -0.1746 -1.6895 H 1 <1> 0.0268 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 5 6 2 6 6 7 1 7 7 8 2 8 8 9 1 9 9 4 1 10 9 10 2 11 8 11 1 12 11 12 1 13 11 13 1 14 6 14 1 15 14 15 1 16 15 16 1 17 16 14 1 18 5 17 1 19 17 18 2 20 18 2 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 28 1 25 21 22 1 26 22 23 1 27 23 19 1 28 21 24 1 29 24 29 1 30 24 25 1 31 24 26 1 32 17 27 1 33 3 30 1 34 7 31 1 35 14 32 1 36 15 33 1 37 15 34 1 38 16 35 1 39 16 36 1 40 20 37 1 41 20 38 1 42 22 39 1 43 22 40 1 44 23 41 1 45 23 42 1 46 25 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 27 51 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 8 6 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:31 2004 @MOLECULE 8 6 1 12 11 1 0 0 SMALL GASTEIGER @ATOM 1 O1 0.1412 -0.3148 0.2931 O.3 1 <1> -0.2799 2 C2 -1.1665 -0.0661 0.0683 C.2 1 <1> 0.2458 3 O3 -1.4951 0.7880 -0.7385 O.2 1 <1> -0.3015 4 C4 -2.2225 -0.8450 0.8156 C.3 1 <1> 0.0318 5 C5 1.0645 0.4123 -0.4110 C.2 1 <1> 0.0428 6 C6 2.3734 0.2037 -0.2138 C.2 1 <1> -0.0699 7 H7 -3.2164 -0.4988 0.4957 H 1 <1> 0.0390 8 H8 -2.1272 -1.9174 0.5904 H 1 <1> 0.0390 9 H9 -2.1163 -0.6781 1.8976 H 1 <1> 0.0390 10 H10 0.7347 1.1598 -1.1310 H 1 <1> 0.0953 11 H11 3.1073 0.7817 -0.7735 H 1 <1> 0.0594 12 H12 2.7032 -0.5438 0.5062 H 1 <1> 0.0594 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 1 5 1 5 5 6 2 6 4 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 6 11 1 11 6 12 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 25 28 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:31 2004 @MOLECULE 25 28 1 35 38 1 0 0 SMALL GASTEIGER @ATOM 1 S1 0.1275 -1.7886 0.8154 S.3 1 <1> -0.0599 2 C2 -1.2213 -0.9482 0.0359 C.2 1 <1> 0.1355 3 C3 -2.2721 -1.6448 -0.4181 C.2 1 <1> 0.1144 4 C4 -3.4031 -0.9482 -1.0708 C.ar 1 <1> 0.0466 5 C5 -3.3528 0.4446 -1.2033 C.ar 1 <1> 0.0907 6 C6 -4.4095 1.1280 -1.8168 C.ar 1 <1> -0.0275 7 C7 -5.5164 0.4186 -2.2978 C.ar 1 <1> -0.0526 8 C8 -5.5668 -0.9742 -2.1654 C.ar 1 <1> -0.0538 9 C9 -4.5101 -1.6576 -1.5519 C.ar 1 <1> -0.0411 10 O10 -2.2601 1.1680 -0.7310 O.3 1 <1> -0.2761 11 C11 -1.1884 0.5237 -0.1143 C.2 1 <1> 0.2914 12 O12 -0.2358 1.1661 0.2960 O.2 1 <1> -0.2986 13 O13 -2.2997 -3.0073 -0.2775 O.3 1 <1> -0.3631 14 C14 1.6354 -1.3852 -0.0191 C.2 1 <1> 0.1355 15 C15 2.6524 -0.8373 0.6600 C.2 1 <1> 0.1144 16 C16 3.9154 -0.4981 -0.0330 C.ar 1 <1> 0.0466 17 C17 4.0249 -0.7598 -1.4039 C.ar 1 <1> 0.0907 18 C18 5.2087 -0.4485 -2.0836 C.ar 1 <1> -0.0275 19 C19 6.2828 0.1244 -1.3922 C.ar 1 <1> -0.0526 20 C20 6.1732 0.3861 -0.0213 C.ar 1 <1> -0.0538 21 C21 4.9895 0.0749 0.6583 C.ar 1 <1> -0.0411 22 O22 2.9673 -1.3294 -2.1092 O.3 1 <1> -0.2761 23 C23 1.7738 -1.6530 -1.4681 C.2 1 <1> 0.2914 24 O24 0.8528 -2.1516 -2.0939 O.2 1 <1> -0.2986 25 O25 2.5225 -0.5901 2.0012 O.3 1 <1> -0.3631 26 H26 -4.3706 2.2064 -1.9194 H 1 <1> 0.0678 27 H27 -6.3346 0.9478 -2.7728 H 1 <1> 0.0657 28 H28 -6.4239 -1.5234 -2.5379 H 1 <1> 0.0656 29 H29 -4.5490 -2.7360 -1.4494 H 1 <1> 0.0665 30 H30 -1.5040 -3.2895 0.1581 H 1 <1> 0.1987 31 H31 5.2936 -0.6511 -3.1451 H 1 <1> 0.0678 32 H32 7.1994 0.3654 -1.9184 H 1 <1> 0.0657 33 H33 7.0049 0.8297 0.5140 H 1 <1> 0.0656 34 H34 4.9046 0.2776 1.7198 H 1 <1> 0.0665 35 H35 1.6582 -0.8648 2.2840 H 1 <1> 0.1987 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 4 ar 10 5 10 1 11 10 11 1 12 11 2 1 13 11 12 2 14 3 13 1 15 1 14 1 16 14 15 2 17 15 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 16 ar 24 17 22 1 25 22 23 1 26 23 14 1 27 23 24 2 28 15 25 1 29 6 26 1 30 7 27 1 31 8 28 1 32 9 29 1 33 13 30 1 34 18 31 1 35 19 32 1 36 20 33 1 37 21 34 1 38 25 35 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 27 30 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:31 2004 @MOLECULE 27 30 1 43 46 1 0 0 SMALL GASTEIGER @ATOM 1 O1 2.2897 0.1473 -2.7587 O.3 1 <1> -0.2781 2 C2 3.0347 1.1064 -2.0763 C.ar 1 <1> 0.0900 3 C3 2.8079 1.3590 -0.7181 C.ar 1 <1> 0.0444 4 C4 3.5670 2.3269 -0.0498 C.ar 1 <1> -0.0414 5 C5 4.5530 3.0424 -0.7397 C.ar 1 <1> -0.0539 6 C6 4.7798 2.7898 -2.0979 C.ar 1 <1> -0.0527 7 C7 4.0207 1.8218 -2.7662 C.ar 1 <1> -0.0277 8 C8 1.7592 0.5878 -0.0138 C.2 1 <1> 0.1019 9 C9 1.0430 -0.3346 -0.6708 C.2 1 <1> 0.0866 10 C10 1.3001 -0.5848 -2.1067 C.2 1 <1> 0.2788 11 O11 0.6527 -1.4228 -2.7124 O.2 1 <1> -0.3014 12 C12 -0.0258 -1.1186 0.0526 C.3 1 <1> 0.0459 13 C13 -0.5093 -2.2622 -0.8380 C.3 1 <1> -0.0408 14 C14 -1.4282 -3.1786 -0.0352 C.3 1 <1> -0.0641 15 C15 -1.1858 -0.2078 0.3764 C.2 1 <1> 0.0866 16 C16 -1.7413 0.5384 -0.5880 C.2 1 <1> 0.1019 17 C17 -2.8785 1.4331 -0.2773 C.ar 1 <1> 0.0444 18 C18 -3.3590 1.4835 1.0367 C.ar 1 <1> 0.0900 19 C19 -4.4336 2.3215 1.3575 C.ar 1 <1> -0.0277 20 C20 -5.0278 3.1091 0.3643 C.ar 1 <1> -0.0527 21 C21 -4.5474 3.0588 -0.9498 C.ar 1 <1> -0.0539 22 C22 -3.4727 2.2208 -1.2706 C.ar 1 <1> -0.0414 23 O23 -2.7810 0.7074 2.0388 O.3 1 <1> -0.2781 24 C24 -1.7093 -0.1394 1.7590 C.2 1 <1> 0.2788 25 O25 -1.2099 -0.8152 2.6436 O.2 1 <1> -0.3014 26 O26 -1.2545 0.4729 -1.8670 O.3 1 <1> -0.3651 27 O27 1.5198 0.8180 1.3153 O.3 1 <1> -0.3651 28 H28 3.3914 2.5224 1.0019 H 1 <1> 0.0664 29 H29 5.1408 3.7919 -0.2222 H 1 <1> 0.0656 30 H30 5.5432 3.3438 -2.6321 H 1 <1> 0.0656 31 H31 4.1964 1.6262 -3.8178 H 1 <1> 0.0678 32 H32 0.3789 -1.5225 0.9923 H 1 <1> 0.0446 33 H33 -1.0695 -1.8574 -1.6937 H 1 <1> 0.0275 34 H34 0.3516 -2.8460 -1.1957 H 1 <1> 0.0275 35 H35 -1.7715 -3.9985 -0.6833 H 1 <1> 0.0230 36 H36 -0.8812 -3.6028 0.8196 H 1 <1> 0.0230 37 H37 -2.3023 -2.6142 0.3216 H 1 <1> 0.0230 38 H38 -4.8056 2.3605 2.3749 H 1 <1> 0.0678 39 H39 -5.8599 3.7579 0.6127 H 1 <1> 0.0656 40 H40 -5.0075 3.6687 -1.7188 H 1 <1> 0.0656 41 H41 -3.1007 2.1818 -2.2880 H 1 <1> 0.0664 42 H42 -0.5320 -0.1434 -1.8917 H 1 <1> 0.1983 43 H43 2.1095 1.4963 1.6228 H 1 <1> 0.1983 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 3 8 1 9 8 9 2 10 9 10 1 11 10 1 1 12 10 11 2 13 9 12 1 14 12 13 1 15 13 14 1 16 12 15 1 17 15 16 2 18 16 17 1 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 17 ar 25 18 23 1 26 23 24 1 27 24 15 1 28 24 25 2 29 16 26 1 30 8 27 1 31 4 28 1 32 5 29 1 33 6 30 1 34 7 31 1 35 12 32 1 36 13 33 1 37 13 34 1 38 14 35 1 39 14 36 1 40 14 37 1 41 19 38 1 42 20 39 1 43 21 40 1 44 22 41 1 45 26 42 1 46 27 43 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 47 50 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:31 2004 @MOLECULE 47 50 1 90 93 1 0 0 SMALL GASTEIGER @ATOM 1 S1 7.4187 -0.6788 -2.0755 S.3 1 <1> 0.2122 2 O2 6.9690 -2.0121 -2.3300 O.co2 1 <1> -0.3742 3 O3 7.1259 0.1469 -3.2057 O.co2 1 <1> -0.3742 4 O4 6.6823 -0.1099 -0.8048 O.3 1 <1> -0.2823 5 C5 5.2608 -0.1191 -0.9606 C.3 1 <1> 0.1017 6 C6 4.6357 -0.9793 0.1534 C.3 1 <1> 0.0823 7 C7 3.0972 -0.9345 0.1032 C.3 1 <1> -0.0150 8 C8 2.5741 0.5132 0.1491 C.3 1 <1> -0.0022 9 C9 3.1992 1.3734 -0.9649 C.3 1 <1> -0.0240 10 C10 2.5832 2.7848 -0.9773 C.3 1 <1> -0.0449 11 C11 1.0625 2.6957 -1.2035 C.3 1 <1> -0.0271 12 C12 0.3914 1.6208 -0.3823 C.2 1 <1> -0.0416 13 C13 1.0714 0.6393 0.2260 C.2 1 <1> -0.0294 14 C14 0.3515 -0.3888 1.0655 C.3 1 <1> 0.1034 15 C15 -1.0511 -0.6679 0.4940 C.3 1 <1> 0.1068 16 C16 -1.8378 0.6492 0.3602 C.3 1 <1> 0.0243 17 C17 -3.2481 0.6370 -0.2583 C.3 1 <1> -0.0233 18 C18 -3.3468 2.0388 -0.8882 C.3 1 <1> -0.0302 19 C19 -1.9251 2.5219 -1.0477 C.2 1 <1> -0.0797 20 C20 -1.0829 1.7466 -0.3511 C.2 1 <1> -0.0395 21 C21 -4.3344 0.3988 0.7896 C.3 1 <1> -0.0396 22 C22 -5.1777 -0.8089 0.3836 C.3 1 <1> -0.0465 23 C23 -6.2908 -1.0207 1.4088 C.3 1 <1> -0.0315 24 C24 -7.0875 -2.2493 1.0401 C.2 1 <1> -0.0740 25 C25 -8.1220 -2.1482 0.1945 C.2 1 <1> -0.0992 26 C26 -6.7184 -3.5919 1.6244 C.3 1 <1> -0.0258 27 C27 -7.6433 -4.6651 1.0573 C.3 1 <1> -0.0590 28 C28 -5.2732 -3.9236 1.2639 C.3 1 <1> -0.0590 29 C29 -5.2268 1.6329 0.8868 C.3 1 <1> -0.0621 30 C30 -2.0487 1.0244 1.8243 C.3 1 <1> -0.0529 31 O31 -0.9217 -1.2713 -0.7960 O.3 1 <1> -0.2961 32 C32 -1.4828 -2.4842 -0.9875 C.2 1 <1> 0.2517 33 O33 -2.1091 -3.0158 -0.0855 O.2 1 <1> -0.2968 34 C34 -1.3352 -3.1828 -2.3180 C.3 1 <1> 0.0350 35 O35 0.2251 0.1013 2.4029 O.3 1 <1> -0.3850 36 C36 4.7377 1.3286 -0.9147 C.3 1 <1> -0.0029 37 C37 5.3199 2.1294 -2.0760 C.3 1 <1> -0.0572 38 C38 5.2377 2.0229 0.3489 C.3 1 <1> -0.0572 39 C39 3.0277 1.0182 1.5158 C.3 1 <1> -0.0554 40 O40 5.0712 -2.3329 0.0015 O.3 1 <1> -0.3893 41 O41 8.9730 -0.6885 -1.8210 O.co2 1 <1> -0.3742 42 H42 5.0190 -0.5558 -1.9273 H 1 <1> 0.0620 43 H43 4.9724 -0.6113 1.1203 H 1 <1> 0.0618 44 H44 2.9121 0.9081 -1.9055 H 1 <1> 0.0315 45 H45 0.9261 -1.3127 1.0700 H 1 <1> 0.0665 46 H46 -1.5847 -1.3367 1.1660 H 1 <1> 0.0621 47 H47 -3.3651 -0.1534 -0.9967 H 1 <1> 0.0316 48 H48 2.7496 -1.3995 -0.8311 H 1 <1> 0.0299 49 H49 2.6887 -1.4786 0.9675 H 1 <1> 0.0299 50 H50 2.7684 3.2782 -0.0118 H 1 <1> 0.0271 51 H51 3.0275 3.3757 -1.7918 H 1 <1> 0.0271 52 H52 0.6069 3.6598 -0.9336 H 1 <1> 0.0313 53 H53 0.8743 2.4759 -2.2647 H 1 <1> 0.0313 54 H54 -3.8355 1.9891 -1.8724 H 1 <1> 0.0311 55 H55 -3.9005 2.7232 -0.2287 H 1 <1> 0.0311 56 H56 -1.6257 3.3812 -1.6459 H 1 <1> 0.0575 57 H57 -3.8728 0.2188 1.7717 H 1 <1> 0.0301 58 H58 -5.6312 -0.6325 -0.6029 H 1 <1> 0.0271 59 H59 -4.5476 -1.7099 0.3510 H 1 <1> 0.0271 60 H60 -5.8548 -1.1658 2.4082 H 1 <1> 0.0310 61 H61 -6.9625 -0.1496 1.4155 H 1 <1> 0.0310 62 H62 -8.6965 -3.0343 -0.0714 H 1 <1> 0.0534 63 H63 -8.3882 -1.1800 -0.2269 H 1 <1> 0.0534 64 H64 -6.8106 -3.5604 2.7200 H 1 <1> 0.0340 65 H65 -7.3678 -5.6392 1.4877 H 1 <1> 0.0235 66 H66 -8.6868 -4.4389 1.3217 H 1 <1> 0.0235 67 H67 -7.5356 -4.7135 -0.0363 H 1 <1> 0.0235 68 H68 -4.6137 -3.1457 1.6761 H 1 <1> 0.0235 69 H69 -4.9928 -4.8960 1.6948 H 1 <1> 0.0235 70 H70 -5.1559 -3.9500 0.1705 H 1 <1> 0.0235 71 H71 -4.6123 2.4971 1.1793 H 1 <1> 0.0233 72 H72 -5.6913 1.8377 -0.0890 H 1 <1> 0.0233 73 H73 -6.0057 1.4736 1.6470 H 1 <1> 0.0233 74 H74 -1.0728 1.0519 2.3311 H 1 <1> 0.0239 75 H75 -2.5163 2.0176 1.8934 H 1 <1> 0.0239 76 H76 -2.6863 0.2747 2.3155 H 1 <1> 0.0239 77 H77 -1.8580 -4.1496 -2.2748 H 1 <1> 0.0396 78 H78 -1.7812 -2.5698 -3.1150 H 1 <1> 0.0396 79 H79 -0.2711 -3.3604 -2.5324 H 1 <1> 0.0396 80 H80 1.0916 0.2725 2.7527 H 1 <1> 0.2103 81 H81 4.9368 3.1594 -2.0284 H 1 <1> 0.0236 82 H82 6.4172 2.1518 -2.0034 H 1 <1> 0.0236 83 H83 5.0164 1.6782 -3.0322 H 1 <1> 0.0236 84 H84 4.8492 1.4888 1.2286 H 1 <1> 0.0236 85 H85 6.3372 2.0058 0.3763 H 1 <1> 0.0236 86 H86 4.8781 3.0621 0.3732 H 1 <1> 0.0236 87 H87 2.5722 0.3930 2.2979 H 1 <1> 0.0238 88 H88 4.1227 0.9509 1.5961 H 1 <1> 0.0238 89 H89 2.7046 2.0601 1.6569 H 1 <1> 0.0238 90 H90 6.0204 -2.3578 0.0328 H 1 <1> 0.2099 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 42 1 6 5 6 1 7 6 43 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 44 1 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 2 16 13 8 1 17 13 14 1 18 14 45 1 19 14 15 1 20 15 46 1 21 15 16 1 22 16 17 1 23 17 47 1 24 17 18 1 25 18 19 1 26 19 20 2 27 20 12 1 28 20 16 1 29 17 21 1 30 21 22 1 31 22 23 1 32 23 24 1 33 24 25 2 34 24 26 1 35 26 27 1 36 26 28 1 37 21 29 1 38 16 30 1 39 15 31 1 40 31 32 1 41 32 33 2 42 32 34 1 43 14 35 1 44 9 36 1 45 36 5 1 46 36 37 1 47 36 38 1 48 8 39 1 49 6 40 1 50 1 41 1 51 7 48 1 52 7 49 1 53 10 50 1 54 10 51 1 55 11 52 1 56 11 53 1 57 18 54 1 58 18 55 1 59 19 56 1 60 21 57 1 61 22 58 1 62 22 59 1 63 23 60 1 64 23 61 1 65 25 62 1 66 25 63 1 67 26 64 1 68 27 65 1 69 27 66 1 70 27 67 1 71 28 68 1 72 28 69 1 73 28 70 1 74 29 71 1 75 29 72 1 76 29 73 1 77 30 74 1 78 30 75 1 79 30 76 1 80 34 77 1 81 34 78 1 82 34 79 1 83 35 80 1 84 37 81 1 85 37 82 1 86 37 83 1 87 38 84 1 88 38 85 1 89 38 86 1 90 39 87 1 91 39 88 1 92 39 89 1 93 40 90 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 19 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:31 2004 @MOLECULE 19 19 1 35 35 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -0.9555 -1.4489 0.8103 S.2 1 <1> -0.1099 2 C2 -0.7719 -0.1805 -0.3218 C.2 1 <1> 0.1977 3 N3 -1.8672 0.4703 -0.7974 N.am 1 <1> -0.2170 4 N4 -3.1392 0.0644 -0.4108 N.am 1 <1> -0.2246 5 C5 -4.2362 0.6710 -0.9383 C.2 1 <1> 0.1604 6 S6 -4.0510 1.9869 -2.0145 S.2 1 <1> -0.1241 7 N7 -5.4804 0.2310 -0.6099 N.am 1 <1> -0.3093 8 C8 -5.6393 -0.9095 0.3038 C.3 1 <1> 0.0111 9 C9 -6.6664 0.8959 -1.1687 C.3 1 <1> 0.0111 10 N10 0.4695 0.1774 -0.7465 N.am 1 <1> -0.2157 11 N11 1.6410 -0.4728 -0.1920 N.2 1 <1> -0.2118 12 C12 2.7478 0.1784 0.1135 C.2 1 <1> 0.0646 13 C13 2.8332 1.6691 -0.1116 C.3 1 <1> -0.0168 14 C14 3.9050 -0.5524 0.6765 C.ar 1 <1> 0.0758 15 N15 3.7554 -1.8197 1.0853 N.ar 1 <1> -0.2784 16 C16 4.7757 -2.5187 1.6010 C.ar 1 <1> 0.0162 17 C17 6.0440 -1.9399 1.7302 C.ar 1 <1> -0.0365 18 C18 6.2329 -0.6172 1.3122 C.ar 1 <1> -0.0500 19 C19 5.1468 0.0861 0.7776 C.ar 1 <1> -0.0257 20 H20 -1.7575 1.2409 -1.4253 H 1 <1> 0.1995 21 H21 -3.2477 -0.6736 0.2552 H 1 <1> 0.1974 22 H22 -6.7119 -1.1100 0.4432 H 1 <1> 0.0467 23 H23 -5.1607 -1.8026 -0.1242 H 1 <1> 0.0467 24 H24 -5.1893 -0.6740 1.2795 H 1 <1> 0.0467 25 H25 -6.3411 1.7181 -1.8231 H 1 <1> 0.0467 26 H26 -7.2547 0.1789 -1.7601 H 1 <1> 0.0467 27 H27 -7.2834 1.3074 -0.3564 H 1 <1> 0.0467 28 H28 0.5744 0.8890 -1.4412 H 1 <1> 0.2185 29 H29 3.8265 2.0224 0.2025 H 1 <1> 0.0314 30 H30 2.6933 1.8959 -1.1788 H 1 <1> 0.0314 31 H31 2.0651 2.1831 0.4849 H 1 <1> 0.0314 32 H32 4.6176 -3.5422 1.9212 H 1 <1> 0.0911 33 H33 6.8676 -2.5076 2.1478 H 1 <1> 0.0687 34 H34 7.2046 -0.1451 1.4011 H 1 <1> 0.0639 35 H35 5.2658 1.1114 0.4464 H 1 <1> 0.0696 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 7 9 1 9 2 10 1 10 10 11 1 11 11 12 2 12 12 13 1 13 12 14 1 14 14 15 ar 15 15 16 ar 16 16 17 ar 17 17 18 ar 18 18 19 ar 19 19 14 ar 20 3 20 1 21 4 21 1 22 8 22 1 23 8 23 1 24 8 24 1 25 9 25 1 26 9 26 1 27 9 27 1 28 10 28 1 29 13 29 1 30 13 30 1 31 13 31 1 32 16 32 1 33 17 33 1 34 18 34 1 35 19 35 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 54 57 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:31 2004 @MOLECULE 54 57 1 98 101 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -6.8937 1.1240 -1.9376 S.3 1 <1> -0.0792 2 C2 -6.7506 -0.2808 -0.8704 C.2 1 <1> 0.0669 3 N3 -5.5101 -0.7046 -1.0251 N.2 1 <1> -0.2671 4 C4 -4.6880 -0.0024 -1.9145 C.2 1 <1> 0.0633 5 C5 -5.2313 1.0503 -2.5408 C.2 1 <1> 0.0074 6 C6 -3.2551 -0.4125 -2.1570 C.3 1 <1> 0.0730 7 N7 -2.3899 0.2068 -1.1427 N.am 1 <1> -0.2747 8 C8 -1.8150 1.5386 -1.3810 C.3 1 <1> 0.0158 9 C9 -2.1272 -0.4378 -0.0094 C.2 1 <1> 0.2752 10 O10 -2.3495 -1.6648 0.0777 O.2 1 <1> -0.3317 11 N11 -1.6280 0.2231 1.0312 N.am 1 <1> -0.2802 12 C12 -1.1772 -0.5124 2.2215 C.3 1 <1> 0.1148 13 C13 -2.0268 -0.1048 3.4243 C.3 1 <1> -0.0150 14 C14 -3.4881 -0.4533 3.1564 C.3 1 <1> -0.0601 15 C15 -1.5447 -0.8521 4.6643 C.3 1 <1> -0.0601 16 C16 0.2717 -0.1872 2.4953 C.2 1 <1> 0.2180 17 O17 0.5657 0.8261 3.1275 O.2 1 <1> -0.3361 18 N18 1.2300 -0.9964 2.0528 N.am 1 <1> -0.2942 19 C19 2.6018 -0.8588 2.5629 C.3 1 <1> 0.0440 20 C20 3.5886 -0.9415 1.3992 C.3 1 <1> -0.0017 21 C21 3.4777 0.3216 0.5466 C.3 1 <1> 0.0805 22 O22 2.2949 0.2539 -0.2542 O.3 1 <1> -0.3894 23 C23 4.7018 0.4323 -0.3613 C.3 1 <1> 0.0719 24 N24 4.8017 -0.7721 -1.1981 N.am 1 <1> -0.2642 25 C25 5.8680 -1.5614 -1.1028 C.2 1 <1> 0.3348 26 O26 6.7593 -1.2901 -0.3153 O.2 1 <1> -0.2946 27 O27 5.9639 -2.6627 -1.8777 O.3 1 <1> -0.2967 28 C28 7.1176 -3.4935 -1.7237 C.3 1 <1> 0.0900 29 C29 7.0401 -4.6474 -2.6946 C.2 1 <1> 0.0398 30 S30 6.2278 -6.2031 -2.4647 S.3 1 <1> -0.0777 31 C31 6.6609 -6.8568 -4.0516 C.2 1 <1> 0.0506 32 N32 7.3632 -5.9066 -4.6400 N.2 1 <1> -0.2756 33 C33 7.5710 -4.7224 -3.9226 C.2 1 <1> 0.0333 34 C34 4.5630 1.6636 -1.2554 C.3 1 <1> -0.0021 35 C35 4.5868 2.9099 -0.4031 C.ar 1 <1> -0.0451 36 C36 3.3878 3.5450 -0.0581 C.ar 1 <1> -0.0585 37 C37 3.4098 4.7004 0.7321 C.ar 1 <1> -0.0615 38 C38 4.6309 5.2208 1.1774 C.ar 1 <1> -0.0617 39 C39 5.8299 4.5857 0.8324 C.ar 1 <1> -0.0615 40 C40 5.8078 3.4302 0.0421 C.ar 1 <1> -0.0585 41 C41 2.8908 -1.9829 3.5567 C.3 1 <1> -0.0050 42 C42 4.2352 -1.7498 4.2034 C.ar 1 <1> -0.0452 43 C43 5.3369 -2.5277 3.8280 C.ar 1 <1> -0.0585 44 C44 6.5834 -2.3115 4.4276 C.ar 1 <1> -0.0615 45 C45 6.7282 -1.3174 5.4026 C.ar 1 <1> -0.0617 46 C46 5.6264 -0.5394 5.7780 C.ar 1 <1> -0.0615 47 C47 4.3800 -0.7556 5.1784 C.ar 1 <1> -0.0585 48 C48 -7.8168 -0.8673 0.0237 C.3 1 <1> 0.0056 49 C49 -7.7934 -0.1592 1.3752 C.3 1 <1> -0.0545 50 C50 -9.1849 -0.6793 -0.6255 C.3 1 <1> -0.0545 51 H51 -1.2825 -1.5814 2.0487 H 1 <1> 0.0658 52 H52 2.7087 0.1023 3.0614 H 1 <1> 0.0554 53 H53 3.4272 1.1937 1.1952 H 1 <1> 0.0617 54 H54 5.5981 0.5259 0.2482 H 1 <1> 0.0586 55 H55 -4.7553 1.7137 -3.2614 H 1 <1> 0.0815 56 H56 -3.1626 -1.5061 -2.0841 H 1 <1> 0.0598 57 H57 -2.9339 -0.0746 -3.1533 H 1 <1> 0.0598 58 H58 -1.2029 1.8250 -0.5130 H 1 <1> 0.0472 59 H59 -1.1777 1.5172 -2.2772 H 1 <1> 0.0472 60 H60 -2.6200 2.2769 -1.5108 H 1 <1> 0.0472 61 H61 -1.5593 1.2204 1.0039 H 1 <1> 0.1744 62 H62 -1.9273 0.9760 3.6026 H 1 <1> 0.0323 63 H63 -4.0923 -0.1568 4.0265 H 1 <1> 0.0233 64 H64 -3.8467 0.0897 2.2696 H 1 <1> 0.0233 65 H65 -3.5927 -1.5371 3.0003 H 1 <1> 0.0233 66 H66 -0.4913 -0.5954 4.8501 H 1 <1> 0.0233 67 H67 -2.1448 -0.5564 5.5374 H 1 <1> 0.0233 68 H68 -1.6259 -1.9372 4.5035 H 1 <1> 0.0233 69 H69 1.0173 -1.6984 1.3731 H 1 <1> 0.1791 70 H70 4.6153 -1.0211 1.7857 H 1 <1> 0.0313 71 H71 3.3548 -1.8152 0.7732 H 1 <1> 0.0313 72 H72 1.5385 0.1853 0.3165 H 1 <1> 0.2099 73 H73 4.0680 -0.9980 -1.8390 H 1 <1> 0.1857 74 H74 8.0270 -2.9117 -1.9341 H 1 <1> 0.0610 75 H75 7.1561 -3.8922 -0.6993 H 1 <1> 0.0610 76 H76 6.4030 -7.8344 -4.4562 H 1 <1> 0.1031 77 H77 8.1407 -3.8962 -4.3453 H 1 <1> 0.0948 78 H78 5.4001 1.7035 -1.9678 H 1 <1> 0.0336 79 H79 3.6084 1.6232 -1.8003 H 1 <1> 0.0336 80 H80 2.4423 3.1421 -0.4028 H 1 <1> 0.0620 81 H81 2.4814 5.1921 0.9992 H 1 <1> 0.0618 82 H82 4.6480 6.1154 1.7893 H 1 <1> 0.0618 83 H83 6.7754 4.9886 1.1771 H 1 <1> 0.0618 84 H84 6.7362 2.9384 -0.2251 H 1 <1> 0.0620 85 H85 2.1174 -1.9974 4.3387 H 1 <1> 0.0335 86 H86 2.9112 -2.9491 3.0314 H 1 <1> 0.0335 87 H87 5.2248 -3.2975 3.0730 H 1 <1> 0.0620 88 H88 7.4365 -2.9139 4.1369 H 1 <1> 0.0618 89 H89 7.6933 -1.1500 5.8669 H 1 <1> 0.0618 90 H90 5.7385 0.2304 6.5329 H 1 <1> 0.0618 91 H91 3.5270 -0.1532 5.4690 H 1 <1> 0.0620 92 H92 -7.6370 -1.9435 0.1628 H 1 <1> 0.0393 93 H93 -8.5725 -0.5921 2.0199 H 1 <1> 0.0239 94 H94 -6.8134 -0.2986 1.8548 H 1 <1> 0.0239 95 H95 -7.9956 0.9135 1.2402 H 1 <1> 0.0239 96 H96 -9.1932 -1.1924 -1.5985 H 1 <1> 0.0239 97 H97 -9.9668 -1.1133 0.0149 H 1 <1> 0.0239 98 H98 -9.3811 0.3914 -0.7836 H 1 <1> 0.0239 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 4 6 1 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 2 11 9 11 1 12 11 12 1 13 12 51 1 14 12 13 1 15 13 14 1 16 13 15 1 17 12 16 1 18 16 17 2 19 16 18 1 20 18 19 1 21 19 52 1 22 19 20 1 23 20 21 1 24 21 53 1 25 21 22 1 26 21 23 1 27 23 54 1 28 23 24 1 29 24 25 1 30 25 26 2 31 25 27 1 32 27 28 1 33 28 29 1 34 29 30 1 35 30 31 1 36 31 32 2 37 32 33 1 38 33 29 2 39 23 34 1 40 34 35 1 41 35 36 ar 42 36 37 ar 43 37 38 ar 44 38 39 ar 45 39 40 ar 46 40 35 ar 47 19 41 1 48 41 42 1 49 42 43 ar 50 43 44 ar 51 44 45 ar 52 45 46 ar 53 46 47 ar 54 47 42 ar 55 2 48 1 56 48 49 1 57 48 50 1 58 5 55 1 59 6 56 1 60 6 57 1 61 8 58 1 62 8 59 1 63 8 60 1 64 11 61 1 65 13 62 1 66 14 63 1 67 14 64 1 68 14 65 1 69 15 66 1 70 15 67 1 71 15 68 1 72 18 69 1 73 20 70 1 74 20 71 1 75 22 72 1 76 24 73 1 77 28 74 1 78 28 75 1 79 31 76 1 80 33 77 1 81 34 78 1 82 34 79 1 83 36 80 1 84 37 81 1 85 38 82 1 86 39 83 1 87 40 84 1 88 41 85 1 89 41 86 1 90 43 87 1 91 44 88 1 92 45 89 1 93 46 90 1 94 47 91 1 95 48 92 1 96 49 93 1 97 49 94 1 98 49 95 1 99 50 96 1 100 50 97 1 101 50 98 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 69 72 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:31 2004 @MOLECULE 69 72 1 125 128 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.3361 -0.8326 5.2560 N.am 1 <1> -0.2560 2 C2 -2.1788 0.5442 5.7465 C.3 1 <1> 0.1398 3 C3 -1.6836 1.5039 4.6485 C.3 1 <1> -0.0153 4 C4 -2.5619 1.4047 3.3874 C.3 1 <1> -0.0481 5 C5 -2.6876 -0.0524 2.9050 C.3 1 <1> -0.0328 6 C6 -3.1582 -0.9740 4.0456 C.3 1 <1> 0.0319 7 C7 -3.1769 1.3708 4.9715 C.2 1 <1> 0.2807 8 O8 -2.9667 2.6844 4.7424 O.3 1 <1> -0.2932 9 C9 -3.5368 3.2559 3.5619 C.3 1 <1> 0.0934 10 C10 -2.6715 4.4003 3.0018 C.3 1 <1> 0.0123 11 C11 -2.6754 4.4222 1.4621 C.3 1 <1> 0.0709 12 C12 -1.3351 4.9343 0.9031 C.3 1 <1> 0.0428 13 C13 -0.9612 4.2637 -0.3974 C.2 1 <1> 0.1327 14 C14 0.4909 3.9591 -0.6772 C.3 1 <1> 0.0455 15 C15 0.5336 2.6925 -1.4982 C.2 1 <1> -0.0706 16 C16 1.3487 1.6294 -1.5216 C.2 1 <1> -0.0752 17 C17 2.5790 1.2218 -0.7466 C.3 1 <1> -0.0293 18 C18 2.4111 -0.2824 -0.4622 C.3 1 <1> -0.0378 19 C19 3.0830 -0.7457 0.8437 C.3 1 <1> -0.0212 20 C20 2.4293 -2.0041 1.4444 C.3 1 <1> 0.0872 21 C21 2.4652 -1.9408 2.9827 C.3 1 <1> 0.1148 22 O22 1.2484 -2.3835 3.5897 O.3 1 <1> -0.3304 23 C23 1.0935 -1.8170 4.8935 C.3 1 <1> 0.2508 24 C24 2.1518 -2.4621 5.8073 C.3 1 <1> 0.0247 25 C25 3.5715 -2.2570 5.2470 C.3 1 <1> -0.0157 26 C26 3.6316 -2.5956 3.7459 C.3 1 <1> 0.0874 27 O27 4.8693 -2.1237 3.2071 O.3 1 <1> -0.3771 28 C28 5.6404 -3.1810 2.6307 C.3 1 <1> 0.0369 29 C29 2.0560 -1.8728 7.2117 C.3 1 <1> -0.0566 30 C30 -0.2024 -2.2236 5.5596 C.2 1 <1> 0.2683 31 C31 -1.4778 -1.7986 4.9406 C.2 1 <1> 0.2843 32 O32 -1.8033 -2.4588 3.9551 O.2 1 <1> -0.3207 33 O33 -0.1963 -2.8872 6.5952 O.2 1 <1> -0.3238 34 O34 1.2080 -0.3988 4.7500 O.3 1 <1> -0.3550 35 O35 1.0695 -2.0812 1.0087 O.3 1 <1> -0.3771 36 C36 0.8002 -3.2975 0.3064 C.3 1 <1> 0.0369 37 C37 0.9269 -0.6356 -0.4288 C.3 1 <1> -0.0620 38 C38 0.9460 0.6073 -2.5576 C.3 1 <1> -0.0437 39 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3.4156 1.0909 H 1 <1> 0.0605 61 H61 1.0274 3.8142 0.2582 H 1 <1> 0.0471 62 H62 2.8012 -0.8585 -1.2986 H 1 <1> 0.0302 63 H63 2.9740 -2.8845 1.1098 H 1 <1> 0.0623 64 H64 2.5444 -0.8806 3.2138 H 1 <1> 0.0649 65 H65 1.9470 -3.5247 5.9201 H 1 <1> 0.0360 66 H66 3.5795 -3.6751 3.6207 H 1 <1> 0.0623 67 H67 -4.0978 0.3851 0.8605 H 1 <1> 0.0344 68 H68 -4.4596 -2.2487 0.4580 H 1 <1> 0.0622 69 H69 -7.4510 -1.9186 0.9435 H 1 <1> 0.0619 70 H70 -1.7244 2.5380 5.0211 H 1 <1> 0.0298 71 H71 -0.6503 1.2444 4.3748 H 1 <1> 0.0298 72 H72 -3.5693 1.7838 3.6139 H 1 <1> 0.0267 73 H73 -2.1098 2.0000 2.5805 H 1 <1> 0.0267 74 H74 -3.4223 -0.1054 2.0881 H 1 <1> 0.0285 75 H75 -1.7080 -0.4068 2.5519 H 1 <1> 0.0285 76 H76 -4.1970 -0.7227 4.3059 H 1 <1> 0.0518 77 H77 -3.0980 -2.0201 3.7110 H 1 <1> 0.0518 78 H78 -1.4107 6.0165 0.7213 H 1 <1> 0.0418 79 H79 -0.5389 4.7316 1.6345 H 1 <1> 0.0418 80 H80 -0.2716 2.6296 -2.2287 H 1 <1> 0.0583 81 H81 3.4884 1.3898 -1.3422 H 1 <1> 0.0312 82 H82 2.6439 1.7759 0.2014 H 1 <1> 0.0312 83 H83 4.1390 -0.9761 0.6396 H 1 <1> 0.0294 84 H84 3.0123 0.0616 1.5874 H 1 <1> 0.0294 85 H85 3.8681 -1.2060 5.3790 H 1 <1> 0.0296 86 H86 4.2734 -2.9146 5.7806 H 1 <1> 0.0296 87 H87 6.5778 -2.7649 2.2331 H 1 <1> 0.0524 88 H88 5.8790 -3.9324 3.3977 H 1 <1> 0.0524 89 H89 5.0793 -3.6493 1.8086 H 1 <1> 0.0524 90 H90 1.0371 -2.0277 7.5963 H 1 <1> 0.0234 91 H91 2.7711 -2.3758 7.8792 H 1 <1> 0.0234 92 H92 2.2670 -0.7937 7.1809 H 1 <1> 0.0234 93 H93 1.1090 0.0074 5.6031 H 1 <1> 0.2136 94 H94 -0.2548 -3.3052 -0.0049 H 1 <1> 0.0524 95 H95 1.4379 -3.3636 -0.5874 H 1 <1> 0.0524 96 H96 0.9858 -4.1594 0.9641 H 1 <1> 0.0524 97 H97 0.4578 -0.3003 -1.3656 H 1 <1> 0.0233 98 H98 0.8025 -1.7245 -0.3357 H 1 <1> 0.0233 99 H99 0.4396 -0.1287 0.4171 H 1 <1> 0.0233 100 H100 0.0480 0.9645 -3.0829 H 1 <1> 0.0274 101 H101 1.7580 0.4728 -3.2873 H 1 <1> 0.0274 102 H102 0.7178 -0.3517 -2.0695 H 1 <1> 0.0274 103 H103 0.5689 5.2769 -2.3924 H 1 <1> 0.0277 104 H104 1.1163 6.0241 -0.8474 H 1 <1> 0.0277 105 H105 3.0183 5.5896 -2.3613 H 1 <1> 0.0230 106 H106 3.1452 4.5969 -0.8759 H 1 <1> 0.0230 107 H107 2.5979 3.8496 -2.4209 H 1 <1> 0.0230 108 H108 -4.5555 4.9565 1.3535 H 1 <1> 0.2098 109 H109 -3.1580 5.7065 4.6415 H 1 <1> 0.0234 110 H110 -2.5048 6.5486 3.2021 H 1 <1> 0.0234 111 H111 -4.1948 5.9250 3.1975 H 1 <1> 0.0234 112 H112 -5.5404 1.5145 3.3313 H 1 <1> 0.0575 113 H113 -4.0984 -1.2760 2.6623 H 1 <1> 0.0297 114 H114 -5.8732 -1.0717 2.8933 H 1 <1> 0.0297 115 H115 -5.6865 -0.4849 -1.1062 H 1 <1> 0.0291 116 H116 -7.4613 -0.2806 -0.8752 H 1 <1> 0.0291 117 H117 -6.1022 1.5741 0.1412 H 1 <1> 0.0272 118 H118 -7.1016 0.6849 1.3476 H 1 <1> 0.0272 119 H119 -6.7622 -3.7348 -0.3045 H 1 <1> 0.2099 120 H120 -4.6359 -5.2985 1.9982 H 1 <1> 0.0524 121 H121 -4.5029 -4.5657 0.3693 H 1 <1> 0.0524 122 H122 -3.4737 -3.9644 1.7198 H 1 <1> 0.0524 123 H123 -3.0010 1.1951 0.7585 H 1 <1> 0.0275 124 H124 -2.6116 2.9418 0.8294 H 1 <1> 0.0275 125 H125 -1.7131 1.7708 1.8620 H 1 <1> 0.0275 @BOND 1 1 2 1 2 2 57 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 1 1 8 2 7 1 9 7 8 1 10 8 9 1 11 9 58 1 12 9 10 1 13 10 59 1 14 10 11 1 15 11 60 1 16 11 12 1 17 12 13 1 18 13 14 1 19 14 61 1 20 14 15 1 21 15 16 2 22 16 17 1 23 17 18 1 24 18 62 1 25 18 19 1 26 19 20 1 27 20 63 1 28 20 21 1 29 21 64 1 30 21 22 1 31 22 23 1 32 23 24 1 33 24 65 1 34 24 25 1 35 25 26 1 36 26 66 1 37 26 21 1 38 26 27 1 39 27 28 1 40 24 29 1 41 23 30 1 42 30 31 1 43 31 1 1 44 31 32 2 45 30 33 2 46 23 34 1 47 20 35 1 48 35 36 1 49 18 37 1 50 16 38 1 51 14 39 1 52 39 40 1 53 13 41 2 54 11 42 1 55 10 43 1 56 9 44 1 57 44 45 2 58 45 46 1 59 46 67 1 60 46 47 1 61 47 48 1 62 48 68 1 63 48 49 1 64 49 69 1 65 49 50 1 66 50 51 1 67 51 46 1 68 49 52 1 69 48 53 1 70 53 54 1 71 44 55 1 72 7 56 2 73 3 70 1 74 3 71 1 75 4 72 1 76 4 73 1 77 5 74 1 78 5 75 1 79 6 76 1 80 6 77 1 81 12 78 1 82 12 79 1 83 15 80 1 84 17 81 1 85 17 82 1 86 19 83 1 87 19 84 1 88 25 85 1 89 25 86 1 90 28 87 1 91 28 88 1 92 28 89 1 93 29 90 1 94 29 91 1 95 29 92 1 96 34 93 1 97 36 94 1 98 36 95 1 99 36 96 1 100 37 97 1 101 37 98 1 102 37 99 1 103 38 100 1 104 38 101 1 105 38 102 1 106 39 103 1 107 39 104 1 108 40 105 1 109 40 106 1 110 40 107 1 111 42 108 1 112 43 109 1 113 43 110 1 114 43 111 1 115 45 112 1 116 47 113 1 117 47 114 1 118 50 115 1 119 50 116 1 120 51 117 1 121 51 118 1 122 52 119 1 123 54 120 1 124 54 121 1 125 54 122 1 126 55 123 1 127 55 124 1 128 55 125 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 51 53 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:31 2004 @MOLECULE 51 53 1 135 137 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -4.4417 -5.5431 -2.9738 N.4 1 <1> 0.2445 2 C2 -4.2119 -6.4830 -4.0805 C.3 1 <1> -0.0152 3 C3 -4.9308 -7.8202 -3.8279 C.3 1 <1> -0.0071 4 C4 -6.4326 -7.6084 -3.5607 C.3 1 <1> -0.0424 5 C5 -6.6641 -6.5333 -2.4827 C.3 1 <1> -0.0071 6 C6 -5.8706 -5.2500 -2.7914 C.3 1 <1> -0.0152 7 C7 -6.0552 -4.2392 -1.6631 C.3 1 <1> -0.0190 8 C8 -6.4292 -4.5807 -4.0439 C.3 1 <1> -0.0190 9 C9 -2.7149 -6.7213 -4.2558 C.3 1 <1> -0.0190 10 C10 -4.6937 -5.8723 -5.3933 C.3 1 <1> -0.0190 11 C11 -3.7143 -4.2925 -3.2341 C.3 1 <1> -0.0078 12 C12 -2.6503 -4.0886 -2.1566 C.3 1 <1> 0.0965 13 O13 -1.9740 -2.8492 -2.3831 O.3 1 <1> -0.2967 14 C14 -0.9657 -2.5158 -1.5497 C.2 1 <1> 0.2733 15 O15 -0.6326 -3.2800 -0.6590 O.2 1 <1> -0.2950 16 C16 -0.2502 -1.1970 -1.7199 C.3 1 <1> 0.1555 17 C17 -0.8337 -0.1719 -0.7485 C.3 1 <1> -0.0187 18 C18 -2.3326 -0.0226 -1.0052 C.3 1 <1> -0.0388 19 C19 -2.7077 1.4585 -0.9854 C.3 1 <1> -0.0470 20 C20 -2.9979 1.8912 0.4511 C.3 1 <1> -0.0351 21 C21 -1.6764 2.1211 1.2076 C.3 1 <1> -0.0495 22 C22 -1.9280 2.6316 2.6385 C.3 1 <1> -0.0471 23 C23 -2.8047 3.8978 2.6387 C.3 1 <1> -0.0098 24 C24 -4.1262 3.6679 1.8822 C.3 1 <1> 0.0621 25 C25 -3.8746 3.1573 0.4513 C.3 1 <1> -0.0070 26 C26 -5.2060 2.8694 -0.2410 C.3 1 <1> -0.0323 27 C27 -6.3293 3.5936 0.4955 C.3 1 <1> -0.0597 28 C28 -5.4732 1.3671 -0.2251 C.3 1 <1> -0.0597 29 C29 -5.1452 3.3600 -1.6847 C.3 1 <1> -0.0597 30 O30 -4.8522 4.8983 1.8208 O.3 1 <1> -0.3912 31 C31 -3.0949 4.3305 4.0751 C.3 1 <1> -0.0325 32 C32 -3.9345 5.6047 4.0628 C.3 1 <1> -0.0597 33 C33 -1.7796 4.5949 4.8023 C.3 1 <1> -0.0597 34 C34 -3.8605 3.2239 4.7949 C.3 1 <1> -0.0597 35 C35 -3.1116 -0.7600 0.0830 C.3 1 <1> -0.0530 36 C36 -2.4471 -0.5198 1.4356 C.3 1 <1> -0.0650 37 C37 1.2208 -1.3817 -1.4331 C.2 1 <1> 0.2733 38 O38 1.5819 -1.8094 -0.3490 O.2 1 <1> -0.2950 39 O39 2.1363 -1.0736 -2.3762 O.3 1 <1> -0.2967 40 C40 3.5147 -1.3061 -2.0750 C.3 1 <1> 0.0965 41 C41 4.3773 -0.8459 -3.2493 C.3 1 <1> -0.0078 42 N42 5.7904 -1.1287 -2.9597 N.4 1 <1> 0.2445 43 C43 6.5375 0.1350 -2.8835 C.3 1 <1> -0.0152 44 C44 8.0179 -0.1177 -2.5469 C.3 1 <1> -0.0071 45 C45 8.6598 -1.1017 -3.5426 C.3 1 <1> -0.0424 46 C46 7.8050 -2.3723 -3.7052 C.3 1 <1> -0.0071 47 C47 6.3324 -2.0244 -3.9917 C.3 1 <1> -0.0152 48 C48 5.4997 -3.3013 -4.0629 C.3 1 <1> -0.0190 49 C49 6.2091 -1.3713 -5.3654 C.3 1 <1> -0.0190 50 C50 5.9115 1.0444 -1.8300 C.3 1 <1> -0.0190 51 C51 6.4250 0.8890 -4.2054 C.3 1 <1> -0.0190 52 H52 -4.0808 -5.9466 -2.1235 H 1 <1> 0.2045 53 H53 -4.8230 -8.4648 -4.7127 H 1 <1> 0.0323 54 H54 -4.4877 -8.3120 -2.9494 H 1 <1> 0.0323 55 H55 -6.9255 -7.2820 -4.4883 H 1 <1> 0.0269 56 H56 -6.8774 -8.5519 -3.2116 H 1 <1> 0.0269 57 H57 -7.7337 -6.2796 -2.4445 H 1 <1> 0.0323 58 H58 -6.3350 -6.9189 -1.5065 H 1 <1> 0.0323 59 H59 -7.1284 -4.0316 -1.5403 H 1 <1> 0.0287 60 H60 -5.6601 -4.6506 -0.7226 H 1 <1> 0.0287 61 H61 -5.5351 -3.3020 -1.9103 H 1 <1> 0.0287 62 H62 -7.4976 -4.3687 -3.8904 H 1 <1> 0.0287 63 H63 -5.8998 -3.6350 -4.2317 H 1 <1> 0.0287 64 H64 -6.3177 -5.2510 -4.9088 H 1 <1> 0.0287 65 H65 -2.5592 -7.4256 -5.0863 H 1 <1> 0.0287 66 H66 -2.2091 -5.7732 -4.4907 H 1 <1> 0.0287 67 H67 -2.2936 -7.1533 -3.3361 H 1 <1> 0.0287 68 H68 -4.5140 -6.5885 -6.2087 H 1 <1> 0.0287 69 H69 -5.7712 -5.6592 -5.3347 H 1 <1> 0.0287 70 H70 -4.1390 -4.9456 -5.6018 H 1 <1> 0.0287 71 H71 -3.2212 -4.3452 -4.2159 H 1 <1> 0.0836 72 H72 -4.4125 -3.4429 -3.2102 H 1 <1> 0.0836 73 H73 -3.1248 -4.0592 -1.1647 H 1 <1> 0.0600 74 H74 -1.9166 -4.9071 -2.1972 H 1 <1> 0.0600 75 H75 -0.3662 -0.8400 -2.7538 H 1 <1> 0.0640 76 H76 -0.6819 -0.5106 0.2869 H 1 <1> 0.0291 77 H77 -0.3479 0.8034 -0.8991 H 1 <1> 0.0291 78 H78 -2.5897 -0.4599 -1.9812 H 1 <1> 0.0301 79 H79 -1.8739 2.0597 -1.3767 H 1 <1> 0.0271 80 H80 -3.6079 1.6235 -1.5956 H 1 <1> 0.0271 81 H81 -3.5622 1.0952 0.9588 H 1 <1> 0.0304 82 H82 -1.1228 1.1727 1.2700 H 1 <1> 0.0268 83 H83 -1.0761 2.8713 0.6722 H 1 <1> 0.0268 84 H84 -2.4444 1.8520 3.2178 H 1 <1> 0.0269 85 H85 -0.9659 2.8757 3.1125 H 1 <1> 0.0269 86 H86 -2.2517 4.7106 2.1453 H 1 <1> 0.0331 87 H87 -4.7325 2.9304 2.4285 H 1 <1> 0.0599 88 H88 -3.3594 3.9441 -0.1192 H 1 <1> 0.0334 89 H89 -7.2835 3.3812 -0.0089 H 1 <1> 0.0235 90 H90 -6.3867 3.2380 1.5348 H 1 <1> 0.0235 91 H91 -6.1496 4.6787 0.4798 H 1 <1> 0.0235 92 H92 -4.6595 0.8530 -0.7576 H 1 <1> 0.0235 93 H93 -5.5082 1.0033 0.8124 H 1 <1> 0.0235 94 H94 -6.4255 1.1501 -0.7310 H 1 <1> 0.0235 95 H95 -4.9524 4.4430 -1.6871 H 1 <1> 0.0235 96 H96 -4.3308 2.8501 -2.2202 H 1 <1> 0.0235 97 H97 -6.1040 3.1658 -2.1876 H 1 <1> 0.0235 98 H98 -5.0061 5.2111 2.7045 H 1 <1> 0.2098 99 H99 -4.1387 5.9090 5.0999 H 1 <1> 0.0235 100 H100 -3.3853 6.4109 3.5545 H 1 <1> 0.0235 101 H101 -4.8895 5.4197 3.5492 H 1 <1> 0.0235 102 H102 -1.1810 3.6721 4.8066 H 1 <1> 0.0235 103 H103 -1.2164 5.3847 4.2837 H 1 <1> 0.0235 104 H104 -1.9794 4.8970 5.8409 H 1 <1> 0.0235 105 H105 -4.8065 3.0397 4.2647 H 1 <1> 0.0235 106 H106 -3.2663 2.2983 4.7992 H 1 <1> 0.0235 107 H107 -4.0826 3.5318 5.8273 H 1 <1> 0.0235 108 H108 -4.1446 -0.3841 0.1221 H 1 <1> 0.0265 109 H109 -3.1132 -1.8399 -0.1261 H 1 <1> 0.0265 110 H110 -3.0136 -1.0537 2.2128 H 1 <1> 0.0230 111 H111 -1.4152 -0.9004 1.4195 H 1 <1> 0.0230 112 H112 -2.4466 0.5554 1.6676 H 1 <1> 0.0230 113 H113 3.8016 -0.7375 -1.1782 H 1 <1> 0.0600 114 H114 3.6841 -2.3801 -1.9082 H 1 <1> 0.0600 115 H115 4.0855 -1.3874 -4.1612 H 1 <1> 0.0836 116 H116 4.2546 0.2367 -3.4005 H 1 <1> 0.0836 117 H117 5.8611 -1.6032 -2.0732 H 1 <1> 0.2045 118 H118 8.5697 0.8327 -2.5933 H 1 <1> 0.0323 119 H119 8.0940 -0.5466 -1.5369 H 1 <1> 0.0323 120 H120 8.7524 -0.6171 -4.5257 H 1 <1> 0.0269 121 H121 9.6536 -1.3964 -3.1746 H 1 <1> 0.0269 122 H122 8.1915 -2.9666 -4.5462 H 1 <1> 0.0323 123 H123 7.8485 -2.9622 -2.7778 H 1 <1> 0.0323 124 H124 5.9184 -3.9591 -4.8388 H 1 <1> 0.0287 125 H125 5.5307 -3.8238 -3.0955 H 1 <1> 0.0287 126 H126 4.4595 -3.0567 -4.3238 H 1 <1> 0.0287 127 H127 6.6187 -2.0539 -6.1245 H 1 <1> 0.0287 128 H128 5.1512 -1.1749 -5.5938 H 1 <1> 0.0287 129 H129 6.7781 -0.4302 -5.3857 H 1 <1> 0.0287 130 H130 6.4806 1.9846 -1.7847 H 1 <1> 0.0287 131 H131 4.8692 1.2693 -2.1001 H 1 <1> 0.0287 132 H132 5.9467 0.5567 -0.8447 H 1 <1> 0.0287 133 H133 6.9891 1.8303 -4.1299 H 1 <1> 0.0287 134 H134 6.8474 0.2827 -5.0202 H 1 <1> 0.0287 135 H135 5.3705 1.1195 -4.4172 H 1 <1> 0.0287 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 6 7 1 8 6 8 1 9 2 9 1 10 2 10 1 11 1 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 20 21 1 22 21 22 1 23 22 23 1 24 23 24 1 25 24 25 1 26 25 20 1 27 25 26 1 28 26 27 1 29 26 28 1 30 26 29 1 31 24 30 1 32 23 31 1 33 31 32 1 34 31 33 1 35 31 34 1 36 18 35 1 37 35 36 1 38 16 37 1 39 37 38 2 40 37 39 1 41 39 40 1 42 40 41 1 43 41 42 1 44 42 43 1 45 43 44 1 46 44 45 1 47 45 46 1 48 46 47 1 49 47 42 1 50 47 48 1 51 47 49 1 52 43 50 1 53 43 51 1 54 1 52 1 55 3 53 1 56 3 54 1 57 4 55 1 58 4 56 1 59 5 57 1 60 5 58 1 61 7 59 1 62 7 60 1 63 7 61 1 64 8 62 1 65 8 63 1 66 8 64 1 67 9 65 1 68 9 66 1 69 9 67 1 70 10 68 1 71 10 69 1 72 10 70 1 73 11 71 1 74 11 72 1 75 12 73 1 76 12 74 1 77 16 75 1 78 17 76 1 79 17 77 1 80 18 78 1 81 19 79 1 82 19 80 1 83 20 81 1 84 21 82 1 85 21 83 1 86 22 84 1 87 22 85 1 88 23 86 1 89 24 87 1 90 25 88 1 91 27 89 1 92 27 90 1 93 27 91 1 94 28 92 1 95 28 93 1 96 28 94 1 97 29 95 1 98 29 96 1 99 29 97 1 100 30 98 1 101 32 99 1 102 32 100 1 103 32 101 1 104 33 102 1 105 33 103 1 106 33 104 1 107 34 105 1 108 34 106 1 109 34 107 1 110 35 108 1 111 35 109 1 112 36 110 1 113 36 111 1 114 36 112 1 115 40 113 1 116 40 114 1 117 41 115 1 118 41 116 1 119 42 117 1 120 44 118 1 121 44 119 1 122 45 120 1 123 45 121 1 124 46 122 1 125 46 123 1 126 48 124 1 127 48 125 1 128 48 126 1 129 49 127 1 130 49 128 1 131 49 129 1 132 50 130 1 133 50 131 1 134 50 132 1 135 51 133 1 136 51 134 1 137 51 135 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 23 23 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:31 2004 @MOLECULE 23 23 1 53 53 1 0 0 SMALL GASTEIGER @ATOM 1 O1 3.7156 1.5512 0.4016 O.3 1 <1> -0.3520 2 C2 3.0995 0.6246 1.2998 C.3 1 <1> 0.0826 3 C3 1.8516 0.1497 0.5324 C.3 1 <1> 0.0289 4 C4 1.6400 1.2798 -0.4465 C.2 1 <1> -0.0447 5 C5 2.7544 2.0240 -0.4524 C.2 1 <1> 0.0376 6 C6 0.6484 -0.0520 1.4524 C.3 1 <1> 0.0304 7 C7 -0.6206 -0.0254 0.6345 C.2 1 <1> 0.1554 8 O8 -0.6264 -0.4765 -0.4883 O.2 1 <1> -0.3356 9 C9 -1.8825 0.5643 1.2177 C.3 1 <1> 0.1505 10 O10 -1.6749 1.9509 1.4990 O.3 1 <1> -0.3769 11 C11 -3.0258 0.4137 0.2151 C.3 1 <1> 0.1204 12 O12 -3.2421 -0.9736 -0.0561 O.3 1 <1> -0.3738 13 C13 -3.6443 -1.6917 1.1133 C.3 1 <1> 0.0371 14 C14 -4.2993 1.0231 0.7996 C.3 1 <1> 0.0818 15 O15 -4.1055 2.4247 1.0066 O.3 1 <1> -0.3894 16 C16 -5.4577 0.8075 -0.1701 C.3 1 <1> -0.0364 17 C17 2.0777 -1.1870 -0.1681 C.3 1 <1> -0.0523 18 C18 4.0303 -0.5362 1.6477 C.3 1 <1> 0.0103 19 C19 4.7889 -0.9722 0.3974 C.3 1 <1> -0.0539 20 C20 5.0243 -0.0887 2.7155 C.3 1 <1> -0.0539 21 C21 3.2159 -1.6947 2.1719 C.2 1 <1> -0.0830 22 C22 3.6355 -2.9520 1.9750 C.2 1 <1> -0.1020 23 C23 2.7351 1.2780 2.6298 C.3 1 <1> -0.0363 24 H24 0.7444 1.4577 -1.0399 H 1 <1> 0.0643 25 H25 2.8824 2.9111 -1.0709 H 1 <1> 0.0978 26 H26 0.7251 -1.0254 1.9589 H 1 <1> 0.0403 27 H27 0.6088 0.7563 2.1974 H 1 <1> 0.0403 28 H28 -2.1510 0.0318 2.1420 H 1 <1> 0.0753 29 H29 -0.9633 2.0368 2.1225 H 1 <1> 0.2111 30 H30 -2.7772 0.9422 -0.7170 H 1 <1> 0.0657 31 H31 -3.7965 -2.7488 0.8498 H 1 <1> 0.0524 32 H32 -2.8615 -1.6236 1.8830 H 1 <1> 0.0524 33 H33 -4.5878 -1.2797 1.5005 H 1 <1> 0.0524 34 H34 -4.5428 0.5347 1.7546 H 1 <1> 0.0617 35 H35 -4.9007 2.7966 1.3698 H 1 <1> 0.2099 36 H36 -6.3699 1.2488 0.2579 H 1 <1> 0.0255 37 H37 -5.2393 1.2976 -1.1303 H 1 <1> 0.0255 38 H38 -5.6202 -0.2690 -0.3269 H 1 <1> 0.0255 39 H39 2.9387 -1.0947 -0.8464 H 1 <1> 0.0239 40 H40 2.2900 -1.9691 0.5757 H 1 <1> 0.0239 41 H41 1.1875 -1.4586 -0.7543 H 1 <1> 0.0239 42 H42 5.4561 -1.8075 0.6564 H 1 <1> 0.0239 43 H43 4.0797 -1.3063 -0.3742 H 1 <1> 0.0239 44 H44 5.3932 -0.1365 0.0148 H 1 <1> 0.0239 45 H45 4.4697 0.2237 3.6126 H 1 <1> 0.0239 46 H46 5.6920 -0.9221 2.9793 H 1 <1> 0.0239 47 H47 5.6149 0.7622 2.3452 H 1 <1> 0.0239 48 H48 2.2876 -1.5084 2.7099 H 1 <1> 0.0573 49 H49 3.0482 -3.7875 2.3530 H 1 <1> 0.0532 50 H50 4.5638 -3.1383 1.4370 H 1 <1> 0.0532 51 H51 2.2665 0.5261 3.2817 H 1 <1> 0.0255 52 H52 3.6419 1.6618 3.1201 H 1 <1> 0.0255 53 H53 2.0234 2.0996 2.4615 H 1 <1> 0.0255 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 5 1 1 6 3 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 9 10 1 11 9 11 1 12 11 12 1 13 12 13 1 14 11 14 1 15 14 15 1 16 14 16 1 17 3 17 1 18 2 18 1 19 18 19 1 20 18 20 1 21 18 21 1 22 21 22 2 23 2 23 1 24 4 24 1 25 5 25 1 26 6 26 1 27 6 27 1 28 9 28 1 29 10 29 1 30 11 30 1 31 13 31 1 32 13 32 1 33 13 33 1 34 14 34 1 35 15 35 1 36 16 36 1 37 16 37 1 38 16 38 1 39 17 39 1 40 17 40 1 41 17 41 1 42 19 42 1 43 19 43 1 44 19 44 1 45 20 45 1 46 20 46 1 47 20 47 1 48 21 48 1 49 22 49 1 50 22 50 1 51 23 51 1 52 23 52 1 53 23 53 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 27 29 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:31 2004 @MOLECULE 27 29 1 53 55 1 0 0 SMALL GASTEIGER @ATOM 1 N1 5.8475 0.1404 1.3571 N.am 1 <1> -0.2459 2 C2 4.4528 0.1131 1.5940 C.ar 1 <1> 0.0635 3 C3 3.7106 1.2991 1.5424 C.ar 1 <1> -0.0033 4 C4 2.3307 1.2721 1.7768 C.ar 1 <1> -0.0544 5 C5 1.6928 0.0592 2.0629 C.ar 1 <1> -0.0287 6 C6 2.4349 -1.1268 2.1145 C.ar 1 <1> -0.0615 7 C7 3.8149 -1.0999 1.8801 C.ar 1 <1> -0.0398 8 C8 0.2044 0.0301 2.3157 C.3 1 <1> 0.0708 9 O9 -0.4830 -0.2199 1.0870 O.3 1 <1> -0.3717 10 C10 -1.9028 -0.2200 1.2579 C.3 1 <1> 0.0663 11 C11 -2.5685 -0.5298 -0.0616 C.2 1 <1> -0.0599 12 C12 -3.9055 -0.5412 -0.1511 C.2 1 <1> -0.0542 13 C13 -4.5712 -0.8510 -1.4705 C.3 1 <1> 0.0917 14 C14 -6.0615 -1.1674 -1.2457 C.3 1 <1> 0.0060 15 C15 -6.2528 -2.5664 -0.6311 C.3 1 <1> 0.0588 16 O16 -5.6054 -3.5687 -1.4191 O.3 1 <1> -0.3766 17 C17 -4.1917 -3.3640 -1.4842 C.3 1 <1> 0.0509 18 C18 -3.8498 -2.0235 -2.1607 C.3 1 <1> 0.0035 19 C19 -5.7048 -2.5891 0.7930 C.3 1 <1> -0.0386 20 O20 -4.4376 0.3355 -2.2576 O.3 1 <1> -0.3724 21 C21 -3.8185 1.3967 -1.5260 C.3 1 <1> 0.0376 22 C22 4.4113 2.5660 1.2379 C.2 1 <1> -0.0472 23 C23 5.7332 2.5542 1.0189 C.2 1 <1> 0.0089 24 C24 6.4798 1.2779 1.0831 C.2 1 <1> 0.2358 25 O25 7.6932 1.2692 0.8818 O.2 1 <1> -0.3277 26 C26 6.6128 -1.1134 1.4149 C.3 1 <1> 0.0304 27 H27 -7.3136 -2.7913 -0.5425 H 1 <1> 0.0594 28 H28 1.7561 2.1904 1.7368 H 1 <1> 0.0587 29 H29 1.9410 -2.0660 2.3360 H 1 <1> 0.0581 30 H30 4.3895 -2.0182 1.9201 H 1 <1> 0.0602 31 H31 -0.0373 -0.7721 3.0284 H 1 <1> 0.0604 32 H32 -0.1248 0.9999 2.7169 H 1 <1> 0.0604 33 H33 -2.1903 -0.9883 1.9907 H 1 <1> 0.0604 34 H34 -2.2372 0.7699 1.6016 H 1 <1> 0.0604 35 H35 -1.9621 -0.7439 -0.9404 H 1 <1> 0.0592 36 H36 -4.5119 -0.3270 0.7277 H 1 <1> 0.0598 37 H37 -6.4920 -0.4245 -0.5582 H 1 <1> 0.0321 38 H38 -6.5899 -1.1367 -2.2099 H 1 <1> 0.0321 39 H39 -3.7774 -3.3545 -0.4653 H 1 <1> 0.0561 40 H40 -3.7324 -4.1750 -2.0683 H 1 <1> 0.0561 41 H41 -2.7654 -1.8495 -2.0993 H 1 <1> 0.0318 42 H42 -4.1656 -2.0549 -3.2139 H 1 <1> 0.0318 43 H43 -5.8493 -3.5940 1.2163 H 1 <1> 0.0255 44 H44 -4.6301 -2.3549 0.7851 H 1 <1> 0.0255 45 H45 -6.2434 -1.8581 1.4139 H 1 <1> 0.0255 46 H46 -3.7406 2.2813 -2.1751 H 1 <1> 0.0524 47 H47 -4.4276 1.6508 -0.6460 H 1 <1> 0.0524 48 H48 -2.8093 1.0950 -1.2092 H 1 <1> 0.0524 49 H49 3.8564 3.5019 1.1920 H 1 <1> 0.0621 50 H50 6.2572 3.4820 0.7941 H 1 <1> 0.0713 51 H51 5.9276 -1.9406 1.6518 H 1 <1> 0.0512 52 H52 7.0870 -1.3086 0.4418 H 1 <1> 0.0512 53 H53 7.3806 -1.0484 2.1999 H 1 <1> 0.0512 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 2 13 12 13 1 14 13 14 1 15 14 15 1 16 15 27 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 13 1 21 15 19 1 22 13 20 1 23 20 21 1 24 3 22 1 25 22 23 2 26 23 24 1 27 24 1 1 28 24 25 2 29 1 26 1 30 4 28 1 31 6 29 1 32 7 30 1 33 8 31 1 34 8 32 1 35 10 33 1 36 10 34 1 37 11 35 1 38 12 36 1 39 14 37 1 40 14 38 1 41 17 39 1 42 17 40 1 43 18 41 1 44 18 42 1 45 19 43 1 46 19 44 1 47 19 45 1 48 21 46 1 49 21 47 1 50 21 48 1 51 22 49 1 52 23 50 1 53 26 51 1 54 26 52 1 55 26 53 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 23 25 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:31 2004 @MOLECULE 23 25 1 35 37 1 0 0 SMALL GASTEIGER @ATOM 1 I1 2.8797 3.5380 2.3079 I 1 <1> -0.1138 2 C2 1.7210 2.0438 1.4411 C.2 1 <1> 0.0376 3 C3 0.4005 1.8761 1.5957 C.2 1 <1> 0.0407 4 N4 -0.0293 0.7991 0.8851 N.pl3 1 <1> -0.2577 5 C5 1.0733 0.2153 0.2174 C.ar 1 <1> 0.1535 6 N6 1.1987 -0.8421 -0.5962 N.ar 1 <1> -0.2398 7 C7 2.3886 -1.1886 -1.1059 C.ar 1 <1> 0.0876 8 N8 3.4893 -0.4826 -0.8134 N.ar 1 <1> -0.2659 9 C9 3.4338 0.5857 -0.0065 C.ar 1 <1> 0.0435 10 C10 2.2051 0.9729 0.5416 C.ar 1 <1> 0.0716 11 C11 4.8781 1.4853 0.3573 C.3 1 <1> -0.0199 12 C12 -1.4170 0.3184 0.8210 C.3 1 <1> 0.0833 13 C13 -1.9788 0.3694 -0.6119 C.3 1 <1> 0.1111 14 C14 -3.0313 -0.7468 -0.7457 C.3 1 <1> 0.1256 15 C15 -2.8418 -1.6087 0.5163 C.3 1 <1> 0.0071 16 C16 -1.5280 -1.1724 1.1910 C.3 1 <1> 0.0201 17 N17 -2.7704 -3.0301 0.1485 N.4 1 <1> 0.2227 18 O18 -4.3513 -0.1987 -0.7944 O.3 1 <1> -0.3835 19 O19 -2.6085 1.6357 -0.8240 O.3 1 <1> -0.3865 20 H20 -1.9825 0.9502 1.5027 H 1 <1> 0.0609 21 H21 -1.1720 0.1857 -1.3184 H 1 <1> 0.0646 22 H22 -2.8605 -1.3344 -1.6453 H 1 <1> 0.0677 23 H23 -3.6772 -1.4601 1.1974 H 1 <1> 0.0877 24 H24 -0.2390 2.5131 2.2051 H 1 <1> 0.0831 25 H25 2.4615 -2.0488 -1.7615 H 1 <1> 0.1172 26 H26 4.6221 2.3168 1.0304 H 1 <1> 0.0309 27 H27 5.6105 0.8334 0.8559 H 1 <1> 0.0309 28 H28 5.3088 1.8938 -0.5687 H 1 <1> 0.0309 29 H29 -1.5799 -1.2936 2.2830 H 1 <1> 0.0346 30 H30 -0.6688 -1.7315 0.7920 H 1 <1> 0.0346 31 H31 -3.6366 -3.2992 -0.2912 H 1 <1> 0.1998 32 H32 -2.0131 -3.1798 -0.4996 H 1 <1> 0.1998 33 H33 -2.6327 -3.5922 0.9738 H 1 <1> 0.1998 34 H34 -4.4392 0.3267 -1.5810 H 1 <1> 0.2102 35 H35 -1.9575 2.3226 -0.7410 H 1 <1> 0.2100 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 2 1 11 10 5 ar 12 9 11 1 13 4 12 1 14 12 20 1 15 12 13 1 16 13 21 1 17 13 14 1 18 14 22 1 19 14 15 1 20 15 23 1 21 15 16 1 22 16 12 1 23 15 17 1 24 14 18 1 25 13 19 1 26 3 24 1 27 7 25 1 28 11 26 1 29 11 27 1 30 11 28 1 31 16 29 1 32 16 30 1 33 17 31 1 34 17 32 1 35 17 33 1 36 18 34 1 37 19 35 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 40 43 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:31 2004 @MOLECULE 40 43 1 75 78 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.4749 -1.1679 3.0227 N.4 1 <1> 0.2494 2 C2 -0.0708 -0.4820 4.2584 C.3 1 <1> 0.0154 3 C3 1.4507 -0.5932 4.4689 C.3 1 <1> 0.0552 4 C4 1.7751 -1.9004 3.7221 C.3 1 <1> 0.0409 5 C5 0.7320 -1.8866 2.5892 C.3 1 <1> -0.0221 6 C6 3.1903 -1.9221 3.1960 C.ar 1 <1> -0.0227 7 C7 4.0596 -2.9546 3.5681 C.ar 1 <1> -0.0154 8 C8 5.3717 -2.9748 3.0803 C.ar 1 <1> 0.1051 9 C9 5.8146 -1.9625 2.2205 C.ar 1 <1> 0.1049 10 C10 4.9453 -0.9301 1.8484 C.ar 1 <1> -0.0187 11 C11 3.6332 -0.9099 2.3362 C.ar 1 <1> -0.0421 12 O12 7.1207 -2.2183 1.8957 O.3 1 <1> -0.3304 13 C13 7.5881 -3.1563 2.8686 C.3 1 <1> 0.1387 14 O14 6.4071 -3.8491 3.2811 O.3 1 <1> -0.3303 15 C15 1.8232 -0.6612 5.9306 C.2 1 <1> 0.0531 16 O16 1.3906 -1.5631 6.6291 O.co2 1 <1> -0.5459 17 O17 2.6169 0.2552 6.4528 O.co2 1 <1> -0.5459 18 C18 -0.4787 0.9707 4.1992 C.ar 1 <1> 0.0078 19 C19 -0.0761 1.7674 3.1206 C.ar 1 <1> -0.0441 20 C20 -0.4543 3.1142 3.0657 C.ar 1 <1> -0.0277 21 C21 -1.2350 3.6644 4.0893 C.ar 1 <1> 0.0683 22 C22 -1.6375 2.8677 5.1679 C.ar 1 <1> -0.0277 23 C23 -1.2594 1.5209 5.2228 C.ar 1 <1> -0.0441 24 O24 -1.6050 4.9824 4.0356 O.3 1 <1> -0.3631 25 C25 -1.1222 5.7713 2.9450 C.3 1 <1> 0.0315 26 C26 -1.5853 -2.0985 3.2716 C.3 1 <1> 0.0478 27 C27 -2.6275 -1.9391 2.1906 C.2 1 <1> 0.2411 28 O28 -2.3835 -1.2563 1.1970 O.2 1 <1> -0.3325 29 N29 -3.8091 -2.5371 2.3127 N.am 1 <1> -0.2810 30 C30 -4.1596 -3.2236 3.5645 C.3 1 <1> 0.0293 31 C31 -4.8960 -2.2543 4.4880 C.3 1 <1> -0.0333 32 C32 -5.2002 -2.9473 5.8154 C.3 1 <1> -0.0541 33 C33 -5.9663 -1.9907 6.7248 C.3 1 <1> -0.0652 34 C34 -4.7648 -2.5116 1.1960 C.3 1 <1> 0.0293 35 C35 -4.5130 -3.7104 0.2827 C.3 1 <1> -0.0333 36 C36 -5.4793 -3.6615 -0.9000 C.3 1 <1> -0.0541 37 C37 -5.2514 -4.8773 -1.7937 C.3 1 <1> -0.0652 38 H38 -0.5962 -0.9096 5.1098 H 1 <1> 0.0915 39 H39 1.9874 0.2601 4.0595 H 1 <1> 0.0412 40 H40 1.6774 -2.7753 4.3614 H 1 <1> 0.0418 41 H41 -0.7677 -0.5039 2.3232 H 1 <1> 0.2047 42 H42 1.1491 -1.3771 1.7081 H 1 <1> 0.0822 43 H43 0.4542 -2.9186 2.3291 H 1 <1> 0.0822 44 H44 3.7167 -3.7383 4.2339 H 1 <1> 0.0719 45 H45 5.2882 -0.1464 1.1826 H 1 <1> 0.0716 46 H46 2.9601 -0.1105 2.0481 H 1 <1> 0.0696 47 H47 8.3071 -3.8613 2.4260 H 1 <1> 0.0800 48 H48 8.0463 -2.6424 3.7265 H 1 <1> 0.0800 49 H49 0.5284 1.3414 2.3280 H 1 <1> 0.0661 50 H50 -0.1426 3.7310 2.2306 H 1 <1> 0.0678 51 H51 -2.2419 3.2937 5.9605 H 1 <1> 0.0678 52 H52 -1.5711 0.9040 6.0579 H 1 <1> 0.0661 53 H53 -1.5061 6.7970 3.0474 H 1 <1> 0.0490 54 H54 -0.0226 5.7974 2.9588 H 1 <1> 0.0490 55 H55 -1.4754 5.3502 1.9922 H 1 <1> 0.0490 56 H56 -1.2143 -3.1339 3.2585 H 1 <1> 0.0930 57 H57 -2.0460 -1.8775 4.2457 H 1 <1> 0.0930 58 H58 -4.8167 -4.0791 3.3494 H 1 <1> 0.0516 59 H59 -3.2454 -3.5703 4.0684 H 1 <1> 0.0516 60 H60 -4.2667 -1.3733 4.6824 H 1 <1> 0.0284 61 H61 -5.8433 -1.9434 4.0234 H 1 <1> 0.0284 62 H62 -5.8174 -3.8401 5.6372 H 1 <1> 0.0263 63 H63 -4.2607 -3.2336 6.3106 H 1 <1> 0.0263 64 H64 -6.1811 -2.4970 7.6774 H 1 <1> 0.0230 65 H65 -5.3591 -1.0954 6.9240 H 1 <1> 0.0230 66 H66 -6.9159 -1.7020 6.2506 H 1 <1> 0.0230 67 H67 -5.7927 -2.5689 1.5833 H 1 <1> 0.0516 68 H68 -4.6342 -1.5872 0.6143 H 1 <1> 0.0516 69 H69 -3.4817 -3.6787 -0.0986 H 1 <1> 0.0284 70 H70 -4.6785 -4.6446 0.8393 H 1 <1> 0.0284 71 H71 -6.5168 -3.6775 -0.5349 H 1 <1> 0.0263 72 H72 -5.3028 -2.7491 -1.4884 H 1 <1> 0.0263 73 H73 -5.9505 -4.8343 -2.6419 H 1 <1> 0.0230 74 H74 -4.2209 -4.8722 -2.1783 H 1 <1> 0.0230 75 H75 -5.4349 -5.8007 -1.2248 H 1 <1> 0.0230 @BOND 1 1 2 1 2 2 38 1 3 2 3 1 4 3 39 1 5 3 4 1 6 4 40 1 7 4 5 1 8 5 1 1 9 4 6 1 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 6 ar 16 9 12 1 17 12 13 1 18 13 14 1 19 14 8 1 20 3 15 1 21 15 16 1 22 15 17 1 23 2 18 1 24 18 19 ar 25 19 20 ar 26 20 21 ar 27 21 22 ar 28 22 23 ar 29 23 18 ar 30 21 24 1 31 24 25 1 32 1 26 1 33 26 27 1 34 27 28 2 35 27 29 1 36 29 30 1 37 30 31 1 38 31 32 1 39 32 33 1 40 29 34 1 41 34 35 1 42 35 36 1 43 36 37 1 44 1 41 1 45 5 42 1 46 5 43 1 47 7 44 1 48 10 45 1 49 11 46 1 50 13 47 1 51 13 48 1 52 19 49 1 53 20 50 1 54 22 51 1 55 23 52 1 56 25 53 1 57 25 54 1 58 25 55 1 59 26 56 1 60 26 57 1 61 30 58 1 62 30 59 1 63 31 60 1 64 31 61 1 65 32 62 1 66 32 63 1 67 33 64 1 68 33 65 1 69 33 66 1 70 34 67 1 71 34 68 1 72 35 69 1 73 35 70 1 74 36 71 1 75 36 72 1 76 37 73 1 77 37 74 1 78 37 75 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 34 39 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:31 2004 @MOLECULE 34 39 1 57 62 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -3.6955 -3.6664 0.0383 S.3 1 <1> -0.0963 2 C2 -5.4513 -3.5104 0.1988 C.ar 1 <1> 0.0370 3 C3 -6.5799 -4.2454 -0.1832 C.ar 1 <1> 0.0292 4 N4 -7.8112 -3.8108 0.1181 N.ar 1 <1> -0.2864 5 C5 -8.0207 -2.6700 0.7890 C.ar 1 <1> 0.0179 6 C6 -6.9333 -1.8893 1.1991 C.ar 1 <1> -0.0251 7 C7 -5.6318 -2.3130 0.9013 C.ar 1 <1> 0.0233 8 C8 -4.3885 -1.5982 1.2670 C.2 1 <1> 0.0822 9 C9 -3.2432 -2.1789 0.8842 C.2 1 <1> 0.0978 10 C10 -1.9673 -1.5094 1.2223 C.2 1 <1> 0.2552 11 N11 -2.0330 -0.3618 1.8914 N.am 1 <1> -0.1894 12 C12 -3.2016 0.1661 2.2444 C.2 1 <1> 0.3150 13 N13 -4.3574 -0.4219 1.9489 N.am 1 <1> -0.2489 14 O14 -3.2140 1.2467 2.8725 O.2 1 <1> -0.3170 15 C15 -0.7897 0.3368 2.2477 C.3 1 <1> 0.0865 16 C16 -0.4352 1.3379 1.1491 C.3 1 <1> -0.0087 17 N17 0.7958 2.0527 1.5161 N.4 1 <1> 0.2375 18 C18 1.1371 3.0708 0.5122 C.3 1 <1> -0.0281 19 C19 2.6448 3.3290 0.6903 C.3 1 <1> 0.0116 20 C20 3.1850 2.0534 1.3632 C.3 1 <1> 0.0345 21 C21 1.9523 1.1453 1.5280 C.3 1 <1> -0.0240 22 C22 4.5730 1.6781 0.9018 C.ar 1 <1> -0.0266 23 C23 5.1460 2.2292 -0.2505 C.ar 1 <1> -0.0103 24 C24 6.4366 1.8513 -0.6400 C.ar 1 <1> 0.0717 25 C25 7.1540 0.9221 0.1228 C.ar 1 <1> -0.0279 26 C26 6.5810 0.3709 1.2751 C.ar 1 <1> -0.0524 27 C27 5.2905 0.7489 1.6646 C.ar 1 <1> -0.0508 28 O28 6.9973 2.3906 -1.7676 O.3 1 <1> -0.3628 29 C29 8.3207 1.9804 -2.1213 C.3 1 <1> 0.0315 30 C30 4.4123 3.2345 -1.1056 C.3 1 <1> -0.0225 31 C31 2.8989 3.2991 -0.8283 C.3 1 <1> -0.0401 32 O32 -0.8858 -1.9964 0.8965 O.2 1 <1> -0.3251 33 H33 2.9019 4.2621 1.1872 H 1 <1> 0.0361 34 H34 3.3605 2.3890 2.3831 H 1 <1> 0.0411 35 H35 -6.4566 -5.1746 -0.7277 H 1 <1> 0.0931 36 H36 -9.0321 -2.3516 1.0142 H 1 <1> 0.0922 37 H37 -7.0970 -0.9655 1.7421 H 1 <1> 0.0706 38 H38 -5.2153 0.0068 2.2320 H 1 <1> 0.1942 39 H39 -0.9254 0.8803 3.1943 H 1 <1> 0.0604 40 H40 0.0309 -0.3890 2.3462 H 1 <1> 0.0604 41 H41 -0.2691 0.8070 0.2001 H 1 <1> 0.0837 42 H42 -1.2496 2.0681 1.0328 H 1 <1> 0.0837 43 H43 0.6832 2.4712 2.4261 H 1 <1> 0.2034 44 H44 0.9380 2.7002 -0.5041 H 1 <1> 0.0817 45 H45 0.5745 3.9992 0.6897 H 1 <1> 0.0817 46 H46 1.8775 0.4323 0.6937 H 1 <1> 0.0821 47 H47 1.9920 0.6017 2.4834 H 1 <1> 0.0821 48 H48 8.1532 0.6294 -0.1788 H 1 <1> 0.0678 49 H49 7.1365 -0.3486 1.8657 H 1 <1> 0.0656 50 H50 4.8468 0.3221 2.5568 H 1 <1> 0.0659 51 H51 8.6225 2.5000 -3.0427 H 1 <1> 0.0490 52 H52 9.0225 2.2427 -1.3160 H 1 <1> 0.0490 53 H53 8.3422 0.8951 -2.2988 H 1 <1> 0.0490 54 H54 4.8317 4.2334 -0.9154 H 1 <1> 0.0319 55 H55 4.5490 2.9655 -2.1634 H 1 <1> 0.0319 56 H56 2.4783 4.2118 -1.2756 H 1 <1> 0.0273 57 H57 2.4058 2.4120 -1.2523 H 1 <1> 0.0273 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 1 9 8 9 2 10 9 1 1 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 1 15 13 8 1 16 12 14 2 17 11 15 1 18 15 16 1 19 16 17 1 20 17 18 1 21 18 19 1 22 19 33 1 23 19 20 1 24 20 34 1 25 20 21 1 26 21 17 1 27 20 22 1 28 22 23 ar 29 23 24 ar 30 24 25 ar 31 25 26 ar 32 26 27 ar 33 27 22 ar 34 24 28 1 35 28 29 1 36 23 30 1 37 30 31 1 38 31 19 1 39 10 32 2 40 3 35 1 41 5 36 1 42 6 37 1 43 13 38 1 44 15 39 1 45 15 40 1 46 16 41 1 47 16 42 1 48 17 43 1 49 18 44 1 50 18 45 1 51 21 46 1 52 21 47 1 53 25 48 1 54 26 49 1 55 27 50 1 56 29 51 1 57 29 52 1 58 29 53 1 59 30 54 1 60 30 55 1 61 31 56 1 62 31 57 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 64 72 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:32 2004 @MOLECULE 64 72 1 89 97 1 0 0 SMALL GASTEIGER @ATOM 1 O1 -2.8185 3.0551 2.9972 O.3 1 <1> -0.3387 2 C2 -3.5762 1.8423 3.0000 C.3 1 <1> 0.1864 3 O3 -3.0507 1.0893 1.9038 O.3 1 <1> -0.3385 4 C4 -2.7801 2.0433 0.8735 C.3 1 <1> 0.1212 5 C5 -2.6230 3.3817 1.6188 C.3 1 <1> 0.1166 6 C6 -1.2668 4.0938 1.4604 C.3 1 <1> 0.0874 7 O7 -0.9594 4.1552 0.0651 O.3 1 <1> -0.3454 8 C8 -1.0162 2.9578 -0.7147 C.3 1 <1> 0.1831 9 C9 -1.5413 1.7110 0.0211 C.3 1 <1> 0.1383 10 O10 -1.8871 0.7098 -0.9396 O.3 1 <1> -0.3381 11 C11 -1.1439 -0.4966 -0.7472 C.3 1 <1> 0.1884 12 O12 -2.0368 -1.5829 -0.4870 O.3 1 <1> -0.3431 13 C13 -1.3216 -2.7844 -0.1873 C.3 1 <1> 0.0873 14 C14 -0.4498 -3.2397 -1.3724 C.3 1 <1> 0.1097 15 C15 0.4896 -2.1069 -1.8262 C.3 1 <1> 0.1170 16 C16 -0.2578 -0.7689 -1.9770 C.3 1 <1> 0.1344 17 O17 -1.0793 -0.8186 -3.1464 O.3 1 <1> -0.3841 18 O18 1.5375 -1.9532 -0.8654 O.3 1 <1> -0.3744 19 C19 2.8296 -2.1479 -1.4462 C.3 1 <1> 0.0370 20 O20 0.3330 -4.3680 -0.9737 O.3 1 <1> -0.3866 21 C21 -0.4514 -2.5769 1.0489 C.3 1 <1> -0.0361 22 O22 0.2822 2.6795 -1.2452 O.3 1 <1> -0.3248 23 C23 0.3977 2.4907 -2.5973 C.ar 1 <1> 0.0880 24 C24 1.6588 2.5274 -3.2040 C.ar 1 <1> 0.0549 25 C25 1.7768 2.3345 -4.5857 C.ar 1 <1> 0.0308 26 C26 3.0379 2.3711 -5.1924 C.ar 1 <1> 0.0970 27 C27 4.1811 2.6007 -4.4175 C.ar 1 <1> 0.1056 28 C28 4.0632 2.7936 -3.0359 C.ar 1 <1> 0.0486 29 C29 2.8020 2.7569 -2.4292 C.ar 1 <1> 0.1049 30 O30 2.6607 2.9461 -1.0563 O.3 1 <1> -0.2755 31 C31 3.7609 3.1784 -0.2341 C.2 1 <1> 0.2780 32 C32 5.1161 3.2265 -0.8269 C.ar 1 <1> 0.0815 33 C33 5.2642 3.0370 -2.2061 C.ar 1 <1> 0.0459 34 C34 6.5052 3.0657 -2.8534 C.ar 1 <1> 0.0940 35 C35 7.6545 3.2945 -2.0872 C.ar 1 <1> -0.0222 36 C36 7.5358 3.4873 -0.7057 C.ar 1 <1> -0.0434 37 C37 6.2814 3.4534 -0.0848 C.ar 1 <1> -0.0205 38 C38 6.1839 3.6647 1.4071 C.3 1 <1> -0.0345 39 O39 6.6356 2.8752 -4.2271 O.3 1 <1> -0.2762 40 C40 5.5251 2.6439 -5.0357 C.2 1 <1> 0.2800 41 O41 5.6587 2.4793 -6.2372 O.2 1 <1> -0.3019 42 O42 3.6085 3.3408 0.9654 O.2 1 <1> -0.3020 43 O43 3.1534 2.1824 -6.5444 O.3 1 <1> -0.3709 44 C44 0.6336 2.1050 -5.3605 C.ar 1 <1> -0.0385 45 C45 -0.6276 2.0683 -4.7538 C.ar 1 <1> -0.0467 46 C46 -0.7455 2.2612 -3.3721 C.ar 1 <1> -0.0220 47 C47 -0.1804 3.3190 2.2008 C.3 1 <1> -0.0361 48 C48 -5.0541 2.1066 2.8387 C.ar 1 <1> 0.0079 49 C49 -5.5351 2.6995 1.6652 C.ar 1 <1> -0.0538 50 C50 -6.9053 2.9445 1.5156 C.ar 1 <1> -0.0613 51 C51 -7.7946 2.5966 2.5394 C.ar 1 <1> -0.0617 52 C52 -7.3135 2.0036 3.7129 C.ar 1 <1> -0.0613 53 C53 -5.9433 1.7586 3.8625 C.ar 1 <1> -0.0538 54 H54 -3.4748 1.3066 3.9416 H 1 <1> 0.0965 55 H55 -3.6392 2.1211 0.2104 H 1 <1> 0.0652 56 H56 -3.4074 4.0568 1.2830 H 1 <1> 0.0650 57 H57 -1.3233 5.0987 1.8737 H 1 <1> 0.0621 58 H58 -1.6248 3.1348 -1.5990 H 1 <1> 0.0901 59 H59 -0.7575 1.3207 0.6669 H 1 <1> 0.0672 60 H60 -0.5207 -0.3119 0.1253 H 1 <1> 0.0938 61 H61 -2.0197 -3.5735 0.0841 H 1 <1> 0.0621 62 H62 -1.0941 -3.5239 -2.2018 H 1 <1> 0.0646 63 H63 0.9371 -2.3753 -2.7809 H 1 <1> 0.0650 64 H64 0.4670 0.0358 -2.0806 H 1 <1> 0.0671 65 H65 -0.5302 -0.9866 -3.9032 H 1 <1> 0.2101 66 H66 3.5955 -2.0189 -0.6673 H 1 <1> 0.0524 67 H67 2.9061 -3.1647 -1.8587 H 1 <1> 0.0524 68 H68 2.9990 -1.4069 -2.2413 H 1 <1> 0.0524 69 H69 -0.2489 -5.0650 -0.6944 H 1 <1> 0.2100 70 H70 0.0911 -3.5090 1.2655 H 1 <1> 0.0255 71 H71 0.2767 -1.7733 0.8645 H 1 <1> 0.0255 72 H72 -1.0821 -2.3206 1.9129 H 1 <1> 0.0255 73 H73 8.6294 3.3222 -2.5604 H 1 <1> 0.0706 74 H74 8.4243 3.6647 -0.1106 H 1 <1> 0.0688 75 H75 7.1936 3.8261 1.8127 H 1 <1> 0.0287 76 H76 5.5663 4.5494 1.6211 H 1 <1> 0.0287 77 H77 5.7443 2.7762 1.8838 H 1 <1> 0.0287 78 H78 2.2888 2.0411 -6.9119 H 1 <1> 0.1953 79 H79 0.7249 1.9557 -6.4303 H 1 <1> 0.0692 80 H80 -1.5128 1.8905 -5.3538 H 1 <1> 0.0685 81 H81 -1.7220 2.2328 -2.9023 H 1 <1> 0.0707 82 H82 0.7797 3.8414 2.0769 H 1 <1> 0.0255 83 H83 -0.4227 3.2644 3.2724 H 1 <1> 0.0255 84 H84 -0.0927 2.3049 1.7840 H 1 <1> 0.0255 85 H85 -4.8466 2.9689 0.8724 H 1 <1> 0.0622 86 H86 -7.2777 3.4036 0.6070 H 1 <1> 0.0618 87 H87 -8.8556 2.7863 2.4235 H 1 <1> 0.0618 88 H88 -8.0020 1.7342 4.5057 H 1 <1> 0.0618 89 H89 -5.5708 1.2994 4.7711 H 1 <1> 0.0622 @BOND 1 1 2 1 2 2 54 1 3 2 3 1 4 3 4 1 5 4 55 1 6 4 5 1 7 5 56 1 8 5 1 1 9 5 6 1 10 6 57 1 11 6 7 1 12 7 8 1 13 8 58 1 14 8 9 1 15 9 59 1 16 9 4 1 17 9 10 1 18 10 11 1 19 11 60 1 20 11 12 1 21 12 13 1 22 13 61 1 23 13 14 1 24 14 62 1 25 14 15 1 26 15 63 1 27 15 16 1 28 16 64 1 29 16 11 1 30 16 17 1 31 15 18 1 32 18 19 1 33 14 20 1 34 13 21 1 35 8 22 1 36 22 23 1 37 23 24 ar 38 24 25 ar 39 25 26 ar 40 26 27 ar 41 27 28 ar 42 28 29 ar 43 29 24 ar 44 29 30 1 45 30 31 1 46 31 32 1 47 32 33 ar 48 33 28 ar 49 33 34 ar 50 34 35 ar 51 35 36 ar 52 36 37 ar 53 37 32 ar 54 37 38 1 55 34 39 1 56 39 40 1 57 40 27 1 58 40 41 2 59 31 42 2 60 26 43 1 61 25 44 ar 62 44 45 ar 63 45 46 ar 64 46 23 ar 65 6 47 1 66 2 48 1 67 48 49 ar 68 49 50 ar 69 50 51 ar 70 51 52 ar 71 52 53 ar 72 53 48 ar 73 17 65 1 74 19 66 1 75 19 67 1 76 19 68 1 77 20 69 1 78 21 70 1 79 21 71 1 80 21 72 1 81 35 73 1 82 36 74 1 83 38 75 1 84 38 76 1 85 38 77 1 86 43 78 1 87 44 79 1 88 45 80 1 89 46 81 1 90 47 82 1 91 47 83 1 92 47 84 1 93 49 85 1 94 50 86 1 95 51 87 1 96 52 88 1 97 53 89 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 23 25 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:32 2004 @MOLECULE 23 25 1 34 36 1 0 0 SMALL GASTEIGER @ATOM 1 I1 2.4235 3.1105 2.7466 I 1 <1> -0.1153 2 C2 1.3713 1.6183 1.7503 C.2 1 <1> 0.0352 3 C3 0.0670 1.3431 1.8870 C.2 1 <1> 0.0386 4 N4 -0.2874 0.3042 1.0842 N.pl3 1 <1> -0.2618 5 C5 0.8513 -0.1383 0.3702 C.ar 1 <1> 0.1435 6 N6 1.0489 -1.1089 -0.5323 N.ar 1 <1> -0.2540 7 C7 2.2584 -1.3232 -1.0680 C.ar 1 <1> 0.0765 8 N8 3.3068 -0.5681 -0.7127 N.ar 1 <1> -0.2564 9 C9 3.1782 0.4191 0.1843 C.ar 1 <1> 0.1272 10 C10 1.9272 0.6675 0.7617 C.ar 1 <1> 0.0837 11 N11 4.2881 1.1973 0.5419 N.pl3 1 <1> -0.3258 12 C12 -1.6373 -0.2677 0.9756 C.3 1 <1> 0.0823 13 C13 -2.1594 -0.2411 -0.4730 C.3 1 <1> 0.1110 14 C14 -3.1303 -1.4240 -0.6459 C.3 1 <1> 0.1256 15 C15 -2.9201 -2.2828 0.6150 C.3 1 <1> 0.0071 16 C16 -1.6587 -1.7658 1.3314 C.3 1 <1> 0.0200 17 N17 -2.7427 -3.6929 0.2392 N.4 1 <1> 0.2227 18 O18 -4.4820 -0.9650 -0.7296 O.3 1 <1> -0.3835 19 O19 -2.8662 0.9821 -0.6945 O.3 1 <1> -0.3865 20 H20 -2.2634 0.3187 1.6448 H 1 <1> 0.0607 21 H21 -1.3219 -0.3640 -1.1565 H 1 <1> 0.0646 22 H22 -2.8943 -1.9906 -1.5442 H 1 <1> 0.0677 23 H23 -3.7830 -2.1967 1.2721 H 1 <1> 0.0877 24 H24 -0.6139 1.8767 2.5484 H 1 <1> 0.0827 25 H25 2.3900 -2.1154 -1.7961 H 1 <1> 0.1108 26 H26 4.1850 1.9551 1.2318 H 1 <1> 0.1736 27 H27 5.2067 1.0112 0.1148 H 1 <1> 0.1736 28 H28 -1.7341 -1.9002 2.4205 H 1 <1> 0.0346 29 H29 -0.7527 -2.2625 0.9540 H 1 <1> 0.0346 30 H30 -3.5757 -4.0154 -0.2278 H 1 <1> 0.1998 31 H31 -1.9585 -3.7856 -0.3872 H 1 <1> 0.1998 32 H32 -2.5916 -4.2521 1.0641 H 1 <1> 0.1998 33 H33 -4.5821 -0.4395 -1.5147 H 1 <1> 0.2102 34 H34 -2.2655 1.7102 -0.5873 H 1 <1> 0.2100 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 2 1 11 10 5 ar 12 9 11 1 13 4 12 1 14 12 20 1 15 12 13 1 16 13 21 1 17 13 14 1 18 14 22 1 19 14 15 1 20 15 23 1 21 15 16 1 22 16 12 1 23 15 17 1 24 14 18 1 25 13 19 1 26 3 24 1 27 7 25 1 28 11 26 1 29 11 27 1 30 16 28 1 31 16 29 1 32 17 30 1 33 17 31 1 34 17 32 1 35 18 33 1 36 19 34 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 16 17 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:32 2004 @MOLECULE 16 17 1 28 29 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.2212 1.4241 0.6634 N.pl3 1 <1> -0.2313 2 C2 1.4215 0.7093 0.4390 C.ar 1 <1> 0.1515 3 N3 1.8128 -0.2119 -0.4520 N.ar 1 <1> -0.2349 4 C4 3.0509 -0.7230 -0.4146 C.ar 1 <1> 0.1833 5 N5 3.9346 -0.3300 0.5129 N.ar 1 <1> -0.2381 6 C6 3.6063 0.5876 1.4326 C.ar 1 <1> 0.1304 7 C7 2.3206 1.1415 1.4212 C.ar 1 <1> 0.1133 8 N8 1.6462 2.0909 2.1984 N.2 1 <1> -0.2820 9 C9 0.4192 2.2384 1.7345 C.2 1 <1> 0.0842 10 N10 4.5414 0.9891 2.3969 N.pl3 1 <1> -0.3271 11 N11 3.4281 -1.6853 -1.3619 N.pl3 1 <1> -0.3091 12 C12 -1.0171 1.3076 -0.1202 C.3 1 <1> 0.1415 13 O13 -1.8712 0.3306 0.4806 O.3 1 <1> -0.3528 14 C14 -3.0963 0.1743 -0.2402 C.3 1 <1> 0.0734 15 C15 -3.9614 -0.8803 0.4484 C.3 1 <1> 0.0676 16 O16 -5.1858 -1.0378 -0.2733 O.3 1 <1> -0.3927 17 H17 -0.3268 2.9145 2.1496 H 1 <1> 0.1015 18 H18 4.2838 1.6948 3.1016 H 1 <1> 0.1731 19 H19 5.4860 0.5784 2.4007 H 1 <1> 0.1731 20 H20 2.7557 -1.9936 -2.0787 H 1 <1> 0.1804 21 H21 4.3776 -2.0839 -1.3411 H 1 <1> 0.1804 22 H22 -1.5400 2.2752 -0.1375 H 1 <1> 0.0860 23 H23 -0.7806 0.9907 -1.1466 H 1 <1> 0.0860 24 H24 -3.6437 1.1283 -0.2568 H 1 <1> 0.0583 25 H25 -2.8848 -0.1547 -1.2683 H 1 <1> 0.0583 26 H26 -3.4317 -1.8442 0.4654 H 1 <1> 0.0580 27 H27 -4.1921 -0.5609 1.4754 H 1 <1> 0.0580 28 H28 -5.7181 -1.6945 0.1602 H 1 <1> 0.2095 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 1 9 8 9 2 10 9 1 1 11 6 10 1 12 4 11 1 13 1 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 9 17 1 19 10 18 1 20 10 19 1 21 11 20 1 22 11 21 1 23 12 22 1 24 12 23 1 25 14 24 1 26 14 25 1 27 15 26 1 28 15 27 1 29 16 28 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 15 17 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:32 2004 @MOLECULE 15 17 1 31 33 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.3634 -0.4015 1.4388 N.4 1 <1> 0.2536 2 C2 -3.7330 -0.6645 1.1601 C.3 1 <1> 0.0106 3 C3 -2.9440 -1.5295 2.0816 C.3 1 <1> 0.0106 4 C4 -1.3959 -0.6644 0.3638 C.3 1 <1> 0.0609 5 C5 -1.4561 0.4947 -0.6484 C.3 1 <1> 0.0720 6 C6 -0.1763 1.2348 -0.9557 C.2 1 <1> 0.1556 7 C7 1.0769 0.8266 -0.2826 C.2 1 <1> 0.0247 8 C8 1.1223 -0.1830 0.5973 C.2 1 <1> 0.0300 9 C9 2.3922 -0.6119 1.2925 C.3 1 <1> -0.0160 10 C10 3.6671 -0.0480 0.6381 C.3 1 <1> -0.0473 11 C11 3.4744 1.4415 0.2976 C.3 1 <1> -0.0474 12 C12 2.2908 1.6378 -0.6679 C.3 1 <1> -0.0162 13 C13 -0.0581 -0.9872 0.9852 C.2 1 <1> 0.1976 14 O14 0.0488 -1.9025 1.7998 O.2 1 <1> -0.3319 15 O15 -0.1754 2.1676 -1.7575 O.2 1 <1> -0.3377 16 H16 -2.0838 0.4125 1.9634 H 1 <1> 0.2049 17 H17 -4.5186 -0.0096 1.5648 H 1 <1> 0.0868 18 H18 -4.0362 -1.0496 0.1754 H 1 <1> 0.0868 19 H19 -3.1313 -1.5040 3.1652 H 1 <1> 0.0868 20 H20 -2.6489 -2.5441 1.7758 H 1 <1> 0.0868 21 H21 -1.7033 -1.5740 -0.1728 H 1 <1> 0.0991 22 H22 -1.8223 0.0868 -1.6020 H 1 <1> 0.0452 23 H23 -2.1670 1.2396 -0.2615 H 1 <1> 0.0452 24 H24 2.3632 -0.2605 2.3344 H 1 <1> 0.0329 25 H25 2.4572 -1.7097 1.2687 H 1 <1> 0.0329 26 H26 4.5137 -0.1443 1.3338 H 1 <1> 0.0269 27 H27 3.8804 -0.5975 -0.2906 H 1 <1> 0.0269 28 H28 3.2695 2.0046 1.2200 H 1 <1> 0.0269 29 H29 4.3850 1.8281 -0.1833 H 1 <1> 0.0269 30 H30 2.0036 2.6996 -0.6702 H 1 <1> 0.0329 31 H31 2.5987 1.3304 -1.6781 H 1 <1> 0.0329 @BOND 1 1 2 1 2 2 3 1 3 3 1 1 4 1 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 2 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 7 1 14 8 13 1 15 13 4 1 16 13 14 2 17 6 15 2 18 1 16 1 19 2 17 1 20 2 18 1 21 3 19 1 22 3 20 1 23 4 21 1 24 5 22 1 25 5 23 1 26 9 24 1 27 9 25 1 28 10 26 1 29 10 27 1 30 11 28 1 31 11 29 1 32 12 30 1 33 12 31 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 36 40 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:32 2004 @MOLECULE 36 40 1 58 62 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -0.1726 0.1421 4.1327 F 1 <1> -0.2266 2 C2 -0.3041 0.0996 2.7898 C.ar 1 <1> 0.1223 3 C3 -1.4485 -0.4673 2.2162 C.ar 1 <1> 0.0163 4 C4 -1.5850 -0.5113 0.8236 C.ar 1 <1> -0.0456 5 C5 -0.5771 0.0115 0.0046 C.ar 1 <1> -0.0400 6 C6 0.5673 0.5784 0.5782 C.ar 1 <1> 0.0389 7 C7 0.7038 0.6224 1.9708 C.ar 1 <1> -0.0079 8 C8 1.6328 1.1310 -0.2876 C.2 1 <1> 0.1779 9 O9 1.5925 2.3100 -0.6360 O.2 1 <1> -0.3377 10 C10 2.7469 0.2652 -0.7342 C.2 1 <1> 0.0555 11 C11 2.6354 -0.9677 -1.2472 C.2 1 <1> 0.0400 12 N12 3.8619 -1.4719 -1.5491 N.am 1 <1> -0.2119 13 C13 4.8497 -0.5150 -1.2163 C.ar 1 <1> 0.0728 14 C14 4.1873 0.6031 -0.6957 C.ar 1 <1> 0.0291 15 C15 4.9212 1.7194 -0.2771 C.ar 1 <1> 0.0291 16 C16 6.3175 1.7176 -0.3790 C.ar 1 <1> -0.0513 17 C17 6.9799 0.5995 -0.8995 C.ar 1 <1> -0.0638 18 C18 6.2460 -0.5168 -1.3182 C.ar 1 <1> -0.0374 19 C19 4.2351 2.8775 0.2620 C.1 1 <1> -0.0730 20 C20 3.6673 3.8359 0.7082 C.1 1 <1> -0.1155 21 C21 4.0954 -2.6718 -2.0731 C.2 1 <1> 0.3047 22 O22 5.0873 -2.8485 -2.8131 O.2 1 <1> -0.3197 23 N23 3.2735 -3.6838 -1.8099 N.am 1 <1> -0.2769 24 C24 2.7417 -3.8645 -0.4514 C.3 1 <1> 0.0166 25 C25 2.8968 -4.6215 -2.8775 C.3 1 <1> 0.0166 26 C26 -2.5356 -1.0312 3.0995 C.3 1 <1> 0.0681 27 N27 -3.5714 -0.0104 3.3141 N.pl3 1 <1> -0.2600 28 C28 -3.5913 0.9153 4.3103 C.2 1 <1> 0.0924 29 N29 -4.6661 1.6741 4.2038 N.2 1 <1> -0.2776 30 C30 -5.4162 1.2601 3.0966 C.ar 1 <1> 0.0851 31 C31 -4.7269 0.1858 2.5214 C.ar 1 <1> 0.0908 32 C32 -5.2590 -0.4312 1.3820 C.ar 1 <1> -0.0056 33 C33 -6.4639 0.0384 0.8457 C.ar 1 <1> 0.0179 34 N34 -7.0971 1.0691 1.4221 N.ar 1 <1> -0.2885 35 C35 -6.6164 1.6822 2.5123 C.ar 1 <1> 0.0354 36 C36 -2.5370 1.0549 5.3822 C.3 1 <1> -0.0083 37 H37 -2.4711 -0.9502 0.3795 H 1 <1> 0.0663 38 H38 -0.6828 -0.0226 -1.0737 H 1 <1> 0.0668 39 H39 1.5899 1.0613 2.4149 H 1 <1> 0.0695 40 H40 1.6938 -1.4928 -1.4010 H 1 <1> 0.0794 41 H41 6.8857 2.5820 -0.0549 H 1 <1> 0.0599 42 H42 8.0610 0.5981 -0.9783 H 1 <1> 0.0588 43 H43 6.7589 -1.3825 -1.7213 H 1 <1> 0.0613 44 H44 3.1676 4.6793 1.1009 H 1 <1> 0.1227 45 H45 2.0872 -4.7485 -0.4377 H 1 <1> 0.0474 46 H46 3.5683 -4.0199 0.2574 H 1 <1> 0.0474 47 H47 2.1564 -2.9809 -0.1571 H 1 <1> 0.0474 48 H48 3.3934 -4.3192 -3.8113 H 1 <1> 0.0474 49 H49 3.2193 -5.6395 -2.6137 H 1 <1> 0.0474 50 H50 1.8074 -4.6004 -3.0281 H 1 <1> 0.0474 51 H51 -2.9932 -1.9064 2.6152 H 1 <1> 0.0600 52 H52 -2.1129 -1.3197 4.0732 H 1 <1> 0.0600 53 H53 -4.7426 -1.2647 0.9197 H 1 <1> 0.0721 54 H54 -6.8846 -0.4318 -0.0358 H 1 <1> 0.0913 55 H55 -7.1618 2.5126 2.9458 H 1 <1> 0.0928 56 H56 -2.8128 1.8844 6.0500 H 1 <1> 0.0308 57 H57 -2.4747 0.1274 5.9702 H 1 <1> 0.0308 58 H58 -1.5618 1.2740 4.9229 H 1 <1> 0.0308 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 2 10 8 10 1 11 10 11 2 12 11 12 1 13 12 13 1 14 13 14 ar 15 14 10 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 13 ar 21 15 19 1 22 19 20 3 23 12 21 1 24 21 22 2 25 21 23 1 26 23 24 1 27 23 25 1 28 3 26 1 29 26 27 1 30 27 28 1 31 28 29 2 32 29 30 1 33 30 31 ar 34 31 27 1 35 31 32 ar 36 32 33 ar 37 33 34 ar 38 34 35 ar 39 35 30 ar 40 28 36 1 41 4 37 1 42 5 38 1 43 7 39 1 44 11 40 1 45 16 41 1 46 17 42 1 47 18 43 1 48 20 44 1 49 24 45 1 50 24 46 1 51 24 47 1 52 25 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 32 53 1 58 33 54 1 59 35 55 1 60 36 56 1 61 36 57 1 62 36 58 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 16 15 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:32 2004 @MOLECULE 16 15 1 36 35 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.6803 -0.4342 -0.0770 N.4 1 <1> 0.2497 2 C2 0.3591 0.1030 0.2789 C.3 1 <1> 0.0552 3 N3 -0.5365 -1.0028 0.6474 N.am 1 <1> -0.2318 4 C4 -1.8015 -0.7535 0.9738 C.2 1 <1> 0.3379 5 O5 -2.2240 0.3907 0.9482 O.2 1 <1> -0.2945 6 O6 -2.6181 -1.7666 1.3336 O.3 1 <1> -0.3037 7 C7 -3.9789 -1.4546 1.6427 C.3 1 <1> 0.0494 8 C8 -4.7106 -2.7273 2.0592 C.3 1 <1> -0.0432 9 C9 2.5928 0.6754 -0.3886 C.3 1 <1> 0.0190 10 C10 3.8697 0.1227 -1.0202 C.3 1 <1> 0.0031 11 C11 4.5984 -0.7593 -0.0074 C.3 1 <1> -0.0480 12 C12 5.9386 -1.2006 -0.5885 C.3 1 <1> -0.0648 13 C13 4.7755 1.2797 -1.4318 C.3 1 <1> -0.0571 14 C14 1.9222 1.6221 -1.3551 C.2 1 <1> 0.0912 15 O15 1.5258 1.2130 -2.4340 O.co2 1 <1> -0.5407 16 O16 1.7648 2.8924 -1.0327 O.co2 1 <1> -0.5407 17 H17 2.0563 -0.9580 0.6977 H 1 <1> 0.2040 18 H18 1.6007 -1.0284 -0.8873 H 1 <1> 0.2040 19 H19 0.4527 0.7860 1.1360 H 1 <1> 0.1104 20 H20 -0.0704 0.6373 -0.5813 H 1 <1> 0.1104 21 H21 -0.1947 -1.9425 0.6527 H 1 <1> 0.1904 22 H22 -4.0171 -0.7341 2.4730 H 1 <1> 0.0534 23 H23 -4.4753 -1.0324 0.7566 H 1 <1> 0.0534 24 H24 -5.7558 -2.4786 2.2950 H 1 <1> 0.0249 25 H25 -4.6930 -3.4566 1.2359 H 1 <1> 0.0249 26 H26 -4.2348 -3.1584 2.9523 H 1 <1> 0.0249 27 H27 2.8391 1.2259 0.5313 H 1 <1> 0.0900 28 H28 3.6192 -0.4653 -1.9155 H 1 <1> 0.0355 29 H29 4.7807 -0.1927 0.9176 H 1 <1> 0.0267 30 H30 3.9945 -1.6520 0.2125 H 1 <1> 0.0267 31 H31 6.4562 -1.8346 0.1464 H 1 <1> 0.0230 32 H32 5.7757 -1.7797 -1.5094 H 1 <1> 0.0230 33 H33 6.5620 -0.3204 -0.8043 H 1 <1> 0.0230 34 H34 4.2437 1.9092 -2.1604 H 1 <1> 0.0234 35 H35 5.0303 1.8881 -0.5515 H 1 <1> 0.0234 36 H36 5.6931 0.8905 -1.8971 H 1 <1> 0.0234 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 7 8 1 8 1 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 10 13 1 13 9 14 1 14 14 15 1 15 14 16 1 16 1 17 1 17 1 18 1 18 2 19 1 19 2 20 1 20 3 21 1 21 7 22 1 22 7 23 1 23 8 24 1 24 8 25 1 25 8 26 1 26 9 27 1 27 10 28 1 28 11 29 1 29 11 30 1 30 12 31 1 31 12 32 1 32 12 33 1 33 13 34 1 34 13 35 1 35 13 36 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 40 43 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:32 2004 @MOLECULE 40 43 1 75 78 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.2305 -0.0669 -0.2171 N.4 1 <1> 0.2494 2 C2 0.4366 0.3109 -1.4713 C.3 1 <1> 0.0154 3 C3 1.9625 0.3803 -1.2754 C.3 1 <1> 0.0552 4 C4 2.1743 -0.6093 -0.1146 C.3 1 <1> 0.0409 5 C5 0.8672 -0.4477 0.6835 C.3 1 <1> -0.0221 6 C6 3.3932 -0.2710 0.7100 C.ar 1 <1> -0.0227 7 C7 4.4005 -1.2257 0.8945 C.ar 1 <1> -0.0154 8 C8 5.5306 -0.9120 1.6590 C.ar 1 <1> 0.1051 9 C9 5.6534 0.3563 2.2390 C.ar 1 <1> 0.1049 10 C10 4.6461 1.3109 2.0544 C.ar 1 <1> -0.0187 11 C11 3.5160 0.9972 1.2899 C.ar 1 <1> -0.0421 12 O12 6.8382 0.3997 2.9255 O.3 1 <1> -0.3304 13 C13 7.2408 -0.9619 3.0953 C.3 1 <1> 0.1387 14 O14 6.6402 -1.6437 1.9910 O.3 1 <1> -0.3303 15 C15 2.7185 -0.0246 -2.5183 C.2 1 <1> 0.0531 16 O16 2.5020 -1.1066 -3.0386 O.co2 1 <1> -0.5459 17 O17 3.6136 0.7922 -3.0418 O.co2 1 <1> -0.5459 18 C18 -0.0833 1.6450 -1.9508 C.ar 1 <1> 0.0078 19 C19 0.0327 2.7761 -1.1339 C.ar 1 <1> -0.0441 20 C20 -0.4493 4.0130 -1.5784 C.ar 1 <1> -0.0277 21 C21 -1.0473 4.1189 -2.8398 C.ar 1 <1> 0.0683 22 C22 -1.1633 2.9879 -3.6567 C.ar 1 <1> -0.0277 23 C23 -0.6813 1.7509 -3.2122 C.ar 1 <1> -0.0441 24 O24 -1.5190 5.3294 -3.2749 O.3 1 <1> -0.3631 25 C25 -1.3963 6.4522 -2.3979 C.3 1 <1> 0.0315 26 C26 -1.1577 -1.1882 -0.4266 C.3 1 <1> 0.0478 27 C27 -2.5445 -0.7835 0.0129 C.2 1 <1> 0.2411 28 O28 -2.7699 0.3795 0.3437 O.2 1 <1> -0.3325 29 N29 -3.5222 -1.6847 0.0423 N.am 1 <1> -0.2810 30 C30 -3.2293 -3.0966 -0.2433 C.3 1 <1> 0.0293 31 C31 -2.9257 -3.8282 1.0634 C.3 1 <1> -0.0333 32 C32 -2.5614 -5.2810 0.7609 C.3 1 <1> -0.0541 33 C33 -2.2976 -6.0221 2.0686 C.3 1 <1> -0.0652 34 C34 -4.8958 -1.2688 0.3604 C.3 1 <1> 0.0293 35 C35 -5.6267 -0.8964 -0.9288 C.3 1 <1> -0.0333 36 C36 -7.0401 -0.4220 -0.5941 C.3 1 <1> -0.0541 37 C37 -7.7836 -0.0886 -1.8844 C.3 1 <1> -0.0652 38 H38 0.1943 -0.4070 -2.2522 H 1 <1> 0.0915 39 H39 2.3017 1.3842 -1.0289 H 1 <1> 0.0412 40 H40 2.3201 -1.6293 -0.4642 H 1 <1> 0.0418 41 H41 -0.7511 0.7094 0.1602 H 1 <1> 0.2047 42 H42 0.6104 -1.4001 1.1703 H 1 <1> 0.0822 43 H43 0.9912 0.3395 1.4417 H 1 <1> 0.0822 44 H44 4.3054 -2.2077 0.4454 H 1 <1> 0.0719 45 H45 4.7412 2.2929 2.5034 H 1 <1> 0.0716 46 H46 2.7361 1.7363 1.1470 H 1 <1> 0.0696 47 H47 8.3356 -1.0598 3.0524 H 1 <1> 0.0800 48 H48 6.8646 -1.3710 4.0445 H 1 <1> 0.0800 49 H49 0.4957 2.6941 -0.1572 H 1 <1> 0.0661 50 H50 -0.3595 4.8887 -0.9459 H 1 <1> 0.0678 51 H51 -1.6263 3.0699 -4.6334 H 1 <1> 0.0678 52 H52 -0.7711 0.8752 -3.8447 H 1 <1> 0.0661 53 H53 -1.8186 7.3400 -2.8915 H 1 <1> 0.0490 54 H54 -1.9500 6.2629 -1.4665 H 1 <1> 0.0490 55 H55 -0.3358 6.6381 -2.1726 H 1 <1> 0.0490 56 H56 -1.1859 -1.4545 -1.4935 H 1 <1> 0.0930 57 H57 -0.8347 -2.0554 0.1680 H 1 <1> 0.0930 58 H58 -4.1000 -3.5688 -0.7217 H 1 <1> 0.0516 59 H59 -2.3529 -3.1695 -0.9040 H 1 <1> 0.0516 60 H60 -2.0774 -3.3469 1.5720 H 1 <1> 0.0284 61 H61 -3.8119 -3.8116 1.7148 H 1 <1> 0.0284 62 H62 -3.3931 -5.7723 0.2348 H 1 <1> 0.0263 63 H63 -1.6528 -5.3166 0.1420 H 1 <1> 0.0263 64 H64 -2.0362 -7.0663 1.8420 H 1 <1> 0.0230 65 H65 -1.4600 -5.5514 2.6041 H 1 <1> 0.0230 66 H66 -3.2003 -6.0071 2.6969 H 1 <1> 0.0230 67 H67 -5.4326 -2.0960 0.8477 H 1 <1> 0.0516 68 H68 -4.8758 -0.3920 1.0243 H 1 <1> 0.0516 69 H69 -5.0902 -0.0837 -1.4403 H 1 <1> 0.0284 70 H70 -5.6927 -1.7750 -1.5873 H 1 <1> 0.0284 71 H71 -7.5850 -1.2174 -0.0646 H 1 <1> 0.0263 72 H72 -6.9920 0.4808 0.0325 H 1 <1> 0.0263 73 H73 -8.7994 0.2518 -1.6347 H 1 <1> 0.0230 74 H74 -7.2590 0.7144 -2.4228 H 1 <1> 0.0230 75 H75 -7.8520 -0.9838 -2.5199 H 1 <1> 0.0230 @BOND 1 1 2 1 2 2 38 1 3 2 3 1 4 3 39 1 5 3 4 1 6 4 40 1 7 4 5 1 8 5 1 1 9 4 6 1 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 6 ar 16 9 12 1 17 12 13 1 18 13 14 1 19 14 8 1 20 3 15 1 21 15 16 1 22 15 17 1 23 2 18 1 24 18 19 ar 25 19 20 ar 26 20 21 ar 27 21 22 ar 28 22 23 ar 29 23 18 ar 30 21 24 1 31 24 25 1 32 1 26 1 33 26 27 1 34 27 28 2 35 27 29 1 36 29 30 1 37 30 31 1 38 31 32 1 39 32 33 1 40 29 34 1 41 34 35 1 42 35 36 1 43 36 37 1 44 1 41 1 45 5 42 1 46 5 43 1 47 7 44 1 48 10 45 1 49 11 46 1 50 13 47 1 51 13 48 1 52 19 49 1 53 20 50 1 54 22 51 1 55 23 52 1 56 25 53 1 57 25 54 1 58 25 55 1 59 26 56 1 60 26 57 1 61 30 58 1 62 30 59 1 63 31 60 1 64 31 61 1 65 32 62 1 66 32 63 1 67 33 64 1 68 33 65 1 69 33 66 1 70 34 67 1 71 34 68 1 72 35 69 1 73 35 70 1 74 36 71 1 75 36 72 1 76 37 73 1 77 37 74 1 78 37 75 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 24 27 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:32 2004 @MOLECULE 24 27 1 38 41 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -1.4724 1.9793 -0.3082 N.am 1 <1> -0.2258 2 C2 -2.3414 2.3096 -1.3009 C.2 1 <1> 0.0765 3 C3 -3.2187 3.2090 -0.8351 C.2 1 <1> -0.0421 4 C4 -2.8479 3.4494 0.5775 C.2 1 <1> -0.0494 5 C5 -1.7848 2.6707 0.8205 C.2 1 <1> 0.0227 6 C6 -2.3213 1.7629 -2.6761 C.2 1 <1> 0.0883 7 O7 -2.9615 0.7592 -2.9430 O.co2 1 <1> -0.5414 8 O8 -1.6108 2.3613 -3.6139 O.co2 1 <1> -0.5414 9 C9 -0.4703 1.1125 -0.4236 C.2 1 <1> 0.2214 10 O10 0.2727 0.9004 0.5334 O.2 1 <1> -0.3268 11 C11 -0.2446 0.3888 -1.7295 C.3 1 <1> 0.0437 12 C12 0.9465 -0.5578 -1.5880 C.3 1 <1> 0.0210 13 C13 2.1779 0.2220 -1.1937 C.ar 1 <1> -0.0316 14 C14 2.6046 -0.2544 0.0517 C.ar 1 <1> -0.0138 15 C15 3.7378 0.2970 0.6614 C.ar 1 <1> -0.0537 16 C16 4.4444 1.3249 0.0256 C.ar 1 <1> -0.0612 17 C17 4.0178 1.8013 -1.2198 C.ar 1 <1> -0.0614 18 C18 2.8845 1.2498 -1.8294 C.ar 1 <1> -0.0574 19 C19 1.6960 -1.3311 0.5053 C.ar 1 <1> -0.0138 20 C20 0.6994 -1.5284 -0.4580 C.ar 1 <1> -0.0316 21 C21 -0.2866 -2.5015 -0.2559 C.ar 1 <1> -0.0574 22 C22 -0.2761 -3.2773 0.9095 C.ar 1 <1> -0.0614 23 C23 0.7205 -3.0799 1.8728 C.ar 1 <1> -0.0612 24 C24 1.7065 -2.1068 1.6707 C.ar 1 <1> -0.0537 25 H25 -4.0384 3.6697 -1.3845 H 1 <1> 0.0592 26 H26 -3.3397 4.1230 1.2778 H 1 <1> 0.0586 27 H27 -1.2557 2.6024 1.7699 H 1 <1> 0.0775 28 H28 -1.1374 -0.1988 -1.9895 H 1 <1> 0.0398 29 H29 -0.0289 1.1157 -2.5264 H 1 <1> 0.0398 30 H30 1.1098 -1.1076 -2.5266 H 1 <1> 0.0405 31 H31 4.0681 -0.0719 1.6257 H 1 <1> 0.0624 32 H32 5.3218 1.7519 0.4976 H 1 <1> 0.0618 33 H33 4.5649 2.5971 -1.7121 H 1 <1> 0.0618 34 H34 2.5542 1.6187 -2.7937 H 1 <1> 0.0621 35 H35 -1.0582 -2.6543 -1.0018 H 1 <1> 0.0621 36 H36 -1.0396 -4.0308 1.0660 H 1 <1> 0.0618 37 H37 0.7287 -3.6805 2.7751 H 1 <1> 0.0618 38 H38 2.4781 -1.9540 2.4166 H 1 <1> 0.0624 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 2 6 1 7 6 7 1 8 6 8 1 9 1 9 1 10 9 10 2 11 9 11 1 12 11 12 1 13 12 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 13 ar 20 14 19 ar 21 19 20 ar 22 20 12 1 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 19 ar 28 3 25 1 29 4 26 1 30 5 27 1 31 11 28 1 32 11 29 1 33 12 30 1 34 15 31 1 35 16 32 1 36 17 33 1 37 18 34 1 38 21 35 1 39 22 36 1 40 23 37 1 41 24 38 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 43 46 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:32 2004 @MOLECULE 43 46 1 79 82 1 0 0 SMALL GASTEIGER @ATOM 1 F1 7.2556 -3.1335 -0.7903 F 1 <1> -0.2219 2 C2 6.5389 -1.9905 -0.8385 C.ar 1 <1> 0.1478 3 C3 7.1362 -0.8083 -1.2920 C.ar 1 <1> 0.1056 4 C4 6.3929 0.3770 -1.3420 C.ar 1 <1> -0.0202 5 C5 5.0524 0.3802 -0.9384 C.ar 1 <1> -0.0390 6 C6 4.4551 -0.8020 -0.4848 C.ar 1 <1> 0.0151 7 C7 5.1983 -1.9873 -0.4349 C.ar 1 <1> -0.0067 8 C8 3.0092 -0.7985 -0.0495 C.3 1 <1> 0.0165 9 N9 2.1567 -0.3092 -1.1425 N.4 1 <1> 0.2437 10 C10 1.3032 0.7102 -0.5155 C.3 1 <1> -0.0227 11 C11 1.4102 0.6193 1.0181 C.3 1 <1> 0.0409 12 C12 2.8395 0.0776 1.2056 C.3 1 <1> 0.0555 13 C13 2.9887 -0.7153 2.4820 C.2 1 <1> 0.0531 14 O14 2.2954 -1.7009 2.6724 O.co2 1 <1> -0.5459 15 O15 3.8692 -0.3420 3.3917 O.co2 1 <1> -0.5459 16 C16 1.2147 1.9598 1.6853 C.ar 1 <1> -0.0227 17 C17 0.1795 2.1365 2.6111 C.ar 1 <1> -0.0154 18 C18 -0.0018 3.3793 3.2297 C.ar 1 <1> 0.1051 19 C19 0.8522 4.4453 2.9225 C.ar 1 <1> 0.1049 20 C20 1.8874 4.2685 1.9968 C.ar 1 <1> -0.0187 21 C21 2.0687 3.0258 1.3782 C.ar 1 <1> -0.0421 22 O22 0.4602 5.5329 3.6576 O.3 1 <1> -0.3304 23 C23 -0.8670 5.2437 4.1048 C.3 1 <1> 0.1387 24 O24 -0.9157 3.8153 4.1525 O.3 1 <1> -0.3303 25 C25 1.3502 -1.3975 -1.7137 C.3 1 <1> -0.0080 26 C26 1.6138 -1.4923 -3.2158 C.3 1 <1> 0.0898 27 N27 0.7322 -2.5107 -3.8047 N.am 1 <1> -0.2089 28 S28 -0.7732 -1.7657 -4.2956 S.o2 1 <1> 0.0186 29 O29 -1.2069 -0.8546 -3.2823 O.2 1 <1> -0.2042 30 O30 -0.5766 -1.0565 -5.5217 O.2 1 <1> -0.2042 31 C31 -2.0304 -3.0459 -4.5339 C.3 1 <1> 0.0869 32 C32 -3.3610 -2.3909 -4.9016 C.3 1 <1> -0.0297 33 C33 -4.4311 -3.4691 -5.0667 C.3 1 <1> -0.0515 34 C34 -5.7529 -2.8173 -5.4702 C.3 1 <1> -0.0559 35 C35 -6.8305 -3.8901 -5.5993 C.3 1 <1> -0.0653 36 C36 1.3882 -3.1083 -4.9766 C.3 1 <1> 0.0500 37 C37 2.1908 -4.3336 -4.5415 C.3 1 <1> -0.0330 38 C38 1.2373 -5.4885 -4.2487 C.3 1 <1> -0.0633 39 O39 8.4480 -0.8114 -1.6870 O.3 1 <1> -0.3582 40 C40 9.0019 0.4090 -2.1855 C.3 1 <1> 0.0322 41 H41 2.7601 -1.8320 0.1821 H 1 <1> 0.0919 42 H42 0.6595 -0.0425 1.4450 H 1 <1> 0.0418 43 H43 3.5793 0.8738 1.2561 H 1 <1> 0.0412 44 H44 6.8554 1.2923 -1.6932 H 1 <1> 0.0706 45 H45 4.4769 1.2980 -0.9771 H 1 <1> 0.0688 46 H46 4.7358 -2.9026 -0.0838 H 1 <1> 0.0714 47 H47 2.7142 0.0935 -1.8794 H 1 <1> 0.2042 48 H48 1.6282 1.7118 -0.8335 H 1 <1> 0.0821 49 H49 0.2553 0.5459 -0.8068 H 1 <1> 0.0821 50 H50 -0.4817 1.3111 2.8490 H 1 <1> 0.0719 51 H51 2.5486 5.0939 1.7590 H 1 <1> 0.0716 52 H52 2.8703 2.8890 0.6614 H 1 <1> 0.0696 53 H53 -1.0485 5.6636 5.1051 H 1 <1> 0.0800 54 H54 -1.6162 5.6259 3.3959 H 1 <1> 0.0800 55 H55 1.6257 -2.3527 -1.2429 H 1 <1> 0.0836 56 H56 0.2814 -1.1942 -1.5520 H 1 <1> 0.0836 57 H57 1.4064 -0.5231 -3.6928 H 1 <1> 0.0603 58 H58 2.6601 -1.7815 -3.3934 H 1 <1> 0.0603 59 H59 -1.7275 -3.7189 -5.3495 H 1 <1> 0.0547 60 H60 -2.1605 -3.6186 -3.6039 H 1 <1> 0.0547 61 H61 -3.6707 -1.7014 -4.1025 H 1 <1> 0.0284 62 H62 -3.2578 -1.8436 -5.8501 H 1 <1> 0.0284 63 H63 -4.1290 -4.1773 -5.8523 H 1 <1> 0.0266 64 H64 -4.5731 -4.0025 -4.1153 H 1 <1> 0.0266 65 H65 -6.0616 -2.0933 -4.7018 H 1 <1> 0.0263 66 H66 -5.6380 -2.3097 -6.4393 H 1 <1> 0.0263 67 H67 -7.7780 -3.4128 -5.8898 H 1 <1> 0.0230 68 H68 -6.5443 -4.6181 -6.3727 H 1 <1> 0.0230 69 H69 -6.9680 -4.4016 -4.6353 H 1 <1> 0.0230 70 H70 0.6299 -3.4213 -5.7093 H 1 <1> 0.0550 71 H71 2.0725 -2.3784 -5.4336 H 1 <1> 0.0550 72 H72 2.8779 -4.6344 -5.3461 H 1 <1> 0.0284 73 H73 2.7601 -4.1020 -3.6293 H 1 <1> 0.0284 74 H74 1.8227 -6.3659 -3.9364 H 1 <1> 0.0230 75 H75 0.5489 -5.2100 -3.4373 H 1 <1> 0.0230 76 H76 0.6666 -5.7425 -5.1541 H 1 <1> 0.0230 77 H77 10.0543 0.2400 -2.4572 H 1 <1> 0.0491 78 H78 8.4492 0.7344 -3.0791 H 1 <1> 0.0491 79 H79 8.9528 1.1875 -1.4100 H 1 <1> 0.0491 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 41 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 42 1 14 11 12 1 15 12 43 1 16 12 8 1 17 12 13 1 18 13 14 1 19 13 15 1 20 11 16 1 21 16 17 ar 22 17 18 ar 23 18 19 ar 24 19 20 ar 25 20 21 ar 26 21 16 ar 27 19 22 1 28 22 23 1 29 23 24 1 30 24 18 1 31 9 25 1 32 25 26 1 33 26 27 1 34 27 28 1 35 28 29 2 36 28 30 2 37 28 31 1 38 31 32 1 39 32 33 1 40 33 34 1 41 34 35 1 42 27 36 1 43 36 37 1 44 37 38 1 45 3 39 1 46 39 40 1 47 4 44 1 48 5 45 1 49 7 46 1 50 9 47 1 51 10 48 1 52 10 49 1 53 17 50 1 54 20 51 1 55 21 52 1 56 23 53 1 57 23 54 1 58 25 55 1 59 25 56 1 60 26 57 1 61 26 58 1 62 31 59 1 63 31 60 1 64 32 61 1 65 32 62 1 66 33 63 1 67 33 64 1 68 34 65 1 69 34 66 1 70 35 67 1 71 35 68 1 72 35 69 1 73 36 70 1 74 36 71 1 75 37 72 1 76 37 73 1 77 38 74 1 78 38 75 1 79 38 76 1 80 40 77 1 81 40 78 1 82 40 79 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 15 14 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:32 2004 @MOLECULE 15 14 1 41 40 1 0 0 SMALL GASTEIGER @ATOM 1 S1 1.2339 -0.0601 -1.9273 S.3 1 <1> 0.4582 2 O2 1.3339 0.6223 -0.4504 O.3 1 <1> -0.0473 3 C3 1.4798 2.0429 -0.5255 C.3 1 <1> 0.1846 4 C4 1.7504 2.6008 0.8688 C.3 1 <1> -0.0100 5 O5 2.4878 0.4380 -2.8420 O.3 1 <1> -0.0473 6 C6 2.4686 -0.1523 -4.1444 C.3 1 <1> 0.1846 7 C7 3.7618 0.1918 -4.8779 C.3 1 <1> -0.0100 8 O8 1.2795 -1.6828 -1.7802 O.3 1 <1> -0.0473 9 C9 2.4395 -2.1240 -1.0698 C.3 1 <1> 0.1846 10 C10 2.4338 -3.6475 -0.9827 C.3 1 <1> -0.0100 11 C11 -0.3715 0.4472 -2.7410 C.3 1 <1> 0.1671 12 C12 -1.5244 0.2550 -1.7568 C.3 1 <1> -0.0200 13 C13 -2.8380 0.6555 -2.4266 C.3 1 <1> -0.0511 14 C14 -3.9884 0.4826 -1.4358 C.3 1 <1> -0.0558 15 C15 -5.3028 0.8632 -2.1111 C.3 1 <1> -0.0653 16 H16 2.3259 2.2969 -1.1809 H 1 <1> 0.0948 17 H17 0.5550 2.4928 -0.9156 H 1 <1> 0.0948 18 H18 1.8613 3.6932 0.8021 H 1 <1> 0.0281 19 H19 0.9083 2.3664 1.5366 H 1 <1> 0.0281 20 H20 2.6793 2.1705 1.2712 H 1 <1> 0.0281 21 H21 2.3890 -1.2459 -4.0572 H 1 <1> 0.0948 22 H22 1.6176 0.2410 -4.7197 H 1 <1> 0.0948 23 H23 3.7389 -0.2657 -5.8780 H 1 <1> 0.0281 24 H24 3.8534 1.2827 -4.9851 H 1 <1> 0.0281 25 H25 4.6248 -0.2042 -4.3226 H 1 <1> 0.0281 26 H26 3.3472 -1.8012 -1.6006 H 1 <1> 0.0948 27 H27 2.4332 -1.7092 -0.0511 H 1 <1> 0.0948 28 H28 3.3287 -3.9783 -0.4352 H 1 <1> 0.0281 29 H29 1.5377 -3.9891 -0.4439 H 1 <1> 0.0281 30 H30 2.4517 -4.0811 -1.9934 H 1 <1> 0.0281 31 H31 -0.3240 1.5072 -3.0311 H 1 <1> 0.0655 32 H32 -0.5533 -0.1767 -3.6285 H 1 <1> 0.0655 33 H33 -1.5858 -0.8012 -1.4559 H 1 <1> 0.0289 34 H34 -1.3686 0.8888 -0.8714 H 1 <1> 0.0289 35 H35 -2.7918 1.7094 -2.7380 H 1 <1> 0.0266 36 H36 -3.0217 0.0138 -3.3009 H 1 <1> 0.0266 37 H37 -4.0460 -0.5666 -1.1105 H 1 <1> 0.0263 38 H38 -3.8327 1.1371 -0.5655 H 1 <1> 0.0263 39 H39 -6.1251 0.7360 -1.3916 H 1 <1> 0.0230 40 H40 -5.2683 1.9143 -2.4334 H 1 <1> 0.0230 41 H41 -5.4817 0.2107 -2.9784 H 1 <1> 0.0230 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 1 5 1 5 5 6 1 6 6 7 1 7 1 8 1 8 8 9 1 9 9 10 1 10 1 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 3 16 1 16 3 17 1 17 4 18 1 18 4 19 1 19 4 20 1 20 6 21 1 21 6 22 1 22 7 23 1 23 7 24 1 24 7 25 1 25 9 26 1 26 9 27 1 27 10 28 1 28 10 29 1 29 10 30 1 30 11 31 1 31 11 32 1 32 12 33 1 33 12 34 1 34 13 35 1 35 13 36 1 36 14 37 1 37 14 38 1 38 15 39 1 39 15 40 1 40 15 41 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 21 22 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:32 2004 @MOLECULE 21 22 1 42 43 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -4.9318 -0.0595 -0.3997 N.am 1 <1> -0.2990 2 C2 -3.5856 0.2413 0.1083 C.3 1 <1> 0.0305 3 C3 -2.9040 1.2463 -0.8192 C.3 1 <1> -0.0056 4 C4 -1.5057 1.5231 -0.3210 C.ar 1 <1> -0.0364 5 C5 -0.4296 0.7660 -0.7992 C.ar 1 <1> -0.0247 6 C6 0.8669 1.0226 -0.3373 C.ar 1 <1> 0.0722 7 C7 1.0872 2.0362 0.6029 C.ar 1 <1> -0.0170 8 C8 0.0111 2.7933 1.0811 C.ar 1 <1> -0.0495 9 C9 -1.2854 2.5368 0.6192 C.ar 1 <1> -0.0512 10 C10 2.4855 2.3130 1.1011 C.3 1 <1> -0.0352 11 O11 1.9200 0.2817 -0.8053 O.3 1 <1> -0.3550 12 C12 1.6476 -0.7363 -1.7719 C.3 1 <1> 0.0679 13 C13 2.9366 -1.4213 -2.1583 C.ar 1 <1> -0.0247 14 C14 3.7153 -0.9096 -3.2032 C.ar 1 <1> -0.0567 15 C15 4.9104 -1.5447 -3.5615 C.ar 1 <1> -0.0614 16 C16 5.3268 -2.6916 -2.8749 C.ar 1 <1> -0.0617 17 C17 4.5481 -3.2033 -1.8300 C.ar 1 <1> -0.0614 18 C18 3.3530 -2.5682 -1.4717 C.ar 1 <1> -0.0567 19 C19 -5.7272 -0.8862 0.2733 C.2 1 <1> 0.1902 20 O20 -5.3455 -1.3800 1.3332 O.2 1 <1> -0.3389 21 C21 -7.0987 -1.2185 -0.2639 C.3 1 <1> 0.0135 22 H22 -5.2496 0.3574 -1.2513 H 1 <1> 0.1787 23 H23 -3.6559 0.6774 1.1157 H 1 <1> 0.0518 24 H24 -2.9843 -0.6792 0.1392 H 1 <1> 0.0518 25 H25 -2.8441 0.8335 -1.8370 H 1 <1> 0.0338 26 H26 -3.4713 2.1886 -0.8295 H 1 <1> 0.0338 27 H27 -0.6002 -0.0189 -1.5271 H 1 <1> 0.0681 28 H28 0.1817 3.5782 1.8091 H 1 <1> 0.0659 29 H29 -2.1186 3.1230 0.9895 H 1 <1> 0.0658 30 H30 3.1842 1.6191 0.6109 H 1 <1> 0.0283 31 H31 2.7740 3.3454 0.8546 H 1 <1> 0.0283 32 H32 2.5331 2.1600 2.1893 H 1 <1> 0.0283 33 H33 0.9620 -1.4827 -1.3444 H 1 <1> 0.0576 34 H34 1.1999 -0.2871 -2.6706 H 1 <1> 0.0576 35 H35 3.3929 -0.0216 -3.7348 H 1 <1> 0.0621 36 H36 5.5133 -1.1485 -4.3705 H 1 <1> 0.0618 37 H37 6.2521 -3.1834 -3.1523 H 1 <1> 0.0618 38 H38 4.8705 -4.0913 -1.2984 H 1 <1> 0.0618 39 H39 2.7501 -2.9644 -0.6627 H 1 <1> 0.0621 40 H40 -7.5968 -1.9116 0.4300 H 1 <1> 0.0338 41 H41 -7.7008 -0.3018 -0.3482 H 1 <1> 0.0338 42 H42 -7.0092 -1.7003 -1.2487 H 1 <1> 0.0338 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 4 ar 10 7 10 1 11 6 11 1 12 11 12 1 13 12 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 13 ar 20 1 19 1 21 19 20 2 22 19 21 1 23 1 22 1 24 2 23 1 25 2 24 1 26 3 25 1 27 3 26 1 28 5 27 1 29 8 28 1 30 9 29 1 31 10 30 1 32 10 31 1 33 10 32 1 34 12 33 1 35 12 34 1 36 14 35 1 37 15 36 1 38 16 37 1 39 17 38 1 40 18 39 1 41 21 40 1 42 21 41 1 43 21 42 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 47 51 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:32 2004 @MOLECULE 47 51 1 82 86 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.6732 0.9779 3.3600 N.am 1 <1> -0.1831 2 N2 0.3282 0.0320 3.5459 N.am 1 <1> -0.1717 3 C3 1.5336 -0.0130 2.9857 C.2 1 <1> 0.2987 4 N4 2.0124 0.5066 1.8589 N.am 1 <1> -0.2667 5 C5 1.2858 1.3202 0.8735 C.3 1 <1> 0.0702 6 C6 0.2749 2.3488 1.4135 C.3 1 <1> 0.0992 7 C7 -0.9302 1.6662 2.0869 C.3 1 <1> 0.0810 8 O8 0.9277 3.1933 2.3651 O.3 1 <1> -0.3875 9 C9 2.3001 2.0444 -0.0107 C.3 1 <1> -0.0030 10 C10 1.6097 3.1593 -0.7594 C.ar 1 <1> -0.0452 11 C11 0.7117 2.8588 -1.7906 C.ar 1 <1> -0.0585 12 C12 0.0717 3.8925 -2.4848 C.ar 1 <1> -0.0615 13 C13 0.3295 5.2266 -2.1477 C.ar 1 <1> -0.0617 14 C14 1.2275 5.5271 -1.1164 C.ar 1 <1> -0.0615 15 C15 1.8675 4.4934 -0.4223 C.ar 1 <1> -0.0585 16 C16 3.4274 0.2371 1.5660 C.3 1 <1> 0.0568 17 C17 4.2722 1.3850 2.0647 C.ar 1 <1> -0.0105 18 C18 5.3528 1.8422 1.3010 C.ar 1 <1> -0.0141 19 C19 6.1361 2.9065 1.7633 C.ar 1 <1> 0.1019 20 C20 5.8387 3.5136 2.9893 C.ar 1 <1> 0.0989 21 C21 4.7581 3.0563 3.7530 C.ar 1 <1> -0.0190 22 C22 3.9749 1.9920 3.2906 C.ar 1 <1> -0.0408 23 O23 6.6052 4.5551 3.4418 O.3 1 <1> -0.3700 24 O24 7.1936 3.3540 1.0160 O.3 1 <1> -0.3577 25 C25 8.3899 2.5707 1.0092 C.3 1 <1> 0.0324 26 O26 2.3741 -0.6661 3.6411 O.2 1 <1> -0.3294 27 C27 0.0148 -1.0580 4.4812 C.3 1 <1> 0.0805 28 C28 -0.2652 -2.3225 3.7049 C.ar 1 <1> -0.0083 29 C29 0.7714 -3.2254 3.4400 C.ar 1 <1> -0.0140 30 C30 0.5117 -4.3977 2.7202 C.ar 1 <1> 0.1019 31 C31 -0.7846 -4.6672 2.2653 C.ar 1 <1> 0.0989 32 C32 -1.8213 -3.7644 2.5303 C.ar 1 <1> -0.0190 33 C33 -1.5616 -2.5920 3.2500 C.ar 1 <1> -0.0407 34 O34 -1.0388 -5.8145 1.5610 O.3 1 <1> -0.3700 35 O35 1.5261 -5.2813 2.4610 O.3 1 <1> -0.3577 36 C36 2.6616 -4.8052 1.7336 C.3 1 <1> 0.0324 37 C37 -1.4470 1.2791 4.3990 C.2 1 <1> 0.2162 38 O38 -0.9390 1.5551 5.4846 O.2 1 <1> -0.3365 39 C39 -2.9492 1.2822 4.2457 C.3 1 <1> 0.0340 40 C40 -3.5980 1.5957 5.5931 C.3 1 <1> 0.0049 41 C41 -5.1007 1.5563 5.4495 C.2 1 <1> 0.0514 42 O42 -5.9061 2.6253 5.0636 O.3 1 <1> -0.3348 43 C43 -7.2306 2.1943 5.0493 C.2 1 <1> 0.0374 44 C44 -7.2727 0.9046 5.4105 C.2 1 <1> -0.0299 45 C45 -5.8771 0.4872 5.6725 C.2 1 <1> -0.0270 46 H46 0.7738 0.6564 0.1800 H 1 <1> 0.0574 47 H47 -0.0788 2.9674 0.5913 H 1 <1> 0.0636 48 H48 -1.6905 2.4361 2.2845 H 1 <1> 0.0565 49 H49 -1.3293 0.9152 1.3893 H 1 <1> 0.0565 50 H50 1.6706 3.6132 1.9476 H 1 <1> 0.2100 51 H51 3.0980 2.4747 0.6123 H 1 <1> 0.0336 52 H52 2.7307 1.3404 -0.7380 H 1 <1> 0.0336 53 H53 0.5119 1.8258 -2.0515 H 1 <1> 0.0620 54 H54 -0.6235 3.6599 -3.2833 H 1 <1> 0.0618 55 H55 -0.1661 6.0269 -2.6851 H 1 <1> 0.0618 56 H56 1.4272 6.5601 -0.8554 H 1 <1> 0.0618 57 H57 2.5627 4.7260 0.3762 H 1 <1> 0.0620 58 H58 3.7444 -0.6854 2.0744 H 1 <1> 0.0569 59 H59 3.5707 0.1351 0.4802 H 1 <1> 0.0569 60 H60 5.5830 1.3721 0.3517 H 1 <1> 0.0719 61 H61 4.5279 3.5263 4.7023 H 1 <1> 0.0716 62 H62 3.1382 1.6379 3.8819 H 1 <1> 0.0696 63 H63 7.2887 4.7348 2.8069 H 1 <1> 0.1956 64 H64 9.1361 3.0622 0.3676 H 1 <1> 0.0492 65 H65 8.7920 2.4911 2.0299 H 1 <1> 0.0492 66 H66 8.1792 1.5677 0.6099 H 1 <1> 0.0492 67 H67 0.8702 -1.2330 5.1502 H 1 <1> 0.0592 68 H68 -0.8761 -0.7982 5.0717 H 1 <1> 0.0592 69 H69 1.7751 -3.0168 3.7922 H 1 <1> 0.0719 70 H70 -2.8251 -3.9732 2.1782 H 1 <1> 0.0716 71 H71 -2.3642 -1.8929 3.4551 H 1 <1> 0.0696 72 H72 -0.2320 -6.3081 1.4722 H 1 <1> 0.1956 73 H73 3.3791 -5.6298 1.6098 H 1 <1> 0.0492 74 H74 2.3490 -4.4503 0.7405 H 1 <1> 0.0492 75 H75 3.1468 -3.9885 2.2881 H 1 <1> 0.0492 76 H76 -3.2484 2.0517 3.5189 H 1 <1> 0.0380 77 H77 -3.2917 0.2932 3.9072 H 1 <1> 0.0380 78 H78 -3.2918 0.8464 6.3379 H 1 <1> 0.0352 79 H79 -3.2985 2.6002 5.9266 H 1 <1> 0.0352 80 H80 -8.0923 2.8063 4.7870 H 1 <1> 0.0940 81 H81 -8.1628 0.2830 5.4950 H 1 <1> 0.0681 82 H82 -5.5444 -0.5010 5.9868 H 1 <1> 0.0684 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 46 1 6 5 6 1 7 6 47 1 8 6 7 1 9 7 1 1 10 6 8 1 11 5 9 1 12 9 10 1 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 10 ar 19 4 16 1 20 16 17 1 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 22 17 ar 27 20 23 1 28 19 24 1 29 24 25 1 30 3 26 2 31 2 27 1 32 27 28 1 33 28 29 ar 34 29 30 ar 35 30 31 ar 36 31 32 ar 37 32 33 ar 38 33 28 ar 39 31 34 1 40 30 35 1 41 35 36 1 42 1 37 1 43 37 38 2 44 37 39 1 45 39 40 1 46 40 41 1 47 41 42 1 48 42 43 1 49 43 44 2 50 44 45 1 51 45 41 2 52 7 48 1 53 7 49 1 54 8 50 1 55 9 51 1 56 9 52 1 57 11 53 1 58 12 54 1 59 13 55 1 60 14 56 1 61 15 57 1 62 16 58 1 63 16 59 1 64 18 60 1 65 21 61 1 66 22 62 1 67 23 63 1 68 25 64 1 69 25 65 1 70 25 66 1 71 27 67 1 72 27 68 1 73 29 69 1 74 32 70 1 75 33 71 1 76 34 72 1 77 36 73 1 78 36 74 1 79 36 75 1 80 39 76 1 81 39 77 1 82 40 78 1 83 40 79 1 84 43 80 1 85 44 81 1 86 45 82 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 63 67 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:32 2004 @MOLECULE 63 67 1 112 116 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.6051 2.9239 2.8978 N.am 1 <1> -0.2424 2 C2 2.4664 1.8631 3.4399 C.3 1 <1> 0.0656 3 C3 2.0207 1.1345 4.7213 C.3 1 <1> 0.0518 4 N4 0.8661 0.2359 4.5783 N.2 1 <1> -0.3018 5 C5 -0.3580 0.4840 4.1512 C.2 1 <1> 0.0233 6 C6 -1.6299 -0.2030 4.5876 C.3 1 <1> 0.0046 7 C7 -2.0255 -1.3237 3.6083 C.3 1 <1> -0.0113 8 C8 -3.4923 -1.2983 3.1400 C.3 1 <1> 0.0943 9 C9 -3.4280 -1.7242 1.6615 C.3 1 <1> 0.1035 10 C10 -3.9890 -1.0046 0.4209 C.3 1 <1> 0.0549 11 C11 -4.4805 0.5806 0.4502 C.2 1 <1> 0.1467 12 C12 -3.7650 1.3588 -0.6281 C.3 1 <1> 0.1228 13 C13 -3.3936 2.7346 -0.1288 C.2 1 <1> 0.2695 14 O14 -2.0894 3.0680 -0.0261 O.3 1 <1> -0.2937 15 C15 -1.5681 3.6427 1.1751 C.3 1 <1> 0.1213 16 C16 -0.1889 2.9836 1.3617 C.3 1 <1> 0.2204 17 O17 0.7966 3.9877 1.1056 O.3 1 <1> -0.2650 18 C18 1.7910 3.9006 2.0144 C.2 1 <1> 0.3400 19 O19 2.7603 4.6414 2.0244 O.2 1 <1> -0.2943 20 C20 0.3437 2.2322 2.5959 C.3 1 <1> 0.1094 21 C21 -0.3569 1.9797 3.9439 C.3 1 <1> 0.0299 22 C22 -1.7909 2.4987 3.8904 C.3 1 <1> -0.0524 23 O23 -0.2335 2.0427 0.2858 O.3 1 <1> -0.3626 24 C24 -1.4565 5.1630 1.0699 C.3 1 <1> -0.0254 25 C25 -0.9753 5.7311 2.4020 C.3 1 <1> -0.0629 26 O26 -4.2615 3.5352 0.1780 O.2 1 <1> -0.2952 27 C27 -4.6526 1.4744 -1.8640 C.3 1 <1> -0.0372 28 O28 -5.2908 1.0434 1.2205 O.2 1 <1> -0.3367 29 C29 -5.1566 -1.8364 -0.1021 C.3 1 <1> -0.0492 30 O30 -2.0387 -1.9217 1.3864 O.3 1 <1> -0.3413 31 C31 -1.7363 -3.2925 1.1134 C.3 1 <1> 0.1909 32 O32 -0.8840 -3.8161 2.1354 O.3 1 <1> -0.3454 33 C33 -0.6498 -5.2147 1.9509 C.3 1 <1> 0.0642 34 C34 0.0681 -5.4931 0.6172 C.3 1 <1> 0.0190 35 C35 -0.6968 -4.8794 -0.5702 C.3 1 <1> 0.0124 36 C36 -1.1014 -3.4216 -0.2837 C.3 1 <1> 0.1482 37 O37 -2.0444 -2.9932 -1.2697 O.3 1 <1> -0.3813 38 N38 0.1292 -4.9412 -1.7846 N.4 1 <1> 0.2351 39 C39 -0.6823 -4.5587 -2.9491 C.3 1 <1> -0.0430 40 C40 0.6320 -6.3105 -1.9661 C.3 1 <1> -0.0430 41 C41 0.1770 -5.7615 3.1112 C.3 1 <1> -0.0384 42 O42 -4.3100 -2.1826 3.9109 O.3 1 <1> -0.3742 43 C43 -5.4698 -1.5253 4.4282 C.3 1 <1> 0.0373 44 C44 -4.1139 0.0858 3.3031 C.3 1 <1> -0.0333 45 C45 -1.4571 -0.7754 5.9916 C.3 1 <1> -0.0547 46 C46 2.6985 0.8215 2.3463 C.3 1 <1> -0.0029 47 C47 4.1816 0.5999 2.1688 C.ar 1 <1> -0.0451 48 C48 4.9089 1.4058 1.2848 C.ar 1 <1> -0.0585 49 C49 6.2840 1.2004 1.1202 C.ar 1 <1> -0.0615 50 C50 6.9317 0.1890 1.8397 C.ar 1 <1> -0.0617 51 C51 6.2044 -0.6169 2.7237 C.ar 1 <1> -0.0615 52 C52 4.8293 -0.4114 2.8883 C.ar 1 <1> -0.0585 53 H53 3.4593 2.2760 3.6055 H 1 <1> 0.0577 54 H54 -2.4361 0.5234 4.6658 H 1 <1> 0.0391 55 H55 -3.8575 -2.7234 1.6320 H 1 <1> 0.0637 56 H56 -3.2588 -1.1053 -0.3794 H 1 <1> 0.0453 57 H57 -2.8715 0.8234 -0.9424 H 1 <1> 0.0596 58 H58 -2.2206 3.4555 2.0254 H 1 <1> 0.0635 59 H59 0.1956 2.4650 4.7458 H 1 <1> 0.0415 60 H60 -2.6962 -3.8043 1.1331 H 1 <1> 0.0939 61 H61 -1.5927 -5.7565 1.9850 H 1 <1> 0.0596 62 H62 -1.5813 -5.4739 -0.7890 H 1 <1> 0.0879 63 H63 -0.2179 -2.7887 -0.3348 H 1 <1> 0.0702 64 H64 2.8638 0.5278 5.0833 H 1 <1> 0.0490 65 H65 1.7538 1.8920 5.4729 H 1 <1> 0.0490 66 H66 -1.3923 -1.2414 2.7126 H 1 <1> 0.0302 67 H67 -1.8538 -2.2919 4.1013 H 1 <1> 0.0302 68 H68 0.5624 1.2164 2.2349 H 1 <1> 0.0620 69 H69 -2.2762 2.3108 4.8595 H 1 <1> 0.0239 70 H70 -1.7910 3.5809 3.6937 H 1 <1> 0.0239 71 H71 -2.3505 1.9742 3.1020 H 1 <1> 0.0239 72 H72 0.5768 1.5469 0.2747 H 1 <1> 0.2127 73 H73 -0.7323 5.4305 0.2864 H 1 <1> 0.0287 74 H74 -2.4407 5.5938 0.8339 H 1 <1> 0.0287 75 H75 -0.8978 6.8251 2.3177 H 1 <1> 0.0231 76 H76 -1.6939 5.4832 3.1970 H 1 <1> 0.0231 77 H77 0.0144 5.3199 2.6495 H 1 <1> 0.0231 78 H78 -4.9131 0.4645 -2.2136 H 1 <1> 0.0251 79 H79 -5.5766 2.0159 -1.6129 H 1 <1> 0.0251 80 H80 -4.1141 2.0027 -2.6645 H 1 <1> 0.0251 81 H81 -5.5774 -1.3438 -0.9910 H 1 <1> 0.0241 82 H82 -4.8061 -2.8409 -0.3815 H 1 <1> 0.0241 83 H83 -5.9377 -1.9127 0.6686 H 1 <1> 0.0241 84 H84 1.0755 -5.0525 0.6465 H 1 <1> 0.0346 85 H85 0.1384 -6.5796 0.4609 H 1 <1> 0.0346 86 H86 -1.6502 -3.0739 -2.1303 H 1 <1> 0.2103 87 H87 0.9156 -4.3170 -1.6956 H 1 <1> 0.2031 88 H88 -0.0572 -4.6076 -3.8529 H 1 <1> 0.0778 89 H89 -1.5284 -5.2526 -3.0609 H 1 <1> 0.0778 90 H90 -1.0540 -3.5308 -2.8259 H 1 <1> 0.0778 91 H91 1.2377 -6.5885 -1.0910 H 1 <1> 0.0778 92 H92 -0.2113 -7.0110 -2.0551 H 1 <1> 0.0778 93 H93 1.2600 -6.3631 -2.8676 H 1 <1> 0.0778 94 H94 0.3478 -6.8367 2.9538 H 1 <1> 0.0255 95 H95 1.1483 -5.2472 3.1548 H 1 <1> 0.0255 96 H96 -0.3652 -5.6198 4.0577 H 1 <1> 0.0255 97 H97 -6.0609 -2.2475 5.0105 H 1 <1> 0.0524 98 H98 -5.1692 -0.6960 5.0853 H 1 <1> 0.0524 99 H99 -6.0852 -1.1436 3.6003 H 1 <1> 0.0524 100 H100 -4.1376 0.3441 4.3721 H 1 <1> 0.0258 101 H101 -3.5106 0.8334 2.7673 H 1 <1> 0.0258 102 H102 -5.1421 0.0836 2.9124 H 1 <1> 0.0258 103 H103 -1.1751 0.0371 6.6774 H 1 <1> 0.0239 104 H104 -2.4027 -1.2210 6.3340 H 1 <1> 0.0239 105 H105 -0.6624 -1.5360 5.9914 H 1 <1> 0.0239 106 H106 2.2280 -0.1308 2.6322 H 1 <1> 0.0336 107 H107 2.2756 1.1782 1.3956 H 1 <1> 0.0336 108 H108 4.4074 2.1889 0.7277 H 1 <1> 0.0620 109 H109 6.8472 1.8244 0.4357 H 1 <1> 0.0618 110 H110 7.9964 0.0299 1.7123 H 1 <1> 0.0618 111 H111 6.7059 -1.4000 3.2807 H 1 <1> 0.0618 112 H112 4.2662 -1.0353 3.5729 H 1 <1> 0.0620 @BOND 1 1 2 1 2 2 53 1 3 2 3 1 4 3 4 1 5 4 5 2 6 5 6 1 7 6 54 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 55 1 12 9 10 1 13 10 56 1 14 10 11 1 15 11 12 1 16 12 57 1 17 12 13 1 18 13 14 1 19 14 15 1 20 15 58 1 21 15 16 1 22 16 17 1 23 17 18 1 24 18 1 1 25 18 19 2 26 16 20 1 27 20 1 1 28 20 21 1 29 21 59 1 30 21 5 1 31 21 22 1 32 16 23 1 33 15 24 1 34 24 25 1 35 13 26 2 36 12 27 1 37 11 28 2 38 10 29 1 39 9 30 1 40 30 31 1 41 31 60 1 42 31 32 1 43 32 33 1 44 33 61 1 45 33 34 1 46 34 35 1 47 35 62 1 48 35 36 1 49 36 63 1 50 36 31 1 51 36 37 1 52 35 38 1 53 38 39 1 54 38 40 1 55 33 41 1 56 8 42 1 57 42 43 1 58 8 44 1 59 6 45 1 60 2 46 1 61 46 47 1 62 47 48 ar 63 48 49 ar 64 49 50 ar 65 50 51 ar 66 51 52 ar 67 52 47 ar 68 3 64 1 69 3 65 1 70 7 66 1 71 7 67 1 72 20 68 1 73 22 69 1 74 22 70 1 75 22 71 1 76 23 72 1 77 24 73 1 78 24 74 1 79 25 75 1 80 25 76 1 81 25 77 1 82 27 78 1 83 27 79 1 84 27 80 1 85 29 81 1 86 29 82 1 87 29 83 1 88 34 84 1 89 34 85 1 90 37 86 1 91 38 87 1 92 39 88 1 93 39 89 1 94 39 90 1 95 40 91 1 96 40 92 1 97 40 93 1 98 41 94 1 99 41 95 1 100 41 96 1 101 43 97 1 102 43 98 1 103 43 99 1 104 44 100 1 105 44 101 1 106 44 102 1 107 45 103 1 108 45 104 1 109 45 105 1 110 46 106 1 111 46 107 1 112 48 108 1 113 49 109 1 114 50 110 1 115 51 111 1 116 52 112 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 28 29 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:32 2004 @MOLECULE 28 29 1 47 48 1 0 0 SMALL GASTEIGER @ATOM 1 S1 1.6371 1.9677 1.3433 S.3 1 <1> -0.1244 2 C2 3.1902 2.8203 1.7598 C.3 1 <1> 0.0184 3 C3 4.0126 3.0086 0.5075 C.2 1 <1> -0.0184 4 C4 3.5738 2.9100 -0.7548 C.2 1 <1> 0.0697 5 N5 2.3373 2.6292 -1.2466 N.am 1 <1> -0.2349 6 C6 1.1832 2.3659 -0.3750 C.3 1 <1> 0.1294 7 C7 0.9167 1.1275 -1.2508 C.3 1 <1> 0.1537 8 C8 2.1367 1.5685 -2.0235 C.2 1 <1> 0.2394 9 O9 2.7250 1.1160 -3.0044 O.2 1 <1> -0.3291 10 N10 -0.3459 1.1497 -2.0032 N.am 1 <1> -0.2834 11 C11 -1.1768 0.1131 -1.9389 C.2 1 <1> 0.1941 12 O12 -0.8983 -0.8553 -1.2335 O.2 1 <1> -0.3385 13 C13 -2.4618 0.1251 -2.7317 C.3 1 <1> 0.0254 14 C14 -3.2482 -1.1536 -2.4465 C.3 1 <1> -0.0383 15 C15 -4.5310 -1.1584 -3.2766 C.3 1 <1> -0.0051 16 C16 -5.4921 -2.2094 -2.7229 C.3 1 <1> 0.0128 17 N17 -4.9296 -3.5502 -2.9393 N.4 1 <1> 0.2238 18 C18 -6.8205 -2.1003 -3.4325 C.2 1 <1> 0.0908 19 O19 -6.8878 -2.2966 -4.6347 O.co2 1 <1> -0.5407 20 O20 -7.9089 -1.7926 -2.7520 O.co2 1 <1> -0.5407 21 C21 4.6081 3.1462 -1.7867 C.2 1 <1> 0.0851 22 O22 4.6303 4.2020 -2.3976 O.co2 1 <1> -0.5422 23 O23 5.5066 2.2146 -2.0460 O.co2 1 <1> -0.5422 24 C24 5.4734 3.3407 0.6962 C.3 1 <1> 0.0734 25 O25 6.2500 2.1433 0.6055 O.3 1 <1> -0.2999 26 C26 7.5852 2.2391 0.7807 C.2 1 <1> 0.3318 27 O27 8.0911 3.3197 1.0351 O.2 1 <1> -0.2948 28 N28 8.3490 1.1554 0.6760 N.am 1 <1> -0.2838 29 H29 2.9695 3.8072 2.1925 H 1 <1> 0.0417 30 H30 3.7663 2.2169 2.4766 H 1 <1> 0.0417 31 H31 0.3862 3.1236 -0.3982 H 1 <1> 0.0727 32 H32 1.0030 0.1571 -0.7402 H 1 <1> 0.0708 33 H33 -0.5802 1.9442 -2.5634 H 1 <1> 0.1798 34 H34 -3.0728 0.9916 -2.4387 H 1 <1> 0.0374 35 H35 -2.2361 0.1718 -3.8072 H 1 <1> 0.0374 36 H36 -2.6443 -2.0316 -2.7193 H 1 <1> 0.0273 37 H37 -3.5141 -1.1980 -1.3801 H 1 <1> 0.0273 38 H38 -5.0136 -0.1714 -3.2232 H 1 <1> 0.0322 39 H39 -4.2974 -1.4055 -4.3227 H 1 <1> 0.0322 40 H40 -5.6513 -2.0403 -1.6477 H 1 <1> 0.0896 41 H41 -5.5688 -4.2375 -2.5717 H 1 <1> 0.1999 42 H42 -4.8026 -3.7146 -3.9256 H 1 <1> 0.1999 43 H43 -4.0466 -3.6339 -2.4604 H 1 <1> 0.1999 44 H44 5.8017 4.0382 -0.0884 H 1 <1> 0.0578 45 H45 5.6285 3.7913 1.6876 H 1 <1> 0.0578 46 H46 9.3380 1.2263 0.8058 H 1 <1> 0.1816 47 H47 7.9343 0.2696 0.4675 H 1 <1> 0.1816 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 1 6 6 1 1 7 6 7 1 8 7 8 1 9 8 5 1 10 8 9 2 11 7 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 16 18 1 20 18 19 1 21 18 20 1 22 4 21 1 23 21 22 1 24 21 23 1 25 3 24 1 26 24 25 1 27 25 26 1 28 26 27 2 29 26 28 1 30 2 29 1 31 2 30 1 32 6 31 1 33 7 32 1 34 10 33 1 35 13 34 1 36 13 35 1 37 14 36 1 38 14 37 1 39 15 38 1 40 15 39 1 41 16 40 1 42 17 41 1 43 17 42 1 44 17 43 1 45 24 44 1 46 24 45 1 47 28 46 1 48 28 47 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 71 71 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:32 2004 @MOLECULE 71 71 1 154 154 1 0 0 SMALL GASTEIGER @ATOM 1 P1 11.0731 5.3446 -0.4055 P.3 1 <1> 0.0607 2 O2 12.1633 6.1447 0.1708 O.co2 1 <1> -0.6336 3 O3 11.6777 4.1858 -1.2753 O.3 1 <1> -0.3463 4 C4 12.0342 3.0506 -0.4821 C.3 1 <1> 0.1189 5 C5 13.4182 2.5394 -0.9235 C.3 1 <1> 0.1134 6 O6 13.7756 1.3299 -0.2495 O.3 1 <1> -0.3410 7 C7 12.8605 0.2741 -0.5544 C.3 1 <1> 0.1816 8 C8 11.4318 0.6041 -0.0835 C.3 1 <1> 0.1159 9 C9 10.9661 1.9552 -0.6573 C.3 1 <1> 0.1235 10 O10 9.7665 2.3590 0.0083 O.3 1 <1> -0.2945 11 C11 8.6206 2.3753 -0.7052 C.2 1 <1> 0.2572 12 O12 8.5724 1.8280 -1.7945 O.2 1 <1> -0.2964 13 C13 7.3984 3.0708 -0.1549 C.3 1 <1> 0.0719 14 C14 6.2135 2.8345 -1.0903 C.3 1 <1> 0.0817 15 O15 5.1639 3.7516 -0.7710 O.3 1 <1> -0.2986 16 C16 4.0276 3.6923 -1.4976 C.2 1 <1> 0.2573 17 O17 3.9197 2.8734 -2.3954 O.2 1 <1> -0.2964 18 C18 2.8902 4.6396 -1.1990 C.3 1 <1> 0.0724 19 C19 1.7329 4.3643 -2.1580 C.3 1 <1> 0.0693 20 O20 1.2865 3.0160 -1.9916 O.3 1 <1> -0.3907 21 C21 0.5820 5.3229 -1.8558 C.3 1 <1> -0.0258 22 C22 -0.5753 5.0475 -2.8148 C.3 1 <1> -0.0507 23 C23 -1.7262 6.0061 -2.5127 C.3 1 <1> -0.0530 24 C24 -2.8835 5.7308 -3.4717 C.3 1 <1> -0.0531 25 C25 -4.0344 6.6893 -3.1695 C.3 1 <1> -0.0531 26 C26 -5.1917 6.4140 -4.1285 C.3 1 <1> -0.0531 27 C27 -6.3426 7.3726 -3.8263 C.3 1 <1> -0.0531 28 C28 -7.4999 7.0972 -4.7853 C.3 1 <1> -0.0531 29 C29 -8.6508 8.0558 -4.4832 C.3 1 <1> -0.0533 30 C30 -9.8081 7.7805 -5.4422 C.3 1 <1> -0.0559 31 C31 -10.9575 8.7378 -5.1404 C.3 1 <1> -0.0653 32 C32 5.7080 1.4026 -0.9203 C.3 1 <1> -0.0264 33 C33 4.8109 1.3224 0.3140 C.3 1 <1> -0.0508 34 C34 4.5730 -0.1428 0.6764 C.3 1 <1> -0.0530 35 C35 3.4018 -0.2423 1.6528 C.3 1 <1> -0.0531 36 C36 3.4154 -1.6138 2.3263 C.3 1 <1> -0.0531 37 C37 2.0559 -1.8775 2.9722 C.3 1 <1> -0.0531 38 C38 2.0615 -3.2590 3.6250 C.3 1 <1> -0.0531 39 C39 0.6244 -3.6951 3.9067 C.3 1 <1> -0.0531 40 C40 0.6187 -5.1402 4.4031 C.3 1 <1> -0.0533 41 C41 -0.7955 -5.7092 4.2979 C.3 1 <1> -0.0559 42 C42 -0.7836 -7.1799 4.7048 C.3 1 <1> -0.0653 43 N43 10.5081 -0.4622 -0.4966 N.am 1 <1> -0.2890 44 C44 10.4187 -1.5791 0.2199 C.2 1 <1> 0.1961 45 O45 10.1302 -2.6409 -0.3297 O.2 1 <1> -0.3385 46 C46 10.6714 -1.5436 1.7082 C.3 1 <1> 0.0512 47 C47 9.4794 -0.8966 2.4120 C.3 1 <1> 0.0647 48 O48 8.9836 0.1824 1.6152 O.3 1 <1> -0.3912 49 C49 9.9204 -0.3631 3.7742 C.3 1 <1> -0.0263 50 C50 8.6895 0.0272 4.5911 C.3 1 <1> -0.0507 51 C51 9.1214 0.8619 5.7960 C.3 1 <1> -0.0530 52 C52 7.9745 0.9342 6.8030 C.3 1 <1> -0.0531 53 C53 8.2335 2.0724 7.7890 C.3 1 <1> -0.0531 54 C54 7.0286 2.2274 8.7159 C.3 1 <1> -0.0531 55 C55 7.0940 3.5854 9.4134 C.3 1 <1> -0.0531 56 C56 5.9162 3.7199 10.3776 C.3 1 <1> -0.0531 57 C57 5.9816 5.0778 11.0752 C.3 1 <1> -0.0533 58 C58 4.8039 5.2123 12.0393 C.3 1 <1> -0.0559 59 C59 4.8691 6.5685 12.7360 C.3 1 <1> -0.0653 60 O60 13.2998 -0.9269 0.0855 O.3 1 <1> -0.3651 61 C61 14.4760 3.6114 -0.6653 C.3 1 <1> 0.0730 62 O62 14.8469 4.2230 -1.9036 O.3 1 <1> -0.3924 63 O63 10.2052 4.7327 0.7510 O.co2 1 <1> -0.6336 64 O64 10.1719 6.2606 -1.3076 O.co2 1 <1> -0.6336 65 H65 12.0783 3.3430 0.5649 H 1 <1> 0.0651 66 H66 13.4290 2.3811 -1.9999 H 1 <1> 0.0647 67 H67 11.3953 0.6295 1.0036 H 1 <1> 0.0626 68 H68 10.7467 1.8367 -1.7163 H 1 <1> 0.0634 69 H69 6.5284 2.9880 -2.1204 H 1 <1> 0.0593 70 H70 2.0681 4.5115 -3.1825 H 1 <1> 0.0604 71 H71 8.6939 -1.6367 2.5493 H 1 <1> 0.0599 72 H72 12.8520 0.1077 -1.6417 H 1 <1> 0.0932 73 H73 7.1542 2.6658 0.8382 H 1 <1> 0.0456 74 H74 7.5853 4.1524 -0.0833 H 1 <1> 0.0456 75 H75 2.5407 4.4893 -0.1669 H 1 <1> 0.0458 76 H76 3.2249 5.6787 -1.3340 H 1 <1> 0.0458 77 H77 0.5675 2.8521 -2.5905 H 1 <1> 0.2098 78 H78 0.2326 5.1726 -0.8237 H 1 <1> 0.0290 79 H79 0.9167 6.3620 -1.9909 H 1 <1> 0.0290 80 H80 -0.2451 5.2035 -3.8524 H 1 <1> 0.0266 81 H81 -0.9293 4.0142 -2.6852 H 1 <1> 0.0266 82 H82 -2.0757 5.8558 -1.4806 H 1 <1> 0.0265 83 H83 -1.3914 7.0451 -2.6478 H 1 <1> 0.0265 84 H84 -2.5533 5.8869 -4.5093 H 1 <1> 0.0265 85 H85 -3.2375 4.6974 -3.3422 H 1 <1> 0.0265 86 H86 -4.3839 6.5389 -2.1374 H 1 <1> 0.0265 87 H87 -3.6997 7.7284 -3.3045 H 1 <1> 0.0265 88 H88 -4.8615 6.5700 -5.1661 H 1 <1> 0.0265 89 H89 -5.5457 5.3807 -3.9990 H 1 <1> 0.0265 90 H90 -6.6920 7.2223 -2.7942 H 1 <1> 0.0265 91 H91 -6.0079 8.4117 -3.9614 H 1 <1> 0.0265 92 H92 -7.1697 7.2532 -5.8229 H 1 <1> 0.0265 93 H93 -7.8539 6.0639 -4.6557 H 1 <1> 0.0265 94 H94 -9.0003 7.9055 -3.4511 H 1 <1> 0.0265 95 H95 -8.3160 9.0948 -4.6183 H 1 <1> 0.0265 96 H96 -9.4779 7.9366 -6.4798 H 1 <1> 0.0263 97 H97 -10.1621 6.7471 -5.3127 H 1 <1> 0.0263 98 H98 -11.7858 8.5330 -5.8347 H 1 <1> 0.0230 99 H99 -11.3094 8.5881 -4.1090 H 1 <1> 0.0230 100 H100 -10.6252 9.7775 -5.2761 H 1 <1> 0.0230 101 H101 5.1247 1.1055 -1.8043 H 1 <1> 0.0289 102 H102 6.5598 0.7197 -0.7862 H 1 <1> 0.0289 103 H103 5.2984 1.8244 1.1627 H 1 <1> 0.0266 104 H104 3.8422 1.7987 0.1026 H 1 <1> 0.0266 105 H105 4.3305 -0.7166 -0.2301 H 1 <1> 0.0265 106 H106 5.4716 -0.5594 1.1547 H 1 <1> 0.0265 107 H107 3.4935 0.5348 2.4258 H 1 <1> 0.0265 108 H108 2.4526 -0.1215 1.1103 H 1 <1> 0.0265 109 H109 3.6113 -2.3952 1.5774 H 1 <1> 0.0265 110 H110 4.1908 -1.6388 3.1060 H 1 <1> 0.0265 111 H111 1.8565 -1.1198 3.7442 H 1 <1> 0.0265 112 H112 1.2671 -1.8490 2.2061 H 1 <1> 0.0265 113 H113 2.5290 -3.9894 2.9483 H 1 <1> 0.0265 114 H114 2.6145 -3.2204 4.5751 H 1 <1> 0.0265 115 H115 0.1842 -3.0507 4.6818 H 1 <1> 0.0265 116 H116 0.0282 -3.6332 2.9844 H 1 <1> 0.0265 117 H117 1.2945 -5.7496 3.7851 H 1 <1> 0.0265 118 H118 0.9390 -5.1746 5.4548 H 1 <1> 0.0265 119 H119 -1.4699 -5.1592 4.9706 H 1 <1> 0.0263 120 H120 -1.1534 -5.6296 3.2608 H 1 <1> 0.0263 121 H121 -1.8047 -7.5815 4.6263 H 1 <1> 0.0230 122 H122 -0.1224 -7.7491 4.0349 H 1 <1> 0.0230 123 H123 -0.4389 -7.2786 5.7447 H 1 <1> 0.0230 124 H124 9.9469 -0.3478 -1.3164 H 1 <1> 0.1793 125 H125 10.7972 -2.5676 2.0897 H 1 <1> 0.0399 126 H126 11.5739 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6.6571 13.4277 H 1 <1> 0.0230 149 H149 5.8054 6.6521 13.3073 H 1 <1> 0.0230 150 H150 4.8107 7.3759 11.9913 H 1 <1> 0.0230 151 H151 12.6905 -1.6267 -0.1184 H 1 <1> 0.2126 152 H152 14.0694 4.3829 0.0051 H 1 <1> 0.0584 153 H153 15.3681 3.1538 -0.2130 H 1 <1> 0.0584 154 H154 15.5043 4.8879 -1.7355 H 1 <1> 0.2095 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 65 1 5 4 5 1 6 5 66 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 67 1 11 8 9 1 12 9 68 1 13 9 4 1 14 9 10 1 15 10 11 1 16 11 12 2 17 11 13 1 18 13 14 1 19 14 69 1 20 14 15 1 21 15 16 1 22 16 17 2 23 16 18 1 24 18 19 1 25 19 70 1 26 19 20 1 27 19 21 1 28 21 22 1 29 22 23 1 30 23 24 1 31 24 25 1 32 25 26 1 33 26 27 1 34 27 28 1 35 28 29 1 36 29 30 1 37 30 31 1 38 14 32 1 39 32 33 1 40 33 34 1 41 34 35 1 42 35 36 1 43 36 37 1 44 37 38 1 45 38 39 1 46 39 40 1 47 40 41 1 48 41 42 1 49 8 43 1 50 43 44 1 51 44 45 2 52 44 46 1 53 46 47 1 54 47 71 1 55 47 48 1 56 47 49 1 57 49 50 1 58 50 51 1 59 51 52 1 60 52 53 1 61 53 54 1 62 54 55 1 63 55 56 1 64 56 57 1 65 57 58 1 66 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1 149 59 149 1 150 59 150 1 151 60 151 1 152 61 152 1 153 61 153 1 154 62 154 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 86 86 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:32 2004 @MOLECULE 86 86 1 195 195 1 0 0 SMALL GASTEIGER @ATOM 1 P1 10.1239 7.1015 -8.7119 P.3 1 <1> 0.0607 2 O2 10.5757 7.6325 -10.0060 O.co2 1 <1> -0.6336 3 O3 9.5049 8.2636 -7.8567 O.3 1 <1> -0.3463 4 C4 8.3842 8.8688 -8.5068 C.3 1 <1> 0.1189 5 C5 8.6852 10.3592 -8.7515 C.3 1 <1> 0.1134 6 O6 7.5523 11.0469 -9.2887 O.3 1 <1> -0.3410 7 C7 6.4488 11.0217 -8.3795 C.3 1 <1> 0.1816 8 C8 5.9689 9.5844 -8.1049 C.3 1 <1> 0.1159 9 C9 7.1350 8.7022 -7.6218 C.3 1 <1> 0.1235 10 O10 6.7259 7.3321 -7.6410 O.3 1 <1> -0.2945 11 C11 6.7200 6.6559 -6.4725 C.2 1 <1> 0.2572 12 O12 7.0573 7.2155 -5.4422 O.2 1 <1> -0.2964 13 C13 6.2960 5.2070 -6.4408 C.3 1 <1> 0.0719 14 C14 6.3793 4.6832 -5.0078 C.3 1 <1> 0.0817 15 O15 5.9778 3.3111 -4.9777 O.3 1 <1> -0.2986 16 C16 5.9871 2.6739 -3.7876 C.2 1 <1> 0.2548 17 O17 6.3311 3.2691 -2.7797 O.2 1 <1> -0.2965 18 C18 5.5717 1.2246 -3.7038 C.3 1 <1> 0.0465 19 C19 5.6718 0.7489 -2.2552 C.3 1 <1> -0.0389 20 C20 5.2514 -0.7176 -2.1705 C.3 1 <1> -0.0521 21 C21 5.3515 -1.1933 -0.7219 C.3 1 <1> -0.0530 22 C22 4.9312 -2.6599 -0.6371 C.3 1 <1> -0.0531 23 C23 5.0313 -3.1355 0.8115 C.3 1 <1> -0.0531 24 C24 4.6109 -4.6021 0.8963 C.3 1 <1> -0.0531 25 C25 4.7110 -5.0778 2.3449 C.3 1 <1> -0.0531 26 C26 4.2907 -6.5444 2.4296 C.3 1 <1> -0.0531 27 C27 4.3908 -7.0200 3.8782 C.3 1 <1> -0.0531 28 C28 3.9704 -8.4866 3.9630 C.3 1 <1> -0.0533 29 C29 4.0705 -8.9623 5.4116 C.3 1 <1> -0.0559 30 C30 3.6507 -10.4269 5.4963 C.3 1 <1> -0.0653 31 C31 5.4542 5.5044 -4.1108 C.3 1 <1> -0.0264 32 C32 4.0168 5.3832 -4.6146 C.3 1 <1> -0.0508 33 C33 3.0917 6.2043 -3.7176 C.3 1 <1> -0.0530 34 C34 1.6542 6.0831 -4.2215 C.3 1 <1> -0.0531 35 C35 0.7291 6.9043 -3.3245 C.3 1 <1> -0.0531 36 C36 -0.7083 6.7830 -3.8283 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1 <1> -0.0531 58 C58 -10.5194 5.7364 -4.9523 C.3 1 <1> -0.0531 59 C59 -11.6657 5.7273 -3.9421 C.3 1 <1> -0.0531 60 C60 -12.9168 5.1433 -4.5968 C.3 1 <1> -0.0531 61 C61 -14.0632 5.1342 -3.5866 C.3 1 <1> -0.0533 62 C62 -15.3143 4.5502 -4.2412 C.3 1 <1> -0.0559 63 C63 -16.4592 4.5411 -3.2323 C.3 1 <1> -0.0653 64 C64 1.5666 7.1365 -7.4380 C.3 1 <1> -0.0268 65 C65 1.9863 6.2894 -6.2375 C.3 1 <1> -0.0509 66 C66 2.2421 4.8532 -6.6921 C.3 1 <1> -0.0530 67 C67 2.6618 4.0061 -5.4917 C.3 1 <1> -0.0531 68 C68 2.9176 2.5699 -5.9463 C.3 1 <1> -0.0531 69 C69 3.3372 1.7228 -4.7458 C.3 1 <1> -0.0531 70 C70 3.5931 0.2866 -5.2004 C.3 1 <1> -0.0531 71 C71 4.0127 -0.5605 -3.9999 C.3 1 <1> -0.0531 72 C72 4.2686 -1.9967 -4.4545 C.3 1 <1> -0.0533 73 C73 4.6882 -2.8438 -3.2541 C.3 1 <1> -0.0559 74 C74 4.9437 -4.2781 -3.7081 C.3 1 <1> -0.0653 75 O75 5.3689 11.7796 -8.9312 O.3 1 <1> -0.3651 76 C76 9.8770 10.5013 -9.6971 C.3 1 <1> 0.0730 77 O77 11.0145 9.8440 -9.1324 O.3 1 <1> -0.3924 78 O78 9.0385 5.9927 -8.9514 O.co2 1 <1> -0.6336 79 O79 11.3456 6.4812 -7.9454 O.co2 1 <1> -0.6336 80 H80 8.2138 8.3769 -9.4622 H 1 <1> 0.0651 81 H81 8.9995 10.8313 -7.8231 H 1 <1> 0.0647 82 H82 5.5305 9.1604 -9.0059 H 1 <1> 0.0626 83 H83 7.3850 8.9705 -6.5974 H 1 <1> 0.0634 84 H84 7.4028 4.7695 -4.6490 H 1 <1> 0.0593 85 H85 1.0120 9.1759 -7.8382 H 1 <1> 0.0589 86 H86 -3.6047 8.1241 -6.8772 H 1 <1> 0.0604 87 H87 6.7534 11.4872 -7.4306 H 1 <1> 0.0932 88 H88 5.2584 5.1141 -6.7940 H 1 <1> 0.0456 89 H89 6.9640 4.6088 -7.0779 H 1 <1> 0.0456 90 H90 4.5313 1.1145 -4.0435 H 1 <1> 0.0432 91 H91 6.2369 0.6093 -4.3273 H 1 <1> 0.0432 92 H92 6.7095 0.8427 -1.9027 H 1 <1> 0.0275 93 H93 5.0039 1.3480 -1.6189 H 1 <1> 0.0275 94 H94 4.2110 -0.8276 -2.5102 H 1 <1> 0.0266 95 H95 5.9166 -1.3329 -2.7940 H 1 <1> 0.0266 96 H96 6.3892 -1.0994 -0.3693 H 1 <1> 0.0265 97 H97 4.6836 -0.5942 -0.0856 H 1 <1> 0.0265 98 H98 3.8908 -2.7700 -0.9768 H 1 <1> 0.0265 99 H99 5.5965 -3.2752 -1.2606 H 1 <1> 0.0265 100 H100 6.0690 -3.0417 1.1640 H 1 <1> 0.0265 101 H101 4.3634 -2.5364 1.4478 H 1 <1> 0.0265 102 H102 3.5705 -4.7121 0.5566 H 1 <1> 0.0265 103 H103 5.2761 -5.2174 0.2728 H 1 <1> 0.0265 104 H104 5.7487 -4.9839 2.6975 H 1 <1> 0.0265 105 H105 4.0431 -4.4787 2.9812 H 1 <1> 0.0265 106 H106 3.2503 -6.6545 2.0898 H 1 <1> 0.0265 107 H107 4.9560 -7.1597 1.8061 H 1 <1> 0.0265 108 H108 5.4285 -6.9262 4.2307 H 1 <1> 0.0265 109 H109 3.7229 -6.4209 4.5145 H 1 <1> 0.0265 110 H110 2.9300 -8.5966 3.6233 H 1 <1> 0.0265 111 H111 4.6356 -9.1019 3.3395 H 1 <1> 0.0265 112 H112 5.1082 -8.8685 5.7641 H 1 <1> 0.0263 113 H113 3.4026 -8.3632 6.0479 H 1 <1> 0.0263 114 H114 3.7256 -10.7610 6.5416 H 1 <1> 0.0230 115 H115 2.6100 -10.5390 5.1582 H 1 <1> 0.0230 116 H116 4.3156 -11.0443 4.8744 H 1 <1> 0.0230 117 H117 5.5029 5.1263 -3.0790 H 1 <1> 0.0289 118 H118 5.7525 6.5628 -4.1368 H 1 <1> 0.0289 119 H119 3.9484 5.7672 -5.6431 H 1 <1> 0.0266 120 H120 3.6988 4.3306 -4.5854 H 1 <1> 0.0266 121 H121 3.1403 5.8261 -2.6859 H 1 <1> 0.0265 122 H122 3.3899 7.2627 -3.7435 H 1 <1> 0.0265 123 H123 1.5858 6.4671 -5.2500 H 1 <1> 0.0265 124 H124 1.3362 5.0305 -4.1923 H 1 <1> 0.0265 125 H125 0.7778 6.5262 -2.2927 H 1 <1> 0.0265 126 H126 1.0273 7.9627 -3.3505 H 1 <1> 0.0265 127 H127 -0.7767 7.1670 -4.8568 H 1 <1> 0.0265 128 H128 -1.0263 5.7304 -3.7990 H 1 <1> 0.0265 129 H129 -1.5848 7.2260 -1.8995 H 1 <1> 0.0265 130 H130 -1.3351 8.6626 -2.9572 H 1 <1> 0.0265 131 H131 -3.1392 7.8671 -4.4637 H 1 <1> 0.0265 132 H132 -3.3888 6.4304 -3.4060 H 1 <1> 0.0265 133 H133 -3.9474 7.9259 -1.5064 H 1 <1> 0.0265 134 H134 -3.6978 9.3625 -2.5641 H 1 <1> 0.0265 135 H135 -5.5018 8.5669 -4.0705 H 1 <1> 0.0263 136 H136 -5.7514 7.1303 -3.0127 H 1 <1> 0.0263 137 H137 -7.3893 8.9103 -2.5156 H 1 <1> 0.0230 138 H138 -6.3111 8.6256 -1.1141 H 1 <1> 0.0230 139 H139 -6.0615 10.0621 -2.1718 H 1 <1> 0.0230 140 H140 5.0779 9.9495 -6.1803 H 1 <1> 0.1793 141 H141 2.8806 8.5338 -5.5113 H 1 <1> 0.0398 142 H142 2.3929 10.1821 -6.0498 H 1 <1> 0.0398 143 H143 -1.8046 7.4789 -4.4978 H 1 <1> 0.0458 144 H144 -2.2922 9.1272 -5.0364 H 1 <1> 0.0458 145 H145 -3.8414 5.8220 -6.8546 H 1 <1> 0.2098 146 H146 -4.2020 6.8855 -4.1423 H 1 <1> 0.0290 147 H147 -4.6897 8.5340 -4.6807 H 1 <1> 0.0290 148 H148 -6.0157 7.5388 -6.5268 H 1 <1> 0.0266 149 H149 -5.5281 5.8904 -5.9885 H 1 <1> 0.0266 150 H150 -6.5995 6.2925 -3.7868 H 1 <1> 0.0265 151 H151 -7.0872 7.9409 -4.3252 H 1 <1> 0.0265 152 H152 -8.4132 6.9457 -6.1712 H 1 <1> 0.0265 153 H153 -7.9256 5.2973 -5.6329 H 1 <1> 0.0265 154 H154 -8.9970 5.6994 -3.4312 H 1 <1> 0.0265 155 H155 -9.4847 7.3478 -3.9696 H 1 <1> 0.0265 156 H156 -10.8107 6.3524 -5.8158 H 1 <1> 0.0265 157 H157 -10.3231 4.7040 -5.2773 H 1 <1> 0.0265 158 H158 -11.3944 5.1063 -3.0757 H 1 <1> 0.0265 159 H159 -11.8821 6.7547 -3.6142 H 1 <1> 0.0265 160 H160 -13.2081 5.7593 -5.4603 H 1 <1> 0.0265 161 H161 -12.7205 4.1109 -4.9218 H 1 <1> 0.0265 162 H162 -13.7919 4.5133 -2.7201 H 1 <1> 0.0265 163 H163 -14.2796 6.1616 -3.2587 H 1 <1> 0.0265 164 H164 -15.6056 5.1662 -5.1047 H 1 <1> 0.0263 165 H165 -15.1180 3.5178 -4.5662 H 1 <1> 0.0263 166 H166 -17.3552 4.1195 -3.7112 H 1 <1> 0.0230 167 H167 -16.1904 3.9195 -2.3655 H 1 <1> 0.0230 168 H168 -16.6781 5.5679 -2.9041 H 1 <1> 0.0230 169 H169 0.6478 6.7124 -7.8691 H 1 <1> 0.0289 170 H170 2.3738 7.1199 -8.1851 H 1 <1> 0.0289 171 H171 2.9108 6.6944 -5.8001 H 1 <1> 0.0266 172 H172 1.1848 6.2869 -5.4842 H 1 <1> 0.0266 173 H173 1.3233 4.4292 -7.1232 H 1 <1> 0.0265 174 H174 3.0493 4.8366 -7.4392 H 1 <1> 0.0265 175 H175 3.5863 4.4111 -5.0544 H 1 <1> 0.0265 176 H176 1.8603 4.0036 -4.7384 H 1 <1> 0.0265 177 H177 1.9988 2.1459 -6.3775 H 1 <1> 0.0265 178 H178 3.7248 2.5533 -6.6933 H 1 <1> 0.0265 179 H179 4.2616 2.1278 -4.3083 H 1 <1> 0.0265 180 H180 2.5356 1.7203 -3.9926 H 1 <1> 0.0265 181 H181 2.6743 -0.1375 -5.6316 H 1 <1> 0.0265 182 H182 4.4004 0.2700 -5.9474 H 1 <1> 0.0265 183 H183 4.9371 -0.1555 -3.5624 H 1 <1> 0.0265 184 H184 3.2111 -0.5630 -3.2467 H 1 <1> 0.0265 185 H185 3.3498 -2.4208 -4.8857 H 1 <1> 0.0265 186 H186 5.0758 -2.0133 -5.2015 H 1 <1> 0.0265 187 H187 5.6126 -2.4388 -2.8167 H 1 <1> 0.0263 188 H188 3.8866 -2.8463 -2.5009 H 1 <1> 0.0263 189 H189 5.2450 -4.8807 -2.8386 H 1 <1> 0.0230 190 H190 4.0256 -4.7045 -4.1385 H 1 <1> 0.0230 191 H191 5.7516 -4.2971 -4.4543 H 1 <1> 0.0230 192 H192 4.6372 11.7614 -8.3256 H 1 <1> 0.2126 193 H193 9.6419 10.0366 -10.6660 H 1 <1> 0.0584 194 H194 10.1153 11.5656 -9.8396 H 1 <1> 0.0584 195 H195 11.7510 9.9364 -9.7253 H 1 <1> 0.2095 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 80 1 5 4 5 1 6 5 81 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 82 1 11 8 9 1 12 9 83 1 13 9 4 1 14 9 10 1 15 10 11 1 16 11 12 2 17 11 13 1 18 13 14 1 19 14 84 1 20 14 15 1 21 15 16 1 22 16 17 2 23 16 18 1 24 18 19 1 25 19 20 1 26 20 21 1 27 21 22 1 28 22 23 1 29 23 24 1 30 24 25 1 31 25 26 1 32 26 27 1 33 27 28 1 34 28 29 1 35 29 30 1 36 14 31 1 37 31 32 1 38 32 33 1 39 33 34 1 40 34 35 1 41 35 36 1 42 36 37 1 43 37 38 1 44 38 39 1 45 39 40 1 46 40 41 1 47 8 42 1 48 42 43 1 49 43 44 2 50 43 45 1 51 45 46 1 52 46 85 1 53 46 47 1 54 47 48 1 55 48 49 2 56 48 50 1 57 50 51 1 58 51 86 1 59 51 52 1 60 51 53 1 61 53 54 1 62 54 55 1 63 55 56 1 64 56 57 1 65 57 58 1 66 58 59 1 67 59 60 1 68 60 61 1 69 61 62 1 70 62 63 1 71 46 64 1 72 64 65 1 73 65 66 1 74 66 67 1 75 67 68 1 76 68 69 1 77 69 70 1 78 70 71 1 79 71 72 1 80 72 73 1 81 73 74 1 82 7 75 1 83 5 76 1 84 76 77 1 85 1 78 1 86 1 79 1 87 7 87 1 88 13 88 1 89 13 89 1 90 18 90 1 91 18 91 1 92 19 92 1 93 19 93 1 94 20 94 1 95 20 95 1 96 21 96 1 97 21 97 1 98 22 98 1 99 22 99 1 100 23 100 1 101 23 101 1 102 24 102 1 103 24 103 1 104 25 104 1 105 25 105 1 106 26 106 1 107 26 107 1 108 27 108 1 109 27 109 1 110 28 110 1 111 28 111 1 112 29 112 1 113 29 113 1 114 30 114 1 115 30 115 1 116 30 116 1 117 31 117 1 118 31 118 1 119 32 119 1 120 32 120 1 121 33 121 1 122 33 122 1 123 34 123 1 124 34 124 1 125 35 125 1 126 35 126 1 127 36 127 1 128 36 128 1 129 37 129 1 130 37 130 1 131 38 131 1 132 38 132 1 133 39 133 1 134 39 134 1 135 40 135 1 136 40 136 1 137 41 137 1 138 41 138 1 139 41 139 1 140 42 140 1 141 45 141 1 142 45 142 1 143 50 143 1 144 50 144 1 145 52 145 1 146 53 146 1 147 53 147 1 148 54 148 1 149 54 149 1 150 55 150 1 151 55 151 1 152 56 152 1 153 56 153 1 154 57 154 1 155 57 155 1 156 58 156 1 157 58 157 1 158 59 158 1 159 59 159 1 160 60 160 1 161 60 161 1 162 61 162 1 163 61 163 1 164 62 164 1 165 62 165 1 166 63 166 1 167 63 167 1 168 63 168 1 169 64 169 1 170 64 170 1 171 65 171 1 172 65 172 1 173 66 173 1 174 66 174 1 175 67 175 1 176 67 176 1 177 68 177 1 178 68 178 1 179 69 179 1 180 69 180 1 181 70 181 1 182 70 182 1 183 71 183 1 184 71 184 1 185 72 185 1 186 72 186 1 187 73 187 1 188 73 188 1 189 74 189 1 190 74 190 1 191 74 191 1 192 75 192 1 193 76 193 1 194 76 194 1 195 77 195 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 86 92 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:32 2004 @MOLECULE 86 92 1 150 156 1 0 0 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-0.1957 2.4102 H 1 <1> 0.0255 150 H150 12.4892 0.2181 3.5441 H 1 <1> 0.0255 @BOND 1 1 2 1 2 2 78 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 79 1 7 5 6 1 8 6 7 1 9 7 80 1 10 7 8 1 11 8 4 1 12 7 9 1 13 5 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 13 14 1 18 14 15 1 19 15 16 1 20 16 17 1 21 17 18 1 22 18 81 1 23 18 19 1 24 19 20 1 25 20 21 1 26 21 82 1 27 21 22 1 28 22 23 1 29 23 83 1 30 23 24 1 31 24 20 1 32 23 25 1 33 21 26 1 34 26 27 1 35 27 28 1 36 28 84 1 37 28 29 1 38 29 1 1 39 29 30 2 40 28 31 1 41 31 32 1 42 32 33 1 43 33 34 ar 44 34 35 ar 45 35 36 ar 46 36 37 ar 47 37 38 ar 48 38 33 ar 49 36 39 1 50 26 40 2 51 19 41 2 52 18 42 1 53 42 85 1 54 42 43 1 55 42 44 1 56 16 45 2 57 15 46 1 58 46 47 1 59 47 48 2 60 47 49 1 61 49 50 ar 62 50 51 ar 63 51 52 ar 64 52 53 ar 65 53 54 ar 66 54 49 ar 67 52 55 ar 68 55 56 ar 69 56 57 ar 70 57 58 ar 71 58 59 ar 72 59 60 ar 73 60 55 ar 74 58 61 ar 75 61 62 ar 76 62 63 ar 77 63 64 ar 78 64 65 ar 79 65 66 ar 80 66 61 ar 81 64 67 1 82 67 68 1 83 68 69 1 84 69 70 1 85 70 71 1 86 71 72 1 87 10 73 2 88 3 74 2 89 2 75 1 90 75 86 1 91 75 76 1 92 75 77 1 93 1 87 1 94 6 88 1 95 6 89 1 96 8 90 1 97 8 91 1 98 9 92 1 99 9 93 1 100 9 94 1 101 11 95 1 102 12 96 1 103 12 97 1 104 13 98 1 105 13 99 1 106 14 100 1 107 14 101 1 108 15 102 1 109 17 103 1 110 22 104 1 111 22 105 1 112 24 106 1 113 24 107 1 114 25 108 1 115 27 109 1 116 31 110 1 117 31 111 1 118 32 112 1 119 32 113 1 120 34 114 1 121 35 115 1 122 37 116 1 123 38 117 1 124 39 118 1 125 43 119 1 126 44 120 1 127 44 121 1 128 44 122 1 129 46 123 1 130 50 124 1 131 51 125 1 132 53 126 1 133 54 127 1 134 56 128 1 135 57 129 1 136 59 130 1 137 60 131 1 138 62 132 1 139 63 133 1 140 65 134 1 141 66 135 1 142 68 136 1 143 68 137 1 144 69 138 1 145 69 139 1 146 70 140 1 147 70 141 1 148 71 142 1 149 71 143 1 150 72 144 1 151 72 145 1 152 72 146 1 153 76 147 1 154 77 148 1 155 77 149 1 156 77 150 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 66 69 1 # Creating user name: jfpei # Creation time: 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1 <1> 0.0615 20 C20 -0.4312 -3.7628 -0.7138 C.3 1 <1> 0.0024 21 C21 -1.3996 -3.5477 0.4639 C.3 1 <1> 0.0733 22 C22 -1.4432 -2.0689 0.8915 C.3 1 <1> 0.0274 23 O23 -2.7109 -3.9903 0.1042 O.3 1 <1> -0.3766 24 C24 -3.1837 -5.0248 0.9710 C.3 1 <1> 0.0372 25 C25 -0.9840 -4.4193 1.6455 C.3 1 <1> -0.0356 26 C26 1.6460 -3.7454 0.6943 C.3 1 <1> -0.0385 27 C27 -0.6451 2.3731 1.2383 C.3 1 <1> -0.0576 28 O28 -0.1529 2.9316 -1.1880 O.3 1 <1> -0.3421 29 C29 -0.9087 1.7971 -1.6196 C.3 1 <1> 0.1909 30 O30 -0.3737 1.2933 -2.8464 O.3 1 <1> -0.3454 31 C31 -1.0390 0.0935 -3.2499 C.3 1 <1> 0.0642 32 C32 -2.5362 0.3419 -3.5113 C.3 1 <1> 0.0191 33 C33 -3.2178 0.9924 -2.2933 C.3 1 <1> 0.0129 34 C34 -2.3946 2.1778 -1.7563 C.3 1 <1> 0.1483 35 O35 -2.9016 2.5598 -0.4749 O.3 1 <1> -0.3813 36 N36 -4.5689 1.4438 -2.6564 N.4 1 <1> 0.2390 37 C37 -5.5259 0.3493 -2.4395 C.3 1 <1> -0.0265 38 C38 -6.5426 0.3297 -3.5773 C.3 1 <1> -0.0218 39 C39 -6.2505 0.5624 -1.1135 C.3 1 <1> -0.0218 40 C40 -4.5894 1.8393 -4.0720 C.3 1 <1> -0.0425 41 C41 -0.3783 -0.4715 -4.5040 C.3 1 <1> -0.0384 42 C42 2.7042 3.9892 0.7519 C.3 1 <1> -0.0166 43 C43 4.2210 4.0555 0.4939 C.3 1 <1> -0.0145 44 C44 4.9268 2.9397 1.2591 C.3 1 <1> -0.0600 45 C45 1.2495 4.9711 -1.0275 C.3 1 <1> -0.0333 46 C46 4.7408 1.5531 -1.9896 C.3 1 <1> -0.0576 47 O47 5.4505 2.8929 1.1347 O.3 1 <1> -0.3885 48 O48 5.1469 0.1468 -0.8174 O.3 1 <1> -0.3840 49 C49 7.3305 0.0618 0.0920 C.3 1 <1> -0.0315 50 C50 4.5610 1.5909 2.1124 C.3 1 <1> -0.0305 51 C51 3.8586 2.2785 0.9451 C.3 1 <1> -0.0631 52 H52 6.1391 0.2518 2.3285 H 1 <1> 0.0580 53 H53 7.1223 2.5131 0.0269 H 1 <1> 0.0626 54 H54 6.1850 3.0691 -1.9687 H 1 <1> 0.0349 55 H55 4.7694 4.7652 -1.4628 H 1 <1> 0.0602 56 H56 1.5022 1.7217 -1.1402 H 1 <1> 0.0629 57 H57 1.4029 2.6800 1.5645 H 1 <1> 0.0349 58 H58 1.4842 0.1938 0.1096 H 1 <1> 0.0609 59 H59 2.6256 1.2067 2.4799 H 1 <1> 0.0433 60 H60 0.4837 -1.9485 1.8769 H 1 <1> 0.0911 61 H61 1.5653 -3.1745 -1.3179 H 1 <1> 0.0595 62 H62 -0.7866 1.0578 -0.8308 H 1 <1> 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-1.3166 1.7959 0.5857 H 1 <1> 0.0234 86 H86 -0.8234 2.1058 2.2903 H 1 <1> 0.0234 87 H87 -2.6489 1.0157 -4.3734 H 1 <1> 0.0346 88 H88 -3.0343 -0.6170 -3.7171 H 1 <1> 0.0346 89 H89 -3.8181 2.7941 -0.5622 H 1 <1> 0.2103 90 H90 -4.8263 2.2399 -2.0943 H 1 <1> 0.2037 91 H91 -4.9917 -0.6114 -2.3994 H 1 <1> 0.0846 92 H92 -7.2544 -0.4915 -3.4074 H 1 <1> 0.0284 93 H93 -7.0936 1.2813 -3.6044 H 1 <1> 0.0284 94 H94 -6.0293 0.1661 -4.5363 H 1 <1> 0.0284 95 H95 -6.9641 -0.2603 -0.9591 H 1 <1> 0.0284 96 H96 -5.5254 0.5675 -0.2864 H 1 <1> 0.0284 97 H97 -6.8009 1.5145 -1.1356 H 1 <1> 0.0284 98 H98 -3.8711 2.6581 -4.2255 H 1 <1> 0.0778 99 H99 -4.3008 0.9865 -4.7040 H 1 <1> 0.0778 100 H100 -5.5949 2.1883 -4.3494 H 1 <1> 0.0778 101 H101 -0.9014 -1.3927 -4.8003 H 1 <1> 0.0255 102 H102 -0.4453 0.2581 -5.3244 H 1 <1> 0.0255 103 H103 0.6759 -0.7087 -4.2982 H 1 <1> 0.0255 104 H104 2.3567 4.9411 1.1797 H 1 <1> 0.0297 105 H105 2.4792 3.1632 1.4426 H 1 <1> 0.0297 106 H106 4.7927 3.1052 2.3383 H 1 <1> 0.0233 107 H107 4.4915 1.9663 0.9892 H 1 <1> 0.0233 108 H108 6.0019 2.9472 1.0265 H 1 <1> 0.0233 109 H109 0.4437 5.1264 -0.2950 H 1 <1> 0.0258 110 H110 1.8985 5.8591 -1.0397 H 1 <1> 0.0258 111 H111 0.8049 4.8178 -2.0218 H 1 <1> 0.0258 112 H112 5.4838 0.7614 -2.1660 H 1 <1> 0.0234 113 H113 3.9314 1.1513 -1.3624 H 1 <1> 0.0234 114 H114 4.3359 1.8861 -2.9566 H 1 <1> 0.0234 115 H115 5.8539 2.5911 1.9401 H 1 <1> 0.2099 116 H116 5.0847 -0.7920 -0.6858 H 1 <1> 0.2104 117 H117 7.2290 -1.0246 0.2314 H 1 <1> 0.0259 118 H118 7.7460 0.2573 -0.9075 H 1 <1> 0.0259 119 H119 8.0058 0.4603 0.8634 H 1 <1> 0.0259 120 H120 3.8038 1.2599 2.8384 H 1 <1> 0.0285 121 H121 5.2475 2.3075 2.5869 H 1 <1> 0.0285 122 H122 3.2965 3.1443 1.3252 H 1 <1> 0.0230 123 H123 4.6018 2.6273 0.2130 H 1 <1> 0.0230 124 H124 3.1581 1.5797 0.4646 H 1 <1> 0.0230 @BOND 1 1 2 1 2 2 52 1 3 2 3 1 4 3 4 1 5 4 53 1 6 4 5 1 7 5 54 1 8 5 6 1 9 6 55 1 10 6 7 1 11 7 8 1 12 8 9 1 13 9 56 1 14 9 10 1 15 10 57 1 16 10 11 1 17 11 58 1 18 11 12 1 19 12 59 1 20 12 13 1 21 13 1 1 22 13 14 2 23 12 15 1 24 11 16 1 25 16 17 1 26 17 60 1 27 17 18 1 28 18 19 1 29 19 61 1 30 19 20 1 31 20 21 1 32 21 22 1 33 22 17 1 34 21 23 1 35 23 24 1 36 21 25 1 37 19 26 1 38 10 27 1 39 9 28 1 40 28 29 1 41 29 62 1 42 29 30 1 43 30 31 1 44 31 63 1 45 31 32 1 46 32 33 1 47 33 64 1 48 33 34 1 49 34 65 1 50 34 29 1 51 34 35 1 52 33 36 1 53 36 37 1 54 37 38 1 55 37 39 1 56 36 40 1 57 31 41 1 58 8 42 1 59 42 43 1 60 43 66 1 61 43 6 1 62 43 44 1 63 8 45 1 64 5 46 1 65 4 47 1 66 3 48 1 67 3 49 1 68 2 50 1 69 50 51 1 70 1 67 1 71 15 68 1 72 15 69 1 73 15 70 1 74 20 71 1 75 20 72 1 76 22 73 1 77 22 74 1 78 24 75 1 79 24 76 1 80 24 77 1 81 25 78 1 82 25 79 1 83 25 80 1 84 26 81 1 85 26 82 1 86 26 83 1 87 27 84 1 88 27 85 1 89 27 86 1 90 32 87 1 91 32 88 1 92 35 89 1 93 36 90 1 94 37 91 1 95 38 92 1 96 38 93 1 97 38 94 1 98 39 95 1 99 39 96 1 100 39 97 1 101 40 98 1 102 40 99 1 103 40 100 1 104 41 101 1 105 41 102 1 106 41 103 1 107 42 104 1 108 42 105 1 109 44 106 1 110 44 107 1 111 44 108 1 112 45 109 1 113 45 110 1 114 45 111 1 115 46 112 1 116 46 113 1 117 46 114 1 118 47 115 1 119 48 116 1 120 49 117 1 121 49 118 1 122 49 119 1 123 50 120 1 124 50 121 1 125 51 122 1 126 51 123 1 127 51 124 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 88 94 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:33 2004 @MOLECULE 88 94 1 158 164 1 0 0 SMALL GASTEIGER @ATOM 1 N1 6.7631 4.7695 4.9221 N.am 1 <1> -0.2827 2 C2 6.1752 4.8522 3.5773 C.3 1 <1> 0.1408 3 C3 7.2603 4.3807 2.6393 C.2 1 <1> 0.2240 4 N4 7.4139 3.6553 1.5349 N.am 1 <1> -0.2682 5 C5 6.6018 2.8018 0.6556 C.3 1 <1> 0.1201 6 C6 7.3733 2.7458 -0.6760 C.3 1 <1> 0.0076 7 C7 8.8512 2.9020 -0.2722 C.3 1 <1> 0.0776 8 C8 8.7974 3.7053 1.0406 C.3 1 <1> 0.0562 9 O9 9.5830 3.6109 -1.2756 O.3 1 <1> -0.3897 10 C10 7.4680 1.5969 0.4016 C.2 1 <1> 0.2192 11 N11 7.3596 0.2836 0.2225 N.am 1 <1> -0.2849 12 C12 7.1304 -1.1333 0.5381 C.3 1 <1> 0.1152 13 C13 5.7972 -1.8059 0.7611 C.2 1 <1> 0.2189 14 N14 5.4937 -2.6711 1.7257 N.am 1 <1> -0.2849 15 C15 6.0746 -3.1663 2.9817 C.3 1 <1> 0.1151 16 C16 4.9236 -3.2674 3.9536 C.2 1 <1> 0.2216 17 N17 4.6617 -3.1873 5.2561 N.am 1 <1> -0.2652 18 C18 3.7039 -2.4798 6.1171 C.3 1 <1> 0.1230 19 C19 3.7894 -3.1875 7.4822 C.3 1 <1> 0.0246 20 C20 5.2382 -3.7040 7.5582 C.3 1 <1> -0.0014 21 C21 5.6420 -3.9029 6.0854 C.3 1 <1> 0.0729 22 N22 5.3324 -4.9553 8.3239 N.4 1 <1> 0.2222 23 C23 4.5379 -1.7106 7.1128 C.2 1 <1> 0.2186 24 N24 4.4243 -0.8851 8.1494 N.am 1 <1> -0.2973 25 C25 5.2820 0.2759 8.4275 C.3 1 <1> 0.0263 26 C26 4.6431 1.6397 8.1059 C.3 1 <1> -0.0306 27 C27 5.6676 2.7632 7.8614 C.3 1 <1> -0.0188 28 C28 5.2308 3.8921 6.9093 C.3 1 <1> 0.1149 29 C29 6.4323 4.4188 6.1616 C.2 1 <1> 0.2189 30 O30 7.3864 4.5673 6.9235 O.2 1 <1> -0.3360 31 N31 4.2279 3.3893 5.9595 N.am 1 <1> -0.2839 32 C32 3.0264 3.9564 5.8988 C.2 1 <1> 0.2242 33 O33 2.7668 4.9250 6.6111 O.2 1 <1> -0.3345 34 C34 2.0018 3.4221 4.9741 C.ar 1 <1> 0.0405 35 C35 2.2829 2.2941 4.1941 C.ar 1 <1> -0.0453 36 C36 1.3136 1.7886 3.3194 C.ar 1 <1> -0.0504 37 C37 0.0632 2.4112 3.2248 C.ar 1 <1> -0.0142 38 C38 -0.2179 3.5392 4.0049 C.ar 1 <1> -0.0504 39 C39 0.7514 4.0447 4.8795 C.ar 1 <1> -0.0453 40 C40 -0.9614 1.8768 2.3001 C.ar 1 <1> -0.0142 41 C41 -1.7319 2.7535 1.5269 C.ar 1 <1> -0.0506 42 C42 -2.7012 2.2480 0.6523 C.ar 1 <1> -0.0506 43 C43 -2.8999 0.8659 0.5508 C.ar 1 <1> -0.0142 44 C44 -2.1294 -0.0107 1.3240 C.ar 1 <1> -0.0506 45 C45 -1.1602 0.4947 2.1987 C.ar 1 <1> -0.0506 46 C46 -3.9246 0.3316 -0.3739 C.ar 1 <1> -0.0141 47 C47 -4.7501 -0.7242 0.0307 C.ar 1 <1> -0.0491 48 C48 -5.7194 -1.2297 -0.8440 C.ar 1 <1> -0.0320 49 C49 -5.8631 -0.6793 -2.1232 C.ar 1 <1> 0.0641 50 C50 -5.0375 0.3765 -2.5278 C.ar 1 <1> -0.0320 51 C51 -4.0683 0.8820 -1.6531 C.ar 1 <1> -0.0491 52 O52 -6.8116 -1.1739 -2.9791 O.3 1 <1> -0.3618 53 C53 -7.6606 -2.2232 -2.5066 C.3 1 <1> 0.0423 54 C54 -8.6044 -2.6581 -3.6267 C.3 1 <1> -0.0321 55 C55 -9.5450 -3.7445 -3.1072 C.3 1 <1> -0.0515 56 C56 -10.4554 -4.2147 -4.2406 C.3 1 <1> -0.0558 57 C57 -11.4281 -5.2639 -3.7098 C.3 1 <1> -0.0653 58 O58 5.7294 -1.9183 6.8891 O.2 1 <1> -0.3360 59 O59 3.8835 -3.5008 3.3399 O.2 1 <1> -0.3358 60 C60 7.1096 -2.1708 3.5036 C.3 1 <1> -0.0204 61 C61 6.5226 -0.7605 3.4690 C.3 1 <1> -0.0456 62 C62 7.6568 0.2634 3.4672 C.3 1 <1> -0.0126 63 C63 7.1106 1.6292 3.8809 C.3 1 <1> -0.0354 64 N64 8.1301 2.3501 4.6566 N.4 1 <1> 0.2185 65 O65 4.8986 -1.5252 -0.0305 O.2 1 <1> -0.3360 66 C66 7.9817 -1.4444 1.7682 C.3 1 <1> -0.0161 67 C67 9.2838 -0.6475 1.7014 C.3 1 <1> -0.0227 68 C68 10.4385 -1.5896 1.4580 C.ar 1 <1> -0.0402 69 C69 10.2056 -2.8540 0.9040 C.ar 1 <1> -0.0495 70 C70 11.2762 -3.7274 0.6784 C.ar 1 <1> -0.0282 71 C71 12.5798 -3.3364 1.0068 C.ar 1 <1> 0.0649 72 C72 12.8127 -2.0719 1.5608 C.ar 1 <1> -0.0282 73 C73 11.7421 -1.1985 1.7864 C.ar 1 <1> -0.0495 74 O74 13.6275 -4.1911 0.7860 O.3 1 <1> -0.3750 75 O75 8.6493 1.9312 0.3256 O.2 1 <1> -0.3360 76 O76 8.3520 4.8025 3.0175 O.2 1 <1> -0.3357 77 C77 5.8089 6.3012 3.2597 C.3 1 <1> 0.0846 78 O78 4.8548 6.7721 4.2152 O.3 1 <1> -0.3892 79 C79 5.2073 6.3787 1.8595 C.3 1 <1> -0.0362 80 H80 5.3148 4.1897 3.5092 H 1 <1> 0.0690 81 H81 5.5148 2.7686 0.6892 H 1 <1> 0.0667 82 H82 9.3161 1.9310 -0.1152 H 1 <1> 0.0614 83 H83 7.6380 -1.7062 -0.2352 H 1 <1> 0.0664 84 H84 6.5132 -4.1494 2.8242 H 1 <1> 0.0664 85 H85 2.7571 -2.0927 5.7461 H 1 <1> 0.0668 86 H86 5.8929 -2.9981 8.0649 H 1 <1> 0.0871 87 H87 4.7624 4.6953 7.4743 H 1 <1> 0.0663 88 H88 6.7030 6.9196 3.3050 H 1 <1> 0.0620 89 H89 7.7153 5.0740 4.8969 H 1 <1> 0.1798 90 H90 7.2192 1.7810 -1.1813 H 1 <1> 0.0319 91 H91 7.0737 3.5694 -1.3407 H 1 <1> 0.0319 92 H92 9.4683 3.2584 1.7890 H 1 <1> 0.0542 93 H93 9.0821 4.7522 0.8592 H 1 <1> 0.0542 94 H94 9.5989 3.0921 -2.0713 H 1 <1> 0.2099 95 H95 7.5675 0.2183 -0.7535 H 1 <1> 0.1797 96 H96 4.6152 -3.1125 1.5428 H 1 <1> 0.1797 97 H97 3.5951 -2.4835 8.3047 H 1 <1> 0.0349 98 H98 3.0841 -4.0300 7.5350 H 1 <1> 0.0349 99 H99 6.6444 -3.4874 5.9053 H 1 <1> 0.0573 100 H100 5.6271 -4.9719 5.8268 H 1 <1> 0.0573 101 H101 5.0599 -4.7776 9.2779 H 1 <1> 0.1997 102 H102 4.7144 -5.6470 7.9295 H 1 <1> 0.1997 103 H103 6.2812 -5.2952 8.3116 H 1 <1> 0.1997 104 H104 3.6876 -1.0714 8.7995 H 1 <1> 0.1788 105 H105 5.5376 0.2732 9.4974 H 1 <1> 0.0514 106 H106 6.1968 0.1872 7.8232 H 1 <1> 0.0514 107 H107 4.0320 1.5384 7.1969 H 1 <1> 0.0285 108 H108 4.0089 1.9415 8.9524 H 1 <1> 0.0285 109 H109 5.9017 3.2288 8.8301 H 1 <1> 0.0294 110 H110 6.5746 2.3113 7.4335 H 1 <1> 0.0294 111 H111 4.4490 2.6209 5.3590 H 1 <1> 0.1794 112 H112 3.2511 1.8120 4.2674 H 1 <1> 0.0641 113 H113 1.5313 0.9152 2.7154 H 1 <1> 0.0638 114 H114 -1.1861 4.0212 3.9317 H 1 <1> 0.0638 115 H115 0.5338 4.9182 5.4834 H 1 <1> 0.0641 116 H116 -1.5780 3.8236 1.6054 H 1 <1> 0.0638 117 H117 -3.2979 2.9268 0.0537 H 1 <1> 0.0638 118 H118 -2.2833 -1.0808 1.2454 H 1 <1> 0.0638 119 H119 -0.5637 -0.1841 2.7975 H 1 <1> 0.0638 120 H120 -4.6388 -1.1503 1.0212 H 1 <1> 0.0639 121 H121 -6.3586 -2.0472 -0.5308 H 1 <1> 0.0655 122 H122 -5.1487 0.8026 -3.5183 H 1 <1> 0.0655 123 H123 -3.4291 1.6996 -1.9663 H 1 <1> 0.0639 124 H124 -7.0515 -3.0860 -2.1992 H 1 <1> 0.0526 125 H125 -8.2589 -1.8645 -1.6561 H 1 <1> 0.0526 126 H126 -9.2038 -1.7996 -3.9638 H 1 <1> 0.0284 127 H127 -8.0231 -3.0631 -4.4681 H 1 <1> 0.0284 128 H128 -8.9597 -4.6012 -2.7420 H 1 <1> 0.0266 129 H129 -10.1673 -3.3417 -2.2945 H 1 <1> 0.0266 130 H130 -11.0300 -3.3637 -4.6349 H 1 <1> 0.0263 131 H131 -9.8511 -4.6631 -5.0429 H 1 <1> 0.0263 132 H132 -12.0793 -5.5968 -4.5315 H 1 <1> 0.0230 133 H133 -10.8712 -6.1292 -3.3212 H 1 <1> 0.0230 134 H134 -12.0502 -4.8298 -2.9132 H 1 <1> 0.0230 135 H135 7.3766 -2.4199 4.5412 H 1 <1> 0.0293 136 H136 8.0072 -2.1985 2.8684 H 1 <1> 0.0293 137 H137 5.9224 -0.6285 2.5567 H 1 <1> 0.0268 138 H138 5.8955 -0.5956 4.3575 H 1 <1> 0.0268 139 H139 8.4348 -0.0405 4.1829 H 1 <1> 0.0317 140 H140 8.0862 0.3426 2.4576 H 1 <1> 0.0317 141 H141 6.8619 2.2182 2.9858 H 1 <1> 0.0813 142 H142 6.2144 1.4990 4.5052 H 1 <1> 0.0813 143 H143 7.7627 3.2494 4.9257 H 1 <1> 0.1994 144 H144 8.3624 1.8286 5.4873 H 1 <1> 0.1994 145 H145 8.9558 2.4876 4.0950 H 1 <1> 0.1994 146 H146 7.4368 -1.1602 2.6805 H 1 <1> 0.0297 147 H147 8.2220 -2.5175 1.7938 H 1 <1> 0.0297 148 H148 9.2356 0.0774 0.8755 H 1 <1> 0.0319 149 H149 9.4483 -0.1212 2.6532 H 1 <1> 0.0319 150 H150 9.1963 -3.1568 0.6497 H 1 <1> 0.0659 151 H151 11.0958 -4.7064 0.2494 H 1 <1> 0.0678 152 H152 13.8220 -1.7691 1.8151 H 1 <1> 0.0678 153 H153 11.9224 -0.2194 2.2153 H 1 <1> 0.0659 154 H154 13.2949 -4.9973 0.4093 H 1 <1> 0.1944 155 H155 4.6319 7.6729 4.0116 H 1 <1> 0.2099 156 H156 4.9466 7.4244 1.6391 H 1 <1> 0.0255 157 H157 5.9390 6.0278 1.1169 H 1 <1> 0.0255 158 H158 4.2965 5.7641 1.8080 H 1 <1> 0.0255 @BOND 1 1 2 1 2 2 80 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 81 1 7 5 6 1 8 6 7 1 9 7 82 1 10 7 8 1 11 8 4 1 12 7 9 1 13 5 10 1 14 10 11 1 15 11 12 1 16 12 83 1 17 12 13 1 18 13 14 1 19 14 15 1 20 15 84 1 21 15 16 1 22 16 17 1 23 17 18 1 24 18 85 1 25 18 19 1 26 19 20 1 27 20 86 1 28 20 21 1 29 21 17 1 30 20 22 1 31 18 23 1 32 23 24 1 33 24 25 1 34 25 26 1 35 26 27 1 36 27 28 1 37 28 87 1 38 28 29 1 39 29 1 1 40 29 30 2 41 28 31 1 42 31 32 1 43 32 33 2 44 32 34 1 45 34 35 ar 46 35 36 ar 47 36 37 ar 48 37 38 ar 49 38 39 ar 50 39 34 ar 51 37 40 ar 52 40 41 ar 53 41 42 ar 54 42 43 ar 55 43 44 ar 56 44 45 ar 57 45 40 ar 58 43 46 ar 59 46 47 ar 60 47 48 ar 61 48 49 ar 62 49 50 ar 63 50 51 ar 64 51 46 ar 65 49 52 1 66 52 53 1 67 53 54 1 68 54 55 1 69 55 56 1 70 56 57 1 71 23 58 2 72 16 59 2 73 15 60 1 74 60 61 1 75 61 62 1 76 62 63 1 77 63 64 1 78 13 65 2 79 12 66 1 80 66 67 1 81 67 68 1 82 68 69 ar 83 69 70 ar 84 70 71 ar 85 71 72 ar 86 72 73 ar 87 73 68 ar 88 71 74 1 89 10 75 2 90 3 76 2 91 2 77 1 92 77 88 1 93 77 78 1 94 77 79 1 95 1 89 1 96 6 90 1 97 6 91 1 98 8 92 1 99 8 93 1 100 9 94 1 101 11 95 1 102 14 96 1 103 19 97 1 104 19 98 1 105 21 99 1 106 21 100 1 107 22 101 1 108 22 102 1 109 22 103 1 110 24 104 1 111 25 105 1 112 25 106 1 113 26 107 1 114 26 108 1 115 27 109 1 116 27 110 1 117 31 111 1 118 35 112 1 119 36 113 1 120 38 114 1 121 39 115 1 122 41 116 1 123 42 117 1 124 44 118 1 125 45 119 1 126 47 120 1 127 48 121 1 128 50 122 1 129 51 123 1 130 53 124 1 131 53 125 1 132 54 126 1 133 54 127 1 134 55 128 1 135 55 129 1 136 56 130 1 137 56 131 1 138 57 132 1 139 57 133 1 140 57 134 1 141 60 135 1 142 60 136 1 143 61 137 1 144 61 138 1 145 62 139 1 146 62 140 1 147 63 141 1 148 63 142 1 149 64 143 1 150 64 144 1 151 64 145 1 152 66 146 1 153 66 147 1 154 67 148 1 155 67 149 1 156 69 150 1 157 70 151 1 158 72 152 1 159 73 153 1 160 74 154 1 161 78 155 1 162 79 156 1 163 79 157 1 164 79 158 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 43 46 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:33 2004 @MOLECULE 43 46 1 79 82 1 0 0 SMALL GASTEIGER @ATOM 1 F1 7.2556 -3.1335 -0.7903 F 1 <1> -0.2219 2 C2 6.5389 -1.9905 -0.8385 C.ar 1 <1> 0.1478 3 C3 7.1362 -0.8083 -1.2920 C.ar 1 <1> 0.1056 4 C4 6.3929 0.3770 -1.3420 C.ar 1 <1> -0.0202 5 C5 5.0524 0.3802 -0.9384 C.ar 1 <1> -0.0390 6 C6 4.4551 -0.8020 -0.4848 C.ar 1 <1> 0.0151 7 C7 5.1983 -1.9873 -0.4349 C.ar 1 <1> -0.0067 8 C8 3.0092 -0.7985 -0.0495 C.3 1 <1> 0.0165 9 N9 2.1567 -0.3092 -1.1425 N.4 1 <1> 0.2437 10 C10 1.3032 0.7102 -0.5155 C.3 1 <1> -0.0227 11 C11 1.4102 0.6193 1.0181 C.3 1 <1> 0.0409 12 C12 2.8395 0.0776 1.2056 C.3 1 <1> 0.0555 13 C13 2.9887 -0.7153 2.4820 C.2 1 <1> 0.0531 14 O14 2.2954 -1.7009 2.6724 O.co2 1 <1> -0.5459 15 O15 3.8692 -0.3420 3.3917 O.co2 1 <1> -0.5459 16 C16 1.2147 1.9598 1.6853 C.ar 1 <1> -0.0227 17 C17 0.1795 2.1365 2.6111 C.ar 1 <1> -0.0154 18 C18 -0.0018 3.3793 3.2297 C.ar 1 <1> 0.1051 19 C19 0.8522 4.4453 2.9225 C.ar 1 <1> 0.1049 20 C20 1.8874 4.2685 1.9968 C.ar 1 <1> -0.0187 21 C21 2.0687 3.0258 1.3782 C.ar 1 <1> -0.0421 22 O22 0.4602 5.5329 3.6576 O.3 1 <1> -0.3304 23 C23 -0.8670 5.2437 4.1048 C.3 1 <1> 0.1387 24 O24 -0.9157 3.8153 4.1525 O.3 1 <1> -0.3303 25 C25 1.3502 -1.3975 -1.7137 C.3 1 <1> -0.0080 26 C26 1.6138 -1.4923 -3.2158 C.3 1 <1> 0.0898 27 N27 0.7322 -2.5107 -3.8047 N.am 1 <1> -0.2089 28 S28 -0.7732 -1.7657 -4.2956 S.o2 1 <1> 0.0186 29 O29 -1.2069 -0.8546 -3.2823 O.2 1 <1> -0.2042 30 O30 -0.5766 -1.0565 -5.5217 O.2 1 <1> -0.2042 31 C31 -2.0304 -3.0459 -4.5339 C.3 1 <1> 0.0869 32 C32 -3.3610 -2.3909 -4.9016 C.3 1 <1> -0.0297 33 C33 -4.4311 -3.4691 -5.0667 C.3 1 <1> -0.0515 34 C34 -5.7529 -2.8173 -5.4702 C.3 1 <1> -0.0559 35 C35 -6.8305 -3.8901 -5.5993 C.3 1 <1> -0.0653 36 C36 1.3882 -3.1083 -4.9766 C.3 1 <1> 0.0500 37 C37 2.1908 -4.3336 -4.5415 C.3 1 <1> -0.0330 38 C38 1.2373 -5.4885 -4.2487 C.3 1 <1> -0.0633 39 O39 8.4480 -0.8114 -1.6870 O.3 1 <1> -0.3582 40 C40 9.0019 0.4090 -2.1855 C.3 1 <1> 0.0322 41 H41 2.7601 -1.8320 0.1821 H 1 <1> 0.0919 42 H42 0.6595 -0.0425 1.4450 H 1 <1> 0.0418 43 H43 3.5793 0.8738 1.2561 H 1 <1> 0.0412 44 H44 6.8554 1.2923 -1.6932 H 1 <1> 0.0706 45 H45 4.4769 1.2980 -0.9771 H 1 <1> 0.0688 46 H46 4.7358 -2.9026 -0.0838 H 1 <1> 0.0714 47 H47 2.7142 0.0935 -1.8794 H 1 <1> 0.2042 48 H48 1.6282 1.7118 -0.8335 H 1 <1> 0.0821 49 H49 0.2553 0.5459 -0.8068 H 1 <1> 0.0821 50 H50 -0.4817 1.3111 2.8490 H 1 <1> 0.0719 51 H51 2.5486 5.0939 1.7590 H 1 <1> 0.0716 52 H52 2.8703 2.8890 0.6614 H 1 <1> 0.0696 53 H53 -1.0485 5.6636 5.1051 H 1 <1> 0.0800 54 H54 -1.6162 5.6259 3.3959 H 1 <1> 0.0800 55 H55 1.6257 -2.3527 -1.2429 H 1 <1> 0.0836 56 H56 0.2814 -1.1942 -1.5520 H 1 <1> 0.0836 57 H57 1.4064 -0.5231 -3.6928 H 1 <1> 0.0603 58 H58 2.6601 -1.7815 -3.3934 H 1 <1> 0.0603 59 H59 -1.7275 -3.7189 -5.3495 H 1 <1> 0.0547 60 H60 -2.1605 -3.6186 -3.6039 H 1 <1> 0.0547 61 H61 -3.6707 -1.7014 -4.1025 H 1 <1> 0.0284 62 H62 -3.2578 -1.8436 -5.8501 H 1 <1> 0.0284 63 H63 -4.1290 -4.1773 -5.8523 H 1 <1> 0.0266 64 H64 -4.5731 -4.0025 -4.1153 H 1 <1> 0.0266 65 H65 -6.0616 -2.0933 -4.7018 H 1 <1> 0.0263 66 H66 -5.6380 -2.3097 -6.4393 H 1 <1> 0.0263 67 H67 -7.7780 -3.4128 -5.8898 H 1 <1> 0.0230 68 H68 -6.5443 -4.6181 -6.3727 H 1 <1> 0.0230 69 H69 -6.9680 -4.4016 -4.6353 H 1 <1> 0.0230 70 H70 0.6299 -3.4213 -5.7093 H 1 <1> 0.0550 71 H71 2.0725 -2.3784 -5.4336 H 1 <1> 0.0550 72 H72 2.8779 -4.6344 -5.3461 H 1 <1> 0.0284 73 H73 2.7601 -4.1020 -3.6293 H 1 <1> 0.0284 74 H74 1.8227 -6.3659 -3.9364 H 1 <1> 0.0230 75 H75 0.5489 -5.2100 -3.4373 H 1 <1> 0.0230 76 H76 0.6666 -5.7425 -5.1541 H 1 <1> 0.0230 77 H77 10.0543 0.2400 -2.4572 H 1 <1> 0.0491 78 H78 8.4492 0.7344 -3.0791 H 1 <1> 0.0491 79 H79 8.9528 1.1875 -1.4100 H 1 <1> 0.0491 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 41 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 42 1 14 11 12 1 15 12 43 1 16 12 8 1 17 12 13 1 18 13 14 1 19 13 15 1 20 11 16 1 21 16 17 ar 22 17 18 ar 23 18 19 ar 24 19 20 ar 25 20 21 ar 26 21 16 ar 27 19 22 1 28 22 23 1 29 23 24 1 30 24 18 1 31 9 25 1 32 25 26 1 33 26 27 1 34 27 28 1 35 28 29 2 36 28 30 2 37 28 31 1 38 31 32 1 39 32 33 1 40 33 34 1 41 34 35 1 42 27 36 1 43 36 37 1 44 37 38 1 45 3 39 1 46 39 40 1 47 4 44 1 48 5 45 1 49 7 46 1 50 9 47 1 51 10 48 1 52 10 49 1 53 17 50 1 54 20 51 1 55 21 52 1 56 23 53 1 57 23 54 1 58 25 55 1 59 25 56 1 60 26 57 1 61 26 58 1 62 31 59 1 63 31 60 1 64 32 61 1 65 32 62 1 66 33 63 1 67 33 64 1 68 34 65 1 69 34 66 1 70 35 67 1 71 35 68 1 72 35 69 1 73 36 70 1 74 36 71 1 75 37 72 1 76 37 73 1 77 38 74 1 78 38 75 1 79 38 76 1 80 40 77 1 81 40 78 1 82 40 79 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 34 38 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:33 2004 @MOLECULE 34 38 1 57 61 1 0 0 SMALL GASTEIGER @ATOM 1 F1 6.7636 -4.4830 2.2585 F 1 <1> -0.2275 2 C2 5.4444 -4.2008 2.2081 C.ar 1 <1> 0.1152 3 C3 4.9698 -2.9816 2.7064 C.ar 1 <1> -0.0222 4 C4 3.6018 -2.6889 2.6542 C.ar 1 <1> -0.0420 5 C5 2.7082 -3.6155 2.1038 C.ar 1 <1> 0.0112 6 C6 3.1827 -4.8348 1.6055 C.ar 1 <1> -0.0420 7 C7 4.5508 -5.1274 1.6577 C.ar 1 <1> -0.0222 8 C8 1.2620 -3.3061 2.0486 C.2 1 <1> 0.0717 9 N9 0.7975 -1.9874 1.9764 N.2 1 <1> -0.2660 10 C10 -0.5080 -1.7978 1.9306 C.2 1 <1> 0.0679 11 S11 -1.2113 -3.4212 1.9830 S.3 1 <1> -0.0796 12 C12 0.3368 -4.2753 2.0654 C.2 1 <1> 0.0086 13 C13 -1.2425 -0.4809 1.8508 C.3 1 <1> 0.0248 14 C14 -1.4925 -0.1309 0.4034 C.2 1 <1> -0.0118 15 C15 -0.6618 0.5423 -0.4043 C.2 1 <1> 0.0415 16 N16 -1.2073 0.6784 -1.6427 N.am 1 <1> -0.2122 17 C17 -2.4789 0.0581 -1.6612 C.ar 1 <1> 0.0796 18 C18 -2.6999 -0.4686 -0.3830 C.ar 1 <1> 0.0105 19 C19 -3.8917 -1.1474 -0.1021 C.ar 1 <1> -0.0251 20 C20 -4.8624 -1.2996 -1.0994 C.ar 1 <1> 0.0623 21 C21 -4.6414 -0.7729 -2.3776 C.ar 1 <1> -0.0321 22 C22 -3.4497 -0.0941 -2.6585 C.ar 1 <1> -0.0284 23 O23 -6.0286 -1.9639 -0.8245 O.3 1 <1> -0.3660 24 C24 -6.9910 -2.0933 -1.8742 C.3 1 <1> 0.0307 25 C25 -0.6362 1.2964 -2.6727 C.2 1 <1> 0.2527 26 O26 -1.1707 1.2682 -3.7801 O.2 1 <1> -0.3228 27 C27 0.6425 2.0180 -2.4863 C.ar 1 <1> 0.0479 28 C28 0.6389 3.3436 -2.0360 C.ar 1 <1> -0.0457 29 C29 1.8485 4.0262 -1.8597 C.ar 1 <1> -0.0567 30 C30 3.0615 3.3832 -2.1336 C.ar 1 <1> -0.0492 31 C31 3.0650 2.0576 -2.5839 C.ar 1 <1> -0.0567 32 C32 1.8555 1.3750 -2.7602 C.ar 1 <1> -0.0457 33 C33 4.5648 4.2316 -1.9145 C.3 1 <1> -0.0393 34 C34 0.6908 1.0753 0.0035 C.3 1 <1> -0.0233 35 H35 5.6616 -2.2642 3.1327 H 1 <1> 0.0679 36 H36 3.2344 -1.7448 3.0399 H 1 <1> 0.0662 37 H37 2.4908 -5.5523 1.1793 H 1 <1> 0.0662 38 H38 4.9182 -6.0715 1.2719 H 1 <1> 0.0679 39 H39 0.5010 -5.3506 2.1181 H 1 <1> 0.0811 40 H40 -2.2090 -0.5608 2.3698 H 1 <1> 0.0406 41 H41 -0.6352 0.3133 2.3093 H 1 <1> 0.0406 42 H42 -4.0629 -1.5551 0.8876 H 1 <1> 0.0650 43 H43 -5.3930 -0.8907 -3.1498 H 1 <1> 0.0645 44 H44 -3.2786 0.3137 -3.6482 H 1 <1> 0.0648 45 H45 -7.8626 -2.6468 -1.4948 H 1 <1> 0.0489 46 H46 -7.3172 -1.0976 -2.2089 H 1 <1> 0.0489 47 H47 -6.5539 -2.6479 -2.7176 H 1 <1> 0.0489 48 H48 -0.3004 3.8415 -1.8239 H 1 <1> 0.0634 49 H49 1.8458 5.0526 -1.5111 H 1 <1> 0.0627 50 H50 4.0042 1.5597 -2.7961 H 1 <1> 0.0627 51 H51 1.8582 0.3486 -3.1088 H 1 <1> 0.0634 52 H52 4.3524 5.2506 -1.5587 H 1 <1> 0.0278 53 H53 5.1828 3.7128 -1.1669 H 1 <1> 0.0278 54 H54 5.1046 4.2915 -2.8710 H 1 <1> 0.0278 55 H55 0.8731 0.8204 1.0579 H 1 <1> 0.0281 56 H56 1.4764 0.6186 -0.6163 H 1 <1> 0.0281 57 H57 0.7125 2.1692 -0.1094 H 1 <1> 0.0281 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 12 1 13 12 8 2 14 10 13 1 15 13 14 1 16 14 15 2 17 15 16 1 18 16 17 1 19 17 18 ar 20 18 14 1 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 22 17 ar 26 20 23 1 27 23 24 1 28 16 25 1 29 25 26 2 30 25 27 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 31 32 ar 36 32 27 ar 37 30 33 1 38 15 34 1 39 3 35 1 40 4 36 1 41 6 37 1 42 7 38 1 43 12 39 1 44 13 40 1 45 13 41 1 46 19 42 1 47 21 43 1 48 22 44 1 49 24 45 1 50 24 46 1 51 24 47 1 52 28 48 1 53 29 49 1 54 31 50 1 55 32 51 1 56 33 52 1 57 33 53 1 58 33 54 1 59 34 55 1 60 34 56 1 61 34 57 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 23 26 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:33 2004 @MOLECULE 23 26 1 49 52 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -3.5567 -2.1881 1.2810 N.4 1 <1> 0.2331 2 C2 -2.1208 -2.4006 1.0489 C.3 1 <1> -0.0213 3 C3 -1.6718 -1.6291 -0.2060 C.3 1 <1> -0.0086 4 C4 -0.1558 -1.7666 -0.4392 C.3 1 <1> -0.0342 5 C5 0.6464 -1.3369 0.8032 C.3 1 <1> 0.0222 6 C6 0.1974 -2.1084 2.0581 C.3 1 <1> -0.0342 7 C7 -1.3187 -1.9710 2.2913 C.3 1 <1> -0.0086 8 C8 2.0838 -1.7125 0.5331 C.ar 1 <1> -0.0297 9 C9 3.2128 -1.2027 1.1854 C.ar 1 <1> -0.0210 10 C10 4.4901 -1.6484 0.8253 C.ar 1 <1> -0.0543 11 C11 4.6385 -2.6038 -0.1872 C.ar 1 <1> -0.0612 12 C12 3.5096 -3.1136 -0.8395 C.ar 1 <1> -0.0614 13 C13 2.2322 -2.6680 -0.4794 C.ar 1 <1> -0.0572 14 C14 3.2447 -0.1948 2.2687 C.2 1 <1> -0.0537 15 C15 2.3357 0.7551 2.5274 C.2 1 <1> -0.0537 16 C16 1.0802 1.0256 1.7919 C.ar 1 <1> -0.0210 17 C17 0.3282 0.1213 1.0324 C.ar 1 <1> -0.0297 18 C18 -0.8446 0.5465 0.3970 C.ar 1 <1> -0.0572 19 C19 -1.2654 1.8760 0.5210 C.ar 1 <1> -0.0614 20 C20 -0.5133 2.7803 1.2804 C.ar 1 <1> -0.0612 21 C21 0.6594 2.3551 1.9159 C.ar 1 <1> -0.0543 22 C22 -3.9412 -2.7964 2.5628 C.3 1 <1> -0.0431 23 C23 -4.3262 -2.8094 0.1934 C.3 1 <1> -0.0431 24 H24 -3.7583 -1.2006 1.2967 H 1 <1> 0.2030 25 H25 -1.9379 -3.4734 0.8889 H 1 <1> 0.0851 26 H26 -2.1959 -2.0292 -1.0864 H 1 <1> 0.0320 27 H27 -1.9083 -0.5621 -0.0815 H 1 <1> 0.0320 28 H28 0.0847 -2.8167 -0.6613 H 1 <1> 0.0279 29 H29 0.1423 -1.1270 -1.2830 H 1 <1> 0.0279 30 H30 0.4340 -3.1754 1.9337 H 1 <1> 0.0279 31 H31 0.7215 -1.7083 2.9385 H 1 <1> 0.0279 32 H32 -1.6168 -2.6107 3.1350 H 1 <1> 0.0320 33 H33 -1.5593 -0.9209 2.5135 H 1 <1> 0.0320 34 H34 5.3643 -1.2537 1.3304 H 1 <1> 0.0624 35 H35 5.6276 -2.9488 -0.4661 H 1 <1> 0.0618 36 H36 3.6245 -3.8534 -1.6234 H 1 <1> 0.0618 37 H37 1.3581 -3.0628 -0.9845 H 1 <1> 0.0621 38 H38 4.1072 -0.2292 2.9327 H 1 <1> 0.0624 39 H39 2.5450 1.4031 3.3772 H 1 <1> 0.0624 40 H40 -1.4269 -0.1537 -0.1910 H 1 <1> 0.0621 41 H41 -2.1735 2.2052 0.0291 H 1 <1> 0.0618 42 H42 -0.8390 3.8098 1.3763 H 1 <1> 0.0618 43 H43 1.2416 3.0553 2.5040 H 1 <1> 0.0624 44 H44 -5.0163 -2.6329 2.7286 H 1 <1> 0.0777 45 H45 -3.7429 -3.8781 2.5391 H 1 <1> 0.0777 46 H46 -3.3772 -2.3296 3.3837 H 1 <1> 0.0777 47 H47 -4.0326 -2.3489 -0.7614 H 1 <1> 0.0777 48 H48 -4.1129 -3.8877 0.1515 H 1 <1> 0.0777 49 H49 -5.4020 -2.6459 0.3541 H 1 <1> 0.0777 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 2 1 8 5 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 8 ar 15 9 14 1 16 14 15 2 17 15 16 1 18 16 17 ar 19 17 5 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 16 ar 25 1 22 1 26 1 23 1 27 1 24 1 28 2 25 1 29 3 26 1 30 3 27 1 31 4 28 1 32 4 29 1 33 6 30 1 34 6 31 1 35 7 32 1 36 7 33 1 37 10 34 1 38 11 35 1 39 12 36 1 40 13 37 1 41 14 38 1 42 15 39 1 43 18 40 1 44 19 41 1 45 20 42 1 46 21 43 1 47 22 44 1 48 22 45 1 49 22 46 1 50 23 47 1 51 23 48 1 52 23 49 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 63 66 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:33 2004 @MOLECULE 63 66 1 116 119 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.3264 2.0664 0.4482 N.am 1 <1> -0.1809 2 C2 -0.9044 2.3747 0.2390 C.3 1 <1> 0.1054 3 C3 -0.7361 3.7526 0.9059 C.3 1 <1> 0.1226 4 O4 -2.0391 4.0660 1.4048 O.3 1 <1> -0.2900 5 C5 -2.8985 3.0668 1.1121 C.2 1 <1> 0.3549 6 O6 -4.0778 3.0802 1.4243 O.2 1 <1> -0.2912 7 C7 0.6204 4.4276 0.6315 C.3 1 <1> 0.0954 8 O8 1.3263 4.8666 1.7952 O.3 1 <1> -0.2983 9 C9 2.6127 4.5920 2.0997 C.2 1 <1> 0.2794 10 C10 3.0006 4.0429 3.4177 C.2 1 <1> 0.0377 11 C11 3.4996 2.9053 3.9196 C.2 1 <1> -0.0599 12 C12 2.8351 1.7834 4.6811 C.3 1 <1> 0.0059 13 C13 2.9913 0.3939 4.0357 C.3 1 <1> 0.0965 14 C14 1.6943 -0.4300 4.1383 C.3 1 <1> 0.0940 15 C15 1.1353 -0.9420 2.7977 C.3 1 <1> -0.0083 16 C16 -0.3565 -0.6166 2.5977 C.3 1 <1> 0.0276 17 C17 -0.7446 0.0047 1.2772 C.2 1 <1> 0.1315 18 C18 -1.4993 1.3086 1.1778 C.3 1 <1> 0.0524 19 C19 -2.9367 1.0199 0.7545 C.3 1 <1> -0.0494 20 O20 -0.4378 -0.5665 0.2556 O.2 1 <1> -0.3379 21 C21 -0.8207 0.2954 3.7297 C.3 1 <1> -0.0516 22 O22 0.6970 0.3406 4.8140 O.3 1 <1> -0.3742 23 C23 0.3394 -0.2332 6.0741 C.3 1 <1> 0.0373 24 C24 1.9207 -1.6130 5.0752 C.3 1 <1> -0.0333 25 O25 4.0485 -0.3117 4.6911 O.3 1 <1> -0.3419 26 C26 5.1319 -0.5990 3.8032 C.3 1 <1> 0.1909 27 O27 5.2747 -2.0136 3.6505 O.3 1 <1> -0.3454 28 C28 6.2797 -2.3335 2.6848 C.3 1 <1> 0.0642 29 C29 7.6624 -1.8130 3.1193 C.3 1 <1> 0.0190 30 C30 7.6227 -0.3043 3.4258 C.3 1 <1> 0.0124 31 C31 6.4252 0.0543 4.3250 C.3 1 <1> 0.1482 32 O32 6.2599 1.4746 4.3432 O.3 1 <1> -0.3813 33 N33 8.8766 0.1093 4.0720 N.4 1 <1> 0.2351 34 C34 8.8225 1.5476 4.3711 C.3 1 <1> -0.0430 35 C35 10.0053 -0.1615 3.1700 C.3 1 <1> -0.0430 36 C36 6.3353 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2.9873 H 1 <1> 0.0631 58 H58 -0.9388 -1.5237 2.7458 H 1 <1> 0.0427 59 H59 -1.6060 1.7332 2.1738 H 1 <1> 0.0451 60 H60 4.8472 -0.1506 2.8536 H 1 <1> 0.0939 61 H61 6.0121 -1.9134 1.7176 H 1 <1> 0.0596 62 H62 7.5727 0.2617 2.4979 H 1 <1> 0.0879 63 H63 6.6199 -0.2963 5.3363 H 1 <1> 0.0702 64 H64 4.5662 2.7660 3.7494 H 1 <1> 0.0604 65 H65 1.6971 -0.4744 1.9757 H 1 <1> 0.0305 66 H66 1.2519 -2.0350 2.7574 H 1 <1> 0.0305 67 H67 -3.3615 0.2584 1.4251 H 1 <1> 0.0241 68 H68 -3.5401 1.9368 0.8260 H 1 <1> 0.0241 69 H69 -2.9545 0.6386 -0.2771 H 1 <1> 0.0241 70 H70 -1.8863 0.5284 3.5877 H 1 <1> 0.0241 71 H71 -0.6908 -0.2116 4.6971 H 1 <1> 0.0241 72 H72 -0.2444 1.2322 3.7169 H 1 <1> 0.0241 73 H73 -0.4274 0.3961 6.5495 H 1 <1> 0.0524 74 H74 -0.0691 -1.2434 5.9239 H 1 <1> 0.0524 75 H75 1.2217 -0.2791 6.7293 H 1 <1> 0.0524 76 H76 2.3198 -1.2418 6.0307 H 1 <1> 0.0258 77 H77 0.9686 -2.1312 5.2619 H 1 <1> 0.0258 78 H78 2.6462 -2.3101 4.6307 H 1 <1> 0.0258 79 H79 7.9827 -2.3437 4.0279 H 1 <1> 0.0346 80 H80 8.3872 -1.9841 2.3098 H 1 <1> 0.0346 81 H81 7.0589 1.8749 4.6654 H 1 <1> 0.2103 82 H82 9.0109 -0.4126 4.9238 H 1 <1> 0.2031 83 H83 9.7638 1.8486 4.8541 H 1 <1> 0.0778 84 H84 8.6987 2.1200 3.4400 H 1 <1> 0.0778 85 H85 7.9864 1.7575 5.0543 H 1 <1> 0.0778 86 H86 10.0385 -1.2391 2.9514 H 1 <1> 0.0778 87 H87 9.8737 0.3911 2.2281 H 1 <1> 0.0778 88 H88 10.9491 0.1357 3.6504 H 1 <1> 0.0778 89 H89 7.1122 -4.0720 1.7276 H 1 <1> 0.0255 90 H90 6.5864 -4.3466 3.4176 H 1 <1> 0.0255 91 H91 5.3655 -4.2060 2.1005 H 1 <1> 0.0255 92 H92 3.2616 2.7413 6.5605 H 1 <1> 0.0236 93 H93 2.8131 1.0132 6.7034 H 1 <1> 0.0236 94 H94 4.4439 1.4786 6.0962 H 1 <1> 0.0236 95 H95 2.3583 5.9759 4.0677 H 1 <1> 0.0297 96 H96 2.0457 4.6606 5.2424 H 1 <1> 0.0297 97 H97 3.7169 5.2928 5.0138 H 1 <1> 0.0297 98 H98 -0.6599 5.7559 -0.5005 H 1 <1> 0.0287 99 H99 0.8417 6.5224 0.1338 H 1 <1> 0.0287 100 H100 0.9627 6.1913 -2.3104 H 1 <1> 0.0231 101 H101 2.1947 5.1993 -1.4702 H 1 <1> 0.0231 102 H102 0.6930 4.4327 -2.1045 H 1 <1> 0.0231 103 H103 -0.1278 4.5749 2.7994 H 1 <1> 0.0257 104 H104 -0.9719 3.0000 2.9212 H 1 <1> 0.0257 105 H105 0.7325 3.0720 2.3424 H 1 <1> 0.0257 106 H106 -2.6201 0.6044 -0.9657 H 1 <1> 0.1469 107 H107 -4.7386 1.8290 0.7216 H 1 <1> 0.0482 108 H108 -4.6775 1.5643 -1.0592 H 1 <1> 0.0482 109 H109 -4.6294 -1.0867 0.2810 H 1 <1> 0.0583 110 H110 -7.0632 0.7357 -0.1811 H 1 <1> 0.0607 111 H111 -5.4661 -2.6168 0.5573 H 1 <1> 0.0572 112 H112 -6.6942 -4.7582 0.8334 H 1 <1> 0.0588 113 H113 -10.4117 -2.7208 0.0989 H 1 <1> 0.0588 114 H114 -9.1836 -0.5794 -0.1772 H 1 <1> 0.0572 115 H115 -8.8082 -5.9508 0.8490 H 1 <1> 0.1670 116 H116 -10.3497 -5.1060 0.5444 H 1 <1> 0.1670 @BOND 1 1 2 1 2 2 54 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 1 1 7 5 6 2 8 3 7 1 9 7 55 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 2 14 11 12 1 15 12 56 1 16 12 13 1 17 13 57 1 18 13 14 1 19 14 15 1 20 15 16 1 21 16 58 1 22 16 17 1 23 17 18 1 24 18 59 1 25 18 2 1 26 18 19 1 27 17 20 2 28 16 21 1 29 14 22 1 30 22 23 1 31 14 24 1 32 13 25 1 33 25 26 1 34 26 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1 TEMP 0 **** **** 0 ROOT # Name: 22 24 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:33 2004 @MOLECULE 22 24 1 40 42 1 0 0 SMALL GASTEIGER @ATOM 1 S1 1.7993 -2.2291 1.2323 S.3 1 <1> -0.1309 2 C2 0.9121 -0.9197 0.3318 C.3 1 <1> 0.0366 3 C3 -0.5672 -1.2872 0.2253 C.3 1 <1> 0.0069 4 S4 -0.8316 -2.3174 -1.2515 S.3 1 <1> -0.1383 5 C5 -2.5286 -2.8148 -1.3278 C.ar 1 <1> 0.0045 6 C6 -3.4220 -2.4108 -0.3286 C.ar 1 <1> -0.0456 7 C7 -4.7643 -2.8043 -0.3889 C.ar 1 <1> -0.0566 8 C8 -5.2130 -3.6018 -1.4484 C.ar 1 <1> -0.0574 9 C9 -4.3195 -4.0059 -2.4476 C.ar 1 <1> -0.0566 10 C10 -2.9773 -3.6124 -2.3873 C.ar 1 <1> -0.0456 11 C11 1.0539 0.3871 1.0750 C.ar 1 <1> -0.0350 12 C12 0.4592 0.5453 2.3325 C.ar 1 <1> -0.0576 13 C13 0.5907 1.7569 3.0215 C.ar 1 <1> -0.0615 14 C14 1.3168 2.8103 2.4531 C.ar 1 <1> -0.0617 15 C15 1.9115 2.6521 1.1955 C.ar 1 <1> -0.0615 16 C16 1.7800 1.4405 0.5065 C.ar 1 <1> -0.0576 17 C17 3.5340 -1.8775 1.2269 C.ar 1 <1> 0.0051 18 C18 4.2463 -1.8863 0.0216 C.ar 1 <1> -0.0456 19 C19 5.6184 -1.6083 0.0174 C.ar 1 <1> -0.0566 20 C20 6.2782 -1.3215 1.2183 C.ar 1 <1> -0.0574 21 C21 5.5660 -1.3127 2.4236 C.ar 1 <1> -0.0566 22 C22 4.1938 -1.5907 2.4279 C.ar 1 <1> -0.0456 23 H23 1.3410 -0.8020 -0.6742 H 1 <1> 0.0454 24 H24 -0.8755 -1.8552 1.1154 H 1 <1> 0.0375 25 H25 -1.1730 -0.3735 0.1351 H 1 <1> 0.0375 26 H26 -3.0745 -1.7933 0.4918 H 1 <1> 0.0651 27 H27 -5.4561 -2.4915 0.3848 H 1 <1> 0.0641 28 H28 -6.2523 -3.9064 -1.4951 H 1 <1> 0.0641 29 H29 -4.6669 -4.6235 -3.2679 H 1 <1> 0.0641 30 H30 -2.2855 -3.9253 -3.1610 H 1 <1> 0.0651 31 H31 -0.1031 -0.2703 2.7727 H 1 <1> 0.0621 32 H32 0.1303 1.8794 3.9952 H 1 <1> 0.0618 33 H33 1.4186 3.7484 2.9867 H 1 <1> 0.0618 34 H34 2.4737 3.4677 0.7553 H 1 <1> 0.0618 35 H35 2.2404 1.3180 -0.4672 H 1 <1> 0.0621 36 H36 3.7354 -2.1084 -0.9083 H 1 <1> 0.0651 37 H37 6.1699 -1.6151 -0.9158 H 1 <1> 0.0641 38 H38 7.3406 -1.1062 1.2150 H 1 <1> 0.0641 39 H39 6.0770 -1.0907 3.3535 H 1 <1> 0.0641 40 H40 3.6423 -1.5839 3.3611 H 1 <1> 0.0651 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 5 ar 11 2 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 11 ar 18 1 17 1 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 17 ar 25 2 23 1 26 3 24 1 27 3 25 1 28 6 26 1 29 7 27 1 30 8 28 1 31 9 29 1 32 10 30 1 33 12 31 1 34 13 32 1 35 14 33 1 36 15 34 1 37 16 35 1 38 18 36 1 39 19 37 1 40 20 38 1 41 21 39 1 42 22 40 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 19 18 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:33 2004 @MOLECULE 19 18 1 35 34 1 0 0 SMALL GASTEIGER @ATOM 1 N1 2.8131 -0.9995 1.0956 N.am 1 <1> -0.2860 2 C2 1.7214 -0.6119 0.1907 C.3 1 <1> 0.0931 3 C3 0.4033 -1.1870 0.7071 C.3 1 <1> 0.0525 4 N4 -0.6809 -0.8386 -0.2224 N.am 1 <1> -0.2942 5 C5 -1.9315 -1.2009 0.0489 C.2 1 <1> 0.2172 6 O6 -2.1778 -1.8461 1.0668 O.2 1 <1> -0.3350 7 C7 -3.0268 -0.8277 -0.8738 C.2 1 <1> 0.0106 8 C8 -4.2908 -1.1659 -0.5849 C.2 1 <1> 0.0104 9 C9 -5.3861 -0.7928 -1.5077 C.2 1 <1> 0.2147 10 O10 -5.1329 -0.1971 -2.5536 O.2 1 <1> -0.3352 11 N11 -6.6441 -1.1015 -1.2060 N.am 1 <1> -0.3106 12 C12 1.6255 0.8940 0.1338 C.2 1 <1> 0.0700 13 O13 1.4602 1.5339 1.1593 O.co2 1 <1> -0.5440 14 O14 1.7205 1.5181 -1.0254 O.co2 1 <1> -0.5440 15 C15 3.8564 -1.6781 0.6265 C.2 1 <1> 0.2417 16 O16 3.8698 -2.0532 -0.5448 O.2 1 <1> -0.3324 17 C17 5.0244 -1.9881 1.5320 C.3 1 <1> 0.0513 18 N18 5.7380 -0.7440 1.8544 N.4 1 <1> 0.2281 19 C19 5.9742 -2.9509 0.8254 C.3 1 <1> -0.0117 20 H20 2.7713 -0.7530 2.0638 H 1 <1> 0.1795 21 H21 1.9232 -0.9913 -0.8219 H 1 <1> 0.0615 22 H22 0.4755 -2.2825 0.7752 H 1 <1> 0.0538 23 H23 0.1739 -0.7640 1.6962 H 1 <1> 0.0538 24 H24 -0.4782 -0.3292 -1.0587 H 1 <1> 0.1786 25 H25 -2.8055 -0.2782 -1.7876 H 1 <1> 0.0710 26 H26 -4.5121 -1.7153 0.3289 H 1 <1> 0.0710 27 H27 -7.3841 -0.8494 -1.8295 H 1 <1> 0.1749 28 H28 -6.8499 -1.5857 -0.3556 H 1 <1> 0.1749 29 H29 4.6644 -2.4625 2.4568 H 1 <1> 0.0963 30 H30 6.5157 -0.9589 2.4587 H 1 <1> 0.2003 31 H31 6.0865 -0.3188 1.0096 H 1 <1> 0.2003 32 H32 5.1192 -0.1062 2.3301 H 1 <1> 0.2003 33 H33 5.4326 -3.8784 0.5879 H 1 <1> 0.0291 34 H34 6.3388 -2.4998 -0.1092 H 1 <1> 0.0291 35 H35 6.8232 -3.1901 1.4826 H 1 <1> 0.0291 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 2 8 8 9 1 9 9 10 2 10 9 11 1 11 2 12 1 12 12 13 1 13 12 14 1 14 1 15 1 15 15 16 2 16 15 17 1 17 17 18 1 18 17 19 1 19 1 20 1 20 2 21 1 21 3 22 1 22 3 23 1 23 4 24 1 24 7 25 1 25 8 26 1 26 11 27 1 27 11 28 1 28 17 29 1 29 18 30 1 30 18 31 1 31 18 32 1 32 19 33 1 33 19 34 1 34 19 35 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 21 23 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:33 2004 @MOLECULE 21 23 1 37 39 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -2.2987 1.6722 1.5174 S.2 1 <1> -0.1114 2 C2 -2.5223 0.7628 0.0867 C.2 1 <1> 0.1806 3 N3 -3.7663 0.3373 -0.2611 N.am 1 <1> -0.2912 4 C4 -3.9911 -0.8070 -1.1561 C.3 1 <1> 0.0479 5 C5 -5.0947 -1.7545 -0.6503 C.3 1 <1> 0.0666 6 O6 -6.2827 -1.0215 -0.3401 O.3 1 <1> -0.3760 7 C7 -6.0507 -0.0397 0.6734 C.3 1 <1> 0.0666 8 C8 -4.9914 0.9857 0.2285 C.3 1 <1> 0.0479 9 N9 -1.4562 0.4651 -0.7034 N.am 1 <1> -0.2172 10 N10 -0.1087 0.6962 -0.2203 N.2 1 <1> -0.2149 11 C11 0.9664 0.4636 -0.9499 C.2 1 <1> 0.0545 12 C12 2.3114 0.7235 -0.3896 C.ar 1 <1> 0.0805 13 N13 2.4846 1.7209 0.4883 N.ar 1 <1> -0.2780 14 C14 3.6830 1.9939 1.0221 C.ar 1 <1> 0.0167 15 C15 4.8078 1.2359 0.6755 C.ar 1 <1> -0.0288 16 C16 4.6573 0.1870 -0.2395 C.ar 1 <1> -0.0063 17 C17 3.3930 -0.0747 -0.7808 C.ar 1 <1> 0.0177 18 C18 3.2266 -1.1202 -1.6970 C.ar 1 <1> -0.0478 19 C19 4.3245 -1.9038 -2.0718 C.ar 1 <1> -0.0603 20 C20 5.5888 -1.6420 -1.5305 C.ar 1 <1> -0.0609 21 C21 5.7552 -0.5966 -0.6143 C.ar 1 <1> -0.0523 22 H22 -4.2908 -0.4333 -2.1463 H 1 <1> 0.0528 23 H23 -3.0586 -1.3844 -1.2396 H 1 <1> 0.0528 24 H24 -5.3316 -2.4932 -1.4301 H 1 <1> 0.0579 25 H25 -4.7509 -2.2673 0.2601 H 1 <1> 0.0579 26 H26 -6.9877 0.4972 0.8823 H 1 <1> 0.0579 27 H27 -5.6914 -0.5363 1.5867 H 1 <1> 0.0579 28 H28 -5.4034 1.6012 -0.5847 H 1 <1> 0.0528 29 H29 -4.7247 1.6239 1.0838 H 1 <1> 0.0528 30 H30 -1.6016 0.0868 -1.6176 H 1 <1> 0.2184 31 H31 0.8638 0.0805 -1.9641 H 1 <1> 0.0949 32 H32 3.7825 2.8096 1.7291 H 1 <1> 0.0911 33 H33 5.7771 1.4570 1.1075 H 1 <1> 0.0693 34 H34 2.2477 -1.3229 -2.1161 H 1 <1> 0.0634 35 H35 4.1957 -2.7133 -2.7812 H 1 <1> 0.0619 36 H36 6.4389 -2.2487 -1.8208 H 1 <1> 0.0618 37 H37 6.7341 -0.3939 -0.1951 H 1 <1> 0.0626 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 3 1 9 2 9 1 10 9 10 1 11 10 11 2 12 11 12 1 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 12 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 16 ar 24 4 22 1 25 4 23 1 26 5 24 1 27 5 25 1 28 7 26 1 29 7 27 1 30 8 28 1 31 8 29 1 32 9 30 1 33 11 31 1 34 14 32 1 35 15 33 1 36 18 34 1 37 19 35 1 38 20 36 1 39 21 37 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 28 31 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:33 2004 @MOLECULE 28 31 1 48 51 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.5041 2.1668 -2.0191 N.am 1 <1> -0.2921 2 C2 0.1551 1.6009 -1.8753 C.3 1 <1> 0.0774 3 C3 -0.7240 2.0802 -3.0295 C.3 1 <1> -0.0011 4 C4 -2.0937 1.4554 -2.9121 C.ar 1 <1> -0.0450 5 C5 -2.3215 0.1686 -3.4144 C.ar 1 <1> -0.0585 6 C6 -3.5914 -0.4106 -3.3055 C.ar 1 <1> -0.0615 7 C7 -4.6335 0.2969 -2.6944 C.ar 1 <1> -0.0617 8 C8 -4.4057 1.5837 -2.1921 C.ar 1 <1> -0.0615 9 C9 -3.1358 2.1630 -2.3010 C.ar 1 <1> -0.0585 10 C10 -0.4436 2.0535 -0.5650 C.2 1 <1> 0.0684 11 O11 -0.5824 3.2438 -0.3367 O.co2 1 <1> -0.5441 12 O12 -0.8167 1.1612 0.3333 O.co2 1 <1> -0.5441 13 C13 2.4630 1.8259 -1.1629 C.2 1 <1> 0.1945 14 O14 2.2185 1.0446 -0.2449 O.2 1 <1> -0.3385 15 C15 3.8519 2.3979 -1.3178 C.3 1 <1> 0.0361 16 C16 4.7607 1.8307 -0.2282 C.3 1 <1> 0.0198 17 C17 4.2217 2.1995 1.1332 C.ar 1 <1> -0.0317 18 C18 3.9193 1.0113 1.8091 C.ar 1 <1> -0.0138 19 C19 3.3976 1.0577 3.1074 C.ar 1 <1> -0.0537 20 C20 3.1782 2.2924 3.7299 C.ar 1 <1> -0.0612 21 C21 3.4807 3.4806 3.0541 C.ar 1 <1> -0.0614 22 C22 4.0024 3.4341 1.7557 C.ar 1 <1> -0.0574 23 C23 4.2393 -0.1444 0.9416 C.ar 1 <1> -0.0138 24 C24 4.7427 0.3217 -0.2787 C.ar 1 <1> -0.0317 25 C25 5.1202 -0.5882 -1.2735 C.ar 1 <1> -0.0574 26 C26 4.9944 -1.9641 -1.0480 C.ar 1 <1> -0.0614 27 C27 4.4910 -2.4302 0.1724 C.ar 1 <1> -0.0612 28 C28 4.1134 -1.5204 1.1672 C.ar 1 <1> -0.0537 29 H29 1.7008 2.8081 -2.7607 H 1 <1> 0.1792 30 H30 0.2088 0.5023 -1.8780 H 1 <1> 0.0599 31 H31 -0.8274 3.1746 -2.9901 H 1 <1> 0.0338 32 H32 -0.2768 1.7800 -3.9886 H 1 <1> 0.0338 33 H33 -1.5147 -0.3792 -3.8876 H 1 <1> 0.0620 34 H34 -3.7678 -1.4070 -3.6944 H 1 <1> 0.0618 35 H35 -5.6168 -0.1516 -2.6102 H 1 <1> 0.0618 36 H36 -5.2126 2.1315 -1.7189 H 1 <1> 0.0618 37 H37 -2.9594 3.1594 -1.9122 H 1 <1> 0.0620 38 H38 4.2609 2.1232 -2.3012 H 1 <1> 0.0383 39 H39 3.8176 3.4928 -1.2185 H 1 <1> 0.0383 40 H40 5.7888 2.1988 -0.3599 H 1 <1> 0.0404 41 H41 3.1635 0.1377 3.6307 H 1 <1> 0.0624 42 H42 2.7741 2.3284 4.7351 H 1 <1> 0.0618 43 H43 3.3110 4.4366 3.5361 H 1 <1> 0.0618 44 H44 4.2365 4.3541 1.2324 H 1 <1> 0.0621 45 H45 5.5099 -0.2273 -2.2184 H 1 <1> 0.0621 46 H46 5.2867 -2.6686 -1.8183 H 1 <1> 0.0618 47 H47 4.3936 -3.4956 0.3471 H 1 <1> 0.0618 48 H48 3.7236 -1.8813 2.1121 H 1 <1> 0.0624 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 4 ar 10 2 10 1 11 10 11 1 12 10 12 1 13 1 13 1 14 13 14 2 15 13 15 1 16 15 16 1 17 16 17 1 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 20 21 ar 22 21 22 ar 23 22 17 ar 24 18 23 ar 25 23 24 ar 26 24 16 1 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 23 ar 32 1 29 1 33 2 30 1 34 3 31 1 35 3 32 1 36 5 33 1 37 6 34 1 38 7 35 1 39 8 36 1 40 9 37 1 41 15 38 1 42 15 39 1 43 16 40 1 44 19 41 1 45 20 42 1 46 21 43 1 47 22 44 1 48 25 45 1 49 26 46 1 50 27 47 1 51 28 48 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 12 11 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:33 2004 @MOLECULE 12 11 1 26 25 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.1610 0.1753 0.5837 N.am 1 <1> -0.2922 2 C2 1.1966 -0.1299 -0.4140 C.3 1 <1> 0.0758 3 C3 2.5263 0.4782 0.0297 C.3 1 <1> -0.0202 4 C4 3.5859 0.2177 -1.0370 C.3 1 <1> -0.0604 5 C5 2.3583 1.9826 0.2231 C.3 1 <1> -0.0604 6 C6 1.3458 -1.6270 -0.5428 C.2 1 <1> 0.0683 7 O7 1.6110 -2.3003 0.4394 O.co2 1 <1> -0.5441 8 O8 1.1893 -2.2071 -1.7181 O.co2 1 <1> -0.5441 9 C9 -0.9458 0.8162 0.2187 C.2 1 <1> 0.1934 10 O10 -1.0933 1.1724 -0.9493 O.2 1 <1> -0.3386 11 C11 -2.0212 1.1064 1.2381 C.3 1 <1> 0.0224 12 C12 -3.1896 1.8138 0.5576 C.3 1 <1> -0.0558 13 H13 0.2887 -0.0990 1.5368 H 1 <1> 0.1792 14 H14 0.9057 0.2813 -1.3919 H 1 <1> 0.0598 15 H15 2.8405 0.0324 0.9849 H 1 <1> 0.0320 16 H16 4.5392 0.6584 -0.7099 H 1 <1> 0.0233 17 H17 3.7207 -0.8652 -1.1753 H 1 <1> 0.0233 18 H18 3.2838 0.6824 -1.9871 H 1 <1> 0.0233 19 H19 1.5933 2.1615 0.9930 H 1 <1> 0.0233 20 H20 3.3090 2.4269 0.5528 H 1 <1> 0.0233 21 H21 2.0337 2.4480 -0.7192 H 1 <1> 0.0233 22 H22 -2.3823 0.1650 1.6777 H 1 <1> 0.0371 23 H23 -1.6206 1.7595 2.0273 H 1 <1> 0.0371 24 H24 -3.9679 2.0214 1.3067 H 1 <1> 0.0236 25 H25 -2.8497 2.7646 0.1213 H 1 <1> 0.0236 26 H26 -3.6115 1.1701 -0.2283 H 1 <1> 0.0236 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 2 6 1 6 6 7 1 7 6 8 1 8 1 9 1 9 9 10 2 10 9 11 1 11 11 12 1 12 1 13 1 13 2 14 1 14 3 15 1 15 4 16 1 16 4 17 1 17 4 18 1 18 5 19 1 19 5 20 1 20 5 21 1 21 11 22 1 22 11 23 1 23 12 24 1 24 12 25 1 25 12 26 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 69 74 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:33 2004 @MOLECULE 69 74 1 107 112 1 0 0 SMALL GASTEIGER @ATOM 1 N1 9.0113 1.2813 4.7101 N.pl3 1 <1> -0.2214 2 C2 9.9166 2.0289 3.9204 C.ar 1 <1> 0.1632 3 N3 10.0206 2.2956 2.6113 N.ar 1 <1> -0.2452 4 C4 11.0141 3.0582 2.1348 C.ar 1 <1> 0.0835 5 N5 11.9339 3.5764 2.9600 N.ar 1 <1> -0.2479 6 C6 11.8883 3.3489 4.2798 C.ar 1 <1> 0.1462 7 C7 10.8624 2.5560 4.8078 C.ar 1 <1> 0.1261 8 N8 10.5051 2.1172 6.0883 N.2 1 <1> -0.2764 9 C9 9.4183 1.3727 6.0046 C.2 1 <1> 0.0871 10 N10 12.8698 3.9058 5.1333 N.pl3 1 <1> -0.3009 11 C11 13.2161 5.2560 4.6665 C.3 1 <1> 0.0169 12 C12 14.0711 3.0587 5.1171 C.3 1 <1> 0.0169 13 C13 7.8411 0.5391 4.2196 C.3 1 <1> 0.1819 14 O14 8.2251 -0.3120 3.1364 O.3 1 <1> -0.3416 15 C15 7.0206 -0.5850 2.4157 C.3 1 <1> 0.1095 16 C16 6.2468 0.7465 2.4184 C.3 1 <1> 0.0964 17 C17 6.8123 1.5186 3.6249 C.3 1 <1> 0.1298 18 O18 5.7833 1.8215 4.5706 O.3 1 <1> -0.3845 19 N19 4.7975 0.5329 2.5403 N.am 1 <1> -0.2884 20 C20 3.9905 0.8578 1.5343 C.2 1 <1> 0.2199 21 O21 4.4640 1.2121 0.4558 O.2 1 <1> -0.3348 22 C22 2.5227 0.7930 1.7126 C.2 1 <1> 0.0156 23 C23 1.7562 0.2400 0.7628 C.2 1 <1> -0.0413 24 C24 0.2884 0.1752 0.9410 C.ar 1 <1> -0.0169 25 C25 -0.5275 1.1752 0.3984 C.ar 1 <1> -0.0455 26 C26 -1.9159 1.1140 0.5670 C.ar 1 <1> -0.0277 27 C27 -2.4886 0.0527 1.2782 C.ar 1 <1> 0.0714 28 C28 -1.6727 -0.9472 1.8209 C.ar 1 <1> -0.0277 29 C29 -0.2843 -0.8860 1.6523 C.ar 1 <1> -0.0455 30 O30 -3.8473 -0.0072 1.4432 O.3 1 <1> -0.3301 31 C31 -4.6091 -0.7377 0.4784 C.3 1 <1> 0.1797 32 O32 -5.4901 0.1478 -0.2177 O.3 1 <1> -0.3180 33 C33 -6.5598 -0.5758 -0.6749 C.2 1 <1> 0.1230 34 C34 -6.7621 -1.7210 0.2882 C.3 1 <1> 0.1400 35 C35 -5.5147 -1.7597 1.1906 C.3 1 <1> 0.1345 36 O36 -5.8197 -1.3504 2.5264 O.3 1 <1> -0.3842 37 O37 -6.8423 -2.9431 -0.4499 O.3 1 <1> -0.3801 38 C38 -7.2884 -0.3164 -1.7691 C.2 1 <1> 0.1148 39 O39 -6.9858 0.7657 -2.5530 O.3 1 <1> -0.3514 40 C40 -7.9118 1.1310 -3.5796 C.3 1 <1> 0.0348 41 C41 -8.4430 -1.2168 -2.1383 C.3 1 <1> 0.1059 42 O42 -9.6694 -0.6198 -1.7086 O.3 1 <1> -0.3397 43 C43 -10.7943 -1.4657 -1.9614 C.3 1 <1> 0.1885 44 O44 -11.3687 -1.8953 -0.7242 O.3 1 <1> -0.3431 45 C45 -12.4327 -2.8261 -0.9397 C.3 1 <1> 0.0876 46 C46 -13.5897 -2.1951 -1.7364 C.3 1 <1> 0.1128 47 C47 -13.0773 -1.5889 -3.0561 C.3 1 <1> 0.1173 48 C48 -11.8203 -0.7259 -2.8399 C.3 1 <1> 0.1344 49 O49 -11.2281 -0.4322 -4.1079 O.3 1 <1> -0.3841 50 O50 -12.7696 -2.6453 -3.9693 O.3 1 <1> -0.3744 51 C51 -13.5247 -2.5442 -5.1795 C.3 1 <1> 0.0370 52 O52 -14.1952 -1.1655 -0.9501 O.3 1 <1> -0.3746 53 C53 -15.5459 -1.4813 -0.6024 C.3 1 <1> 0.0370 54 C54 -11.9066 -4.0566 -1.6731 C.3 1 <1> -0.0361 55 C55 1.8889 1.3501 2.9648 C.3 1 <1> -0.0326 56 C56 7.3113 -1.0643 0.9942 C.3 1 <1> 0.0727 57 O57 6.7821 -2.3810 0.8176 O.3 1 <1> -0.3924 58 H58 7.3769 -0.0514 5.0067 H 1 <1> 0.0928 59 H59 6.4467 -1.3832 2.8817 H 1 <1> 0.0644 60 H60 6.3856 1.2946 1.4889 H 1 <1> 0.0604 61 H61 7.2895 2.4440 3.3091 H 1 <1> 0.0667 62 H62 -3.9610 -1.2483 -0.2307 H 1 <1> 0.0869 63 H63 -7.6379 -1.5190 0.9014 H 1 <1> 0.0717 64 H64 -5.0640 -2.7498 1.2074 H 1 <1> 0.0670 65 H65 -10.3929 -2.3211 -2.5006 H 1 <1> 0.0938 66 H66 -12.7992 -3.1977 0.0149 H 1 <1> 0.0621 67 H67 -14.3303 -2.9606 -1.9584 H 1 <1> 0.0649 68 H68 -13.8609 -0.9745 -3.4946 H 1 <1> 0.0650 69 H69 -12.1045 0.2040 -2.3517 H 1 <1> 0.0671 70 H70 11.0743 3.2579 1.0711 H 1 <1> 0.1142 71 H71 8.9198 0.9001 6.8496 H 1 <1> 0.1020 72 H72 13.9791 5.6813 5.3350 H 1 <1> 0.0481 73 H73 13.6218 5.2073 3.6452 H 1 <1> 0.0481 74 H74 12.3243 5.8997 4.6855 H 1 <1> 0.0481 75 H75 13.8034 2.0509 5.4675 H 1 <1> 0.0481 76 H76 14.4668 2.9885 4.0932 H 1 <1> 0.0481 77 H77 14.8358 3.4793 5.7866 H 1 <1> 0.0481 78 H78 5.1670 2.4260 4.1741 H 1 <1> 0.2101 79 H79 4.4184 0.1433 3.3796 H 1 <1> 0.1790 80 H80 2.2133 -0.1618 -0.1403 H 1 <1> 0.0643 81 H81 -0.0841 1.9969 -0.1523 H 1 <1> 0.0661 82 H82 -2.5476 1.8883 0.1469 H 1 <1> 0.0677 83 H83 -2.1161 -1.7689 2.3717 H 1 <1> 0.0677 84 H84 0.3474 -1.6603 2.0725 H 1 <1> 0.0661 85 H85 -6.3779 -2.0044 2.9304 H 1 <1> 0.2101 86 H86 -7.6119 -2.9185 -1.0063 H 1 <1> 0.2107 87 H87 -7.5254 2.0116 -4.1137 H 1 <1> 0.0496 88 H88 -8.0273 0.3017 -4.2930 H 1 <1> 0.0496 89 H89 -8.8860 1.3812 -3.1343 H 1 <1> 0.0496 90 H90 -8.4762 -1.3524 -3.2294 H 1 <1> 0.0657 91 H91 -8.3289 -2.1920 -1.6425 H 1 <1> 0.0657 92 H92 -11.8630 0.0240 -4.6476 H 1 <1> 0.2101 93 H93 -13.2505 -3.3773 -5.8434 H 1 <1> 0.0524 94 H94 -14.6002 -2.6029 -4.9566 H 1 <1> 0.0524 95 H95 -13.2978 -1.5940 -5.6849 H 1 <1> 0.0524 96 H96 -15.9622 -0.6599 -0.0007 H 1 <1> 0.0524 97 H97 -16.1501 -1.5994 -1.5140 H 1 <1> 0.0524 98 H98 -15.5741 -2.4084 -0.0111 H 1 <1> 0.0524 99 H99 -12.7362 -4.7615 -1.8308 H 1 <1> 0.0255 100 H100 -11.4951 -3.7635 -2.6502 H 1 <1> 0.0255 101 H101 -11.1286 -4.5482 -1.0707 H 1 <1> 0.0255 102 H102 2.6776 1.7563 3.6151 H 1 <1> 0.0284 103 H103 1.1889 2.1574 2.7037 H 1 <1> 0.0284 104 H104 1.3568 0.5519 3.5030 H 1 <1> 0.0284 105 H105 6.8352 -0.3889 0.2681 H 1 <1> 0.0584 106 H106 8.3978 -1.0916 0.8246 H 1 <1> 0.0584 107 H107 6.9664 -2.6722 -0.0677 H 1 <1> 0.2095 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 1 9 8 9 2 10 9 1 1 11 6 10 1 12 10 11 1 13 10 12 1 14 1 13 1 15 13 58 1 16 13 14 1 17 14 15 1 18 15 59 1 19 15 16 1 20 16 60 1 21 16 17 1 22 17 61 1 23 17 13 1 24 17 18 1 25 16 19 1 26 19 20 1 27 20 21 2 28 20 22 1 29 22 23 2 30 23 24 1 31 24 25 ar 32 25 26 ar 33 26 27 ar 34 27 28 ar 35 28 29 ar 36 29 24 ar 37 27 30 1 38 30 31 1 39 31 62 1 40 31 32 1 41 32 33 1 42 33 34 1 43 34 63 1 44 34 35 1 45 35 64 1 46 35 31 1 47 35 36 1 48 34 37 1 49 33 38 2 50 38 39 1 51 39 40 1 52 38 41 1 53 41 42 1 54 42 43 1 55 43 65 1 56 43 44 1 57 44 45 1 58 45 66 1 59 45 46 1 60 46 67 1 61 46 47 1 62 47 68 1 63 47 48 1 64 48 69 1 65 48 43 1 66 48 49 1 67 47 50 1 68 50 51 1 69 46 52 1 70 52 53 1 71 45 54 1 72 22 55 1 73 15 56 1 74 56 57 1 75 4 70 1 76 9 71 1 77 11 72 1 78 11 73 1 79 11 74 1 80 12 75 1 81 12 76 1 82 12 77 1 83 18 78 1 84 19 79 1 85 23 80 1 86 25 81 1 87 26 82 1 88 28 83 1 89 29 84 1 90 36 85 1 91 37 86 1 92 40 87 1 93 40 88 1 94 40 89 1 95 41 90 1 96 41 91 1 97 49 92 1 98 51 93 1 99 51 94 1 100 51 95 1 101 53 96 1 102 53 97 1 103 53 98 1 104 54 99 1 105 54 100 1 106 54 101 1 107 55 102 1 108 55 103 1 109 55 104 1 110 56 105 1 111 56 106 1 112 57 107 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 67 72 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:33 2004 @MOLECULE 67 72 1 110 115 1 0 0 SMALL GASTEIGER @ATOM 1 N1 10.5158 -0.8981 -5.0557 N.pl3 1 <1> -0.3071 2 C2 9.0894 -0.5429 -5.0746 C.3 1 <1> 0.1046 3 N3 8.7147 -0.2998 -3.6741 N.pl3 1 <1> -0.2548 4 C4 9.8706 -0.5052 -2.8842 C.ar 1 <1> 0.1348 5 N5 10.0576 -0.4110 -1.5607 N.ar 1 <1> -0.2728 6 C6 11.2551 -0.6522 -1.0098 C.ar 1 <1> 0.0598 7 N7 12.3018 -0.9957 -1.7727 N.ar 1 <1> -0.2729 8 C8 12.1833 -1.1077 -3.1027 C.ar 1 <1> 0.1309 9 C9 10.9450 -0.8620 -3.7079 C.ar 1 <1> 0.1165 10 N10 13.3015 -1.4716 -3.8897 N.pl3 1 <1> -0.3079 11 C11 14.1042 -2.4699 -3.1686 C.3 1 <1> 0.0149 12 C12 14.1224 -0.2814 -4.1548 C.3 1 <1> 0.0149 13 C13 7.3835 0.0859 -3.1842 C.3 1 <1> 0.1694 14 O14 7.4927 1.2284 -2.3312 O.3 1 <1> -0.3444 15 C15 6.3571 1.2600 -1.4628 C.3 1 <1> 0.1092 16 C16 5.9428 -0.2160 -1.3160 C.3 1 <1> 0.0961 17 C17 6.8114 -1.0313 -2.2918 C.3 1 <1> 0.1268 18 O18 6.0244 -1.9553 -3.0480 O.3 1 <1> -0.3847 19 N19 4.5214 -0.3749 -1.6557 N.am 1 <1> -0.2884 20 C20 3.6537 -0.7580 -0.7234 C.2 1 <1> 0.2200 21 O21 4.0194 -0.8789 0.4447 O.2 1 <1> -0.3348 22 C22 2.2480 -1.0390 -1.0916 C.2 1 <1> 0.0164 23 C23 1.2547 -0.6778 -0.2679 C.2 1 <1> -0.0362 24 C24 -0.1510 -0.9587 -0.6360 C.ar 1 <1> 0.0163 25 C25 -0.8595 -0.0537 -1.4354 C.ar 1 <1> 0.0810 26 C26 -2.1892 -0.3195 -1.7836 C.ar 1 <1> 0.0054 27 C27 -2.8104 -1.4902 -1.3325 C.ar 1 <1> 0.0804 28 C28 -2.1019 -2.3952 -0.5331 C.ar 1 <1> -0.0209 29 C29 -0.7722 -2.1294 -0.1849 C.ar 1 <1> -0.0367 30 O30 -4.1116 -1.7503 -1.6732 O.3 1 <1> -0.3269 31 C31 -5.1435 -1.2160 -0.8398 C.3 1 <1> 0.1804 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53 C53 -11.9913 2.4997 6.1989 C.3 1 <1> 0.0370 54 C54 -12.3180 -0.7808 3.0087 C.3 1 <1> -0.0361 55 O55 -0.2517 1.0919 -1.8769 O.3 1 <1> -0.3714 56 C56 1.9332 -1.7326 -2.3953 C.3 1 <1> -0.0325 57 C57 6.6958 1.8889 -0.1120 C.3 1 <1> 0.0727 58 O58 5.8540 3.0234 0.1100 O.3 1 <1> -0.3924 59 H59 6.6934 0.2977 -3.9982 H 1 <1> 0.0890 60 H60 5.5521 1.8649 -1.8747 H 1 <1> 0.0644 61 H61 6.1157 -0.5510 -0.2954 H 1 <1> 0.0604 62 H62 7.6006 -1.5687 -1.7701 H 1 <1> 0.0664 63 H63 -11.2571 0.3627 1.1231 H 1 <1> 0.0938 64 H64 -11.1187 -0.2843 4.6515 H 1 <1> 0.0621 65 H65 -13.1212 1.2256 4.5854 H 1 <1> 0.0649 66 H66 -12.9329 3.2512 3.0406 H 1 <1> 0.0650 67 H67 -10.6637 3.1368 2.2548 H 1 <1> 0.0671 68 H68 11.0966 -1.1307 -5.8739 H 1 <1> 0.1720 69 H69 8.9240 0.3688 -5.6673 H 1 <1> 0.0770 70 H70 8.4887 -1.3693 -5.4821 H 1 <1> 0.0770 71 H71 11.3783 -0.5686 0.0639 H 1 <1> 0.1027 72 H72 14.9707 -2.7471 -3.7869 H 1 <1> 0.0477 73 H73 14.4627 -2.0476 -2.2183 H 1 <1> 0.0477 74 H74 13.5000 -3.3685 -2.9754 H 1 <1> 0.0477 75 H75 13.5146 0.4600 -4.6942 H 1 <1> 0.0477 76 H76 14.4639 0.1577 -3.2059 H 1 <1> 0.0477 77 H77 14.9888 -0.5539 -4.7753 H 1 <1> 0.0477 78 H78 5.6904 -2.6268 -2.4648 H 1 <1> 0.2101 79 H79 4.2069 -0.1949 -2.5878 H 1 <1> 0.1790 80 H80 1.4818 -0.1776 0.6724 H 1 <1> 0.0654 81 H81 -2.7378 0.3812 -2.4025 H 1 <1> 0.0736 82 H82 -2.5829 -3.3017 -0.1838 H 1 <1> 0.0713 83 H83 -0.2236 -2.8301 0.4340 H 1 <1> 0.0698 84 H84 -4.7049 -0.6086 -0.0344 H 1 <1> 0.0870 85 H85 -7.7343 -1.5553 0.7970 H 1 <1> 0.0717 86 H86 -5.9367 -3.2708 -0.8560 H 1 <1> 0.0670 87 H87 -6.0769 -3.3979 1.4215 H 1 <1> 0.2101 88 H88 -9.1541 -2.2091 -0.9045 H 1 <1> 0.2107 89 H89 -8.5953 3.5286 -2.4228 H 1 <1> 0.0496 90 H90 -9.8907 2.3182 -2.1684 H 1 <1> 0.0496 91 H91 -9.0689 3.0759 -0.7558 H 1 <1> 0.0496 92 H92 -10.3293 0.7028 -0.9401 H 1 <1> 0.0657 93 H93 -9.6230 -0.6498 0.0172 H 1 <1> 0.0657 94 H94 -12.2503 3.6900 0.6616 H 1 <1> 0.2101 95 H95 -15.5399 1.7949 1.3836 H 1 <1> 0.0524 96 H96 -15.1678 2.6839 2.8933 H 1 <1> 0.0524 97 H97 -14.5209 3.2663 1.3162 H 1 <1> 0.0524 98 H98 -11.3420 3.1514 6.8020 H 1 <1> 0.0524 99 H99 -12.9832 2.9666 6.1091 H 1 <1> 0.0524 100 H100 -12.0802 1.5229 6.6969 H 1 <1> 0.0524 101 H101 -13.1993 -0.9857 3.6343 H 1 <1> 0.0255 102 H102 -12.6504 -0.3579 2.0492 H 1 <1> 0.0255 103 H103 -11.7750 -1.7216 2.8359 H 1 <1> 0.0255 104 H104 0.6406 1.1138 -1.5515 H 1 <1> 0.1955 105 H105 2.8740 -1.9450 -2.9243 H 1 <1> 0.0284 106 H106 1.4107 -2.6805 -2.1993 H 1 <1> 0.0284 107 H107 1.3075 -1.0826 -3.0245 H 1 <1> 0.0284 108 H108 6.5275 1.1579 0.6925 H 1 <1> 0.0584 109 H109 7.7454 2.2179 -0.1064 H 1 <1> 0.0584 110 H110 6.0700 3.4090 0.9509 H 1 <1> 0.2095 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 1 1 10 9 4 ar 11 8 10 1 12 10 11 1 13 10 12 1 14 3 13 1 15 13 59 1 16 13 14 1 17 14 15 1 18 15 60 1 19 15 16 1 20 16 61 1 21 16 17 1 22 17 62 1 23 17 13 1 24 17 18 1 25 16 19 1 26 19 20 1 27 20 21 2 28 20 22 1 29 22 23 2 30 23 24 1 31 24 25 ar 32 25 26 ar 33 26 27 ar 34 27 28 ar 35 28 29 ar 36 29 24 ar 37 27 30 1 38 30 31 1 39 31 32 1 40 32 33 1 41 33 34 1 42 34 35 1 43 35 31 1 44 35 36 1 45 34 37 1 46 33 38 2 47 38 39 1 48 39 40 1 49 38 41 1 50 41 42 1 51 42 43 1 52 43 63 1 53 43 44 1 54 44 45 1 55 45 64 1 56 45 46 1 57 46 65 1 58 46 47 1 59 47 66 1 60 47 48 1 61 48 67 1 62 48 43 1 63 48 49 1 64 47 50 1 65 50 51 1 66 46 52 1 67 52 53 1 68 45 54 1 69 25 55 1 70 22 56 1 71 15 57 1 72 57 58 1 73 1 68 1 74 2 69 1 75 2 70 1 76 6 71 1 77 11 72 1 78 11 73 1 79 11 74 1 80 12 75 1 81 12 76 1 82 12 77 1 83 18 78 1 84 19 79 1 85 23 80 1 86 26 81 1 87 28 82 1 88 29 83 1 89 31 84 1 90 34 85 1 91 35 86 1 92 36 87 1 93 37 88 1 94 40 89 1 95 40 90 1 96 40 91 1 97 41 92 1 98 41 93 1 99 49 94 1 100 51 95 1 101 51 96 1 102 51 97 1 103 53 98 1 104 53 99 1 105 53 100 1 106 54 101 1 107 54 102 1 108 54 103 1 109 55 104 1 110 56 105 1 111 56 106 1 112 56 107 1 113 57 108 1 114 57 109 1 115 58 110 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 52 56 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:33 2004 @MOLECULE 52 56 1 81 85 1 0 0 SMALL GASTEIGER @ATOM 1 N1 6.4151 0.7327 4.1683 N.pl3 1 <1> -0.2214 2 C2 7.3072 1.4577 3.3433 C.ar 1 <1> 0.1632 3 N3 7.3616 1.7297 2.0323 N.ar 1 <1> -0.2452 4 C4 8.3560 2.4650 1.5164 C.ar 1 <1> 0.0835 5 N5 9.3267 2.9496 2.3029 N.ar 1 <1> -0.2479 6 C6 9.3323 2.7148 3.6221 C.ar 1 <1> 0.1462 7 C7 8.3068 1.9500 4.1908 C.ar 1 <1> 0.1261 8 N8 7.9930 1.5137 5.4836 N.2 1 <1> -0.2764 9 C9 6.8813 0.8031 5.4440 C.2 1 <1> 0.0871 10 N10 10.3670 3.2361 4.4344 N.pl3 1 <1> -0.3009 11 C11 10.7257 4.5828 3.9669 C.3 1 <1> 0.0169 12 C12 11.5439 2.3591 4.3516 C.3 1 <1> 0.0169 13 C13 5.2023 0.0296 3.7261 C.3 1 <1> 0.1819 14 O14 5.5063 -0.8051 2.6054 O.3 1 <1> -0.3416 15 C15 4.2584 -1.0331 1.9454 C.3 1 <1> 0.1095 16 C16 3.5189 0.3157 2.0192 C.3 1 <1> 0.0964 17 C17 4.1674 1.0464 3.2096 C.3 1 <1> 0.1298 18 O18 3.1985 1.3514 4.2162 O.3 1 <1> 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H62 1.7306 -0.2669 3.0649 H 1 <1> 0.1790 63 H63 -0.6960 -0.6086 -0.1855 H 1 <1> 0.0643 64 H64 -2.9092 1.6384 -0.2755 H 1 <1> 0.0661 65 H65 -5.3504 1.6652 0.1832 H 1 <1> 0.0677 66 H66 -4.9088 -1.7723 2.7328 H 1 <1> 0.0677 67 H67 -2.4677 -1.7989 2.2741 H 1 <1> 0.0661 68 H68 -9.1253 -1.7761 3.5732 H 1 <1> 0.2101 69 H69 -10.6494 -3.0136 -0.1687 H 1 <1> 0.2107 70 H70 -10.6826 1.7884 -3.5535 H 1 <1> 0.0496 71 H71 -11.5374 0.2161 -3.4847 H 1 <1> 0.0496 72 H72 -11.8283 1.4615 -2.2162 H 1 <1> 0.0496 73 H73 -11.5194 -1.7578 -2.4475 H 1 <1> 0.0653 74 H74 -11.4542 -2.2492 -0.7157 H 1 <1> 0.0653 75 H75 -13.4384 -1.2073 -1.2822 H 1 <1> 0.2102 76 H76 0.0800 1.6615 3.3134 H 1 <1> 0.0284 77 H77 -1.4496 2.0300 2.4576 H 1 <1> 0.0284 78 H78 -1.2875 0.5088 3.4086 H 1 <1> 0.0284 79 H79 3.9672 -0.7806 -0.1844 H 1 <1> 0.0584 80 H80 5.5353 -1.5402 0.2729 H 1 <1> 0.0584 81 H81 4.0135 -3.0580 -0.5778 H 1 <1> 0.2095 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 1 9 8 9 2 10 9 1 1 11 6 10 1 12 10 11 1 13 10 12 1 14 1 13 1 15 13 46 1 16 13 14 1 17 14 15 1 18 15 47 1 19 15 16 1 20 16 48 1 21 16 17 1 22 17 49 1 23 17 13 1 24 17 18 1 25 16 19 1 26 19 20 1 27 20 21 2 28 20 22 1 29 22 23 2 30 23 24 1 31 24 25 ar 32 25 26 ar 33 26 27 ar 34 27 28 ar 35 28 29 ar 36 29 24 ar 37 27 30 1 38 30 31 1 39 31 50 1 40 31 32 1 41 32 33 1 42 33 34 1 43 34 51 1 44 34 35 1 45 35 52 1 46 35 31 1 47 35 36 1 48 34 37 1 49 33 38 2 50 38 39 1 51 39 40 1 52 38 41 1 53 41 42 1 54 22 43 1 55 15 44 1 56 44 45 1 57 4 53 1 58 9 54 1 59 11 55 1 60 11 56 1 61 11 57 1 62 12 58 1 63 12 59 1 64 12 60 1 65 18 61 1 66 19 62 1 67 23 63 1 68 25 64 1 69 26 65 1 70 28 66 1 71 29 67 1 72 36 68 1 73 37 69 1 74 40 70 1 75 40 71 1 76 40 72 1 77 41 73 1 78 41 74 1 79 42 75 1 80 43 76 1 81 43 77 1 82 43 78 1 83 44 79 1 84 44 80 1 85 45 81 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 66 71 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:33 2004 @MOLECULE 66 71 1 109 114 1 0 0 SMALL GASTEIGER @ATOM 1 N1 6.6633 4.7796 -0.0675 N.pl3 1 <1> -0.2214 2 C2 7.6367 3.7961 -0.3631 C.ar 1 <1> 0.1632 3 N3 7.7541 2.4858 -0.1079 N.ar 1 <1> -0.2452 4 C4 8.8206 1.7900 -0.5250 C.ar 1 <1> 0.0835 5 N5 9.8023 2.3901 -1.2117 N.ar 1 <1> -0.2479 6 C6 9.7476 3.6974 -1.5006 C.ar 1 <1> 0.1462 7 C7 8.6461 4.4514 -1.0785 C.ar 1 <1> 0.1261 8 N8 8.2576 5.7916 -1.1918 N.2 1 <1> -0.2764 9 C9 7.0936 5.9584 -0.5920 C.2 1 <1> 0.0871 10 N10 10.7953 4.3113 -2.2270 N.pl3 1 <1> -0.3009 11 C11 11.2286 3.4183 -3.3113 C.3 1 <1> 0.0169 12 C12 11.9273 4.5740 -1.3267 C.3 1 <1> 0.0169 13 C13 5.4119 4.5657 0.6734 C.3 1 <1> 0.1819 14 O14 5.6718 3.8056 1.8564 O.3 1 <1> -0.3416 15 C15 4.4180 3.2244 2.2238 C.3 1 <1> 0.1095 16 C16 3.7664 2.8123 0.8907 C.3 1 <1> 0.0964 17 C17 4.4496 3.7027 -0.1638 C.3 1 <1> 0.1298 18 O18 3.4931 4.5153 -0.8492 O.3 1 <1> -0.3845 19 N19 2.3105 3.0139 0.9119 N.am 1 <1> -0.2884 20 C20 1.4940 1.9642 0.9320 C.2 1 <1> 0.2199 21 O21 1.9548 0.8254 0.8715 O.2 1 <1> -0.3348 22 C22 0.0310 2.1664 1.0270 C.2 1 <1> 0.0156 23 C23 -0.7259 1.2821 1.6909 C.2 1 <1> -0.0413 24 C24 -2.1889 1.4843 1.7859 C.ar 1 <1> -0.0169 25 C25 -3.0473 0.8091 0.9099 C.ar 1 <1> -0.0455 26 C26 -4.4312 1.0004 0.9998 C.ar 1 <1> -0.0277 27 C27 -4.9568 1.8668 1.9657 C.ar 1 <1> 0.0717 28 C28 -4.0985 2.5421 2.8417 C.ar 1 <1> -0.0277 29 C29 -2.7145 2.3508 2.7518 C.ar 1 <1> -0.0455 30 O30 -6.3111 2.0540 2.0537 O.3 1 <1> -0.3280 31 C31 -7.0477 1.2176 2.9497 C.3 1 <1> 0.1823 32 O32 -7.9178 0.3593 2.2072 O.3 1 <1> -0.3426 33 C33 -8.9907 -0.0507 3.0591 C.3 1 <1> 0.1180 34 C34 -9.1438 1.1024 4.0684 C.3 1 <1> 0.1141 35 C35 -7.9791 2.0794 3.8222 C.3 1 <1> 0.1314 36 O36 -8.4149 3.2500 3.1261 O.3 1 <1> -0.3844 37 O37 -9.0435 0.5793 5.3955 O.3 1 <1> -0.3864 38 C38 -10.2786 -0.2875 2.2718 C.3 1 <1> 0.1103 39 O39 -11.3631 -0.4898 3.1817 O.3 1 <1> -0.3748 40 C40 -12.6336 -0.3459 2.5413 C.3 1 <1> 0.0370 41 C41 -10.1162 -1.5247 1.3898 C.3 1 <1> 0.0794 42 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2.7389 H 1 <1> 0.0584 108 H108 5.6755 1.8093 3.2731 H 1 <1> 0.0584 109 H109 4.1663 1.5788 5.0087 H 1 <1> 0.2095 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 1 9 8 9 2 10 9 1 1 11 6 10 1 12 10 11 1 13 10 12 1 14 1 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 58 1 20 17 13 1 21 17 18 1 22 16 19 1 23 19 20 1 24 20 21 2 25 20 22 1 26 22 23 2 27 23 24 1 28 24 25 ar 29 25 26 ar 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 24 ar 34 27 30 1 35 30 31 1 36 31 59 1 37 31 32 1 38 32 33 1 39 33 34 1 40 34 60 1 41 34 35 1 42 35 61 1 43 35 31 1 44 35 36 1 45 34 37 1 46 33 38 1 47 38 39 1 48 39 40 1 49 38 41 1 50 41 42 1 51 42 43 1 52 43 62 1 53 43 44 1 54 44 45 1 55 45 63 1 56 45 46 1 57 46 64 1 58 46 47 1 59 47 65 1 60 47 48 1 61 48 66 1 62 48 43 1 63 48 49 1 64 47 50 1 65 50 51 1 66 46 52 1 67 52 53 1 68 45 54 1 69 22 55 1 70 15 56 1 71 56 57 1 72 4 67 1 73 9 68 1 74 11 69 1 75 11 70 1 76 11 71 1 77 12 72 1 78 12 73 1 79 12 74 1 80 13 75 1 81 15 76 1 82 16 77 1 83 18 78 1 84 19 79 1 85 23 80 1 86 25 81 1 87 26 82 1 88 28 83 1 89 29 84 1 90 33 85 1 91 36 86 1 92 37 87 1 93 38 88 1 94 40 89 1 95 40 90 1 96 40 91 1 97 41 92 1 98 41 93 1 99 49 94 1 100 51 95 1 101 51 96 1 102 51 97 1 103 53 98 1 104 53 99 1 105 53 100 1 106 54 101 1 107 54 102 1 108 54 103 1 109 55 104 1 110 55 105 1 111 55 106 1 112 56 107 1 113 56 108 1 114 57 109 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 112 113 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:33 2004 @MOLECULE 112 113 1 240 241 1 0 0 SMALL GASTEIGER @ATOM 1 P1 0.6658 9.3624 4.3912 P.3 1 <1> 0.0607 2 O2 1.6565 9.8802 5.3459 O.co2 1 <1> -0.6336 3 O3 1.2016 9.5500 2.9275 O.3 1 <1> -0.3463 4 C4 2.4328 8.8544 2.7145 C.3 1 <1> 0.1189 5 C5 3.5272 9.8681 2.3321 C.3 1 <1> 0.1138 6 O6 4.7533 9.2184 1.9864 O.3 1 <1> -0.3410 7 C7 4.5917 8.3768 0.8416 C.3 1 <1> 0.1816 8 C8 3.5825 7.2437 1.1048 C.3 1 <1> 0.1159 9 C9 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7 5 6 1 8 6 7 1 9 7 8 1 10 8 108 1 11 8 9 1 12 9 109 1 13 9 4 1 14 9 10 1 15 10 11 1 16 11 12 2 17 11 13 1 18 13 14 1 19 14 15 1 20 15 16 1 21 16 17 2 22 16 18 1 23 18 19 1 24 19 20 1 25 20 21 1 26 21 22 1 27 22 23 1 28 23 24 1 29 24 25 1 30 25 26 1 31 26 27 1 32 27 28 1 33 28 29 1 34 29 30 1 35 14 31 1 36 31 32 1 37 32 33 1 38 33 34 1 39 34 35 1 40 35 36 1 41 36 37 1 42 37 38 1 43 38 39 1 44 39 40 1 45 40 41 1 46 8 42 1 47 42 43 1 48 43 44 2 49 43 45 1 50 45 46 1 51 46 47 1 52 47 48 1 53 48 49 2 54 48 50 1 55 50 51 1 56 51 52 1 57 52 53 1 58 53 54 1 59 54 55 1 60 55 56 1 61 56 57 1 62 57 58 1 63 58 59 1 64 59 60 1 65 60 61 1 66 61 62 1 67 46 63 1 68 63 64 1 69 64 65 1 70 65 66 1 71 66 67 1 72 67 68 1 73 68 69 1 74 69 70 1 75 70 71 1 76 71 72 1 77 72 73 1 78 7 74 1 79 5 75 1 80 75 76 1 81 76 77 1 82 77 78 1 83 78 79 1 84 79 110 1 85 79 80 1 86 80 111 1 87 80 81 1 88 81 112 1 89 81 82 1 90 82 77 1 91 81 83 1 92 83 84 1 93 84 85 2 94 84 86 1 95 80 87 1 96 87 88 1 97 88 89 2 98 88 90 1 99 79 91 1 100 91 92 1 101 92 93 1 102 93 94 2 103 93 95 1 104 91 96 1 105 96 97 1 106 97 98 1 107 98 99 2 108 98 100 1 109 77 101 1 110 101 102 1 111 101 103 1 112 1 104 1 113 1 105 1 114 7 113 1 115 13 114 1 116 13 115 1 117 14 116 1 118 18 117 1 119 18 118 1 120 19 119 1 121 19 120 1 122 20 121 1 123 20 122 1 124 21 123 1 125 21 124 1 126 22 125 1 127 22 126 1 128 23 127 1 129 23 128 1 130 24 129 1 131 24 130 1 132 25 131 1 133 25 132 1 134 26 133 1 135 26 134 1 136 27 135 1 137 27 136 1 138 28 137 1 139 28 138 1 140 29 139 1 141 29 140 1 142 30 141 1 143 30 142 1 144 30 143 1 145 31 144 1 146 31 145 1 147 32 146 1 148 32 147 1 149 33 148 1 150 33 149 1 151 34 150 1 152 34 151 1 153 35 152 1 154 35 153 1 155 36 154 1 156 36 155 1 157 37 156 1 158 37 157 1 159 38 158 1 160 38 159 1 161 39 160 1 162 39 161 1 163 40 162 1 164 40 163 1 165 41 164 1 166 41 165 1 167 41 166 1 168 42 167 1 169 45 168 1 170 45 169 1 171 46 170 1 172 50 171 1 173 50 172 1 174 51 173 1 175 51 174 1 176 52 175 1 177 52 176 1 178 53 177 1 179 53 178 1 180 54 179 1 181 54 180 1 182 55 181 1 183 55 182 1 184 56 183 1 185 56 184 1 186 57 185 1 187 57 186 1 188 58 187 1 189 58 188 1 190 59 189 1 191 59 190 1 192 60 191 1 193 60 192 1 194 61 193 1 195 61 194 1 196 62 195 1 197 62 196 1 198 62 197 1 199 63 198 1 200 63 199 1 201 64 200 1 202 64 201 1 203 65 202 1 204 65 203 1 205 66 204 1 206 66 205 1 207 67 206 1 208 67 207 1 209 68 208 1 210 68 209 1 211 69 210 1 212 69 211 1 213 70 212 1 214 70 213 1 215 71 214 1 216 71 215 1 217 72 216 1 218 72 217 1 219 73 218 1 220 73 219 1 221 73 220 1 222 74 221 1 223 75 222 1 224 75 223 1 225 82 224 1 226 82 225 1 227 86 226 1 228 86 227 1 229 86 228 1 230 90 229 1 231 90 230 1 232 90 231 1 233 91 232 1 234 95 233 1 235 95 234 1 236 95 235 1 237 96 236 1 238 96 237 1 239 100 238 1 240 100 239 1 241 100 240 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 42 45 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:33 2004 @MOLECULE 42 45 1 81 84 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.3299 -0.1160 0.0379 N.4 1 <1> 0.2494 2 C2 0.9786 0.2350 -1.2336 C.3 1 <1> 0.0154 3 C3 2.5095 0.2707 -1.0707 C.3 1 <1> 0.0552 4 C4 2.7231 -0.7133 0.0946 C.3 1 <1> 0.0409 5 C5 1.4374 -0.5143 0.9186 C.3 1 <1> -0.0221 6 C6 3.9669 -0.3962 0.8900 C.ar 1 <1> -0.0227 7 C7 4.9690 -1.3626 1.0372 C.ar 1 <1> -0.0154 8 C8 6.1221 -1.0686 1.7746 C.ar 1 <1> 0.1051 9 C9 6.2731 0.1919 2.3650 C.ar 1 <1> 0.1049 10 C10 5.2709 1.1583 2.2178 C.ar 1 <1> -0.0187 11 C11 4.1178 0.8643 1.4803 C.ar 1 <1> -0.0421 12 O12 7.4760 0.2161 3.0201 O.3 1 <1> -0.3304 13 C13 7.8693 -1.1512 3.1642 C.3 1 <1> 0.1387 14 O14 7.2328 -1.8147 2.0690 O.3 1 <1> -0.3303 15 C15 3.2293 -0.1626 -2.3254 C.2 1 <1> 0.0531 16 O16 2.9766 -1.2437 -2.8311 O.co2 1 <1> -0.5459 17 O17 4.1318 0.6284 -2.8751 O.co2 1 <1> -0.5459 18 C18 0.4795 1.5766 -1.7144 C.ar 1 <1> 0.0078 19 C19 0.6782 2.7194 -0.9304 C.ar 1 <1> -0.0441 20 C20 0.2154 3.9632 -1.3761 C.ar 1 <1> -0.0277 21 C21 -0.4460 4.0643 -2.6059 C.ar 1 <1> 0.0683 22 C22 -0.6447 2.9216 -3.3899 C.ar 1 <1> -0.0277 23 C23 -0.1820 1.6777 -2.9441 C.ar 1 <1> -0.0441 24 O24 -0.8989 5.2815 -3.0421 O.3 1 <1> -0.3631 25 C25 -0.6636 6.4221 -2.2121 C.3 1 <1> 0.0315 26 C26 -0.6272 -1.2173 -0.1415 C.3 1 <1> 0.0478 27 C27 -2.0010 -0.7661 0.2933 C.2 1 <1> 0.2411 28 O28 -2.1849 0.4002 0.6377 O.2 1 <1> -0.3325 29 N29 -3.0123 -1.6300 0.3038 N.am 1 <1> -0.2808 30 C30 -4.3659 -1.1728 0.6497 C.3 1 <1> 0.0341 31 C31 -5.1019 -0.7524 -0.6216 C.3 1 <1> 0.0073 32 C32 -6.4920 -0.2331 -0.2573 C.3 1 <1> -0.0306 33 N33 -7.3423 -0.2262 -1.4564 N.4 1 <1> 0.2309 34 C34 -8.7205 0.1177 -1.0779 C.3 1 <1> -0.0433 35 C35 -6.8339 0.7686 -2.4119 C.3 1 <1> -0.0433 36 C36 -2.7764 -3.0419 -0.0304 C.3 1 <1> 0.0293 37 C37 -2.4872 -3.8266 1.2484 C.3 1 <1> -0.0333 38 C38 -2.1870 -5.2827 0.8956 C.3 1 <1> -0.0541 39 C39 -1.9425 -6.0763 2.1759 C.3 1 <1> -0.0652 40 H40 0.7032 -0.4838 -2.0024 H 1 <1> 0.0915 41 H41 2.8769 1.2686 -0.8407 H 1 <1> 0.0412 42 H42 2.8379 -1.7394 -0.2485 H 1 <1> 0.0418 43 H43 -0.1645 0.6755 0.4188 H 1 <1> 0.2047 44 H44 1.1691 -1.4561 1.4195 H 1 <1> 0.0822 45 H45 1.5957 0.2765 1.6666 H 1 <1> 0.0822 46 H46 4.8521 -2.3386 0.5802 H 1 <1> 0.0719 47 H47 5.3877 2.1343 2.6749 H 1 <1> 0.0716 48 H48 3.3418 1.6126 1.3663 H 1 <1> 0.0696 49 H49 8.9615 -1.2593 3.0910 H 1 <1> 0.0800 50 H50 7.5144 -1.5673 4.1186 H 1 <1> 0.0800 51 H51 1.1904 2.6411 0.0217 H 1 <1> 0.0661 52 H52 0.3691 4.8480 -0.7690 H 1 <1> 0.0678 53 H53 -1.1568 2.9999 -4.3421 H 1 <1> 0.0678 54 H54 -0.3359 0.7929 -3.5511 H 1 <1> 0.0661 55 H55 -1.0850 7.3133 -2.7002 H 1 <1> 0.0490 56 H56 -1.1523 6.2833 -1.2365 H 1 <1> 0.0490 57 H57 0.4177 6.5678 -2.0726 H 1 <1> 0.0490 58 H58 -0.6669 -1.5080 -1.2016 H 1 <1> 0.0930 59 H59 -0.3244 -2.0783 0.4724 H 1 <1> 0.0930 60 H60 -4.9240 -1.9896 1.1305 H 1 <1> 0.0518 61 H61 -4.3059 -0.3092 1.3284 H 1 <1> 0.0518 62 H62 -4.5439 0.0490 -1.1279 H 1 <1> 0.0336 63 H63 -5.2095 -1.6167 -1.2934 H 1 <1> 0.0336 64 H64 -6.9486 -0.8883 0.4991 H 1 <1> 0.0815 65 H65 -6.4167 0.7930 0.1316 H 1 <1> 0.0815 66 H66 -7.3240 -1.1340 -1.8941 H 1 <1> 0.2028 67 H67 -9.3496 0.1206 -1.9803 H 1 <1> 0.0777 68 H68 -9.1124 -0.6279 -0.3705 H 1 <1> 0.0777 69 H69 -8.7455 1.1178 -0.6207 H 1 <1> 0.0777 70 H70 -5.8030 0.5041 -2.6897 H 1 <1> 0.0777 71 H71 -7.4589 0.7729 -3.3171 H 1 <1> 0.0777 72 H72 -6.8354 1.7670 -1.9503 H 1 <1> 0.0777 73 H73 -3.6694 -3.4651 -0.5135 H 1 <1> 0.0516 74 H74 -1.9104 -3.1263 -0.7034 H 1 <1> 0.0516 75 H75 -1.6135 -3.3969 1.7602 H 1 <1> 0.0284 76 H76 -3.3638 -3.7946 1.9120 H 1 <1> 0.0284 77 H77 -3.0434 -5.7216 0.3628 H 1 <1> 0.0263 78 H78 -1.2864 -5.3360 0.2663 H 1 <1> 0.0263 79 H79 -1.7273 -7.1226 1.9131 H 1 <1> 0.0230 80 H80 -1.0810 -5.6586 2.7174 H 1 <1> 0.0230 81 H81 -2.8379 -6.0442 2.8139 H 1 <1> 0.0230 @BOND 1 1 2 1 2 2 40 1 3 2 3 1 4 3 41 1 5 3 4 1 6 4 42 1 7 4 5 1 8 5 1 1 9 4 6 1 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 6 ar 16 9 12 1 17 12 13 1 18 13 14 1 19 14 8 1 20 3 15 1 21 15 16 1 22 15 17 1 23 2 18 1 24 18 19 ar 25 19 20 ar 26 20 21 ar 27 21 22 ar 28 22 23 ar 29 23 18 ar 30 21 24 1 31 24 25 1 32 1 26 1 33 26 27 1 34 27 28 2 35 27 29 1 36 29 30 1 37 30 31 1 38 31 32 1 39 32 33 1 40 33 34 1 41 33 35 1 42 29 36 1 43 36 37 1 44 37 38 1 45 38 39 1 46 1 43 1 47 5 44 1 48 5 45 1 49 7 46 1 50 10 47 1 51 11 48 1 52 13 49 1 53 13 50 1 54 19 51 1 55 20 52 1 56 22 53 1 57 23 54 1 58 25 55 1 59 25 56 1 60 25 57 1 61 26 58 1 62 26 59 1 63 30 60 1 64 30 61 1 65 31 62 1 66 31 63 1 67 32 64 1 68 32 65 1 69 33 66 1 70 34 67 1 71 34 68 1 72 34 69 1 73 35 70 1 74 35 71 1 75 35 72 1 76 36 73 1 77 36 74 1 78 37 75 1 79 37 76 1 80 38 77 1 81 38 78 1 82 39 79 1 83 39 80 1 84 39 81 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 108 109 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:33 2004 @MOLECULE 108 109 1 228 229 1 0 0 SMALL GASTEIGER @ATOM 1 P1 -0.4482 7.8947 3.8096 P.3 1 <1> 0.0607 2 O2 0.5176 8.4391 4.7749 O.co2 1 <1> -0.6336 3 O3 0.1109 8.0719 2.3533 O.3 1 <1> -0.3463 4 C4 1.3558 7.3922 2.1710 C.3 1 <1> 0.1189 5 C5 2.4418 8.4173 1.7951 C.3 1 <1> 0.1138 6 O6 3.6833 7.7817 1.4795 O.3 1 <1> -0.3410 7 C7 3.5546 6.9235 0.3429 C.3 1 <1> 0.1816 8 C8 2.5577 5.7788 0.6026 C.3 1 <1> 0.1159 9 C9 1.1972 6.3337 1.0637 C.3 1 <1> 0.1235 10 O10 0.3938 5.2576 1.5551 O.3 1 <1> -0.2945 11 C11 -0.7728 4.9993 0.9268 C.2 1 <1> 0.2572 12 O12 -1.1132 5.6757 -0.0298 O.2 1 <1> -0.2964 13 C13 -1.6564 3.8733 1.4079 C.3 1 <1> 0.0719 14 C14 -2.9052 3.7956 0.5309 C.3 1 <1> 0.0817 15 O15 -3.7420 2.7292 0.9866 O.3 1 <1> -0.2986 16 C16 -4.8996 2.5065 0.3286 C.2 1 <1> 0.2548 17 O17 -5.2041 3.2055 -0.6238 O.2 1 <1> -0.2965 18 C18 -5.8174 1.3923 0.7715 C.3 1 <1> 0.0465 19 C19 -7.0478 1.3557 -0.1338 C.3 1 <1> -0.0389 20 C20 -7.9766 0.2282 0.3143 C.3 1 <1> -0.0521 21 C21 -9.2070 0.1917 -0.5910 C.3 1 <1> -0.0530 22 C22 -10.1358 -0.9359 -0.1429 C.3 1 <1> -0.0531 23 C23 -11.3662 -0.9724 -1.0482 C.3 1 <1> -0.0531 24 C24 -12.2950 -2.0999 -0.6001 C.3 1 <1> -0.0531 25 C25 -13.5254 -2.1364 -1.5054 C.3 1 <1> -0.0531 26 C26 -14.4541 -3.2640 -1.0572 C.3 1 <1> -0.0533 27 C27 -15.6845 -3.3005 -1.9626 C.3 1 <1> -0.0559 28 C28 -16.6121 -4.4266 -1.5150 C.3 1 <1> -0.0653 29 C29 -2.4948 3.5373 -0.9181 C.3 1 <1> -0.0264 30 C30 -1.7296 2.2174 -1.0032 C.3 1 <1> -0.0508 31 C31 -1.3191 1.9592 -2.4522 C.3 1 <1> -0.0530 32 C32 -0.5540 0.6393 -2.5373 C.3 1 <1> -0.0531 33 C33 -0.1435 0.3810 -3.9863 C.3 1 <1> -0.0531 34 C34 0.6217 -0.9388 -4.0714 C.3 1 <1> -0.0531 35 C35 1.0321 -1.1971 -5.5204 C.3 1 <1> -0.0531 36 C36 1.7973 -2.5170 -5.6055 C.3 1 <1> -0.0531 37 C37 2.2078 -2.7752 -7.0545 C.3 1 <1> -0.0533 38 C38 2.9729 -4.0951 -7.1396 C.3 1 <1> -0.0559 39 C39 3.3829 -4.3530 -8.5867 C.3 1 <1> -0.0653 40 N40 2.3856 4.9763 -0.6169 N.am 1 <1> -0.2890 41 C41 2.7088 3.6862 -0.6152 C.2 1 <1> 0.1960 42 O42 3.1519 3.1646 0.4068 O.2 1 <1> -0.3385 43 C43 2.5320 2.8619 -1.8679 C.3 1 <1> 0.0507 44 C44 2.9741 1.4243 -1.5983 C.3 1 <1> 0.0771 45 O45 2.8066 0.6437 -2.7846 O.3 1 <1> -0.2991 46 C46 3.1476 -0.6617 -2.7377 C.2 1 <1> 0.2548 47 O47 3.5836 -1.1416 -1.7043 O.2 1 <1> -0.2965 48 C48 2.9892 -1.5280 -3.9644 C.3 1 <1> 0.0465 49 C49 3.4431 -2.9516 -3.6447 C.3 1 <1> -0.0389 50 C50 3.2828 -3.8281 -4.8859 C.3 1 <1> -0.0521 51 C51 3.7367 -5.2517 -4.5662 C.3 1 <1> -0.0530 52 C52 3.5765 -6.1282 -5.8075 C.3 1 <1> -0.0531 53 C53 4.0304 -7.5518 -5.4878 C.3 1 <1> -0.0531 54 C54 3.8701 -8.4284 -6.7291 C.3 1 <1> -0.0531 55 C55 4.3240 -9.8519 -6.4094 C.3 1 <1> -0.0531 56 C56 4.1637 -10.7285 -7.6506 C.3 1 <1> -0.0533 57 C57 4.6176 -12.1521 -7.3309 C.3 1 <1> -0.0559 58 C58 4.4576 -13.0275 -8.5706 C.3 1 <1> -0.0653 59 C59 4.4450 1.4129 -1.1845 C.3 1 <1> -0.0268 60 C60 5.2948 2.0049 -2.3079 C.3 1 <1> -0.0509 61 C61 6.7656 1.9934 -1.8941 C.3 1 <1> -0.0530 62 C62 7.6154 2.5854 -3.0175 C.3 1 <1> -0.0531 63 C63 9.0863 2.5740 -2.6037 C.3 1 <1> -0.0531 64 C64 9.9361 3.1660 -3.7271 C.3 1 <1> -0.0531 65 C65 11.4070 3.1546 -3.3133 C.3 1 <1> -0.0531 66 C66 12.2568 3.7466 -4.4367 C.3 1 <1> -0.0531 67 C67 13.7276 3.7351 -4.0229 C.3 1 <1> -0.0533 68 C68 14.5774 4.3271 -5.1463 C.3 1 <1> -0.0559 69 C69 16.0464 4.3157 -4.7330 C.3 1 <1> -0.0653 70 O70 4.8341 6.3686 0.0266 O.3 1 <1> -0.3651 71 C71 2.6409 9.4087 2.9407 C.3 1 <1> 0.0800 72 O72 3.6224 10.3790 2.5662 O.3 1 <1> -0.3422 73 C73 3.8515 11.3368 3.6030 C.3 1 <1> 0.2099 74 O74 5.2130 11.2713 4.0353 O.3 1 <1> -0.3366 75 C75 5.4510 12.1506 5.1376 C.3 1 <1> 0.1169 76 C76 5.2095 13.6232 4.7572 C.3 1 <1> 0.1215 77 C77 3.7994 13.8159 4.1688 C.3 1 <1> 0.1005 78 C78 3.4859 12.7475 3.1050 C.3 1 <1> 0.0336 79 O79 2.8354 13.7278 5.2213 O.3 1 <1> -0.2972 80 C80 2.0582 14.8054 5.4608 C.2 1 <1> 0.2517 81 O81 2.1904 15.8145 4.7880 O.2 1 <1> -0.2968 82 C82 1.0254 14.7617 6.5615 C.3 1 <1> 0.0350 83 O83 5.3473 14.4385 5.9239 O.3 1 <1> -0.2948 84 C84 6.3060 15.3890 5.9233 C.2 1 <1> 0.2518 85 O85 7.0229 15.5317 4.9465 O.2 1 <1> -0.2968 86 C86 6.4911 16.2754 7.1316 C.3 1 <1> 0.0350 87 C87 4.5563 11.7634 6.3142 C.3 1 <1> 0.1185 88 O88 4.8173 10.4073 6.6855 O.3 1 <1> -0.2951 89 C89 4.1158 9.8856 7.7141 C.2 1 <1> 0.2518 90 O90 3.2885 10.5675 8.2963 O.2 1 <1> -0.2968 91 C91 4.3551 8.4581 8.1442 C.3 1 <1> 0.0350 92 C92 4.8487 12.6815 7.5001 C.3 1 <1> 0.0845 93 O93 4.0114 12.3192 8.6012 O.3 1 <1> -0.3007 94 C94 4.1290 13.0250 9.7460 C.2 1 <1> 0.2514 95 O95 4.9318 13.9408 9.8182 O.2 1 <1> -0.2968 96 C96 3.2670 12.6809 10.9371 C.3 1 <1> 0.0349 97 C97 2.9328 10.9351 4.7320 C.2 1 <1> 0.1021 98 O98 2.2084 9.9609 4.6117 O.co2 1 <1> -0.5409 99 O99 2.9135 11.6380 5.8491 O.co2 1 <1> -0.5409 100 O100 -0.6756 6.3688 4.1008 O.co2 1 <1> -0.6336 101 O101 -1.8113 8.6619 3.9438 O.co2 1 <1> -0.6336 102 H102 1.6357 6.8990 3.0996 H 1 <1> 0.0651 103 H103 2.1082 9.0185 0.9520 H 1 <1> 0.0647 104 H104 2.9571 5.1016 1.3547 H 1 <1> 0.0626 105 H105 0.6872 6.7809 0.2130 H 1 <1> 0.0634 106 H106 6.4687 12.0237 5.5008 H 1 <1> 0.0647 107 H107 5.9492 13.9279 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0.0344 214 H214 0.4998 15.7273 6.5979 H 1 <1> 0.0396 215 H215 0.2955 13.9640 6.3595 H 1 <1> 0.0396 216 H216 1.5164 14.5845 7.5297 H 1 <1> 0.0396 217 H217 7.3142 16.9787 6.9371 H 1 <1> 0.0396 218 H218 5.5703 16.8459 7.3229 H 1 <1> 0.0396 219 H219 6.7428 15.6638 8.0105 H 1 <1> 0.0396 220 H220 3.4991 11.8766 6.0324 H 1 <1> 0.0631 221 H221 3.6926 8.2231 8.9903 H 1 <1> 0.0396 222 H222 4.1311 7.7733 7.3130 H 1 <1> 0.0396 223 H223 5.4005 8.3324 8.4623 H 1 <1> 0.0396 224 H224 5.9008 12.5759 7.8031 H 1 <1> 0.0572 225 H225 4.6411 13.7257 7.2235 H 1 <1> 0.0572 226 H226 3.5100 13.3640 11.7643 H 1 <1> 0.0396 227 H227 2.2045 12.7969 10.6772 H 1 <1> 0.0396 228 H228 3.4642 11.6470 11.2567 H 1 <1> 0.0396 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 102 1 5 4 5 1 6 5 103 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 104 1 11 8 9 1 12 9 105 1 13 9 4 1 14 9 10 1 15 10 11 1 16 11 12 2 17 11 13 1 18 13 14 1 19 14 15 1 20 15 16 1 21 16 17 2 22 16 18 1 23 18 19 1 24 19 20 1 25 20 21 1 26 21 22 1 27 22 23 1 28 23 24 1 29 24 25 1 30 25 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196 63 195 1 197 64 196 1 198 64 197 1 199 65 198 1 200 65 199 1 201 66 200 1 202 66 201 1 203 67 202 1 204 67 203 1 205 68 204 1 206 68 205 1 207 69 206 1 208 69 207 1 209 69 208 1 210 70 209 1 211 71 210 1 212 71 211 1 213 78 212 1 214 78 213 1 215 82 214 1 216 82 215 1 217 82 216 1 218 86 217 1 219 86 218 1 220 86 219 1 221 87 220 1 222 91 221 1 223 91 222 1 224 91 223 1 225 92 224 1 226 92 225 1 227 96 226 1 228 96 227 1 229 96 228 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 66 72 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:34 2004 @MOLECULE 66 72 1 149 155 1 0 0 SMALL GASTEIGER @ATOM 1 O1 1.9974 3.5423 -0.3911 O.3 1 <1> -0.3445 2 C2 1.4444 4.6935 0.2524 C.3 1 <1> 0.1810 3 O3 0.2900 4.3128 1.0056 O.3 1 <1> -0.3366 4 C4 -0.7707 4.2005 0.0532 C.3 1 <1> 0.1223 5 C5 -0.5786 5.3824 -0.9152 C.3 1 <1> 0.0969 6 C6 0.9235 5.6987 -0.7914 C.3 1 <1> 0.0397 7 C7 1.6439 5.5488 -2.1282 C.3 1 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122 1 129 46 123 1 130 48 124 1 131 50 125 1 132 51 126 1 133 52 127 1 134 52 128 1 135 53 129 1 136 53 130 1 137 55 131 1 138 55 132 1 139 55 133 1 140 56 134 1 141 56 135 1 142 56 136 1 143 57 137 1 144 58 138 1 145 58 139 1 146 59 140 1 147 60 141 1 148 60 142 1 149 60 143 1 150 65 144 1 151 65 145 1 152 65 146 1 153 66 147 1 154 66 148 1 155 66 149 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 110 111 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:34 2004 @MOLECULE 110 111 1 234 235 1 0 0 SMALL GASTEIGER @ATOM 1 P1 0.9201 8.3188 3.7571 P.3 1 <1> 0.0607 2 O2 1.9108 8.8531 4.7026 O.co2 1 <1> -0.6336 3 O3 1.4560 8.4809 2.2903 O.3 1 <1> -0.3463 4 C4 2.6871 7.7818 2.0894 C.3 1 <1> 0.1189 5 C5 3.7815 8.7887 1.6895 C.3 1 <1> 0.1138 6 O6 5.0076 8.1330 1.3551 O.3 1 <1> -0.3410 7 C7 4.8460 7.2717 0.2251 C.3 1 <1> 0.1816 8 C8 3.8368 6.1433 0.5079 C.3 1 <1> 0.1159 9 C9 2.4931 6.7208 0.9902 C.3 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-6.6927 H 1 <1> 0.0265 179 H179 6.0655 -7.2460 -5.2631 H 1 <1> 0.0265 180 H180 4.3934 -7.6375 -4.7195 H 1 <1> 0.0265 181 H181 3.7449 -8.1242 -7.0646 H 1 <1> 0.0265 182 H182 5.4171 -7.7327 -7.6082 H 1 <1> 0.0265 183 H183 6.3084 -9.5545 -6.1787 H 1 <1> 0.0265 184 H184 4.6363 -9.9460 -5.6349 H 1 <1> 0.0265 185 H185 3.9877 -10.4327 -7.9800 H 1 <1> 0.0265 186 H186 5.6598 -10.0413 -8.5237 H 1 <1> 0.0265 187 H187 6.5512 -11.8630 -7.0940 H 1 <1> 0.0263 188 H188 4.8791 -12.2545 -6.5504 H 1 <1> 0.0263 189 H189 5.6100 -13.7571 -8.3686 H 1 <1> 0.0230 190 H190 4.2311 -12.7424 -8.8947 H 1 <1> 0.0230 191 H191 5.9032 -12.3509 -9.4384 H 1 <1> 0.0230 192 H192 5.7886 2.3499 -0.3891 H 1 <1> 0.0289 193 H193 5.9412 0.7039 -1.1049 H 1 <1> 0.0289 194 H194 6.3225 1.7114 -3.3403 H 1 <1> 0.0266 195 H195 6.1699 3.3574 -2.6245 H 1 <1> 0.0266 196 H196 8.1048 2.8922 -1.1423 H 1 <1> 0.0265 197 H197 8.2574 1.2462 -1.8582 H 1 <1> 0.0265 198 H198 8.6387 2.2537 -4.0934 H 1 <1> 0.0265 199 H199 8.4861 3.8997 -3.3775 H 1 <1> 0.0265 200 H200 10.4210 3.4345 -1.8954 H 1 <1> 0.0265 201 H201 10.5736 1.7885 -2.6112 H 1 <1> 0.0265 202 H202 10.9550 2.7960 -4.8465 H 1 <1> 0.0265 203 H203 10.8023 4.4420 -4.1308 H 1 <1> 0.0265 204 H204 12.7372 3.9769 -2.6486 H 1 <1> 0.0265 205 H205 12.8899 2.3310 -3.3644 H 1 <1> 0.0265 206 H206 13.2710 3.3384 -5.5997 H 1 <1> 0.0265 207 H207 13.1184 4.9844 -4.8838 H 1 <1> 0.0265 208 H208 15.0533 4.5192 -3.4017 H 1 <1> 0.0265 209 H209 15.2059 2.8732 -4.1175 H 1 <1> 0.0265 210 H210 15.5872 3.8807 -6.3529 H 1 <1> 0.0263 211 H211 15.4346 5.5267 -5.6370 H 1 <1> 0.0263 212 H212 17.8018 4.8676 -5.8836 H 1 <1> 0.0230 213 H213 17.3700 5.0621 -4.1562 H 1 <1> 0.0230 214 H214 17.5226 3.4161 -4.8721 H 1 <1> 0.0230 215 H215 6.0014 6.1246 -0.8617 H 1 <1> 0.2126 216 H216 3.0803 10.3138 3.0559 H 1 <1> 0.0588 217 H217 4.3728 9.2492 3.7199 H 1 <1> 0.0588 218 H218 3.8344 13.1430 2.7484 H 1 <1> 0.0344 219 H219 5.4824 13.3048 2.0393 H 1 <1> 0.0344 220 H220 2.0344 16.1491 6.4903 H 1 <1> 0.0396 221 H221 1.7994 14.3881 6.2640 H 1 <1> 0.0396 222 H222 3.0499 14.9952 7.4096 H 1 <1> 0.0396 223 H223 8.8717 17.2992 6.7035 H 1 <1> 0.0396 224 H224 7.1331 17.1945 7.1205 H 1 <1> 0.0396 225 H225 8.2996 15.9980 7.7931 H 1 <1> 0.0396 226 H226 4.9652 12.2510 5.8908 H 1 <1> 0.0631 227 H227 5.1563 8.6086 8.8623 H 1 <1> 0.0396 228 H228 5.5583 8.1446 7.1798 H 1 <1> 0.0396 229 H229 6.8561 8.6898 8.3038 H 1 <1> 0.0396 230 H230 7.4081 12.9221 7.6154 H 1 <1> 0.0572 231 H231 6.1558 14.0881 7.0526 H 1 <1> 0.0572 232 H232 5.0997 13.7643 11.6143 H 1 <1> 0.0396 233 H233 3.7669 13.2118 10.5531 H 1 <1> 0.0396 234 H234 5.0194 12.0459 11.1159 H 1 <1> 0.0396 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 104 1 5 4 5 1 6 5 105 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 106 1 11 8 9 1 12 9 107 1 13 9 4 1 14 9 10 1 15 10 11 1 16 11 12 2 17 11 13 1 18 13 14 1 19 14 15 1 20 15 16 1 21 16 17 2 22 16 18 1 23 18 19 1 24 19 20 1 25 20 21 1 26 21 22 1 27 22 23 1 28 23 24 1 29 24 25 1 30 25 26 1 31 26 27 1 32 27 28 1 33 28 29 1 34 29 30 1 35 14 31 1 36 31 32 1 37 32 33 1 38 33 34 1 39 34 35 1 40 35 36 1 41 36 37 1 42 37 38 1 43 38 39 1 44 39 40 1 45 40 41 1 46 8 42 1 47 42 43 1 48 43 44 2 49 43 45 1 50 45 46 1 51 46 47 1 52 47 48 1 53 48 49 2 54 48 50 1 55 50 51 1 56 51 52 1 57 52 53 1 58 53 54 1 59 54 55 1 60 55 56 1 61 56 57 1 62 57 58 1 63 58 59 1 64 59 60 1 65 46 61 1 66 61 62 1 67 62 63 1 68 63 64 1 69 64 65 1 70 65 66 1 71 66 67 1 72 67 68 1 73 68 69 1 74 69 70 1 75 70 71 1 76 7 72 1 77 5 73 1 78 73 74 1 79 74 75 1 80 75 76 1 81 76 77 1 82 77 108 1 83 77 78 1 84 78 109 1 85 78 79 1 86 79 110 1 87 79 80 1 88 80 75 1 89 79 81 1 90 81 82 1 91 82 83 2 92 82 84 1 93 78 85 1 94 85 86 1 95 86 87 2 96 86 88 1 97 77 89 1 98 89 90 1 99 90 91 1 100 91 92 2 101 91 93 1 102 89 94 1 103 94 95 1 104 95 96 1 105 96 97 2 106 96 98 1 107 75 99 1 108 99 100 1 109 99 101 1 110 1 102 1 111 1 103 1 112 7 111 1 113 13 112 1 114 13 113 1 115 14 114 1 116 18 115 1 117 18 116 1 118 19 117 1 119 19 118 1 120 20 119 1 121 20 120 1 122 21 121 1 123 21 122 1 124 22 123 1 125 22 124 1 126 23 125 1 127 23 126 1 128 24 127 1 129 24 128 1 130 25 129 1 131 25 130 1 132 26 131 1 133 26 132 1 134 27 133 1 135 27 134 1 136 28 135 1 137 28 136 1 138 29 137 1 139 29 138 1 140 30 139 1 141 30 140 1 142 30 141 1 143 31 142 1 144 31 143 1 145 32 144 1 146 32 145 1 147 33 146 1 148 33 147 1 149 34 148 1 150 34 149 1 151 35 150 1 152 35 151 1 153 36 152 1 154 36 153 1 155 37 154 1 156 37 155 1 157 38 156 1 158 38 157 1 159 39 158 1 160 39 159 1 161 40 160 1 162 40 161 1 163 41 162 1 164 41 163 1 165 41 164 1 166 42 165 1 167 45 166 1 168 45 167 1 169 46 168 1 170 50 169 1 171 50 170 1 172 51 171 1 173 51 172 1 174 52 173 1 175 52 174 1 176 53 175 1 177 53 176 1 178 54 177 1 179 54 178 1 180 55 179 1 181 55 180 1 182 56 181 1 183 56 182 1 184 57 183 1 185 57 184 1 186 58 185 1 187 58 186 1 188 59 187 1 189 59 188 1 190 60 189 1 191 60 190 1 192 60 191 1 193 61 192 1 194 61 193 1 195 62 194 1 196 62 195 1 197 63 196 1 198 63 197 1 199 64 198 1 200 64 199 1 201 65 200 1 202 65 201 1 203 66 202 1 204 66 203 1 205 67 204 1 206 67 205 1 207 68 206 1 208 68 207 1 209 69 208 1 210 69 209 1 211 70 210 1 212 70 211 1 213 71 212 1 214 71 213 1 215 71 214 1 216 72 215 1 217 73 216 1 218 73 217 1 219 80 218 1 220 80 219 1 221 84 220 1 222 84 221 1 223 84 222 1 224 88 223 1 225 88 224 1 226 88 225 1 227 89 226 1 228 93 227 1 229 93 228 1 230 93 229 1 231 94 230 1 232 94 231 1 233 98 232 1 234 98 233 1 235 98 234 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 40 43 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:34 2004 @MOLECULE 40 43 1 78 81 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.1892 2.3879 -0.6433 N.4 1 <1> 0.2458 2 C2 0.3580 1.6651 0.6255 C.3 1 <1> -0.0108 3 C3 1.8332 1.2774 0.8377 C.3 1 <1> 0.0505 4 C4 2.5624 2.3679 0.0312 C.3 1 <1> 0.0405 5 C5 1.5607 2.6468 -1.1047 C.3 1 <1> -0.0225 6 C6 3.8996 1.8968 -0.4886 C.ar 1 <1> -0.0227 7 C7 5.0685 2.5820 -0.1363 C.ar 1 <1> -0.0154 8 C8 6.3082 2.1452 -0.6182 C.ar 1 <1> 0.1051 9 C9 6.3790 1.0231 -1.4524 C.ar 1 <1> 0.1049 10 C10 5.2101 0.3378 -1.8047 C.ar 1 <1> -0.0187 11 C11 3.9704 0.7747 -1.3228 C.ar 1 <1> -0.0421 12 O12 7.6935 0.8136 -1.7768 O.3 1 <1> -0.3304 13 C13 8.3705 2.0351 -1.4695 C.3 1 <1> 0.1387 14 O14 7.5793 2.6216 -0.4328 O.3 1 <1> -0.3303 15 C15 2.2236 1.2862 2.2963 C.2 1 <1> 0.0527 16 O16 2.0443 2.2876 2.9697 O.co2 1 <1> -0.5459 17 O17 2.7589 0.2105 2.8428 O.co2 1 <1> -0.5459 18 C18 -0.5174 0.4127 0.6334 C.3 1 <1> 0.0107 19 C19 -0.7512 -0.0362 2.0752 C.3 1 <1> 0.0342 20 N20 -1.3008 -1.3995 2.0809 N.am 1 <1> -0.2851 21 C21 -1.1545 -2.3534 0.9720 C.3 1 <1> 0.0297 22 C22 -1.5894 -3.7288 1.5112 C.3 1 <1> -0.0236 23 C23 -2.4019 -3.3373 2.7595 C.3 1 <1> 0.0272 24 C24 -1.9919 -1.9221 3.0900 C.2 1 <1> 0.1958 25 O25 -2.2581 -1.3380 4.1392 O.2 1 <1> -0.3384 26 C26 -0.5547 1.5788 -1.6195 C.3 1 <1> 0.0474 27 C27 -2.0351 1.8268 -1.4549 C.2 1 <1> 0.2411 28 O28 -2.4487 2.4572 -0.4831 O.2 1 <1> -0.3325 29 N29 -2.8917 1.3636 -2.3607 N.am 1 <1> -0.2810 30 C30 -2.4627 0.3357 -3.3200 C.3 1 <1> 0.0293 31 C31 -3.0731 -1.0101 -2.9315 C.3 1 <1> -0.0333 32 C32 -2.7219 -2.0535 -3.9911 C.3 1 <1> -0.0541 33 C33 -3.3290 -3.3983 -3.6015 C.3 1 <1> -0.0652 34 C34 -4.2676 1.8794 -2.4025 C.3 1 <1> 0.0293 35 C35 -4.3373 3.0672 -3.3613 C.3 1 <1> -0.0333 36 C36 -5.7562 3.6342 -3.3675 C.3 1 <1> -0.0541 37 C37 -5.8377 4.7901 -4.3604 C.3 1 <1> -0.0652 38 H38 0.0127 2.2812 1.4531 H 1 <1> 0.0857 39 H39 2.0536 0.2767 0.4718 H 1 <1> 0.0408 40 H40 2.7661 3.2547 0.6278 H 1 <1> 0.0418 41 H41 -0.3103 3.2517 -0.5003 H 1 <1> 0.2043 42 H42 1.6362 3.6994 -1.4148 H 1 <1> 0.0821 43 H43 1.7763 1.9879 -1.9586 H 1 <1> 0.0821 44 H44 5.0137 3.4508 0.5096 H 1 <1> 0.0719 45 H45 5.2649 -0.5311 -2.4506 H 1 <1> 0.0716 46 H46 3.0653 0.2442 -1.5956 H 1 <1> 0.0696 47 H47 9.3905 1.8422 -1.1059 H 1 <1> 0.0800 48 H48 8.4039 2.7007 -2.3446 H 1 <1> 0.0800 49 H49 -1.4889 0.6337 0.1674 H 1 <1> 0.0339 50 H50 -0.0143 -0.3976 0.0854 H 1 <1> 0.0339 51 H51 0.2011 -0.0340 2.6256 H 1 <1> 0.0518 52 H52 -1.4687 0.6389 2.5644 H 1 <1> 0.0518 53 H53 -1.8009 -2.0667 0.1294 H 1 <1> 0.0516 54 H54 -0.1066 -2.4018 0.6412 H 1 <1> 0.0516 55 H55 -2.2202 -4.2671 0.7886 H 1 <1> 0.0290 56 H56 -0.7238 -4.3485 1.7881 H 1 <1> 0.0290 57 H57 -3.4808 -3.3729 2.5484 H 1 <1> 0.0375 58 H58 -2.1628 -4.0011 3.6034 H 1 <1> 0.0375 59 H59 -0.2580 1.8603 -2.6406 H 1 <1> 0.0930 60 H60 -0.3517 0.5110 -1.4508 H 1 <1> 0.0930 61 H61 -2.8044 0.6030 -4.3308 H 1 <1> 0.0516 62 H62 -1.3664 0.2467 -3.3060 H 1 <1> 0.0516 63 H63 -2.6689 -1.3371 -1.9622 H 1 <1> 0.0284 64 H64 -4.1676 -0.9195 -2.8701 H 1 <1> 0.0284 65 H65 -3.1301 -1.7475 -4.9656 H 1 <1> 0.0263 66 H66 -1.6295 -2.1625 -4.0596 H 1 <1> 0.0263 67 H67 -3.0717 -4.1432 -4.3689 H 1 <1> 0.0230 68 H68 -2.9232 -3.7267 -2.6333 H 1 <1> 0.0230 69 H69 -4.4238 -3.3117 -3.5393 H 1 <1> 0.0230 70 H70 -4.9499 1.0937 -2.7589 H 1 <1> 0.0516 71 H71 -4.5715 2.2133 -1.3994 H 1 <1> 0.0516 72 H72 -3.6413 3.8531 -3.0328 H 1 <1> 0.0284 73 H73 -4.0802 2.7402 -4.3796 H 1 <1> 0.0284 74 H74 -6.4687 2.8531 -3.6712 H 1 <1> 0.0263 75 H75 -6.0133 4.0071 -2.3651 H 1 <1> 0.0263 76 H76 -6.8616 5.1922 -4.3586 H 1 <1> 0.0230 77 H77 -5.1393 5.5873 -4.0661 H 1 <1> 0.0230 78 H78 -5.5948 4.4334 -5.3721 H 1 <1> 0.0230 @BOND 1 1 2 1 2 2 38 1 3 2 3 1 4 3 39 1 5 3 4 1 6 4 40 1 7 4 5 1 8 5 1 1 9 4 6 1 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 6 ar 16 9 12 1 17 12 13 1 18 13 14 1 19 14 8 1 20 3 15 1 21 15 16 1 22 15 17 1 23 2 18 1 24 18 19 1 25 19 20 1 26 20 21 1 27 21 22 1 28 22 23 1 29 23 24 1 30 24 20 1 31 24 25 2 32 1 26 1 33 26 27 1 34 27 28 2 35 27 29 1 36 29 30 1 37 30 31 1 38 31 32 1 39 32 33 1 40 29 34 1 41 34 35 1 42 35 36 1 43 36 37 1 44 1 41 1 45 5 42 1 46 5 43 1 47 7 44 1 48 10 45 1 49 11 46 1 50 13 47 1 51 13 48 1 52 18 49 1 53 18 50 1 54 19 51 1 55 19 52 1 56 21 53 1 57 21 54 1 58 22 55 1 59 22 56 1 60 23 57 1 61 23 58 1 62 26 59 1 63 26 60 1 64 30 61 1 65 30 62 1 66 31 63 1 67 31 64 1 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0.0866 14 H14 -1.8636 -0.5695 0.3722 H 1 <1> 0.0866 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 1 9 8 9 1 10 8 10 1 11 5 11 1 12 3 12 1 13 4 13 1 14 6 14 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 15 14 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:34 2004 @MOLECULE 15 14 1 35 34 1 0 0 SMALL GASTEIGER @ATOM 1 C1 2.4564 3.5235 -2.0197 C.3 1 <1> -0.0438 2 C2 3.2292 2.2776 -1.1203 C.2 1 <1> -0.0767 3 C3 2.5010 1.2906 -0.5806 C.2 1 <1> -0.0718 4 C4 1.0021 1.2722 -0.7621 C.3 1 <1> -0.0039 5 C5 0.3835 0.2697 0.2111 C.3 1 <1> 0.1285 6 C6 -1.0866 0.1119 -0.0956 C.2 1 <1> 0.2696 7 O7 -1.4405 -0.3201 -1.1803 O.2 1 <1> -0.2952 8 O8 -2.0093 0.4488 0.8305 O.3 1 <1> -0.3024 9 C9 -3.3877 0.2413 0.5112 C.3 1 <1> 0.0538 10 C10 -4.2566 0.7310 1.6662 C.3 1 <1> -0.0424 11 C11 1.0742 -1.0651 0.0654 C.2 1 <1> 0.1389 12 O12 1.4072 -1.4577 -1.0296 O.2 1 <1> -0.3374 13 C13 1.3492 -1.9101 1.2863 C.3 1 <1> 0.0056 14 C14 3.1794 0.1968 0.2090 C.3 1 <1> -0.0435 15 C15 4.9366 2.2986 -0.9135 C.3 1 <1> -0.0438 16 H16 3.2179 4.2325 -2.3767 H 1 <1> 0.0274 17 H17 1.9346 3.0919 -2.8865 H 1 <1> 0.0274 18 H18 1.7403 4.0593 -1.3794 H 1 <1> 0.0274 19 H19 0.5890 2.2705 -0.5553 H 1 <1> 0.0332 20 H20 0.7545 0.9695 -1.7902 H 1 <1> 0.0332 21 H21 0.5135 0.6235 1.2445 H 1 <1> 0.0602 22 H22 -3.6496 0.8060 -0.3957 H 1 <1> 0.0544 23 H23 -3.5767 -0.8307 0.3531 H 1 <1> 0.0544 24 H24 -5.3145 0.5679 1.4127 H 1 <1> 0.0250 25 H25 -4.0167 0.1688 2.5807 H 1 <1> 0.0250 26 H26 -4.0896 1.8055 1.8319 H 1 <1> 0.0250 27 H27 1.8544 -2.8361 0.9745 H 1 <1> 0.0357 28 H28 2.0021 -1.3627 1.9820 H 1 <1> 0.0357 29 H29 0.4032 -2.1685 1.7845 H 1 <1> 0.0357 30 H30 4.2627 0.3870 0.2266 H 1 <1> 0.0274 31 H31 2.8003 0.1892 1.2415 H 1 <1> 0.0274 32 H32 2.9947 -0.7782 -0.2655 H 1 <1> 0.0274 33 H33 5.2356 1.4257 -0.3146 H 1 <1> 0.0274 34 H34 5.4338 2.2479 -1.8934 H 1 <1> 0.0274 35 H35 5.2393 3.2153 -0.3863 H 1 <1> 0.0274 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 9 10 1 10 5 11 1 11 11 12 2 12 11 13 1 13 3 14 1 14 2 15 1 15 1 16 1 16 1 17 1 17 1 18 1 18 4 19 1 19 4 20 1 20 5 21 1 21 9 22 1 22 9 23 1 23 10 24 1 24 10 25 1 25 10 26 1 26 13 27 1 27 13 28 1 28 13 29 1 29 14 30 1 30 14 31 1 31 14 32 1 32 15 33 1 33 15 34 1 34 15 35 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 64 69 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:34 2004 @MOLECULE 64 69 1 106 111 1 0 0 SMALL GASTEIGER @ATOM 1 S1 6.2334 -0.4054 0.2130 S.3 1 <1> -0.0770 2 C2 6.5639 1.0155 1.2153 C.2 1 <1> 0.0893 3 N3 5.9828 0.0240 1.8635 N.2 1 <1> -0.2567 4 C4 4.9169 -0.7317 2.3669 C.2 1 <1> 0.1288 5 C5 5.1353 -1.3715 1.2099 C.2 1 <1> 0.0156 6 C6 4.1052 -0.3841 3.5545 C.2 1 <1> 0.2503 7 N7 2.9995 -0.9985 3.9656 N.am 1 <1> -0.2789 8 C8 1.8133 -0.9629 3.0982 C.3 1 <1> 0.1189 9 C9 0.7932 -0.0942 3.7946 C.2 1 <1> 0.2192 10 N10 -0.3403 0.4899 3.4166 N.am 1 <1> -0.2846 11 C11 -1.0417 0.7327 2.1478 C.3 1 <1> 0.1183 12 C12 -1.5234 2.1427 2.3931 C.2 1 <1> 0.2190 13 N13 -2.0093 3.1679 1.6984 N.am 1 <1> -0.2876 14 C14 -1.9252 3.5813 0.2902 C.3 1 <1> 0.1039 15 C15 -1.6016 5.0461 0.4617 C.2 1 <1> 0.2158 16 N16 -0.8946 5.9710 -0.1815 N.am 1 <1> -0.2844 17 C17 -0.0640 6.0378 -1.3927 C.3 1 <1> 0.1191 18 C18 0.9704 7.0291 -0.9169 C.2 1 <1> 0.2335 19 N19 2.2541 7.2975 -1.1401 N.am 1 <1> -0.2578 20 C20 3.5876 7.0548 -1.0275 C.2 1 <1> 0.1052 21 C21 4.3952 6.1636 -1.8898 C.2 1 <1> 0.2369 22 N22 5.5838 5.6465 -1.5932 N.am 1 <1> -0.2770 23 C23 6.3472 5.4246 -0.3559 C.3 1 <1> 0.1057 24 C24 6.7800 4.0038 -0.6249 C.2 1 <1> 0.2158 25 N25 7.0981 2.9140 0.0683 N.am 1 <1> -0.2869 26 C26 6.9293 2.4603 1.4571 C.3 1 <1> 0.0868 27 C27 5.8371 3.2270 2.1974 C.3 1 <1> -0.0340 28 O28 6.8623 3.7929 -1.8338 O.2 1 <1> -0.3363 29 C29 6.3076 5.1870 -2.7872 C.3 1 <1> 0.0178 30 O30 3.9211 5.8730 -2.9869 O.2 1 <1> -0.3368 31 C31 4.2343 7.6853 -0.0376 C.2 1 <1> -0.0726 32 O32 0.4925 7.8061 -0.0918 O.2 1 <1> -0.3293 33 C33 -0.8375 6.5290 -2.6155 C.3 1 <1> -0.0226 34 C34 -1.9620 5.5479 -2.9340 C.3 1 <1> -0.0626 35 O35 -2.1365 5.5092 1.4679 O.2 1 <1> -0.3363 36 O36 -1.4463 2.4304 3.5865 O.2 1 <1> -0.3360 37 C37 -2.1877 -0.2494 1.9094 C.3 1 <1> 0.0036 38 C38 -3.5013 0.4220 2.2313 C.2 1 <1> -0.0267 39 C39 -3.8983 0.8496 3.4376 C.2 1 <1> 0.0070 40 N40 -5.1370 1.4061 3.3623 N.pl3 1 <1> -0.3052 41 C41 -5.5931 1.3455 2.0242 C.ar 1 <1> 0.0586 42 C42 -4.5862 0.7285 1.2724 C.ar 1 <1> 0.0044 43 C43 -4.7608 0.5305 -0.1025 C.ar 1 <1> -0.0272 44 C44 -5.9424 0.9496 -0.7256 C.ar 1 <1> 0.0605 45 C45 -6.9494 1.5667 0.0262 C.ar 1 <1> -0.0341 46 C46 -6.7747 1.7646 1.4011 C.ar 1 <1> -0.0329 47 O47 -6.1132 0.7559 -2.0710 O.3 1 <1> -0.3668 48 C48 -7.3180 1.2390 -2.6712 C.3 1 <1> 0.0305 49 O49 1.0727 0.1212 4.9729 O.2 1 <1> -0.3360 50 C50 1.2582 -2.3748 2.9157 C.3 1 <1> 0.0030 51 C51 1.9844 -3.0585 1.7820 C.2 1 <1> -0.0299 52 C52 2.3052 -2.5115 0.6016 C.2 1 <1> 0.0054 53 N53 2.9555 -3.4133 -0.1817 N.pl3 1 <1> -0.3080 54 C54 3.0751 -4.6362 0.5201 C.ar 1 <1> 0.0512 55 C55 2.4724 -4.4557 1.7708 C.ar 1 <1> -0.0050 56 C56 2.4396 -5.5104 2.6908 C.ar 1 <1> -0.0605 57 C57 3.0096 -6.7457 2.3601 C.ar 1 <1> -0.0689 58 C58 3.6123 -6.9262 1.1095 C.ar 1 <1> -0.0673 59 C59 3.6450 -5.8714 0.1894 C.ar 1 <1> -0.0419 60 O60 4.4919 0.5689 4.2292 O.2 1 <1> -0.3277 61 H61 2.0716 -0.5316 2.1334 H 1 <1> 0.0667 62 H62 -0.3852 0.6573 1.2835 H 1 <1> 0.0667 63 H63 0.3662 5.0758 -1.6631 H 1 <1> 0.0673 64 H64 7.8367 2.5701 2.0472 H 1 <1> 0.0649 65 H65 4.7060 -2.3318 0.9282 H 1 <1> 0.0818 66 H66 2.9757 -1.4740 4.8450 H 1 <1> 0.1805 67 H67 -0.8457 0.8590 4.1966 H 1 <1> 0.1797 68 H68 -2.5512 3.7956 2.2573 H 1 <1> 0.1794 69 H69 -1.1211 3.0571 -0.2470 H 1 <1> 0.0627 70 H70 -2.8802 3.4447 -0.2382 H 1 <1> 0.0627 71 H71 -0.9401 6.8560 0.2818 H 1 <1> 0.1797 72 H72 2.2201 8.1320 -1.6901 H 1 <1> 0.1978 73 H73 7.2096 6.1014 -0.2654 H 1 <1> 0.0628 74 H74 5.7198 5.4941 0.5449 H 1 <1> 0.0628 75 H75 7.5688 2.2346 -0.4945 H 1 <1> 0.1797 76 H76 5.7622 2.8411 3.2248 H 1 <1> 0.0258 77 H77 6.0891 4.2971 2.2343 H 1 <1> 0.0258 78 H78 4.8709 3.0865 1.6907 H 1 <1> 0.0258 79 H79 5.6893 5.3786 -3.6766 H 1 <1> 0.0479 80 H80 7.2559 5.7357 -2.8853 H 1 <1> 0.0479 81 H81 6.5048 4.1073 -2.7139 H 1 <1> 0.0479 82 H82 5.3031 7.5292 0.1007 H 1 <1> 0.0519 83 H83 3.6910 8.3538 0.6286 H 1 <1> 0.0519 84 H84 -1.2749 7.5167 -2.4081 H 1 <1> 0.0291 85 H85 -0.1637 6.5918 -3.4826 H 1 <1> 0.0291 86 H86 -2.5133 5.9087 -3.8148 H 1 <1> 0.0231 87 H87 -1.5424 4.5556 -3.1559 H 1 <1> 0.0231 88 H88 -2.6537 5.4805 -2.0814 H 1 <1> 0.0231 89 H89 -2.1971 -0.5628 0.8551 H 1 <1> 0.0336 90 H90 -2.0678 -1.1277 2.5607 H 1 <1> 0.0336 91 H91 -3.3111 0.7635 4.3507 H 1 <1> 0.0721 92 H92 -5.6600 1.8078 4.1535 H 1 <1> 0.1880 93 H93 -3.9811 0.0527 -0.6846 H 1 <1> 0.0640 94 H94 -7.8643 1.8912 -0.4562 H 1 <1> 0.0635 95 H95 -7.5544 2.2424 1.9833 H 1 <1> 0.0637 96 H96 -7.3007 1.0066 -3.7462 H 1 <1> 0.0489 97 H97 -8.1887 0.7477 -2.2126 H 1 <1> 0.0489 98 H98 -7.3909 2.3289 -2.5415 H 1 <1> 0.0489 99 H99 1.4085 -2.9567 3.8370 H 1 <1> 0.0334 100 H100 0.1863 -2.3258 2.6737 H 1 <1> 0.0334 101 H101 2.0770 -1.4874 0.3100 H 1 <1> 0.0718 102 H102 3.3052 -3.2346 -1.1339 H 1 <1> 0.1869 103 H103 1.9729 -5.3707 3.6592 H 1 <1> 0.0581 104 H104 2.9842 -7.5624 3.0725 H 1 <1> 0.0575 105 H105 4.0537 -7.8826 0.8535 H 1 <1> 0.0576 106 H106 4.1116 -6.0112 -0.7790 H 1 <1> 0.0599 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 4 6 1 7 6 7 1 8 7 8 1 9 8 61 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 62 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 1 18 15 16 1 19 16 17 1 20 17 63 1 21 17 18 1 22 18 19 1 23 19 20 1 24 20 21 1 25 21 22 1 26 22 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 64 1 31 26 2 1 32 26 27 1 33 24 28 2 34 22 29 1 35 21 30 2 36 20 31 2 37 18 32 2 38 17 33 1 39 33 34 1 40 15 35 2 41 12 36 2 42 11 37 1 43 37 38 1 44 38 39 2 45 39 40 1 46 40 41 1 47 41 42 ar 48 42 38 1 49 42 43 ar 50 43 44 ar 51 44 45 ar 52 45 46 ar 53 46 41 ar 54 44 47 1 55 47 48 1 56 9 49 2 57 8 50 1 58 50 51 1 59 51 52 2 60 52 53 1 61 53 54 1 62 54 55 ar 63 55 51 1 64 55 56 ar 65 56 57 ar 66 57 58 ar 67 58 59 ar 68 59 54 ar 69 6 60 2 70 5 65 1 71 7 66 1 72 10 67 1 73 13 68 1 74 14 69 1 75 14 70 1 76 16 71 1 77 19 72 1 78 23 73 1 79 23 74 1 80 25 75 1 81 27 76 1 82 27 77 1 83 27 78 1 84 29 79 1 85 29 80 1 86 29 81 1 87 31 82 1 88 31 83 1 89 33 84 1 90 33 85 1 91 34 86 1 92 34 87 1 93 34 88 1 94 37 89 1 95 37 90 1 96 39 91 1 97 40 92 1 98 43 93 1 99 45 94 1 100 46 95 1 101 48 96 1 102 48 97 1 103 48 98 1 104 50 99 1 105 50 100 1 106 52 101 1 107 53 102 1 108 56 103 1 109 57 104 1 110 58 105 1 111 59 106 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 63 68 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:34 2004 @MOLECULE 63 68 1 103 108 1 0 0 SMALL GASTEIGER @ATOM 1 S1 6.2334 -0.4054 0.2130 S.3 1 <1> -0.0770 2 C2 6.5639 1.0155 1.2153 C.2 1 <1> 0.0893 3 N3 5.9828 0.0240 1.8635 N.2 1 <1> -0.2567 4 C4 4.9169 -0.7317 2.3669 C.2 1 <1> 0.1288 5 C5 5.1353 -1.3715 1.2099 C.2 1 <1> 0.0156 6 C6 4.1052 -0.3841 3.5545 C.2 1 <1> 0.2503 7 N7 2.9995 -0.9984 3.9656 N.am 1 <1> -0.2789 8 C8 1.8133 -0.9629 3.0982 C.3 1 <1> 0.1189 9 C9 0.7932 -0.0942 3.7946 C.2 1 <1> 0.2192 10 N10 -0.3403 0.4899 3.4166 N.am 1 <1> -0.2846 11 C11 -1.0417 0.7327 2.1478 C.3 1 <1> 0.1183 12 C12 -1.5234 2.1427 2.3931 C.2 1 <1> 0.2190 13 N13 -2.0093 3.1679 1.6984 N.am 1 <1> -0.2876 14 C14 -1.9252 3.5813 0.2902 C.3 1 <1> 0.1039 15 C15 -1.6016 5.0461 0.4617 C.2 1 <1> 0.2158 16 N16 -0.8946 5.9710 -0.1815 N.am 1 <1> -0.2847 17 C17 -0.0640 6.0378 -1.3927 C.3 1 <1> 0.1165 18 C18 0.9704 7.0291 -0.9169 C.2 1 <1> 0.2332 19 N19 2.2541 7.2975 -1.1401 N.am 1 <1> -0.2578 20 C20 3.5876 7.0548 -1.0275 C.2 1 <1> 0.1052 21 C21 4.3952 6.1636 -1.8898 C.2 1 <1> 0.2369 22 N22 5.5838 5.6465 -1.5932 N.am 1 <1> -0.2770 23 C23 6.3472 5.4246 -0.3559 C.3 1 <1> 0.1057 24 C24 6.7800 4.0038 -0.6249 C.2 1 <1> 0.2158 25 N25 7.0981 2.9140 0.0683 N.am 1 <1> -0.2869 26 C26 6.9293 2.4603 1.4571 C.3 1 <1> 0.0868 27 C27 5.8371 3.2270 2.1974 C.3 1 <1> -0.0340 28 O28 6.8623 3.7929 -1.8338 O.2 1 <1> -0.3363 29 C29 6.3076 5.1870 -2.7872 C.3 1 <1> 0.0178 30 O30 3.9211 5.8730 -2.9869 O.2 1 <1> -0.3368 31 C31 4.2343 7.6853 -0.0376 C.2 1 <1> -0.0726 32 O32 0.4925 7.8061 -0.0918 O.2 1 <1> -0.3293 33 C33 -0.8364 6.5284 -2.6139 C.3 1 <1> -0.0319 34 O34 -2.1365 5.5092 1.4679 O.2 1 <1> -0.3363 35 O35 -1.4463 2.4304 3.5865 O.2 1 <1> -0.3360 36 C36 -2.1877 -0.2494 1.9094 C.3 1 <1> 0.0036 37 C37 -3.5013 0.4220 2.2313 C.2 1 <1> -0.0267 38 C38 -3.8983 0.8496 3.4376 C.2 1 <1> 0.0070 39 N39 -5.1370 1.4061 3.3623 N.pl3 1 <1> -0.3052 40 C40 -5.5931 1.3455 2.0242 C.ar 1 <1> 0.0586 41 C41 -4.5862 0.7285 1.2724 C.ar 1 <1> 0.0044 42 C42 -4.7608 0.5305 -0.1025 C.ar 1 <1> -0.0272 43 C43 -5.9424 0.9496 -0.7256 C.ar 1 <1> 0.0605 44 C44 -6.9494 1.5667 0.0262 C.ar 1 <1> -0.0341 45 C45 -6.7747 1.7646 1.4011 C.ar 1 <1> -0.0329 46 O46 -6.1132 0.7559 -2.0710 O.3 1 <1> -0.3668 47 C47 -7.3180 1.2390 -2.6712 C.3 1 <1> 0.0305 48 O48 1.0727 0.1212 4.9729 O.2 1 <1> -0.3360 49 C49 1.2582 -2.3748 2.9157 C.3 1 <1> 0.0030 50 C50 1.9844 -3.0585 1.7820 C.2 1 <1> -0.0299 51 C51 2.3052 -2.5115 0.6016 C.2 1 <1> 0.0054 52 N52 2.9555 -3.4133 -0.1817 N.pl3 1 <1> -0.3080 53 C53 3.0751 -4.6362 0.5201 C.ar 1 <1> 0.0512 54 C54 2.4724 -4.4557 1.7708 C.ar 1 <1> -0.0050 55 C55 2.4396 -5.5104 2.6908 C.ar 1 <1> -0.0605 56 C56 3.0096 -6.7457 2.3601 C.ar 1 <1> -0.0689 57 C57 3.6123 -6.9262 1.1095 C.ar 1 <1> -0.0673 58 C58 3.6450 -5.8714 0.1894 C.ar 1 <1> -0.0419 59 O59 4.4919 0.5689 4.2292 O.2 1 <1> -0.3277 60 H60 2.0716 -0.5316 2.1334 H 1 <1> 0.0667 61 H61 -0.3852 0.6573 1.2835 H 1 <1> 0.0667 62 H62 0.3662 5.0758 -1.6631 H 1 <1> 0.0670 63 H63 7.8367 2.5701 2.0472 H 1 <1> 0.0649 64 H64 4.7060 -2.3318 0.9282 H 1 <1> 0.0818 65 H65 2.9757 -1.4738 4.8451 H 1 <1> 0.1805 66 H66 -0.8457 0.8590 4.1966 H 1 <1> 0.1797 67 H67 -2.5512 3.7956 2.2573 H 1 <1> 0.1794 68 H68 -1.1211 3.0571 -0.2470 H 1 <1> 0.0627 69 H69 -2.8802 3.4447 -0.2382 H 1 <1> 0.0627 70 H70 -0.9401 6.8560 0.2818 H 1 <1> 0.1797 71 H71 2.2201 8.1320 -1.6901 H 1 <1> 0.1978 72 H72 7.2096 6.1014 -0.2654 H 1 <1> 0.0628 73 H73 5.7198 5.4941 0.5449 H 1 <1> 0.0628 74 H74 7.5688 2.2346 -0.4945 H 1 <1> 0.1797 75 H75 5.7622 2.8411 3.2248 H 1 <1> 0.0258 76 H76 6.0891 4.2971 2.2343 H 1 <1> 0.0258 77 H77 4.8709 3.0865 1.6907 H 1 <1> 0.0258 78 H78 5.6893 5.3786 -3.6766 H 1 <1> 0.0479 79 H79 7.2559 5.7357 -2.8853 H 1 <1> 0.0479 80 H80 6.5048 4.1073 -2.7139 H 1 <1> 0.0479 81 H81 5.3031 7.5292 0.1007 H 1 <1> 0.0519 82 H82 3.6910 8.3538 0.6286 H 1 <1> 0.0519 83 H83 -0.1585 6.5541 -3.4798 H 1 <1> 0.0258 84 H84 -1.6691 5.8434 -2.8311 H 1 <1> 0.0258 85 H85 -1.2225 7.5420 -2.4312 H 1 <1> 0.0258 86 H86 -2.1971 -0.5628 0.8551 H 1 <1> 0.0336 87 H87 -2.0678 -1.1277 2.5607 H 1 <1> 0.0336 88 H88 -3.3111 0.7635 4.3507 H 1 <1> 0.0721 89 H89 -5.6600 1.8078 4.1535 H 1 <1> 0.1880 90 H90 -3.9811 0.0527 -0.6846 H 1 <1> 0.0640 91 H91 -7.8643 1.8912 -0.4562 H 1 <1> 0.0635 92 H92 -7.5544 2.2424 1.9833 H 1 <1> 0.0637 93 H93 -7.3007 1.0066 -3.7462 H 1 <1> 0.0489 94 H94 -8.1887 0.7477 -2.2126 H 1 <1> 0.0489 95 H95 -7.3909 2.3289 -2.5415 H 1 <1> 0.0489 96 H96 1.4085 -2.9567 3.8370 H 1 <1> 0.0334 97 H97 0.1863 -2.3258 2.6737 H 1 <1> 0.0334 98 H98 2.0770 -1.4874 0.3100 H 1 <1> 0.0718 99 H99 3.3052 -3.2346 -1.1339 H 1 <1> 0.1869 100 H100 1.9729 -5.3707 3.6592 H 1 <1> 0.0581 101 H101 2.9842 -7.5624 3.0725 H 1 <1> 0.0575 102 H102 4.0537 -7.8826 0.8535 H 1 <1> 0.0576 103 H103 4.1116 -6.0112 -0.7790 H 1 <1> 0.0599 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 4 6 1 7 6 7 1 8 7 8 1 9 8 60 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 61 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 1 18 15 16 1 19 16 17 1 20 17 62 1 21 17 18 1 22 18 19 1 23 19 20 1 24 20 21 1 25 21 22 1 26 22 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 63 1 31 26 2 1 32 26 27 1 33 24 28 2 34 22 29 1 35 21 30 2 36 20 31 2 37 18 32 2 38 17 33 1 39 15 34 2 40 12 35 2 41 11 36 1 42 36 37 1 43 37 38 2 44 38 39 1 45 39 40 1 46 40 41 ar 47 41 37 1 48 41 42 ar 49 42 43 ar 50 43 44 ar 51 44 45 ar 52 45 40 ar 53 43 46 1 54 46 47 1 55 9 48 2 56 8 49 1 57 49 50 1 58 50 51 2 59 51 52 1 60 52 53 1 61 53 54 ar 62 54 50 1 63 54 55 ar 64 55 56 ar 65 56 57 ar 66 57 58 ar 67 58 53 ar 68 6 59 2 69 5 64 1 70 7 65 1 71 10 66 1 72 13 67 1 73 14 68 1 74 14 69 1 75 16 70 1 76 19 71 1 77 23 72 1 78 23 73 1 79 25 74 1 80 27 75 1 81 27 76 1 82 27 77 1 83 29 78 1 84 29 79 1 85 29 80 1 86 31 81 1 87 31 82 1 88 33 83 1 89 33 84 1 90 33 85 1 91 36 86 1 92 36 87 1 93 38 88 1 94 39 89 1 95 42 90 1 96 44 91 1 97 45 92 1 98 47 93 1 99 47 94 1 100 47 95 1 101 49 96 1 102 49 97 1 103 51 98 1 104 52 99 1 105 55 100 1 106 56 101 1 107 57 102 1 108 58 103 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 10 9 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:34 2004 @MOLECULE 10 9 1 22 21 1 0 0 SMALL GASTEIGER @ATOM 1 C1 0.4949 1.8363 0.9473 C.3 1 <1> -0.0372 2 C2 1.0204 0.1500 0.8334 C.3 1 <1> 0.1221 3 C3 0.1002 -0.6022 -0.0980 C.2 1 <1> 0.2690 4 O4 0.5656 -1.2830 -0.9970 O.2 1 <1> -0.2952 5 O5 -1.2376 -0.5212 0.0640 O.3 1 <1> -0.3025 6 C6 -2.0723 -1.0510 -0.9691 C.3 1 <1> 0.0538 7 C7 -3.5151 -1.1127 -0.4759 C.3 1 <1> -0.0424 8 C8 2.4313 0.0976 0.2977 C.2 1 <1> 0.1383 9 O9 2.6231 -0.0406 -0.8889 O.2 1 <1> -0.3374 10 C10 3.6026 0.2176 1.2430 C.3 1 <1> 0.0055 11 H11 -0.5330 1.8655 1.3380 H 1 <1> 0.0251 12 H12 1.1543 2.3892 1.6324 H 1 <1> 0.0251 13 H13 0.5128 2.3029 -0.0486 H 1 <1> 0.0251 14 H14 1.0038 -0.3145 1.8304 H 1 <1> 0.0596 15 H15 -2.0266 -0.4013 -1.8555 H 1 <1> 0.0544 16 H16 -1.7420 -2.0669 -1.2313 H 1 <1> 0.0544 17 H17 -4.1499 -1.5210 -1.2760 H 1 <1> 0.0250 18 H18 -3.5828 -1.7683 0.4047 H 1 <1> 0.0250 19 H19 -3.8674 -0.1027 -0.2195 H 1 <1> 0.0250 20 H20 4.5367 0.1567 0.6653 H 1 <1> 0.0357 21 H21 3.5663 1.1856 1.7642 H 1 <1> 0.0357 22 H22 3.5798 -0.6034 1.9747 H 1 <1> 0.0357 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 5 6 1 6 6 7 1 7 2 8 1 8 8 9 2 9 8 10 1 10 1 11 1 11 1 12 1 12 1 13 1 13 2 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 7 19 1 19 10 20 1 20 10 21 1 21 10 22 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 16 17 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:34 2004 @MOLECULE 16 17 1 34 35 1 0 0 SMALL GASTEIGER @ATOM 1 C1 1.7101 -1.5927 3.0837 C.3 1 <1> -0.0404 2 C2 1.4099 -0.5096 1.7554 C.ar 1 <1> -0.0331 3 C3 2.4764 0.1592 1.1428 C.ar 1 <1> 0.0394 4 C4 2.2349 1.0307 0.0740 C.ar 1 <1> -0.0331 5 C5 0.9269 1.2334 -0.3821 C.ar 1 <1> -0.0523 6 C6 -0.1396 0.5646 0.2305 C.ar 1 <1> 0.0293 7 C7 0.1019 -0.3069 1.2993 C.ar 1 <1> -0.0523 8 C8 -1.5224 0.7789 -0.2516 C.2 1 <1> 0.2186 9 O9 -1.7303 1.5113 -1.2177 O.2 1 <1> -0.3362 10 N10 -2.5402 0.1795 0.3596 N.am 1 <1> -0.2946 11 C11 -3.9086 0.3544 -0.1481 C.3 1 <1> 0.0375 12 C12 -5.0241 0.4451 0.8355 C.3 1 <1> -0.0284 13 C13 -4.8686 -0.7759 -0.0042 C.3 1 <1> -0.0284 14 C14 3.5604 1.8619 -0.6874 C.3 1 <1> -0.0404 15 N15 3.7984 -0.0457 1.6038 N.pl3 1 <1> -0.3342 16 C16 4.0517 -0.9583 2.7279 C.3 1 <1> 0.0092 17 H17 0.7534 -2.0156 3.4242 H 1 <1> 0.0272 18 H18 2.3682 -2.4119 2.7584 H 1 <1> 0.0272 19 H19 2.1762 -1.0452 3.9161 H 1 <1> 0.0272 20 H20 0.7399 1.9082 -1.2096 H 1 <1> 0.0582 21 H21 -0.7239 -0.8247 1.7737 H 1 <1> 0.0582 22 H22 -2.3746 -0.3902 1.1646 H 1 <1> 0.1785 23 H23 -3.9104 0.9660 -1.0624 H 1 <1> 0.0550 24 H24 -4.8148 0.3909 1.9140 H 1 <1> 0.0288 25 H25 -5.8687 1.1252 0.6511 H 1 <1> 0.0288 26 H26 -4.5307 -1.7189 0.4502 H 1 <1> 0.0288 27 H27 -5.5846 -0.9846 -0.8128 H 1 <1> 0.0288 28 H28 4.4978 1.5722 -0.1901 H 1 <1> 0.0272 29 H29 3.6175 1.5828 -1.7498 H 1 <1> 0.0272 30 H30 3.4256 2.9494 -0.5921 H 1 <1> 0.0272 31 H31 4.5833 0.4447 1.1517 H 1 <1> 0.1704 32 H32 5.1320 -0.9817 2.9338 H 1 <1> 0.0470 33 H33 3.5237 -0.6036 3.6253 H 1 <1> 0.0470 34 H34 3.7141 -1.9731 2.4706 H 1 <1> 0.0470 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 2 10 8 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 11 1 15 4 14 1 16 3 15 1 17 15 16 1 18 1 17 1 19 1 18 1 20 1 19 1 21 5 20 1 22 7 21 1 23 10 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 13 26 1 28 13 27 1 29 14 28 1 30 14 29 1 31 14 30 1 32 15 31 1 33 16 32 1 34 16 33 1 35 16 34 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 32 37 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:34 2004 @MOLECULE 32 37 1 49 54 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -1.0405 0.8437 -0.9858 S.o2 1 <1> 0.0878 2 O2 -1.0816 -0.5721 -0.7892 O.2 1 <1> -0.1827 3 O3 -0.5796 1.1280 -2.3094 O.2 1 <1> -0.1827 4 O4 -2.4842 1.4427 -0.7926 O.3 1 <1> -0.1915 5 C5 -3.4903 0.9665 -1.5913 C.2 1 <1> 0.1409 6 C6 -4.2819 -0.1034 -1.1569 C.ar 1 <1> 0.0966 7 N7 -4.0461 -0.6536 0.0420 N.ar 1 <1> -0.2776 8 C8 -4.7753 -1.6790 0.5029 C.ar 1 <1> 0.0156 9 C9 -5.8185 -2.2141 -0.2621 C.ar 1 <1> -0.0365 10 C10 -6.0896 -1.6608 -1.5193 C.ar 1 <1> -0.0433 11 C11 -5.3100 -0.5901 -1.9731 C.ar 1 <1> 0.0115 12 C12 -5.5466 -0.0069 -3.2236 C.2 1 <1> -0.0477 13 C13 -4.7550 1.0631 -3.6580 C.2 1 <1> -0.0542 14 C14 -3.7269 1.5497 -2.8419 C.2 1 <1> -0.0173 15 C15 0.1062 1.6000 0.2385 C.ar 1 <1> 0.1475 16 C16 1.4546 1.2240 0.2599 C.ar 1 <1> 0.0835 17 C17 2.3270 1.7994 1.1914 C.ar 1 <1> 0.0551 18 C18 1.8511 2.7508 2.1015 C.ar 1 <1> -0.0346 19 C19 0.5027 3.1267 2.0801 C.ar 1 <1> -0.0457 20 C20 -0.3698 2.5513 1.1486 C.ar 1 <1> -0.0170 21 C21 3.7493 1.3902 1.1997 C.2 1 <1> 0.1869 22 C22 4.2049 0.3808 0.2179 C.2 1 <1> 0.1096 23 C23 3.3635 -0.1653 -0.6707 C.2 1 <1> 0.1097 24 C24 1.9342 0.2163 -0.7122 C.2 1 <1> 0.1891 25 O25 1.1675 -0.2891 -1.5306 O.2 1 <1> -0.3406 26 N26 3.8325 -1.0889 -1.5520 N.pl3 1 <1> -0.3139 27 C27 3.2826 -1.0746 -2.8635 C.3 1 <1> 0.0402 28 C28 2.9631 -2.1609 -1.8951 C.3 1 <1> 0.0402 29 N29 5.5099 -0.0020 0.2174 N.pl3 1 <1> -0.3139 30 C30 6.2368 0.1663 -0.9934 C.3 1 <1> 0.0402 31 C31 6.4900 1.0283 0.1951 C.3 1 <1> 0.0402 32 O32 4.5376 1.8795 2.0072 O.2 1 <1> -0.3407 33 H33 -4.5552 -2.0984 1.4780 H 1 <1> 0.0907 34 H34 -6.4070 -3.0436 0.1130 H 1 <1> 0.0685 35 H35 -6.8915 -2.0557 -2.1325 H 1 <1> 0.0642 36 H36 -6.3463 -0.3855 -3.8584 H 1 <1> 0.0635 37 H37 -4.9390 1.5168 -4.6307 H 1 <1> 0.0627 38 H38 -3.1111 2.3819 -3.1798 H 1 <1> 0.0691 39 H39 2.5266 3.1964 2.8227 H 1 <1> 0.0697 40 H40 0.1342 3.8633 2.7848 H 1 <1> 0.0688 41 H41 -1.4139 2.8424 1.1321 H 1 <1> 0.0712 42 H42 2.5099 -0.3402 -3.1346 H 1 <1> 0.0521 43 H43 3.9179 -1.2898 -3.7353 H 1 <1> 0.0521 44 H44 1.9648 -2.2221 -1.4374 H 1 <1> 0.0521 45 H45 3.3727 -3.1717 -2.0381 H 1 <1> 0.0521 46 H46 6.9881 -0.5768 -1.2989 H 1 <1> 0.0521 47 H47 5.7468 0.5914 -1.8817 H 1 <1> 0.0521 48 H48 7.4158 0.9139 0.7780 H 1 <1> 0.0521 49 H49 6.1745 2.0821 0.1952 H 1 <1> 0.0521 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 1 5 5 6 1 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 11 ar 11 11 6 ar 12 11 12 1 13 12 13 2 14 13 14 1 15 14 5 2 16 1 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 15 ar 23 17 21 1 24 21 22 1 25 22 23 2 26 23 24 1 27 24 16 1 28 24 25 2 29 23 26 1 30 26 27 1 31 27 28 1 32 28 26 1 33 22 29 1 34 29 30 1 35 30 31 1 36 31 29 1 37 21 32 2 38 8 33 1 39 9 34 1 40 10 35 1 41 12 36 1 42 13 37 1 43 14 38 1 44 18 39 1 45 19 40 1 46 20 41 1 47 27 42 1 48 27 43 1 49 28 44 1 50 28 45 1 51 30 46 1 52 30 47 1 53 31 48 1 54 31 49 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 24 27 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:34 2004 @MOLECULE 24 27 1 52 55 1 0 0 SMALL GASTEIGER @ATOM 1 C1 -2.1443 1.6079 3.0068 C.3 1 <1> -0.0397 2 C2 -1.3277 1.8231 1.4855 C.ar 1 <1> -0.0501 3 C3 -0.9235 0.7066 0.7439 C.ar 1 <1> -0.0542 4 C4 -0.2665 0.8798 -0.4802 C.ar 1 <1> -0.0297 5 C5 -0.0137 2.1695 -0.9626 C.ar 1 <1> -0.0427 6 C6 -0.4178 3.2860 -0.2210 C.ar 1 <1> -0.0580 7 C7 -1.0749 3.1128 1.0031 C.ar 1 <1> -0.0586 8 C8 0.6794 2.5281 -2.2554 C.3 1 <1> -0.0234 9 C9 1.3398 1.6183 -3.3079 C.3 1 <1> -0.0234 10 C10 2.0126 0.4029 -2.7160 C.ar 1 <1> -0.0427 11 C11 1.4734 -0.4850 -1.7775 C.ar 1 <1> -0.0299 12 C12 2.2318 -1.5715 -1.3255 C.ar 1 <1> -0.0572 13 C13 3.5294 -1.7701 -1.8119 C.ar 1 <1> -0.0614 14 C14 4.0687 -0.8821 -2.7504 C.ar 1 <1> -0.0615 15 C15 3.3103 0.2044 -3.2025 C.ar 1 <1> -0.0583 16 C16 0.1007 -0.4220 -1.1514 C.3 1 <1> 0.0395 17 C17 -0.9083 -0.6183 -2.2981 C.3 1 <1> -0.0304 18 C18 -2.2836 -1.0181 -1.7322 C.3 1 <1> -0.0045 19 C19 -2.1884 -2.3254 -0.9238 C.3 1 <1> -0.0025 20 C20 -0.9944 -2.3600 -0.0001 C.2 1 <1> -0.0392 21 C21 0.0330 -1.5058 -0.1021 C.2 1 <1> -0.0680 22 N22 -3.4228 -2.5250 -0.1510 N.4 1 <1> 0.2359 23 C23 -4.5867 -2.2798 -1.0148 C.3 1 <1> -0.0428 24 C24 -3.4682 -3.9055 0.3521 C.3 1 <1> -0.0428 25 H25 -2.2474 0.5315 3.2088 H 1 <1> 0.0278 26 H26 -1.5587 2.0695 3.8155 H 1 <1> 0.0278 27 H27 -3.1454 2.0615 2.9626 H 1 <1> 0.0278 28 H28 -1.1192 -0.2920 1.1175 H 1 <1> 0.0623 29 H29 -0.2219 4.2846 -0.5945 H 1 <1> 0.0620 30 H30 -1.3879 3.9773 1.5773 H 1 <1> 0.0620 31 H31 -0.0775 3.0810 -2.8310 H 1 <1> 0.0316 32 H32 1.4915 3.2065 -1.9550 H 1 <1> 0.0316 33 H33 0.5680 1.2687 -4.0093 H 1 <1> 0.0316 34 H34 2.1033 2.1970 -3.8484 H 1 <1> 0.0316 35 H35 1.8142 -2.2590 -0.5989 H 1 <1> 0.0621 36 H36 4.1166 -2.6114 -1.4619 H 1 <1> 0.0618 37 H37 5.0735 -1.0358 -3.1270 H 1 <1> 0.0618 38 H38 3.7278 0.8919 -3.9292 H 1 <1> 0.0620 39 H39 -1.0174 0.3211 -2.8598 H 1 <1> 0.0282 40 H40 -0.5566 -1.4169 -2.9677 H 1 <1> 0.0282 41 H41 -2.6515 -0.2226 -1.0675 H 1 <1> 0.0324 42 H42 -2.9904 -1.1709 -2.5611 H 1 <1> 0.0324 43 H43 -2.0986 -3.1617 -1.6327 H 1 <1> 0.0898 44 H44 -0.9670 -3.1140 0.7852 H 1 <1> 0.0625 45 H45 0.8569 -1.5974 0.6041 H 1 <1> 0.0583 46 H46 -3.4405 -1.8937 0.6346 H 1 <1> 0.2034 47 H47 -5.5055 -2.4312 -0.4292 H 1 <1> 0.0778 48 H48 -4.5659 -1.2451 -1.3874 H 1 <1> 0.0778 49 H49 -4.5810 -2.9832 -1.8605 H 1 <1> 0.0778 50 H50 -2.5945 -4.0805 0.9971 H 1 <1> 0.0778 51 H51 -4.3845 -4.0603 0.9406 H 1 <1> 0.0778 52 H52 -3.4392 -4.6127 -0.4899 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 10 ar 17 11 16 1 18 16 4 1 19 16 17 1 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 2 24 21 16 1 25 19 22 1 26 22 23 1 27 22 24 1 28 1 25 1 29 1 26 1 30 1 27 1 31 3 28 1 32 6 29 1 33 7 30 1 34 8 31 1 35 8 32 1 36 9 33 1 37 9 34 1 38 12 35 1 39 13 36 1 40 14 37 1 41 15 38 1 42 17 39 1 43 17 40 1 44 18 41 1 45 18 42 1 46 19 43 1 47 20 44 1 48 21 45 1 49 22 46 1 50 23 47 1 51 23 48 1 52 23 49 1 53 24 50 1 54 24 51 1 55 24 52 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 67 69 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:34 2004 @MOLECULE 67 69 1 124 126 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -6.0183 0.5138 0.4300 N.4 1 <1> 0.2351 2 C2 -4.8344 1.0574 -0.2510 C.3 1 <1> 0.0124 3 C3 -3.7693 1.4579 0.7864 C.3 1 <1> 0.1482 4 C4 -2.6381 2.2684 0.1269 C.3 1 <1> 0.1909 5 O5 -3.1409 3.4044 -0.5814 O.3 1 <1> -0.3454 6 C6 -4.0016 3.0097 -1.6530 C.3 1 <1> 0.0642 7 C7 -5.2383 2.2547 -1.1314 C.3 1 <1> 0.0190 8 C8 -4.4380 4.2364 -2.4490 C.3 1 <1> -0.0384 9 O9 -1.6984 2.6898 1.1191 O.3 1 <1> -0.3421 10 C10 -0.3933 2.8901 0.5700 C.3 1 <1> 0.0951 11 C11 -0.3789 4.2197 -0.2070 C.3 1 <1> 0.0907 12 C12 -0.3220 4.0721 -1.7390 C.3 1 <1> -0.0086 13 C13 0.7160 4.9972 -2.3986 C.3 1 <1> 0.0276 14 C14 1.6585 4.3569 -3.3900 C.2 1 <1> 0.1317 15 C15 3.1608 4.4676 -3.2798 C.3 1 <1> 0.0535 16 C16 3.9535 3.1463 -3.2989 C.3 1 <1> 0.0989 17 C17 4.9687 3.0240 -2.1491 C.3 1 <1> 0.1152 18 C18 4.9051 1.6860 -1.3891 C.3 1 <1> 0.0982 19 O19 4.8218 1.7998 0.0339 O.3 1 <1> -0.2965 20 C20 3.9059 1.1862 0.8131 C.2 1 <1> 0.2602 21 C21 3.0269 1.8537 1.8436 C.3 1 <1> 0.0815 22 C22 1.5223 1.5553 1.7067 C.3 1 <1> 0.0832 23 C23 0.6418 2.8188 1.7080 C.3 1 <1> 0.0129 24 C24 -0.0737 2.9356 3.0508 C.3 1 <1> -0.0576 25 O25 1.1163 0.7025 2.7804 O.3 1 <1> -0.3463 26 C26 1.6767 -0.6080 2.6649 C.3 1 <1> 0.1627 27 O27 2.4086 -0.7194 1.4415 O.3 1 <1> -0.3458 28 C28 3.0609 -1.9879 1.3396 C.3 1 <1> 0.0868 29 C29 2.0519 -3.1511 1.3215 C.3 1 <1> 0.1222 30 C30 1.1180 -3.0867 2.5442 C.3 1 <1> 0.0986 31 C31 0.5608 -1.6659 2.7504 C.3 1 <1> 0.0297 32 O32 0.0416 -4.0145 2.3853 O.3 1 <1> -0.3742 33 C33 0.0080 -4.9814 3.4383 C.3 1 <1> 0.0373 34 C34 1.8660 -3.5391 3.7950 C.3 1 <1> -0.0333 35 O35 1.2686 -3.0752 0.1275 O.3 1 <1> -0.2945 36 C36 1.2904 -4.1315 -0.7129 C.2 1 <1> 0.2518 37 O37 1.9355 -5.1263 -0.4257 O.2 1 <1> -0.2968 38 C38 0.5162 -4.0816 -2.0084 C.3 1 <1> 0.0350 39 C39 4.0364 -2.1655 2.4996 C.3 1 <1> -0.0362 40 C40 3.4959 1.4582 3.2408 C.3 1 <1> -0.0458 41 O41 3.7764 -0.0186 0.6716 O.2 1 <1> -0.2961 42 C42 6.1205 0.8366 -1.7581 C.3 1 <1> -0.0275 43 C43 5.6608 -0.4109 -2.5073 C.3 1 <1> -0.0630 44 O44 6.2905 3.2239 -2.6570 O.3 1 <1> -0.3838 45 C45 4.7700 4.1776 -1.1702 C.3 1 <1> -0.0313 46 O46 4.6447 3.0348 -4.5458 O.3 1 <1> -0.3877 47 C47 3.6748 5.3705 -4.3974 C.3 1 <1> -0.0492 48 O48 1.1902 3.7285 -4.3118 O.2 1 <1> -0.3379 49 C49 1.5339 5.6826 -1.3078 C.3 1 <1> -0.0516 50 O50 -1.5262 4.9940 0.1521 O.3 1 <1> -0.3862 51 C51 0.7971 5.0709 0.2631 C.3 1 <1> -0.0336 52 O52 -3.2193 0.2765 1.3752 O.3 1 <1> -0.3813 53 C53 -6.3611 -0.7924 -0.1509 C.3 1 <1> -0.0430 54 C54 -7.1489 1.4377 0.2597 C.3 1 <1> -0.0430 55 H55 -4.4597 0.2482 -0.8743 H 1 <1> 0.0879 56 H56 -4.2354 2.0609 1.5628 H 1 <1> 0.0702 57 H57 -2.0711 1.6315 -0.5488 H 1 <1> 0.0939 58 H58 -3.4553 2.3855 -2.3571 H 1 <1> 0.0596 59 H59 -0.2079 2.0743 -0.1256 H 1 <1> 0.0629 60 H60 0.1974 5.8209 -2.8848 H 1 <1> 0.0427 61 H61 3.4094 5.0159 -2.3735 H 1 <1> 0.0452 62 H62 4.0609 1.1045 -1.7538 H 1 <1> 0.0612 63 H63 3.1856 2.9296 1.8103 H 1 <1> 0.0491 64 H64 1.3521 1.0050 0.7837 H 1 <1> 0.0614 65 H65 2.3517 -0.7113 3.5119 H 1 <1> 0.0911 66 H66 3.6764 -2.0172 0.4429 H 1 <1> 0.0619 67 H67 2.5936 -4.0946 1.3347 H 1 <1> 0.0638 68 H68 -5.8297 0.4115 1.4149 H 1 <1> 0.2031 69 H69 -5.8545 2.9374 -0.5279 H 1 <1> 0.0346 70 H70 -5.8218 1.8776 -1.9842 H 1 <1> 0.0346 71 H71 -5.0984 3.9155 -3.2681 H 1 <1> 0.0255 72 H72 -4.9879 4.9307 -1.7967 H 1 <1> 0.0255 73 H73 -3.5577 4.7397 -2.8751 H 1 <1> 0.0255 74 H74 -0.0570 3.0338 -1.9873 H 1 <1> 0.0305 75 H75 -1.3092 4.3175 -2.1575 H 1 <1> 0.0305 76 H76 3.2409 2.3117 -3.2244 H 1 <1> 0.0634 77 H77 1.3075 3.6887 1.6078 H 1 <1> 0.0350 78 H78 0.6708 2.8840 3.8590 H 1 <1> 0.0234 79 H79 -0.6022 3.8983 3.1117 H 1 <1> 0.0234 80 H80 -0.7880 2.1075 3.1685 H 1 <1> 0.0234 81 H81 -0.1836 -1.4494 1.9701 H 1 <1> 0.0343 82 H82 0.0934 -1.5982 3.7438 H 1 <1> 0.0343 83 H83 -0.8349 -5.6673 3.2679 H 1 <1> 0.0524 84 H84 0.9439 -5.5593 3.4469 H 1 <1> 0.0524 85 H85 -0.1304 -4.4773 4.4061 H 1 <1> 0.0524 86 H86 2.2569 -4.5542 3.6310 H 1 <1> 0.0258 87 H87 2.7073 -2.8594 3.9954 H 1 <1> 0.0258 88 H88 1.1821 -3.5535 4.6564 H 1 <1> 0.0258 89 H89 0.6598 -5.0293 -2.5481 H 1 <1> 0.0396 90 H90 -0.5554 -3.9470 -1.8000 H 1 <1> 0.0396 91 H91 0.8836 -3.2543 -2.6333 H 1 <1> 0.0396 92 H92 4.5290 -3.1446 2.4065 H 1 <1> 0.0255 93 H93 4.8013 -1.3756 2.4708 H 1 <1> 0.0255 94 H94 3.4935 -2.1272 3.4555 H 1 <1> 0.0255 95 H95 4.5707 1.6737 3.3321 H 1 <1> 0.0243 96 H96 2.9487 2.0383 3.9984 H 1 <1> 0.0243 97 H97 3.3314 0.3825 3.4012 H 1 <1> 0.0243 98 H98 6.7954 1.4134 -2.4075 H 1 <1> 0.0287 99 H99 6.6511 0.5283 -0.8453 H 1 <1> 0.0287 100 H100 6.5412 -1.0163 -2.7690 H 1 <1> 0.0231 101 H101 4.9931 -1.0074 -1.8684 H 1 <1> 0.0231 102 H102 5.1373 -0.1223 -3.4307 H 1 <1> 0.0231 103 H103 6.3207 4.0507 -3.1239 H 1 <1> 0.2104 104 H104 4.8171 5.1279 -1.7223 H 1 <1> 0.0259 105 H105 3.7861 4.0932 -0.6858 H 1 <1> 0.0259 106 H106 5.5647 4.1654 -0.4098 H 1 <1> 0.0259 107 H107 4.0173 3.1104 -5.2551 H 1 <1> 0.2099 108 H108 3.1093 6.3139 -4.3843 H 1 <1> 0.0241 109 H109 4.7413 5.5901 -4.2417 H 1 <1> 0.0241 110 H110 3.5312 4.8804 -5.3716 H 1 <1> 0.0241 111 H111 2.2760 6.3440 -1.7788 H 1 <1> 0.0241 112 H112 0.8737 6.2847 -0.6663 H 1 <1> 0.0241 113 H113 2.0589 4.9286 -0.7030 H 1 <1> 0.0241 114 H114 -1.5564 5.0819 1.0975 H 1 <1> 0.2103 115 H115 0.7508 5.1725 1.3574 H 1 <1> 0.0258 116 H116 1.7451 4.5854 -0.0117 H 1 <1> 0.0258 117 H117 0.7421 6.0708 -0.1921 H 1 <1> 0.0258 118 H118 -3.9192 -0.2214 1.7812 H 1 <1> 0.2103 119 H119 -7.2473 -1.1918 0.3639 H 1 <1> 0.0778 120 H120 -6.5894 -0.6788 -1.2209 H 1 <1> 0.0778 121 H121 -5.5237 -1.4932 -0.0184 H 1 <1> 0.0778 122 H122 -6.8843 2.4119 0.6967 H 1 <1> 0.0778 123 H123 -7.3655 1.5722 -0.8103 H 1 <1> 0.0778 124 H124 -8.0367 1.0431 0.7754 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 55 1 3 2 3 1 4 3 56 1 5 3 4 1 6 4 57 1 7 4 5 1 8 5 6 1 9 6 58 1 10 6 7 1 11 7 2 1 12 6 8 1 13 4 9 1 14 9 10 1 15 10 59 1 16 10 11 1 17 11 12 1 18 12 13 1 19 13 60 1 20 13 14 1 21 14 15 1 22 15 61 1 23 15 16 1 24 16 17 1 25 17 18 1 26 18 62 1 27 18 19 1 28 19 20 1 29 20 21 1 30 21 63 1 31 21 22 1 32 22 64 1 33 22 23 1 34 23 10 1 35 23 24 1 36 22 25 1 37 25 26 1 38 26 65 1 39 26 27 1 40 27 28 1 41 28 66 1 42 28 29 1 43 29 67 1 44 29 30 1 45 30 31 1 46 31 26 1 47 30 32 1 48 32 33 1 49 30 34 1 50 29 35 1 51 35 36 1 52 36 37 2 53 36 38 1 54 28 39 1 55 21 40 1 56 20 41 2 57 18 42 1 58 42 43 1 59 17 44 1 60 17 45 1 61 16 46 1 62 15 47 1 63 14 48 2 64 13 49 1 65 11 50 1 66 11 51 1 67 3 52 1 68 1 53 1 69 1 54 1 70 1 68 1 71 7 69 1 72 7 70 1 73 8 71 1 74 8 72 1 75 8 73 1 76 12 74 1 77 12 75 1 78 16 76 1 79 23 77 1 80 24 78 1 81 24 79 1 82 24 80 1 83 31 81 1 84 31 82 1 85 33 83 1 86 33 84 1 87 33 85 1 88 34 86 1 89 34 87 1 90 34 88 1 91 38 89 1 92 38 90 1 93 38 91 1 94 39 92 1 95 39 93 1 96 39 94 1 97 40 95 1 98 40 96 1 99 40 97 1 100 42 98 1 101 42 99 1 102 43 100 1 103 43 101 1 104 43 102 1 105 44 103 1 106 45 104 1 107 45 105 1 108 45 106 1 109 46 107 1 110 47 108 1 111 47 109 1 112 47 110 1 113 49 111 1 114 49 112 1 115 49 113 1 116 50 114 1 117 51 115 1 118 51 116 1 119 51 117 1 120 52 118 1 121 53 119 1 122 53 120 1 123 53 121 1 124 54 122 1 125 54 123 1 126 54 124 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 19 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:34 2004 @MOLECULE 19 19 1 40 40 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -5.3702 1.1528 -0.6325 N.4 1 <1> 0.2457 2 C2 -4.3975 0.1754 -1.2103 C.3 1 <1> 0.0320 3 C3 -3.1106 0.3121 -0.5344 C.1 1 <1> -0.0507 4 C4 -2.0529 0.4245 0.0211 C.1 1 <1> -0.0708 5 C5 -0.7660 0.5613 0.6969 C.3 1 <1> 0.1143 6 O6 0.1643 -0.3736 0.1443 O.3 1 <1> -0.2855 7 C7 1.4153 -0.3979 0.6513 C.2 1 <1> 0.3528 8 O8 1.7209 0.3593 1.5577 O.2 1 <1> -0.2870 9 N9 2.3145 -1.2474 0.1628 N.am 1 <1> -0.2304 10 C10 3.6349 -1.2498 0.6713 C.ar 1 <1> 0.0588 11 C11 4.5962 -0.3898 0.1270 C.ar 1 <1> -0.0375 12 C12 5.9027 -0.3922 0.6302 C.ar 1 <1> -0.0556 13 C13 6.2478 -1.2547 1.6776 C.ar 1 <1> -0.0663 14 C14 5.2865 -2.1147 2.2219 C.ar 1 <1> -0.0668 15 C15 3.9801 -2.1123 1.7187 C.ar 1 <1> -0.0404 16 C16 7.0975 0.6766 -0.0463 C.3 1 <1> -0.0422 17 C17 -6.6986 0.9863 -1.2978 C.3 1 <1> -0.0409 18 C18 -4.8713 2.5441 -0.8569 C.3 1 <1> -0.0409 19 C19 -5.5132 0.9052 0.8349 C.3 1 <1> -0.0409 20 H20 -4.7685 -0.8499 -1.0656 H 1 <1> 0.0960 21 H21 -4.2594 0.3763 -2.2829 H 1 <1> 0.0960 22 H22 -0.3755 1.5795 0.5530 H 1 <1> 0.0675 23 H23 -0.8845 0.3533 1.7705 H 1 <1> 0.0675 24 H24 2.0574 -1.8844 -0.5639 H 1 <1> 0.2070 25 H25 4.3290 0.2779 -0.6840 H 1 <1> 0.0604 26 H26 7.2594 -1.2566 2.0672 H 1 <1> 0.0579 27 H27 5.5537 -2.7824 3.0329 H 1 <1> 0.0577 28 H28 3.2358 -2.7783 2.1401 H 1 <1> 0.0601 29 H29 6.6350 1.2676 -0.8506 H 1 <1> 0.0272 30 H30 7.4722 1.3598 0.7301 H 1 <1> 0.0272 31 H31 7.9299 0.0919 -0.4648 H 1 <1> 0.0272 32 H32 -7.4078 1.7085 -0.8672 H 1 <1> 0.0778 33 H33 -6.6042 1.1770 -2.3770 H 1 <1> 0.0778 34 H34 -7.0778 -0.0323 -1.1287 H 1 <1> 0.0778 35 H35 -3.8943 2.6580 -0.3645 H 1 <1> 0.0778 36 H36 -4.7533 2.7310 -1.9344 H 1 <1> 0.0778 37 H37 -5.5765 3.2696 -0.4254 H 1 <1> 0.0778 38 H38 -5.8804 -0.1199 0.9910 H 1 <1> 0.0778 39 H39 -4.5376 1.0155 1.3308 H 1 <1> 0.0778 40 H40 -6.2354 1.6139 1.2663 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 3 1 3 3 4 3 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 9 10 1 10 10 11 ar 11 11 12 ar 12 12 13 ar 13 13 14 ar 14 14 15 ar 15 15 10 ar 16 12 16 1 17 1 17 1 18 1 18 1 19 1 19 1 20 2 20 1 21 2 21 1 22 5 22 1 23 5 23 1 24 9 24 1 25 11 25 1 26 13 26 1 27 14 27 1 28 15 28 1 29 16 29 1 30 16 30 1 31 16 31 1 32 17 32 1 33 17 33 1 34 17 34 1 35 18 35 1 36 18 36 1 37 18 37 1 38 19 38 1 39 19 39 1 40 19 40 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 28 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:34 2004 @MOLECULE 26 28 1 52 54 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -6.0939 -0.7177 -1.3331 N.4 1 <1> 0.2415 2 C2 -5.5860 -0.0092 -0.1496 C.3 1 <1> 0.0159 3 C3 -4.2626 0.5775 -0.5792 C.2 1 <1> 0.0687 4 C4 -4.1932 0.5649 -1.9174 C.2 1 <1> -0.0177 5 C5 -5.4654 -0.0310 -2.4708 C.3 1 <1> 0.0034 6 C6 -5.1306 -1.0415 -3.5642 C.3 1 <1> -0.0151 7 C7 -6.3814 1.0809 -2.9742 C.3 1 <1> -0.0151 8 C8 -3.2116 1.0847 0.3309 C.2 1 <1> 0.2253 9 O9 -3.5064 1.8593 1.2398 O.2 1 <1> -0.3346 10 N10 -1.9482 0.7030 0.1661 N.am 1 <1> -0.2962 11 C11 -0.8992 1.2324 1.0495 C.3 1 <1> 0.0282 12 C12 0.4564 0.6699 0.6244 C.3 1 <1> -0.0101 13 C13 1.5450 1.2098 1.5508 C.3 1 <1> 0.0497 14 N14 2.8522 0.6880 1.1269 N.am 1 <1> -0.2041 15 C15 3.6629 1.3089 0.2748 C.2 1 <1> 0.2496 16 C16 4.8772 0.4822 0.0945 C.ar 1 <1> 0.0606 17 C17 4.6891 -0.6438 0.9048 C.ar 1 <1> 0.0606 18 C18 5.6731 -1.6381 0.9610 C.ar 1 <1> -0.0446 19 C19 6.8452 -1.5063 0.2068 C.ar 1 <1> -0.0587 20 C20 7.0333 -0.3803 -0.6035 C.ar 1 <1> -0.0587 21 C21 6.0493 0.6140 -0.6597 C.ar 1 <1> -0.0446 22 C22 3.3688 -0.4627 1.5487 C.2 1 <1> 0.2496 23 O23 2.8398 -1.2430 2.3387 O.2 1 <1> -0.3262 24 O24 3.4409 2.3884 -0.2714 O.2 1 <1> -0.3262 25 C25 -5.3672 -0.9986 0.9914 C.3 1 <1> -0.0141 26 C26 -6.5480 1.1110 0.2353 C.3 1 <1> -0.0141 27 H27 -5.8200 -1.6876 -1.3193 H 1 <1> 0.2031 28 H28 -7.0973 -0.6448 -1.3955 H 1 <1> 0.2031 29 H29 -3.3543 0.9263 -2.5103 H 1 <1> 0.0643 30 H30 -4.6616 -0.5140 -4.4079 H 1 <1> 0.0290 31 H31 -4.4279 -1.7940 -3.1771 H 1 <1> 0.0290 32 H32 -6.0501 -1.5326 -3.9154 H 1 <1> 0.0290 33 H33 -5.8987 1.5852 -3.8243 H 1 <1> 0.0290 34 H34 -7.3396 0.6556 -3.3072 H 1 <1> 0.0290 35 H35 -6.5549 1.8152 -2.1738 H 1 <1> 0.0290 36 H36 -1.7119 0.0559 -0.5587 H 1 <1> 0.1785 37 H37 -0.8683 2.3295 0.9761 H 1 <1> 0.0514 38 H38 -1.0995 0.9316 2.0884 H 1 <1> 0.0514 39 H39 0.4428 -0.4278 0.6929 H 1 <1> 0.0306 40 H40 0.6815 0.9785 -0.4071 H 1 <1> 0.0306 41 H41 1.5668 2.3084 1.5002 H 1 <1> 0.0557 42 H42 1.3503 0.8857 2.5837 H 1 <1> 0.0557 43 H43 5.5275 -2.5100 1.5884 H 1 <1> 0.0639 44 H44 7.6071 -2.2762 0.2503 H 1 <1> 0.0629 45 H45 7.9409 -0.2783 -1.1874 H 1 <1> 0.0629 46 H46 6.1949 1.4859 -1.2871 H 1 <1> 0.0639 47 H47 -4.9876 -0.4549 1.8690 H 1 <1> 0.0291 48 H48 -6.3186 -1.4839 1.2547 H 1 <1> 0.0291 49 H49 -4.6289 -1.7576 0.6934 H 1 <1> 0.0291 50 H50 -6.1554 1.6316 1.1212 H 1 <1> 0.0291 51 H51 -6.6370 1.8300 -0.5924 H 1 <1> 0.0291 52 H52 -7.5360 0.6911 0.4752 H 1 <1> 0.0291 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 4 5 1 5 5 1 1 6 5 6 1 7 5 7 1 8 3 8 1 9 8 9 2 10 8 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 20 21 ar 22 21 16 ar 23 17 22 1 24 22 14 1 25 22 23 2 26 15 24 2 27 2 25 1 28 2 26 1 29 1 27 1 30 1 28 1 31 4 29 1 32 6 30 1 33 6 31 1 34 6 32 1 35 7 33 1 36 7 34 1 37 7 35 1 38 10 36 1 39 11 37 1 40 11 38 1 41 12 39 1 42 12 40 1 43 13 41 1 44 13 42 1 45 18 43 1 46 19 44 1 47 20 45 1 48 21 46 1 49 25 47 1 50 25 48 1 51 25 49 1 52 26 50 1 53 26 51 1 54 26 52 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 36 39 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:34 2004 @MOLECULE 36 39 1 81 84 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.8020 1.8296 -0.8642 N.2 1 <1> -0.3019 2 C2 0.9444 1.0829 0.2150 C.2 1 <1> 0.0460 3 C3 -0.1849 0.2757 0.8092 C.3 1 <1> 0.0193 4 C4 -1.3996 0.1534 -0.1296 C.3 1 <1> -0.0242 5 C5 -1.6907 1.4962 -0.8252 C.3 1 <1> -0.0326 6 C6 -0.4550 1.9683 -1.6136 C.3 1 <1> 0.0283 7 C7 -2.6300 -0.3081 0.6502 C.3 1 <1> -0.0397 8 C8 -3.8179 0.5887 0.3046 C.3 1 <1> -0.0465 9 C9 -5.0376 0.1534 1.1156 C.3 1 <1> -0.0315 10 C10 -6.2195 1.0198 0.7514 C.2 1 <1> -0.0740 11 C11 -6.3892 2.2072 1.3488 C.2 1 <1> -0.0992 12 C12 -7.2102 0.5482 -0.2860 C.3 1 <1> -0.0258 13 C13 -8.2780 1.6184 -0.4933 C.3 1 <1> -0.0590 14 C14 -6.4840 0.2923 -1.6036 C.3 1 <1> -0.0590 15 C15 -2.9567 -1.7513 0.2773 C.3 1 <1> -0.0621 16 C16 0.2649 -1.0426 1.4660 C.3 1 <1> -0.0360 17 C17 1.4335 -0.7781 2.4334 C.3 1 <1> -0.0287 18 C18 2.5592 -0.0653 1.7229 C.2 1 <1> -0.0537 19 C19 2.3013 0.8027 0.7351 C.2 1 <1> -0.0154 20 C20 3.3842 1.5701 0.0149 C.3 1 <1> -0.0216 21 C21 4.7399 1.5550 0.7454 C.3 1 <1> -0.0441 22 C22 5.0532 0.1338 1.2487 C.3 1 <1> -0.0240 23 C23 3.9573 -0.3599 2.2114 C.3 1 <1> -0.0062 24 C24 4.1965 -1.8209 2.6355 C.3 1 <1> -0.0412 25 C25 5.6015 -2.0099 3.2371 C.3 1 <1> -0.0255 26 C26 6.6975 -1.5162 2.2744 C.3 1 <1> 0.0607 27 C27 6.4582 -0.0552 1.8504 C.3 1 <1> -0.0053 28 C28 7.5188 0.3741 0.8407 C.3 1 <1> -0.0572 29 C29 6.6398 0.8712 3.0494 C.3 1 <1> -0.0572 30 O30 7.9693 -1.6152 2.9206 O.3 1 <1> -0.3912 31 C31 4.0283 0.4138 3.5248 C.3 1 <1> -0.0555 32 C32 -0.7854 1.0157 2.0010 C.3 1 <1> -0.0517 33 H33 -1.2178 -0.6190 -0.8739 H 1 <1> 0.0315 34 H34 -2.4272 -0.2462 1.7173 H 1 <1> 0.0301 35 H35 5.0064 -0.5149 0.3765 H 1 <1> 0.0315 36 H36 6.7063 -2.1482 1.3889 H 1 <1> 0.0599 37 H37 -2.5302 1.3750 -1.5256 H 1 <1> 0.0283 38 H38 -1.9388 2.2570 -0.0705 H 1 <1> 0.0283 39 H39 -0.3690 1.3692 -2.5321 H 1 <1> 0.0466 40 H40 -0.5808 3.0307 -1.8692 H 1 <1> 0.0466 41 H41 -3.5806 1.6339 0.5518 H 1 <1> 0.0271 42 H42 -4.0526 0.5006 -0.7664 H 1 <1> 0.0271 43 H43 -5.2815 -0.8950 0.8890 H 1 <1> 0.0310 44 H44 -4.8309 0.2666 2.1900 H 1 <1> 0.0310 45 H45 -7.2416 2.8320 1.0861 H 1 <1> 0.0534 46 H46 -5.6747 2.5474 2.0970 H 1 <1> 0.0534 47 H47 -7.6804 -0.3892 0.0457 H 1 <1> 0.0340 48 H48 -8.9950 1.2671 -1.2499 H 1 <1> 0.0235 49 H49 -8.8136 1.8016 0.4499 H 1 <1> 0.0235 50 H50 -7.8119 2.5498 -0.8469 H 1 <1> 0.0235 51 H51 -5.7166 -0.4798 -1.4455 H 1 <1> 0.0235 52 H52 -7.1973 -0.0618 -2.3624 H 1 <1> 0.0235 53 H53 -5.9968 1.2160 -1.9490 H 1 <1> 0.0235 54 H54 -2.0970 -2.3897 0.5292 H 1 <1> 0.0233 55 H55 -3.8357 -2.0949 0.8423 H 1 <1> 0.0233 56 H56 -3.1529 -1.8245 -0.8025 H 1 <1> 0.0233 57 H57 -0.5712 -1.4785 2.0325 H 1 <1> 0.0280 58 H58 0.6004 -1.7472 0.6908 H 1 <1> 0.0280 59 H59 1.0874 -0.1465 3.2648 H 1 <1> 0.0312 60 H60 1.8135 -1.7344 2.8219 H 1 <1> 0.0312 61 H61 3.5324 1.1249 -0.9799 H 1 <1> 0.0322 62 H62 3.0678 2.6187 -0.0868 H 1 <1> 0.0322 63 H63 5.5363 1.8687 0.0546 H 1 <1> 0.0272 64 H64 4.7029 2.2354 1.6089 H 1 <1> 0.0272 65 H65 3.4530 -2.1062 3.3942 H 1 <1> 0.0275 66 H66 4.1048 -2.4751 1.7560 H 1 <1> 0.0275 67 H67 5.6773 -1.4362 4.1725 H 1 <1> 0.0290 68 H68 5.7712 -3.0781 3.4374 H 1 <1> 0.0290 69 H69 8.5148 0.2329 1.2857 H 1 <1> 0.0236 70 H70 7.4422 -0.2408 -0.0681 H 1 <1> 0.0236 71 H71 7.3871 1.4363 0.5871 H 1 <1> 0.0236 72 H72 5.8982 0.6105 3.8189 H 1 <1> 0.0236 73 H73 7.6493 0.7485 3.4687 H 1 <1> 0.0236 74 H74 6.4855 1.9162 2.7428 H 1 <1> 0.0236 75 H75 8.1145 -2.5172 3.1811 H 1 <1> 0.2098 76 H76 3.8669 1.4825 3.3201 H 1 <1> 0.0238 77 H77 3.2463 0.0587 4.2121 H 1 <1> 0.0238 78 H78 5.0191 0.2828 3.9842 H 1 <1> 0.0238 79 H79 -1.1540 1.9962 1.6651 H 1 <1> 0.0241 80 H80 -1.6261 0.4399 2.4153 H 1 <1> 0.0241 81 H81 -0.0176 1.1673 2.7740 H 1 <1> 0.0241 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 33 1 5 4 5 1 6 5 6 1 7 6 1 1 8 4 7 1 9 7 34 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 2 14 10 12 1 15 12 13 1 16 12 14 1 17 7 15 1 18 3 16 1 19 16 17 1 20 17 18 1 21 18 19 2 22 19 2 1 23 19 20 1 24 20 21 1 25 21 22 1 26 22 35 1 27 22 23 1 28 23 18 1 29 23 24 1 30 24 25 1 31 25 26 1 32 26 36 1 33 26 27 1 34 27 22 1 35 27 28 1 36 27 29 1 37 26 30 1 38 23 31 1 39 3 32 1 40 5 37 1 41 5 38 1 42 6 39 1 43 6 40 1 44 8 41 1 45 8 42 1 46 9 43 1 47 9 44 1 48 11 45 1 49 11 46 1 50 12 47 1 51 13 48 1 52 13 49 1 53 13 50 1 54 14 51 1 55 14 52 1 56 14 53 1 57 15 54 1 58 15 55 1 59 15 56 1 60 16 57 1 61 16 58 1 62 17 59 1 63 17 60 1 64 20 61 1 65 20 62 1 66 21 63 1 67 21 64 1 68 24 65 1 69 24 66 1 70 25 67 1 71 25 68 1 72 28 69 1 73 28 70 1 74 28 71 1 75 29 72 1 76 29 73 1 77 29 74 1 78 30 75 1 79 31 76 1 80 31 77 1 81 31 78 1 82 32 79 1 83 32 80 1 84 32 81 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 34 37 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:34 2004 @MOLECULE 34 37 1 75 78 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.2505 1.9360 -0.9467 N.2 1 <1> -0.3019 2 C2 0.5463 1.3746 -0.0565 C.2 1 <1> 0.0460 3 C3 0.0995 0.2573 0.8558 C.3 1 <1> 0.0193 4 C4 -1.2424 -0.3685 0.4325 C.3 1 <1> -0.0242 5 C5 -2.2404 0.7202 -0.0038 C.3 1 <1> -0.0326 6 C6 -1.6530 1.5508 -1.1600 C.3 1 <1> 0.0283 7 C7 -1.8322 -1.1880 1.5794 C.3 1 <1> -0.0397 8 C8 -3.3014 -0.8137 1.7698 C.3 1 <1> -0.0465 9 C9 -3.8906 -1.6315 2.9182 C.3 1 <1> -0.0315 10 C10 -5.3379 -1.2498 3.1171 C.2 1 <1> -0.0740 11 C11 -5.6493 -0.0888 3.7094 C.2 1 <1> -0.0992 12 C12 -6.4344 -2.1763 2.6487 C.3 1 <1> -0.0258 13 C13 -7.7929 -1.5541 2.9581 C.3 1 <1> -0.0590 14 C14 -6.3064 -2.3961 1.1441 C.3 1 <1> -0.0590 15 C15 -1.7244 -2.6742 1.2506 C.3 1 <1> -0.0621 16 C16 1.2094 -0.7537 1.1987 C.3 1 <1> -0.0360 17 C17 2.4709 -0.0104 1.6760 C.3 1 <1> -0.0287 18 C18 2.9056 1.0093 0.6507 C.2 1 <1> -0.0537 19 C19 2.0001 1.6478 -0.1029 C.2 1 <1> -0.0154 20 C20 2.3747 2.7018 -1.1173 C.3 1 <1> -0.0217 21 C21 3.8092 3.2363 -0.9494 C.3 1 <1> -0.0446 22 C22 4.7831 2.0686 -0.7049 C.3 1 <1> -0.0292 23 C23 4.3879 1.2818 0.5586 C.3 1 <1> -0.0067 24 C24 5.2834 0.0443 0.7545 C.3 1 <1> -0.0412 25 C25 6.7753 0.4259 0.7722 C.3 1 <1> -0.0261 26 C26 7.1704 1.2127 -0.4913 C.3 1 <1> 0.0556 27 C27 6.2749 2.4501 -0.6872 C.3 1 <1> -0.0232 28 O28 8.5326 1.6324 -0.3762 O.3 1 <1> -0.3918 29 C29 4.6566 2.1230 1.8032 C.3 1 <1> -0.0555 30 C30 -0.2376 0.8133 2.2363 C.3 1 <1> -0.0517 31 H31 -1.0834 -1.0742 -0.3802 H 1 <1> 0.0315 32 H32 -1.2830 -0.9782 2.4949 H 1 <1> 0.0301 33 H33 4.6540 1.3850 -1.5414 H 1 <1> 0.0310 34 H34 7.0779 0.5638 -1.3597 H 1 <1> 0.0593 35 H35 -3.1737 0.2497 -0.3467 H 1 <1> 0.0283 36 H36 -2.4478 1.3917 0.8424 H 1 <1> 0.0283 37 H37 -1.7039 0.9581 -2.0853 H 1 <1> 0.0466 38 H38 -2.2435 2.4721 -1.2718 H 1 <1> 0.0466 39 H39 -3.3853 0.2554 2.0144 H 1 <1> 0.0271 40 H40 -3.8644 -1.0334 0.8508 H 1 <1> 0.0271 41 H41 -3.8348 -2.7038 2.6795 H 1 <1> 0.0310 42 H42 -3.3371 -1.4245 3.8459 H 1 <1> 0.0310 43 H43 -6.6931 0.1865 3.8529 H 1 <1> 0.0534 44 H44 -4.8585 0.5794 4.0473 H 1 <1> 0.0534 45 H45 -6.3444 -3.1480 3.1563 H 1 <1> 0.0340 46 H46 -8.5854 -2.2349 2.6139 H 1 <1> 0.0235 47 H47 -7.8975 -1.4018 4.0424 H 1 <1> 0.0235 48 H48 -7.8936 -0.5928 2.4330 H 1 <1> 0.0235 49 H49 -5.3251 -2.8445 0.9299 H 1 <1> 0.0235 50 H50 -7.0957 -3.0787 0.7962 H 1 <1> 0.0235 51 H51 -6.3833 -1.4340 0.6166 H 1 <1> 0.0235 52 H52 -0.6644 -2.9351 1.1152 H 1 <1> 0.0233 53 H53 -2.1377 -3.2720 2.0763 H 1 <1> 0.0233 54 H54 -2.2687 -2.8930 0.3201 H 1 <1> 0.0233 55 H55 0.8669 -1.4213 2.0031 H 1 <1> 0.0280 56 H56 1.4631 -1.3427 0.3050 H 1 <1> 0.0280 57 H57 2.2558 0.5111 2.6203 H 1 <1> 0.0312 58 H58 3.2890 -0.7308 1.8233 H 1 <1> 0.0312 59 H59 2.2921 2.2690 -2.1252 H 1 <1> 0.0322 60 H60 1.6842 3.5521 -1.0165 H 1 <1> 0.0322 61 H61 4.1160 3.7668 -1.8628 H 1 <1> 0.0272 62 H62 3.8518 3.9182 -0.0874 H 1 <1> 0.0272 63 H63 5.0367 -0.4357 1.7130 H 1 <1> 0.0275 64 H64 5.1156 -0.6613 -0.0725 H 1 <1> 0.0275 65 H65 6.9798 1.0552 1.6509 H 1 <1> 0.0290 66 H66 7.3847 -0.4888 0.8160 H 1 <1> 0.0290 67 H67 6.4428 3.1557 0.1398 H 1 <1> 0.0293 68 H68 6.5216 2.9301 -1.6457 H 1 <1> 0.0293 69 H69 9.0828 0.8674 -0.2555 H 1 <1> 0.2098 70 H70 4.0525 3.0409 1.7523 H 1 <1> 0.0238 71 H71 4.3759 1.5590 2.7049 H 1 <1> 0.0238 72 H72 5.7210 2.3968 1.8483 H 1 <1> 0.0238 73 H73 -1.0351 1.5641 2.1350 H 1 <1> 0.0241 74 H74 -0.5898 0.0029 2.8913 H 1 <1> 0.0241 75 H75 0.6505 1.2912 2.6753 H 1 <1> 0.0241 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 31 1 5 4 5 1 6 5 6 1 7 6 1 1 8 4 7 1 9 7 32 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 2 14 10 12 1 15 12 13 1 16 12 14 1 17 7 15 1 18 3 16 1 19 16 17 1 20 17 18 1 21 18 19 2 22 19 2 1 23 19 20 1 24 20 21 1 25 21 22 1 26 22 33 1 27 22 23 1 28 23 18 1 29 23 24 1 30 24 25 1 31 25 26 1 32 26 34 1 33 26 27 1 34 27 22 1 35 26 28 1 36 23 29 1 37 3 30 1 38 5 35 1 39 5 36 1 40 6 37 1 41 6 38 1 42 8 39 1 43 8 40 1 44 9 41 1 45 9 42 1 46 11 43 1 47 11 44 1 48 12 45 1 49 13 46 1 50 13 47 1 51 13 48 1 52 14 49 1 53 14 50 1 54 14 51 1 55 15 52 1 56 15 53 1 57 15 54 1 58 16 55 1 59 16 56 1 60 17 57 1 61 17 58 1 62 20 59 1 63 20 60 1 64 21 61 1 65 21 62 1 66 24 63 1 67 24 64 1 68 25 65 1 69 25 66 1 70 27 67 1 71 27 68 1 72 28 69 1 73 29 70 1 74 29 71 1 75 29 72 1 76 30 73 1 77 30 74 1 78 30 75 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 34 37 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:34 2004 @MOLECULE 34 37 1 76 79 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.0412 2.5023 -1.0342 N.2 1 <1> -0.2715 2 C2 0.2839 1.7334 -0.0117 C.2 1 <1> 0.0489 3 C3 -0.7454 1.0428 0.8508 C.3 1 <1> 0.0195 4 C4 -2.1612 1.0528 0.2452 C.3 1 <1> -0.0217 5 C5 -2.4678 2.4272 -0.3782 C.3 1 <1> -0.0057 6 C6 -1.4229 2.7776 -1.4538 C.3 1 <1> 0.1350 7 O7 -1.5424 4.1630 -1.7873 O.3 1 <1> -0.3740 8 C8 -3.1931 0.7265 1.3239 C.3 1 <1> -0.0396 9 C9 -3.7710 -0.6654 1.0715 C.3 1 <1> -0.0465 10 C10 -4.6488 -1.0744 2.2535 C.3 1 <1> -0.0315 11 C11 -4.8312 -2.5733 2.2500 C.2 1 <1> -0.0740 12 C12 -5.4505 -3.1705 1.2226 C.2 1 <1> -0.0992 13 C13 -4.3157 -3.3993 3.4042 C.3 1 <1> -0.0258 14 C14 -4.5788 -4.8772 3.1296 C.3 1 <1> -0.0590 15 C15 -2.8153 -3.1707 3.5632 C.3 1 <1> -0.0590 16 C16 -4.3163 1.7587 1.2823 C.3 1 <1> -0.0621 17 C17 -0.2898 -0.3225 1.3987 C.3 1 <1> -0.0360 18 C18 1.0998 -0.1926 2.0496 C.3 1 <1> -0.0287 19 C19 2.0874 0.4057 1.0766 C.2 1 <1> -0.0537 20 C20 1.6896 1.3066 0.1679 C.2 1 <1> -0.0153 21 C21 2.6392 1.9638 -0.8050 C.3 1 <1> -0.0217 22 C22 4.1224 1.7985 -0.4251 C.3 1 <1> -0.0446 23 C23 4.3984 0.3469 0.0086 C.3 1 <1> -0.0292 24 C24 3.5236 -0.0394 1.2157 C.3 1 <1> -0.0067 25 C25 3.7047 -1.5219 1.5910 C.3 1 <1> -0.0412 26 C26 5.1860 -1.8639 1.8366 C.3 1 <1> -0.0261 27 C27 6.0608 -1.4776 0.6295 C.3 1 <1> 0.0556 28 C28 5.8797 0.0050 0.2542 C.3 1 <1> -0.0232 29 O29 7.4340 -1.7166 0.9492 O.3 1 <1> -0.3918 30 C30 3.9918 0.7084 2.4608 C.3 1 <1> -0.0555 31 C31 -0.9579 1.8290 2.1413 C.3 1 <1> -0.0517 32 H32 -2.2485 0.2741 -0.5096 H 1 <1> 0.0316 33 H33 4.0736 -0.2838 -0.8164 H 1 <1> 0.0310 34 H34 5.7882 -2.0975 -0.2221 H 1 <1> 0.0593 35 H35 -3.4619 2.4048 -0.8485 H 1 <1> 0.0309 36 H36 -2.4400 3.2006 0.4035 H 1 <1> 0.0309 37 H37 -1.6384 2.1860 -2.3558 H 1 <1> 0.0804 38 H38 -0.8975 4.3781 -2.4508 H 1 <1> 0.2117 39 H39 -2.7195 0.7600 2.3161 H 1 <1> 0.0301 40 H40 -4.3851 -0.6545 0.1590 H 1 <1> 0.0271 41 H41 -2.9544 -1.3947 0.9653 H 1 <1> 0.0271 42 H42 -4.1671 -0.7766 3.1965 H 1 <1> 0.0310 43 H43 -5.6354 -0.5955 2.1687 H 1 <1> 0.0310 44 H44 -5.5821 -4.2515 1.2201 H 1 <1> 0.0534 45 H45 -5.8222 -2.5748 0.3902 H 1 <1> 0.0534 46 H46 -4.8193 -3.0968 4.3341 H 1 <1> 0.0340 47 H47 -4.2005 -5.4713 3.9745 H 1 <1> 0.0235 48 H48 -5.6596 -5.0525 3.0239 H 1 <1> 0.0235 49 H49 -4.0571 -5.1869 2.2121 H 1 <1> 0.0235 50 H50 -2.6345 -2.1038 3.7607 H 1 <1> 0.0235 51 H51 -2.4335 -3.7612 4.4090 H 1 <1> 0.0235 52 H52 -2.2922 -3.4575 2.6391 H 1 <1> 0.0235 53 H53 -3.8921 2.7571 1.4648 H 1 <1> 0.0233 54 H54 -4.7978 1.7494 0.2934 H 1 <1> 0.0233 55 H55 -5.0587 1.5369 2.0630 H 1 <1> 0.0233 56 H56 -1.0041 -0.6742 2.1576 H 1 <1> 0.0280 57 H57 -0.2281 -1.0500 0.5760 H 1 <1> 0.0280 58 H58 1.0339 0.4629 2.9305 H 1 <1> 0.0312 59 H59 1.4607 -1.1877 2.3487 H 1 <1> 0.0312 60 H60 2.4940 1.5163 -1.7993 H 1 <1> 0.0322 61 H61 2.4189 3.0408 -0.8427 H 1 <1> 0.0322 62 H62 4.7555 2.0342 -1.2932 H 1 <1> 0.0272 63 H63 4.3675 2.4697 0.4112 H 1 <1> 0.0272 64 H64 3.1420 -1.7358 2.5116 H 1 <1> 0.0275 65 H65 3.3344 -2.1532 0.7699 H 1 <1> 0.0275 66 H66 5.5462 -1.3115 2.7170 H 1 <1> 0.0290 67 H67 5.2867 -2.9461 2.0058 H 1 <1> 0.0290 68 H68 6.2499 0.6363 1.0753 H 1 <1> 0.0293 69 H69 6.4424 0.2190 -0.6664 H 1 <1> 0.0293 70 H70 7.5430 -2.6316 1.1803 H 1 <1> 0.2098 71 H71 3.8980 1.7902 2.2852 H 1 <1> 0.0238 72 H72 3.3675 0.4300 3.3225 H 1 <1> 0.0238 73 H73 5.0453 0.4692 2.6680 H 1 <1> 0.0238 74 H74 -1.2925 2.8463 1.8899 H 1 <1> 0.0241 75 H75 -1.7282 1.3402 2.7558 H 1 <1> 0.0241 76 H76 -0.0139 1.8909 2.7026 H 1 <1> 0.0241 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 32 1 5 4 5 1 6 5 6 1 7 6 1 1 8 6 7 1 9 4 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 13 14 1 16 13 15 1 17 8 16 1 18 3 17 1 19 17 18 1 20 18 19 1 21 19 20 2 22 20 2 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 33 1 27 23 24 1 28 24 19 1 29 24 25 1 30 25 26 1 31 26 27 1 32 27 34 1 33 27 28 1 34 28 23 1 35 27 29 1 36 24 30 1 37 3 31 1 38 5 35 1 39 5 36 1 40 6 37 1 41 7 38 1 42 8 39 1 43 9 40 1 44 9 41 1 45 10 42 1 46 10 43 1 47 12 44 1 48 12 45 1 49 13 46 1 50 14 47 1 51 14 48 1 52 14 49 1 53 15 50 1 54 15 51 1 55 15 52 1 56 16 53 1 57 16 54 1 58 16 55 1 59 17 56 1 60 17 57 1 61 18 58 1 62 18 59 1 63 21 60 1 64 21 61 1 65 22 62 1 66 22 63 1 67 25 64 1 68 25 65 1 69 26 66 1 70 26 67 1 71 28 68 1 72 28 69 1 73 29 70 1 74 30 71 1 75 30 72 1 76 30 73 1 77 31 74 1 78 31 75 1 79 31 76 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 34 37 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:34 2004 @MOLECULE 34 37 1 74 77 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.0758 3.0251 -0.5589 N.2 1 <1> -0.2215 2 C2 0.5001 2.3082 0.3881 C.2 1 <1> 0.0516 3 C3 -0.3489 1.7311 1.4954 C.3 1 <1> 0.0183 4 C4 -1.8110 1.5162 1.0621 C.3 1 <1> -0.0125 5 C5 -2.3729 2.7903 0.4044 C.3 1 <1> 0.0430 6 C6 -1.4402 3.3230 -0.6570 C.2 1 <1> 0.2275 7 O7 -1.8697 4.0037 -1.5871 O.2 1 <1> -0.3043 8 C8 -2.6632 1.1332 2.2711 C.3 1 <1> -0.0388 9 C9 -3.5764 -0.0346 1.9012 C.3 1 <1> -0.0465 10 C10 -4.3674 -0.4727 3.1330 C.3 1 <1> -0.0315 11 C11 -5.0866 -1.7666 2.8354 C.2 1 <1> -0.0740 12 C12 -6.2494 -1.7490 2.1696 C.2 1 <1> -0.0992 13 C13 -4.4956 -3.0803 3.2880 C.3 1 <1> -0.0258 14 C14 -5.4051 -4.2249 2.8504 C.3 1 <1> -0.0590 15 C15 -3.1154 -3.2596 2.6623 C.3 1 <1> -0.0590 16 C16 -3.5121 2.3286 2.6942 C.3 1 <1> -0.0621 17 C17 0.2332 0.4551 2.1315 C.3 1 <1> -0.0364 18 C18 1.7075 0.6820 2.5145 C.3 1 <1> -0.0288 19 C19 2.4999 1.1526 1.3184 C.2 1 <1> -0.0543 20 C20 1.9284 1.9206 0.3807 C.2 1 <1> -0.0179 21 C21 2.6816 2.4492 -0.8166 C.3 1 <1> -0.0222 22 C22 4.2118 2.3481 -0.6757 C.3 1 <1> -0.0447 23 C23 4.6005 0.9698 -0.1094 C.3 1 <1> -0.0292 24 C24 3.9520 0.7416 1.2686 C.3 1 <1> -0.0067 25 C25 4.2384 -0.6759 1.7981 C.3 1 <1> -0.0412 26 C26 5.7497 -0.9700 1.8312 C.3 1 <1> -0.0261 27 C27 6.3982 -0.7418 0.4532 C.3 1 <1> 0.0556 28 C28 6.1118 0.6757 -0.0762 C.3 1 <1> -0.0232 29 O29 7.8121 -0.9249 0.5636 O.3 1 <1> -0.3918 30 C30 4.5987 1.6530 2.3077 C.3 1 <1> -0.0555 31 C31 -0.4306 2.7157 2.6584 C.3 1 <1> -0.0521 32 H32 -1.8741 0.6806 0.3681 H 1 <1> 0.0324 33 H33 4.1618 0.2319 -0.7778 H 1 <1> 0.0310 34 H34 6.0062 -1.4722 -0.2514 H 1 <1> 0.0593 35 H35 -3.3396 2.5603 -0.0673 H 1 <1> 0.0429 36 H36 -2.5053 3.5676 1.1713 H 1 <1> 0.0429 37 H37 -2.0128 0.8472 3.1108 H 1 <1> 0.0302 38 H38 -4.2822 0.2776 1.1174 H 1 <1> 0.0271 39 H39 -2.9724 -0.8825 1.5459 H 1 <1> 0.0271 40 H40 -3.6825 -0.6325 3.9787 H 1 <1> 0.0310 41 H41 -5.1103 0.2960 3.3921 H 1 <1> 0.0310 42 H42 -6.7681 -2.6822 1.9550 H 1 <1> 0.0534 43 H43 -6.6757 -0.8015 1.8432 H 1 <1> 0.0534 44 H44 -4.3901 -3.0848 4.3829 H 1 <1> 0.0340 45 H45 -4.9676 -5.1775 3.1838 H 1 <1> 0.0235 46 H46 -6.3997 -4.1088 3.3057 H 1 <1> 0.0235 47 H47 -5.4934 -4.2357 1.7540 H 1 <1> 0.0235 48 H48 -2.4666 -2.4310 2.9826 H 1 <1> 0.0235 49 H49 -2.6732 -4.2101 2.9954 H 1 <1> 0.0235 50 H50 -3.1964 -3.2476 1.5654 H 1 <1> 0.0235 51 H51 -2.8474 3.1642 2.9586 H 1 <1> 0.0233 52 H52 -4.1639 2.6383 1.8641 H 1 <1> 0.0233 53 H53 -4.1214 2.0644 3.5710 H 1 <1> 0.0233 54 H54 -0.3331 0.2024 3.0400 H 1 <1> 0.0279 55 H55 0.1786 -0.3755 1.4124 H 1 <1> 0.0279 56 H56 1.7698 1.4489 3.3006 H 1 <1> 0.0312 57 H57 2.1435 -0.2612 2.8753 H 1 <1> 0.0312 58 H58 2.3860 1.8715 -1.7047 H 1 <1> 0.0321 59 H59 2.4254 3.5097 -0.9567 H 1 <1> 0.0321 60 H60 4.6834 2.4706 -1.6619 H 1 <1> 0.0272 61 H61 4.5727 3.1271 0.0120 H 1 <1> 0.0272 62 H62 3.8443 -0.7691 2.8208 H 1 <1> 0.0275 63 H63 3.7555 -1.4144 1.1413 H 1 <1> 0.0275 64 H64 6.2349 -0.3018 2.5579 H 1 <1> 0.0290 65 H65 5.9103 -2.0189 2.1208 H 1 <1> 0.0290 66 H66 6.5946 1.4142 0.5806 H 1 <1> 0.0293 67 H67 6.5059 0.7690 -1.0989 H 1 <1> 0.0293 68 H68 7.9861 -1.7998 0.8903 H 1 <1> 0.2098 69 H69 4.4440 2.7008 2.0109 H 1 <1> 0.0238 70 H70 4.1359 1.4875 3.2918 H 1 <1> 0.0238 71 H71 5.6788 1.4521 2.3626 H 1 <1> 0.0238 72 H72 -0.8410 3.6686 2.2928 H 1 <1> 0.0241 73 H73 -1.0928 2.3174 3.4412 H 1 <1> 0.0241 74 H74 0.5735 2.8930 3.0710 H 1 <1> 0.0241 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 32 1 5 4 5 1 6 5 6 1 7 6 1 1 8 6 7 2 9 4 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 13 14 1 16 13 15 1 17 8 16 1 18 3 17 1 19 17 18 1 20 18 19 1 21 19 20 2 22 20 2 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 33 1 27 23 24 1 28 24 19 1 29 24 25 1 30 25 26 1 31 26 27 1 32 27 34 1 33 27 28 1 34 28 23 1 35 27 29 1 36 24 30 1 37 3 31 1 38 5 35 1 39 5 36 1 40 8 37 1 41 9 38 1 42 9 39 1 43 10 40 1 44 10 41 1 45 12 42 1 46 12 43 1 47 13 44 1 48 14 45 1 49 14 46 1 50 14 47 1 51 15 48 1 52 15 49 1 53 15 50 1 54 16 51 1 55 16 52 1 56 16 53 1 57 17 54 1 58 17 55 1 59 18 56 1 60 18 57 1 61 21 58 1 62 21 59 1 63 22 60 1 64 22 61 1 65 25 62 1 66 25 63 1 67 26 64 1 68 26 65 1 69 28 66 1 70 28 67 1 71 29 68 1 72 30 69 1 73 30 70 1 74 30 71 1 75 31 72 1 76 31 73 1 77 31 74 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 36 39 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:35 2004 @MOLECULE 36 39 1 80 83 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -1.4714 2.7311 -1.3103 N.2 1 <1> -0.3019 2 C2 -1.0816 2.0114 -0.2747 C.2 1 <1> 0.0460 3 C3 -2.0503 1.3596 0.6829 C.3 1 <1> 0.0193 4 C4 -3.4987 1.3439 0.1600 C.3 1 <1> -0.0242 5 C5 -3.8543 2.6859 -0.5065 C.3 1 <1> -0.0326 6 C6 -2.8768 2.9860 -1.6580 C.3 1 <1> 0.0283 7 C7 -4.4727 1.0534 1.3009 C.3 1 <1> -0.0397 8 C8 -5.1305 -0.3072 1.0752 C.3 1 <1> -0.0465 9 C9 -5.9372 -0.6947 2.3136 C.3 1 <1> -0.0315 10 C10 -6.1567 -2.1886 2.3242 C.2 1 <1> -0.0740 11 C11 -6.8211 -2.7753 1.3193 C.2 1 <1> -0.0992 12 C12 -5.6275 -3.0214 3.4672 C.3 1 <1> -0.0258 13 C13 -5.9133 -4.4959 3.1972 C.3 1 <1> -0.0590 14 C14 -4.1216 -2.8104 3.5957 C.3 1 <1> -0.0590 15 C15 -5.5465 2.1370 1.3414 C.3 1 <1> -0.0621 16 C16 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H 1 <1> 0.0283 38 H38 -3.7852 3.4960 0.2344 H 1 <1> 0.0283 39 H39 -3.1334 2.3492 -2.5174 H 1 <1> 0.0466 40 H40 -2.9695 4.0462 -1.9359 H 1 <1> 0.0466 41 H41 -3.9347 1.0536 2.2603 H 1 <1> 0.0301 42 H42 -5.8086 -0.2549 0.2107 H 1 <1> 0.0271 43 H43 -4.3581 -1.0705 0.9003 H 1 <1> 0.0271 44 H44 -5.3863 -0.4094 3.2219 H 1 <1> 0.0310 45 H45 -6.9150 -0.1913 2.2943 H 1 <1> 0.0310 46 H46 -6.9794 -3.8527 1.3270 H 1 <1> 0.0534 47 H47 -7.2028 -2.1747 0.4949 H 1 <1> 0.0534 48 H48 -6.1085 -2.7138 4.4074 H 1 <1> 0.0340 49 H49 -5.5249 -5.0950 4.0340 H 1 <1> 0.0235 50 H50 -6.9979 -4.6585 3.1134 H 1 <1> 0.0235 51 H51 -5.4140 -4.8109 2.2691 H 1 <1> 0.0235 52 H52 -3.9244 -1.7458 3.7901 H 1 <1> 0.0235 53 H53 -3.7295 -3.4060 4.4332 H 1 <1> 0.0235 54 H54 -3.6208 -3.1025 2.6609 H 1 <1> 0.0235 55 H55 -5.0649 3.1125 1.5041 H 1 <1> 0.0233 56 H56 -6.0911 2.1613 0.3860 H 1 <1> 0.0233 57 H57 -6.2463 1.9409 2.1671 H 1 <1> 0.0233 58 H58 -2.2164 -0.2951 2.0819 H 1 <1> 0.0280 59 H59 -1.5407 -0.7426 0.4731 H 1 <1> 0.0280 60 H60 -0.1393 0.8813 2.6695 H 1 <1> 0.0312 61 H61 0.2581 -0.7936 2.1390 H 1 <1> 0.0312 62 H62 1.0113 1.7159 -2.1876 H 1 <1> 0.0322 63 H63 0.9894 3.2833 -1.3001 H 1 <1> 0.0322 64 H64 3.2978 2.2619 -1.8515 H 1 <1> 0.0272 65 H65 3.0169 2.7756 -0.1480 H 1 <1> 0.0272 66 H66 1.9493 -1.3299 2.2196 H 1 <1> 0.0274 67 H67 2.0326 -1.8278 0.4904 H 1 <1> 0.0274 68 H68 4.3594 -0.8911 2.2512 H 1 <1> 0.0289 69 H69 4.0637 -2.5577 1.6348 H 1 <1> 0.0289 70 H70 4.9472 0.9794 0.4792 H 1 <1> 0.0291 71 H71 5.0305 0.4815 -1.2500 H 1 <1> 0.0291 72 H72 8.5892 -3.2760 -0.9157 H 1 <1> 0.0396 73 H73 8.8375 -1.6263 -0.2639 H 1 <1> 0.0396 74 H74 8.3770 -2.9755 0.8372 H 1 <1> 0.0396 75 H75 2.6710 2.1834 1.7818 H 1 <1> 0.0238 76 H76 2.2146 0.8719 2.9129 H 1 <1> 0.0238 77 H77 3.8471 0.8843 2.1516 H 1 <1> 0.0238 78 H78 -2.5393 3.2083 1.6702 H 1 <1> 0.0241 79 H79 -2.9112 1.7433 2.6310 H 1 <1> 0.0241 80 H80 -1.2066 2.2946 2.4428 H 1 <1> 0.0241 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 34 1 5 4 5 1 6 5 6 1 7 6 1 1 8 4 7 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 2 13 10 12 1 14 12 13 1 15 12 14 1 16 7 15 1 17 3 16 1 18 16 17 1 19 17 18 1 20 18 19 2 21 19 2 1 22 19 20 1 23 20 21 1 24 21 22 1 25 22 35 1 26 22 23 1 27 23 18 1 28 23 24 1 29 24 25 1 30 25 26 1 31 26 36 1 32 26 27 1 33 27 22 1 34 26 28 1 35 28 29 1 36 29 30 2 37 29 31 1 38 23 32 1 39 3 33 1 40 5 37 1 41 5 38 1 42 6 39 1 43 6 40 1 44 7 41 1 45 8 42 1 46 8 43 1 47 9 44 1 48 9 45 1 49 11 46 1 50 11 47 1 51 12 48 1 52 13 49 1 53 13 50 1 54 13 51 1 55 14 52 1 56 14 53 1 57 14 54 1 58 15 55 1 59 15 56 1 60 15 57 1 61 16 58 1 62 16 59 1 63 17 60 1 64 17 61 1 65 20 62 1 66 20 63 1 67 21 64 1 68 21 65 1 69 24 66 1 70 24 67 1 71 25 68 1 72 25 69 1 73 27 70 1 74 27 71 1 75 31 72 1 76 31 73 1 77 31 74 1 78 32 75 1 79 32 76 1 80 32 77 1 81 33 78 1 82 33 79 1 83 33 80 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 32 35 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:35 2004 @MOLECULE 32 35 1 73 76 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.1924 -2.8103 1.9423 N.2 1 <1> -0.3019 2 C2 1.3196 -2.0743 0.8539 C.2 1 <1> 0.0460 3 C3 0.1417 -1.6393 0.0152 C.3 1 <1> 0.0193 4 C4 -1.2123 -1.8564 0.7160 C.3 1 <1> -0.0242 5 C5 -1.2400 -3.2129 1.4445 C.3 1 <1> -0.0326 6 C6 -0.0926 -3.2929 2.4685 C.3 1 <1> 0.0283 7 C7 -2.3533 -1.7849 -0.2978 C.3 1 <1> -0.0397 8 C8 -3.2344 -0.5755 0.0115 C.3 1 <1> -0.0465 9 C9 -4.2606 -0.3939 -1.1059 C.3 1 <1> -0.0315 10 C10 -4.8082 1.0126 -1.0628 C.2 1 <1> -0.0740 11 C11 -5.4972 1.4308 0.0077 C.2 1 <1> -0.0992 12 C12 -4.5793 1.9479 -2.2260 C.3 1 <1> -0.0258 13 C13 -5.1546 3.3220 -1.8947 C.3 1 <1> -0.0590 14 C14 -3.0817 2.0738 -2.4904 C.3 1 <1> -0.0590 15 C15 -3.1896 -3.0585 -0.2130 C.3 1 <1> -0.0621 16 C16 0.3183 -0.2596 -0.6456 C.3 1 <1> -0.0360 17 C17 1.6744 -0.1924 -1.3724 C.3 1 <1> -0.0287 18 C18 2.8005 -0.5361 -0.4269 C.2 1 <1> -0.0537 19 C19 2.6158 -1.4232 0.5603 C.2 1 <1> -0.0154 20 C20 3.7150 -1.8312 1.5117 C.3 1 <1> -0.0216 21 C21 5.1240 -1.4381 1.0303 C.3 1 <1> -0.0439 22 C22 5.1145 0.0036 0.4889 C.3 1 <1> -0.0209 23 C23 4.1254 0.1414 -0.6833 C.3 1 <1> -0.0053 24 C24 4.0254 1.6085 -1.1407 C.3 1 <1> -0.0329 25 C25 5.4000 2.1924 -1.5163 C.3 1 <1> 0.0167 26 C26 6.4094 1.9747 -0.4145 C.2 1 <1> 0.1238 27 C27 6.5010 0.5689 0.1289 C.3 1 <1> 0.0195 28 O28 7.1026 2.8723 0.0073 O.2 1 <1> -0.3385 29 C29 4.6591 -0.5980 -1.9069 C.3 1 <1> -0.0554 30 C30 0.0085 -2.5431 -1.2071 C.3 1 <1> -0.0517 31 H31 -1.3980 -1.0508 1.4234 H 1 <1> 0.0315 32 H32 4.7278 0.6290 1.2908 H 1 <1> 0.0318 33 H33 -2.1958 -3.3268 1.9769 H 1 <1> 0.0283 34 H34 -1.1180 -4.0267 0.7146 H 1 <1> 0.0283 35 H35 -0.3525 -2.6778 3.3426 H 1 <1> 0.0466 36 H36 0.0393 -4.3414 2.7736 H 1 <1> 0.0466 37 H37 -1.9440 -1.6984 -1.3151 H 1 <1> 0.0301 38 H38 -3.7664 -0.7346 0.9610 H 1 <1> 0.0271 39 H39 -2.6145 0.3308 0.0763 H 1 <1> 0.0271 40 H40 -3.7821 -0.5598 -2.0823 H 1 <1> 0.0310 41 H41 -5.0902 -1.1032 -0.9694 H 1 <1> 0.0310 42 H42 -5.8921 2.4452 0.0388 H 1 <1> 0.0534 43 H43 -5.6622 0.7563 0.8466 H 1 <1> 0.0534 44 H44 -5.0646 1.5475 -3.1282 H 1 <1> 0.0340 45 H45 -4.9838 3.9966 -2.7466 H 1 <1> 0.0235 46 H46 -6.2364 3.2418 -1.7127 H 1 <1> 0.0235 47 H47 -4.6543 3.7337 -1.0058 H 1 <1> 0.0235 48 H48 -2.6752 1.0797 -2.7282 H 1 <1> 0.0235 49 H49 -2.9066 2.7458 -3.3434 H 1 <1> 0.0235 50 H50 -2.5743 2.4635 -1.5957 H 1 <1> 0.0235 51 H51 -2.5482 -3.9237 -0.4368 H 1 <1> 0.0233 52 H52 -3.6008 -3.1704 0.8010 H 1 <1> 0.0233 53 H53 -4.0077 -3.0197 -0.9473 H 1 <1> 0.0233 54 H54 -0.4845 -0.0947 -1.3793 H 1 <1> 0.0280 55 H55 0.2904 0.5260 0.1238 H 1 <1> 0.0280 56 H56 1.6824 -0.9122 -2.2041 H 1 <1> 0.0312 57 H57 1.8365 0.8257 -1.7559 H 1 <1> 0.0312 58 H58 3.5424 -1.3439 2.4826 H 1 <1> 0.0322 59 H59 3.6925 -2.9244 1.6314 H 1 <1> 0.0322 60 H60 5.8317 -1.4953 1.8704 H 1 <1> 0.0272 61 H61 5.4426 -2.1159 0.2247 H 1 <1> 0.0272 62 H62 3.3732 1.6678 -2.0245 H 1 <1> 0.0282 63 H63 3.6060 2.2140 -0.3237 H 1 <1> 0.0282 64 H64 5.7689 1.6994 -2.4278 H 1 <1> 0.0393 65 H65 5.3018 3.2743 -1.6887 H 1 <1> 0.0393 66 H66 6.9538 -0.0848 -0.6311 H 1 <1> 0.0396 67 H67 7.1197 0.5713 1.0383 H 1 <1> 0.0396 68 H68 4.7617 -1.6658 -1.6635 H 1 <1> 0.0238 69 H69 3.9578 -0.4879 -2.7471 H 1 <1> 0.0238 70 H70 5.6449 -0.1981 -2.1864 H 1 <1> 0.0238 71 H71 -0.1262 -3.5819 -0.8714 H 1 <1> 0.0241 72 H72 -0.8665 -2.2427 -1.8021 H 1 <1> 0.0241 73 H73 0.9190 -2.4803 -1.8210 H 1 <1> 0.0241 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 31 1 5 4 5 1 6 5 6 1 7 6 1 1 8 4 7 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 2 13 10 12 1 14 12 13 1 15 12 14 1 16 7 15 1 17 3 16 1 18 16 17 1 19 17 18 1 20 18 19 2 21 19 2 1 22 19 20 1 23 20 21 1 24 21 22 1 25 22 32 1 26 22 23 1 27 23 18 1 28 23 24 1 29 24 25 1 30 25 26 1 31 26 27 1 32 27 22 1 33 26 28 2 34 23 29 1 35 3 30 1 36 5 33 1 37 5 34 1 38 6 35 1 39 6 36 1 40 7 37 1 41 8 38 1 42 8 39 1 43 9 40 1 44 9 41 1 45 11 42 1 46 11 43 1 47 12 44 1 48 13 45 1 49 13 46 1 50 13 47 1 51 14 48 1 52 14 49 1 53 14 50 1 54 15 51 1 55 15 52 1 56 15 53 1 57 16 54 1 58 16 55 1 59 17 56 1 60 17 57 1 61 20 58 1 62 20 59 1 63 21 60 1 64 21 61 1 65 24 62 1 66 24 63 1 67 25 64 1 68 25 65 1 69 27 66 1 70 27 67 1 71 29 68 1 72 29 69 1 73 29 70 1 74 30 71 1 75 30 72 1 76 30 73 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 43 47 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:35 2004 @MOLECULE 43 47 1 73 77 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -5.7708 0.4179 1.3582 N.4 1 <1> 0.2351 2 C2 -5.5073 -0.2411 0.0709 C.3 1 <1> 0.0123 3 C3 -5.3480 0.8160 -1.0375 C.3 1 <1> 0.1235 4 C4 -3.9832 1.5214 -0.9313 C.3 1 <1> 0.0900 5 O5 -2.9004 0.5874 -0.9308 O.3 1 <1> -0.3454 6 C6 -2.9672 -0.2855 0.2000 C.3 1 <1> 0.1658 7 C7 -4.2548 -1.1301 0.1824 C.3 1 <1> 0.0440 8 O8 -1.8223 -1.1419 0.2235 O.3 1 <1> -0.3391 9 C9 -1.0398 -0.9578 1.4061 C.3 1 <1> 0.1234 10 C10 -0.9583 -2.2936 2.1680 C.3 1 <1> 0.1000 11 C11 0.1199 -2.2231 3.2653 C.3 1 <1> 0.0103 12 C12 1.5036 -1.9628 2.6413 C.3 1 <1> 0.0910 13 C13 1.4976 -0.8711 1.5981 C.ar 1 <1> 0.0340 14 C14 0.3108 -0.4024 1.0220 C.ar 1 <1> 0.0370 15 C15 0.3536 0.6120 0.0580 C.ar 1 <1> 0.0975 16 C16 1.5832 1.1577 -0.3298 C.ar 1 <1> 0.0910 17 C17 2.7699 0.6889 0.2463 C.ar 1 <1> 0.0911 18 C18 2.7271 -0.3254 1.2103 C.ar 1 <1> 0.0974 19 O19 3.8885 -0.7841 1.7740 O.3 1 <1> -0.3689 20 C20 4.0853 1.2450 -0.1422 C.2 1 <1> 0.1916 21 C21 4.1259 2.3172 -1.1616 C.ar 1 <1> 0.0826 22 C22 2.9429 2.7903 -1.7416 C.ar 1 <1> 0.0585 23 C23 2.9926 3.8049 -2.7050 C.ar 1 <1> -0.0351 24 C24 4.2254 4.3463 -3.0885 C.ar 1 <1> -0.0471 25 C25 5.4085 3.8731 -2.5085 C.ar 1 <1> -0.0228 26 C26 5.3588 2.8586 -1.5450 C.ar 1 <1> 0.0846 27 O27 6.5165 2.3955 -0.9775 O.3 1 <1> -0.3720 28 C28 1.6306 2.2300 -1.3487 C.2 1 <1> 0.1895 29 O29 0.5943 2.6496 -1.8616 O.2 1 <1> -0.3350 30 O30 5.1216 0.8255 0.3706 O.2 1 <1> -0.3349 31 O31 -0.8077 1.0707 -0.5058 O.3 1 <1> -0.3689 32 O32 2.4246 -1.6129 3.6777 O.3 1 <1> -0.3857 33 O33 -0.6622 -3.3574 1.2593 O.3 1 <1> -0.3855 34 C34 -2.3147 -2.6243 2.7890 C.3 1 <1> -0.0239 35 C35 -2.1560 -3.7816 3.7709 C.3 1 <1> -0.0626 36 C36 -3.9363 2.3724 0.3345 C.3 1 <1> -0.0359 37 O37 -6.3900 1.7875 -0.9134 O.3 1 <1> -0.3836 38 C38 -5.3807 -0.4782 2.4563 C.3 1 <1> -0.0430 39 C39 -7.2035 0.7291 1.4652 C.3 1 <1> -0.0430 40 H40 -6.3828 -0.8562 -0.1260 H 1 <1> 0.0879 41 H41 -5.4251 0.3306 -2.0081 H 1 <1> 0.0676 42 H42 -3.8650 2.2254 -1.7523 H 1 <1> 0.0622 43 H43 -2.9159 0.2938 1.1195 H 1 <1> 0.0912 44 H44 -5.2478 1.2777 1.4158 H 1 <1> 0.2031 45 H45 -4.2332 -1.8098 -0.6822 H 1 <1> 0.0370 46 H46 -4.3228 -1.7106 1.1142 H 1 <1> 0.0370 47 H47 -1.5278 -0.2153 2.0545 H 1 <1> 0.0691 48 H48 -0.1131 -1.4022 3.9594 H 1 <1> 0.0323 49 H49 0.1539 -3.1775 3.8111 H 1 <1> 0.0323 50 H50 1.8532 -2.8930 2.1696 H 1 <1> 0.0659 51 H51 4.6220 -0.3097 1.4006 H 1 <1> 0.1961 52 H52 2.0765 4.1713 -3.1540 H 1 <1> 0.0691 53 H53 4.2639 5.1319 -3.8345 H 1 <1> 0.0682 54 H54 6.3631 4.2922 -2.8055 H 1 <1> 0.0704 55 H55 7.2530 2.8673 -1.3482 H 1 <1> 0.1951 56 H56 -1.5412 0.5964 -0.1324 H 1 <1> 0.1961 57 H57 3.2779 -1.4525 3.2920 H 1 <1> 0.2104 58 H58 -1.3350 -3.3882 0.5893 H 1 <1> 0.2103 59 H59 -2.7005 -1.7482 3.3307 H 1 <1> 0.0291 60 H60 -3.0233 -2.9202 2.0015 H 1 <1> 0.0291 61 H61 -3.1363 -4.0131 4.2131 H 1 <1> 0.0231 62 H62 -1.7815 -4.6717 3.2442 H 1 <1> 0.0231 63 H63 -1.4587 -3.4996 4.5735 H 1 <1> 0.0231 64 H64 -2.9567 2.8691 0.3960 H 1 <1> 0.0255 65 H65 -4.7248 3.1386 0.3008 H 1 <1> 0.0255 66 H66 -4.0707 1.7346 1.2205 H 1 <1> 0.0255 67 H67 -7.2305 1.3497 -0.9793 H 1 <1> 0.2102 68 H68 -5.5810 0.0222 3.4152 H 1 <1> 0.0778 69 H69 -5.9668 -1.4078 2.4081 H 1 <1> 0.0778 70 H70 -4.3071 -0.7079 2.3896 H 1 <1> 0.0778 71 H71 -7.4869 1.3995 0.6405 H 1 <1> 0.0778 72 H72 -7.7946 -0.1958 1.3941 H 1 <1> 0.0778 73 H73 -7.4077 1.2321 2.4219 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 40 1 3 2 3 1 4 3 41 1 5 3 4 1 6 4 42 1 7 4 5 1 8 5 6 1 9 6 43 1 10 6 7 1 11 7 2 1 12 6 8 1 13 8 9 1 14 9 10 1 15 10 11 1 16 11 12 1 17 12 13 1 18 13 14 ar 19 14 9 1 20 14 15 ar 21 15 16 ar 22 16 17 ar 23 17 18 ar 24 18 13 ar 25 18 19 1 26 17 20 1 27 20 21 1 28 21 22 ar 29 22 23 ar 30 23 24 ar 31 24 25 ar 32 25 26 ar 33 26 21 ar 34 26 27 1 35 22 28 1 36 28 16 1 37 28 29 2 38 20 30 2 39 15 31 1 40 12 32 1 41 10 33 1 42 10 34 1 43 34 35 1 44 4 36 1 45 3 37 1 46 1 38 1 47 1 39 1 48 1 44 1 49 7 45 1 50 7 46 1 51 9 47 1 52 11 48 1 53 11 49 1 54 12 50 1 55 19 51 1 56 23 52 1 57 24 53 1 58 25 54 1 59 27 55 1 60 31 56 1 61 32 57 1 62 33 58 1 63 34 59 1 64 34 60 1 65 35 61 1 66 35 62 1 67 35 63 1 68 36 64 1 69 36 65 1 70 36 66 1 71 37 67 1 72 38 68 1 73 38 69 1 74 38 70 1 75 39 71 1 76 39 72 1 77 39 73 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 21 23 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:35 2004 @MOLECULE 21 23 1 37 39 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -0.5007 0.3472 3.1017 S.3 1 <1> -0.0458 2 S2 0.9253 0.7417 1.6973 S.3 1 <1> -0.0477 3 C3 0.0995 0.5803 0.0835 C.3 1 <1> 0.1887 4 N4 -0.5886 -0.7024 0.2887 N.am 1 <1> -0.2608 5 C5 -1.5261 -0.9513 1.1986 C.2 1 <1> 0.2390 6 C6 -2.0499 0.0591 2.1910 C.3 1 <1> 0.2079 7 N7 -2.1211 1.0949 1.1504 N.am 1 <1> -0.2594 8 C8 -1.1984 1.3391 0.2241 C.2 1 <1> 0.2370 9 O9 -1.4181 2.2479 -0.5750 O.2 1 <1> -0.3345 10 C10 -3.3241 1.9395 1.1318 C.3 1 <1> 0.0199 11 C11 -3.2008 -0.1585 3.1723 C.3 1 <1> 0.0900 12 O12 -4.2987 -0.7710 2.4909 O.3 1 <1> -0.3909 13 O13 -2.0002 -2.0857 1.2345 O.2 1 <1> -0.3344 14 C14 -0.2048 -1.8134 -0.5941 C.3 1 <1> 0.0199 15 C15 1.0934 0.8594 -1.0430 C.3 1 <1> 0.0184 16 C16 2.4066 0.1806 -0.7353 C.ar 1 <1> -0.0434 17 C17 3.3056 0.7693 0.1620 C.ar 1 <1> -0.0584 18 C18 4.5231 0.1399 0.4473 C.ar 1 <1> -0.0615 19 C19 4.8417 -1.0783 -0.1647 C.ar 1 <1> -0.0617 20 C20 3.9427 -1.6671 -1.0620 C.ar 1 <1> -0.0615 21 C21 2.7251 -1.0376 -1.3473 C.ar 1 <1> -0.0584 22 H22 -3.2407 2.6635 0.3079 H 1 <1> 0.0481 23 H23 -4.2170 1.3171 0.9726 H 1 <1> 0.0481 24 H24 -3.4129 2.4868 2.0818 H 1 <1> 0.0481 25 H25 -2.8749 -0.8197 3.9887 H 1 <1> 0.0598 26 H26 -3.5301 0.8081 3.5812 H 1 <1> 0.0598 27 H27 -5.0100 -0.9032 3.1066 H 1 <1> 0.2096 28 H28 -0.7957 -2.7024 -0.3285 H 1 <1> 0.0481 29 H29 -0.4088 -1.5477 -1.6418 H 1 <1> 0.0481 30 H30 0.8635 -2.0422 -0.4664 H 1 <1> 0.0481 31 H31 0.7022 0.4642 -1.9920 H 1 <1> 0.0353 32 H32 1.2643 1.9425 -1.1298 H 1 <1> 0.0353 33 H33 3.0590 1.7125 0.6359 H 1 <1> 0.0620 34 H34 5.2192 0.5958 1.1421 H 1 <1> 0.0618 35 H35 5.7845 -1.5656 0.0562 H 1 <1> 0.0618 36 H36 4.1893 -2.6103 -1.5358 H 1 <1> 0.0618 37 H37 2.0290 -1.4935 -2.0421 H 1 <1> 0.0620 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 6 7 1 8 7 8 1 9 8 3 1 10 8 9 2 11 7 10 1 12 6 11 1 13 11 12 1 14 5 13 2 15 4 14 1 16 3 15 1 17 15 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 16 ar 24 10 22 1 25 10 23 1 26 10 24 1 27 11 25 1 28 11 26 1 29 12 27 1 30 14 28 1 31 14 29 1 32 14 30 1 33 15 31 1 34 15 32 1 35 17 33 1 36 18 34 1 37 19 35 1 38 20 36 1 39 21 37 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 23 25 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:35 2004 @MOLECULE 23 25 1 39 41 1 0 0 SMALL GASTEIGER @ATOM 1 S1 2.2281 -2.6738 1.5024 S.3 1 <1> -0.0097 2 S2 0.2845 -2.1218 1.7840 S.3 1 <1> -0.0097 3 S3 -0.1841 -0.1609 2.0952 S.3 1 <1> -0.0387 4 C4 0.2851 0.7701 0.6039 C.3 1 <1> 0.1894 5 N5 1.5187 1.5406 0.8167 N.am 1 <1> -0.2608 6 C6 2.7909 1.2038 0.6242 C.2 1 <1> 0.2390 7 C7 3.3672 -0.0972 0.1190 C.3 1 <1> 0.2086 8 S8 3.6818 -1.2426 1.4981 S.3 1 <1> -0.0368 9 N9 2.1556 -0.4992 -0.6098 N.am 1 <1> -0.2593 10 C10 0.8836 -0.1560 -0.4277 C.2 1 <1> 0.2370 11 O11 0.0819 -0.6643 -1.2099 O.2 1 <1> -0.3345 12 C12 2.3876 -1.4330 -1.7212 C.3 1 <1> 0.0199 13 C13 4.6465 0.1698 -0.6728 C.3 1 <1> 0.0900 14 O14 4.3143 0.7734 -1.9258 O.3 1 <1> -0.3909 15 O15 3.6147 2.0757 0.8964 O.2 1 <1> -0.3344 16 C16 1.3129 2.9047 1.3245 C.3 1 <1> 0.0199 17 C17 -0.8476 1.7032 0.1784 C.3 1 <1> 0.0184 18 C18 -1.9427 0.8981 -0.4795 C.ar 1 <1> -0.0434 19 C19 -2.0842 0.9157 -1.8722 C.ar 1 <1> -0.0584 20 C20 -3.0994 0.1692 -2.4822 C.ar 1 <1> -0.0615 21 C21 -3.9732 -0.5948 -1.6994 C.ar 1 <1> -0.0617 22 C22 -3.8317 -0.6124 -0.3067 C.ar 1 <1> -0.0615 23 C23 -2.8165 0.1340 0.3033 C.ar 1 <1> -0.0584 24 H24 1.4246 -1.6693 -2.1974 H 1 <1> 0.0481 25 H25 3.0520 -0.9714 -2.4665 H 1 <1> 0.0481 26 H26 2.8374 -2.3626 -1.3424 H 1 <1> 0.0481 27 H27 5.2978 0.8542 -0.1095 H 1 <1> 0.0598 28 H28 5.1724 -0.7775 -0.8623 H 1 <1> 0.0598 29 H29 5.1139 0.9364 -2.4122 H 1 <1> 0.2096 30 H30 2.2912 3.3922 1.4483 H 1 <1> 0.0481 31 H31 0.7118 3.4847 0.6088 H 1 <1> 0.0481 32 H32 0.8045 2.8694 2.2993 H 1 <1> 0.0481 33 H33 -1.2618 2.2135 1.0604 H 1 <1> 0.0353 34 H34 -0.4698 2.4447 -0.5409 H 1 <1> 0.0353 35 H35 -1.4077 1.5074 -2.4783 H 1 <1> 0.0620 36 H36 -3.2089 0.1827 -3.5606 H 1 <1> 0.0618 37 H37 -4.7593 -1.1727 -2.1717 H 1 <1> 0.0618 38 H38 -4.5083 -1.2040 0.2994 H 1 <1> 0.0618 39 H39 -2.7070 0.1203 1.3817 H 1 <1> 0.0620 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 1 1 9 7 9 1 10 9 10 1 11 10 4 1 12 10 11 2 13 9 12 1 14 7 13 1 15 13 14 1 16 6 15 2 17 5 16 1 18 4 17 1 19 17 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 18 ar 26 12 24 1 27 12 25 1 28 12 26 1 29 13 27 1 30 13 28 1 31 14 29 1 32 16 30 1 33 16 31 1 34 16 32 1 35 17 33 1 36 17 34 1 37 19 35 1 38 20 36 1 39 21 37 1 40 22 38 1 41 23 39 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 23 24 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:35 2004 @MOLECULE 23 24 1 45 46 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -2.0015 -1.6595 0.9710 S.3 1 <1> -0.1209 2 C2 -2.5294 -0.5140 -0.3411 C.3 1 <1> 0.1981 3 N3 -1.8637 0.7855 -0.1700 N.am 1 <1> -0.2600 4 C4 -0.6494 0.9666 -0.6812 C.2 1 <1> 0.2362 5 C5 -0.0148 -0.1885 -1.4183 C.3 1 <1> 0.1789 6 N6 -1.0110 -0.9400 -2.1953 N.am 1 <1> -0.2615 7 C7 -2.2319 -1.1103 -1.6960 C.2 1 <1> 0.2381 8 O8 -3.0909 -1.7335 -2.3179 O.2 1 <1> -0.3344 9 C9 -0.6615 -1.4973 -3.5099 C.3 1 <1> 0.0198 10 S10 0.8167 -1.2965 -0.2380 S.3 1 <1> -0.1228 11 C11 0.3475 -2.9763 -0.7581 C.3 1 <1> -0.0151 12 C12 1.0876 0.3258 -2.3429 C.3 1 <1> 0.0176 13 C13 2.1113 1.0841 -1.5324 C.ar 1 <1> -0.0435 14 C14 3.0251 0.3886 -0.7317 C.ar 1 <1> -0.0584 15 C15 3.9742 1.0917 0.0198 C.ar 1 <1> -0.0615 16 C16 4.0095 2.4904 -0.0294 C.ar 1 <1> -0.0617 17 C17 3.0957 3.1859 -0.8301 C.ar 1 <1> -0.0615 18 C18 2.1466 2.4828 -1.5816 C.ar 1 <1> -0.0584 19 O19 -0.0621 2.0403 -0.5576 O.2 1 <1> -0.3345 20 C20 -2.5331 1.8729 0.5583 C.3 1 <1> 0.0199 21 C21 -4.0384 -0.3542 -0.1618 C.3 1 <1> 0.0892 22 O22 -4.5555 0.4842 -1.1984 O.3 1 <1> -0.3909 23 C23 -2.8176 -3.2373 0.5752 C.3 1 <1> -0.0151 24 H24 -1.5380 -2.0183 -3.9225 H 1 <1> 0.0481 25 H25 -0.3707 -0.6876 -4.1953 H 1 <1> 0.0481 26 H26 0.1654 -2.2151 -3.4052 H 1 <1> 0.0481 27 H27 0.8190 -3.7052 -0.0825 H 1 <1> 0.0341 28 H28 -0.7449 -3.0938 -0.7057 H 1 <1> 0.0341 29 H29 0.6958 -3.1621 -1.7848 H 1 <1> 0.0341 30 H30 1.5832 -0.5213 -2.8395 H 1 <1> 0.0353 31 H31 0.6574 1.0025 -3.0958 H 1 <1> 0.0353 32 H32 2.9978 -0.6944 -0.6936 H 1 <1> 0.0620 33 H33 4.6818 0.5531 0.6398 H 1 <1> 0.0618 34 H34 4.7444 3.0348 0.5525 H 1 <1> 0.0618 35 H35 3.1230 4.2689 -0.8682 H 1 <1> 0.0618 36 H36 1.4390 3.0214 -2.2016 H 1 <1> 0.0620 37 H37 -1.8730 2.7527 0.5742 H 1 <1> 0.0481 38 H38 -3.4732 2.1396 0.0532 H 1 <1> 0.0481 39 H39 -2.7387 1.5606 1.5928 H 1 <1> 0.0481 40 H40 -4.5274 -1.3376 -0.2222 H 1 <1> 0.0598 41 H41 -4.2511 0.1113 0.8119 H 1 <1> 0.0598 42 H42 -5.4934 0.5790 -1.0806 H 1 <1> 0.2096 43 H43 -2.5409 -3.9839 1.3342 H 1 <1> 0.0341 44 H44 -3.9098 -3.1069 0.5826 H 1 <1> 0.0341 45 H45 -2.4889 -3.5922 -0.4127 H 1 <1> 0.0341 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 2 1 8 7 8 2 9 6 9 1 10 5 10 1 11 10 11 1 12 5 12 1 13 12 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 13 ar 20 4 19 2 21 3 20 1 22 2 21 1 23 21 22 1 24 1 23 1 25 9 24 1 26 9 25 1 27 9 26 1 28 11 27 1 29 11 28 1 30 11 29 1 31 12 30 1 32 12 31 1 33 14 32 1 34 15 33 1 35 16 34 1 36 17 35 1 37 18 36 1 38 20 37 1 39 20 38 1 40 20 39 1 41 21 40 1 42 21 41 1 43 22 42 1 44 23 43 1 45 23 44 1 46 23 45 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 27 27 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:35 2004 @MOLECULE 27 27 1 56 56 1 0 0 SMALL GASTEIGER @ATOM 1 O1 5.9607 0.0360 -1.8799 O.3 1 <1> -0.3014 2 C2 5.9148 -0.3661 -0.5084 C.3 1 <1> 0.0636 3 C3 6.3271 0.7096 0.5135 C.3 1 <1> -0.0279 4 C4 5.8000 0.4430 1.9357 C.3 1 <1> -0.0509 5 C5 5.2862 1.6796 2.6962 C.3 1 <1> -0.0530 6 C6 3.9254 1.4659 3.3849 C.3 1 <1> -0.0531 7 C7 2.9266 2.6180 3.1683 C.3 1 <1> -0.0531 8 C8 1.4920 2.1677 2.8360 C.3 1 <1> -0.0531 9 C9 0.8038 3.0015 1.7393 C.3 1 <1> -0.0530 10 C10 0.0370 2.1642 0.6985 C.3 1 <1> -0.0501 11 C11 0.2277 2.6148 -0.7616 C.3 1 <1> -0.0168 12 C12 0.4325 1.4408 -1.7370 C.3 1 <1> 0.1368 13 C13 1.5376 1.5720 -2.7575 C.2 1 <1> 0.1743 14 C14 2.4244 0.4181 -3.0261 C.2 1 <1> 0.0145 15 C15 3.7121 0.0738 -2.8875 C.2 1 <1> 0.0414 16 C16 4.9993 0.7159 -2.5402 C.2 1 <1> 0.2783 17 O17 5.1948 1.8780 -2.8557 O.2 1 <1> -0.2974 18 O18 1.6998 2.6311 -3.3616 O.2 1 <1> -0.3356 19 O19 -0.7956 1.2255 -2.4372 O.3 1 <1> -0.2877 20 C20 -1.6323 0.2739 -1.9714 C.2 1 <1> 0.2557 21 O21 -1.3535 -0.3385 -0.9537 O.2 1 <1> -0.2964 22 C22 -2.9132 -0.0325 -2.7100 C.3 1 <1> 0.0503 23 C23 -3.6667 -1.1453 -1.9829 C.3 1 <1> -0.0026 24 C24 -5.0706 -1.2434 -2.5302 C.2 1 <1> 0.0445 25 O25 -5.4343 -0.4871 -3.4157 O.co2 1 <1> -0.5464 26 O26 -5.9043 -2.1474 -2.0506 O.co2 1 <1> -0.5464 27 C27 6.7897 -1.6018 -0.3177 C.3 1 <1> -0.0397 28 H28 4.8773 -0.6542 -0.2837 H 1 <1> 0.0578 29 H29 7.4252 0.7491 0.5630 H 1 <1> 0.0288 30 H30 5.9313 1.6816 0.1841 H 1 <1> 0.0288 31 H31 4.9651 -0.2698 1.8667 H 1 <1> 0.0266 32 H32 6.6164 0.0079 2.5308 H 1 <1> 0.0266 33 H33 6.0178 1.9456 3.4733 H 1 <1> 0.0265 34 H34 5.1756 2.5112 1.9848 H 1 <1> 0.0265 35 H35 3.4691 0.5475 2.9871 H 1 <1> 0.0265 36 H36 4.0902 1.3642 4.4677 H 1 <1> 0.0265 37 H37 2.8815 3.2197 4.0880 H 1 <1> 0.0265 38 H38 3.2827 3.2374 2.3320 H 1 <1> 0.0265 39 H39 1.5226 1.1235 2.4915 H 1 <1> 0.0265 40 H40 0.8800 2.2443 3.7468 H 1 <1> 0.0265 41 H41 0.0842 3.6837 2.2155 H 1 <1> 0.0265 42 H42 1.5709 3.5799 1.2036 H 1 <1> 0.0265 43 H43 0.3781 1.1209 0.7704 H 1 <1> 0.0266 44 H44 -1.0375 2.2240 0.9259 H 1 <1> 0.0266 45 H45 -0.6659 3.1701 -1.0826 H 1 <1> 0.0297 46 H46 1.1140 3.2635 -0.8214 H 1 <1> 0.0297 47 H47 0.6458 0.5458 -1.1343 H 1 <1> 0.0710 48 H48 1.8591 -0.3992 -3.4715 H 1 <1> 0.0781 49 H49 3.8519 -0.9872 -3.0891 H 1 <1> 0.0832 50 H50 -3.5485 0.8648 -2.7431 H 1 <1> 0.0434 51 H51 -2.6834 -0.3673 -3.7323 H 1 <1> 0.0434 52 H52 -3.1554 -2.1064 -2.1401 H 1 <1> 0.0319 53 H53 -3.7188 -0.9196 -0.9076 H 1 <1> 0.0319 54 H54 6.7518 -1.9079 0.7382 H 1 <1> 0.0253 55 H55 6.4163 -2.4260 -0.9432 H 1 <1> 0.0253 56 H56 7.8308 -1.3693 -0.5860 H 1 <1> 0.0253 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 2 15 15 16 1 16 16 1 1 17 16 17 2 18 13 18 2 19 12 19 1 20 19 20 1 21 20 21 2 22 20 22 1 23 22 23 1 24 23 24 1 25 24 25 1 26 24 26 1 27 2 27 1 28 2 28 1 29 3 29 1 30 3 30 1 31 4 31 1 32 4 32 1 33 5 33 1 34 5 34 1 35 6 35 1 36 6 36 1 37 7 37 1 38 7 38 1 39 8 39 1 40 8 40 1 41 9 41 1 42 9 42 1 43 10 43 1 44 10 44 1 45 11 45 1 46 11 46 1 47 12 47 1 48 14 48 1 49 15 49 1 50 22 50 1 51 22 51 1 52 23 52 1 53 23 53 1 54 27 54 1 55 27 55 1 56 27 56 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 40 42 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:35 2004 @MOLECULE 40 42 1 62 64 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -1.5700 -1.3298 0.5083 N.pl3 1 <1> -0.3053 2 C2 -0.9747 -2.4248 -0.2711 C.3 1 <1> 0.0906 3 C3 0.0236 -1.7282 -1.2145 C.3 1 <1> 0.1333 4 N4 0.2409 -0.4468 -0.5275 N.pl3 1 <1> -0.2993 5 C5 -0.6032 -0.3737 0.5364 C.2 1 <1> 0.1705 6 N6 -0.4955 0.5286 1.4938 N.2 1 <1> -0.2644 7 C7 0.5553 1.5564 1.5108 C.3 1 <1> 0.1576 8 O8 1.8384 0.9393 1.6441 O.3 1 <1> -0.3494 9 C9 2.8911 1.9035 1.5600 C.3 1 <1> 0.1108 10 C10 2.8089 2.9381 2.6978 C.3 1 <1> 0.1113 11 C11 1.4198 3.6020 2.7329 C.3 1 <1> 0.1098 12 C12 0.2862 2.5633 2.6445 C.3 1 <1> 0.1100 13 N13 -0.9991 3.2405 2.4202 N.am 1 <1> -0.2745 14 C14 -1.1850 4.0906 1.2354 C.3 1 <1> 0.0185 15 C15 -1.9937 3.0841 3.2891 C.2 1 <1> 0.2412 16 O16 -1.8578 2.3282 4.2499 O.2 1 <1> -0.3325 17 C17 -3.2898 3.8345 3.0963 C.3 1 <1> 0.0451 18 N18 -4.1178 3.7006 4.3034 N.4 1 <1> 0.2323 19 C19 -5.3888 4.4127 4.1073 C.3 1 <1> -0.0443 20 O20 1.3075 4.5134 1.6367 O.3 1 <1> -0.3867 21 O21 3.0488 2.2836 3.9464 O.3 1 <1> -0.3865 22 C22 4.2465 1.1989 1.5938 C.3 1 <1> 0.0810 23 O23 5.2911 2.1694 1.4844 O.3 1 <1> -0.3011 24 C24 6.5675 1.7297 1.4868 C.2 1 <1> 0.3316 25 O25 6.8010 0.5353 1.5728 O.2 1 <1> -0.2948 26 N26 7.5703 2.5985 1.3956 N.am 1 <1> -0.2838 27 C27 0.9267 -2.6873 -1.9524 C.2 1 <1> 0.2194 28 N28 0.6973 -3.9966 -1.9977 N.am 1 <1> -0.2948 29 C29 -0.4443 -4.6536 -1.3450 C.3 1 <1> 0.0543 30 C30 -1.5657 -3.6766 -0.9457 C.3 1 <1> 0.0986 31 O31 -2.2860 -3.2837 -2.1169 O.3 1 <1> -0.3876 32 O32 1.9136 -2.2400 -2.5347 O.2 1 <1> -0.3361 33 H33 -0.3011 -2.8739 0.4558 H 1 <1> 0.0592 34 H34 -0.6439 -1.4220 -2.0172 H 1 <1> 0.0674 35 H35 0.4822 2.0553 0.5467 H 1 <1> 0.0815 36 H36 2.8556 2.4081 0.5968 H 1 <1> 0.0644 37 H37 3.5668 3.7029 2.5411 H 1 <1> 0.0647 38 H38 1.3166 4.1650 3.6582 H 1 <1> 0.0644 39 H39 0.1883 2.0383 3.5924 H 1 <1> 0.0620 40 H40 -2.2411 -4.1719 -0.2513 H 1 <1> 0.0636 41 H41 -2.5064 -1.2946 0.9359 H 1 <1> 0.1690 42 H42 0.9199 0.2759 -0.8058 H 1 <1> 0.1695 43 H43 -2.2044 4.5037 1.2474 H 1 <1> 0.0480 44 H44 -0.4623 4.9197 1.2515 H 1 <1> 0.0480 45 H45 -1.0511 3.4941 0.3210 H 1 <1> 0.0480 46 H46 -3.0814 4.9007 2.9240 H 1 <1> 0.0929 47 H47 -3.8390 3.4165 2.2398 H 1 <1> 0.0929 48 H48 -4.3128 2.7272 4.4779 H 1 <1> 0.2017 49 H49 -3.6376 4.1019 5.0935 H 1 <1> 0.2017 50 H50 -6.0019 4.3075 5.0145 H 1 <1> 0.0777 51 H51 -5.1965 5.4806 3.9268 H 1 <1> 0.0777 52 H52 -5.9334 3.9804 3.2550 H 1 <1> 0.0777 53 H53 2.0076 5.1530 1.6933 H 1 <1> 0.2100 54 H54 3.9061 1.8751 3.9218 H 1 <1> 0.2100 55 H55 4.3618 0.6574 2.5443 H 1 <1> 0.0564 56 H56 4.3231 0.4969 0.7505 H 1 <1> 0.0564 57 H57 8.5158 2.2728 1.3974 H 1 <1> 0.1816 58 H58 7.3789 3.5775 1.3252 H 1 <1> 0.1816 59 H59 1.3404 -4.5688 -2.5066 H 1 <1> 0.1789 60 H60 -0.8717 -5.3938 -2.0373 H 1 <1> 0.0540 61 H61 -0.0913 -5.1545 -0.4315 H 1 <1> 0.0540 62 H62 -2.6493 -4.0578 -2.5308 H 1 <1> 0.2100 @BOND 1 1 2 1 2 2 33 1 3 2 3 1 4 3 34 1 5 3 4 1 6 4 5 1 7 5 1 1 8 5 6 2 9 6 7 1 10 7 35 1 11 7 8 1 12 8 9 1 13 9 36 1 14 9 10 1 15 10 37 1 16 10 11 1 17 11 38 1 18 11 12 1 19 12 39 1 20 12 7 1 21 12 13 1 22 13 14 1 23 13 15 1 24 15 16 2 25 15 17 1 26 17 18 1 27 18 19 1 28 11 20 1 29 10 21 1 30 9 22 1 31 22 23 1 32 23 24 1 33 24 25 2 34 24 26 1 35 3 27 1 36 27 28 1 37 28 29 1 38 29 30 1 39 30 40 1 40 30 2 1 41 30 31 1 42 27 32 2 43 1 41 1 44 4 42 1 45 14 43 1 46 14 44 1 47 14 45 1 48 17 46 1 49 17 47 1 50 18 48 1 51 18 49 1 52 19 50 1 53 19 51 1 54 19 52 1 55 20 53 1 56 21 54 1 57 22 55 1 58 22 56 1 59 26 57 1 60 26 58 1 61 28 59 1 62 29 60 1 63 29 61 1 64 31 62 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 19 20 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:35 2004 @MOLECULE 19 20 1 41 42 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -3.2283 -2.4906 1.2375 N.4 1 <1> 0.2357 2 C2 -2.4530 -1.2418 1.2164 C.3 1 <1> -0.0046 3 C3 -3.0820 -0.2362 2.1764 C.3 1 <1> -0.0178 4 C4 -1.0323 -1.5242 1.6430 C.2 1 <1> -0.0284 5 C5 -0.0535 -0.6669 1.3225 C.2 1 <1> -0.0094 6 C6 -0.3650 0.5567 0.5503 C.ar 1 <1> -0.0174 7 C7 -0.2334 1.8151 1.1496 C.ar 1 <1> -0.0540 8 C8 -0.5281 2.9725 0.4191 C.ar 1 <1> -0.0612 9 C9 -0.9543 2.8716 -0.9106 C.ar 1 <1> -0.0617 10 C10 -1.0858 1.6132 -1.5099 C.ar 1 <1> -0.0612 11 C11 -0.7912 0.4557 -0.7794 C.ar 1 <1> -0.0540 12 C12 1.3389 -0.9436 1.7406 C.ar 1 <1> -0.0174 13 C13 1.7924 -0.5129 2.9932 C.ar 1 <1> -0.0540 14 C14 3.1096 -0.7747 3.3887 C.ar 1 <1> -0.0612 15 C15 3.9733 -1.4672 2.5317 C.ar 1 <1> -0.0617 16 C16 3.5199 -1.8979 1.2791 C.ar 1 <1> -0.0612 17 C17 2.2027 -1.6361 0.8836 C.ar 1 <1> -0.0540 18 C18 -4.5458 -2.2597 0.6278 C.3 1 <1> -0.0428 19 C19 -2.5115 -3.5253 0.4783 C.3 1 <1> -0.0428 20 H20 -3.3417 -2.8069 2.1878 H 1 <1> 0.2034 21 H21 -2.4399 -0.8276 0.1975 H 1 <1> 0.0895 22 H22 -2.4962 0.6946 2.1545 H 1 <1> 0.0287 23 H23 -4.1144 -0.0170 1.8666 H 1 <1> 0.0287 24 H24 -3.0752 -0.6396 3.1997 H 1 <1> 0.0287 25 H25 -0.8031 -2.4246 2.2111 H 1 <1> 0.0634 26 H26 0.0967 1.8933 2.1792 H 1 <1> 0.0624 27 H27 -0.4263 3.9469 0.8831 H 1 <1> 0.0618 28 H28 -1.1825 3.7678 -1.4761 H 1 <1> 0.0618 29 H29 -1.4157 1.5350 -2.5395 H 1 <1> 0.0618 30 H30 -0.8931 -0.5187 -1.2434 H 1 <1> 0.0624 31 H31 1.1236 0.0233 3.6568 H 1 <1> 0.0624 32 H32 3.4607 -0.4412 4.3585 H 1 <1> 0.0618 33 H33 4.9932 -1.6699 2.8380 H 1 <1> 0.0618 34 H34 4.1887 -2.4340 0.6155 H 1 <1> 0.0618 35 H35 1.8516 -1.9696 -0.0862 H 1 <1> 0.0624 36 H36 -5.1190 -3.1983 0.6476 H 1 <1> 0.0778 37 H37 -5.0932 -1.4937 1.1965 H 1 <1> 0.0778 38 H38 -4.4244 -1.9362 -0.4165 H 1 <1> 0.0778 39 H39 -1.5275 -3.6918 0.9409 H 1 <1> 0.0778 40 H40 -3.0803 -4.4666 0.4979 H 1 <1> 0.0778 41 H41 -2.3674 -3.1957 -0.5612 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 2 5 5 6 1 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 11 ar 11 11 6 ar 12 5 12 1 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 12 ar 19 1 18 1 20 1 19 1 21 1 20 1 22 2 21 1 23 3 22 1 24 3 23 1 25 3 24 1 26 4 25 1 27 7 26 1 28 8 27 1 29 9 28 1 30 10 29 1 31 11 30 1 32 13 31 1 33 14 32 1 34 15 33 1 35 16 34 1 36 17 35 1 37 18 36 1 38 18 37 1 39 18 38 1 40 19 39 1 41 19 40 1 42 19 41 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 32 36 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:35 2004 @MOLECULE 32 36 1 53 57 1 0 0 SMALL GASTEIGER @ATOM 1 C1 6.2966 -2.1494 1.8315 C.3 1 <1> -0.0340 2 C2 5.2366 -2.1116 0.4521 C.ar 1 <1> -0.0173 3 C3 4.1782 -1.1963 0.4075 C.ar 1 <1> 0.0663 4 N4 3.9927 -0.3548 1.4337 N.ar 1 <1> -0.2741 5 C5 2.9982 0.5431 1.4491 C.ar 1 <1> 0.0657 6 C6 2.1115 0.6231 0.3686 C.ar 1 <1> 0.0398 7 C7 2.2750 -0.2405 -0.7211 C.ar 1 <1> 0.0845 8 C8 3.3254 -1.1659 -0.7024 C.ar 1 <1> 0.0378 9 C9 3.5309 -2.0509 -1.7676 C.ar 1 <1> -0.0437 10 C10 4.5893 -2.9662 -1.7229 C.ar 1 <1> -0.0565 11 C11 5.4421 -2.9966 -0.6131 C.ar 1 <1> -0.0505 12 N12 1.3917 -0.1790 -1.8248 N.pl3 1 <1> -0.2872 13 C13 0.1799 -0.9092 -1.8028 C.ar 1 <1> 0.0758 14 C14 -0.5760 -1.0466 -2.9732 C.ar 1 <1> 0.0833 15 C15 -1.7750 -1.7690 -2.9514 C.ar 1 <1> -0.0093 16 C16 -2.2181 -2.3541 -1.7592 C.ar 1 <1> 0.0777 17 C17 -1.4622 -2.2167 -0.5888 C.ar 1 <1> -0.0355 18 C18 -0.2632 -1.4943 -0.6106 C.ar 1 <1> -0.0366 19 N19 -3.4300 -3.0843 -1.7371 N.am 1 <1> -0.1876 20 S20 -4.0656 -3.6792 -0.2190 S.o2 1 <1> 0.0253 21 O21 -5.2022 -4.5096 -0.4708 O.2 1 <1> -0.1995 22 O22 -3.0589 -4.4401 0.4537 O.2 1 <1> -0.1995 23 C23 -4.5584 -2.2803 0.8184 C.3 1 <1> 0.0794 24 O24 -0.1423 -0.4741 -4.1398 O.3 1 <1> -0.3672 25 C25 -0.9644 -0.6125 -5.3017 C.3 1 <1> 0.0298 26 C26 1.0722 1.5609 0.3840 C.ar 1 <1> -0.0149 27 C27 0.9196 2.4188 1.4798 C.ar 1 <1> 0.0955 28 C28 1.8063 2.3389 2.5602 C.ar 1 <1> 0.0987 29 C29 2.8456 1.4010 2.5449 C.ar 1 <1> 0.0004 30 O30 1.4374 3.2783 3.4867 O.3 1 <1> -0.3348 31 C31 0.5800 4.1911 2.7965 C.3 1 <1> 0.1364 32 O32 0.0088 3.4071 1.7458 O.3 1 <1> -0.3355 33 H33 7.0569 -2.9293 1.6776 H 1 <1> 0.0287 34 H34 6.7987 -1.1774 1.9455 H 1 <1> 0.0287 35 H35 5.7220 -2.3836 2.7398 H 1 <1> 0.0287 36 H36 2.8705 -2.0274 -2.6269 H 1 <1> 0.0649 37 H37 4.7485 -3.6514 -2.5477 H 1 <1> 0.0635 38 H38 6.2616 -3.7054 -0.5785 H 1 <1> 0.0645 39 H39 1.6308 0.3973 -2.6443 H 1 <1> 0.1937 40 H40 -2.3603 -1.8753 -3.8576 H 1 <1> 0.0627 41 H41 -1.8053 -2.6697 0.3343 H 1 <1> 0.0604 42 H42 0.3221 -1.3880 0.2956 H 1 <1> 0.0603 43 H43 -3.9232 -3.2604 -2.5890 H 1 <1> 0.2305 44 H44 -4.9564 -2.6628 1.7699 H 1 <1> 0.0519 45 H45 -3.6871 -1.6417 1.0256 H 1 <1> 0.0519 46 H46 -5.3404 -1.6952 0.3124 H 1 <1> 0.0519 47 H47 -0.4795 -0.1014 -6.1465 H 1 <1> 0.0488 48 H48 -1.0870 -1.6771 -5.5498 H 1 <1> 0.0488 49 H49 -1.9478 -0.1536 -5.1222 H 1 <1> 0.0488 50 H50 0.3856 1.6228 -0.4525 H 1 <1> 0.0672 51 H51 3.5321 1.3391 3.3815 H 1 <1> 0.0723 52 H52 -0.2108 4.5709 3.4600 H 1 <1> 0.0797 53 H53 1.1520 5.0311 2.3757 H 1 <1> 0.0797 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 3 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 2 ar 13 7 12 1 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 13 ar 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 14 24 1 27 24 25 1 28 6 26 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 29 5 ar 33 28 30 1 34 30 31 1 35 31 32 1 36 32 27 1 37 1 33 1 38 1 34 1 39 1 35 1 40 9 36 1 41 10 37 1 42 11 38 1 43 12 39 1 44 15 40 1 45 17 41 1 46 18 42 1 47 19 43 1 48 23 44 1 49 23 45 1 50 23 46 1 51 25 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 29 51 1 56 31 52 1 57 31 53 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 29 33 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:35 2004 @MOLECULE 29 33 1 46 50 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -5.9614 -2.3087 0.5061 S.o2 1 <1> 0.0247 2 O2 -6.9915 -3.2997 0.4645 O.2 1 <1> -0.1996 3 O3 -6.3370 -1.2684 1.4125 O.2 1 <1> -0.1996 4 N4 -4.4675 -3.0425 1.0470 N.am 1 <1> -0.1906 5 C5 -3.3148 -2.2438 1.2359 C.ar 1 <1> 0.0685 6 C6 -2.1032 -2.8399 1.6055 C.ar 1 <1> -0.0427 7 C7 -0.9627 -2.0497 1.7924 C.ar 1 <1> -0.0459 8 C8 -1.0338 -0.6635 1.6097 C.ar 1 <1> 0.0419 9 C9 -2.2455 -0.0675 1.2401 C.ar 1 <1> -0.0459 10 C10 -3.3860 -0.8576 1.0532 C.ar 1 <1> -0.0427 11 N11 0.1189 0.1351 1.7986 N.pl3 1 <1> -0.2916 12 C12 0.9516 0.4471 0.6979 C.ar 1 <1> 0.0837 13 C13 2.0197 -0.3906 0.3557 C.ar 1 <1> 0.0397 14 C14 2.8231 -0.0512 -0.7394 C.ar 1 <1> 0.0657 15 N15 2.5761 1.0573 -1.4507 N.ar 1 <1> -0.2744 16 C16 1.5614 1.8782 -1.1472 C.ar 1 <1> 0.0634 17 C17 0.7191 1.5981 -0.0645 C.ar 1 <1> 0.0374 18 C18 -0.3377 2.4635 0.2425 C.ar 1 <1> -0.0438 19 C19 -0.5522 3.6090 -0.5332 C.ar 1 <1> -0.0568 20 C20 0.2900 3.8892 -1.6159 C.ar 1 <1> -0.0535 21 C21 1.3468 3.0238 -1.9229 C.ar 1 <1> -0.0285 22 C22 3.8972 -0.8731 -1.1012 C.ar 1 <1> 0.0004 23 C23 4.1678 -2.0345 -0.3678 C.ar 1 <1> 0.0987 24 C24 3.3644 -2.3740 0.7274 C.ar 1 <1> 0.0955 25 C25 2.2904 -1.5520 1.0891 C.ar 1 <1> -0.0149 26 O26 3.8405 -3.5422 1.2616 O.3 1 <1> -0.3355 27 C27 5.1639 -3.6976 0.7425 C.3 1 <1> 0.1364 28 O28 5.1350 -2.9954 -0.5029 O.3 1 <1> -0.3348 29 C29 -5.7271 -1.6122 -1.1480 C.3 1 <1> 0.0793 30 H30 -4.4285 -4.0262 1.2226 H 1 <1> 0.2294 31 H31 -2.0481 -3.9132 1.7470 H 1 <1> 0.0567 32 H32 -0.0245 -2.5112 2.0786 H 1 <1> 0.0565 33 H33 -2.3006 1.0058 1.0986 H 1 <1> 0.0565 34 H34 -4.3242 -0.3961 0.7670 H 1 <1> 0.0567 35 H35 0.3519 0.4893 2.7373 H 1 <1> 0.1926 36 H36 -0.9898 2.2466 1.0808 H 1 <1> 0.0649 37 H37 -1.3705 4.2791 -0.2955 H 1 <1> 0.0635 38 H38 0.1238 4.7762 -2.2165 H 1 <1> 0.0642 39 H39 1.9989 3.2407 -2.7612 H 1 <1> 0.0700 40 H40 4.5193 -0.6102 -1.9491 H 1 <1> 0.0723 41 H41 1.6684 -1.8148 1.9371 H 1 <1> 0.0672 42 H42 5.9089 -3.2476 1.4151 H 1 <1> 0.0797 43 H43 5.4020 -4.7584 0.5751 H 1 <1> 0.0797 44 H44 -5.4386 -2.4184 -1.8385 H 1 <1> 0.0519 45 H45 -6.6649 -1.1578 -1.4999 H 1 <1> 0.0519 46 H46 -4.9287 -0.8559 -1.1269 H 1 <1> 0.0519 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 5 ar 11 8 11 1 12 11 12 1 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 12 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 16 ar 24 14 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 13 ar 29 24 26 1 30 26 27 1 31 27 28 1 32 28 23 1 33 1 29 1 34 4 30 1 35 6 31 1 36 7 32 1 37 9 33 1 38 10 34 1 39 11 35 1 40 18 36 1 41 19 37 1 42 20 38 1 43 21 39 1 44 22 40 1 45 25 41 1 46 27 42 1 47 27 43 1 48 29 44 1 49 29 45 1 50 29 46 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 25 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:35 2004 @MOLECULE 22 25 1 43 46 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.5989 1.6604 2.6425 N.pl3 1 <1> -0.3021 2 C2 1.6403 0.7803 2.2641 C.ar 1 <1> 0.0590 3 C3 1.2455 0.1623 1.0715 C.ar 1 <1> 0.0096 4 C4 -0.0887 0.7189 0.7548 C.2 1 <1> 0.0183 5 C5 -0.4006 1.5913 1.7229 C.2 1 <1> 0.0311 6 C6 -1.7059 2.3504 1.7143 C.3 1 <1> 0.0248 7 C7 -2.4508 2.2437 0.3706 C.3 1 <1> -0.0272 8 N8 -2.4101 0.8631 -0.1327 N.4 1 <1> 0.2415 9 C9 -1.0254 0.4469 -0.3979 C.3 1 <1> -0.0064 10 C10 -3.1954 0.7708 -1.3720 C.3 1 <1> -0.0057 11 C11 -3.2616 -0.6698 -1.8197 C.ar 1 <1> -0.0029 12 C12 -2.3725 -1.1421 -2.7925 C.ar 1 <1> -0.0535 13 C13 -2.4339 -2.4777 -3.2076 C.ar 1 <1> -0.0613 14 C14 -3.3845 -3.3410 -2.6499 C.ar 1 <1> -0.0617 15 C15 -4.2737 -2.8687 -1.6772 C.ar 1 <1> -0.0613 16 C16 -4.2123 -1.5331 -1.2620 C.ar 1 <1> -0.0535 17 C17 2.0874 -0.7707 0.4546 C.ar 1 <1> -0.0270 18 C18 3.3242 -1.0858 1.0302 C.ar 1 <1> 0.0605 19 C19 3.7190 -0.4677 2.2227 C.ar 1 <1> -0.0341 20 C20 2.8771 0.4653 2.8397 C.ar 1 <1> -0.0329 21 O21 4.1480 -1.9988 0.4264 O.3 1 <1> -0.3668 22 C22 5.4104 -2.2727 1.0399 C.3 1 <1> 0.0305 23 H23 0.5980 2.2584 3.4812 H 1 <1> 0.1882 24 H24 -2.3607 1.9451 2.4997 H 1 <1> 0.0362 25 H25 -1.5026 3.4140 1.9074 H 1 <1> 0.0362 26 H26 -3.5021 2.5366 0.5079 H 1 <1> 0.0817 27 H27 -1.9718 2.9016 -0.3694 H 1 <1> 0.0817 28 H28 -2.8190 0.2460 0.5514 H 1 <1> 0.2040 29 H29 -1.0110 -0.6347 -0.5976 H 1 <1> 0.0861 30 H30 -0.6509 0.9952 -1.2748 H 1 <1> 0.0861 31 H31 -4.2177 1.1356 -1.1939 H 1 <1> 0.0867 32 H32 -2.7166 1.3676 -2.1623 H 1 <1> 0.0867 33 H33 -1.6365 -0.4736 -3.2243 H 1 <1> 0.0622 34 H34 -1.7454 -2.8434 -3.9608 H 1 <1> 0.0618 35 H35 -3.4320 -4.3752 -2.9713 H 1 <1> 0.0618 36 H36 -5.0098 -3.5372 -1.2455 H 1 <1> 0.0618 37 H37 -4.9008 -1.1674 -0.5088 H 1 <1> 0.0622 38 H38 1.7817 -1.2492 -0.4688 H 1 <1> 0.0640 39 H39 4.6766 -0.7115 2.6683 H 1 <1> 0.0635 40 H40 3.1828 0.9438 3.7631 H 1 <1> 0.0637 41 H41 5.9468 -3.0204 0.4372 H 1 <1> 0.0489 42 H42 6.0117 -1.3529 1.0876 H 1 <1> 0.0489 43 H43 5.2562 -2.6729 2.0528 H 1 <1> 0.0489 @BOND 1 1 2 1 2 2 3 ar 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 4 1 11 8 10 1 12 10 11 1 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 11 ar 19 3 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 2 ar 24 18 21 1 25 21 22 1 26 1 23 1 27 6 24 1 28 6 25 1 29 7 26 1 30 7 27 1 31 8 28 1 32 9 29 1 33 9 30 1 34 10 31 1 35 10 32 1 36 12 33 1 37 13 34 1 38 14 35 1 39 15 36 1 40 16 37 1 41 17 38 1 42 19 39 1 43 20 40 1 44 22 41 1 45 22 42 1 46 22 43 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 18 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:35 2004 @MOLECULE 18 19 1 34 35 1 0 0 SMALL GASTEIGER @ATOM 1 BR1 -0.7603 3.8671 -1.3367 Br 1 <1> -0.0389 2 C2 -0.5245 2.1546 -0.5480 C.ar 1 <1> 0.0201 3 C3 -0.7283 1.9829 0.8264 C.ar 1 <1> -0.0483 4 C4 -0.5545 0.7211 1.4075 C.ar 1 <1> -0.0548 5 C5 -0.1770 -0.3689 0.6142 C.ar 1 <1> -0.0185 6 C6 0.0268 -0.1972 -0.7602 C.ar 1 <1> -0.0548 7 C7 -0.1470 1.0646 -1.3413 C.ar 1 <1> -0.0483 8 C8 0.0067 -1.7028 1.2285 C.2 1 <1> -0.0050 9 C9 -1.0084 -2.5773 1.2474 C.2 1 <1> -0.0306 10 C10 -2.3398 -2.2018 0.6419 C.3 1 <1> -0.0141 11 N11 -3.2882 -3.3112 0.8172 N.4 1 <1> 0.2277 12 C12 -4.6122 -2.9066 0.3233 C.3 1 <1> -0.0446 13 C13 1.3116 -2.0709 1.8219 C.ar 1 <1> 0.0076 14 C14 2.3299 -2.6039 1.0226 C.ar 1 <1> 0.0228 15 N15 3.5119 -2.9376 1.5585 N.ar 1 <1> -0.2893 16 C16 3.7645 -2.7769 2.8646 C.ar 1 <1> 0.0151 17 C17 2.7904 -2.2492 3.7205 C.ar 1 <1> -0.0361 18 C18 1.5451 -1.8909 3.1906 C.ar 1 <1> -0.0432 19 H19 -1.0207 2.8269 1.4406 H 1 <1> 0.0619 20 H20 -0.7122 0.5881 2.4717 H 1 <1> 0.0614 21 H21 0.3192 -1.0412 -1.3744 H 1 <1> 0.0614 22 H22 0.0107 1.1976 -2.4055 H 1 <1> 0.0619 23 H23 -0.8732 -3.5588 1.6994 H 1 <1> 0.0632 24 H24 -2.7396 -1.3089 1.1446 H 1 <1> 0.0861 25 H25 -2.2181 -2.0040 -0.4333 H 1 <1> 0.0861 26 H26 -2.9759 -4.1138 0.2935 H 1 <1> 0.2014 27 H27 -3.3624 -3.5462 1.7946 H 1 <1> 0.2014 28 H28 -5.3153 -3.7418 0.4581 H 1 <1> 0.0777 29 H29 -4.9751 -2.0376 0.8917 H 1 <1> 0.0777 30 H30 -4.5534 -2.6571 -0.7464 H 1 <1> 0.0777 31 H31 2.1608 -2.7478 -0.0384 H 1 <1> 0.0916 32 H32 4.7328 -3.0583 3.2625 H 1 <1> 0.0909 33 H33 2.9971 -2.1201 4.7768 H 1 <1> 0.0687 34 H34 0.7728 -1.4800 3.8308 H 1 <1> 0.0644 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 8 9 2 10 9 10 1 11 10 11 1 12 11 12 1 13 8 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 13 ar 20 3 19 1 21 4 20 1 22 6 21 1 23 7 22 1 24 9 23 1 25 10 24 1 26 10 25 1 27 11 26 1 28 11 27 1 29 12 28 1 30 12 29 1 31 12 30 1 32 14 31 1 33 16 32 1 34 17 33 1 35 18 34 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 21 22 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:35 2004 @MOLECULE 21 22 1 46 47 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -3.5759 1.2937 0.9074 N.4 1 <1> 0.2386 2 C2 -4.9171 1.4550 0.3277 C.3 1 <1> -0.0314 3 C3 -5.2257 0.1338 -0.4008 C.3 1 <1> -0.0074 4 C4 -3.8503 -0.5326 -0.5901 C.3 1 <1> -0.0030 5 C5 -2.8295 0.5020 -0.0811 C.3 1 <1> -0.0007 6 C6 -1.6048 -0.1690 0.5392 C.3 1 <1> 0.0691 7 N7 -0.3867 0.3435 -0.1046 N.am 1 <1> -0.2896 8 C8 0.8033 -0.1351 0.2476 C.2 1 <1> 0.2333 9 O9 0.8827 -1.0241 1.0939 O.2 1 <1> -0.3327 10 C10 2.0318 0.4021 -0.3789 C.ar 1 <1> 0.1056 11 C11 3.2807 -0.1339 -0.0429 C.ar 1 <1> 0.0914 12 C12 4.4429 0.3742 -0.6355 C.ar 1 <1> -0.0198 13 C13 4.3561 1.4184 -1.5641 C.ar 1 <1> -0.0432 14 C14 3.1072 1.9544 -1.9000 C.ar 1 <1> -0.0198 15 C15 1.9450 1.4463 -1.3074 C.ar 1 <1> 0.0914 16 O16 0.7229 1.9708 -1.6361 O.3 1 <1> -0.3588 17 C17 0.6839 3.0363 -2.5891 C.3 1 <1> 0.0324 18 O18 3.3657 -1.1557 0.8657 O.3 1 <1> -0.3588 19 C19 4.6627 -1.6709 1.1774 C.3 1 <1> 0.0324 20 C20 -2.9365 2.5984 1.1306 C.3 1 <1> -0.0345 21 C21 -2.5754 2.7421 2.6063 C.3 1 <1> -0.0245 22 H22 -3.6245 0.8089 1.7898 H 1 <1> 0.2037 23 H23 -5.6633 1.6272 1.1173 H 1 <1> 0.0814 24 H24 -4.9321 2.2879 -0.3906 H 1 <1> 0.0814 25 H25 -5.8773 -0.5099 0.2082 H 1 <1> 0.0319 26 H26 -5.6926 0.3220 -1.3788 H 1 <1> 0.0319 27 H27 -3.7769 -1.4559 0.0032 H 1 <1> 0.0322 28 H28 -3.6642 -0.7531 -1.6515 H 1 <1> 0.0322 29 H29 -2.4835 1.1415 -0.9065 H 1 <1> 0.0871 30 H30 -1.5607 0.0564 1.6149 H 1 <1> 0.0570 31 H31 -1.6578 -1.2569 0.3858 H 1 <1> 0.0570 32 H32 -0.4527 1.0519 -0.8073 H 1 <1> 0.1790 33 H33 5.4099 -0.0408 -0.3754 H 1 <1> 0.0718 34 H34 5.2559 1.8118 -2.0230 H 1 <1> 0.0697 35 H35 3.0400 2.7629 -2.6190 H 1 <1> 0.0718 36 H36 -0.3617 3.3421 -2.7418 H 1 <1> 0.0492 37 H37 1.2574 3.8966 -2.2136 H 1 <1> 0.0492 38 H38 1.1016 2.6970 -3.5484 H 1 <1> 0.0492 39 H39 4.5589 -2.4793 1.9162 H 1 <1> 0.0492 40 H40 5.1343 -2.0742 0.2692 H 1 <1> 0.0492 41 H41 5.2902 -0.8744 1.6038 H 1 <1> 0.0492 42 H42 -2.0175 2.6709 0.5305 H 1 <1> 0.0812 43 H43 -3.6300 3.4060 0.8535 H 1 <1> 0.0812 44 H44 -2.0978 3.7203 2.7645 H 1 <1> 0.0281 45 H45 -3.4848 2.6837 3.2224 H 1 <1> 0.0281 46 H46 -1.8722 1.9487 2.8994 H 1 <1> 0.0281 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 1 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 2 10 8 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 10 ar 17 15 16 1 18 16 17 1 19 11 18 1 20 18 19 1 21 1 20 1 22 20 21 1 23 1 22 1 24 2 23 1 25 2 24 1 26 3 25 1 27 3 26 1 28 4 27 1 29 4 28 1 30 5 29 1 31 6 30 1 32 6 31 1 33 7 32 1 34 12 33 1 35 13 34 1 36 14 35 1 37 17 36 1 38 17 37 1 39 17 38 1 40 19 39 1 41 19 40 1 42 19 41 1 43 20 42 1 44 20 43 1 45 21 44 1 46 21 45 1 47 21 46 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 24 27 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:35 2004 @MOLECULE 24 27 1 50 53 1 0 0 SMALL GASTEIGER @ATOM 1 C1 -3.5607 2.9300 -0.1252 C.3 1 <1> -0.0397 2 C2 -1.9585 2.3699 0.2578 C.ar 1 <1> -0.0501 3 C3 -1.4631 1.2043 -0.3389 C.ar 1 <1> -0.0539 4 C4 -0.1739 0.7537 -0.0308 C.ar 1 <1> -0.0257 5 C5 0.6199 1.4687 0.8740 C.ar 1 <1> -0.0207 6 C6 0.1246 2.6343 1.4706 C.ar 1 <1> -0.0540 7 C7 -1.1646 3.0849 1.1625 C.ar 1 <1> -0.0583 8 C8 1.9949 1.1433 1.3144 C.2 1 <1> -0.0537 9 C9 2.9228 0.4582 0.6324 C.2 1 <1> -0.0537 10 C10 2.7896 -0.1799 -0.6963 C.ar 1 <1> -0.0207 11 C11 1.6106 -0.6069 -1.3188 C.ar 1 <1> -0.0260 12 C12 1.6616 -1.1864 -2.5922 C.ar 1 <1> -0.0569 13 C13 2.8916 -1.3390 -3.2431 C.ar 1 <1> -0.0614 14 C14 4.0707 -0.9120 -2.6206 C.ar 1 <1> -0.0612 15 C15 4.0197 -0.3324 -1.3472 C.ar 1 <1> -0.0543 16 C16 0.2132 -0.5140 -0.7541 C.3 1 <1> 0.0401 17 C17 -0.7384 -0.6204 -1.9601 C.3 1 <1> -0.0304 18 C18 -2.1524 -1.0069 -1.4879 C.3 1 <1> -0.0045 19 C19 -2.1362 -2.3564 -0.7461 C.3 1 <1> -0.0025 20 C20 -0.9944 -2.4746 0.2349 C.2 1 <1> -0.0392 21 C21 0.0601 -1.6478 0.2314 C.2 1 <1> -0.0680 22 N22 -3.4150 -2.5581 -0.0498 N.4 1 <1> 0.2359 23 C23 -4.5242 -2.2345 -0.9586 C.3 1 <1> -0.0428 24 C24 -3.5246 -3.9605 0.3772 C.3 1 <1> -0.0428 25 H25 -4.0185 2.2386 -0.8479 H 1 <1> 0.0278 26 H26 -4.1768 2.9556 0.7856 H 1 <1> 0.0278 27 H27 -3.5103 3.9337 -0.5723 H 1 <1> 0.0278 28 H28 -2.0777 0.6507 -1.0395 H 1 <1> 0.0623 29 H29 0.7393 3.1879 2.1711 H 1 <1> 0.0624 30 H30 -1.5481 3.9874 1.6245 H 1 <1> 0.0620 31 H31 2.2845 1.5000 2.3017 H 1 <1> 0.0624 32 H32 3.8940 0.3587 1.1150 H 1 <1> 0.0624 33 H33 0.7487 -1.5170 -3.0742 H 1 <1> 0.0621 34 H34 2.9311 -1.7878 -4.2291 H 1 <1> 0.0618 35 H35 5.0231 -1.0302 -3.1246 H 1 <1> 0.0618 36 H36 4.9326 -0.0017 -0.8652 H 1 <1> 0.0624 37 H37 -0.7915 0.3495 -2.4761 H 1 <1> 0.0282 38 H38 -0.3737 -1.3938 -2.6520 H 1 <1> 0.0282 39 H39 -2.5330 -0.2359 -0.8018 H 1 <1> 0.0324 40 H40 -2.8181 -1.0954 -2.3591 H 1 <1> 0.0324 41 H41 -2.0318 -3.1574 -1.4927 H 1 <1> 0.0898 42 H42 -1.0295 -3.2684 0.9796 H 1 <1> 0.0625 43 H43 0.8425 -1.8005 0.9733 H 1 <1> 0.0583 44 H44 -3.4574 -1.9674 0.7658 H 1 <1> 0.2034 45 H45 -5.4766 -2.3880 -0.4301 H 1 <1> 0.0778 46 H46 -4.4555 -1.1832 -1.2749 H 1 <1> 0.0778 47 H47 -4.4927 -2.8937 -1.8386 H 1 <1> 0.0778 48 H48 -2.6915 -4.1942 1.0564 H 1 <1> 0.0778 49 H49 -4.4748 -4.1176 0.9086 H 1 <1> 0.0778 50 H50 -3.4701 -4.6245 -0.4981 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 8 9 2 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 10 ar 17 11 16 1 18 16 4 1 19 16 17 1 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 2 24 21 16 1 25 19 22 1 26 22 23 1 27 22 24 1 28 1 25 1 29 1 26 1 30 1 27 1 31 3 28 1 32 6 29 1 33 7 30 1 34 8 31 1 35 9 32 1 36 12 33 1 37 13 34 1 38 14 35 1 39 15 36 1 40 17 37 1 41 17 38 1 42 18 39 1 43 18 40 1 44 19 41 1 45 20 42 1 46 21 43 1 47 22 44 1 48 23 45 1 49 23 46 1 50 23 47 1 51 24 48 1 52 24 49 1 53 24 50 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 32 31 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:35 2004 @MOLECULE 32 31 1 54 53 1 0 0 SMALL GASTEIGER @ATOM 1 N1 5.7662 2.7456 2.2935 N.1 1 <1> -0.1484 2 C2 5.3603 3.4074 3.1821 C.1 1 <1> 0.2592 3 C3 6.2479 1.9605 1.2392 C.2 1 <1> 0.3440 4 C4 7.5566 1.6866 1.1514 C.2 1 <1> 0.0422 5 C5 8.5119 2.2248 2.1895 C.3 1 <1> -0.0202 6 C6 8.0761 0.8398 0.0142 C.3 1 <1> -0.0202 7 C7 5.3115 1.4330 0.2216 C.2 1 <1> 0.3819 8 O8 5.7284 0.7326 -0.6861 O.2 1 <1> -0.2651 9 O9 3.9961 1.7269 0.2979 O.3 1 <1> -0.2789 10 C10 3.1251 1.1685 -0.6892 C.3 1 <1> 0.0887 11 C11 1.6974 1.6534 -0.4415 C.3 1 <1> 0.1063 12 O12 1.3845 1.5246 0.9478 O.3 1 <1> -0.3870 13 C13 0.7234 0.8102 -1.2633 C.3 1 <1> 0.1113 14 O14 0.9511 1.0407 -2.6561 O.3 1 <1> -0.3865 15 C15 -0.7112 1.2005 -0.9103 C.3 1 <1> 0.1113 16 O16 -0.9292 2.5724 -1.2497 O.3 1 <1> -0.3865 17 C17 -1.6854 0.3211 -1.6929 C.3 1 <1> 0.1063 18 O18 -1.3816 -1.0558 -1.4547 O.3 1 <1> -0.3870 19 C19 -3.1143 0.6137 -1.2373 C.3 1 <1> 0.0887 20 O20 -3.9881 -0.4089 -1.7227 O.3 1 <1> -0.2789 21 C21 -5.3047 -0.3027 -1.4435 C.2 1 <1> 0.3819 22 O22 -5.7200 0.6591 -0.8183 O.2 1 <1> -0.2651 23 C23 -6.2442 -1.3529 -1.8960 C.2 1 <1> 0.3440 24 C24 -7.5539 -1.2367 -1.6377 C.2 1 <1> 0.0422 25 C25 -8.5125 -2.3083 -2.0993 C.3 1 <1> -0.0202 26 C26 -8.0712 -0.0343 -0.8849 C.3 1 <1> -0.0202 27 N27 -5.7645 -2.4678 -2.5939 N.1 1 <1> -0.1484 28 C28 -5.3603 -3.4074 -3.1821 C.1 1 <1> 0.2592 29 H29 1.6124 2.6970 -0.7372 H 1 <1> 0.0641 30 H30 0.8780 -0.2433 -1.0399 H 1 <1> 0.0647 31 H31 -0.8731 1.0606 0.1564 H 1 <1> 0.0647 32 H32 -1.5928 0.5343 -2.7558 H 1 <1> 0.0641 33 H33 4.9970 3.9997 3.9773 H 1 <1> 0.3193 34 H34 9.5315 1.8929 1.9442 H 1 <1> 0.0316 35 H35 8.4838 3.3244 2.1909 H 1 <1> 0.0316 36 H36 8.2401 1.8414 3.1840 H 1 <1> 0.0316 37 H37 7.2329 0.5476 -0.6290 H 1 <1> 0.0316 38 H38 8.7989 1.4156 -0.5824 H 1 <1> 0.0316 39 H39 8.5553 -0.0675 0.4106 H 1 <1> 0.0316 40 H40 3.4419 1.4915 -1.6918 H 1 <1> 0.0577 41 H41 3.1443 0.0706 -0.6254 H 1 <1> 0.0577 42 H42 1.9936 2.0511 1.4521 H 1 <1> 0.2100 43 H43 1.8442 0.7960 -2.8681 H 1 <1> 0.2100 44 H44 -0.3205 3.1127 -0.7598 H 1 <1> 0.2100 45 H45 -1.9908 -1.5961 -1.9441 H 1 <1> 0.2100 46 H46 -3.1598 0.6287 -0.1384 H 1 <1> 0.0577 47 H47 -3.4429 1.5833 -1.6396 H 1 <1> 0.0577 48 H48 -9.5325 -2.0322 -1.7937 H 1 <1> 0.0316 49 H49 -8.4782 -2.3955 -3.1953 H 1 <1> 0.0316 50 H50 -8.2488 -3.2714 -1.6381 H 1 <1> 0.0316 51 H51 -7.2258 0.6250 -0.6386 H 1 <1> 0.0316 52 H52 -8.7873 0.5198 -1.5095 H 1 <1> 0.0316 53 H53 -8.5577 -0.3563 0.0476 H 1 <1> 0.0316 54 H54 -4.9985 -4.2483 -3.7085 H 1 <1> 0.3193 @BOND 1 1 2 3 2 1 3 1 3 3 4 2 4 4 5 1 5 4 6 1 6 3 7 1 7 7 8 2 8 7 9 1 9 9 10 1 10 10 11 1 11 11 29 1 12 11 12 1 13 11 13 1 14 13 30 1 15 13 14 1 16 13 15 1 17 15 31 1 18 15 16 1 19 15 17 1 20 17 32 1 21 17 18 1 22 17 19 1 23 19 20 1 24 20 21 1 25 21 22 2 26 21 23 1 27 23 24 2 28 24 25 1 29 24 26 1 30 23 27 1 31 27 28 3 32 2 33 1 33 5 34 1 34 5 35 1 35 5 36 1 36 6 37 1 37 6 38 1 38 6 39 1 39 10 40 1 40 10 41 1 41 12 42 1 42 14 43 1 43 16 44 1 44 18 45 1 45 19 46 1 46 19 47 1 47 25 48 1 48 25 49 1 49 25 50 1 50 26 51 1 51 26 52 1 52 26 53 1 53 28 54 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 21 21 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:35 2004 @MOLECULE 21 21 1 45 45 1 0 0 SMALL GASTEIGER @ATOM 1 BR1 6.7465 1.4296 -0.1395 Br 1 <1> -0.0266 2 C2 4.8650 1.5621 -0.3681 C.ar 1 <1> 0.0623 3 C3 4.0053 0.8492 0.4762 C.ar 1 <1> 0.1039 4 C4 2.6189 0.9468 0.3078 C.ar 1 <1> 0.1044 5 C5 2.0922 1.7572 -0.7050 C.ar 1 <1> 0.0891 6 C6 2.9518 2.4701 -1.5493 C.ar 1 <1> -0.0209 7 C7 4.3382 2.3725 -1.3809 C.ar 1 <1> -0.0304 8 O8 0.7355 1.8527 -0.8698 O.3 1 <1> -0.3598 9 C9 0.2442 2.6816 -1.9265 C.3 1 <1> 0.0322 10 C10 1.7102 0.1932 1.2003 C.2 1 <1> 0.2323 11 O11 2.1715 -0.4870 2.1155 O.2 1 <1> -0.3330 12 N12 0.3948 0.2514 1.0129 N.am 1 <1> -0.2901 13 C13 -0.5096 -0.4697 1.9202 C.3 1 <1> 0.0662 14 C14 -1.9535 -0.2779 1.4586 C.3 1 <1> -0.0118 15 N15 -2.8697 -0.6780 2.5363 N.4 1 <1> 0.2362 16 C16 -4.2506 -0.6734 2.0324 C.3 1 <1> -0.0347 17 C17 -5.2089 -1.0088 3.1716 C.3 1 <1> -0.0245 18 C18 -2.5215 -2.0291 2.9990 C.3 1 <1> -0.0347 19 C19 -2.4483 -2.9735 1.8025 C.3 1 <1> -0.0245 20 O20 4.5208 0.0561 1.4673 O.3 1 <1> -0.3587 21 C21 5.9430 -0.0163 1.5976 C.3 1 <1> 0.0322 22 H22 2.5439 3.0977 -2.3334 H 1 <1> 0.0707 23 H23 5.0038 2.9244 -2.0347 H 1 <1> 0.0696 24 H24 -0.8554 2.6507 -1.9242 H 1 <1> 0.0491 25 H25 0.5736 3.7198 -1.7729 H 1 <1> 0.0491 26 H26 0.6108 2.3112 -2.8952 H 1 <1> 0.0491 27 H27 0.0209 0.7857 0.2548 H 1 <1> 0.1790 28 H28 -0.2717 -1.5436 1.9082 H 1 <1> 0.0567 29 H29 -0.4068 -0.0741 2.9414 H 1 <1> 0.0567 30 H30 -2.1300 0.7803 1.2158 H 1 <1> 0.0834 31 H31 -2.1488 -0.9031 0.5749 H 1 <1> 0.0834 32 H32 -2.7861 -0.0391 3.3114 H 1 <1> 0.2034 33 H33 -4.5006 0.3227 1.6385 H 1 <1> 0.0812 34 H34 -4.3611 -1.4285 1.2403 H 1 <1> 0.0812 35 H35 -6.2392 -1.0032 2.7863 H 1 <1> 0.0281 36 H36 -4.9814 -2.0080 3.5712 H 1 <1> 0.0281 37 H37 -5.1209 -0.2568 3.9695 H 1 <1> 0.0281 38 H38 -1.5418 -2.0113 3.4989 H 1 <1> 0.0812 39 H39 -3.2909 -2.3950 3.6947 H 1 <1> 0.0812 40 H40 -2.1874 -3.9815 2.1573 H 1 <1> 0.0281 41 H41 -3.4239 -3.0135 1.2959 H 1 <1> 0.0281 42 H42 -1.6748 -2.6298 1.1001 H 1 <1> 0.0281 43 H43 6.1924 -0.6883 2.4320 H 1 <1> 0.0491 44 H44 6.3846 -0.4149 0.6724 H 1 <1> 0.0491 45 H45 6.3517 0.9830 1.8081 H 1 <1> 0.0491 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 8 9 1 10 4 10 1 11 10 11 2 12 10 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 15 18 1 19 18 19 1 20 3 20 1 21 20 21 1 22 6 22 1 23 7 23 1 24 9 24 1 25 9 25 1 26 9 26 1 27 12 27 1 28 13 28 1 29 13 29 1 30 14 30 1 31 14 31 1 32 15 32 1 33 16 33 1 34 16 34 1 35 17 35 1 36 17 36 1 37 17 37 1 38 18 38 1 39 18 39 1 40 19 40 1 41 19 41 1 42 19 42 1 43 21 43 1 44 21 44 1 45 21 45 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 23 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:35 2004 @MOLECULE 22 23 1 49 50 1 0 0 SMALL GASTEIGER @ATOM 1 C1 5.9258 0.1400 -1.1173 C.3 1 <1> -0.0328 2 C2 4.2331 0.5160 -1.2616 C.ar 1 <1> -0.0087 3 C3 3.2930 -0.1822 -0.4942 C.ar 1 <1> 0.0942 4 C4 1.9311 0.1203 -0.6103 C.ar 1 <1> 0.1059 5 C5 1.5091 1.1210 -1.4939 C.ar 1 <1> 0.0914 6 C6 2.4491 1.8191 -2.2613 C.ar 1 <1> -0.0196 7 C7 3.8111 1.5166 -2.1452 C.ar 1 <1> -0.0403 8 O8 0.1763 1.4170 -1.6075 O.3 1 <1> -0.3588 9 C9 -0.2106 2.4203 -2.5502 C.3 1 <1> 0.0324 10 C10 0.9373 -0.6177 0.2010 C.2 1 <1> 0.2333 11 O11 1.3109 -1.4707 1.0046 O.2 1 <1> -0.3327 12 N12 -0.3597 -0.3586 0.0611 N.am 1 <1> -0.2896 13 C13 -1.3439 -1.0614 0.8967 C.3 1 <1> 0.0691 14 C14 -2.7531 -0.6206 0.5037 C.3 1 <1> -0.0007 15 N15 -3.4613 0.0065 1.6289 N.4 1 <1> 0.2386 16 C16 -4.8851 -0.0756 1.2725 C.3 1 <1> -0.0314 17 C17 -5.0632 -1.4215 0.5456 C.3 1 <1> -0.0074 18 C18 -3.6388 -1.8194 0.1165 C.3 1 <1> -0.0030 19 C19 -3.0406 1.4040 1.8049 C.3 1 <1> -0.0345 20 C20 -2.4441 1.5840 3.1979 C.3 1 <1> -0.0245 21 O21 3.7060 -1.1613 0.3705 O.3 1 <1> -0.3585 22 C22 5.1073 -1.4324 0.4580 C.3 1 <1> 0.0324 23 H23 6.4964 0.7913 -1.7957 H 1 <1> 0.0289 24 H24 6.2624 0.3156 -0.0849 H 1 <1> 0.0289 25 H25 6.1020 -0.9094 -1.3959 H 1 <1> 0.0289 26 H26 2.1224 2.5939 -2.9454 H 1 <1> 0.0719 27 H27 4.5389 2.0571 -2.7395 H 1 <1> 0.0699 28 H28 -1.3038 2.5381 -2.5194 H 1 <1> 0.0492 29 H29 0.2604 3.3800 -2.2912 H 1 <1> 0.0492 30 H30 0.0885 2.1173 -3.5644 H 1 <1> 0.0492 31 H31 -0.6653 0.3143 -0.6125 H 1 <1> 0.1790 32 H32 -1.2551 -2.1471 0.7443 H 1 <1> 0.0570 33 H33 -1.1767 -0.8164 1.9559 H 1 <1> 0.0570 34 H34 -2.6879 0.0749 -0.3460 H 1 <1> 0.0871 35 H35 -3.2789 -0.4903 2.4868 H 1 <1> 0.2037 36 H36 -5.5133 -0.0547 2.1752 H 1 <1> 0.0814 37 H37 -5.1656 0.7494 0.6012 H 1 <1> 0.0814 38 H38 -5.4813 -2.1825 1.2208 H 1 <1> 0.0319 39 H39 -5.7075 -1.3102 -0.3389 H 1 <1> 0.0319 40 H40 -3.3055 -2.7208 0.6515 H 1 <1> 0.0322 41 H41 -3.5891 -1.9878 -0.9693 H 1 <1> 0.0322 42 H42 -2.2780 1.6612 1.0551 H 1 <1> 0.0812 43 H43 -3.9091 2.0710 1.7006 H 1 <1> 0.0812 44 H44 -2.1321 2.6316 3.3213 H 1 <1> 0.0281 45 H45 -3.1970 1.3421 3.9625 H 1 <1> 0.0281 46 H46 -1.5659 0.9324 3.3170 H 1 <1> 0.0281 47 H47 5.2713 -2.2373 1.1896 H 1 <1> 0.0492 48 H48 5.4887 -1.7557 -0.5217 H 1 <1> 0.0492 49 H49 5.6436 -0.5314 0.7905 H 1 <1> 0.0492 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 8 9 1 10 4 10 1 11 10 11 2 12 10 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 14 1 20 15 19 1 21 19 20 1 22 3 21 1 23 21 22 1 24 1 23 1 25 1 24 1 26 1 25 1 27 6 26 1 28 7 27 1 29 9 28 1 30 9 29 1 31 9 30 1 32 12 31 1 33 13 32 1 34 13 33 1 35 14 34 1 36 15 35 1 37 16 36 1 38 16 37 1 39 17 38 1 40 17 39 1 41 18 40 1 42 18 41 1 43 19 42 1 44 19 43 1 45 20 44 1 46 20 45 1 47 20 46 1 48 22 47 1 49 22 48 1 50 22 49 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 23 24 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:36 2004 @MOLECULE 23 24 1 46 47 1 0 0 SMALL GASTEIGER @ATOM 1 BR1 1.5022 3.2845 -2.9477 Br 1 <1> -0.0280 2 C2 2.2166 1.9478 -1.8018 C.ar 1 <1> 0.0612 3 C3 1.3607 1.0406 -1.1659 C.ar 1 <1> 0.1017 4 C4 1.8871 0.0557 -0.3216 C.ar 1 <1> 0.1033 5 C5 3.2693 -0.0220 -0.1132 C.ar 1 <1> 0.1017 6 C6 4.1252 0.8853 -0.7491 C.ar 1 <1> 0.0612 7 C7 3.5988 1.8702 -1.5934 C.ar 1 <1> -0.0176 8 BR8 6.0010 0.7799 -0.4663 Br 1 <1> -0.0280 9 O9 3.7844 -0.9858 0.7131 O.3 1 <1> -0.3596 10 C10 5.2023 -1.0271 0.8940 C.3 1 <1> 0.0320 11 C11 0.9824 -0.9035 0.3507 C.2 1 <1> 0.2314 12 O12 1.4412 -1.7451 1.1214 O.2 1 <1> -0.3333 13 N13 -0.3268 -0.8553 0.1215 N.am 1 <1> -0.2900 14 C14 -1.2302 -1.7793 0.8222 C.3 1 <1> 0.0690 15 C15 -2.6635 -1.5504 0.3447 C.3 1 <1> -0.0007 16 N16 -3.5479 -1.1504 1.4487 N.4 1 <1> 0.2386 17 C17 -4.9067 -1.4405 0.9687 C.3 1 <1> -0.0314 18 C18 -4.7952 -2.7300 0.1341 C.3 1 <1> -0.0074 19 C19 -3.2965 -2.8438 -0.2013 C.3 1 <1> -0.0030 20 C20 -3.3914 0.2777 1.7600 C.3 1 <1> -0.0345 21 C21 -2.9312 0.4356 3.2063 C.3 1 <1> -0.0245 22 O22 0.0081 1.1165 -1.3698 O.3 1 <1> -0.3596 23 C23 -0.4833 2.1400 -2.2392 C.3 1 <1> 0.0320 24 H24 4.2615 2.5727 -2.0858 H 1 <1> 0.0696 25 H25 5.4520 -1.8501 1.5798 H 1 <1> 0.0491 26 H26 5.6987 -1.2026 -0.0718 H 1 <1> 0.0491 27 H27 5.5527 -0.0796 1.3291 H 1 <1> 0.0491 28 H28 -0.6966 -0.1905 -0.5275 H 1 <1> 0.1789 29 H29 -0.9438 -2.8186 0.6035 H 1 <1> 0.0570 30 H30 -1.1827 -1.5973 1.9060 H 1 <1> 0.0570 31 H31 -2.6611 -0.7837 -0.4440 H 1 <1> 0.0871 32 H32 -3.3424 -1.6810 2.2807 H 1 <1> 0.2037 33 H33 -5.5909 -1.6031 1.8145 H 1 <1> 0.0814 34 H34 -5.2790 -0.6202 0.3375 H 1 <1> 0.0814 35 H35 -5.1204 -3.6056 0.7151 H 1 <1> 0.0319 36 H36 -5.3852 -2.6537 -0.7911 H 1 <1> 0.0319 37 H37 -2.8493 -3.7186 0.2933 H 1 <1> 0.0322 38 H38 -3.1417 -2.9078 -1.2884 H 1 <1> 0.0322 39 H39 -2.6368 0.7238 1.0956 H 1 <1> 0.0812 40 H40 -4.3542 0.7946 1.6343 H 1 <1> 0.0812 41 H41 -2.8167 1.5063 3.4308 H 1 <1> 0.0281 42 H42 -3.6800 0.0050 3.8873 H 1 <1> 0.0281 43 H43 -1.9625 -0.0658 3.3486 H 1 <1> 0.0281 44 H44 -1.5793 2.0658 -2.2961 H 1 <1> 0.0491 45 H45 -0.2114 3.1300 -1.8444 H 1 <1> 0.0491 46 H46 -0.0627 2.0098 -3.2472 H 1 <1> 0.0491 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 5 9 1 10 9 10 1 11 4 11 1 12 11 12 2 13 11 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 15 1 21 16 20 1 22 20 21 1 23 3 22 1 24 22 23 1 25 7 24 1 26 10 25 1 27 10 26 1 28 10 27 1 29 13 28 1 30 14 29 1 31 14 30 1 32 15 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 38 19 37 1 39 19 38 1 40 20 39 1 41 20 40 1 42 21 41 1 43 21 42 1 44 21 43 1 45 23 44 1 46 23 45 1 47 23 46 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 9 9 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:36 2004 @MOLECULE 9 9 1 16 16 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.7719 0.1388 0.1247 N.pl3 1 <1> -0.3410 2 C2 -1.3700 0.1461 0.1353 C.ar 1 <1> 0.0467 3 C3 -0.6592 -0.7281 -0.6957 C.ar 1 <1> -0.0045 4 C4 0.7408 -0.7209 -0.6851 C.ar 1 <1> 0.0901 5 C5 1.4299 0.1605 0.1565 C.ar 1 <1> 0.0881 6 C6 0.7191 1.0346 0.9875 C.ar 1 <1> -0.0273 7 C7 -0.6809 1.0274 0.9769 C.ar 1 <1> -0.0307 8 O8 2.7998 0.1675 0.1669 O.3 1 <1> -0.3743 9 O9 1.4364 -1.5763 -1.4983 O.3 1 <1> -0.3743 10 H10 -3.2789 -0.5096 -0.4945 H 1 <1> 0.1691 11 H11 -3.2949 0.7819 0.7361 H 1 <1> 0.1691 12 H12 -1.1928 -1.4105 -1.3473 H 1 <1> 0.0684 13 H13 1.2527 1.7170 1.6392 H 1 <1> 0.0663 14 H14 -1.2313 1.7042 1.6204 H 1 <1> 0.0661 15 H15 3.1171 -0.4812 -0.4504 H 1 <1> 0.1940 16 H16 0.8196 -2.0986 -1.9976 H 1 <1> 0.1940 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 4 9 1 10 1 10 1 11 1 11 1 12 3 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 9 16 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 23 24 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:36 2004 @MOLECULE 23 24 1 52 53 1 0 0 SMALL GASTEIGER @ATOM 1 C1 1.9204 3.0376 -3.4015 C.3 1 <1> -0.0328 2 C2 2.4449 1.7967 -2.3003 C.ar 1 <1> -0.0085 3 C3 1.5050 1.1008 -1.5307 C.ar 1 <1> 0.0943 4 C4 1.9271 0.1024 -0.6447 C.ar 1 <1> 0.1062 5 C5 3.2890 -0.2000 -0.5282 C.ar 1 <1> 0.0943 6 C6 4.2289 0.4959 -1.2977 C.ar 1 <1> -0.0085 7 C7 3.8069 1.4943 -2.1837 C.ar 1 <1> -0.0374 8 C8 5.9217 0.1201 -1.1529 C.3 1 <1> -0.0328 9 O9 3.7020 -1.1770 0.3389 O.3 1 <1> -0.3585 10 C10 5.1030 -1.4510 0.4236 C.3 1 <1> 0.0324 11 C11 0.9334 -0.6334 0.1688 C.2 1 <1> 0.2333 12 O12 1.3071 -1.4845 0.9743 O.2 1 <1> -0.3327 13 N13 -0.3636 -0.3742 0.0289 N.am 1 <1> -0.2896 14 C14 -1.3476 -1.0741 0.8672 C.3 1 <1> 0.0691 15 C15 -2.7568 -0.6337 0.4738 C.3 1 <1> -0.0007 16 N16 -3.4652 -0.0060 1.5986 N.4 1 <1> 0.2386 17 C17 -4.8889 -0.0885 1.2421 C.3 1 <1> -0.0314 18 C18 -5.0668 -1.4349 0.5162 C.3 1 <1> -0.0074 19 C19 -3.6423 -1.8329 0.0873 C.3 1 <1> -0.0030 20 C20 -3.0446 1.3917 1.7737 C.3 1 <1> -0.0345 21 C21 -2.4457 1.5721 3.1657 C.3 1 <1> -0.0245 22 O22 0.1722 1.3967 -1.6448 O.3 1 <1> -0.3585 23 C23 -0.2112 2.4241 -2.5625 C.3 1 <1> 0.0324 24 H24 2.7998 3.4617 -3.9083 H 1 <1> 0.0289 25 H25 1.2446 2.6085 -4.1559 H 1 <1> 0.0289 26 H26 1.4057 3.8370 -2.8483 H 1 <1> 0.0289 27 H27 4.5347 2.0332 -2.7795 H 1 <1> 0.0702 28 H28 6.0480 -0.6840 -0.4130 H 1 <1> 0.0289 29 H29 6.3147 -0.2202 -2.1223 H 1 <1> 0.0289 30 H30 6.4755 1.0082 -0.8146 H 1 <1> 0.0289 31 H31 5.2672 -2.2537 1.1576 H 1 <1> 0.0492 32 H32 5.4810 -1.7787 -0.5560 H 1 <1> 0.0492 33 H33 5.6423 -0.5501 0.7515 H 1 <1> 0.0492 34 H34 -0.6694 0.2968 -0.6466 H 1 <1> 0.1790 35 H35 -1.2594 -2.1603 0.7179 H 1 <1> 0.0570 36 H36 -1.1796 -0.8261 1.9256 H 1 <1> 0.0570 37 H37 -2.6916 0.0613 -0.3763 H 1 <1> 0.0871 38 H38 -3.2828 -0.5022 2.4568 H 1 <1> 0.2037 39 H39 -5.5172 -0.0670 2.1447 H 1 <1> 0.0814 40 H40 -5.1694 0.7360 0.5702 H 1 <1> 0.0814 41 H41 -5.4848 -2.1955 1.1920 H 1 <1> 0.0319 42 H42 -5.7112 -1.3243 -0.3684 H 1 <1> 0.0319 43 H43 -3.3089 -2.7340 0.6229 H 1 <1> 0.0322 44 H44 -3.5925 -2.0020 -0.9984 H 1 <1> 0.0322 45 H45 -2.2834 1.6491 1.0226 H 1 <1> 0.0812 46 H46 -3.9134 2.0584 1.6708 H 1 <1> 0.0812 47 H47 -2.1338 2.6198 3.2884 H 1 <1> 0.0281 48 H48 -3.1972 1.3301 3.9316 H 1 <1> 0.0281 49 H49 -1.5671 0.9208 3.2833 H 1 <1> 0.0281 50 H50 -1.3049 2.5385 -2.5355 H 1 <1> 0.0492 51 H51 0.2558 3.3775 -2.2747 H 1 <1> 0.0492 52 H52 0.0951 2.1493 -3.5826 H 1 <1> 0.0492 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 5 9 1 10 9 10 1 11 4 11 1 12 11 12 2 13 11 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 15 1 21 16 20 1 22 20 21 1 23 3 22 1 24 22 23 1 25 1 24 1 26 1 25 1 27 1 26 1 28 7 27 1 29 8 28 1 30 8 29 1 31 8 30 1 32 10 31 1 33 10 32 1 34 10 33 1 35 13 34 1 36 14 35 1 37 14 36 1 38 15 37 1 39 16 38 1 40 17 39 1 41 17 40 1 42 18 41 1 43 18 42 1 44 19 43 1 45 19 44 1 46 20 45 1 47 20 46 1 48 21 47 1 49 21 48 1 50 21 49 1 51 23 50 1 52 23 51 1 53 23 52 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 23 24 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:36 2004 @MOLECULE 23 24 1 49 50 1 0 0 SMALL GASTEIGER @ATOM 1 BR1 1.9069 3.5061 -2.9684 Br 1 <1> -0.0265 2 C2 2.4797 2.1195 -1.8026 C.ar 1 <1> 0.0626 3 C3 1.5398 1.4032 -1.0519 C.ar 1 <1> 0.1039 4 C4 1.9619 0.3815 -0.1928 C.ar 1 <1> 0.1047 5 C5 3.3239 0.0761 -0.0844 C.ar 1 <1> 0.0920 6 C6 4.2638 0.7923 -0.8352 C.ar 1 <1> -0.0098 7 C7 3.8417 1.8140 -1.6942 C.ar 1 <1> -0.0275 8 C8 5.9565 0.4127 -0.7005 C.3 1 <1> -0.0335 9 O9 3.7369 -0.9237 0.7562 O.3 1 <1> -0.3596 10 C10 5.1375 -1.2021 0.8310 C.3 1 <1> 0.0322 11 C11 0.9683 -0.3757 0.6008 C.2 1 <1> 0.2324 12 O12 1.3420 -1.2480 1.3833 O.2 1 <1> -0.3330 13 N13 -0.3287 -0.1128 0.4679 N.am 1 <1> -0.2898 14 C14 -1.3127 -0.8347 1.2874 C.3 1 <1> 0.0691 15 C15 -2.7220 -0.3839 0.9059 C.3 1 <1> -0.0007 16 N16 -3.4303 0.2133 2.0472 N.4 1 <1> 0.2386 17 C17 -4.8540 0.1404 1.6887 C.3 1 <1> -0.0314 18 C18 -5.0319 -1.1860 0.9267 C.3 1 <1> -0.0074 19 C19 -3.6074 -1.5723 0.4873 C.3 1 <1> -0.0030 20 C20 -3.0098 1.6057 2.2599 C.3 1 <1> -0.0345 21 C21 -2.4106 1.7485 3.6561 C.3 1 <1> -0.0245 22 O22 0.2071 1.7021 -1.1579 O.3 1 <1> -0.3587 23 C23 -0.1764 2.7534 -2.0482 C.3 1 <1> 0.0322 24 H24 4.5695 2.3686 -2.2754 H 1 <1> 0.0699 25 H25 6.0828 -0.4109 0.0176 H 1 <1> 0.0287 26 H26 6.3494 0.0984 -1.6786 H 1 <1> 0.0287 27 H27 6.5104 1.2915 -0.3386 H 1 <1> 0.0287 28 H28 5.3017 -2.0238 1.5436 H 1 <1> 0.0491 29 H29 5.5131 -1.5049 -0.1575 H 1 <1> 0.0491 30 H30 5.6789 -0.3109 1.1811 H 1 <1> 0.0491 31 H31 -0.6345 0.5759 -0.1895 H 1 <1> 0.1790 32 H32 -1.2246 -1.9166 1.1093 H 1 <1> 0.0570 33 H33 -1.1446 -0.6149 2.3520 H 1 <1> 0.0570 34 H34 -2.6569 0.3337 0.0748 H 1 <1> 0.0871 35 H35 -3.2479 -0.3059 2.8917 H 1 <1> 0.2037 36 H36 -5.4822 0.1375 2.5916 H 1 <1> 0.0814 37 H37 -5.1346 0.9827 1.0393 H 1 <1> 0.0814 38 H38 -5.4499 -1.9646 1.5817 H 1 <1> 0.0319 39 H39 -5.6762 -1.0516 0.0454 H 1 <1> 0.0319 40 H40 -3.2740 -2.4874 0.9985 H 1 <1> 0.0322 41 H41 -3.5576 -1.7122 -0.6026 H 1 <1> 0.0322 42 H42 -2.2488 1.8833 1.5158 H 1 <1> 0.0812 43 H43 -3.8787 2.2748 2.1753 H 1 <1> 0.0812 44 H44 -2.0988 2.7925 3.8069 H 1 <1> 0.0281 45 H45 -3.1619 1.4859 4.4154 H 1 <1> 0.0281 46 H46 -1.5319 1.0944 3.7559 H 1 <1> 0.0281 47 H47 -1.2701 2.8671 -2.0180 H 1 <1> 0.0491 48 H48 0.2908 3.6989 -1.7355 H 1 <1> 0.0491 49 H49 0.1297 2.5055 -3.0752 H 1 <1> 0.0491 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 5 9 1 10 9 10 1 11 4 11 1 12 11 12 2 13 11 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 15 1 21 16 20 1 22 20 21 1 23 3 22 1 24 22 23 1 25 7 24 1 26 8 25 1 27 8 26 1 28 8 27 1 29 10 28 1 30 10 29 1 31 10 30 1 32 13 31 1 33 14 32 1 34 14 33 1 35 15 34 1 36 16 35 1 37 17 36 1 38 17 37 1 39 18 38 1 40 18 39 1 41 19 40 1 42 19 41 1 43 20 42 1 44 20 43 1 45 21 44 1 46 21 45 1 47 21 46 1 48 23 47 1 49 23 48 1 50 23 49 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 27 29 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:36 2004 @MOLECULE 27 29 1 53 55 1 0 0 SMALL GASTEIGER @ATOM 1 BR1 7.6509 0.1564 1.9498 Br 1 <1> -0.0266 2 C2 5.8127 0.6319 1.8804 C.ar 1 <1> 0.0623 3 C3 4.9967 0.1259 0.8615 C.ar 1 <1> 0.1039 4 C4 3.6422 0.4763 0.8103 C.ar 1 <1> 0.1044 5 C5 3.1037 1.3326 1.7782 C.ar 1 <1> 0.0891 6 C6 3.9196 1.8386 2.7971 C.ar 1 <1> -0.0209 7 C7 5.2741 1.4882 2.8482 C.ar 1 <1> -0.0304 8 O8 1.7782 1.6755 1.7281 O.3 1 <1> -0.3598 9 C9 1.2822 2.5844 2.7144 C.3 1 <1> 0.0322 10 C10 2.7797 -0.0586 -0.2668 C.2 1 <1> 0.2324 11 O11 3.2438 -0.8403 -1.0953 O.2 1 <1> -0.3330 12 N12 1.5027 0.3060 -0.3390 N.am 1 <1> -0.2920 13 C13 0.6349 -0.2587 -1.3825 C.3 1 <1> 0.0473 14 C14 -0.5502 -0.9997 -0.7361 C.3 1 <1> 0.0102 15 C15 -1.5790 -1.4420 -1.7932 C.3 1 <1> -0.0295 16 N16 -2.0336 -0.3064 -2.6084 N.4 1 <1> 0.2386 17 C17 -0.9083 0.3294 -3.3087 C.3 1 <1> -0.0295 18 C18 0.1518 0.8582 -2.3247 C.3 1 <1> 0.0102 19 C19 -3.0116 -0.7758 -3.6005 C.3 1 <1> -0.0059 20 C20 -4.2058 -1.3662 -2.8897 C.ar 1 <1> -0.0029 21 C21 -4.2155 -2.7233 -2.5461 C.ar 1 <1> -0.0535 22 C22 -5.3228 -3.2707 -1.8871 C.ar 1 <1> -0.0613 23 C23 -6.4204 -2.4609 -1.5716 C.ar 1 <1> -0.0617 24 C24 -6.4107 -1.1038 -1.9151 C.ar 1 <1> -0.0613 25 C25 -5.3034 -0.5564 -2.5742 C.ar 1 <1> -0.0535 26 O26 5.5237 -0.7121 -0.0856 O.3 1 <1> -0.3587 27 C27 6.9113 -1.0445 0.0095 C.3 1 <1> 0.0322 28 H28 3.5026 2.5017 3.5464 H 1 <1> 0.0707 29 H29 5.9059 1.8799 3.6372 H 1 <1> 0.0696 30 H30 0.2102 2.7554 2.5370 H 1 <1> 0.0491 31 H31 1.4152 2.1569 3.7191 H 1 <1> 0.0491 32 H32 1.8148 3.5441 2.6417 H 1 <1> 0.0491 33 H33 1.1329 0.9643 0.3166 H 1 <1> 0.1790 34 H34 1.2149 -0.9745 -1.9835 H 1 <1> 0.0554 35 H35 -0.1801 -1.8952 -0.2156 H 1 <1> 0.0339 36 H36 -1.0521 -0.3311 -0.0213 H 1 <1> 0.0339 37 H37 -1.1190 -2.1859 -2.4603 H 1 <1> 0.0815 38 H38 -2.4535 -1.8797 -1.2896 H 1 <1> 0.0815 39 H39 -2.4816 0.3719 -2.0124 H 1 <1> 0.2037 40 H40 -0.4290 -0.4080 -3.9693 H 1 <1> 0.0815 41 H41 -1.2824 1.1769 -3.9017 H 1 <1> 0.0815 42 H42 1.0169 1.2384 -2.8877 H 1 <1> 0.0339 43 H43 -0.2833 1.6645 -1.7160 H 1 <1> 0.0339 44 H44 -3.3479 0.0679 -4.2209 H 1 <1> 0.0867 45 H45 -2.5565 -1.5502 -4.2354 H 1 <1> 0.0867 46 H46 -3.3656 -3.3503 -2.7903 H 1 <1> 0.0622 47 H47 -5.3303 -4.3215 -1.6211 H 1 <1> 0.0618 48 H48 -7.2778 -2.8847 -1.0613 H 1 <1> 0.0618 49 H49 -7.2605 -0.4768 -1.6708 H 1 <1> 0.0618 50 H50 -5.2959 0.4944 -2.8402 H 1 <1> 0.0622 51 H51 7.1753 -1.7197 -0.8178 H 1 <1> 0.0491 52 H52 7.5215 -0.1322 -0.0641 H 1 <1> 0.0491 53 H53 7.1106 -1.5530 0.9643 H 1 <1> 0.0491 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 8 9 1 10 4 10 1 11 10 11 2 12 10 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 13 1 20 16 19 1 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 20 ar 28 3 26 1 29 26 27 1 30 6 28 1 31 7 29 1 32 9 30 1 33 9 31 1 34 9 32 1 35 12 33 1 36 13 34 1 37 14 35 1 38 14 36 1 39 15 37 1 40 15 38 1 41 16 39 1 42 17 40 1 43 17 41 1 44 18 42 1 45 18 43 1 46 19 44 1 47 19 45 1 48 21 46 1 49 22 47 1 50 23 48 1 51 24 49 1 52 25 50 1 53 27 51 1 54 27 52 1 55 27 53 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 29 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:36 2004 @MOLECULE 26 29 1 50 53 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.5465 2.1190 0.6631 N.4 1 <1> 0.2402 2 C2 -1.7359 2.9547 0.4450 C.3 1 <1> -0.0312 3 C3 -2.7864 2.2390 -0.4236 C.3 1 <1> -0.0092 4 C4 -3.1625 0.8743 0.1802 C.3 1 <1> -0.0275 5 C5 -1.9096 0.0437 0.5145 C.3 1 <1> -0.0092 6 C6 -0.8980 0.8616 1.3387 C.3 1 <1> -0.0312 7 C7 -4.0551 0.1028 -0.7908 C.3 1 <1> -0.0245 8 C8 -4.4068 -1.2388 -0.1937 C.ar 1 <1> -0.0471 9 C9 -3.8040 -2.4031 -0.6846 C.ar 1 <1> -0.0586 10 C10 -4.1300 -3.6470 -0.1310 C.ar 1 <1> -0.0615 11 C11 -5.0588 -3.7266 0.9135 C.ar 1 <1> -0.0617 12 C12 -5.6615 -2.5623 1.4044 C.ar 1 <1> -0.0615 13 C13 -5.3355 -1.3184 0.8508 C.ar 1 <1> -0.0586 14 C14 0.4284 2.8574 1.4787 C.3 1 <1> 0.0126 15 C15 1.8027 2.2641 1.2805 C.2 1 <1> 0.1212 16 C16 2.3354 2.2003 0.0525 C.2 1 <1> 0.1064 17 C17 3.6821 1.6196 -0.1472 C.ar 1 <1> 0.0446 18 C18 4.3834 1.1415 0.9661 C.ar 1 <1> 0.0900 19 C19 5.6590 0.5875 0.8048 C.ar 1 <1> -0.0277 20 C20 6.2332 0.5116 -0.4698 C.ar 1 <1> -0.0527 21 C21 5.5318 0.9898 -1.5831 C.ar 1 <1> -0.0539 22 C22 4.2562 1.5438 -1.4218 C.ar 1 <1> -0.0414 23 O23 3.8290 1.2081 2.2423 O.3 1 <1> -0.2780 24 C24 2.5625 1.7524 2.4429 C.2 1 <1> 0.2833 25 O25 2.0850 1.8066 3.5642 O.2 1 <1> -0.3012 26 O26 1.6307 2.6744 -1.0223 O.3 1 <1> -0.3649 27 H27 -0.1222 1.9090 -0.2268 H 1 <1> 0.2038 28 H28 -2.1948 3.1926 1.4159 H 1 <1> 0.0815 29 H29 -1.4386 3.8820 -0.0666 H 1 <1> 0.0815 30 H30 -3.6946 2.8566 -0.4835 H 1 <1> 0.0320 31 H31 -2.3778 2.0743 -1.4315 H 1 <1> 0.0320 32 H32 -3.7334 1.0418 1.1053 H 1 <1> 0.0308 33 H33 -2.2032 -0.8389 1.1017 H 1 <1> 0.0320 34 H34 -1.4219 -0.2725 -0.4194 H 1 <1> 0.0320 35 H35 -1.3373 1.1046 2.3174 H 1 <1> 0.0815 36 H36 0.0209 0.2727 1.4759 H 1 <1> 0.0815 37 H37 -4.9825 0.6657 -0.9725 H 1 <1> 0.0316 38 H38 -3.5223 -0.0585 -1.7395 H 1 <1> 0.0316 39 H39 -3.0848 -2.3415 -1.4933 H 1 <1> 0.0620 40 H40 -3.6632 -4.5485 -0.5111 H 1 <1> 0.0618 41 H41 -5.3113 -4.6897 1.3421 H 1 <1> 0.0618 42 H42 -6.3806 -2.6239 2.2132 H 1 <1> 0.0618 43 H43 -5.8022 -0.4169 1.2310 H 1 <1> 0.0620 44 H44 0.4487 3.9132 1.1708 H 1 <1> 0.0893 45 H45 0.1581 2.7820 2.5423 H 1 <1> 0.0893 46 H46 6.2021 0.2173 1.6668 H 1 <1> 0.0678 47 H47 7.2208 0.0826 -0.5947 H 1 <1> 0.0656 48 H48 5.9764 0.9311 -2.5700 H 1 <1> 0.0656 49 H49 3.7131 1.9140 -2.2838 H 1 <1> 0.0664 50 H50 0.7945 3.0093 -0.7205 H 1 <1> 0.1983 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 4 7 1 8 7 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 8 ar 15 1 14 1 16 14 15 1 17 15 16 2 18 16 17 1 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 17 ar 25 18 23 1 26 23 24 1 27 24 15 1 28 24 25 2 29 16 26 1 30 1 27 1 31 2 28 1 32 2 29 1 33 3 30 1 34 3 31 1 35 4 32 1 36 5 33 1 37 5 34 1 38 6 35 1 39 6 36 1 40 7 37 1 41 7 38 1 42 9 39 1 43 10 40 1 44 11 41 1 45 12 42 1 46 13 43 1 47 14 44 1 48 14 45 1 49 19 46 1 50 20 47 1 51 21 48 1 52 22 49 1 53 26 50 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 28 30 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:36 2004 @MOLECULE 28 30 1 53 55 1 0 0 SMALL GASTEIGER @ATOM 1 BR1 3.2913 4.1017 -2.6123 Br 1 <1> -0.0280 2 C2 4.0222 2.8627 -1.3711 C.ar 1 <1> 0.0612 3 C3 3.2062 1.8770 -0.8030 C.ar 1 <1> 0.1017 4 C4 3.7448 0.9641 0.1115 C.ar 1 <1> 0.1033 5 C5 5.0993 1.0368 0.4580 C.ar 1 <1> 0.1017 6 C6 5.9152 2.0224 -0.1100 C.ar 1 <1> 0.0612 7 C7 5.3767 2.9354 -1.0246 C.ar 1 <1> -0.0176 8 BR8 7.7535 2.1211 0.3602 Br 1 <1> -0.0280 9 O9 5.6263 0.1434 1.3530 O.3 1 <1> -0.3596 10 C10 7.0144 0.2574 1.6771 C.3 1 <1> 0.0320 11 C11 2.8822 -0.0779 0.7121 C.2 1 <1> 0.2315 12 O12 3.3464 -0.8564 1.5436 O.2 1 <1> -0.3333 13 N13 1.6052 -0.1725 0.3527 N.am 1 <1> -0.2923 14 C14 0.7375 -1.1791 0.9809 C.3 1 <1> 0.0473 15 C15 -0.4476 -0.4880 1.6804 C.3 1 <1> 0.0102 16 C16 -1.4764 -1.5157 2.1873 C.3 1 <1> -0.0295 17 N17 -1.9310 -2.3997 1.1044 N.4 1 <1> 0.2386 18 C18 -0.8057 -3.1379 0.5132 C.3 1 <1> -0.0295 19 C19 0.2543 -2.1886 -0.0756 C.3 1 <1> 0.0102 20 C20 -2.9090 -3.3608 1.6343 C.3 1 <1> -0.0059 21 C21 -4.1033 -2.6148 2.1795 C.ar 1 <1> -0.0029 22 C22 -4.1130 -2.1880 3.5129 C.ar 1 <1> -0.0535 23 C23 -5.2203 -1.4963 4.0184 C.ar 1 <1> -0.0613 24 C24 -6.3179 -1.2315 3.1905 C.ar 1 <1> -0.0617 25 C25 -6.3081 -1.6582 1.8572 C.ar 1 <1> -0.0613 26 C26 -5.2008 -2.3499 1.3517 C.ar 1 <1> -0.0535 27 O27 1.8808 1.8059 -1.1421 O.3 1 <1> -0.3596 28 C28 1.3759 2.7589 -2.0812 C.3 1 <1> 0.0320 29 H29 6.0085 3.6986 -1.4644 H 1 <1> 0.0696 30 H30 7.2783 -0.5263 2.4025 H 1 <1> 0.0491 31 H31 7.6233 0.1260 0.7705 H 1 <1> 0.0491 32 H32 7.2155 1.2419 2.1245 H 1 <1> 0.0491 33 H33 1.2353 0.4412 -0.3449 H 1 <1> 0.1790 34 H34 1.3175 -1.7346 1.7325 H 1 <1> 0.0554 35 H35 -0.0775 0.0870 2.5420 H 1 <1> 0.0339 36 H36 -0.9495 0.1840 0.9688 H 1 <1> 0.0339 37 H37 -1.0164 -2.1354 2.9711 H 1 <1> 0.0815 38 H38 -2.3509 -0.9860 2.5930 H 1 <1> 0.0815 39 H39 -2.3790 -1.8469 0.3905 H 1 <1> 0.2037 40 H40 -0.3264 -3.7515 1.2901 H 1 <1> 0.0815 41 H41 -1.1798 -3.7823 -0.2959 H 1 <1> 0.0815 42 H42 1.1193 -2.7741 -0.4203 H 1 <1> 0.0339 43 H43 -0.1809 -1.6310 -0.9180 H 1 <1> 0.0339 44 H44 -3.2452 -4.0323 0.8306 H 1 <1> 0.0867 45 H45 -2.4540 -3.9465 2.4466 H 1 <1> 0.0867 46 H46 -3.2632 -2.3931 4.1539 H 1 <1> 0.0622 47 H47 -5.2278 -1.1658 5.0508 H 1 <1> 0.0618 48 H48 -7.1753 -0.6961 3.5819 H 1 <1> 0.0618 49 H49 -7.1579 -1.4530 1.2162 H 1 <1> 0.0618 50 H50 -5.1932 -2.6804 0.3193 H 1 <1> 0.0622 51 H51 0.3050 2.5678 -2.2447 H 1 <1> 0.0491 52 H52 1.5016 3.7777 -1.6861 H 1 <1> 0.0491 53 H53 1.9077 2.6598 -3.0389 H 1 <1> 0.0491 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 5 9 1 10 9 10 1 11 4 11 1 12 11 12 2 13 11 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 14 1 21 17 20 1 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 26 21 ar 29 3 27 1 30 27 28 1 31 7 29 1 32 10 30 1 33 10 31 1 34 10 32 1 35 13 33 1 36 14 34 1 37 15 35 1 38 15 36 1 39 16 37 1 40 16 38 1 41 17 39 1 42 18 40 1 43 18 41 1 44 19 42 1 45 19 43 1 46 20 44 1 47 20 45 1 48 22 46 1 49 23 47 1 50 24 48 1 51 25 49 1 52 26 50 1 53 28 51 1 54 28 52 1 55 28 53 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 22 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:36 2004 @MOLECULE 22 22 1 45 45 1 0 0 SMALL GASTEIGER @ATOM 1 BR1 2.2455 3.4950 -3.0401 Br 1 <1> -0.0280 2 C2 2.9461 2.1454 -1.9010 C.ar 1 <1> 0.0612 3 C3 2.0773 1.3138 -1.1842 C.ar 1 <1> 0.1017 4 C4 2.5935 0.3194 -0.3448 C.ar 1 <1> 0.1033 5 C5 3.9786 0.1565 -0.2222 C.ar 1 <1> 0.1017 6 C6 4.8474 0.9880 -0.9389 C.ar 1 <1> 0.0612 7 C7 4.3312 1.9825 -1.7783 C.ar 1 <1> -0.0176 8 BR8 6.7271 0.7669 -0.7725 Br 1 <1> -0.0280 9 O9 4.4838 -0.8166 0.5992 O.3 1 <1> -0.3596 10 C10 5.9049 -0.9319 0.7084 C.3 1 <1> 0.0320 11 C11 1.6750 -0.5596 0.4128 C.2 1 <1> 0.2314 12 O12 2.1284 -1.4080 1.1794 O.2 1 <1> -0.3333 13 N13 0.3594 -0.4323 0.2648 N.am 1 <1> -0.2903 14 C14 -0.5535 -1.2778 1.0475 C.3 1 <1> 0.0662 15 C15 -1.9973 -0.9676 0.6550 C.3 1 <1> -0.0118 16 N16 -2.9140 -1.6850 1.5526 N.4 1 <1> 0.2362 17 C17 -4.2998 -1.4692 1.1123 C.3 1 <1> -0.0347 18 C18 -5.2549 -2.1615 2.0804 C.3 1 <1> -0.0245 19 C19 -2.6076 -3.1223 1.5193 C.3 1 <1> -0.0347 20 C20 -2.6662 -3.6216 0.0785 C.3 1 <1> -0.0245 21 O21 0.7219 1.4733 -1.3043 O.3 1 <1> -0.3596 22 C22 0.2411 2.4885 -2.1892 C.3 1 <1> 0.0320 23 H23 5.0039 2.6264 -2.3332 H 1 <1> 0.0696 24 H24 6.1455 -1.7529 1.3998 H 1 <1> 0.0491 25 H25 6.3400 -1.1544 -0.2770 H 1 <1> 0.0491 26 H26 6.3280 0.0038 1.1025 H 1 <1> 0.0491 27 H27 -0.0087 0.2386 -0.3789 H 1 <1> 0.1789 28 H28 -0.3486 -2.3386 0.8412 H 1 <1> 0.0567 29 H29 -0.4243 -1.0726 2.1204 H 1 <1> 0.0567 30 H30 -2.1843 0.1127 0.7444 H 1 <1> 0.0834 31 H31 -2.1816 -1.2958 -0.3785 H 1 <1> 0.0834 32 H32 -2.7990 -1.3515 2.4968 H 1 <1> 0.2034 33 H33 -4.5239 -0.3924 1.1001 H 1 <1> 0.0812 34 H34 -4.4422 -1.8933 0.1074 H 1 <1> 0.0812 35 H35 -6.2888 -1.9951 1.7438 H 1 <1> 0.0281 36 H36 -5.0534 -3.2427 2.0973 H 1 <1> 0.0281 37 H37 -5.1350 -1.7418 3.0901 H 1 <1> 0.0281 38 H38 -1.5967 -3.2975 1.9159 H 1 <1> 0.0812 39 H39 -3.3464 -3.6752 2.1180 H 1 <1> 0.0812 40 H40 -2.4359 -4.6971 0.0625 H 1 <1> 0.0281 41 H41 -3.6746 -3.4652 -0.3320 H 1 <1> 0.0281 42 H42 -1.9249 -3.0875 -0.5340 H 1 <1> 0.0281 43 H43 -0.8588 2.4872 -2.1718 H 1 <1> 0.0491 44 H44 0.6033 3.4741 -1.8615 H 1 <1> 0.0491 45 H45 0.5833 2.2851 -3.2146 H 1 <1> 0.0491 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 5 9 1 10 9 10 1 11 4 11 1 12 11 12 2 13 11 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 16 19 1 20 19 20 1 21 3 21 1 22 21 22 1 23 7 23 1 24 10 24 1 25 10 25 1 26 10 26 1 27 13 27 1 28 14 28 1 29 14 29 1 30 15 30 1 31 15 31 1 32 16 32 1 33 17 33 1 34 17 34 1 35 18 35 1 36 18 36 1 37 18 37 1 38 19 38 1 39 19 39 1 40 20 40 1 41 20 41 1 42 20 42 1 43 22 43 1 44 22 44 1 45 22 45 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 23 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:36 2004 @MOLECULE 22 23 1 49 50 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -3.9860 1.1158 1.2832 N.4 1 <1> 0.2386 2 C2 -5.3589 1.2389 0.7724 C.3 1 <1> -0.0314 3 C3 -5.6787 -0.1033 0.0885 C.3 1 <1> -0.0074 4 C4 -4.3020 -0.7472 -0.1598 C.3 1 <1> -0.0030 5 C5 -3.2769 0.3174 0.2730 C.3 1 <1> -0.0007 6 C6 -2.0079 -0.3166 0.8410 C.3 1 <1> 0.0691 7 N7 -0.8360 0.2051 0.1231 N.am 1 <1> -0.2896 8 C8 0.3803 -0.2430 0.4214 C.2 1 <1> 0.2333 9 O9 0.5221 -1.1119 1.2803 O.2 1 <1> -0.3327 10 C10 1.5630 0.3039 -0.2803 C.ar 1 <1> 0.1057 11 C11 2.8385 -0.2008 -0.0002 C.ar 1 <1> 0.0916 12 C12 3.9573 0.3166 -0.6640 C.ar 1 <1> -0.0169 13 C13 3.8007 1.3387 -1.6078 C.ar 1 <1> -0.0320 14 C14 2.5252 1.8434 -1.8878 C.ar 1 <1> -0.0169 15 C15 1.4064 1.3260 -1.2241 C.ar 1 <1> 0.0916 16 O16 0.1583 1.8199 -1.4982 O.3 1 <1> -0.3588 17 C17 0.0477 2.8637 -2.4694 C.3 1 <1> 0.0324 18 C18 5.0074 1.8967 -2.3237 C.3 1 <1> -0.0349 19 O19 2.9918 -1.2010 0.9234 O.3 1 <1> -0.3588 20 C20 4.3136 -1.6844 1.1763 C.3 1 <1> 0.0324 21 C21 -3.3623 2.4370 1.4455 C.3 1 <1> -0.0345 22 C22 -2.9270 2.6193 2.8966 C.3 1 <1> -0.0245 23 H23 -3.9782 0.6493 2.1767 H 1 <1> 0.2037 24 H24 -6.0658 1.4137 1.5968 H 1 <1> 0.0814 25 H25 -5.4286 2.0557 0.0390 H 1 <1> 0.0814 26 H26 -6.2842 -0.7461 0.7443 H 1 <1> 0.0319 27 H27 -6.2002 0.0549 -0.8670 H 1 <1> 0.0319 28 H28 -4.1789 -1.6560 0.4476 H 1 <1> 0.0322 29 H29 -4.1676 -0.9869 -1.2249 H 1 <1> 0.0322 30 H30 -2.9879 0.9455 -0.5825 H 1 <1> 0.0871 31 H31 -1.9118 -0.0673 1.9080 H 1 <1> 0.0570 32 H32 -2.0469 -1.4084 0.7129 H 1 <1> 0.0570 33 H33 -0.9532 0.8968 -0.5895 H 1 <1> 0.1790 34 H34 4.9449 -0.0742 -0.4472 H 1 <1> 0.0721 35 H35 2.4039 2.6348 -2.6185 H 1 <1> 0.0721 36 H36 -1.0104 3.1461 -2.5727 H 1 <1> 0.0492 37 H37 0.6227 3.7426 -2.1426 H 1 <1> 0.0492 38 H38 0.4211 2.5119 -3.4424 H 1 <1> 0.0492 39 H39 5.9079 1.3742 -1.9686 H 1 <1> 0.0288 40 H40 4.9063 1.7397 -3.4077 H 1 <1> 0.0288 41 H41 5.1081 2.9706 -2.1081 H 1 <1> 0.0288 42 H42 4.2653 -2.4785 1.9360 H 1 <1> 0.0492 43 H43 4.7448 -2.0980 0.2528 H 1 <1> 0.0492 44 H44 4.9464 -0.8670 1.5524 H 1 <1> 0.0492 45 H45 -2.4778 2.5142 0.7962 H 1 <1> 0.0812 46 H46 -4.0857 3.2250 1.1892 H 1 <1> 0.0812 47 H47 -2.4617 3.6097 3.0092 H 1 <1> 0.0281 48 H48 -3.8013 2.5567 3.5612 H 1 <1> 0.0281 49 H49 -2.1934 1.8460 3.1681 H 1 <1> 0.0281 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 1 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 2 10 8 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 10 ar 17 15 16 1 18 16 17 1 19 13 18 1 20 11 19 1 21 19 20 1 22 1 21 1 23 21 22 1 24 1 23 1 25 2 24 1 26 2 25 1 27 3 26 1 28 3 27 1 29 4 28 1 30 4 29 1 31 5 30 1 32 6 31 1 33 6 32 1 34 7 33 1 35 12 34 1 36 14 35 1 37 17 36 1 38 17 37 1 39 17 38 1 40 18 39 1 41 18 40 1 42 18 41 1 43 20 42 1 44 20 43 1 45 20 44 1 46 21 45 1 47 21 46 1 48 22 47 1 49 22 48 1 50 22 49 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 24 26 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:36 2004 @MOLECULE 24 26 1 42 44 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -3.1451 3.3513 0.1035 S.3 1 <1> -0.1617 2 C2 -2.0274 2.4030 -0.9753 C.3 1 <1> 0.0199 3 C3 -0.8520 1.8759 -0.1536 C.3 1 <1> 0.0824 4 N4 0.0665 1.1359 -1.0309 N.am 1 <1> -0.2917 5 C5 1.1730 0.5941 -0.5297 C.2 1 <1> 0.1946 6 O6 1.4404 0.7335 0.6627 O.2 1 <1> -0.3385 7 C7 2.1008 -0.1922 -1.4247 C.3 1 <1> 0.0361 8 C8 3.2719 -0.7259 -0.6010 C.3 1 <1> 0.0198 9 C9 4.0203 0.4229 0.0317 C.ar 1 <1> -0.0317 10 C10 3.9427 0.2697 1.4211 C.ar 1 <1> -0.0138 11 C11 4.5564 1.2043 2.2637 C.ar 1 <1> -0.0537 12 C12 5.2477 2.2919 1.7169 C.ar 1 <1> -0.0612 13 C13 5.3253 2.4451 0.3274 C.ar 1 <1> -0.0614 14 C14 4.7116 1.5106 -0.5152 C.ar 1 <1> -0.0574 15 C15 3.1643 -0.9480 1.7401 C.ar 1 <1> -0.0138 16 C16 2.7544 -1.5575 0.5483 C.ar 1 <1> -0.0317 17 C17 1.9978 -2.7347 0.5883 C.ar 1 <1> -0.0574 18 C18 1.6512 -3.3025 1.8202 C.ar 1 <1> -0.0614 19 C19 2.0611 -2.6930 3.0120 C.ar 1 <1> -0.0612 20 C20 2.8177 -1.5157 2.9720 C.ar 1 <1> -0.0537 21 C21 -1.3662 0.9557 0.9276 C.2 1 <1> 0.0689 22 O22 -1.9430 -0.0764 0.6269 O.co2 1 <1> -0.5440 23 O23 -1.1915 1.2680 2.1982 O.co2 1 <1> -0.5440 24 C24 -4.5137 3.8720 -0.9773 C.3 1 <1> -0.0180 25 H25 -2.5664 1.5501 -1.4133 H 1 <1> 0.0401 26 H26 -1.6403 3.0523 -1.7743 H 1 <1> 0.0401 27 H27 -0.3214 2.7150 0.3199 H 1 <1> 0.0603 28 H28 -0.1406 1.0398 -2.0045 H 1 <1> 0.1792 29 H29 1.5606 -1.0419 -1.8676 H 1 <1> 0.0383 30 H30 2.4925 0.4589 -2.2201 H 1 <1> 0.0383 31 H31 3.9376 -1.3317 -1.2333 H 1 <1> 0.0404 32 H32 4.4963 1.0858 3.3395 H 1 <1> 0.0624 33 H33 5.7229 3.0155 2.3693 H 1 <1> 0.0618 34 H34 5.8606 3.2873 -0.0960 H 1 <1> 0.0618 35 H35 4.7717 1.6292 -1.5910 H 1 <1> 0.0621 36 H36 1.6803 -3.2066 -0.3345 H 1 <1> 0.0621 37 H37 1.0654 -4.2141 1.8512 H 1 <1> 0.0618 38 H38 1.7927 -3.1326 3.9658 H 1 <1> 0.0618 39 H39 3.1351 -1.0437 3.8948 H 1 <1> 0.0624 40 H40 -5.2347 4.4558 -0.3862 H 1 <1> 0.0340 41 H41 -4.1285 4.5000 -1.7941 H 1 <1> 0.0340 42 H42 -5.0219 2.9886 -1.3911 H 1 <1> 0.0340 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 8 9 1 9 9 10 ar 10 10 11 ar 11 11 12 ar 12 12 13 ar 13 13 14 ar 14 14 9 ar 15 10 15 ar 16 15 16 ar 17 16 8 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 15 ar 23 3 21 1 24 21 22 1 25 21 23 1 26 1 24 1 27 2 25 1 28 2 26 1 29 3 27 1 30 4 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 11 32 1 35 12 33 1 36 13 34 1 37 14 35 1 38 17 36 1 39 18 37 1 40 19 38 1 41 20 39 1 42 24 40 1 43 24 41 1 44 24 42 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 24 26 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:36 2004 @MOLECULE 24 26 1 44 46 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.0862 -0.4344 -1.9192 N.am 1 <1> -0.2922 2 C2 -2.2735 -1.5117 -0.9367 C.3 1 <1> 0.0758 3 C3 -3.7160 -2.0119 -0.9981 C.3 1 <1> -0.0202 4 C4 -3.8538 -3.2726 -0.1494 C.3 1 <1> -0.0604 5 C5 -4.6519 -0.9327 -0.4615 C.3 1 <1> -0.0604 6 C6 -1.3323 -2.6496 -1.2519 C.2 1 <1> 0.0683 7 O7 -1.3743 -3.1912 -2.3443 O.co2 1 <1> -0.5441 8 O8 -0.4641 -3.0584 -0.3455 O.co2 1 <1> -0.5441 9 C9 -0.9177 0.1955 -2.0007 C.2 1 <1> 0.1945 10 O10 0.0129 -0.1374 -1.2685 O.2 1 <1> -0.3385 11 C11 -0.7333 1.3193 -2.9922 C.3 1 <1> 0.0361 12 C12 0.7019 1.8376 -2.9136 C.3 1 <1> 0.0198 13 C13 1.0130 2.2757 -1.5024 C.ar 1 <1> -0.0317 14 C14 2.0650 1.4815 -1.0306 C.ar 1 <1> -0.0138 15 C15 2.5613 1.6741 0.2642 C.ar 1 <1> -0.0537 16 C16 2.0056 2.6609 1.0873 C.ar 1 <1> -0.0612 17 C17 0.9536 3.4551 0.6155 C.ar 1 <1> -0.0614 18 C18 0.4573 3.2625 -0.6793 C.ar 1 <1> -0.0574 19 C19 2.4695 0.5231 -2.0834 C.ar 1 <1> -0.0138 20 C20 1.6693 0.7182 -3.2154 C.ar 1 <1> -0.0317 21 C21 1.8613 -0.0744 -4.3534 C.ar 1 <1> -0.0574 22 C22 2.8535 -1.0620 -4.3593 C.ar 1 <1> -0.0614 23 C23 3.6538 -1.2571 -3.2273 C.ar 1 <1> -0.0612 24 C24 3.4618 -0.4645 -2.0893 C.ar 1 <1> -0.0537 25 H25 -2.8374 -0.1752 -2.5263 H 1 <1> 0.1792 26 H26 -2.0503 -1.1386 0.0737 H 1 <1> 0.0598 27 H27 -3.9911 -2.2314 -2.0403 H 1 <1> 0.0320 28 H28 -4.8944 -3.6258 -0.1991 H 1 <1> 0.0233 29 H29 -3.1897 -4.0596 -0.5361 H 1 <1> 0.0233 30 H30 -3.6009 -3.0495 0.8976 H 1 <1> 0.0233 31 H31 -4.5464 -0.0281 -1.0784 H 1 <1> 0.0233 32 H32 -5.6940 -1.2810 -0.5119 H 1 <1> 0.0233 33 H33 -4.3875 -0.6900 0.5782 H 1 <1> 0.0233 34 H34 -0.9240 0.9525 -4.0115 H 1 <1> 0.0383 35 H35 -1.4227 2.1429 -2.7549 H 1 <1> 0.0383 36 H36 0.8484 2.6630 -3.6258 H 1 <1> 0.0404 37 H37 3.3759 1.0592 0.6295 H 1 <1> 0.0624 38 H38 2.3899 2.8100 2.0899 H 1 <1> 0.0618 39 H39 0.5233 4.2192 1.2528 H 1 <1> 0.0618 40 H40 -0.3573 3.8774 -1.0446 H 1 <1> 0.0621 41 H41 1.2417 0.0766 -5.2299 H 1 <1> 0.0621 42 H42 3.0021 -1.6757 -5.2404 H 1 <1> 0.0618 43 H43 4.4221 -2.0218 -3.2319 H 1 <1> 0.0618 44 H44 4.0814 -0.6155 -1.2128 H 1 <1> 0.0624 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 2 6 1 6 6 7 1 7 6 8 1 8 1 9 1 9 9 10 2 10 9 11 1 11 11 12 1 12 12 13 1 13 13 14 ar 14 14 15 ar 15 15 16 ar 16 16 17 ar 17 17 18 ar 18 18 13 ar 19 14 19 ar 20 19 20 ar 21 20 12 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 19 ar 27 1 25 1 28 2 26 1 29 3 27 1 30 4 28 1 31 4 29 1 32 4 30 1 33 5 31 1 34 5 32 1 35 5 33 1 36 11 34 1 37 11 35 1 38 12 36 1 39 15 37 1 40 16 38 1 41 17 39 1 42 18 40 1 43 21 41 1 44 22 42 1 45 23 43 1 46 24 44 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 31 35 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:36 2004 @MOLECULE 31 35 1 52 56 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.6255 -3.4062 -1.7676 N.pl3 1 <1> -0.3080 2 C2 -3.5057 -3.6358 -0.6837 C.ar 1 <1> 0.0512 3 C3 -2.9063 -3.0907 0.4581 C.ar 1 <1> -0.0050 4 C4 -1.6188 -2.5214 0.0013 C.2 1 <1> -0.0303 5 C5 -1.5255 -2.7458 -1.3165 C.2 1 <1> 0.0054 6 C6 -0.5977 -1.8170 0.8622 C.3 1 <1> -0.0029 7 C7 0.6388 -1.4940 0.0246 C.3 1 <1> 0.0769 8 N8 1.5593 -0.6603 0.8111 N.am 1 <1> -0.2922 9 C9 2.6898 -0.2210 0.2653 C.2 1 <1> 0.1945 10 O10 2.9489 -0.4838 -0.9080 O.2 1 <1> -0.3385 11 C11 3.6551 0.6004 1.0860 C.3 1 <1> 0.0361 12 C12 4.8397 1.0153 0.2146 C.3 1 <1> 0.0198 13 C13 4.3529 1.8316 -0.9587 C.ar 1 <1> -0.0317 14 C14 4.6903 1.1448 -2.1311 C.ar 1 <1> -0.0138 15 C15 4.3536 1.6828 -3.3790 C.ar 1 <1> -0.0537 16 C16 3.6795 2.9075 -3.4545 C.ar 1 <1> -0.0612 17 C17 3.3420 3.5942 -2.2821 C.ar 1 <1> -0.0614 18 C18 3.6787 3.0562 -1.0342 C.ar 1 <1> -0.0574 19 C19 5.3902 -0.1098 -1.7756 C.ar 1 <1> -0.0138 20 C20 5.4913 -0.2093 -0.3828 C.ar 1 <1> -0.0317 21 C21 6.1191 -1.3188 0.1960 C.ar 1 <1> -0.0574 22 C22 6.6458 -2.3287 -0.6180 C.ar 1 <1> -0.0614 23 C23 6.5447 -2.2292 -2.0108 C.ar 1 <1> -0.0612 24 C24 5.9169 -1.1198 -2.5896 C.ar 1 <1> -0.0537 25 C25 1.3315 -2.7776 -0.3661 C.2 1 <1> 0.0683 26 O26 1.6320 -3.5935 0.4897 O.co2 1 <1> -0.5441 27 O27 1.6119 -3.0168 -1.6336 O.co2 1 <1> -0.5441 28 C28 -3.5564 -3.1700 1.6955 C.ar 1 <1> -0.0605 29 C29 -4.8058 -3.7943 1.7911 C.ar 1 <1> -0.0689 30 C30 -5.4052 -4.3394 0.6494 C.ar 1 <1> -0.0673 31 C31 -4.7551 -4.2601 -0.5880 C.ar 1 <1> -0.0419 32 H32 -2.7914 -3.6934 -2.7427 H 1 <1> 0.1869 33 H33 -0.6857 -2.4417 -1.9395 H 1 <1> 0.0718 34 H34 -1.0203 -0.8783 1.2497 H 1 <1> 0.0330 35 H35 -0.3015 -2.4681 1.6978 H 1 <1> 0.0330 36 H36 0.3412 -0.9608 -0.8903 H 1 <1> 0.0598 37 H37 1.3355 -0.4235 1.7565 H 1 <1> 0.1792 38 H38 3.1524 1.5054 1.4578 H 1 <1> 0.0383 39 H39 4.0271 0.0037 1.9319 H 1 <1> 0.0383 40 H40 5.5729 1.5778 0.8112 H 1 <1> 0.0404 41 H41 4.6149 1.1511 -4.2868 H 1 <1> 0.0624 42 H42 3.4189 3.3241 -4.4207 H 1 <1> 0.0618 43 H43 2.8200 4.5424 -2.3405 H 1 <1> 0.0618 44 H44 3.4173 3.5879 -0.1264 H 1 <1> 0.0621 45 H45 6.1974 -1.3959 1.2744 H 1 <1> 0.0621 46 H46 7.1319 -3.1877 -0.1699 H 1 <1> 0.0618 47 H47 6.9525 -3.0112 -2.6411 H 1 <1> 0.0618 48 H48 5.8386 -1.0428 -3.6680 H 1 <1> 0.0624 49 H49 -3.0923 -2.7480 2.5796 H 1 <1> 0.0581 50 H50 -5.3091 -3.8556 2.7492 H 1 <1> 0.0575 51 H51 -6.3726 -4.8228 0.7235 H 1 <1> 0.0576 52 H52 -5.2192 -4.6821 -1.4721 H 1 <1> 0.0599 @BOND 1 1 2 1 2 2 3 ar 3 3 4 1 4 4 5 2 5 5 1 1 6 4 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 11 12 1 13 12 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 13 ar 20 14 19 ar 21 19 20 ar 22 20 12 1 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 19 ar 28 7 25 1 29 25 26 1 30 25 27 1 31 3 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 31 2 ar 36 1 32 1 37 5 33 1 38 6 34 1 39 6 35 1 40 7 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 15 41 1 46 16 42 1 47 17 43 1 48 18 44 1 49 21 45 1 50 22 46 1 51 23 47 1 52 24 48 1 53 28 49 1 54 29 50 1 55 30 51 1 56 31 52 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 29 32 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:36 2004 @MOLECULE 29 32 1 41 44 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.1372 -1.9502 0.8978 N.am 1 <1> -0.2454 2 C2 1.4551 -1.9326 1.4127 C.ar 1 <1> 0.1042 3 C3 2.0622 -3.1254 1.8234 C.ar 1 <1> 0.0891 4 C4 3.3661 -3.1079 2.3328 C.ar 1 <1> -0.0312 5 C5 4.0629 -1.8977 2.4315 C.ar 1 <1> -0.0568 6 C6 3.4558 -0.7049 2.0208 C.ar 1 <1> -0.0440 7 C7 2.1519 -0.7224 1.5114 C.ar 1 <1> 0.0585 8 C8 1.5101 0.5386 1.0772 C.2 1 <1> 0.1535 9 N9 0.8324 1.3576 1.8597 N.2 1 <1> -0.2547 10 C10 0.3744 2.4428 1.1014 C.ar 1 <1> 0.0852 11 C11 0.8154 2.2418 -0.2120 C.ar 1 <1> 0.0989 12 O12 1.5278 1.0447 -0.2205 O.3 1 <1> -0.3024 13 C13 0.5039 3.1773 -1.2059 C.ar 1 <1> -0.0212 14 C14 -0.2486 4.3137 -0.8864 C.ar 1 <1> -0.0459 15 C15 -0.6897 4.5147 0.4270 C.ar 1 <1> -0.0390 16 C16 -0.3782 3.5793 1.4209 C.ar 1 <1> 0.0289 17 C17 -0.8445 3.7918 2.8094 C.2 1 <1> 0.0836 18 O18 -0.5495 2.9910 3.6812 O.co2 1 <1> -0.5370 19 O19 -1.5796 4.8477 3.1044 O.co2 1 <1> -0.5370 20 O20 1.3803 -4.3097 1.7268 O.3 1 <1> -0.3752 21 C21 -0.8975 -1.7624 1.7121 C.2 1 <1> 0.2708 22 O22 -0.7093 -1.5839 2.9144 O.2 1 <1> -0.3195 23 C23 -2.2752 -1.7680 1.1714 C.ar 1 <1> 0.1557 24 N24 -2.4765 -2.0034 -0.1323 N.ar 1 <1> -0.2648 25 C25 -3.7063 -2.0179 -0.6644 C.ar 1 <1> 0.0231 26 C26 -4.8325 -1.7849 0.1339 C.ar 1 <1> -0.0277 27 C27 -4.6548 -1.5359 1.5001 C.ar 1 <1> -0.0166 28 C28 -3.3575 -1.5273 2.0263 C.ar 1 <1> 0.1053 29 O29 -3.1500 -1.2868 3.3589 O.3 1 <1> -0.3688 30 H30 -0.0162 -2.1038 -0.0783 H 1 <1> 0.2031 31 H31 3.8362 -4.0315 2.6508 H 1 <1> 0.0650 32 H32 5.0725 -1.8842 2.8259 H 1 <1> 0.0628 33 H33 3.9953 0.2322 2.0972 H 1 <1> 0.0638 34 H34 0.8454 3.0217 -2.2229 H 1 <1> 0.0712 35 H35 -0.4898 5.0380 -1.6560 H 1 <1> 0.0691 36 H36 -1.2724 5.3946 0.6744 H 1 <1> 0.0696 37 H37 0.5185 -4.1417 1.3642 H 1 <1> 0.1935 38 H38 -3.8303 -2.2120 -1.7236 H 1 <1> 0.0946 39 H39 -5.8263 -1.7971 -0.2989 H 1 <1> 0.0724 40 H40 -5.5094 -1.3524 2.1412 H 1 <1> 0.0699 41 H41 -3.9888 -1.1461 3.7821 H 1 <1> 0.1957 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 1 9 8 9 2 10 9 10 1 11 10 11 ar 12 11 12 1 13 12 8 1 14 11 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 10 ar 19 16 17 1 20 17 18 1 21 17 19 1 22 3 20 1 23 1 21 1 24 21 22 2 25 21 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 23 ar 32 28 29 1 33 1 30 1 34 4 31 1 35 5 32 1 36 6 33 1 37 13 34 1 38 14 35 1 39 15 36 1 40 20 37 1 41 25 38 1 42 26 39 1 43 27 40 1 44 29 41 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 25 26 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:36 2004 @MOLECULE 25 26 1 58 59 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -3.1050 -1.8897 -2.9435 N.4 1 <1> 0.2386 2 C2 -4.4907 -1.8402 -3.4314 C.3 1 <1> -0.0314 3 C3 -4.5316 -0.7113 -4.4781 C.3 1 <1> -0.0074 4 C4 -3.2741 0.1292 -4.1880 C.3 1 <1> -0.0030 5 C5 -2.6635 -0.4878 -2.9159 C.3 1 <1> -0.0007 6 C6 -1.1398 -0.3742 -2.9069 C.3 1 <1> 0.0691 7 N7 -0.7145 0.4201 -1.7453 N.am 1 <1> -0.2896 8 C8 0.5779 0.6552 -1.5376 C.2 1 <1> 0.2333 9 O9 1.4202 0.1694 -2.2910 O.2 1 <1> -0.3327 10 C10 1.0028 1.5012 -0.4001 C.ar 1 <1> 0.1057 11 C11 2.3632 1.7499 -0.1823 C.ar 1 <1> 0.0921 12 C12 2.7650 2.5502 0.8938 C.ar 1 <1> -0.0198 13 C13 1.8064 3.1020 1.7521 C.ar 1 <1> -0.0432 14 C14 0.4460 2.8533 1.5343 C.ar 1 <1> -0.0198 15 C15 0.0442 2.0530 0.4583 C.ar 1 <1> 0.0921 16 O16 -1.2871 1.8096 0.2452 O.3 1 <1> -0.3529 17 C17 -2.1303 1.6423 1.3879 C.3 1 <1> 0.0493 18 C18 -3.4127 2.4468 1.1961 C.3 1 <1> -0.0414 19 C19 -2.4763 0.1652 1.5528 C.3 1 <1> -0.0414 20 O20 3.3012 1.2100 -1.0223 O.3 1 <1> -0.3529 21 C21 4.4116 2.0270 -1.4024 C.3 1 <1> 0.0493 22 C22 5.6996 1.2152 -1.2986 C.3 1 <1> -0.0414 23 C23 4.2245 2.5025 -2.8403 C.3 1 <1> -0.0414 24 C24 -3.0379 -2.4910 -1.6038 C.3 1 <1> -0.0345 25 C25 -2.1034 -3.6971 -1.6338 C.3 1 <1> -0.0245 26 H26 -2.5271 -2.4337 -3.5649 H 1 <1> 0.2037 27 H27 -4.7710 -2.7940 -3.9022 H 1 <1> 0.0814 28 H28 -5.1840 -1.6099 -2.6091 H 1 <1> 0.0814 29 H29 -4.4875 -1.1179 -5.4992 H 1 <1> 0.0319 30 H30 -5.4346 -0.0947 -4.3586 H 1 <1> 0.0319 31 H31 -2.5571 0.0620 -5.0194 H 1 <1> 0.0322 32 H32 -3.5390 1.1810 -4.0053 H 1 <1> 0.0322 33 H33 -3.0462 0.0201 -2.0184 H 1 <1> 0.0871 34 H34 -0.6915 -1.3762 -2.8364 H 1 <1> 0.0570 35 H35 -0.7976 0.1261 -3.8248 H 1 <1> 0.0570 36 H36 -1.3970 0.7837 -1.1113 H 1 <1> 0.1790 37 H37 3.8184 2.7426 1.0625 H 1 <1> 0.0718 38 H38 2.1175 3.7218 2.5853 H 1 <1> 0.0697 39 H39 -0.2962 3.2805 2.1989 H 1 <1> 0.0718 40 H40 -1.6061 1.9851 2.2921 H 1 <1> 0.0558 41 H41 -4.0551 2.3126 2.0789 H 1 <1> 0.0252 42 H42 -3.1728 3.5147 1.0868 H 1 <1> 0.0252 43 H43 -3.9497 2.0899 0.3049 H 1 <1> 0.0252 44 H44 -3.1246 0.0454 2.4333 H 1 <1> 0.0252 45 H45 -3.0112 -0.1964 0.6623 H 1 <1> 0.0252 46 H46 -1.5575 -0.4209 1.7021 H 1 <1> 0.0252 47 H47 4.4705 2.9066 -0.7446 H 1 <1> 0.0558 48 H48 6.5481 1.8506 -1.5925 H 1 <1> 0.0252 49 H49 5.8474 0.8771 -0.2624 H 1 <1> 0.0252 50 H50 5.6515 0.3475 -1.9730 H 1 <1> 0.0252 51 H51 5.0822 3.1298 -3.1245 H 1 <1> 0.0252 52 H52 4.1733 1.6375 -3.5178 H 1 <1> 0.0252 53 H53 3.3030 3.0976 -2.9217 H 1 <1> 0.0252 54 H54 -2.6478 -1.7562 -0.8842 H 1 <1> 0.0812 55 H55 -4.0393 -2.8242 -1.2939 H 1 <1> 0.0812 56 H56 -2.0589 -4.1408 -0.6282 H 1 <1> 0.0281 57 H57 -2.4841 -4.4491 -2.3405 H 1 <1> 0.0281 58 H58 -1.0925 -3.3811 -1.9309 H 1 <1> 0.0281 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 1 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 2 10 8 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 10 ar 17 15 16 1 18 16 17 1 19 17 18 1 20 17 19 1 21 11 20 1 22 20 21 1 23 21 22 1 24 21 23 1 25 1 24 1 26 24 25 1 27 1 26 1 28 2 27 1 29 2 28 1 30 3 29 1 31 3 30 1 32 4 31 1 33 4 32 1 34 5 33 1 35 6 34 1 36 6 35 1 37 7 36 1 38 12 37 1 39 13 38 1 40 14 39 1 41 17 40 1 42 18 41 1 43 18 42 1 44 18 43 1 45 19 44 1 46 19 45 1 47 19 46 1 48 21 47 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 51 1 53 23 52 1 54 23 53 1 55 24 54 1 56 24 55 1 57 25 56 1 58 25 57 1 59 25 58 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 24 25 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:36 2004 @MOLECULE 24 25 1 52 53 1 0 0 SMALL GASTEIGER @ATOM 1 BR1 4.5782 3.2750 1.0479 Br 1 <1> -0.0266 2 C2 2.7531 2.8310 0.7623 C.ar 1 <1> 0.0624 3 C3 2.3846 2.0663 -0.3510 C.ar 1 <1> 0.1042 4 C4 1.0397 1.7391 -0.5614 C.ar 1 <1> 0.1044 5 C5 0.0633 2.1767 0.3414 C.ar 1 <1> 0.0894 6 C6 0.4318 2.9414 1.4547 C.ar 1 <1> -0.0209 7 C7 1.7766 3.2686 1.6651 C.ar 1 <1> -0.0304 8 O8 -1.2528 1.8566 0.1355 O.3 1 <1> -0.3569 9 C9 -2.2191 2.3607 1.0612 C.3 1 <1> 0.0407 10 C10 -3.6054 1.8516 0.6770 C.3 1 <1> -0.0441 11 C11 0.6502 0.9307 -1.7384 C.2 1 <1> 0.2324 12 O12 1.5119 0.5150 -2.5114 O.2 1 <1> -0.3330 13 N13 -0.6316 0.6536 -1.9601 N.am 1 <1> -0.2898 14 C14 -1.0149 -0.1854 -3.1046 C.3 1 <1> 0.0691 15 C15 -2.5371 -0.3068 -3.1600 C.3 1 <1> -0.0007 16 N16 -2.9767 -1.7043 -3.0394 N.4 1 <1> 0.2386 17 C17 -4.3421 -1.7194 -3.5838 C.3 1 <1> -0.0314 18 C18 -4.3418 -0.7218 -4.7571 C.3 1 <1> -0.0074 19 C19 -3.0970 0.1530 -4.5190 C.3 1 <1> -0.0030 20 C20 -2.9626 -2.1433 -1.6366 C.3 1 <1> -0.0345 21 C21 -2.0107 -3.3261 -1.4833 C.3 1 <1> -0.0245 22 O22 3.3401 1.6380 -1.2345 O.3 1 <1> -0.3557 23 C23 4.7002 1.9982 -0.9791 C.3 1 <1> 0.0407 24 C24 5.5927 1.4259 -2.0767 C.3 1 <1> -0.0441 25 H25 -0.3242 3.2801 2.1538 H 1 <1> 0.0707 26 H26 2.0619 3.8608 2.5271 H 1 <1> 0.0696 27 H27 -1.9805 2.0116 2.0766 H 1 <1> 0.0525 28 H28 -2.2235 3.4603 1.0340 H 1 <1> 0.0525 29 H29 -4.3422 2.2437 1.3935 H 1 <1> 0.0249 30 H30 -3.8668 2.2010 -0.3327 H 1 <1> 0.0249 31 H31 -3.6237 0.7523 0.7099 H 1 <1> 0.0249 32 H32 -1.3346 1.0160 -1.3482 H 1 <1> 0.1790 33 H33 -0.6602 0.2738 -4.0391 H 1 <1> 0.0570 34 H34 -0.5815 -1.1901 -2.9923 H 1 <1> 0.0570 35 H35 -2.9756 0.3054 -2.3582 H 1 <1> 0.0871 36 H36 -2.3745 -2.3148 -3.5691 H 1 <1> 0.2037 37 H37 -4.6033 -2.7233 -3.9496 H 1 <1> 0.0814 38 H38 -5.0674 -1.3973 -2.8222 H 1 <1> 0.0814 39 H39 -4.2574 -1.2456 -5.7206 H 1 <1> 0.0319 40 H40 -5.2489 -0.0998 -4.7466 H 1 <1> 0.0319 41 H41 -2.3476 -0.0083 -5.3079 H 1 <1> 0.0322 42 H42 -3.3691 1.2177 -4.4722 H 1 <1> 0.0322 43 H43 -2.6164 -1.3219 -0.9921 H 1 <1> 0.0812 44 H44 -3.9724 -2.4574 -1.3339 H 1 <1> 0.0812 45 H45 -2.0061 -3.6481 -0.4315 H 1 <1> 0.0281 46 H46 -2.3478 -4.1629 -2.1126 H 1 <1> 0.0281 47 H47 -0.9919 -3.0274 -1.7708 H 1 <1> 0.0281 48 H48 4.8012 3.0935 -0.9731 H 1 <1> 0.0525 49 H49 5.0194 1.5869 -0.0102 H 1 <1> 0.0525 50 H50 6.6363 1.7074 -1.8728 H 1 <1> 0.0249 51 H51 5.5138 0.3289 -2.0904 H 1 <1> 0.0249 52 H52 5.2956 1.8355 -3.0534 H 1 <1> 0.0249 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 8 9 1 10 9 10 1 11 4 11 1 12 11 12 2 13 11 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 15 1 21 16 20 1 22 20 21 1 23 3 22 1 24 22 23 1 25 23 24 1 26 6 25 1 27 7 26 1 28 9 27 1 29 9 28 1 30 10 29 1 31 10 30 1 32 10 31 1 33 13 32 1 34 14 33 1 35 14 34 1 36 15 35 1 37 16 36 1 38 17 37 1 39 17 38 1 40 18 39 1 41 18 40 1 42 19 41 1 43 19 42 1 44 20 43 1 45 20 44 1 46 21 45 1 47 21 46 1 48 21 47 1 49 23 48 1 50 23 49 1 51 24 50 1 52 24 51 1 53 24 52 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 21 22 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:36 2004 @MOLECULE 21 22 1 45 46 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.7047 -2.8633 -0.1884 N.4 1 <1> 0.2338 2 C2 -0.2735 -1.4672 -0.0282 C.3 1 <1> -0.0121 3 C3 -1.4716 -0.5546 -0.1379 C.2 1 <1> -0.0271 4 C4 -1.3314 0.7625 0.0653 C.2 1 <1> 0.0102 5 C5 -2.5056 1.6569 -0.0422 C.ar 1 <1> 0.0586 6 N6 -3.2261 1.9418 1.0511 N.ar 1 <1> -0.2831 7 C7 -4.2964 2.7465 0.9994 C.ar 1 <1> 0.0142 8 C8 -4.6995 3.3209 -0.2120 C.ar 1 <1> -0.0380 9 C9 -3.9675 3.0427 -1.3726 C.ar 1 <1> -0.0517 10 C10 -2.8543 2.1982 -1.2854 C.ar 1 <1> -0.0298 11 C11 -0.0024 1.3227 0.3974 C.ar 1 <1> -0.0221 12 C12 0.4148 1.3911 1.7320 C.ar 1 <1> -0.0608 13 C13 1.6720 1.9210 2.0461 C.ar 1 <1> -0.0455 14 C14 2.5120 2.3826 1.0256 C.ar 1 <1> 0.0349 15 C15 2.0947 2.3142 -0.3090 C.ar 1 <1> -0.0455 16 C16 0.8376 1.7842 -0.6231 C.ar 1 <1> -0.0608 17 N17 3.7826 2.9182 1.3431 N.pl3 1 <1> -0.3240 18 C18 4.6560 3.4220 0.2734 C.3 1 <1> 0.0118 19 C19 4.2293 2.9708 2.7426 C.3 1 <1> 0.0118 20 C20 0.4679 -3.7121 -0.4444 C.3 1 <1> -0.0430 21 C21 -1.3762 -3.3128 1.0397 C.3 1 <1> -0.0430 22 H22 -1.3534 -2.9351 -0.9566 H 1 <1> 0.2031 23 H23 0.1887 -1.3307 0.9606 H 1 <1> 0.0862 24 H24 0.4463 -1.2062 -0.8179 H 1 <1> 0.0862 25 H25 -2.4495 -0.9668 -0.3821 H 1 <1> 0.0639 26 H26 -4.8555 2.9547 1.9044 H 1 <1> 0.0902 27 H27 -5.5657 3.9715 -0.2508 H 1 <1> 0.0680 28 H28 -4.2581 3.4743 -2.3236 H 1 <1> 0.0631 29 H29 -2.2701 1.9665 -2.1687 H 1 <1> 0.0686 30 H30 -0.2356 1.0338 2.5222 H 1 <1> 0.0573 31 H31 1.9951 1.9739 3.0795 H 1 <1> 0.0588 32 H32 2.7450 2.6716 -1.0992 H 1 <1> 0.0588 33 H33 0.5146 1.7311 -1.6565 H 1 <1> 0.0573 34 H34 5.5905 3.7935 0.7192 H 1 <1> 0.0472 35 H35 4.8929 2.6108 -0.4307 H 1 <1> 0.0472 36 H36 4.1600 4.2473 -0.2584 H 1 <1> 0.0472 37 H37 3.4421 2.5505 3.3858 H 1 <1> 0.0472 38 H38 5.1473 2.3775 2.8659 H 1 <1> 0.0472 39 H39 4.4144 4.0140 3.0383 H 1 <1> 0.0472 40 H40 0.1366 -4.7543 -0.5629 H 1 <1> 0.0778 41 H41 0.9705 -3.3889 -1.3679 H 1 <1> 0.0778 42 H42 1.1663 -3.6526 0.4033 H 1 <1> 0.0778 43 H43 -2.2518 -2.6729 1.2238 H 1 <1> 0.0778 44 H44 -1.7115 -4.3540 0.9243 H 1 <1> 0.0778 45 H45 -0.6882 -3.2329 1.8942 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 5 ar 11 4 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 11 ar 18 14 17 1 19 17 18 1 20 17 19 1 21 1 20 1 22 1 21 1 23 1 22 1 24 2 23 1 25 2 24 1 26 3 25 1 27 7 26 1 28 8 27 1 29 9 28 1 30 10 29 1 31 12 30 1 32 13 31 1 33 15 32 1 34 16 33 1 35 18 34 1 36 18 35 1 37 18 36 1 38 19 37 1 39 19 38 1 40 19 39 1 41 20 40 1 42 20 41 1 43 20 42 1 44 21 43 1 45 21 44 1 46 21 45 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 19 20 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:36 2004 @MOLECULE 19 20 1 37 38 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -0.7498 3.9918 -1.3695 F 1 <1> -0.2283 2 C2 -0.5895 2.8320 -0.6974 C.ar 1 <1> 0.1137 3 C3 -0.8271 2.7833 0.6814 C.ar 1 <1> -0.0238 4 C4 -0.6609 1.5806 1.3784 C.ar 1 <1> -0.0458 5 C5 -0.2571 0.4265 0.6965 C.ar 1 <1> -0.0070 6 C6 -0.0195 0.4751 -0.6823 C.ar 1 <1> -0.0458 7 C7 -0.1857 1.6779 -1.3793 C.ar 1 <1> -0.0238 8 C8 -0.0813 -0.8450 1.4333 C.2 1 <1> 0.0166 9 C9 -1.1010 -1.7088 1.5316 C.2 1 <1> -0.0254 10 C10 -2.4293 -1.3850 0.8907 C.3 1 <1> -0.0118 11 N11 -3.3415 -2.5267 1.0499 N.4 1 <1> 0.2338 12 C12 -4.7172 -2.0992 0.7575 C.3 1 <1> -0.0430 13 C13 -2.9531 -3.5975 0.1206 C.3 1 <1> -0.0430 14 C14 1.2206 -1.1624 2.0615 C.ar 1 <1> 0.0602 15 N15 2.1677 -1.7868 1.3483 N.ar 1 <1> -0.2828 16 C16 3.3603 -2.0933 1.8769 C.ar 1 <1> 0.0143 17 C17 3.6570 -1.7669 3.2057 C.ar 1 <1> -0.0379 18 C18 2.6884 -1.1141 3.9774 C.ar 1 <1> -0.0516 19 C19 1.4523 -0.8077 3.3959 C.ar 1 <1> -0.0296 20 H20 -1.1398 3.6769 1.2094 H 1 <1> 0.0672 21 H21 -0.8449 1.5430 2.4460 H 1 <1> 0.0653 22 H22 0.2932 -0.4185 -1.2103 H 1 <1> 0.0653 23 H23 -0.0017 1.7156 -2.4469 H 1 <1> 0.0672 24 H24 -0.9717 -2.6444 2.0737 H 1 <1> 0.0642 25 H25 -2.8733 -0.5041 1.3772 H 1 <1> 0.0862 26 H26 -2.2878 -1.1893 -0.1824 H 1 <1> 0.0862 27 H27 -3.2860 -2.8803 1.9922 H 1 <1> 0.2031 28 H28 -5.3928 -2.9588 0.8789 H 1 <1> 0.0778 29 H29 -5.0195 -1.3047 1.4556 H 1 <1> 0.0778 30 H30 -4.7845 -1.7342 -0.2780 H 1 <1> 0.0778 31 H31 -1.9232 -3.9113 0.3461 H 1 <1> 0.0778 32 H32 -3.6248 -4.4603 0.2406 H 1 <1> 0.0778 33 H33 -2.9967 -3.2295 -0.9151 H 1 <1> 0.0778 34 H34 4.1025 -2.5989 1.2698 H 1 <1> 0.0902 35 H35 4.6226 -2.0160 3.6307 H 1 <1> 0.0680 36 H36 2.8923 -0.8501 5.0088 H 1 <1> 0.0631 37 H37 0.6848 -0.3026 3.9711 H 1 <1> 0.0686 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 8 9 2 10 9 10 1 11 10 11 1 12 11 12 1 13 11 13 1 14 8 14 1 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 14 ar 21 3 20 1 22 4 21 1 23 6 22 1 24 7 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 11 27 1 29 12 28 1 30 12 29 1 31 12 30 1 32 13 31 1 33 13 32 1 34 13 33 1 35 16 34 1 36 17 35 1 37 18 36 1 38 19 37 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 19 20 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:36 2004 @MOLECULE 19 20 1 40 41 1 0 0 SMALL GASTEIGER @ATOM 1 C1 5.0733 -1.6051 3.6266 C.3 1 <1> -0.0397 2 C2 3.5019 -1.3426 2.9271 C.ar 1 <1> -0.0504 3 C3 3.2392 -1.7635 1.6180 C.ar 1 <1> -0.0583 4 C4 1.9748 -1.5523 1.0552 C.ar 1 <1> -0.0537 5 C5 0.9731 -0.9203 1.8016 C.ar 1 <1> -0.0166 6 C6 1.2357 -0.4994 3.1108 C.ar 1 <1> -0.0537 7 C7 2.5001 -0.7106 3.6735 C.ar 1 <1> -0.0583 8 C8 -0.3636 -0.6970 1.2067 C.2 1 <1> -0.0042 9 C9 -1.3325 -1.6072 1.3752 C.2 1 <1> -0.0303 10 C10 -2.6962 -1.3794 0.7682 C.3 1 <1> -0.0126 11 N11 -3.5412 -2.5587 1.0051 N.4 1 <1> 0.2338 12 C12 -4.9464 -2.2153 0.7435 C.3 1 <1> -0.0430 13 C13 -3.1273 -3.6465 0.1071 C.3 1 <1> -0.0430 14 C14 -0.6301 0.5315 0.4256 C.ar 1 <1> 0.0078 15 C15 -1.0707 1.6970 1.0640 C.ar 1 <1> 0.0228 16 N16 -1.3125 2.8101 0.3582 N.ar 1 <1> -0.2893 17 C17 -1.1446 2.8528 -0.9705 C.ar 1 <1> 0.0151 18 C18 -0.7062 1.7230 -1.6715 C.ar 1 <1> -0.0361 19 C19 -0.4452 0.5446 -0.9621 C.ar 1 <1> -0.0432 20 H20 5.7138 -2.1107 2.8889 H 1 <1> 0.0278 21 H21 5.5296 -0.6413 3.8962 H 1 <1> 0.0278 22 H22 4.9849 -2.2411 4.5197 H 1 <1> 0.0278 23 H23 4.0148 -2.2529 1.0401 H 1 <1> 0.0620 24 H24 1.7714 -1.8781 0.0415 H 1 <1> 0.0624 25 H25 0.4601 -0.0100 3.6887 H 1 <1> 0.0624 26 H26 2.7035 -0.3848 4.6872 H 1 <1> 0.0620 27 H27 -1.1364 -2.5112 1.9499 H 1 <1> 0.0632 28 H28 -3.1700 -0.5027 1.2338 H 1 <1> 0.0861 29 H29 -2.6003 -1.2222 -0.3162 H 1 <1> 0.0861 30 H30 -3.4364 -2.8687 1.9585 H 1 <1> 0.2031 31 H31 -5.5713 -3.1026 0.9230 H 1 <1> 0.0778 32 H32 -5.2674 -1.4086 1.4189 H 1 <1> 0.0778 33 H33 -5.0666 -1.8984 -0.3029 H 1 <1> 0.0778 34 H34 -2.0755 -3.8971 0.3092 H 1 <1> 0.0778 35 H35 -3.7482 -4.5368 0.2853 H 1 <1> 0.0778 36 H36 -3.2240 -3.3254 -0.9405 H 1 <1> 0.0778 37 H37 -1.2174 1.6990 2.1380 H 1 <1> 0.0916 38 H38 -1.3503 3.7714 -1.5081 H 1 <1> 0.0909 39 H39 -0.5710 1.7601 -2.7464 H 1 <1> 0.0687 40 H40 -0.1048 -0.3449 -1.4798 H 1 <1> 0.0644 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 8 9 2 10 9 10 1 11 10 11 1 12 11 12 1 13 11 13 1 14 8 14 1 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 14 ar 21 1 20 1 22 1 21 1 23 1 22 1 24 3 23 1 25 4 24 1 26 6 25 1 27 7 26 1 28 9 27 1 29 10 28 1 30 10 29 1 31 11 30 1 32 12 31 1 33 12 32 1 34 12 33 1 35 13 34 1 36 13 35 1 37 13 36 1 38 15 37 1 39 17 38 1 40 18 39 1 41 19 40 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 17 18 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:36 2004 @MOLECULE 17 18 1 27 28 1 0 0 SMALL GASTEIGER @ATOM 1 O1 0.9089 -1.5696 -1.5364 O.3 1 <1> -0.2762 2 C2 2.1587 -1.1346 -1.1013 C.ar 1 <1> 0.0905 3 C3 2.2723 -0.1211 -0.1423 C.ar 1 <1> 0.0468 4 C4 3.5374 0.3024 0.2822 C.ar 1 <1> -0.0412 5 C5 4.6889 -0.2877 -0.2523 C.ar 1 <1> -0.0539 6 C6 4.5753 -1.3012 -1.2114 C.ar 1 <1> -0.0527 7 C7 3.3102 -1.7247 -1.6359 C.ar 1 <1> -0.0276 8 C8 1.0382 0.4850 0.4057 C.2 1 <1> 0.1212 9 C9 -0.1637 0.0661 -0.0132 C.2 1 <1> 0.1908 10 C10 -0.2596 -1.0069 -1.0281 C.2 1 <1> 0.2980 11 O11 -1.3498 -1.3943 -1.4150 O.2 1 <1> -0.2986 12 C12 -1.3946 0.6754 0.5380 C.2 1 <1> 0.3044 13 O13 -1.3158 1.6045 1.3248 O.2 1 <1> -0.2937 14 O14 -2.6047 0.2033 0.1702 O.3 1 <1> -0.3021 15 C15 -3.7649 0.8045 0.7510 C.3 1 <1> 0.0528 16 C16 -5.0183 0.1502 0.1770 C.3 1 <1> -0.0426 17 O17 1.1251 1.4783 1.3452 O.3 1 <1> -0.3632 18 H18 3.6253 1.0872 1.0248 H 1 <1> 0.0665 19 H19 5.6685 0.0401 0.0764 H 1 <1> 0.0656 20 H20 5.4669 -1.7581 -1.6254 H 1 <1> 0.0656 21 H21 3.2223 -2.5095 -2.3785 H 1 <1> 0.0678 22 H22 -3.7545 0.6585 1.8412 H 1 <1> 0.0542 23 H23 -3.7851 1.8790 0.5167 H 1 <1> 0.0542 24 H24 -5.9054 0.6181 0.6287 H 1 <1> 0.0250 25 H25 -5.0521 0.2961 -0.9127 H 1 <1> 0.0250 26 H26 -5.0215 -0.9244 0.4118 H 1 <1> 0.0250 27 H27 2.0411 1.6524 1.5274 H 1 <1> 0.1986 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 3 8 1 9 8 9 2 10 9 10 1 11 10 1 1 12 10 11 2 13 9 12 1 14 12 13 2 15 12 14 1 16 14 15 1 17 15 16 1 18 8 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 15 22 1 24 15 23 1 25 16 24 1 26 16 25 1 27 16 26 1 28 17 27 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 23 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:37 2004 @MOLECULE 22 23 1 39 40 1 0 0 SMALL GASTEIGER @ATOM 1 C1 0.5914 2.4099 2.0347 C.3 1 <1> -0.0193 2 C2 0.5559 1.0562 0.9421 C.ar 1 <1> 0.0600 3 N3 1.6431 0.2914 0.7726 N.ar 1 <1> -0.2765 4 C4 1.6367 -0.7555 -0.0638 C.ar 1 <1> 0.1721 5 C5 0.4693 -1.0564 -0.7756 C.ar 1 <1> 0.1467 6 N6 -0.6208 -0.2949 -0.6098 N.ar 1 <1> -0.2464 7 C7 -0.6089 0.7509 0.2279 C.ar 1 <1> 0.1457 8 N8 -1.7696 1.5438 0.3902 N.pl3 1 <1> -0.2769 9 C9 -3.0131 0.9291 0.6690 C.ar 1 <1> 0.0443 10 C10 -3.7508 1.3198 1.7929 C.ar 1 <1> -0.0261 11 C11 -4.9812 0.7116 2.0688 C.ar 1 <1> 0.0245 12 C12 -5.4739 -0.2875 1.2208 C.ar 1 <1> -0.0541 13 C13 -4.7363 -0.6783 0.0969 C.ar 1 <1> -0.0744 14 C14 -3.5059 -0.0700 -0.1790 C.ar 1 <1> -0.0505 15 N15 -5.7200 1.1029 3.1943 N.pl3 1 <1> -0.3489 16 N16 0.4409 -2.1472 -1.6559 N.pl3 1 <1> -0.3230 17 C17 2.8508 -1.5847 -0.2334 C.2 1 <1> 0.3145 18 O18 2.7970 -2.6283 -0.8822 O.2 1 <1> -0.2944 19 N19 3.9999 -1.2016 0.3158 N.pl3 1 <1> -0.1565 20 C20 5.1017 -1.9915 0.2083 C.cat 1 <1> 0.3332 21 N21 5.0178 -3.1628 -0.3945 N.pl3 1 <1> -0.2499 22 N22 6.2900 -1.5746 0.7219 N.pl3 1 <1> -0.2499 23 H23 -0.3927 2.9013 2.0281 H 1 <1> 0.0306 24 H24 0.8116 2.0628 3.0550 H 1 <1> 0.0306 25 H25 1.3549 3.1328 1.7116 H 1 <1> 0.0306 26 H26 -1.7092 2.5685 0.3054 H 1 <1> 0.1971 27 H27 -3.3693 2.0933 2.4495 H 1 <1> 0.0571 28 H28 -6.4266 -0.7585 1.4345 H 1 <1> 0.0547 29 H29 -5.1178 -1.4519 -0.5597 H 1 <1> 0.0526 30 H30 -2.9348 -0.3726 -1.0492 H 1 <1> 0.0550 31 H31 -5.3576 1.8379 3.8182 H 1 <1> 0.1657 32 H32 -6.6252 0.6553 3.3972 H 1 <1> 0.1657 33 H33 -0.4198 -2.3655 -2.1779 H 1 <1> 0.1743 34 H34 1.2807 -2.7303 -1.7807 H 1 <1> 0.1743 35 H35 4.0553 -0.3066 0.8226 H 1 <1> 0.2569 36 H36 5.8523 -3.7610 -0.4759 H 1 <1> 0.2401 37 H37 4.1178 -3.4785 -0.7835 H 1 <1> 0.2401 38 H38 6.3555 -0.6606 1.1923 H 1 <1> 0.2401 39 H39 7.1245 -2.1728 0.6405 H 1 <1> 0.2401 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 9 ar 16 11 15 1 17 5 16 1 18 4 17 1 19 17 18 2 20 17 19 1 21 19 20 1 22 20 21 1 23 20 22 1 24 1 23 1 25 1 24 1 26 1 25 1 27 8 26 1 28 10 27 1 29 12 28 1 30 13 29 1 31 14 30 1 32 15 31 1 33 15 32 1 34 16 33 1 35 16 34 1 36 19 35 1 37 21 36 1 38 21 37 1 39 22 38 1 40 22 39 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 28 30 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:37 2004 @MOLECULE 28 30 1 57 59 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -4.1044 -0.1205 3.3108 N.pl3 1 <1> -0.2290 2 N2 -4.4257 -0.8187 4.5404 N.2 1 <1> -0.2218 3 C3 -5.5348 -0.2916 5.0247 C.2 1 <1> 0.0226 4 C4 -5.9599 0.7802 4.0968 C.2 1 <1> -0.0255 5 C5 -5.0617 0.8230 3.1033 C.2 1 <1> 0.0327 6 C6 -2.9485 -0.3856 2.4422 C.3 1 <1> 0.0902 7 C7 -1.7543 0.4409 2.9172 C.3 1 <1> -0.0074 8 N8 -0.5112 -0.1584 2.4109 N.4 1 <1> 0.2371 9 C9 -0.2946 0.2686 1.0211 C.3 1 <1> -0.0281 10 C10 0.9852 -0.3562 0.4353 C.3 1 <1> 0.0305 11 C11 2.2094 -0.0554 1.3199 C.3 1 <1> 0.1705 12 C12 1.9283 -0.3992 2.7944 C.3 1 <1> 0.0305 13 C13 0.6093 0.2284 3.2810 C.3 1 <1> -0.0281 14 N14 3.3734 -0.8148 0.8408 N.am 1 <1> -0.2252 15 C15 4.6021 -0.1533 0.6064 C.ar 1 <1> 0.0582 16 C16 5.5586 -0.0717 1.6254 C.ar 1 <1> -0.0408 17 C17 6.7743 0.5827 1.3935 C.ar 1 <1> -0.0671 18 C18 7.0334 1.1557 0.1427 C.ar 1 <1> -0.0694 19 C19 6.0768 1.0741 -0.8763 C.ar 1 <1> -0.0671 20 C20 4.8612 0.4196 -0.6444 C.ar 1 <1> -0.0408 21 C21 3.2715 -2.1237 0.6276 C.2 1 <1> 0.2140 22 O22 3.5040 -2.9153 1.5399 O.2 1 <1> -0.3309 23 C23 2.8705 -2.6379 -0.7343 C.3 1 <1> 0.0276 24 C24 4.0175 -3.4495 -1.3296 C.3 1 <1> -0.0550 25 C25 2.5913 1.4000 1.1937 C.2 1 <1> 0.2862 26 O26 3.0876 1.9849 2.1424 O.2 1 <1> -0.2933 27 O27 2.3834 2.0541 0.0312 O.3 1 <1> -0.3042 28 C28 2.8621 3.3971 -0.0784 C.3 1 <1> 0.0454 29 H29 -6.0439 -0.5907 5.9397 H 1 <1> 0.0872 30 H30 -6.8383 1.4153 4.2018 H 1 <1> 0.0655 31 H31 -5.0935 1.5090 2.2582 H 1 <1> 0.0793 32 H32 -2.6841 -1.4523 2.4883 H 1 <1> 0.0620 33 H33 -3.1876 -0.1030 1.4064 H 1 <1> 0.0620 34 H34 -1.8359 1.4687 2.5339 H 1 <1> 0.0838 35 H35 -1.7221 0.4521 4.0166 H 1 <1> 0.0838 36 H36 -0.5889 -1.1630 2.4366 H 1 <1> 0.2034 37 H37 -1.1491 -0.0480 0.4051 H 1 <1> 0.0816 38 H38 -0.1934 1.3634 0.9876 H 1 <1> 0.0816 39 H39 0.8622 -1.4474 0.3712 H 1 <1> 0.0356 40 H40 1.1691 0.0600 -0.5661 H 1 <1> 0.0356 41 H41 1.8539 -1.4910 2.9053 H 1 <1> 0.0356 42 H42 2.7468 -0.0136 3.4200 H 1 <1> 0.0356 43 H43 0.3938 -0.1183 4.3024 H 1 <1> 0.0816 44 H44 0.6988 1.3246 3.2681 H 1 <1> 0.0816 45 H45 5.3579 -0.5152 2.5940 H 1 <1> 0.0600 46 H46 7.5150 0.6457 2.1824 H 1 <1> 0.0576 47 H47 7.9747 1.6625 -0.0368 H 1 <1> 0.0575 48 H48 6.2774 1.5177 -1.8448 H 1 <1> 0.0576 49 H49 4.1205 0.3564 -1.4334 H 1 <1> 0.0600 50 H50 1.9861 -3.2855 -0.6429 H 1 <1> 0.0381 51 H51 2.6488 -1.7923 -1.4019 H 1 <1> 0.0381 52 H52 3.7173 -3.8201 -2.3208 H 1 <1> 0.0236 53 H53 4.9089 -2.8144 -1.4395 H 1 <1> 0.0236 54 H54 4.2462 -4.3077 -0.6806 H 1 <1> 0.0236 55 H55 2.6154 3.7848 -1.0778 H 1 <1> 0.0510 56 H56 2.3796 4.0304 0.6805 H 1 <1> 0.0510 57 H57 3.9538 3.4182 0.0545 H 1 <1> 0.0510 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 1 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 8 1 15 11 14 1 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 15 ar 23 14 21 1 24 21 22 2 25 21 23 1 26 23 24 1 27 11 25 1 28 25 26 2 29 25 27 1 30 27 28 1 31 3 29 1 32 4 30 1 33 5 31 1 34 6 32 1 35 6 33 1 36 7 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 9 38 1 41 10 39 1 42 10 40 1 43 12 41 1 44 12 42 1 45 13 43 1 46 13 44 1 47 16 45 1 48 17 46 1 49 18 47 1 50 19 48 1 51 20 49 1 52 23 50 1 53 23 51 1 54 24 52 1 55 24 53 1 56 24 54 1 57 28 55 1 58 28 56 1 59 28 57 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 29 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:37 2004 @MOLECULE 26 29 1 44 47 1 0 0 SMALL GASTEIGER @ATOM 1 N1 2.1707 1.6012 -0.8981 N.pl3 1 <1> -0.2764 2 C2 1.7468 0.6787 0.0068 C.2 1 <1> 0.1252 3 N3 2.7776 0.0206 0.5037 N.2 1 <1> -0.2783 4 C4 3.9554 0.5050 -0.0777 C.ar 1 <1> 0.0686 5 C5 3.5810 1.5135 -0.9736 C.ar 1 <1> 0.0834 6 C6 4.5578 2.1915 -1.7126 C.ar 1 <1> -0.0225 7 C7 5.9092 1.8609 -1.5557 C.ar 1 <1> -0.0252 8 C8 6.2836 0.8523 -0.6598 C.ar 1 <1> 0.0703 9 C9 5.3068 0.1744 0.0792 C.ar 1 <1> -0.0075 10 O10 7.6060 0.5288 -0.5063 O.3 1 <1> -0.3628 11 C11 8.5683 1.2534 -1.2770 C.3 1 <1> 0.0316 12 C12 0.3051 0.4413 0.3880 C.3 1 <1> 0.1433 13 O13 0.2336 0.0482 1.7610 O.3 1 <1> -0.3810 14 C14 -0.2782 -0.6652 -0.4896 C.3 1 <1> 0.1433 15 O15 -0.1679 -0.2905 -1.8653 O.3 1 <1> -0.3810 16 C16 -1.7324 -0.8715 -0.1392 C.2 1 <1> 0.1252 17 N17 -2.7758 -0.2470 -0.7483 N.pl3 1 <1> -0.2764 18 C18 -3.9673 -0.7059 -0.1384 C.ar 1 <1> 0.0834 19 C19 -3.5723 -1.6193 0.8462 C.ar 1 <1> 0.0686 20 N20 -2.1744 -1.6841 0.8025 N.2 1 <1> -0.2783 21 C21 -4.5360 -2.2571 1.6365 C.ar 1 <1> -0.0075 22 C22 -5.8947 -1.9814 1.4421 C.ar 1 <1> 0.0703 23 C23 -6.2898 -1.0680 0.4575 C.ar 1 <1> -0.0252 24 C24 -5.3261 -0.4302 -0.3328 C.ar 1 <1> -0.0225 25 O25 -6.8378 -2.6056 2.2155 O.3 1 <1> -0.3628 26 C26 -8.2135 -2.2977 1.9757 C.3 1 <1> 0.0316 27 H27 1.5727 2.2475 -1.4324 H 1 <1> 0.1966 28 H28 4.2678 2.9724 -2.4063 H 1 <1> 0.0685 29 H29 6.6656 2.3858 -2.1279 H 1 <1> 0.0682 30 H30 5.5968 -0.6065 0.7729 H 1 <1> 0.0697 31 H31 9.5742 0.8765 -1.0400 H 1 <1> 0.0490 32 H32 8.3753 1.1086 -2.3502 H 1 <1> 0.0490 33 H33 8.5191 2.3237 -1.0282 H 1 <1> 0.0490 34 H34 -0.2787 1.3604 0.2318 H 1 <1> 0.0706 35 H35 0.5977 0.7404 2.3003 H 1 <1> 0.2105 36 H36 0.2641 -1.6060 -0.3141 H 1 <1> 0.0706 37 H37 -0.5322 -0.9826 -2.4045 H 1 <1> 0.2105 38 H38 -2.7104 0.4370 -1.5156 H 1 <1> 0.1966 39 H39 -4.2301 -2.9644 2.3989 H 1 <1> 0.0697 40 H40 -7.3419 -0.8546 0.3070 H 1 <1> 0.0682 41 H41 -5.6320 0.2771 -1.0952 H 1 <1> 0.0685 42 H42 -8.8369 -2.8763 2.6733 H 1 <1> 0.0490 43 H43 -8.3922 -1.2250 2.1411 H 1 <1> 0.0490 44 H44 -8.4843 -2.5684 0.9445 H 1 <1> 0.0490 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 ar 5 5 1 1 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 4 ar 11 8 10 1 12 10 11 1 13 2 12 1 14 12 13 1 15 12 14 1 16 14 15 1 17 14 16 1 18 16 17 1 19 17 18 1 20 18 19 ar 21 19 20 1 22 20 16 2 23 19 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 18 ar 28 22 25 1 29 25 26 1 30 1 27 1 31 6 28 1 32 7 29 1 33 9 30 1 34 11 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 13 35 1 39 14 36 1 40 15 37 1 41 17 38 1 42 21 39 1 43 23 40 1 44 24 41 1 45 26 42 1 46 26 43 1 47 26 44 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 25 26 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:37 2004 @MOLECULE 25 26 1 48 49 1 0 0 SMALL GASTEIGER @ATOM 1 BR1 1.3893 3.9745 -2.8248 Br 1 <1> -0.0286 2 C2 2.1036 2.6668 -1.6459 C.ar 1 <1> 0.0603 3 C3 1.2476 1.7758 -0.9874 C.ar 1 <1> 0.1007 4 C4 1.7739 0.8123 -0.1188 C.ar 1 <1> 0.1024 5 C5 3.1561 0.7397 0.0915 C.ar 1 <1> 0.1129 6 C6 4.0121 1.6307 -0.5669 C.ar 1 <1> 0.0603 7 C7 3.4858 2.5942 -1.4356 C.ar 1 <1> -0.0185 8 BR8 5.8879 1.5322 -0.2815 Br 1 <1> -0.0286 9 O9 3.6711 -0.2032 0.9416 O.3 1 <1> -0.2752 10 C10 4.5728 -1.0777 0.4468 C.2 1 <1> 0.2445 11 O11 4.9319 -0.9912 -0.7160 O.2 1 <1> -0.3020 12 C12 5.1369 -2.1627 1.3325 C.3 1 <1> 0.0315 13 C13 0.8691 -0.1297 0.5773 C.2 1 <1> 0.2310 14 O14 1.3278 -0.9519 1.3687 O.2 1 <1> -0.3334 15 N15 -0.4402 -0.0870 0.3470 N.am 1 <1> -0.2901 16 C16 -1.3436 -0.9929 1.0708 C.3 1 <1> 0.0690 17 C17 -2.7770 -0.7758 0.5879 C.3 1 <1> -0.0007 18 N18 -3.6614 -0.3490 1.6818 N.4 1 <1> 0.2386 19 C19 -5.0202 -0.6508 1.2090 C.3 1 <1> -0.0314 20 C20 -4.9086 -1.9602 0.4060 C.3 1 <1> -0.0074 21 C21 -3.4099 -2.0821 0.0736 C.3 1 <1> -0.0030 22 C22 -3.5049 1.0862 1.9582 C.3 1 <1> -0.0345 23 C23 -3.0439 1.2792 3.4001 C.3 1 <1> -0.0245 24 O24 -0.1050 1.8468 -1.1932 O.3 1 <1> -0.3600 25 C25 -0.5966 2.8507 -2.0850 C.3 1 <1> 0.0319 26 H26 4.1486 3.2841 -1.9454 H 1 <1> 0.0692 27 H27 5.8485 -2.7665 0.7502 H 1 <1> 0.0389 28 H28 5.6639 -1.7132 2.1870 H 1 <1> 0.0389 29 H29 4.3258 -2.8129 1.6920 H 1 <1> 0.0389 30 H30 -0.8100 0.5614 -0.3185 H 1 <1> 0.1789 31 H31 -1.0574 -2.0374 0.8782 H 1 <1> 0.0570 32 H32 -1.2959 -0.7838 2.1496 H 1 <1> 0.0570 33 H33 -2.7747 -0.0286 -0.2193 H 1 <1> 0.0871 34 H34 -3.4559 -0.8591 2.5265 H 1 <1> 0.2037 35 H35 -5.7044 -0.7929 2.0585 H 1 <1> 0.0814 36 H36 -5.3926 0.1539 0.5580 H 1 <1> 0.0814 37 H37 -5.2338 -2.8214 1.0080 H 1 <1> 0.0319 38 H38 -5.4985 -1.9064 -0.5209 H 1 <1> 0.0319 39 H39 -2.9627 -2.9446 0.5894 H 1 <1> 0.0322 40 H40 -3.2551 -2.1726 -1.0116 H 1 <1> 0.0322 41 H41 -2.7507 1.5161 1.2827 H 1 <1> 0.0812 42 H42 -4.4678 1.5998 1.8206 H 1 <1> 0.0812 43 H43 -2.9293 2.3551 3.5985 H 1 <1> 0.0281 44 H44 -3.7923 0.8652 4.0918 H 1 <1> 0.0281 45 H45 -2.0751 0.7815 3.5540 H 1 <1> 0.0281 46 H46 -1.6926 2.7749 -2.1404 H 1 <1> 0.0491 47 H47 -0.3251 3.8493 -1.7121 H 1 <1> 0.0491 48 H48 -0.1758 2.6984 -3.0898 H 1 <1> 0.0491 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 5 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 4 13 1 14 13 14 2 15 13 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 20 21 1 22 21 17 1 23 18 22 1 24 22 23 1 25 3 24 1 26 24 25 1 27 7 26 1 28 12 27 1 29 12 28 1 30 12 29 1 31 15 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 18 34 1 36 19 35 1 37 19 36 1 38 20 37 1 39 20 38 1 40 21 39 1 41 21 40 1 42 22 41 1 43 22 42 1 44 23 43 1 45 23 44 1 46 23 45 1 47 25 46 1 48 25 47 1 49 25 48 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 20 21 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:37 2004 @MOLECULE 20 21 1 34 35 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.8360 0.4612 0.7911 N.am 1 <1> -0.2894 2 C2 0.5962 0.1726 0.9542 C.3 1 <1> 0.0774 3 C3 1.2274 1.2251 1.8646 C.3 1 <1> -0.0011 4 C4 2.7230 1.0220 1.9071 C.ar 1 <1> -0.0450 5 C5 3.3057 0.3322 2.9770 C.ar 1 <1> -0.0585 6 C6 4.6924 0.1439 3.0164 C.ar 1 <1> -0.0615 7 C7 5.4965 0.6456 1.9860 C.ar 1 <1> -0.0617 8 C8 4.9139 1.3354 0.9161 C.ar 1 <1> -0.0615 9 C9 3.5271 1.5236 0.8767 C.ar 1 <1> -0.0585 10 C10 0.7670 -1.1947 1.5717 C.2 1 <1> 0.0683 11 O11 0.1731 -1.4787 2.5989 O.co2 1 <1> -0.5441 12 O12 1.5588 -2.0828 1.0002 O.co2 1 <1> -0.5441 13 C13 -1.3454 0.6329 -0.4254 C.2 1 <1> 0.2231 14 O14 -0.6814 0.3371 -1.4176 O.2 1 <1> -0.3348 15 C15 -2.7112 1.1801 -0.5852 C.ar 1 <1> 0.0387 16 C16 -3.2142 2.0913 0.3510 C.ar 1 <1> -0.0476 17 C17 -4.5062 2.6089 0.1998 C.ar 1 <1> -0.0600 18 C18 -5.2952 2.2152 -0.8876 C.ar 1 <1> -0.0608 19 C19 -4.7922 1.3040 -1.8239 C.ar 1 <1> -0.0600 20 C20 -3.5002 0.7864 -1.6727 C.ar 1 <1> -0.0476 21 H21 -1.4272 0.5284 1.5948 H 1 <1> 0.1790 22 H22 1.0930 0.1813 -0.0271 H 1 <1> 0.0598 23 H23 1.0157 2.2314 1.4741 H 1 <1> 0.0337 24 H24 0.8256 1.1261 2.8837 H 1 <1> 0.0337 25 H25 2.6831 -0.0561 3.7749 H 1 <1> 0.0620 26 H26 5.1435 -0.3904 3.8447 H 1 <1> 0.0618 27 H27 6.5702 0.4999 2.0166 H 1 <1> 0.0618 28 H28 5.5365 1.7238 0.1182 H 1 <1> 0.0618 29 H29 3.0760 2.0577 0.0483 H 1 <1> 0.0620 30 H30 -2.6033 2.3961 1.1930 H 1 <1> 0.0631 31 H31 -4.8957 3.3145 0.9247 H 1 <1> 0.0623 32 H32 -6.2956 2.6159 -1.0046 H 1 <1> 0.0623 33 H33 -5.4031 0.9992 -2.6659 H 1 <1> 0.0623 34 H34 -3.1107 0.0808 -2.3976 H 1 <1> 0.0631 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 4 ar 10 2 10 1 11 10 11 1 12 10 12 1 13 1 13 1 14 13 14 2 15 13 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 20 15 ar 22 1 21 1 23 2 22 1 24 3 23 1 25 3 24 1 26 5 25 1 27 6 26 1 28 7 27 1 29 8 28 1 30 9 29 1 31 16 30 1 32 17 31 1 33 18 32 1 34 19 33 1 35 20 34 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 29 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:37 2004 @MOLECULE 26 29 1 44 47 1 0 0 SMALL GASTEIGER @ATOM 1 N1 2.1707 1.6012 -0.8981 N.pl3 1 <1> -0.2764 2 C2 1.7468 0.6787 0.0068 C.2 1 <1> 0.1252 3 N3 2.7776 0.0206 0.5037 N.2 1 <1> -0.2783 4 C4 3.9554 0.5050 -0.0777 C.ar 1 <1> 0.0686 5 C5 3.5810 1.5135 -0.9736 C.ar 1 <1> 0.0834 6 C6 4.5578 2.1915 -1.7126 C.ar 1 <1> -0.0225 7 C7 5.9092 1.8609 -1.5557 C.ar 1 <1> -0.0252 8 C8 6.2836 0.8523 -0.6598 C.ar 1 <1> 0.0703 9 C9 5.3068 0.1744 0.0792 C.ar 1 <1> -0.0075 10 O10 7.6060 0.5288 -0.5063 O.3 1 <1> -0.3628 11 C11 8.5683 1.2534 -1.2770 C.3 1 <1> 0.0316 12 C12 0.3051 0.4413 0.3880 C.3 1 <1> 0.1433 13 O13 0.2336 0.0482 1.7610 O.3 1 <1> -0.3810 14 C14 -0.2782 -0.6652 -0.4896 C.3 1 <1> 0.1433 15 O15 -0.1679 -0.2905 -1.8653 O.3 1 <1> -0.3810 16 C16 -1.7324 -0.8715 -0.1392 C.2 1 <1> 0.1252 17 N17 -2.7758 -0.2470 -0.7483 N.pl3 1 <1> -0.2764 18 C18 -3.9673 -0.7059 -0.1384 C.ar 1 <1> 0.0834 19 C19 -3.5723 -1.6193 0.8462 C.ar 1 <1> 0.0686 20 N20 -2.1744 -1.6841 0.8025 N.2 1 <1> -0.2783 21 C21 -4.5360 -2.2571 1.6365 C.ar 1 <1> -0.0075 22 C22 -5.8947 -1.9814 1.4421 C.ar 1 <1> 0.0703 23 C23 -6.2898 -1.0680 0.4575 C.ar 1 <1> -0.0252 24 C24 -5.3261 -0.4302 -0.3328 C.ar 1 <1> -0.0225 25 O25 -6.8378 -2.6056 2.2155 O.3 1 <1> -0.3628 26 C26 -8.2135 -2.2977 1.9757 C.3 1 <1> 0.0316 27 H27 1.5727 2.2475 -1.4324 H 1 <1> 0.1966 28 H28 4.2678 2.9724 -2.4063 H 1 <1> 0.0685 29 H29 6.6656 2.3858 -2.1279 H 1 <1> 0.0682 30 H30 5.5968 -0.6065 0.7729 H 1 <1> 0.0697 31 H31 9.5742 0.8765 -1.0400 H 1 <1> 0.0490 32 H32 8.3753 1.1086 -2.3502 H 1 <1> 0.0490 33 H33 8.5191 2.3237 -1.0282 H 1 <1> 0.0490 34 H34 -0.2787 1.3604 0.2318 H 1 <1> 0.0706 35 H35 0.5977 0.7404 2.3003 H 1 <1> 0.2105 36 H36 0.2641 -1.6060 -0.3141 H 1 <1> 0.0706 37 H37 -0.5322 -0.9826 -2.4045 H 1 <1> 0.2105 38 H38 -2.7104 0.4370 -1.5156 H 1 <1> 0.1966 39 H39 -4.2301 -2.9644 2.3989 H 1 <1> 0.0697 40 H40 -7.3419 -0.8546 0.3070 H 1 <1> 0.0682 41 H41 -5.6320 0.2771 -1.0952 H 1 <1> 0.0685 42 H42 -8.8369 -2.8763 2.6733 H 1 <1> 0.0490 43 H43 -8.3922 -1.2250 2.1411 H 1 <1> 0.0490 44 H44 -8.4843 -2.5684 0.9445 H 1 <1> 0.0490 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 ar 5 5 1 1 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 4 ar 11 8 10 1 12 10 11 1 13 2 12 1 14 12 13 1 15 12 14 1 16 14 15 1 17 14 16 1 18 16 17 1 19 17 18 1 20 18 19 ar 21 19 20 1 22 20 16 2 23 19 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 18 ar 28 22 25 1 29 25 26 1 30 1 27 1 31 6 28 1 32 7 29 1 33 9 30 1 34 11 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 13 35 1 39 14 36 1 40 15 37 1 41 17 38 1 42 21 39 1 43 23 40 1 44 24 41 1 45 26 42 1 46 26 43 1 47 26 44 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 24 27 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:37 2004 @MOLECULE 24 27 1 36 39 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -1.7809 1.0657 1.3132 S.o2 1 <1> 0.0560 2 O2 -2.2723 2.3389 0.8862 O.2 1 <1> -0.2023 3 O3 -1.9976 0.9181 2.7189 O.2 1 <1> -0.2023 4 N4 -2.6274 -0.2036 0.4560 N.am 1 <1> -0.1627 5 C5 -3.9661 -0.0711 0.6562 C.2 1 <1> 0.0501 6 C6 -4.4343 -1.1804 1.2441 C.2 1 <1> 0.0074 7 C7 -3.2696 -2.0766 1.4198 C.2 1 <1> -0.0399 8 C8 -2.2176 -1.4148 0.9193 C.2 1 <1> 0.0438 9 C9 -5.8343 -1.4544 1.6384 C.2 1 <1> 0.0728 10 O10 -6.1253 -2.5215 2.1533 O.co2 1 <1> -0.5403 11 O11 -6.7680 -0.5443 1.4328 O.co2 1 <1> -0.5403 12 C12 0.0203 0.9519 0.9550 C.ar 1 <1> 0.1156 13 C13 0.5349 1.4980 -0.2269 C.ar 1 <1> -0.0258 14 C14 1.9054 1.4114 -0.4994 C.ar 1 <1> -0.0297 15 C15 2.7613 0.7787 0.4100 C.ar 1 <1> -0.0096 16 C16 2.2467 0.2325 1.5919 C.ar 1 <1> -0.0483 17 C17 0.8762 0.3191 1.8644 C.ar 1 <1> -0.0293 18 C18 4.1476 0.8202 -0.1065 C.ar 1 <1> -0.0097 19 C19 4.1586 1.4802 -1.3415 C.ar 1 <1> -0.0317 20 C20 5.3632 1.6475 -2.0351 C.ar 1 <1> -0.0545 21 C21 6.5567 1.1549 -1.4940 C.ar 1 <1> -0.0583 22 C22 6.5457 0.4950 -0.2593 C.ar 1 <1> -0.0580 23 C23 5.3412 0.3277 0.4342 C.ar 1 <1> -0.0503 24 C24 2.7415 1.8922 -1.6612 C.3 1 <1> 0.0009 25 H25 -4.5624 0.7980 0.3824 H 1 <1> 0.0816 26 H26 -3.2680 -3.0705 1.8648 H 1 <1> 0.0591 27 H27 -1.1950 -1.7881 0.8883 H 1 <1> 0.0814 28 H28 -0.1278 1.9879 -0.9311 H 1 <1> 0.0660 29 H29 2.9094 -0.2575 2.2960 H 1 <1> 0.0642 30 H30 0.4778 -0.1038 2.7795 H 1 <1> 0.0657 31 H31 5.3717 2.1585 -2.9911 H 1 <1> 0.0638 32 H32 7.4894 1.2844 -2.0310 H 1 <1> 0.0635 33 H33 7.4699 0.1136 0.1597 H 1 <1> 0.0635 34 H34 5.3328 -0.1833 1.3901 H 1 <1> 0.0641 35 H35 2.6640 2.9859 -1.7493 H 1 <1> 0.0367 36 H36 2.3974 1.4157 -2.5910 H 1 <1> 0.0367 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 1 5 5 6 2 6 6 7 1 7 7 8 2 8 8 4 1 9 6 9 1 10 9 10 1 11 9 11 1 12 1 12 1 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 12 ar 19 15 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 18 ar 26 19 24 1 27 24 14 1 28 5 25 1 29 7 26 1 30 8 27 1 31 13 28 1 32 16 29 1 33 17 30 1 34 20 31 1 35 21 32 1 36 22 33 1 37 23 34 1 38 24 35 1 39 24 36 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 45 47 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:37 2004 @MOLECULE 45 47 1 74 76 1 0 0 SMALL GASTEIGER @ATOM 1 N1 3.6303 -0.8838 -4.4184 N.pl3 1 <1> -0.3053 2 C2 4.5484 -2.0159 -4.2272 C.3 1 <1> 0.0906 3 C3 3.6296 -3.2497 -4.1560 C.3 1 <1> 0.1335 4 N4 2.3371 -2.6412 -3.8092 N.pl3 1 <1> -0.2993 5 C5 2.4723 -1.2881 -3.8309 C.2 1 <1> 0.1705 6 N6 1.5755 -0.4563 -3.3347 N.2 1 <1> -0.2644 7 C7 1.7354 1.0047 -3.3653 C.3 1 <1> 0.1574 8 O8 3.0362 1.3626 -2.8913 O.3 1 <1> -0.3494 9 C9 3.2628 2.7700 -3.0052 C.3 1 <1> 0.1108 10 C10 2.2724 3.5783 -2.1466 C.3 1 <1> 0.1196 11 C11 0.8190 3.1985 -2.4861 C.3 1 <1> 0.1083 12 C12 0.6227 1.6719 -2.5356 C.3 1 <1> 0.1072 13 N13 -0.6922 1.3530 -3.1105 N.am 1 <1> -0.2897 14 C14 -1.6185 0.7595 -2.3631 C.2 1 <1> 0.1990 15 O15 -1.3692 0.4621 -1.1959 O.2 1 <1> -0.3383 16 C16 -2.9762 0.4509 -2.9474 C.3 1 <1> 0.0680 17 C17 -3.8403 -0.2377 -1.8920 C.3 1 <1> -0.0146 18 N18 -3.3616 -1.6124 -1.6875 N.4 1 <1> 0.2212 19 C19 -5.2931 -0.2692 -2.3646 C.3 1 <1> -0.0044 20 C20 -6.1983 -0.6739 -1.2020 C.3 1 <1> -0.0076 21 C21 -7.6595 -0.5891 -1.6408 C.3 1 <1> -0.0352 22 N22 -8.5292 -1.0061 -0.5314 N.4 1 <1> 0.2185 23 O23 0.4725 3.7575 -3.7558 O.3 1 <1> -0.3870 24 O24 2.5184 3.3070 -0.7643 O.3 1 <1> -0.2951 25 C25 2.6212 4.3561 0.0790 C.2 1 <1> 0.3320 26 O26 2.4648 5.4918 -0.3383 O.2 1 <1> -0.2948 27 N27 2.8931 4.1517 1.3648 N.am 1 <1> -0.2838 28 C28 4.6973 3.1012 -2.5961 C.3 1 <1> 0.0728 29 O29 4.9293 4.5022 -2.7637 O.3 1 <1> -0.3924 30 C30 4.3442 -4.5078 -3.7240 C.2 1 <1> 0.2216 31 N31 5.6703 -4.6011 -3.6856 N.am 1 <1> -0.2840 32 C32 6.5823 -3.5084 -4.0532 C.3 1 <1> 0.0570 33 C33 5.9017 -2.3878 -4.8611 C.3 1 <1> 0.0988 34 O34 5.6851 -2.8390 -6.2007 O.3 1 <1> -0.3876 35 C35 6.2601 -5.8748 -3.2488 C.3 1 <1> 0.0180 36 O36 3.6734 -5.4847 -3.3946 O.2 1 <1> -0.3359 37 H37 4.8287 -1.9001 -3.1823 H 1 <1> 0.0592 38 H38 3.4865 -3.4519 -5.2155 H 1 <1> 0.0674 39 H39 1.6334 1.2812 -4.4126 H 1 <1> 0.0815 40 H40 3.1853 3.0749 -4.0467 H 1 <1> 0.0644 41 H41 2.4182 4.6397 -2.3363 H 1 <1> 0.0627 42 H42 0.1551 3.6195 -1.7339 H 1 <1> 0.0642 43 H43 0.6166 1.2649 -1.5266 H 1 <1> 0.0618 44 H44 -3.7756 0.3120 -0.9553 H 1 <1> 0.0856 45 H45 6.5458 -1.5110 -4.8695 H 1 <1> 0.0636 46 H46 3.8207 0.0119 -4.8900 H 1 <1> 0.1690 47 H47 1.4723 -3.1546 -3.5866 H 1 <1> 0.1695 48 H48 -0.8902 1.5823 -4.0635 H 1 <1> 0.1792 49 H49 -3.4694 1.3837 -3.2580 H 1 <1> 0.0430 50 H50 -2.8665 -0.2210 -3.8114 H 1 <1> 0.0430 51 H51 -3.9362 -2.0597 -0.9905 H 1 <1> 0.1997 52 H52 -3.4275 -2.1311 -2.5493 H 1 <1> 0.1997 53 H53 -2.4063 -1.5995 -1.3663 H 1 <1> 0.1997 54 H54 -5.5921 0.7286 -2.7179 H 1 <1> 0.0322 55 H55 -5.4056 -1.0036 -3.1757 H 1 <1> 0.0322 56 H56 -5.9769 -1.7080 -0.8993 H 1 <1> 0.0319 57 H57 -6.0416 0.0072 -0.3526 H 1 <1> 0.0319 58 H58 -7.9066 0.4466 -1.9169 H 1 <1> 0.0813 59 H59 -7.8309 -1.2568 -2.4979 H 1 <1> 0.0813 60 H60 -9.4907 -0.9475 -0.8283 H 1 <1> 0.1994 61 H61 -8.3232 -1.9581 -0.2723 H 1 <1> 0.1994 62 H62 -8.3925 -0.3972 0.2601 H 1 <1> 0.1994 63 H63 0.5944 4.6991 -3.7228 H 1 <1> 0.2100 64 H64 2.9692 4.9289 1.9894 H 1 <1> 0.1816 65 H65 3.0214 3.2208 1.7069 H 1 <1> 0.1816 66 H66 4.8540 2.8383 -1.5396 H 1 <1> 0.0584 67 H67 5.4038 2.5451 -3.2298 H 1 <1> 0.0584 68 H68 5.8224 4.7006 -2.5077 H 1 <1> 0.2095 69 H69 6.9904 -3.0622 -3.1344 H 1 <1> 0.0543 70 H70 7.3988 -3.9182 -4.6658 H 1 <1> 0.0543 71 H71 6.5214 -3.0676 -6.5891 H 1 <1> 0.2100 72 H72 5.4511 -6.5816 -3.0121 H 1 <1> 0.0480 73 H73 6.8801 -6.2966 -4.0535 H 1 <1> 0.0480 74 H74 6.8716 -5.7158 -2.3484 H 1 <1> 0.0480 @BOND 1 1 2 1 2 2 37 1 3 2 3 1 4 3 38 1 5 3 4 1 6 4 5 1 7 5 1 1 8 5 6 2 9 6 7 1 10 7 39 1 11 7 8 1 12 8 9 1 13 9 40 1 14 9 10 1 15 10 41 1 16 10 11 1 17 11 42 1 18 11 12 1 19 12 43 1 20 12 7 1 21 12 13 1 22 13 14 1 23 14 15 2 24 14 16 1 25 16 17 1 26 17 44 1 27 17 18 1 28 17 19 1 29 19 20 1 30 20 21 1 31 21 22 1 32 11 23 1 33 10 24 1 34 24 25 1 35 25 26 2 36 25 27 1 37 9 28 1 38 28 29 1 39 3 30 1 40 30 31 1 41 31 32 1 42 32 33 1 43 33 45 1 44 33 2 1 45 33 34 1 46 31 35 1 47 30 36 2 48 1 46 1 49 4 47 1 50 13 48 1 51 16 49 1 52 16 50 1 53 18 51 1 54 18 52 1 55 18 53 1 56 19 54 1 57 19 55 1 58 20 56 1 59 20 57 1 60 21 58 1 61 21 59 1 62 22 60 1 63 22 61 1 64 22 62 1 65 23 63 1 66 27 64 1 67 27 65 1 68 28 66 1 69 28 67 1 70 29 68 1 71 32 69 1 72 32 70 1 73 34 71 1 74 35 72 1 75 35 73 1 76 35 74 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 23 24 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:37 2004 @MOLECULE 23 24 1 49 50 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -3.4580 -2.6416 0.8451 N.4 1 <1> 0.2386 2 C2 -3.0268 -1.3690 1.4414 C.3 1 <1> -0.0007 3 C3 -4.1772 -0.9834 2.3899 C.3 1 <1> -0.0030 4 C4 -5.4314 -1.6457 1.7899 C.3 1 <1> -0.0074 5 C5 -4.8998 -2.4793 0.6092 C.3 1 <1> -0.0314 6 C6 -1.7017 -1.5140 2.1883 C.3 1 <1> 0.0691 7 N7 -0.7184 -0.5757 1.6282 N.am 1 <1> -0.2896 8 C8 0.5286 -0.5647 2.0905 C.2 1 <1> 0.2333 9 O9 0.9316 -1.4892 2.7947 O.2 1 <1> -0.3327 10 C10 1.4314 0.5598 1.7577 C.ar 1 <1> 0.1057 11 C11 2.8185 0.3951 1.8509 C.ar 1 <1> 0.0913 12 C12 3.6725 1.4589 1.5361 C.ar 1 <1> -0.0061 13 C13 3.1393 2.6874 1.1281 C.ar 1 <1> -0.0400 14 C14 1.7521 2.8521 1.0349 C.ar 1 <1> -0.0195 15 C15 0.8982 1.7883 1.3497 C.ar 1 <1> 0.0914 16 O16 -0.4593 1.9495 1.2585 O.3 1 <1> -0.3588 17 C17 -0.9593 3.2392 0.8955 C.3 1 <1> 0.0324 18 C18 5.1686 1.2812 1.6366 C.3 1 <1> -0.0237 19 C19 5.7177 0.8194 0.2898 C.3 1 <1> -0.0603 20 O20 3.3403 -0.8071 2.2502 O.3 1 <1> -0.3705 21 C21 -2.7433 -2.9047 -0.4122 C.3 1 <1> -0.0345 22 C22 -2.1269 -4.2999 -0.3646 C.3 1 <1> -0.0245 23 H23 -2.8559 -0.6066 0.6843 H 1 <1> 0.0871 24 H24 -3.2836 -3.4084 1.4757 H 1 <1> 0.2037 25 H25 -3.9964 -1.3708 3.4034 H 1 <1> 0.0322 26 H26 -4.3086 0.1082 2.4235 H 1 <1> 0.0322 27 H27 -5.9218 -2.3008 2.5249 H 1 <1> 0.0319 28 H28 -6.1429 -0.8887 1.4285 H 1 <1> 0.0319 29 H29 -5.3852 -3.4660 0.5807 H 1 <1> 0.0814 30 H30 -5.0638 -1.9531 -0.3427 H 1 <1> 0.0814 31 H31 -1.8470 -1.2834 3.2540 H 1 <1> 0.0570 32 H32 -1.3200 -2.5394 2.0751 H 1 <1> 0.0570 33 H33 -0.9871 0.0543 0.8996 H 1 <1> 0.1790 34 H34 3.8005 3.5111 0.8844 H 1 <1> 0.0699 35 H35 1.3392 3.8033 0.7190 H 1 <1> 0.0719 36 H36 -2.0583 3.2021 0.8665 H 1 <1> 0.0492 37 H37 -0.6457 3.9861 1.6396 H 1 <1> 0.0492 38 H38 -0.5841 3.5205 -0.0995 H 1 <1> 0.0492 39 H39 5.6407 2.2379 1.9044 H 1 <1> 0.0322 40 H40 5.4038 0.5213 2.3964 H 1 <1> 0.0322 41 H41 6.8073 0.6925 0.3718 H 1 <1> 0.0234 42 H42 5.2650 -0.1434 0.0104 H 1 <1> 0.0234 43 H43 5.5020 1.5732 -0.4816 H 1 <1> 0.0234 44 H44 2.6279 -1.4116 2.4224 H 1 <1> 0.1957 45 H45 -3.4450 -2.8542 -1.2578 H 1 <1> 0.0812 46 H46 -1.9402 -2.1651 -0.5466 H 1 <1> 0.0812 47 H47 -1.5944 -4.4886 -1.3085 H 1 <1> 0.0281 48 H48 -1.4124 -4.3661 0.4691 H 1 <1> 0.0281 49 H49 -2.9172 -5.0551 -0.2421 H 1 <1> 0.0281 @BOND 1 1 2 1 2 2 23 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 1 1 7 2 6 1 8 6 7 1 9 7 8 1 10 8 9 2 11 8 10 1 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 10 ar 18 15 16 1 19 16 17 1 20 12 18 1 21 18 19 1 22 11 20 1 23 1 21 1 24 21 22 1 25 1 24 1 26 3 25 1 27 3 26 1 28 4 27 1 29 4 28 1 30 5 29 1 31 5 30 1 32 6 31 1 33 6 32 1 34 7 33 1 35 13 34 1 36 14 35 1 37 17 36 1 38 17 37 1 39 17 38 1 40 18 39 1 41 18 40 1 42 19 41 1 43 19 42 1 44 19 43 1 45 20 44 1 46 21 45 1 47 21 46 1 48 22 47 1 49 22 48 1 50 22 49 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 24 25 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:37 2004 @MOLECULE 24 25 1 49 50 1 0 0 SMALL GASTEIGER @ATOM 1 BR1 0.3580 4.4522 -1.8622 Br 1 <1> -0.0265 2 C2 1.2492 3.2277 -0.7148 C.ar 1 <1> 0.0626 3 C3 0.5116 2.2839 0.0099 C.ar 1 <1> 0.1039 4 C4 1.1683 1.3817 0.8554 C.ar 1 <1> 0.1044 5 C5 2.5624 1.4232 0.9761 C.ar 1 <1> 0.0890 6 C6 3.3000 2.3671 0.2514 C.ar 1 <1> -0.0073 7 C7 2.6433 3.2693 -0.5941 C.ar 1 <1> -0.0273 8 C8 4.8037 2.4119 0.3816 C.3 1 <1> -0.0244 9 C9 5.4339 1.5337 -0.6955 C.3 1 <1> -0.0604 10 O10 3.2050 0.5403 1.8035 O.3 1 <1> -0.3715 11 C11 0.3886 0.3839 1.6215 C.2 1 <1> 0.2324 12 O12 0.8663 -0.1233 2.6352 O.2 1 <1> -0.3330 13 N13 -0.8286 0.0357 1.2140 N.am 1 <1> -0.2898 14 C14 -1.9081 -0.1466 2.1951 C.3 1 <1> 0.0691 15 C15 -3.1806 -0.5911 1.4755 C.3 1 <1> -0.0007 16 N16 -3.6971 -1.8574 2.0147 N.4 1 <1> 0.2386 17 C17 -5.1068 -1.8979 1.5999 C.3 1 <1> -0.0314 18 C18 -5.6133 -0.4456 1.6771 C.3 1 <1> -0.0074 19 C19 -4.3326 0.4096 1.6830 C.3 1 <1> -0.0030 20 C20 -2.9540 -3.0043 1.4731 C.3 1 <1> -0.0345 21 C21 -2.3846 -3.8303 2.6229 C.3 1 <1> -0.0245 22 O22 -0.8527 2.2432 -0.1082 O.3 1 <1> -0.3587 23 C23 -1.4788 3.1826 -0.9860 C.3 1 <1> 0.0322 24 H24 -2.9089 -0.6810 0.4258 H 1 <1> 0.0871 25 H25 3.2143 4.0001 -1.1553 H 1 <1> 0.0699 26 H26 5.1588 3.4448 0.2515 H 1 <1> 0.0320 27 H27 5.1040 2.0338 1.3699 H 1 <1> 0.0320 28 H28 6.5285 1.5719 -0.5936 H 1 <1> 0.0234 29 H29 5.0991 0.4930 -0.5743 H 1 <1> 0.0234 30 H30 5.1539 1.9040 -1.6927 H 1 <1> 0.0234 31 H31 2.5604 -0.0241 2.2140 H 1 <1> 0.1953 32 H32 -1.0095 -0.1021 0.2402 H 1 <1> 0.1790 33 H33 -1.6230 -0.9193 2.9241 H 1 <1> 0.0570 34 H34 -2.1055 0.8033 2.7133 H 1 <1> 0.0570 35 H35 -3.6201 -1.8752 3.0196 H 1 <1> 0.2037 36 H36 -5.1976 -2.2689 0.5684 H 1 <1> 0.0814 37 H37 -5.6936 -2.5329 2.2799 H 1 <1> 0.0814 38 H38 -6.2309 -0.1959 0.8018 H 1 <1> 0.0319 39 H39 -6.1858 -0.2758 2.6008 H 1 <1> 0.0319 40 H40 -4.3463 1.1419 0.8624 H 1 <1> 0.0322 41 H41 -4.2114 0.9275 2.6458 H 1 <1> 0.0322 42 H42 -3.6282 -3.6386 0.8789 H 1 <1> 0.0812 43 H43 -2.1239 -2.6481 0.8454 H 1 <1> 0.0812 44 H44 -1.8305 -4.6858 2.2092 H 1 <1> 0.0281 45 H45 -1.6978 -3.2150 3.2226 H 1 <1> 0.0281 46 H46 -3.2021 -4.2054 3.2561 H 1 <1> 0.0281 47 H47 -2.5665 3.0197 -0.9680 H 1 <1> 0.0491 48 H48 -1.2648 4.2085 -0.6519 H 1 <1> 0.0491 49 H49 -1.1120 3.0384 -2.0130 H 1 <1> 0.0491 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 5 10 1 11 4 11 1 12 11 12 2 13 11 13 1 14 13 14 1 15 14 15 1 16 15 24 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 15 1 22 16 20 1 23 20 21 1 24 3 22 1 25 22 23 1 26 7 25 1 27 8 26 1 28 8 27 1 29 9 28 1 30 9 29 1 31 9 30 1 32 10 31 1 33 13 32 1 34 14 33 1 35 14 34 1 36 16 35 1 37 17 36 1 38 17 37 1 39 18 38 1 40 18 39 1 41 19 40 1 42 19 41 1 43 20 42 1 44 20 43 1 45 21 44 1 46 21 45 1 47 21 46 1 48 23 47 1 49 23 48 1 50 23 49 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 21 22 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:37 2004 @MOLECULE 21 22 1 34 35 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.5179 -0.5743 1.2799 N.am 1 <1> -0.2894 2 C2 0.8618 -0.5751 0.7726 C.3 1 <1> 0.0774 3 C3 1.6234 -1.7575 1.3698 C.3 1 <1> -0.0011 4 C4 2.9858 -1.8555 0.7263 C.ar 1 <1> -0.0450 5 C5 3.1193 -2.4208 -0.5475 C.ar 1 <1> -0.0585 6 C6 4.3826 -2.5116 -1.1442 C.ar 1 <1> -0.0615 7 C7 5.5123 -2.0371 -0.4670 C.ar 1 <1> -0.0617 8 C8 5.3788 -1.4718 0.8068 C.ar 1 <1> -0.0615 9 C9 4.1156 -1.3809 1.4035 C.ar 1 <1> -0.0585 10 C10 1.5436 0.7134 1.1664 C.2 1 <1> 0.0683 11 O11 1.5931 1.0434 2.3399 O.co2 1 <1> -0.5441 12 O12 2.0860 1.4827 0.2410 O.co2 1 <1> -0.5441 13 C13 -1.5338 -0.7702 0.4441 C.2 1 <1> 0.2231 14 O14 -1.3199 -1.1549 -0.7044 O.2 1 <1> -0.3348 15 C15 -2.9217 -0.5252 0.8960 C.ar 1 <1> 0.0387 16 C16 -3.1815 0.4597 1.8565 C.ar 1 <1> -0.0476 17 C17 -4.4943 0.6914 2.2840 C.ar 1 <1> -0.0600 18 C18 -5.5473 -0.0617 1.7511 C.ar 1 <1> -0.0608 19 C19 -5.2875 -1.0465 0.7906 C.ar 1 <1> -0.0600 20 C20 -3.9747 -1.2783 0.3631 C.ar 1 <1> -0.0476 21 H21 0.8494 -0.6621 -0.3118 H 1 <1> 0.0598 22 H22 -0.6926 -0.4265 2.2534 H 1 <1> 0.1790 23 H23 1.7508 -1.6106 2.4524 H 1 <1> 0.0337 24 H24 1.0722 -2.6903 1.1802 H 1 <1> 0.0337 25 H25 2.2446 -2.7882 -1.0718 H 1 <1> 0.0620 26 H26 4.4860 -2.9493 -2.1305 H 1 <1> 0.0618 27 H27 6.4904 -2.1074 -0.9290 H 1 <1> 0.0618 28 H28 6.2536 -1.1045 1.3311 H 1 <1> 0.0618 29 H29 4.0122 -0.9431 2.3898 H 1 <1> 0.0620 30 H30 -2.3662 1.0428 2.2691 H 1 <1> 0.0631 31 H31 -4.6955 1.4540 3.0277 H 1 <1> 0.0623 32 H32 -6.5638 0.1177 2.0822 H 1 <1> 0.0623 33 H33 -6.1028 -1.6296 0.3779 H 1 <1> 0.0623 34 H34 -3.7735 -2.0409 -0.3805 H 1 <1> 0.0631 @BOND 1 1 2 1 2 2 21 1 3 2 3 1 4 3 4 1 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 4 ar 11 2 10 1 12 10 11 1 13 10 12 1 14 1 13 1 15 13 14 2 16 13 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 15 ar 23 1 22 1 24 3 23 1 25 3 24 1 26 5 25 1 27 6 26 1 28 7 27 1 29 8 28 1 30 9 29 1 31 16 30 1 32 17 31 1 33 18 32 1 34 19 33 1 35 20 34 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 32 36 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:37 2004 @MOLECULE 32 36 1 70 74 1 0 0 SMALL GASTEIGER @ATOM 1 N1 3.5458 -0.5236 -2.4134 N.pl3 1 <1> -0.2906 2 C2 4.4234 -1.5856 -2.7362 C.ar 1 <1> 0.0539 3 C3 5.5036 -1.5134 -1.8485 C.ar 1 <1> -0.0046 4 C4 5.2272 -0.3508 -0.9753 C.2 1 <1> -0.0292 5 C5 4.0606 0.1783 -1.3685 C.2 1 <1> 0.0223 6 C6 3.2078 1.3446 -0.9296 C.3 1 <1> -0.0158 7 C7 3.1605 1.6490 0.5798 C.3 1 <1> -0.0491 8 C8 4.2466 2.6406 1.0341 C.3 1 <1> -0.0528 9 C9 5.5348 1.9619 1.5367 C.3 1 <1> -0.0528 10 C10 6.4745 1.4522 0.4283 C.3 1 <1> -0.0496 11 C11 6.2453 -0.0334 0.0937 C.3 1 <1> -0.0292 12 C12 6.5417 -2.4491 -1.9316 C.ar 1 <1> -0.0605 13 C13 6.4996 -3.4569 -2.9025 C.ar 1 <1> -0.0689 14 C14 5.4195 -3.5290 -3.7902 C.ar 1 <1> -0.0673 15 C15 4.3814 -2.5934 -3.7070 C.ar 1 <1> -0.0417 16 C16 2.2795 -0.2264 -3.0984 C.3 1 <1> 0.0373 17 C17 1.1195 -0.8328 -2.3101 C.3 1 <1> 0.0087 18 C18 -0.1935 -0.5531 -3.0398 C.3 1 <1> -0.0298 19 N19 -1.2690 -1.3541 -2.4377 N.4 1 <1> 0.2380 20 C20 -2.4310 -1.3700 -3.3381 C.3 1 <1> -0.0121 21 C21 -3.5855 -2.1775 -2.7180 C.3 1 <1> 0.0644 22 N22 -3.9125 -1.7487 -1.3505 N.pl3 1 <1> -0.3035 23 C23 -2.7540 -1.5961 -0.4585 C.3 1 <1> 0.0644 24 C24 -1.6138 -0.8003 -1.1204 C.3 1 <1> -0.0121 25 C25 -5.2394 -1.5019 -0.9257 C.ar 1 <1> 0.0693 26 C26 -5.8033 -0.2315 -1.0935 C.ar 1 <1> 0.0830 27 C27 -7.1163 0.0126 -0.6732 C.ar 1 <1> -0.0360 28 C28 -7.8653 -1.0136 -0.0852 C.ar 1 <1> -0.0624 29 C29 -7.3014 -2.2840 0.0826 C.ar 1 <1> -0.0624 30 C30 -5.9885 -2.5282 -0.3377 C.ar 1 <1> -0.0372 31 O31 -5.0704 0.7727 -1.6690 O.3 1 <1> -0.3653 32 C32 -5.6808 2.0592 -1.7996 C.3 1 <1> 0.0305 33 H33 3.5885 2.2486 -1.4273 H 1 <1> 0.0309 34 H34 2.1740 1.1474 -1.2496 H 1 <1> 0.0309 35 H35 2.1806 2.0846 0.8246 H 1 <1> 0.0267 36 H36 3.3038 0.7113 1.1367 H 1 <1> 0.0267 37 H37 4.5155 3.2847 0.1840 H 1 <1> 0.0265 38 H38 3.8459 3.2521 1.8560 H 1 <1> 0.0265 39 H39 6.0986 2.6883 2.1403 H 1 <1> 0.0265 40 H40 5.2542 1.0972 2.1560 H 1 <1> 0.0265 41 H41 6.3020 2.0387 -0.4861 H 1 <1> 0.0268 42 H42 7.5169 1.5709 0.7589 H 1 <1> 0.0268 43 H43 7.2039 -0.4560 -0.2416 H 1 <1> 0.0306 44 H44 5.9133 -0.5393 1.0122 H 1 <1> 0.0306 45 H45 7.3780 -2.3933 -1.2442 H 1 <1> 0.0581 46 H46 7.3034 -4.1814 -2.9669 H 1 <1> 0.0575 47 H47 5.3870 -4.3093 -4.5420 H 1 <1> 0.0576 48 H48 3.5450 -2.6493 -4.3943 H 1 <1> 0.0599 49 H49 2.1362 0.8624 -3.1617 H 1 <1> 0.0535 50 H50 2.2903 -0.6626 -4.1081 H 1 <1> 0.0535 51 H51 1.2548 -1.9211 -2.2252 H 1 <1> 0.0338 52 H52 1.0731 -0.3814 -1.3081 H 1 <1> 0.0338 53 H53 -0.4504 0.5127 -2.9500 H 1 <1> 0.0815 54 H54 -0.0965 -0.8274 -4.1006 H 1 <1> 0.0815 55 H55 -0.9466 -2.2993 -2.3012 H 1 <1> 0.2035 56 H56 -2.7765 -0.3402 -3.5112 H 1 <1> 0.0834 57 H57 -2.1498 -1.8369 -4.2935 H 1 <1> 0.0834 58 H58 -4.4847 -2.0506 -3.3387 H 1 <1> 0.0562 59 H59 -3.3009 -3.2394 -2.6829 H 1 <1> 0.0562 60 H60 -3.0657 -1.0596 0.4498 H 1 <1> 0.0562 61 H61 -2.3693 -2.5917 -0.1926 H 1 <1> 0.0562 62 H62 -1.9289 0.2450 -1.2547 H 1 <1> 0.0834 63 H63 -0.7200 -0.8434 -0.4807 H 1 <1> 0.0834 64 H64 -7.5529 0.9962 -0.8031 H 1 <1> 0.0625 65 H65 -8.8819 -0.8246 0.2402 H 1 <1> 0.0603 66 H66 -7.8814 -3.0786 0.5380 H 1 <1> 0.0603 67 H67 -5.5519 -3.5119 -0.2079 H 1 <1> 0.0625 68 H68 -4.9674 2.7473 -2.2766 H 1 <1> 0.0489 69 H69 -6.5812 1.9852 -2.4270 H 1 <1> 0.0489 70 H70 -5.9467 2.4508 -0.8067 H 1 <1> 0.0489 @BOND 1 1 2 1 2 2 3 ar 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 4 1 13 3 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 2 ar 18 1 16 1 19 16 17 1 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 19 1 28 22 25 1 29 25 26 ar 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 25 ar 35 26 31 1 36 31 32 1 37 6 33 1 38 6 34 1 39 7 35 1 40 7 36 1 41 8 37 1 42 8 38 1 43 9 39 1 44 9 40 1 45 10 41 1 46 10 42 1 47 11 43 1 48 11 44 1 49 12 45 1 50 13 46 1 51 14 47 1 52 15 48 1 53 16 49 1 54 16 50 1 55 17 51 1 56 17 52 1 57 18 53 1 58 18 54 1 59 19 55 1 60 20 56 1 61 20 57 1 62 21 58 1 63 21 59 1 64 23 60 1 65 23 61 1 66 24 62 1 67 24 63 1 68 27 64 1 69 28 65 1 70 29 66 1 71 30 67 1 72 32 68 1 73 32 69 1 74 32 70 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 25 28 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:37 2004 @MOLECULE 25 28 1 48 51 1 0 0 SMALL GASTEIGER @ATOM 1 F1 6.0792 -3.6520 -3.1083 F 1 <1> -0.2330 2 C2 5.1193 -2.8274 -2.6380 C.ar 1 <1> 0.1058 3 C3 5.4419 -1.8430 -1.6962 C.ar 1 <1> -0.0231 4 C4 4.4465 -0.9879 -1.2085 C.ar 1 <1> 0.0082 5 C5 3.1284 -1.1172 -1.6625 C.ar 1 <1> 0.0596 6 N6 2.3605 -0.1299 -1.0007 N.pl3 1 <1> -0.2885 7 C7 3.1686 0.5824 -0.1705 C.2 1 <1> 0.0335 8 C8 4.4280 0.1300 -0.2388 C.2 1 <1> 0.0176 9 C9 5.5357 0.7442 0.5835 C.3 1 <1> -0.0086 10 N10 5.2099 2.0858 1.0881 N.4 1 <1> 0.2300 11 C11 3.8935 2.0899 1.7424 C.3 1 <1> -0.0293 12 C12 2.7876 1.7312 0.7324 C.3 1 <1> 0.0248 13 C13 0.9185 0.0906 -1.1818 C.3 1 <1> 0.0330 14 C14 0.1396 -0.8718 -0.2864 C.3 1 <1> -0.0313 15 C15 -1.3594 -0.6503 -0.4831 C.3 1 <1> -0.0468 16 C16 -2.1382 -1.6028 0.4230 C.3 1 <1> -0.0259 17 C17 -3.6196 -1.3955 0.2165 C.ar 1 <1> -0.0421 18 C18 -4.3045 -0.4373 0.9733 C.ar 1 <1> -0.0510 19 C19 -5.6780 -0.2450 0.7818 C.ar 1 <1> -0.0241 20 C20 -6.3665 -1.0110 -0.1665 C.ar 1 <1> 0.1137 21 C21 -5.6816 -1.9691 -0.9233 C.ar 1 <1> -0.0241 22 C22 -4.3081 -2.1614 -0.7319 C.ar 1 <1> -0.0510 23 F23 -7.6909 -0.8256 -0.3511 F 1 <1> -0.2282 24 C24 2.8059 -2.1016 -2.6042 C.ar 1 <1> -0.0342 25 C25 3.8013 -2.9567 -3.0919 C.ar 1 <1> -0.0302 26 H26 6.4624 -1.7429 -1.3446 H 1 <1> 0.0634 27 H27 5.7369 0.0966 1.4496 H 1 <1> 0.0860 28 H28 6.4378 0.8272 -0.0404 H 1 <1> 0.0860 29 H29 5.9040 2.3700 1.7615 H 1 <1> 0.2016 30 H30 5.1887 2.7384 0.3202 H 1 <1> 0.2016 31 H31 3.8829 1.3469 2.5534 H 1 <1> 0.0816 32 H32 3.6871 3.0911 2.1484 H 1 <1> 0.0816 33 H33 1.8793 1.4449 1.2829 H 1 <1> 0.0362 34 H34 2.5824 2.6076 0.1002 H 1 <1> 0.0362 35 H35 0.6612 1.1231 -0.9033 H 1 <1> 0.0534 36 H36 0.6415 -0.0952 -2.2300 H 1 <1> 0.0534 37 H37 0.3841 -1.9104 -0.5536 H 1 <1> 0.0286 38 H38 0.3914 -0.6866 0.7682 H 1 <1> 0.0286 39 H39 -1.6212 0.3851 -0.2199 H 1 <1> 0.0269 40 H40 -1.6321 -0.8517 -1.5295 H 1 <1> 0.0269 41 H41 -1.8863 -2.6441 0.1738 H 1 <1> 0.0317 42 H42 -1.8937 -1.3994 1.4760 H 1 <1> 0.0317 43 H43 -3.7714 0.1557 1.7076 H 1 <1> 0.0649 44 H44 -6.2083 0.4969 1.3677 H 1 <1> 0.0672 45 H45 -6.2147 -2.5621 -1.6576 H 1 <1> 0.0672 46 H46 -3.7778 -2.9032 -1.3180 H 1 <1> 0.0649 47 H47 1.7854 -2.2017 -2.9558 H 1 <1> 0.0627 48 H48 3.5515 -3.7190 -3.8210 H 1 <1> 0.0629 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 1 6 6 7 1 7 7 8 2 8 8 4 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 7 1 14 6 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 17 ar 25 20 23 1 26 5 24 ar 27 24 25 ar 28 25 2 ar 29 3 26 1 30 9 27 1 31 9 28 1 32 10 29 1 33 10 30 1 34 11 31 1 35 11 32 1 36 12 33 1 37 12 34 1 38 13 35 1 39 13 36 1 40 14 37 1 41 14 38 1 42 15 39 1 43 15 40 1 44 16 41 1 45 16 42 1 46 18 43 1 47 19 44 1 48 21 45 1 49 22 46 1 50 24 47 1 51 25 48 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 31 35 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:37 2004 @MOLECULE 31 35 1 50 54 1 0 0 SMALL GASTEIGER @ATOM 1 S1 3.7167 -3.7381 -2.1400 S.o2 1 <1> 0.0253 2 O2 4.9283 -4.3423 -2.6002 O.2 1 <1> -0.1995 3 O3 3.9102 -3.2288 -0.8179 O.2 1 <1> -0.1995 4 N4 3.2752 -2.4267 -3.2115 N.am 1 <1> -0.1876 5 C5 2.1869 -1.5830 -2.8859 C.ar 1 <1> 0.0777 6 C6 1.7527 -0.6162 -3.8007 C.ar 1 <1> -0.0093 7 C7 0.6759 0.2186 -3.4787 C.ar 1 <1> 0.0833 8 C8 0.0334 0.0866 -2.2418 C.ar 1 <1> 0.0758 9 C9 0.4676 -0.8801 -1.3270 C.ar 1 <1> -0.0366 10 C10 1.5444 -1.7149 -1.6491 C.ar 1 <1> -0.0355 11 N11 -1.0549 0.9304 -1.9163 N.pl3 1 <1> -0.2872 12 C12 -1.4402 1.0987 -0.5652 C.ar 1 <1> 0.0844 13 C13 -2.4188 0.2738 0.0021 C.ar 1 <1> 0.0398 14 C14 -2.7755 0.4684 1.3419 C.ar 1 <1> 0.0657 15 N15 -2.1913 1.4282 2.0720 N.ar 1 <1> -0.2743 16 C16 -1.2519 2.2329 1.5567 C.ar 1 <1> 0.0634 17 C17 -0.8483 2.0924 0.2235 C.ar 1 <1> 0.0375 18 C18 0.1342 2.9393 -0.3034 C.ar 1 <1> -0.0437 19 C19 0.7131 3.9265 0.5030 C.ar 1 <1> -0.0568 20 C20 0.3095 4.0670 1.8362 C.ar 1 <1> -0.0535 21 C21 -0.6730 3.2201 2.3630 C.ar 1 <1> -0.0285 22 C22 -3.7515 -0.3438 1.9315 C.ar 1 <1> 0.0004 23 C23 -4.3708 -1.3507 1.1814 C.ar 1 <1> 0.0987 24 C24 -4.0141 -1.5454 -0.1583 C.ar 1 <1> 0.0955 25 C25 -3.0381 -0.7331 -0.7479 C.ar 1 <1> -0.0149 26 O26 -4.7612 -2.5813 -0.6539 O.3 1 <1> -0.3355 27 C27 -5.8483 -2.7501 0.2597 C.3 1 <1> 0.1364 28 O28 -5.3360 -2.2677 1.5046 O.3 1 <1> -0.3348 29 O29 0.2510 1.1646 -4.3738 O.3 1 <1> -0.3672 30 C30 0.9160 1.2398 -5.6376 C.3 1 <1> 0.0298 31 C31 2.3947 -4.9742 -2.1228 C.3 1 <1> 0.0794 32 H32 3.7920 -2.2736 -4.0538 H 1 <1> 0.2305 33 H33 2.2503 -0.5140 -4.7583 H 1 <1> 0.0627 34 H34 -0.0299 -0.9823 -0.3693 H 1 <1> 0.0603 35 H35 1.8806 -2.4634 -0.9408 H 1 <1> 0.0604 36 H36 -1.5666 1.4221 -2.6628 H 1 <1> 0.1937 37 H37 0.4467 2.8306 -1.3357 H 1 <1> 0.0649 38 H38 1.4739 4.5821 0.0951 H 1 <1> 0.0635 39 H39 0.7577 4.8315 2.4605 H 1 <1> 0.0642 40 H40 -0.9855 3.3288 3.3953 H 1 <1> 0.0700 41 H41 -4.0277 -0.1931 2.9688 H 1 <1> 0.0723 42 H42 -2.7619 -0.8838 -1.7852 H 1 <1> 0.0672 43 H43 -6.7208 -2.1552 -0.0482 H 1 <1> 0.0797 44 H44 -6.1296 -3.8097 0.3496 H 1 <1> 0.0797 45 H45 0.4600 2.0430 -6.2350 H 1 <1> 0.0488 46 H46 1.9820 1.4660 -5.4877 H 1 <1> 0.0488 47 H47 0.8070 0.2869 -6.1761 H 1 <1> 0.0488 48 H48 2.2524 -5.3606 -3.1428 H 1 <1> 0.0519 49 H49 2.6689 -5.8075 -1.4592 H 1 <1> 0.0519 50 H50 1.4560 -4.5148 -1.7797 H 1 <1> 0.0519 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 5 ar 11 8 11 1 12 11 12 1 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 12 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 16 ar 24 14 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 13 ar 29 24 26 1 30 26 27 1 31 27 28 1 32 28 23 1 33 7 29 1 34 29 30 1 35 1 31 1 36 4 32 1 37 6 33 1 38 9 34 1 39 10 35 1 40 11 36 1 41 18 37 1 42 19 38 1 43 20 39 1 44 21 40 1 45 22 41 1 46 25 42 1 47 27 43 1 48 27 44 1 49 30 45 1 50 30 46 1 51 30 47 1 52 31 48 1 53 31 49 1 54 31 50 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 18 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:37 2004 @MOLECULE 18 19 1 26 27 1 0 0 SMALL GASTEIGER @ATOM 1 O1 0.7628 2.0781 1.9094 O.3 1 <1> -0.3648 2 C2 0.8868 1.1113 0.9467 C.ar 1 <1> 0.1262 3 C3 -0.2552 0.4895 0.4279 C.ar 1 <1> 0.1056 4 C4 -0.1285 -0.4985 -0.5559 C.ar 1 <1> 0.1037 5 C5 1.1402 -0.8646 -1.0209 C.ar 1 <1> 0.1039 6 C6 2.2822 -0.2427 -0.5022 C.ar 1 <1> 0.0298 7 C7 2.1555 0.7452 0.4816 C.ar 1 <1> 0.1161 8 O8 3.2731 1.3538 0.9893 O.3 1 <1> -0.3653 9 C9 3.6506 -0.6376 -1.0038 C.3 1 <1> -0.0272 10 O10 1.2642 -1.8314 -1.9837 O.3 1 <1> -0.3662 11 C11 -1.3209 -1.1701 -1.1195 C.2 1 <1> 0.2256 12 C12 -2.6515 -0.7665 -0.6124 C.2 1 <1> 0.1826 13 C13 -2.7811 0.1782 0.3290 C.2 1 <1> 0.1826 14 C14 -1.6042 0.8640 0.9079 C.2 1 <1> 0.2256 15 O15 -1.7446 1.7286 1.7714 O.2 1 <1> -0.3275 16 O16 -4.0342 0.5177 0.7665 O.3 1 <1> -0.3529 17 O17 -3.7732 -1.3710 -1.1157 O.3 1 <1> -0.3529 18 O18 -1.2093 -2.0381 -1.9838 O.2 1 <1> -0.3275 19 H19 -0.1582 2.2016 2.1069 H 1 <1> 0.1972 20 H20 4.0423 0.9896 0.5672 H 1 <1> 0.1972 21 H21 3.5396 -1.4217 -1.7673 H 1 <1> 0.0297 22 H22 4.1506 0.2325 -1.4541 H 1 <1> 0.0297 23 H23 4.2559 -1.0296 -0.1732 H 1 <1> 0.0297 24 H24 0.3992 -2.1444 -2.2209 H 1 <1> 0.1972 25 H25 -4.6764 -0.0067 0.3027 H 1 <1> 0.2009 26 H26 -3.5134 -2.0112 -1.7678 H 1 <1> 0.2009 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 1 9 6 9 1 10 5 10 1 11 4 11 1 12 11 12 1 13 12 13 2 14 13 14 1 15 14 3 1 16 14 15 2 17 13 16 1 18 12 17 1 19 11 18 2 20 1 19 1 21 8 20 1 22 9 21 1 23 9 22 1 24 9 23 1 25 10 24 1 26 16 25 1 27 17 26 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 28 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:37 2004 @MOLECULE 26 28 1 37 39 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.7149 -0.1122 -2.6212 N.pl3 1 <1> -0.2214 2 C2 2.2692 0.8747 -1.7721 C.ar 1 <1> 0.1632 3 N3 1.7845 1.6476 -0.7906 N.ar 1 <1> -0.2452 4 C4 2.5686 2.5194 -0.1420 C.ar 1 <1> 0.0835 5 N5 3.8645 2.6413 -0.4602 N.ar 1 <1> -0.2481 6 C6 4.4128 1.8987 -1.4316 C.ar 1 <1> 0.1417 7 C7 3.6194 0.9789 -2.1276 C.ar 1 <1> 0.1257 8 N8 3.8367 0.0650 -3.1656 N.2 1 <1> -0.2764 9 C9 2.7066 -0.5613 -3.4362 C.2 1 <1> 0.0871 10 N10 5.7709 2.0420 -1.7487 N.pl3 1 <1> -0.3228 11 C11 0.3179 -0.5698 -2.6221 C.3 1 <1> 0.1835 12 O12 -0.5464 0.5098 -2.2586 O.3 1 <1> -0.3275 13 C13 -1.7640 -0.0340 -1.7424 C.3 1 <1> 0.1868 14 C14 -1.3571 -1.3954 -1.1486 C.3 1 <1> 0.1263 15 C15 0.1163 -1.6342 -1.5275 C.3 1 <1> 0.1343 16 O16 0.3192 -2.9550 -2.0368 O.3 1 <1> -0.3841 17 O17 -2.1632 -2.4212 -1.7340 O.3 1 <1> -0.3853 18 C18 -2.3812 0.8679 -0.7004 C.2 1 <1> 0.2866 19 O19 -1.6948 1.3134 0.2045 O.2 1 <1> -0.2935 20 O20 -3.6924 1.1814 -0.7702 O.3 1 <1> -0.3013 21 C21 -4.2614 1.9320 0.3058 C.3 1 <1> 0.0539 22 C22 -5.7002 2.3052 -0.0394 C.3 1 <1> -0.0424 23 H23 0.0194 -0.9724 -3.5878 H 1 <1> 0.0929 24 H24 -2.5175 -0.1430 -2.5198 H 1 <1> 0.0799 25 H25 -1.4435 -1.3514 -0.0649 H 1 <1> 0.0658 26 H26 0.7783 -1.4660 -0.6807 H 1 <1> 0.0671 27 H27 2.1503 3.1323 0.6482 H 1 <1> 0.1142 28 H28 2.5859 -1.3268 -4.2013 H 1 <1> 0.1020 29 H29 6.1885 1.4693 -2.4960 H 1 <1> 0.1748 30 H30 6.3511 2.7200 -1.2343 H 1 <1> 0.1748 31 H31 0.1865 -3.5810 -1.3347 H 1 <1> 0.2101 32 H32 -3.0716 -2.2724 -1.4993 H 1 <1> 0.2100 33 H33 -4.2612 1.3264 1.2241 H 1 <1> 0.0544 34 H34 -3.6828 2.8539 0.4644 H 1 <1> 0.0544 35 H35 -6.1301 2.8819 0.7928 H 1 <1> 0.0250 36 H36 -5.7196 2.9218 -0.9501 H 1 <1> 0.0250 37 H37 -6.2981 1.3943 -0.1904 H 1 <1> 0.0250 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 1 9 8 9 2 10 9 1 1 11 6 10 1 12 1 11 1 13 11 23 1 14 11 12 1 15 12 13 1 16 13 24 1 17 13 14 1 18 14 25 1 19 14 15 1 20 15 26 1 21 15 11 1 22 15 16 1 23 14 17 1 24 13 18 1 25 18 19 2 26 18 20 1 27 20 21 1 28 21 22 1 29 4 27 1 30 9 28 1 31 10 29 1 32 10 30 1 33 16 31 1 34 17 32 1 35 21 33 1 36 21 34 1 37 22 35 1 38 22 36 1 39 22 37 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 27 30 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:37 2004 @MOLECULE 27 30 1 39 42 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.9741 0.7874 1.1175 N.pl3 1 <1> -0.2214 2 C2 2.5630 -0.3403 0.4982 C.ar 1 <1> 0.1632 3 N3 2.0906 -1.3746 -0.2109 N.ar 1 <1> -0.2452 4 C4 2.9099 -2.3225 -0.6862 C.ar 1 <1> 0.0835 5 N5 4.2297 -2.2598 -0.4632 N.ar 1 <1> -0.2481 6 C6 4.7674 -1.2526 0.2382 C.ar 1 <1> 0.1417 7 C7 3.9374 -0.2470 0.7479 C.ar 1 <1> 0.1257 8 N8 4.1344 0.9175 1.4996 N.2 1 <1> -0.2764 9 C9 2.9700 1.5052 1.7028 C.2 1 <1> 0.0871 10 N10 6.1510 -1.2061 0.4599 N.pl3 1 <1> -0.3228 11 C11 0.5429 1.1229 1.1267 C.3 1 <1> 0.1829 12 O12 -0.2355 -0.0745 1.1989 O.3 1 <1> -0.3329 13 C13 -1.5378 0.1952 0.6733 C.3 1 <1> 0.1665 14 C14 -1.3158 1.3306 -0.3432 C.3 1 <1> 0.1216 15 C15 0.1516 1.7786 -0.2107 C.3 1 <1> 0.1339 16 O16 0.2613 3.2030 -0.1482 O.3 1 <1> -0.3841 17 O17 -2.1718 2.4277 -0.0137 O.3 1 <1> -0.3858 18 C18 -2.1416 -1.0265 0.0230 C.2 1 <1> 0.2252 19 O19 -1.4765 -1.6951 -0.7666 O.2 1 <1> -0.3356 20 N20 -3.3927 -1.3797 0.3040 N.am 1 <1> -0.2942 21 C21 -4.0463 -2.4466 -0.4677 C.3 1 <1> 0.0378 22 C22 -5.4861 -2.2894 -0.8169 C.3 1 <1> -0.0283 23 C23 -5.0733 -3.2858 0.2110 C.3 1 <1> -0.0283 24 H24 0.2821 1.7829 1.9515 H 1 <1> 0.0928 25 H25 -2.2353 0.4862 1.4559 H 1 <1> 0.0738 26 H26 -1.4818 0.9469 -1.3476 H 1 <1> 0.0653 27 H27 0.7589 1.4034 -1.0317 H 1 <1> 0.0671 28 H28 2.5008 -3.1484 -1.2569 H 1 <1> 0.1142 29 H29 2.8275 2.4308 2.2586 H 1 <1> 0.1020 30 H30 6.5603 -0.4301 0.9996 H 1 <1> 0.1748 31 H31 6.7582 -1.9479 0.0831 H 1 <1> 0.1748 32 H32 0.0126 3.5695 -0.9886 H 1 <1> 0.2101 33 H33 -3.0765 2.1497 -0.0959 H 1 <1> 0.2100 34 H34 -3.8888 -0.9195 1.0403 H 1 <1> 0.1791 35 H35 -3.3400 -2.9050 -1.1755 H 1 <1> 0.0550 36 H36 -6.0338 -1.3872 -0.5073 H 1 <1> 0.0288 37 H37 -5.8592 -2.6389 -1.7908 H 1 <1> 0.0288 38 H38 -5.3008 -3.1101 1.2727 H 1 <1> 0.0288 39 H39 -5.1262 -4.3619 -0.0108 H 1 <1> 0.0288 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 1 9 8 9 2 10 9 1 1 11 6 10 1 12 1 11 1 13 11 24 1 14 11 12 1 15 12 13 1 16 13 25 1 17 13 14 1 18 14 26 1 19 14 15 1 20 15 27 1 21 15 11 1 22 15 16 1 23 14 17 1 24 13 18 1 25 18 19 2 26 18 20 1 27 20 21 1 28 21 22 1 29 22 23 1 30 23 21 1 31 4 28 1 32 9 29 1 33 10 30 1 34 10 31 1 35 16 32 1 36 17 33 1 37 20 34 1 38 21 35 1 39 22 36 1 40 22 37 1 41 23 38 1 42 23 39 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 28 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:37 2004 @MOLECULE 26 28 1 46 48 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.5895 3.7832 -1.3359 N.pl3 1 <1> -0.2936 2 C2 -3.6881 4.1914 -0.6460 C.2 1 <1> 0.0771 3 N3 -3.3475 4.4002 0.6121 N.2 1 <1> -0.2852 4 C4 -1.9823 4.1167 0.7371 C.2 1 <1> 0.0244 5 C5 -1.5409 3.7406 -0.4709 C.2 1 <1> 0.0446 6 C6 -0.1257 3.3394 -0.8124 C.3 1 <1> 0.0213 7 C7 0.2715 2.1184 0.0160 C.3 1 <1> 0.1197 8 N8 -0.6751 1.0234 -0.2402 N.am 1 <1> -0.2845 9 C9 -0.6372 -0.0768 0.5062 C.2 1 <1> 0.2215 10 O10 0.1969 -0.1824 1.4040 O.2 1 <1> -0.3359 11 C11 -1.6180 -1.1963 0.2513 C.3 1 <1> 0.1408 12 N12 -1.9462 -1.9297 1.4823 N.am 1 <1> -0.2553 13 C13 -1.6139 -3.2086 1.3311 C.2 1 <1> 0.3349 14 O14 -1.0799 -3.4768 0.1205 O.3 1 <1> -0.3006 15 C15 -1.0254 -2.2830 -0.6648 C.3 1 <1> 0.0850 16 O16 -1.7749 -4.0525 2.1973 O.2 1 <1> -0.2946 17 C17 1.6642 1.6803 -0.3692 C.2 1 <1> 0.2217 18 O18 1.8321 0.9559 -1.3489 O.2 1 <1> -0.3358 19 N19 2.7094 2.0776 0.3510 N.am 1 <1> -0.2708 20 C20 2.6664 2.7439 1.6607 C.3 1 <1> 0.0302 21 C21 4.0929 2.7947 2.2388 C.3 1 <1> -0.0304 22 C22 4.9776 2.7498 0.9791 C.3 1 <1> -0.0186 23 C23 4.1267 1.9338 -0.0117 C.3 1 <1> 0.1175 24 C24 4.3531 2.4313 -1.4193 C.2 1 <1> 0.2159 25 O25 4.1021 3.6008 -1.7061 O.2 1 <1> -0.3362 26 N26 4.8239 1.6049 -2.3490 N.am 1 <1> -0.3113 27 H27 -2.5573 3.5476 -2.3381 H 1 <1> 0.1904 28 H28 -4.6853 4.3242 -1.0631 H 1 <1> 0.1006 29 H29 -1.3890 4.1885 1.6474 H 1 <1> 0.0869 30 H30 -0.0580 3.0827 -1.8798 H 1 <1> 0.0346 31 H31 0.5624 4.1657 -0.5810 H 1 <1> 0.0346 32 H32 0.2653 2.3748 1.0856 H 1 <1> 0.0667 33 H33 -1.3476 1.1057 -0.9757 H 1 <1> 0.1797 34 H34 -2.5267 -0.7806 -0.2083 H 1 <1> 0.0691 35 H35 -2.3545 -1.5304 2.3032 H 1 <1> 0.1863 36 H36 0.0120 -2.0310 -0.9297 H 1 <1> 0.0567 37 H37 -1.6320 -2.3817 -1.5771 H 1 <1> 0.0567 38 H38 2.2879 3.7705 1.5480 H 1 <1> 0.0517 39 H39 2.0201 2.1793 2.3487 H 1 <1> 0.0517 40 H40 4.2664 3.7258 2.7982 H 1 <1> 0.0285 41 H41 4.2960 1.9267 2.8831 H 1 <1> 0.0285 42 H42 5.1657 3.7592 0.5846 H 1 <1> 0.0294 43 H43 5.9323 2.2405 1.1771 H 1 <1> 0.0294 44 H44 4.4170 0.8738 0.0331 H 1 <1> 0.0666 45 H45 4.9738 1.9343 -3.2812 H 1 <1> 0.1751 46 H46 5.0279 0.6541 -2.1158 H 1 <1> 0.1751 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 11 1 17 13 16 2 18 7 17 1 19 17 18 2 20 17 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 19 1 26 23 24 1 27 24 25 2 28 24 26 1 29 1 27 1 30 2 28 1 31 4 29 1 32 6 30 1 33 6 31 1 34 7 32 1 35 8 33 1 36 11 34 1 37 12 35 1 38 15 36 1 39 15 37 1 40 20 38 1 41 20 39 1 42 21 40 1 43 21 41 1 44 22 42 1 45 22 43 1 46 23 44 1 47 26 45 1 48 26 46 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 31 33 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:38 2004 @MOLECULE 31 33 1 67 69 1 0 0 SMALL GASTEIGER @ATOM 1 N1 3.4471 3.7468 0.5642 N.4 1 <1> 0.2477 2 C2 4.5699 3.8994 1.5007 C.3 1 <1> -0.0268 3 C3 4.1928 3.3512 2.8895 C.3 1 <1> 0.0121 4 C4 3.4528 2.0368 2.8197 C.2 1 <1> -0.0259 5 C5 2.9619 1.5672 1.6646 C.2 1 <1> 0.0163 6 C6 3.1218 2.3266 0.3693 C.3 1 <1> -0.0029 7 C7 2.2723 0.2578 1.6500 C.ar 1 <1> 0.0501 8 C8 1.7697 -0.1901 2.8775 C.ar 1 <1> 0.0865 9 C9 1.1029 -1.4187 2.9545 C.ar 1 <1> -0.0175 10 C10 0.9387 -2.1994 1.8041 C.ar 1 <1> -0.0267 11 C11 1.4413 -1.7515 0.5765 C.ar 1 <1> -0.0178 12 C12 2.1080 -0.5228 0.4995 C.ar 1 <1> 0.0817 13 O13 2.5998 -0.0845 -0.7017 O.3 1 <1> -0.3714 14 C14 0.2196 -3.5245 1.8872 C.3 1 <1> -0.0116 15 C15 -1.1882 -3.3770 1.3118 C.3 1 <1> -0.0365 16 C16 -1.8380 -2.1130 1.8730 C.3 1 <1> -0.0499 17 C17 -3.2231 -1.9341 1.2531 C.3 1 <1> -0.0528 18 C18 -3.7562 -0.5424 1.5906 C.3 1 <1> -0.0533 19 C19 -5.1597 -0.3797 1.0087 C.3 1 <1> -0.0559 20 C20 -5.6743 1.0255 1.3072 C.3 1 <1> -0.0653 21 C21 -2.0253 -4.5933 1.6971 C.3 1 <1> -0.0618 22 C22 0.9889 -4.5718 1.0872 C.3 1 <1> -0.0573 23 O23 1.9287 0.5714 4.0052 O.3 1 <1> -0.3461 24 C24 3.2067 1.2105 4.0593 C.3 1 <1> 0.0822 25 C25 3.2953 2.0939 5.3005 C.3 1 <1> -0.0346 26 C26 4.3065 0.1640 4.2146 C.3 1 <1> -0.0346 27 C27 3.8026 4.3500 -0.7284 C.3 1 <1> 0.0310 28 C28 2.6623 4.2632 -1.6359 C.1 1 <1> -0.0562 29 C29 1.7250 4.1919 -2.3819 C.1 1 <1> -0.1140 30 H30 0.1553 -3.8377 2.9271 H 1 <1> 0.0359 31 H31 -1.1312 -3.3047 0.2277 H 1 <1> 0.0305 32 H32 2.6398 4.2271 0.9297 H 1 <1> 0.2047 33 H33 5.4401 3.3400 1.1268 H 1 <1> 0.0818 34 H34 4.8238 4.9650 1.6008 H 1 <1> 0.0818 35 H35 5.1114 3.1942 3.4738 H 1 <1> 0.0363 36 H36 3.5448 4.0802 3.3981 H 1 <1> 0.0363 37 H37 3.9357 1.8698 -0.2128 H 1 <1> 0.0870 38 H38 2.1794 2.2697 -0.1951 H 1 <1> 0.0870 39 H39 0.7137 -1.7655 3.9049 H 1 <1> 0.0716 40 H40 1.3142 -2.3560 -0.3143 H 1 <1> 0.0716 41 H41 2.4029 -0.7298 -1.3705 H 1 <1> 0.1955 42 H42 -1.9451 -2.2016 2.9642 H 1 <1> 0.0268 43 H43 -1.2217 -1.2358 1.6266 H 1 <1> 0.0268 44 H44 -3.1583 -2.0350 0.1597 H 1 <1> 0.0265 45 H45 -3.9137 -2.6879 1.6590 H 1 <1> 0.0265 46 H46 -3.8067 -0.4169 2.6822 H 1 <1> 0.0265 47 H47 -3.0991 0.2246 1.1549 H 1 <1> 0.0265 48 H48 -5.1306 -0.5241 -0.0814 H 1 <1> 0.0263 49 H49 -5.8404 -1.1127 1.4661 H 1 <1> 0.0263 50 H50 -6.6843 1.1342 0.8852 H 1 <1> 0.0230 51 H51 -5.7214 1.1846 2.3946 H 1 <1> 0.0230 52 H52 -5.0116 1.7732 0.8471 H 1 <1> 0.0230 53 H53 -1.5509 -5.4982 1.2895 H 1 <1> 0.0233 54 H54 -2.0795 -4.6797 2.7923 H 1 <1> 0.0233 55 H55 -3.0379 -4.4999 1.2777 H 1 <1> 0.0233 56 H56 2.0005 -4.6717 1.5076 H 1 <1> 0.0236 57 H57 0.4769 -5.5433 1.1511 H 1 <1> 0.0236 58 H58 1.0674 -4.2577 0.0360 H 1 <1> 0.0236 59 H59 4.2831 2.5771 5.3264 H 1 <1> 0.0258 60 H60 2.5175 2.8708 5.2643 H 1 <1> 0.0258 61 H61 3.1722 1.4818 6.2061 H 1 <1> 0.0258 62 H62 5.2813 0.6721 4.2545 H 1 <1> 0.0258 63 H63 4.1584 -0.4003 5.1471 H 1 <1> 0.0258 64 H64 4.2953 -0.5223 3.3551 H 1 <1> 0.0258 65 H65 4.0648 5.4088 -0.5864 H 1 <1> 0.0959 66 H66 4.6520 3.8094 -1.1713 H 1 <1> 0.0959 67 H67 0.9002 4.1292 -3.0384 H 1 <1> 0.1230 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 5 6 1 6 6 1 1 7 5 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 7 ar 14 12 13 1 15 10 14 1 16 14 30 1 17 14 15 1 18 15 31 1 19 15 16 1 20 16 17 1 21 17 18 1 22 18 19 1 23 19 20 1 24 15 21 1 25 14 22 1 26 8 23 1 27 23 24 1 28 24 4 1 29 24 25 1 30 24 26 1 31 1 27 1 32 27 28 1 33 28 29 3 34 1 32 1 35 2 33 1 36 2 34 1 37 3 35 1 38 3 36 1 39 6 37 1 40 6 38 1 41 9 39 1 42 11 40 1 43 13 41 1 44 16 42 1 45 16 43 1 46 17 44 1 47 17 45 1 48 18 46 1 49 18 47 1 50 19 48 1 51 19 49 1 52 20 50 1 53 20 51 1 54 20 52 1 55 21 53 1 56 21 54 1 57 21 55 1 58 22 56 1 59 22 57 1 60 22 58 1 61 25 59 1 62 25 60 1 63 25 61 1 64 26 62 1 65 26 63 1 66 26 64 1 67 27 65 1 68 27 66 1 69 29 67 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 31 33 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:38 2004 @MOLECULE 31 33 1 67 69 1 0 0 SMALL GASTEIGER @ATOM 1 N1 6.4818 1.2760 -0.9061 N.4 1 <1> 0.2477 2 C2 7.2180 2.3186 -0.1768 C.3 1 <1> -0.0268 3 C3 6.3103 3.5338 0.0901 C.3 1 <1> 0.0121 4 C4 4.9248 3.1419 0.5449 C.2 1 <1> -0.0259 5 C5 4.4870 1.8786 0.4557 C.2 1 <1> 0.0163 6 C6 5.3551 0.7773 -0.1044 C.3 1 <1> -0.0029 7 C7 3.1307 1.5459 0.9457 C.ar 1 <1> 0.0501 8 C8 2.2286 2.6124 1.0404 C.ar 1 <1> 0.0865 9 C9 0.9237 2.3872 1.4947 C.ar 1 <1> -0.0175 10 C10 0.5208 1.0956 1.8544 C.ar 1 <1> -0.0267 11 C11 1.4228 0.0291 1.7597 C.ar 1 <1> -0.0178 12 C12 2.7278 0.2543 1.3054 C.ar 1 <1> 0.0817 13 O13 3.6105 -0.7893 1.2127 O.3 1 <1> -0.3714 14 C14 -0.8867 0.8527 2.3445 C.3 1 <1> -0.0116 15 C15 -1.7087 0.2043 1.2316 C.3 1 <1> -0.0365 16 C16 -3.1918 0.2603 1.5951 C.3 1 <1> -0.0499 17 C17 -4.0074 -0.4541 0.5184 C.3 1 <1> -0.0528 18 C18 -5.4521 -0.6075 0.9919 C.3 1 <1> -0.0533 19 C19 -6.2573 -1.3615 -0.0655 C.3 1 <1> -0.0559 20 C20 -7.7102 -1.4755 0.3870 C.3 1 <1> -0.0653 21 C21 -1.4768 0.9560 -0.0761 C.3 1 <1> -0.0618 22 C22 -0.8506 -0.0742 3.5562 C.3 1 <1> -0.0573 23 O23 2.6196 3.8776 0.6892 O.3 1 <1> -0.3461 24 C24 3.9609 4.1680 1.0909 C.3 1 <1> 0.0822 25 C25 4.3577 5.5618 0.6128 C.3 1 <1> -0.0346 26 C26 4.0514 4.2095 2.6136 C.3 1 <1> -0.0346 27 C27 7.3905 0.1638 -1.2195 C.3 1 <1> 0.0310 28 C28 6.6787 -0.8393 -2.0062 C.1 1 <1> -0.0562 29 C29 6.0937 -1.6637 -2.6529 C.1 1 <1> -0.1140 30 H30 -1.3412 1.8003 2.6261 H 1 <1> 0.0359 31 H31 -1.4034 -0.8332 1.1125 H 1 <1> 0.0305 32 H32 6.1329 1.6570 -1.7716 H 1 <1> 0.2047 33 H33 7.5631 1.9192 0.7883 H 1 <1> 0.0818 34 H34 8.0796 2.6486 -0.7758 H 1 <1> 0.0818 35 H35 6.7644 4.1537 0.8772 H 1 <1> 0.0363 36 H36 6.2119 4.1175 -0.8370 H 1 <1> 0.0363 37 H37 5.7669 0.1900 0.7295 H 1 <1> 0.0870 38 H38 4.7400 0.1326 -0.7494 H 1 <1> 0.0870 39 H39 0.2252 3.2129 1.5680 H 1 <1> 0.0716 40 H40 1.1108 -0.9710 2.0381 H 1 <1> 0.0716 41 H41 3.1772 -1.5868 1.4933 H 1 <1> 0.1955 42 H42 -3.3587 -0.2414 2.5596 H 1 <1> 0.0268 43 H43 -3.5218 1.3079 1.6552 H 1 <1> 0.0268 44 H44 -3.9977 0.1360 -0.4098 H 1 <1> 0.0265 45 H45 -3.5858 -1.4529 0.3323 H 1 <1> 0.0265 46 H46 -5.4779 -1.1774 1.9324 H 1 <1> 0.0265 47 H47 -5.9028 0.3846 1.1421 H 1 <1> 0.0265 48 H48 -6.2235 -0.8154 -1.0197 H 1 <1> 0.0263 49 H49 -5.8451 -2.3728 -0.1973 H 1 <1> 0.0263 50 H50 -8.2823 -2.0191 -0.3792 H 1 <1> 0.0230 51 H51 -7.7653 -2.0298 1.3355 H 1 <1> 0.0230 52 H52 -8.1436 -0.4724 0.5131 H 1 <1> 0.0230 53 H53 -0.4075 0.9109 -0.3304 H 1 <1> 0.0233 54 H54 -2.0573 0.4890 -0.8853 H 1 <1> 0.0233 55 H55 -1.7735 2.0090 0.0388 H 1 <1> 0.0233 56 H56 -0.2574 0.3997 4.3521 H 1 <1> 0.0236 57 H57 -1.8718 -0.2481 3.9260 H 1 <1> 0.0236 58 H58 -0.3828 -1.0313 3.2825 H 1 <1> 0.0236 59 H59 5.3905 5.7686 0.9298 H 1 <1> 0.0258 60 H60 4.3032 5.6116 -0.4847 H 1 <1> 0.0258 61 H61 3.6895 6.3148 1.0560 H 1 <1> 0.0258 62 H62 5.0882 4.4337 2.9048 H 1 <1> 0.0258 63 H63 3.3908 4.9960 3.0073 H 1 <1> 0.0258 64 H64 3.7646 3.2340 3.0331 H 1 <1> 0.0258 65 H65 8.2454 0.5340 -1.8043 H 1 <1> 0.0959 66 H66 7.7463 -0.3009 -0.2882 H 1 <1> 0.0959 67 H67 5.5789 -2.3892 -3.2220 H 1 <1> 0.1230 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 5 6 1 6 6 1 1 7 5 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 7 ar 14 12 13 1 15 10 14 1 16 14 30 1 17 14 15 1 18 15 31 1 19 15 16 1 20 16 17 1 21 17 18 1 22 18 19 1 23 19 20 1 24 15 21 1 25 14 22 1 26 8 23 1 27 23 24 1 28 24 4 1 29 24 25 1 30 24 26 1 31 1 27 1 32 27 28 1 33 28 29 3 34 1 32 1 35 2 33 1 36 2 34 1 37 3 35 1 38 3 36 1 39 6 37 1 40 6 38 1 41 9 39 1 42 11 40 1 43 13 41 1 44 16 42 1 45 16 43 1 46 17 44 1 47 17 45 1 48 18 46 1 49 18 47 1 50 19 48 1 51 19 49 1 52 20 50 1 53 20 51 1 54 20 52 1 55 21 53 1 56 21 54 1 57 21 55 1 58 22 56 1 59 22 57 1 60 22 58 1 61 25 59 1 62 25 60 1 63 25 61 1 64 26 62 1 65 26 63 1 66 26 64 1 67 27 65 1 68 27 66 1 69 29 67 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 29 31 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:38 2004 @MOLECULE 29 31 1 49 51 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.5338 -1.1608 -4.1091 N.pl3 1 <1> -0.2936 2 C2 -3.5774 -0.4169 -4.5644 C.2 1 <1> 0.0771 3 N3 -3.1610 0.8183 -4.7723 N.2 1 <1> -0.2852 4 C4 -1.8023 0.8722 -4.4394 C.2 1 <1> 0.0244 5 C5 -1.4417 -0.3536 -4.0357 C.2 1 <1> 0.0446 6 C6 -0.0630 -0.7668 -3.5790 C.3 1 <1> 0.0213 7 C7 0.3277 0.0421 -2.3429 C.3 1 <1> 0.1197 8 N8 -0.5930 -0.2717 -1.2408 N.am 1 <1> -0.2845 9 C9 -1.0933 0.7077 -0.4930 C.2 1 <1> 0.2218 10 O10 -2.3099 0.8816 -0.4409 O.2 1 <1> -0.3359 11 C11 -0.1679 1.6063 0.2921 C.3 1 <1> 0.1434 12 N12 -0.8292 2.8549 0.6977 N.am 1 <1> -0.2551 13 C13 -0.8086 2.9484 2.0242 C.2 1 <1> 0.3352 14 O14 -0.2021 1.8986 2.6181 O.3 1 <1> -0.2975 15 C15 0.2525 0.9701 1.6301 C.3 1 <1> 0.0931 16 C16 -0.3701 -0.4099 1.8211 C.3 1 <1> -0.0375 17 O17 -1.2882 3.8857 2.6406 O.2 1 <1> -0.2946 18 C18 1.7385 -0.3104 -1.9360 C.2 1 <1> 0.2217 19 O19 1.9427 -1.2673 -1.1906 O.2 1 <1> -0.3358 20 N20 2.7603 0.4138 -2.3837 N.am 1 <1> -0.2708 21 C21 2.6758 1.6512 -3.1726 C.3 1 <1> 0.0302 22 C22 4.0775 2.2836 -3.2557 C.3 1 <1> -0.0304 23 C23 5.0132 1.0737 -3.0767 C.3 1 <1> -0.0186 24 C24 4.1884 0.1285 -2.1834 C.3 1 <1> 0.1175 25 C25 4.4835 -1.3087 -2.5404 C.2 1 <1> 0.2159 26 O26 4.2801 -1.7125 -3.6843 O.2 1 <1> -0.3362 27 N27 4.9634 -2.1380 -1.6179 N.am 1 <1> -0.3113 28 H28 0.6863 1.7911 -0.3558 H 1 <1> 0.0694 29 H29 1.3285 0.8179 1.6841 H 1 <1> 0.0600 30 H30 -2.5651 -2.1605 -3.8630 H 1 <1> 0.1904 31 H31 -4.5904 -0.7807 -4.7302 H 1 <1> 0.1006 32 H32 -1.1578 1.7481 -4.4977 H 1 <1> 0.0869 33 H33 -0.0606 -1.8359 -3.3202 H 1 <1> 0.0346 34 H34 0.6683 -0.5725 -4.3774 H 1 <1> 0.0346 35 H35 0.2843 1.1172 -2.5711 H 1 <1> 0.0667 36 H36 -0.8432 -1.2216 -1.0533 H 1 <1> 0.1797 37 H37 -1.2306 3.5269 0.0754 H 1 <1> 0.1863 38 H38 0.0094 -1.0852 1.0401 H 1 <1> 0.0253 39 H39 -0.0950 -0.8123 2.8071 H 1 <1> 0.0253 40 H40 -1.4647 -0.3427 1.7356 H 1 <1> 0.0253 41 H41 2.3230 1.4253 -4.1897 H 1 <1> 0.0517 42 H42 1.9900 2.3608 -2.6867 H 1 <1> 0.0517 43 H43 4.2459 2.7593 -4.2331 H 1 <1> 0.0285 44 H44 4.2360 3.0155 -2.4500 H 1 <1> 0.0285 45 H45 5.2378 0.5940 -4.0407 H 1 <1> 0.0294 46 H46 5.9484 1.3605 -2.5736 H 1 <1> 0.0294 47 H47 4.4553 0.2862 -1.1280 H 1 <1> 0.0666 48 H48 5.1588 -3.0898 -1.8543 H 1 <1> 0.1751 49 H49 5.1288 -1.8097 -0.6879 H 1 <1> 0.1751 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 11 28 1 13 11 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 29 1 18 15 11 1 19 15 16 1 20 13 17 2 21 7 18 1 22 18 19 2 23 18 20 1 24 20 21 1 25 21 22 1 26 22 23 1 27 23 24 1 28 24 20 1 29 24 25 1 30 25 26 2 31 25 27 1 32 1 30 1 33 2 31 1 34 4 32 1 35 6 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 12 37 1 40 16 38 1 41 16 39 1 42 16 40 1 43 21 41 1 44 21 42 1 45 22 43 1 46 22 44 1 47 23 45 1 48 23 46 1 49 24 47 1 50 27 48 1 51 27 49 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 28 30 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:38 2004 @MOLECULE 28 30 1 54 56 1 0 0 SMALL GASTEIGER @ATOM 1 N1 2.8708 2.8603 4.0849 N.pl3 1 <1> -0.2936 2 C2 4.0521 3.5186 3.9406 C.2 1 <1> 0.0771 3 N3 3.9281 4.4088 2.9738 N.2 1 <1> -0.2852 4 C4 2.6218 4.3209 2.4781 C.2 1 <1> 0.0244 5 C5 1.9940 3.3644 3.1757 C.2 1 <1> 0.0446 6 C6 0.5624 2.9233 2.9854 C.3 1 <1> 0.0213 7 C7 0.5014 1.8435 1.9060 C.3 1 <1> 0.1197 8 N8 1.0560 0.5893 2.4356 N.am 1 <1> -0.2846 9 C9 1.1456 -0.4815 1.6519 C.2 1 <1> 0.2189 10 O10 0.8817 -0.3906 0.4540 O.2 1 <1> -0.3360 11 C11 1.5711 -1.8088 2.2327 C.3 1 <1> 0.1154 12 N12 0.7567 -2.8907 1.6608 N.am 1 <1> -0.2867 13 C13 1.5101 -3.9008 1.2354 C.2 1 <1> 0.1940 14 C14 2.9697 -3.6023 1.4817 C.3 1 <1> 0.0279 15 C15 3.0316 -2.1074 1.8462 C.3 1 <1> -0.0111 16 O16 1.0800 -4.9296 0.7163 O.2 1 <1> -0.3385 17 C17 -0.9347 1.6244 1.4939 C.2 1 <1> 0.2217 18 O18 -1.6286 0.8052 2.0942 O.2 1 <1> -0.3358 19 N19 -1.4491 2.3171 0.4818 N.am 1 <1> -0.2708 20 C20 -0.7102 3.1749 -0.4557 C.3 1 <1> 0.0302 21 C21 -1.6501 3.5760 -1.6078 C.3 1 <1> -0.0304 22 C22 -3.0458 3.4794 -0.9642 C.3 1 <1> -0.0185 23 C23 -2.8646 2.3701 0.0886 C.3 1 <1> 0.1177 24 C24 -3.7259 2.6568 1.2952 C.2 1 <1> 0.2184 25 O25 -3.5485 3.6845 1.9473 O.2 1 <1> -0.3360 26 N26 -4.6765 1.7981 1.6528 N.am 1 <1> -0.2975 27 C27 -5.5195 2.0805 2.8236 C.3 1 <1> 0.0234 28 C28 -6.4980 0.9288 3.0355 C.3 1 <1> -0.0454 29 H29 2.6746 2.1111 4.7639 H 1 <1> 0.1904 30 H30 4.9526 3.3405 4.5265 H 1 <1> 0.1006 31 H31 2.1949 4.9191 1.6744 H 1 <1> 0.0869 32 H32 0.1716 2.5086 3.9263 H 1 <1> 0.0346 33 H33 -0.0525 3.7786 2.6685 H 1 <1> 0.0346 34 H34 1.0766 2.1635 1.0247 H 1 <1> 0.0667 35 H35 1.3659 0.5413 3.3852 H 1 <1> 0.1797 36 H36 1.4765 -1.7884 3.3284 H 1 <1> 0.0664 37 H37 -0.2412 -2.8698 1.5992 H 1 <1> 0.1796 38 H38 3.3558 -4.2062 2.3160 H 1 <1> 0.0375 39 H39 3.5644 -3.7906 0.5757 H 1 <1> 0.0375 40 H40 3.7040 -1.9256 2.6975 H 1 <1> 0.0299 41 H41 3.3397 -1.4935 0.9871 H 1 <1> 0.0299 42 H42 -0.3646 4.0837 0.0587 H 1 <1> 0.0517 43 H43 0.1500 2.6274 -0.8682 H 1 <1> 0.0517 44 H44 -1.4530 4.6035 -1.9474 H 1 <1> 0.0285 45 H45 -1.5674 2.8788 -2.4545 H 1 <1> 0.0285 46 H46 -3.3315 4.4255 -0.4814 H 1 <1> 0.0294 47 H47 -3.8086 3.1894 -1.7017 H 1 <1> 0.0294 48 H48 -3.1702 1.4018 -0.3343 H 1 <1> 0.0666 49 H49 -4.8178 0.9604 1.1253 H 1 <1> 0.1788 50 H50 -4.8905 2.1828 3.7202 H 1 <1> 0.0511 51 H51 -6.0899 3.0063 2.6580 H 1 <1> 0.0511 52 H52 -7.1245 1.1479 3.9127 H 1 <1> 0.0249 53 H53 -7.1444 0.8185 2.1524 H 1 <1> 0.0249 54 H54 -5.9451 -0.0051 3.2146 H 1 <1> 0.0249 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 11 1 17 13 16 2 18 7 17 1 19 17 18 2 20 17 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 19 1 26 23 24 1 27 24 25 2 28 24 26 1 29 26 27 1 30 27 28 1 31 1 29 1 32 2 30 1 33 4 31 1 34 6 32 1 35 6 33 1 36 7 34 1 37 8 35 1 38 11 36 1 39 12 37 1 40 14 38 1 41 14 39 1 42 15 40 1 43 15 41 1 44 20 42 1 45 20 43 1 46 21 44 1 47 21 45 1 48 22 46 1 49 22 47 1 50 23 48 1 51 26 49 1 52 27 50 1 53 27 51 1 54 28 52 1 55 28 53 1 56 28 54 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 28 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:38 2004 @MOLECULE 26 28 1 50 52 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.1903 -2.5628 -1.7930 N.pl3 1 <1> -0.3188 2 C2 1.0857 -1.1805 -1.3040 C.3 1 <1> 0.0517 3 C3 1.9459 -1.2354 -0.0278 C.3 1 <1> 0.0462 4 N4 2.7752 -2.4338 -0.2198 N.2 1 <1> -0.3027 5 C5 2.2897 -3.1316 -1.2297 C.2 1 <1> 0.0717 6 C6 -0.3588 -0.7764 -1.0126 C.3 1 <1> 0.0029 7 C7 -0.4847 0.7451 -1.0758 C.3 1 <1> 0.1172 8 N8 0.4503 1.3543 -0.1189 N.am 1 <1> -0.2848 9 C9 1.4399 2.1276 -0.5565 C.2 1 <1> 0.2189 10 O10 1.5676 2.3401 -1.7613 O.2 1 <1> -0.3360 11 C11 2.4068 2.7446 0.4256 C.3 1 <1> 0.1154 12 N12 3.7872 2.4056 0.0506 N.am 1 <1> -0.2867 13 C13 4.5723 3.4791 0.0432 C.2 1 <1> 0.1940 14 C14 3.7807 4.7065 0.4262 C.3 1 <1> 0.0279 15 C15 2.3019 4.2800 0.3721 C.3 1 <1> -0.0111 16 O16 5.7704 3.4729 -0.2354 O.2 1 <1> -0.3385 17 C17 -1.8971 1.1483 -0.7257 C.2 1 <1> 0.2215 18 O18 -2.1895 1.4164 0.4386 O.2 1 <1> -0.3358 19 N19 -2.8250 1.2136 -1.6763 N.am 1 <1> -0.2708 20 C20 -2.6277 0.9561 -3.1100 C.3 1 <1> 0.0302 21 C21 -4.0042 0.8975 -3.7979 C.3 1 <1> -0.0304 22 C22 -4.8876 1.7586 -2.8761 C.3 1 <1> -0.0186 23 C23 -4.2425 1.5569 -1.4924 C.3 1 <1> 0.1175 24 C24 -4.3666 2.8204 -0.6750 C.2 1 <1> 0.2159 25 O25 -3.8936 3.8746 -1.0967 O.2 1 <1> -0.3362 26 N26 -4.9873 2.7934 0.5010 N.am 1 <1> -0.3113 27 H27 0.5425 -3.0216 -2.4493 H 1 <1> 0.1732 28 H28 1.4979 -0.4671 -2.0328 H 1 <1> 0.0560 29 H29 2.5810 -0.3419 0.0633 H 1 <1> 0.0479 30 H30 1.3200 -1.3438 0.8702 H 1 <1> 0.0479 31 H31 2.7252 -4.0675 -1.5765 H 1 <1> 0.0997 32 H32 -1.0290 -1.2205 -1.7632 H 1 <1> 0.0316 33 H33 -0.6453 -1.1158 -0.0063 H 1 <1> 0.0316 34 H34 -0.2593 1.0965 -2.0935 H 1 <1> 0.0665 35 H35 0.3423 1.1873 0.8611 H 1 <1> 0.1797 36 H36 2.1836 2.3951 1.4444 H 1 <1> 0.0664 37 H37 4.0978 1.4814 -0.1716 H 1 <1> 0.1796 38 H38 4.0377 5.0342 1.4443 H 1 <1> 0.0375 39 H39 3.9597 5.5242 -0.2874 H 1 <1> 0.0375 40 H40 1.7384 4.6616 1.2363 H 1 <1> 0.0299 41 H41 1.8207 4.6045 -0.5623 H 1 <1> 0.0299 42 H42 -2.0359 1.7669 -3.5597 H 1 <1> 0.0517 43 H43 -2.1142 -0.0062 -3.2520 H 1 <1> 0.0517 44 H44 -3.9665 1.3296 -4.8087 H 1 <1> 0.0285 45 H45 -4.3861 -0.1330 -3.8445 H 1 <1> 0.0285 46 H46 -4.8549 2.8194 -3.1652 H 1 <1> 0.0294 47 H47 -5.9285 1.4031 -2.8711 H 1 <1> 0.0294 48 H48 -4.7560 0.7448 -0.9569 H 1 <1> 0.0666 49 H49 -5.0695 3.6302 1.0423 H 1 <1> 0.1751 50 H50 -5.3718 1.9363 0.8439 H 1 <1> 0.1751 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 5 1 1 6 2 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 11 1 17 13 16 2 18 7 17 1 19 17 18 2 20 17 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 19 1 26 23 24 1 27 24 25 2 28 24 26 1 29 1 27 1 30 2 28 1 31 3 29 1 32 3 30 1 33 5 31 1 34 6 32 1 35 6 33 1 36 7 34 1 37 8 35 1 38 11 36 1 39 12 37 1 40 14 38 1 41 14 39 1 42 15 40 1 43 15 41 1 44 20 42 1 45 20 43 1 46 21 44 1 47 21 45 1 48 22 46 1 49 22 47 1 50 23 48 1 51 26 49 1 52 26 50 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 15 16 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:38 2004 @MOLECULE 15 16 1 24 25 1 0 0 SMALL GASTEIGER @ATOM 1 N1 3.4997 -0.3081 0.1455 N.4 1 <1> 0.2314 2 C2 2.0902 -0.8029 0.2032 C.3 1 <1> 0.0933 3 C3 1.2386 -0.5127 -1.0467 C.3 1 <1> 0.1496 4 S4 0.4895 -2.0878 -1.5668 S.3 1 <1> -0.1212 5 C5 -1.3073 -1.8089 -1.6448 C.3 1 <1> 0.0163 6 C6 -1.7429 -0.7435 -0.6674 C.2 1 <1> -0.0450 7 C7 -0.9396 0.1492 -0.0730 C.2 1 <1> 0.0678 8 N8 0.4041 0.3307 -0.1789 N.am 1 <1> -0.2289 9 C9 1.1170 0.1019 0.9203 C.2 1 <1> 0.2628 10 O10 1.0199 0.4842 2.0854 O.2 1 <1> -0.3253 11 C11 -1.6236 1.0871 0.8451 C.2 1 <1> 0.0850 12 O12 -1.8590 2.2641 0.4789 O.co2 1 <1> -0.5422 13 O13 -1.9681 0.7053 1.9899 O.co2 1 <1> -0.5422 14 C14 -3.2133 -0.6783 -0.3302 C.3 1 <1> -0.0438 15 H15 2.0925 -1.8393 0.5342 H 1 <1> 0.1010 16 H16 4.0635 -0.9805 -0.3505 H 1 <1> 0.2005 17 H17 3.5349 0.5732 -0.3424 H 1 <1> 0.2005 18 H18 3.8642 -0.1990 1.0789 H 1 <1> 0.2005 19 H19 1.7163 0.0165 -1.8843 H 1 <1> 0.0762 20 H20 -1.5817 -1.4827 -2.6588 H 1 <1> 0.0417 21 H21 -1.8321 -2.7432 -1.3965 H 1 <1> 0.0417 22 H22 -3.3803 0.1387 0.3872 H 1 <1> 0.0269 23 H23 -3.7985 -0.4808 -1.2404 H 1 <1> 0.0269 24 H24 -3.5362 -1.6262 0.1250 H 1 <1> 0.0269 @BOND 1 2 1 1 2 2 15 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 2 8 7 8 1 9 8 3 1 10 8 9 1 11 9 2 1 12 9 10 2 13 7 11 1 14 11 12 1 15 11 13 1 16 6 14 1 17 1 16 1 18 1 17 1 19 1 18 1 20 3 19 1 21 5 20 1 22 5 21 1 23 14 22 1 24 14 23 1 25 14 24 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 20 21 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:38 2004 @MOLECULE 20 21 1 41 42 1 0 0 SMALL GASTEIGER @ATOM 1 C1 1.6656 1.6470 3.3788 C.3 1 <1> -0.0409 2 C2 1.4000 0.7354 1.9207 C.ar 1 <1> -0.0349 3 C3 2.3407 0.7821 0.8849 C.ar 1 <1> 0.0383 4 C4 2.1270 0.0487 -0.2883 C.ar 1 <1> -0.0349 5 C5 0.9727 -0.7316 -0.4256 C.ar 1 <1> -0.0631 6 C6 0.0321 -0.7783 0.6102 C.ar 1 <1> -0.0521 7 C7 0.2457 -0.0448 1.7834 C.ar 1 <1> -0.0631 8 C8 -1.2129 -1.6198 0.4621 C.3 1 <1> -0.0009 9 C9 -2.2961 -0.8036 -0.2017 C.ar 1 <1> 0.0096 10 C10 -3.5720 -1.3373 -0.4190 C.ar 1 <1> 0.1132 11 N11 -4.5089 -0.5840 -1.0109 N.ar 1 <1> -0.2389 12 C12 -4.2452 0.6714 -1.3984 C.ar 1 <1> 0.1820 13 N13 -3.0351 1.2138 -1.2060 N.ar 1 <1> -0.2657 14 C14 -2.0565 0.5110 -0.6194 C.ar 1 <1> 0.0098 15 N15 -5.2510 1.4291 -2.0146 N.pl3 1 <1> -0.3090 16 N16 -3.8670 -2.6487 -0.0206 N.pl3 1 <1> -0.3284 17 C17 3.2961 0.1067 -1.5757 C.3 1 <1> -0.0409 18 N18 3.5074 1.5707 1.0237 N.pl3 1 <1> -0.3320 19 C19 4.4963 1.6177 -0.0629 C.3 1 <1> 0.0178 20 C20 5.6469 2.5374 0.3359 C.3 1 <1> -0.0461 21 H21 0.8217 1.4800 4.0643 H 1 <1> 0.0271 22 H22 2.5939 1.3137 3.8657 H 1 <1> 0.0271 23 H23 1.7295 2.7197 3.1441 H 1 <1> 0.0271 24 H24 0.8073 -1.2996 -1.3339 H 1 <1> 0.0570 25 H25 -0.4826 -0.0810 2.5854 H 1 <1> 0.0570 26 H26 -0.9967 -2.4992 -0.1623 H 1 <1> 0.0354 27 H27 -1.5660 -1.9411 1.4531 H 1 <1> 0.0354 28 H28 -1.0812 0.9595 -0.4686 H 1 <1> 0.0808 29 H29 -6.1840 1.0200 -2.1664 H 1 <1> 0.1803 30 H30 -5.0569 2.3949 -2.3155 H 1 <1> 0.1803 31 H31 -4.8072 -3.0370 -0.1826 H 1 <1> 0.1729 32 H32 -3.1436 -3.2239 0.4341 H 1 <1> 0.1729 33 H33 4.1234 0.7680 -1.2786 H 1 <1> 0.0271 34 H34 3.6939 -0.9008 -1.7668 H 1 <1> 0.0271 35 H35 2.8293 0.5051 -2.4886 H 1 <1> 0.0271 36 H36 3.6637 2.1118 1.8861 H 1 <1> 0.1706 37 H37 4.8946 0.6093 -0.2487 H 1 <1> 0.0503 38 H38 4.0274 2.0101 -0.9773 H 1 <1> 0.0503 39 H39 6.3818 2.5669 -0.4821 H 1 <1> 0.0248 40 H40 5.2691 3.5548 0.5148 H 1 <1> 0.0248 41 H41 6.1363 2.1541 1.2434 H 1 <1> 0.0248 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 9 ar 16 12 15 1 17 10 16 1 18 4 17 1 19 3 18 1 20 18 19 1 21 19 20 1 22 1 21 1 23 1 22 1 24 1 23 1 25 5 24 1 26 7 25 1 27 8 26 1 28 8 27 1 29 14 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 17 35 1 37 18 36 1 38 19 37 1 39 19 38 1 40 20 39 1 41 20 40 1 42 20 41 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 40 40 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:38 2004 @MOLECULE 40 40 1 90 90 1 0 0 SMALL GASTEIGER @ATOM 1 O1 4.0218 6.4292 -2.6670 O.3 1 <1> -0.2969 2 C2 3.0246 5.8309 -1.8348 C.3 1 <1> 0.1111 3 C3 1.6385 6.1384 -2.3994 C.3 1 <1> 0.0838 4 O4 0.6389 5.6724 -1.4892 O.3 1 <1> -0.3006 5 C5 -0.6564 5.8631 -1.8184 C.2 1 <1> 0.2546 6 O6 -0.9444 6.4089 -2.8708 O.2 1 <1> -0.2965 7 C7 -1.7488 5.4007 -0.8841 C.3 1 <1> 0.0465 8 C8 -3.1118 5.7011 -1.5059 C.3 1 <1> -0.0389 9 C9 -4.2173 5.2383 -0.5579 C.3 1 <1> -0.0521 10 C10 -5.5802 5.5205 -1.1884 C.3 1 <1> -0.0530 11 C11 -6.6858 5.0762 -0.2318 C.3 1 <1> -0.0531 12 C12 -8.0485 5.3397 -0.8708 C.3 1 <1> -0.0531 13 C13 -9.1543 4.9142 0.0940 C.3 1 <1> -0.0533 14 C14 -10.5168 5.1589 -0.5530 C.3 1 <1> -0.0559 15 C15 -11.6214 4.7529 0.4184 C.3 1 <1> -0.0653 16 C16 3.2345 4.3178 -1.7960 C.3 1 <1> 0.0838 17 O17 2.2235 3.7171 -0.9825 O.3 1 <1> -0.3006 18 C18 2.2543 2.3774 -0.8194 C.2 1 <1> 0.2546 19 O19 3.1286 1.7174 -1.3564 O.2 1 <1> -0.2965 20 C20 1.2066 1.6956 0.0278 C.3 1 <1> 0.0465 21 C21 1.4944 0.1960 0.0847 C.3 1 <1> -0.0389 22 C22 0.4311 -0.4947 0.9374 C.3 1 <1> -0.0521 23 C23 0.7302 -1.9913 1.0109 C.3 1 <1> -0.0530 24 C24 -0.3443 -2.6850 1.8468 C.3 1 <1> -0.0531 25 C25 -0.0342 -4.1785 1.9371 C.3 1 <1> -0.0531 26 C26 -1.1196 -4.8755 2.7561 C.3 1 <1> -0.0533 27 C27 -0.7987 -6.3656 2.8635 C.3 1 <1> -0.0559 28 C28 -1.8933 -7.0652 3.6642 C.3 1 <1> -0.0653 29 C29 5.2690 6.5605 -2.1672 C.2 1 <1> 0.2848 30 O30 5.4911 6.2814 -1.0006 O.2 1 <1> -0.2976 31 C31 6.3668 7.0432 -3.0346 C.ar 1 <1> 0.0952 32 C32 7.6659 7.1519 -2.5243 C.ar 1 <1> 0.1006 33 C33 8.7043 7.6085 -3.3448 C.ar 1 <1> -0.0243 34 C34 8.4436 7.9563 -4.6756 C.ar 1 <1> -0.0500 35 C35 7.1445 7.8475 -5.1859 C.ar 1 <1> -0.0508 36 C36 6.1061 7.3910 -4.3654 C.ar 1 <1> -0.0323 37 O37 7.9210 6.8116 -1.2220 O.3 1 <1> -0.2760 38 C38 8.6446 7.6703 -0.4726 C.2 1 <1> 0.2444 39 O39 8.8443 8.8067 -0.8688 O.2 1 <1> -0.3020 40 C40 9.2066 7.2241 0.8560 C.3 1 <1> 0.0315 41 H41 3.1068 6.2251 -0.8112 H 1 <1> 0.0623 42 H42 1.5218 7.2242 -2.5309 H 1 <1> 0.0571 43 H43 1.5071 5.6274 -3.3646 H 1 <1> 0.0571 44 H44 -1.6641 4.3165 -0.7188 H 1 <1> 0.0432 45 H45 -1.6698 5.9336 0.0749 H 1 <1> 0.0432 46 H46 -3.2155 6.7835 -1.6723 H 1 <1> 0.0275 47 H47 -3.2131 5.1636 -2.4602 H 1 <1> 0.0275 48 H48 -4.1255 4.1571 -0.3775 H 1 <1> 0.0266 49 H49 -4.1454 5.7848 0.3940 H 1 <1> 0.0266 50 H50 -5.6868 6.5985 -1.3795 H 1 <1> 0.0265 51 H51 -5.6784 4.9611 -2.1304 H 1 <1> 0.0265 52 H52 -6.5911 3.9997 -0.0265 H 1 <1> 0.0265 53 H53 -6.6171 5.6446 0.7074 H 1 <1> 0.0265 54 H54 -8.1580 6.4127 -1.0868 H 1 <1> 0.0265 55 H55 -8.1435 4.7585 -1.7998 H 1 <1> 0.0265 56 H56 -9.0567 3.8430 0.3241 H 1 <1> 0.0265 57 H57 -9.0888 5.5042 1.0200 H 1 <1> 0.0265 58 H58 -10.6291 6.2263 -0.7938 H 1 <1> 0.0263 59 H59 -10.6086 4.5562 -1.4686 H 1 <1> 0.0263 60 H60 -12.5981 4.9321 -0.0548 H 1 <1> 0.0230 61 H61 -11.5323 3.6840 0.6622 H 1 <1> 0.0230 62 H62 -11.5528 5.3541 1.3370 H 1 <1> 0.0230 63 H63 3.1646 3.9053 -2.8133 H 1 <1> 0.0571 64 H64 4.2205 4.0889 -1.3654 H 1 <1> 0.0571 65 H65 1.2310 2.1018 1.0497 H 1 <1> 0.0432 66 H66 0.2111 1.8505 -0.4137 H 1 <1> 0.0432 67 H67 1.4675 -0.2278 -0.9300 H 1 <1> 0.0275 68 H68 2.4817 0.0226 0.5375 H 1 <1> 0.0275 69 H69 0.4418 -0.0791 1.9558 H 1 <1> 0.0266 70 H70 -0.5610 -0.3518 0.4844 H 1 <1> 0.0266 71 H71 0.7274 -2.4224 -0.0011 H 1 <1> 0.0265 72 H72 1.7096 -2.1531 1.4848 H 1 <1> 0.0265 73 H73 -0.3578 -2.2622 2.8622 H 1 <1> 0.0265 74 H74 -1.3282 -2.5537 1.3728 H 1 <1> 0.0265 75 H75 -0.0128 -4.6167 0.9284 H 1 <1> 0.0265 76 H76 0.9367 -4.3286 2.4319 H 1 <1> 0.0265 77 H77 -1.1573 -4.4456 3.7679 H 1 <1> 0.0265 78 H78 -2.0947 -4.7561 2.2613 H 1 <1> 0.0265 79 H79 -0.7530 -6.8107 1.8587 H 1 <1> 0.0263 80 H80 0.1631 -6.5038 3.3790 H 1 <1> 0.0263 81 H81 -1.6548 -8.1366 3.7367 H 1 <1> 0.0230 82 H82 -1.9463 -6.6407 4.6776 H 1 <1> 0.0230 83 H83 -2.8623 -6.9476 3.1572 H 1 <1> 0.0230 84 H84 9.7102 7.6927 -2.9497 H 1 <1> 0.0692 85 H85 9.2476 8.3098 -5.3109 H 1 <1> 0.0671 86 H86 6.9426 8.1167 -6.2164 H 1 <1> 0.0670 87 H87 5.1002 7.3068 -4.7605 H 1 <1> 0.0683 88 H88 9.7601 8.0596 1.3095 H 1 <1> 0.0389 89 H89 8.3884 6.9292 1.5294 H 1 <1> 0.0389 90 H90 9.8936 6.3780 0.7076 H 1 <1> 0.0389 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 2 16 1 16 16 17 1 17 17 18 1 18 18 19 2 19 18 20 1 20 20 21 1 21 21 22 1 22 22 23 1 23 23 24 1 24 24 25 1 25 25 26 1 26 26 27 1 27 27 28 1 28 1 29 1 29 29 30 2 30 29 31 1 31 31 32 ar 32 32 33 ar 33 33 34 ar 34 34 35 ar 35 35 36 ar 36 36 31 ar 37 32 37 1 38 37 38 1 39 38 39 2 40 38 40 1 41 2 41 1 42 3 42 1 43 3 43 1 44 7 44 1 45 7 45 1 46 8 46 1 47 8 47 1 48 9 48 1 49 9 49 1 50 10 50 1 51 10 51 1 52 11 52 1 53 11 53 1 54 12 54 1 55 12 55 1 56 13 56 1 57 13 57 1 58 14 58 1 59 14 59 1 60 15 60 1 61 15 61 1 62 15 62 1 63 16 63 1 64 16 64 1 65 20 65 1 66 20 66 1 67 21 67 1 68 21 68 1 69 22 69 1 70 22 70 1 71 23 71 1 72 23 72 1 73 24 73 1 74 24 74 1 75 25 75 1 76 25 76 1 77 26 77 1 78 26 78 1 79 27 79 1 80 27 80 1 81 28 81 1 82 28 82 1 83 28 83 1 84 33 84 1 85 34 85 1 86 35 86 1 87 36 87 1 88 40 88 1 89 40 89 1 90 40 90 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 20 23 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:38 2004 @MOLECULE 20 23 1 41 44 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.6344 -1.5573 0.1062 N.4 1 <1> 0.2464 2 C2 0.9295 -0.3844 -0.4308 C.3 1 <1> 0.0705 3 C3 1.8852 0.3982 -1.3505 C.3 1 <1> 0.2218 4 O4 2.3135 -0.4422 -2.4253 O.3 1 <1> -0.3326 5 C5 3.0473 -1.5539 -1.9051 C.3 1 <1> 0.1250 6 C6 2.1252 -2.3919 -1.0000 C.3 1 <1> -0.0019 7 C7 3.8983 -0.6994 -0.9474 C.3 1 <1> 0.0824 8 O8 3.1917 0.5332 -0.7850 O.3 1 <1> -0.3408 9 C9 1.2546 1.7213 -1.8231 C.3 1 <1> 0.0077 10 C10 0.7893 2.5802 -0.6325 C.3 1 <1> -0.0477 11 C11 -0.1663 1.7976 0.2872 C.3 1 <1> -0.0470 12 C12 0.4643 0.4746 0.7597 C.3 1 <1> 0.0027 13 C13 -0.2763 -0.8227 -1.2270 C.ar 1 <1> 0.0084 14 C14 -0.2415 -0.7887 -2.6261 C.ar 1 <1> -0.0528 15 C15 -1.3596 -1.1951 -3.3642 C.ar 1 <1> -0.0613 16 C16 -2.5124 -1.6356 -2.7032 C.ar 1 <1> -0.0617 17 C17 -2.5472 -1.6696 -1.3040 C.ar 1 <1> -0.0613 18 C18 -1.4292 -1.2632 -0.5659 C.ar 1 <1> -0.0528 19 C19 0.7138 -2.3424 0.9411 C.3 1 <1> -0.0420 20 H20 3.6227 -2.1344 -2.6231 H 1 <1> 0.0674 21 H21 2.4098 -1.2569 0.6758 H 1 <1> 0.2043 22 H22 1.2645 -2.7567 -1.5798 H 1 <1> 0.0841 23 H23 2.6843 -3.2426 -0.5833 H 1 <1> 0.0841 24 H24 4.0046 -1.1980 0.0273 H 1 <1> 0.0589 25 H25 4.8910 -0.5045 -1.3792 H 1 <1> 0.0589 26 H26 1.9983 2.2953 -2.3953 H 1 <1> 0.0319 27 H27 0.3816 1.5031 -2.4557 H 1 <1> 0.0319 28 H28 1.6645 2.8884 -0.0418 H 1 <1> 0.0267 29 H29 0.2594 3.4676 -1.0088 H 1 <1> 0.0267 30 H30 -0.3994 2.4066 1.1730 H 1 <1> 0.0267 31 H31 -1.0907 1.5648 -0.2617 H 1 <1> 0.0267 32 H32 1.3374 0.6928 1.3922 H 1 <1> 0.0328 33 H33 -0.2794 -0.0993 1.3320 H 1 <1> 0.0328 34 H34 0.6511 -0.4477 -3.1380 H 1 <1> 0.0622 35 H35 -1.3327 -1.1687 -4.4475 H 1 <1> 0.0618 36 H36 -3.3781 -1.9504 -3.2747 H 1 <1> 0.0618 37 H37 -3.4398 -2.0106 -0.7922 H 1 <1> 0.0618 38 H38 -1.4561 -1.2896 0.5174 H 1 <1> 0.0622 39 H39 0.3514 -1.7111 1.7658 H 1 <1> 0.0778 40 H40 -0.1456 -2.6754 0.3408 H 1 <1> 0.0778 41 H41 1.2383 -3.2135 1.3607 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 20 1 6 5 6 1 7 6 1 1 8 5 7 1 9 7 8 1 10 8 3 1 11 3 9 1 12 9 10 1 13 10 11 1 14 11 12 1 15 2 12 1 16 2 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 13 ar 23 1 19 1 24 1 21 1 25 6 22 1 26 6 23 1 27 7 24 1 28 7 25 1 29 9 26 1 30 9 27 1 31 10 28 1 32 10 29 1 33 11 30 1 34 11 31 1 35 12 32 1 36 12 33 1 37 14 34 1 38 15 35 1 39 16 36 1 40 17 37 1 41 18 38 1 42 19 39 1 43 19 40 1 44 19 41 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 23 26 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:38 2004 @MOLECULE 23 26 1 50 53 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.1615 1.8800 -1.4025 N.4 1 <1> 0.2485 2 C2 1.0105 1.2689 -2.0459 C.3 1 <1> 0.0707 3 C3 2.2890 1.8179 -1.3858 C.3 1 <1> 0.2218 4 O4 2.2835 1.5017 0.0089 O.3 1 <1> -0.3326 5 C5 1.1741 2.1425 0.6442 C.3 1 <1> 0.1250 6 C6 -0.1365 1.6038 0.0411 C.3 1 <1> -0.0016 7 C7 1.4130 3.5022 -0.0383 C.3 1 <1> 0.0824 8 O8 2.2287 3.2318 -1.1814 O.3 1 <1> -0.3408 9 C9 3.5538 1.3322 -2.1178 C.3 1 <1> 0.0077 10 C10 3.5029 1.6751 -3.6182 C.3 1 <1> -0.0477 11 C11 2.2244 1.1262 -4.2783 C.3 1 <1> -0.0470 12 C12 0.9595 1.6119 -3.5463 C.3 1 <1> 0.0027 13 C13 0.9713 -0.2313 -1.8787 C.ar 1 <1> 0.0084 14 C14 1.3045 -0.8074 -0.6470 C.ar 1 <1> -0.0528 15 C15 1.2681 -2.1983 -0.4921 C.ar 1 <1> -0.0613 16 C16 0.8986 -3.0131 -1.5688 C.ar 1 <1> -0.0617 17 C17 0.5654 -2.4371 -2.8005 C.ar 1 <1> -0.0613 18 C18 0.6017 -1.0462 -2.9555 C.ar 1 <1> -0.0528 19 C19 -1.3888 1.3206 -1.9872 C.3 1 <1> -0.0308 20 C20 -2.5358 1.4526 -0.9864 C.3 1 <1> -0.0127 21 C21 -3.8548 1.1037 -1.6744 C.3 1 <1> -0.0511 22 C22 -5.0054 1.2797 -0.6876 C.3 1 <1> -0.0651 23 H23 1.1900 2.1751 1.7316 H 1 <1> 0.0674 24 H24 -0.1547 2.8758 -1.5586 H 1 <1> 0.2046 25 H25 -0.1996 0.5167 0.1967 H 1 <1> 0.0841 26 H26 -0.9965 2.1008 0.5136 H 1 <1> 0.0841 27 H27 0.4601 3.9484 -0.3589 H 1 <1> 0.0589 28 H28 1.9397 4.1897 0.6398 H 1 <1> 0.0589 29 H29 4.4375 1.8196 -1.6803 H 1 <1> 0.0319 30 H30 3.6379 0.2404 -2.0141 H 1 <1> 0.0319 31 H31 3.5158 2.7679 -3.7426 H 1 <1> 0.0267 32 H32 4.3727 1.2298 -4.1232 H 1 <1> 0.0267 33 H33 2.1759 1.4719 -5.3214 H 1 <1> 0.0267 34 H34 2.2421 0.0268 -4.2480 H 1 <1> 0.0267 35 H35 0.8754 2.7037 -3.6499 H 1 <1> 0.0328 36 H36 0.0758 1.1245 -3.9838 H 1 <1> 0.0328 37 H37 1.5907 -0.1765 0.1867 H 1 <1> 0.0622 38 H38 1.5260 -2.6444 0.4616 H 1 <1> 0.0618 39 H39 0.8705 -4.0901 -1.4488 H 1 <1> 0.0618 40 H40 0.2793 -3.0681 -3.6342 H 1 <1> 0.0618 41 H41 0.3437 -0.6002 -3.9092 H 1 <1> 0.0622 42 H42 -1.6502 1.8711 -2.9029 H 1 <1> 0.0815 43 H43 -1.2397 0.2558 -2.2193 H 1 <1> 0.0815 44 H44 -2.3789 0.7607 -0.1458 H 1 <1> 0.0317 45 H45 -2.5903 2.4868 -0.6158 H 1 <1> 0.0317 46 H46 -4.0163 1.7727 -2.5325 H 1 <1> 0.0264 47 H47 -3.8334 0.0575 -2.0133 H 1 <1> 0.0264 48 H48 -5.9504 1.0267 -1.1905 H 1 <1> 0.0230 49 H49 -4.8672 0.6091 0.1733 H 1 <1> 0.0230 50 H50 -5.0501 2.3243 -0.3459 H 1 <1> 0.0230 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 23 1 6 5 6 1 7 6 1 1 8 5 7 1 9 7 8 1 10 8 3 1 11 3 9 1 12 9 10 1 13 10 11 1 14 11 12 1 15 2 12 1 16 2 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 13 ar 23 1 19 1 24 19 20 1 25 20 21 1 26 21 22 1 27 1 24 1 28 6 25 1 29 6 26 1 30 7 27 1 31 7 28 1 32 9 29 1 33 9 30 1 34 10 31 1 35 10 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 12 36 1 40 14 37 1 41 15 38 1 42 16 39 1 43 17 40 1 44 18 41 1 45 19 42 1 46 19 43 1 47 20 44 1 48 20 45 1 49 21 46 1 50 21 47 1 51 22 48 1 52 22 49 1 53 22 50 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 21 24 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:38 2004 @MOLECULE 21 24 1 44 47 1 0 0 SMALL GASTEIGER @ATOM 1 C1 -1.4249 -1.4214 1.1681 C.3 1 <1> -0.0392 2 C2 -1.4077 -1.3173 -0.5687 C.ar 1 <1> -0.0415 3 C3 -0.2756 -0.8254 -1.2293 C.ar 1 <1> 0.0113 4 C4 -0.2617 -0.7416 -2.6267 C.ar 1 <1> -0.0525 5 C5 -1.3800 -1.1497 -3.3635 C.ar 1 <1> -0.0613 6 C6 -2.5121 -1.6416 -2.7029 C.ar 1 <1> -0.0615 7 C7 -2.5259 -1.7254 -1.3055 C.ar 1 <1> -0.0584 8 C8 0.9306 -0.3852 -0.4345 C.3 1 <1> 0.0707 9 N9 1.6375 -1.5570 0.1021 N.4 1 <1> 0.2464 10 C10 2.1283 -2.3912 -1.0044 C.3 1 <1> -0.0019 11 C11 3.0484 -1.5523 -1.9107 C.3 1 <1> 0.1250 12 O12 2.3126 -0.4418 -2.4305 O.3 1 <1> -0.3326 13 C13 1.8842 0.3985 -1.3554 C.3 1 <1> 0.2218 14 O14 3.1911 0.5353 -0.7914 O.3 1 <1> -0.3408 15 C15 3.8992 -0.6963 -0.9542 C.3 1 <1> 0.0824 16 C16 1.2513 1.7206 -1.8277 C.3 1 <1> 0.0077 17 C17 0.7861 2.5792 -0.6369 C.3 1 <1> -0.0477 18 C18 -0.1675 1.7956 0.2840 C.3 1 <1> -0.0470 19 C19 0.4654 0.4735 0.7562 C.3 1 <1> 0.0027 20 C20 0.7189 -2.3431 0.9382 C.3 1 <1> -0.0420 21 H21 3.6238 -2.1323 -2.6292 H 1 <1> 0.0674 22 H22 -2.3937 -1.8289 1.4929 H 1 <1> 0.0278 23 H23 -0.6219 -2.0899 1.5118 H 1 <1> 0.0278 24 H24 -1.2926 -0.4207 1.6052 H 1 <1> 0.0278 25 H25 0.6149 -0.3608 -3.1382 H 1 <1> 0.0622 26 H26 -1.3693 -1.0848 -4.4455 H 1 <1> 0.0618 27 H27 -3.3780 -1.9576 -3.2734 H 1 <1> 0.0618 28 H28 -3.4025 -2.1063 -0.7940 H 1 <1> 0.0620 29 H29 2.4131 -1.2554 0.6708 H 1 <1> 0.2043 30 H30 2.7008 -3.2413 -0.6051 H 1 <1> 0.0841 31 H31 1.2794 -2.7575 -1.6003 H 1 <1> 0.0841 32 H32 4.8904 -0.5186 -1.3967 H 1 <1> 0.0589 33 H33 4.0065 -1.2129 0.0109 H 1 <1> 0.0589 34 H34 1.9936 2.2954 -2.4008 H 1 <1> 0.0319 35 H35 0.3779 1.5011 -2.4593 H 1 <1> 0.0319 36 H36 1.6615 2.8887 -0.0472 H 1 <1> 0.0267 37 H37 0.2547 3.4658 -1.0129 H 1 <1> 0.0267 38 H38 -0.4005 2.4046 1.1699 H 1 <1> 0.0267 39 H39 -1.0921 1.5614 -0.2638 H 1 <1> 0.0267 40 H40 1.3388 0.6930 1.3878 H 1 <1> 0.0328 41 H41 -0.2769 -0.1013 1.3294 H 1 <1> 0.0328 42 H42 0.3566 -1.7120 1.7631 H 1 <1> 0.0778 43 H43 -0.1407 -2.6775 0.3389 H 1 <1> 0.0778 44 H44 1.2450 -3.2133 1.3575 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 3 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 21 1 13 11 12 1 14 12 13 1 15 13 8 1 16 13 14 1 17 14 15 1 18 15 11 1 19 13 16 1 20 16 17 1 21 17 18 1 22 18 19 1 23 8 19 1 24 9 20 1 25 1 22 1 26 1 23 1 27 1 24 1 28 4 25 1 29 5 26 1 30 6 27 1 31 7 28 1 32 9 29 1 33 10 30 1 34 10 31 1 35 15 32 1 36 15 33 1 37 16 34 1 38 16 35 1 39 17 36 1 40 17 37 1 41 18 38 1 42 18 39 1 43 19 40 1 44 19 41 1 45 20 42 1 46 20 43 1 47 20 44 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 19 22 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:38 2004 @MOLECULE 19 22 1 38 41 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.3744 -0.8164 1.6911 N.4 1 <1> 0.2404 2 C2 0.6689 0.0157 0.7081 C.3 1 <1> 0.0690 3 C3 1.6235 0.3337 -0.4577 C.3 1 <1> 0.2217 4 O4 2.0520 -0.8815 -1.0775 O.3 1 <1> -0.3326 5 C5 2.7864 -1.6653 -0.1330 C.3 1 <1> 0.1249 6 C6 1.8661 -2.0409 1.0432 C.3 1 <1> -0.0034 7 C7 3.6375 -0.4847 0.3706 C.3 1 <1> 0.0824 8 O8 2.9292 0.6993 -0.0053 O.3 1 <1> -0.3408 9 C9 0.9922 1.3314 -1.4465 C.3 1 <1> 0.0077 10 C10 0.5280 2.6146 -0.7325 C.3 1 <1> -0.0477 11 C11 -0.4266 2.2965 0.4333 C.3 1 <1> -0.0470 12 C12 0.2047 1.2988 1.4220 C.3 1 <1> 0.0026 13 C13 -0.5376 -0.7194 0.1749 C.ar 1 <1> 0.0084 14 C14 -0.5454 -1.1874 -1.1446 C.ar 1 <1> -0.0528 15 C15 -1.6640 -1.8690 -1.6389 C.ar 1 <1> -0.0613 16 C16 -2.7746 -2.0825 -0.8138 C.ar 1 <1> -0.0617 17 C17 -2.7668 -1.6145 0.5056 C.ar 1 <1> -0.0613 18 C18 -1.6482 -0.9330 1.0000 C.ar 1 <1> -0.0528 19 H19 3.3626 -2.4954 -0.5364 H 1 <1> 0.0674 20 H20 2.1604 -0.3087 2.0657 H 1 <1> 0.2025 21 H21 0.7446 -1.0727 2.4352 H 1 <1> 0.2025 22 H22 1.0058 -2.6184 0.6740 H 1 <1> 0.0840 23 H23 2.4268 -2.6335 1.7810 H 1 <1> 0.0840 24 H24 3.7449 -0.5221 1.4647 H 1 <1> 0.0589 25 H25 4.6297 -0.4908 -0.1041 H 1 <1> 0.0589 26 H26 1.7352 1.6080 -2.2089 H 1 <1> 0.0319 27 H27 0.1185 0.8657 -1.9258 H 1 <1> 0.0319 28 H28 1.4037 3.1441 -0.3292 H 1 <1> 0.0267 29 H29 -0.0024 3.2587 -1.4493 H 1 <1> 0.0267 30 H30 -0.6589 3.2239 0.9772 H 1 <1> 0.0267 31 H31 -1.3515 1.8530 0.0360 H 1 <1> 0.0267 32 H32 1.0783 1.7645 1.9013 H 1 <1> 0.0328 33 H33 -0.5383 1.0221 2.1844 H 1 <1> 0.0328 34 H34 0.3146 -1.0220 -1.7835 H 1 <1> 0.0622 35 H35 -1.6701 -2.2314 -2.6605 H 1 <1> 0.0618 36 H36 -3.6407 -2.6102 -1.1966 H 1 <1> 0.0618 37 H37 -3.6268 -1.7798 1.1444 H 1 <1> 0.0618 38 H38 -1.6421 -0.5707 2.0217 H 1 <1> 0.0622 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 19 1 6 5 6 1 7 6 1 1 8 5 7 1 9 7 8 1 10 8 3 1 11 3 9 1 12 9 10 1 13 10 11 1 14 11 12 1 15 2 12 1 16 2 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 13 ar 23 1 20 1 24 1 21 1 25 6 22 1 26 6 23 1 27 7 24 1 28 7 25 1 29 9 26 1 30 9 27 1 31 10 28 1 32 10 29 1 33 11 30 1 34 11 31 1 35 12 32 1 36 12 33 1 37 14 34 1 38 15 35 1 39 16 36 1 40 17 37 1 41 18 38 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 18 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:38 2004 @MOLECULE 18 19 1 29 30 1 0 0 SMALL GASTEIGER @ATOM 1 BR1 -3.1184 -1.7764 3.3483 Br 1 <1> -0.0446 2 C2 -2.6320 -0.8940 1.7374 C.ar 1 <1> 0.0342 3 C3 -3.3815 0.1980 1.2836 C.ar 1 <1> 0.0560 4 C4 -3.0231 0.8481 0.0967 C.ar 1 <1> 0.0342 5 C5 -1.9154 0.4063 -0.6365 C.ar 1 <1> -0.0545 6 C6 -1.1659 -0.6857 -0.1828 C.ar 1 <1> -0.0536 7 C7 -1.5243 -1.3359 1.0042 C.ar 1 <1> -0.0545 8 C8 0.0289 -1.1623 -0.9736 C.3 1 <1> -0.0019 9 C9 1.2058 -0.2557 -0.7029 C.ar 1 <1> 0.0094 10 C10 2.2508 -0.6598 0.1366 C.ar 1 <1> 0.1132 11 N11 3.2795 0.1709 0.3542 N.ar 1 <1> -0.2389 12 C12 3.3248 1.3817 -0.2180 C.ar 1 <1> 0.1820 13 N13 2.3420 1.8006 -1.0268 N.ar 1 <1> -0.2657 14 C14 1.2867 1.0157 -1.2834 C.ar 1 <1> 0.0097 15 N15 4.4175 2.2233 0.0334 N.pl3 1 <1> -0.3090 16 N16 2.2212 -1.9229 0.7443 N.pl3 1 <1> -0.3284 17 BR17 -4.0402 2.3301 -0.5192 Br 1 <1> -0.0446 18 N18 -4.4909 0.6404 2.0179 N.pl3 1 <1> -0.3456 19 H19 -1.6380 0.9097 -1.5556 H 1 <1> 0.0562 20 H20 -0.9441 -2.1815 1.3555 H 1 <1> 0.0562 21 H21 0.2918 -2.1867 -0.6713 H 1 <1> 0.0352 22 H22 -0.2009 -1.1359 -2.0490 H 1 <1> 0.0352 23 H23 0.4972 1.3645 -1.9392 H 1 <1> 0.0808 24 H24 5.1774 1.9093 0.6538 H 1 <1> 0.1803 25 H25 4.4604 3.1556 -0.4023 H 1 <1> 0.1803 26 H26 2.9923 -2.2158 1.3612 H 1 <1> 0.1729 27 H27 1.4284 -2.5579 0.5739 H 1 <1> 0.1729 28 H28 -4.7545 0.1620 2.8911 H 1 <1> 0.1665 29 H29 -5.0423 1.4438 1.6841 H 1 <1> 0.1665 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 9 ar 16 12 15 1 17 10 16 1 18 4 17 1 19 3 18 1 20 5 19 1 21 7 20 1 22 8 21 1 23 8 22 1 24 14 23 1 25 15 24 1 26 15 25 1 27 16 26 1 28 16 27 1 29 18 28 1 30 18 29 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 46 47 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:38 2004 @MOLECULE 46 47 1 114 115 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -5.3057 -0.5457 1.3524 N.4 1 <1> 0.2497 2 C2 -6.4032 -0.0277 2.2255 C.3 1 <1> -0.0040 3 C3 -7.6295 -0.8929 2.0591 C.ar 1 <1> -0.0028 4 C4 -8.5610 -0.6013 1.0555 C.ar 1 <1> -0.0533 5 C5 -9.6980 -1.4035 0.9012 C.ar 1 <1> -0.0581 6 C6 -9.9035 -2.4972 1.7507 C.ar 1 <1> -0.0473 7 C7 -8.9721 -2.7887 2.7544 C.ar 1 <1> -0.0581 8 C8 -7.8351 -1.9865 2.9086 C.ar 1 <1> -0.0533 9 C9 -11.1299 -3.3624 1.5844 C.3 1 <1> -0.0277 10 C10 -12.2796 -2.7793 2.4048 C.3 1 <1> -0.0491 11 C11 -13.5059 -3.6817 2.2760 C.3 1 <1> -0.0528 12 C12 -14.6703 -3.0730 3.0561 C.3 1 <1> -0.0530 13 C13 -15.8820 -3.9998 2.9684 C.3 1 <1> -0.0531 14 C14 -17.0611 -3.3679 3.7067 C.3 1 <1> -0.0533 15 C15 -18.2728 -4.2948 3.6191 C.3 1 <1> -0.0559 16 C16 -19.4503 -3.6637 4.3564 C.3 1 <1> -0.0653 17 C17 -4.0766 0.2812 1.5535 C.3 1 <1> 0.0486 18 C18 -2.9674 -0.2435 0.6735 C.2 1 <1> 0.2387 19 O19 -3.1740 -1.1998 -0.0720 O.2 1 <1> -0.3327 20 N20 -1.7669 0.3282 0.7046 N.am 1 <1> -0.2929 21 C21 -0.6995 -0.1550 -0.1831 C.3 1 <1> 0.0459 22 C22 0.5819 0.6329 0.0855 C.3 1 <1> 0.0459 23 N23 1.6361 0.1823 -0.8346 N.am 1 <1> -0.2929 24 C24 2.8565 0.7051 -0.7548 C.2 1 <1> 0.2387 25 O25 3.1127 1.5393 0.1120 O.2 1 <1> -0.3327 26 C26 3.9274 0.2744 -1.7282 C.3 1 <1> 0.0486 27 N27 5.2046 0.9831 -1.4096 N.4 1 <1> 0.2497 28 C28 6.2656 0.5548 -2.3719 C.3 1 <1> -0.0040 29 C29 7.5680 1.2330 -2.0198 C.ar 1 <1> -0.0028 30 C30 7.8695 2.4908 -2.5557 C.ar 1 <1> -0.0533 31 C31 9.0770 3.1196 -2.2292 C.ar 1 <1> -0.0581 32 C32 9.9829 2.4907 -1.3668 C.ar 1 <1> -0.0473 33 C33 9.6814 1.2329 -0.8309 C.ar 1 <1> -0.0581 34 C34 8.4739 0.6041 -1.1574 C.ar 1 <1> -0.0533 35 C35 11.2853 3.1689 -1.0147 C.3 1 <1> -0.0277 36 C36 12.3462 2.8044 -2.0522 C.3 1 <1> -0.0491 37 C37 13.6767 3.4506 -1.6689 C.3 1 <1> -0.0528 38 C38 14.7251 3.1270 -2.7323 C.3 1 <1> -0.0530 39 C39 16.0679 3.7315 -2.3242 C.3 1 <1> -0.0531 40 C40 17.1043 3.4504 -3.4112 C.3 1 <1> -0.0533 41 C41 18.4588 4.0117 -2.9808 C.3 1 <1> -0.0559 42 C42 19.4825 3.7748 -4.0874 C.3 1 <1> -0.0653 43 C43 4.9967 2.4593 -1.5217 C.3 1 <1> -0.0406 44 C44 5.6288 0.6439 -0.0168 C.3 1 <1> -0.0406 45 C45 -5.7294 -0.4685 -0.0793 C.3 1 <1> -0.0406 46 C46 -5.0137 -1.9677 1.7097 C.3 1 <1> -0.0406 47 H47 -6.0872 -0.0568 3.2787 H 1 <1> 0.0868 48 H48 -6.6536 1.0039 1.9374 H 1 <1> 0.0868 49 H49 -8.4019 0.2456 0.3979 H 1 <1> 0.0622 50 H50 -10.4192 -1.1778 0.1240 H 1 <1> 0.0620 51 H51 -9.1313 -3.6355 3.4122 H 1 <1> 0.0620 52 H52 -7.1139 -2.2122 3.6858 H 1 <1> 0.0622 53 H53 -11.4263 -3.3898 0.5255 H 1 <1> 0.0313 54 H54 -10.9188 -4.3812 1.9413 H 1 <1> 0.0313 55 H55 -11.9899 -2.7213 3.4644 H 1 <1> 0.0268 56 H56 -12.5343 -1.7769 2.0303 H 1 <1> 0.0268 57 H57 -13.7940 -3.7708 1.2182 H 1 <1> 0.0265 58 H58 -13.2821 -4.6764 2.6888 H 1 <1> 0.0265 59 H59 -14.3893 -2.9534 4.1128 H 1 <1> 0.0265 60 H60 -14.9373 -2.0964 2.6262 H 1 <1> 0.0265 61 H61 -16.1609 -4.1504 1.9151 H 1 <1> 0.0265 62 H62 -15.6463 -4.9671 3.4360 H 1 <1> 0.0265 63 H63 -16.8021 -3.2197 4.7654 H 1 <1> 0.0265 64 H64 -17.3168 -2.4031 3.2445 H 1 <1> 0.0265 65 H65 -18.5518 -4.4455 2.5658 H 1 <1> 0.0263 66 H66 -18.0371 -5.2621 4.0868 H 1 <1> 0.0263 67 H67 -20.3177 -4.3368 4.2885 H 1 <1> 0.0230 68 H68 -19.1938 -3.5158 5.4158 H 1 <1> 0.0230 69 H69 -19.7085 -2.6992 3.8948 H 1 <1> 0.0230 70 H70 -4.2821 1.3271 1.2817 H 1 <1> 0.0931 71 H71 -3.7555 0.2228 2.6039 H 1 <1> 0.0931 72 H72 -1.5904 1.0867 1.3319 H 1 <1> 0.1790 73 H73 -0.5087 -1.2211 0.0089 H 1 <1> 0.0534 74 H74 -0.9933 -0.0097 -1.2331 H 1 <1> 0.0534 75 H75 0.4014 1.7056 -0.0779 H 1 <1> 0.0534 76 H76 0.9151 0.4619 1.1197 H 1 <1> 0.0534 77 H77 1.4357 -0.5173 -1.5205 H 1 <1> 0.1790 78 H78 4.0919 -0.8101 -1.6460 H 1 <1> 0.0931 79 H79 3.6242 0.5310 -2.7539 H 1 <1> 0.0931 80 H80 6.4044 -0.5348 -2.3134 H 1 <1> 0.0868 81 H81 5.9797 0.8421 -3.3945 H 1 <1> 0.0868 82 H82 7.1680 2.9778 -3.2234 H 1 <1> 0.0622 83 H83 9.3105 4.0934 -2.6442 H 1 <1> 0.0620 84 H84 10.3829 0.7459 -0.1632 H 1 <1> 0.0620 85 H85 8.2404 -0.3697 -0.7424 H 1 <1> 0.0622 86 H86 11.1490 4.2604 -1.0133 H 1 <1> 0.0313 87 H87 11.6254 2.8321 -0.0243 H 1 <1> 0.0313 88 H88 12.4769 1.7127 -2.0844 H 1 <1> 0.0268 89 H89 12.0426 3.1751 -3.0423 H 1 <1> 0.0268 90 H90 13.5572 4.5423 -1.6075 H 1 <1> 0.0265 91 H91 14.0180 3.0556 -0.7007 H 1 <1> 0.0265 92 H92 14.8388 2.0368 -2.8245 H 1 <1> 0.0265 93 H93 14.4208 3.5554 -3.6986 H 1 <1> 0.0265 94 H94 15.9655 4.8199 -2.2028 H 1 <1> 0.0265 95 H95 16.4093 3.2795 -1.3813 H 1 <1> 0.0265 96 H96 17.2006 2.3652 -3.5631 H 1 <1> 0.0265 97 H97 16.8004 3.9351 -4.3507 H 1 <1> 0.0265 98 H98 18.3739 5.0934 -2.8000 H 1 <1> 0.0263 99 H99 18.7993 3.5042 -2.0663 H 1 <1> 0.0263 100 H100 20.4539 4.1815 -3.7697 H 1 <1> 0.0230 101 H101 19.5898 2.6962 -4.2745 H 1 <1> 0.0230 102 H102 19.1644 4.2854 -5.0083 H 1 <1> 0.0230 103 H103 4.2152 2.7659 -0.8109 H 1 <1> 0.0778 104 H104 5.9296 2.9890 -1.2787 H 1 <1> 0.0778 105 H105 4.6742 2.7163 -2.5414 H 1 <1> 0.0778 106 H106 5.7795 -0.4432 0.0569 H 1 <1> 0.0778 107 H107 6.5739 1.1535 0.2221 H 1 <1> 0.0778 108 H108 4.8487 0.9466 0.6971 H 1 <1> 0.0778 109 H109 -6.6337 -1.0792 -0.2186 H 1 <1> 0.0778 110 H110 -5.9563 0.5738 -0.3477 H 1 <1> 0.0778 111 H111 -4.9310 -0.8576 -0.7283 H 1 <1> 0.0778 112 H112 -4.7029 -2.0155 2.7638 H 1 <1> 0.0778 113 H113 -5.9164 -2.5815 1.5743 H 1 <1> 0.0778 114 H114 -4.1997 -2.3535 1.0785 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 3 ar 9 6 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 1 17 1 18 17 18 1 19 18 19 2 20 18 20 1 21 20 21 1 22 21 22 1 23 22 23 1 24 23 24 1 25 24 25 2 26 24 26 1 27 26 27 1 28 27 28 1 29 28 29 1 30 29 30 ar 31 30 31 ar 32 31 32 ar 33 32 33 ar 34 33 34 ar 35 34 29 ar 36 32 35 1 37 35 36 1 38 36 37 1 39 37 38 1 40 38 39 1 41 39 40 1 42 40 41 1 43 41 42 1 44 27 43 1 45 27 44 1 46 1 45 1 47 1 46 1 48 2 47 1 49 2 48 1 50 4 49 1 51 5 50 1 52 7 51 1 53 8 52 1 54 9 53 1 55 9 54 1 56 10 55 1 57 10 56 1 58 11 57 1 59 11 58 1 60 12 59 1 61 12 60 1 62 13 61 1 63 13 62 1 64 14 63 1 65 14 64 1 66 15 65 1 67 15 66 1 68 16 67 1 69 16 68 1 70 16 69 1 71 17 70 1 72 17 71 1 73 20 72 1 74 21 73 1 75 21 74 1 76 22 75 1 77 22 76 1 78 23 77 1 79 26 78 1 80 26 79 1 81 28 80 1 82 28 81 1 83 30 82 1 84 31 83 1 85 33 84 1 86 34 85 1 87 35 86 1 88 35 87 1 89 36 88 1 90 36 89 1 91 37 90 1 92 37 91 1 93 38 92 1 94 38 93 1 95 39 94 1 96 39 95 1 97 40 96 1 98 40 97 1 99 41 98 1 100 41 99 1 101 42 100 1 102 42 101 1 103 42 102 1 104 43 103 1 105 43 104 1 106 43 105 1 107 44 106 1 108 44 107 1 109 44 108 1 110 45 109 1 111 45 110 1 112 45 111 1 113 46 112 1 114 46 113 1 115 46 114 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 36 37 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:38 2004 @MOLECULE 36 37 1 64 65 1 0 0 SMALL GASTEIGER @ATOM 1 N1 2.5830 1.6768 -0.8825 N.am 1 <1> -0.2758 2 C2 1.2321 1.1723 -1.1683 C.3 1 <1> 0.0971 3 C3 0.3802 1.1965 0.1144 C.3 1 <1> 0.1117 4 C4 -1.0661 0.7453 -0.1616 C.3 1 <1> 0.1345 5 C5 -1.7123 1.5802 -1.2827 C.3 1 <1> 0.0341 6 C6 -0.8604 1.5560 -2.5654 C.3 1 <1> 0.1279 7 C7 0.5859 2.0072 -2.2894 C.3 1 <1> 0.1114 8 O8 1.3581 1.8657 -3.4847 O.3 1 <1> -0.3867 9 O9 -0.8449 0.2273 -3.0938 O.3 1 <1> -0.3835 10 N10 -1.8994 2.9665 -0.8312 N.4 1 <1> 0.2246 11 O11 -1.0631 -0.6325 -0.5446 O.3 1 <1> -0.3348 12 C12 -1.8846 -1.4288 0.3134 C.3 1 <1> 0.2034 13 O13 -2.8928 -2.0904 -0.4543 O.3 1 <1> -0.3375 14 C14 -3.7975 -2.8111 0.3883 C.3 1 <1> 0.1041 15 C15 -3.0725 -3.9171 1.1773 C.3 1 <1> -0.0160 16 C16 -1.8813 -3.3498 1.9714 C.3 1 <1> -0.0025 17 C17 -1.0123 -2.4284 1.0953 C.3 1 <1> 0.0279 18 N18 -0.2110 -3.2328 0.1617 N.4 1 <1> 0.2243 19 C19 -4.4884 -1.8494 1.3540 C.3 1 <1> -0.0004 20 N20 -5.6430 -2.5189 1.9700 N.4 1 <1> 0.2224 21 C21 -4.9630 -0.6160 0.5911 C.3 1 <1> -0.0193 22 O22 0.3647 2.5252 0.6427 O.3 1 <1> -0.3866 23 C23 2.7906 3.1053 -0.6050 C.3 1 <1> 0.0185 24 C24 3.6173 0.8407 -0.8750 C.2 1 <1> 0.2411 25 O25 3.4437 -0.3545 -1.1078 O.2 1 <1> -0.3325 26 C26 5.0047 1.3588 -0.5806 C.3 1 <1> 0.0436 27 N27 5.9627 0.2445 -0.6213 N.4 1 <1> 0.2261 28 H28 1.3706 0.1462 -1.5025 H 1 <1> 0.0606 29 H29 0.8266 0.5332 0.8523 H 1 <1> 0.0645 30 H30 -1.6536 0.8529 0.7478 H 1 <1> 0.0682 31 H31 -2.7121 1.2068 -1.4943 H 1 <1> 0.0903 32 H32 -1.3068 2.2193 -3.3033 H 1 <1> 0.0678 33 H33 0.5837 3.0555 -1.9980 H 1 <1> 0.0645 34 H34 -2.3458 -0.7226 1.0007 H 1 <1> 0.0970 35 H35 -4.5962 -3.2447 -0.2099 H 1 <1> 0.0654 36 H36 -0.2974 -1.8918 1.7156 H 1 <1> 0.0900 37 H37 0.9575 2.3815 -4.1746 H 1 <1> 0.2100 38 H38 -1.7380 -0.0486 -3.2632 H 1 <1> 0.2102 39 H39 -2.4580 2.9658 0.0079 H 1 <1> 0.1999 40 H40 -1.0053 3.3861 -0.6299 H 1 <1> 0.1999 41 H41 -2.3762 3.4983 -1.5425 H 1 <1> 0.1999 42 H42 -3.7747 -4.3790 1.8868 H 1 <1> 0.0294 43 H43 -2.6935 -4.6760 0.4770 H 1 <1> 0.0294 44 H44 -2.2567 -2.7656 2.8244 H 1 <1> 0.0322 45 H45 -1.2548 -4.1791 2.3315 H 1 <1> 0.0322 46 H46 0.3535 -3.8811 0.6881 H 1 <1> 0.1999 47 H47 -0.8180 -3.7510 -0.4540 H 1 <1> 0.1999 48 H48 0.3941 -2.6330 -0.3769 H 1 <1> 0.1999 49 H49 -3.7811 -1.5314 2.1341 H 1 <1> 0.0873 50 H50 -6.0932 -1.8786 2.6052 H 1 <1> 0.1998 51 H51 -6.3019 -2.7924 1.2579 H 1 <1> 0.1998 52 H52 -5.3362 -3.3298 2.4841 H 1 <1> 0.1998 53 H53 -4.0935 -0.1213 0.1336 H 1 <1> 0.0285 54 H54 -5.6647 -0.9127 -0.2023 H 1 <1> 0.0285 55 H55 -5.4526 0.0866 1.2814 H 1 <1> 0.0285 56 H56 1.2578 2.8011 0.8121 H 1 <1> 0.2100 57 H57 3.8600 3.2819 -0.4173 H 1 <1> 0.0480 58 H58 2.4752 3.7054 -1.4712 H 1 <1> 0.0480 59 H59 2.2169 3.4017 0.2855 H 1 <1> 0.0480 60 H60 5.2929 2.1039 -1.3367 H 1 <1> 0.0929 61 H61 5.0287 1.8125 0.4212 H 1 <1> 0.0929 62 H62 6.8858 0.5980 -0.4240 H 1 <1> 0.2000 63 H63 5.7193 -0.4437 0.0738 H 1 <1> 0.2000 64 H64 5.9614 -0.1767 -1.5371 H 1 <1> 0.2000 @BOND 1 1 2 1 2 2 28 1 3 2 3 1 4 3 29 1 5 3 4 1 6 4 30 1 7 4 5 1 8 5 31 1 9 5 6 1 10 6 32 1 11 6 7 1 12 7 33 1 13 7 2 1 14 7 8 1 15 6 9 1 16 5 10 1 17 4 11 1 18 11 12 1 19 12 34 1 20 12 13 1 21 13 14 1 22 14 35 1 23 14 15 1 24 15 16 1 25 16 17 1 26 17 36 1 27 17 12 1 28 17 18 1 29 14 19 1 30 19 20 1 31 19 21 1 32 3 22 1 33 1 23 1 34 1 24 1 35 24 25 2 36 24 26 1 37 26 27 1 38 8 37 1 39 9 38 1 40 10 39 1 41 10 40 1 42 10 41 1 43 15 42 1 44 15 43 1 45 16 44 1 46 16 45 1 47 18 46 1 48 18 47 1 49 18 48 1 50 19 49 1 51 20 50 1 52 20 51 1 53 20 52 1 54 21 53 1 55 21 54 1 56 21 55 1 57 22 56 1 58 23 57 1 59 23 58 1 60 23 59 1 61 26 60 1 62 26 61 1 63 27 62 1 64 27 63 1 65 27 64 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 27 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:38 2004 @MOLECULE 26 27 1 50 51 1 0 0 SMALL GASTEIGER @ATOM 1 C1 -1.4121 3.3289 -1.0727 C.3 1 <1> -0.0342 2 C2 -0.4007 2.6501 0.1698 C.ar 1 <1> -0.0108 3 C3 0.9906 2.7846 0.0910 C.ar 1 <1> -0.0224 4 C4 1.8044 2.2385 1.0907 C.ar 1 <1> 0.0423 5 C5 1.2269 1.5578 2.1693 C.ar 1 <1> -0.0362 6 C6 -0.1644 1.4233 2.2481 C.ar 1 <1> -0.0246 7 C7 -0.9782 1.9695 1.2484 C.ar 1 <1> 0.0755 8 O8 -2.3396 1.8378 1.3255 O.3 1 <1> -0.3426 9 C9 -2.9301 0.6477 0.7964 C.3 1 <1> 0.1409 10 C10 -4.4292 0.7115 0.9656 C.2 1 <1> 0.2778 11 O11 -4.9461 1.7015 1.4565 O.2 1 <1> -0.2942 12 O12 -5.1976 -0.3270 0.5736 O.3 1 <1> -0.3018 13 C13 -6.6124 -0.2202 0.7516 C.3 1 <1> 0.0539 14 C14 -7.2860 -1.4936 0.2482 C.3 1 <1> -0.0424 15 C15 3.2752 2.3807 1.0074 C.2 1 <1> 0.1808 16 O16 3.8116 3.4336 1.3488 O.2 1 <1> -0.3366 17 C17 4.1006 1.2559 0.5133 C.ar 1 <1> 0.0396 18 C18 4.6090 1.2809 -0.7909 C.ar 1 <1> -0.0282 19 C19 5.3898 0.2169 -1.2583 C.ar 1 <1> 0.0333 20 C20 5.6621 -0.8719 -0.4215 C.ar 1 <1> 0.0755 21 C21 5.1537 -0.8968 0.8827 C.ar 1 <1> -0.0247 22 C22 4.3730 0.1671 1.3501 C.ar 1 <1> -0.0364 23 O23 6.4262 -1.9131 -0.8788 O.3 1 <1> -0.3735 24 C24 5.9381 0.2438 -2.6649 C.3 1 <1> -0.0042 25 N25 7.2825 0.8383 -2.6555 N.4 1 <1> 0.2224 26 C26 1.7083 3.6306 -1.2495 C.3 1 <1> -0.0354 27 H27 -0.7758 3.8182 -1.8249 H 1 <1> 0.0285 28 H28 -1.9941 2.5324 -1.5594 H 1 <1> 0.0285 29 H29 -2.0910 4.0766 -0.6369 H 1 <1> 0.0285 30 H30 1.8570 1.1349 2.9434 H 1 <1> 0.0679 31 H31 -0.6115 0.8962 3.0832 H 1 <1> 0.0691 32 H32 -2.6962 0.5597 -0.2748 H 1 <1> 0.0700 33 H33 -2.5479 -0.2306 1.3372 H 1 <1> 0.0700 34 H34 -6.8455 -0.0923 1.8189 H 1 <1> 0.0544 35 H35 -6.9969 0.6363 0.1785 H 1 <1> 0.0544 36 H36 -8.3732 -1.4032 0.3887 H 1 <1> 0.0250 37 H37 -7.0735 -1.6324 -0.8221 H 1 <1> 0.0250 38 H38 -6.9221 -2.3610 0.8184 H 1 <1> 0.0250 39 H39 4.3981 2.1240 -1.4388 H 1 <1> 0.0684 40 H40 5.3646 -1.7399 1.5306 H 1 <1> 0.0691 41 H41 3.9794 0.1478 2.3599 H 1 <1> 0.0679 42 H42 6.6861 -1.7356 -1.7751 H 1 <1> 0.1947 43 H43 6.0048 -0.7810 -3.0589 H 1 <1> 0.0874 44 H44 5.2847 0.8512 -3.3084 H 1 <1> 0.0874 45 H45 7.6415 0.8527 -3.5973 H 1 <1> 0.1998 46 H46 7.2382 1.7829 -2.3067 H 1 <1> 0.1998 47 H47 7.8980 0.2872 -2.0781 H 1 <1> 0.1998 48 H48 0.9102 3.9812 -1.9204 H 1 <1> 0.0285 49 H49 2.2764 4.4988 -0.8843 H 1 <1> 0.0285 50 H50 2.3735 2.9547 -1.8069 H 1 <1> 0.0285 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 12 13 1 14 13 14 1 15 4 15 1 16 15 16 2 17 15 17 1 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 20 21 ar 22 21 22 ar 23 22 17 ar 24 20 23 1 25 19 24 1 26 24 25 1 27 3 26 1 28 1 27 1 29 1 28 1 30 1 29 1 31 5 30 1 32 6 31 1 33 9 32 1 34 9 33 1 35 13 34 1 36 13 35 1 37 14 36 1 38 14 37 1 39 14 38 1 40 18 39 1 41 21 40 1 42 22 41 1 43 23 42 1 44 24 43 1 45 24 44 1 46 25 45 1 47 25 46 1 48 25 47 1 49 26 48 1 50 26 49 1 51 26 50 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 20 21 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:38 2004 @MOLECULE 20 21 1 41 42 1 0 0 SMALL GASTEIGER @ATOM 1 C1 6.6893 -0.7359 1.9337 C.3 1 <1> -0.0379 2 C2 5.1815 -0.6157 1.0735 C.ar 1 <1> -0.0388 3 C3 4.3480 0.4913 1.2733 C.ar 1 <1> -0.0079 4 C4 3.1348 0.5880 0.5812 C.ar 1 <1> 0.0150 5 C5 2.3013 1.6949 0.7809 C.ar 1 <1> 0.1174 6 C6 2.6809 2.7052 1.6727 C.ar 1 <1> -0.0298 7 C7 3.8941 2.6085 2.3648 C.ar 1 <1> -0.0555 8 C8 4.7276 1.5015 2.1651 C.ar 1 <1> -0.0497 9 S9 0.7069 1.8220 -0.1286 S.o2 1 <1> 0.0378 10 O10 0.9620 1.8564 -1.5353 O.2 1 <1> -0.2101 11 O11 0.0292 3.0190 0.2623 O.2 1 <1> -0.2101 12 N12 -0.2924 0.4360 0.2493 N.am 1 <1> -0.2291 13 C13 -1.5511 0.5190 -0.5054 C.3 1 <1> 0.0453 14 C14 -2.3925 -0.7266 -0.2311 C.3 1 <1> -0.0260 15 C15 -3.6798 -0.6626 -1.0519 C.3 1 <1> -0.0107 16 C16 -4.5153 -1.9143 -0.7875 C.3 1 <1> -0.0353 17 N17 -5.7822 -1.8231 -1.5274 N.4 1 <1> 0.2185 18 C18 2.7552 -0.4223 -0.3106 C.ar 1 <1> -0.0481 19 C19 3.5887 -1.5292 -0.5103 C.ar 1 <1> -0.0572 20 C20 4.8019 -1.6259 0.1817 C.ar 1 <1> -0.0545 21 H21 7.1943 -1.6687 1.6425 H 1 <1> 0.0280 22 H22 7.3360 0.1163 1.6780 H 1 <1> 0.0280 23 H23 6.5025 -0.7530 3.0175 H 1 <1> 0.0280 24 H24 2.0355 3.5623 1.8273 H 1 <1> 0.0659 25 H25 4.1881 3.3907 3.0553 H 1 <1> 0.0638 26 H26 5.6669 1.4266 2.7010 H 1 <1> 0.0644 27 H27 -0.0454 -0.2988 0.8810 H 1 <1> 0.2058 28 H28 -2.1173 1.4077 -0.1898 H 1 <1> 0.0543 29 H29 -1.3370 0.5738 -1.5829 H 1 <1> 0.0543 30 H30 -1.8307 -1.6272 -0.5196 H 1 <1> 0.0288 31 H31 -2.6530 -0.7731 0.8366 H 1 <1> 0.0288 32 H32 -4.2638 0.2231 -0.7614 H 1 <1> 0.0317 33 H33 -3.4369 -0.6166 -2.1237 H 1 <1> 0.0317 34 H34 -3.9684 -2.8064 -1.1267 H 1 <1> 0.0813 35 H35 -4.7357 -1.9955 0.2871 H 1 <1> 0.0813 36 H36 -6.3274 -2.6518 -1.3480 H 1 <1> 0.1994 37 H37 -6.3019 -1.0157 -1.2209 H 1 <1> 0.1994 38 H38 -5.5988 -1.7586 -2.5164 H 1 <1> 0.1994 39 H39 1.8159 -0.3474 -0.8465 H 1 <1> 0.0645 40 H40 3.2947 -2.3115 -1.2008 H 1 <1> 0.0638 41 H41 5.4473 -2.4830 0.0270 H 1 <1> 0.0640 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 3 ar 9 5 9 1 10 9 10 2 11 9 11 2 12 9 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 4 18 ar 19 18 19 ar 20 19 20 ar 21 20 2 ar 22 1 21 1 23 1 22 1 24 1 23 1 25 6 24 1 26 7 25 1 27 8 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 14 31 1 33 15 32 1 34 15 33 1 35 16 34 1 36 16 35 1 37 17 36 1 38 17 37 1 39 17 38 1 40 18 39 1 41 19 40 1 42 20 41 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 20 22 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:38 2004 @MOLECULE 20 22 1 34 36 1 0 0 SMALL GASTEIGER @ATOM 1 N1 2.7856 -3.4991 0.5053 N.am 1 <1> -0.2355 2 C2 1.4327 -3.5842 0.6143 C.2 1 <1> 0.1791 3 N3 0.6328 -3.0774 -0.3053 N.2 1 <1> -0.2528 4 C4 1.1582 -2.4311 -1.4305 C.2 1 <1> 0.1561 5 N5 0.5627 -1.8365 -2.4989 N.pl3 1 <1> -0.2549 6 C6 1.5393 -1.3573 -3.3152 C.2 1 <1> 0.0865 7 N7 2.7137 -1.6387 -2.7823 N.2 1 <1> -0.2635 8 C8 2.4852 -2.3223 -1.5821 C.2 1 <1> 0.1578 9 C9 3.3575 -2.8999 -0.5353 C.2 1 <1> 0.2658 10 O10 4.5821 -2.8276 -0.6255 O.2 1 <1> -0.3216 11 C11 -0.8849 -1.7301 -2.7310 C.3 1 <1> 0.0476 12 C12 -1.3994 -0.4158 -2.1457 C.3 1 <1> 0.0212 13 C13 -0.4782 0.7548 -2.1123 C.3 1 <1> -0.0074 14 C14 -0.8358 0.0518 -0.8482 C.3 1 <1> -0.0374 15 C15 -1.0597 2.1457 -2.3609 C.3 1 <1> 0.0477 16 O16 -0.1974 3.1323 -1.7883 O.3 1 <1> -0.3947 17 C17 -2.8807 -0.1681 -2.4270 C.3 1 <1> 0.0522 18 O18 -3.5570 -1.4212 -2.5587 O.3 1 <1> -0.3944 19 N19 0.8913 -4.2061 1.6959 N.pl3 1 <1> -0.3256 20 H20 0.5288 0.6329 -2.5058 H 1 <1> 0.0330 21 H21 3.3613 -3.8945 1.2210 H 1 <1> 0.1995 22 H22 1.3789 -0.8286 -4.2537 H 1 <1> 0.1020 23 H23 -1.0914 -1.7437 -3.8113 H 1 <1> 0.0551 24 H24 -1.4039 -2.5661 -2.2394 H 1 <1> 0.0551 25 H25 -0.0876 -0.5651 -0.3290 H 1 <1> 0.0276 26 H26 -1.4961 0.5372 -0.1145 H 1 <1> 0.0276 27 H27 -1.1406 2.3283 -3.4426 H 1 <1> 0.0560 28 H28 -2.0516 2.2246 -1.8920 H 1 <1> 0.0560 29 H29 -0.5651 3.9938 -1.9467 H 1 <1> 0.2094 30 H30 -3.3298 0.3930 -1.5943 H 1 <1> 0.0563 31 H31 -2.9930 0.3972 -3.3639 H 1 <1> 0.0563 32 H32 -4.4767 -1.2594 -2.7333 H 1 <1> 0.2094 33 H33 -0.1319 -4.2773 1.7904 H 1 <1> 0.1653 34 H34 1.5045 -4.6059 2.4205 H 1 <1> 0.1653 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 7 8 1 8 8 4 2 9 8 9 1 10 9 1 1 11 9 10 2 12 5 11 1 13 11 12 1 14 12 13 1 15 13 20 1 16 13 14 1 17 14 12 1 18 13 15 1 19 15 16 1 20 12 17 1 21 17 18 1 22 2 19 1 23 1 21 1 24 6 22 1 25 11 23 1 26 11 24 1 27 14 25 1 28 14 26 1 29 15 27 1 30 15 28 1 31 16 29 1 32 17 30 1 33 17 31 1 34 18 32 1 35 19 33 1 36 19 34 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 41 46 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:38 2004 @MOLECULE 41 46 1 73 78 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.4133 -3.6612 -3.0573 N.4 1 <1> 0.2351 2 C2 -0.6358 -2.7886 -2.5108 C.3 1 <1> 0.0123 3 C3 -0.8113 -1.5511 -3.4105 C.3 1 <1> 0.0440 4 C4 -2.0673 -0.7491 -3.0223 C.3 1 <1> 0.1664 5 O5 -3.2344 -1.5754 -3.0216 O.3 1 <1> -0.3454 6 C6 -3.1263 -2.6270 -2.0585 C.3 1 <1> 0.0900 7 C7 -1.9533 -3.5738 -2.3735 C.3 1 <1> 0.1235 8 O8 -1.8234 -4.5286 -1.3169 O.3 1 <1> -0.3836 9 C9 -4.4310 -3.4165 -2.0023 C.3 1 <1> -0.0359 10 O10 -2.2453 0.3457 -3.9249 O.3 1 <1> -0.3318 11 C11 -3.1099 1.4028 -3.5008 C.3 1 <1> 0.1711 12 C12 -3.2215 2.4461 -4.6116 C.3 1 <1> 0.1203 13 O13 -2.2036 3.3718 -4.7567 O.3 1 <1> -0.3681 14 C14 -2.2473 2.3974 -5.7378 C.3 1 <1> 0.0778 15 C15 -4.4951 0.8356 -3.1938 C.3 1 <1> 0.0830 16 O16 -4.9187 0.0007 -4.2747 O.3 1 <1> -0.3915 17 C17 -2.5437 2.0484 -2.2588 C.2 1 <1> 0.0961 18 C18 -3.3808 2.6641 -1.4127 C.2 1 <1> 0.0314 19 C19 -2.8562 3.3063 -0.1868 C.2 1 <1> 0.1818 20 C20 -1.3948 3.2242 0.0321 C.ar 1 <1> 0.0716 21 C21 -0.5949 2.5603 -0.9056 C.ar 1 <1> 0.1029 22 C22 0.7888 2.4755 -0.7104 C.ar 1 <1> 0.0827 23 C23 1.3727 3.0547 0.4225 C.ar 1 <1> 0.0590 24 C24 0.5728 3.7187 1.3603 C.ar 1 <1> -0.0301 25 C25 -0.8109 3.8035 1.1650 C.ar 1 <1> -0.0208 26 C26 -1.6736 4.5196 2.1764 C.3 1 <1> -0.0344 27 C27 2.8345 2.9711 0.6389 C.2 1 <1> 0.1850 28 C28 3.6585 2.2639 -0.3667 C.ar 1 <1> 0.0577 29 C29 3.0805 1.6827 -1.5016 C.ar 1 <1> 0.0818 30 C30 3.8855 1.0200 -2.4358 C.ar 1 <1> 0.0845 31 C31 5.2687 0.9386 -2.2351 C.ar 1 <1> -0.0228 32 C32 5.8467 1.5198 -1.1002 C.ar 1 <1> -0.0471 33 C33 5.0417 2.1825 -0.1660 C.ar 1 <1> -0.0352 34 O34 3.3199 0.4513 -3.5464 O.3 1 <1> -0.3720 35 C35 1.6182 1.7696 -1.7125 C.2 1 <1> 0.1891 36 O36 1.0997 1.2625 -2.7060 O.2 1 <1> -0.3357 37 O37 3.3530 3.4781 1.6323 O.2 1 <1> -0.3359 38 O38 -1.1705 1.9821 -2.0347 O.3 1 <1> -0.3244 39 O39 -3.5975 3.8794 0.6100 O.2 1 <1> -0.3359 40 C40 1.5939 -2.8541 -3.3977 C.3 1 <1> -0.0430 41 C41 0.7825 -4.6708 -2.0547 C.3 1 <1> -0.0430 42 H42 0.0720 -4.1324 -3.8804 H 1 <1> 0.2031 43 H43 -0.3390 -2.4563 -1.5051 H 1 <1> 0.0879 44 H44 0.0658 -0.8958 -3.3044 H 1 <1> 0.0370 45 H45 -0.9145 -1.8730 -4.4572 H 1 <1> 0.0370 46 H46 -1.9254 -0.3362 -2.0127 H 1 <1> 0.0912 47 H47 -2.9596 -2.1794 -1.0676 H 1 <1> 0.0622 48 H48 -2.1584 -4.1117 -3.3108 H 1 <1> 0.0676 49 H49 -2.6374 -5.0114 -1.2345 H 1 <1> 0.2102 50 H50 -4.3314 -4.2203 -1.2580 H 1 <1> 0.0255 51 H51 -5.2577 -2.7543 -1.7058 H 1 <1> 0.0255 52 H52 -4.6420 -3.8628 -2.9853 H 1 <1> 0.0255 53 H53 -4.2724 2.7165 -4.7917 H 1 <1> 0.0654 54 H54 -2.5750 2.6460 -6.7579 H 1 <1> 0.0587 55 H55 -1.4865 1.6037 -5.7713 H 1 <1> 0.0587 56 H56 -4.4564 0.2343 -2.2736 H 1 <1> 0.0592 57 H57 -5.2166 1.6573 -3.0748 H 1 <1> 0.0592 58 H58 -5.7799 -0.3481 -4.0770 H 1 <1> 0.2095 59 H59 -4.4481 2.6920 -1.6273 H 1 <1> 0.0805 60 H60 1.0249 4.1671 2.2376 H 1 <1> 0.0701 61 H61 -1.0343 4.9016 2.9859 H 1 <1> 0.0287 62 H62 -2.1892 5.3652 1.6979 H 1 <1> 0.0287 63 H63 -2.4109 3.8225 2.6010 H 1 <1> 0.0287 64 H64 5.8921 0.4256 -2.9585 H 1 <1> 0.0703 65 H65 6.9176 1.4567 -0.9448 H 1 <1> 0.0681 66 H66 5.4893 2.6326 0.7127 H 1 <1> 0.0691 67 H67 2.3816 0.5985 -3.5254 H 1 <1> 0.1951 68 H68 2.3735 -3.5142 -3.8056 H 1 <1> 0.0778 69 H69 1.3286 -2.1024 -4.1556 H 1 <1> 0.0778 70 H70 1.9812 -2.3571 -2.4961 H 1 <1> 0.0778 71 H71 -0.1058 -5.2699 -1.8058 H 1 <1> 0.0778 72 H72 1.5603 -5.3348 -2.4598 H 1 <1> 0.0778 73 H73 1.1487 -4.1772 -1.1425 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 2 1 8 7 8 1 9 6 9 1 10 4 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 12 1 16 11 15 1 17 15 16 1 18 11 17 1 19 17 18 2 20 18 19 1 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 20 ar 28 25 26 1 29 23 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 33 28 ar 37 30 34 1 38 29 35 1 39 35 22 1 40 35 36 2 41 27 37 2 42 21 38 1 43 38 17 1 44 19 39 2 45 1 40 1 46 1 41 1 47 1 42 1 48 2 43 1 49 3 44 1 50 3 45 1 51 4 46 1 52 6 47 1 53 7 48 1 54 8 49 1 55 9 50 1 56 9 51 1 57 9 52 1 58 12 53 1 59 14 54 1 60 14 55 1 61 15 56 1 62 15 57 1 63 16 58 1 64 18 59 1 65 24 60 1 66 26 61 1 67 26 62 1 68 26 63 1 69 31 64 1 70 32 65 1 71 33 66 1 72 34 67 1 73 40 68 1 74 40 69 1 75 40 70 1 76 41 71 1 77 41 72 1 78 41 73 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 27 29 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:39 2004 @MOLECULE 27 29 1 51 53 1 0 0 SMALL GASTEIGER @ATOM 1 C1 -2.0731 2.7522 2.4331 C.3 1 <1> -0.0342 2 C2 -0.8466 1.8659 1.5741 C.ar 1 <1> -0.0105 3 C3 -1.2131 0.8819 0.6482 C.ar 1 <1> 0.0792 4 C4 -0.2263 0.1687 -0.0429 C.ar 1 <1> -0.0071 5 C5 1.1270 0.4396 0.1919 C.ar 1 <1> -0.0329 6 C6 1.4935 1.4236 1.1179 C.ar 1 <1> 0.0425 7 C7 0.5067 2.1368 1.8090 C.ar 1 <1> -0.0223 8 C8 0.9622 3.3597 2.9598 C.3 1 <1> -0.0354 9 C9 2.9241 1.7100 1.3662 C.2 1 <1> 0.1808 10 O10 3.2783 2.8445 1.6830 O.2 1 <1> -0.3366 11 C11 3.9287 0.6313 1.2332 C.ar 1 <1> 0.0396 12 C12 4.5969 0.4431 0.0174 C.ar 1 <1> -0.0282 13 C13 5.5471 -0.5773 -0.1084 C.ar 1 <1> 0.0333 14 C14 5.8292 -1.4095 0.9815 C.ar 1 <1> 0.0755 15 C15 5.1610 -1.2212 2.1973 C.ar 1 <1> -0.0247 16 C16 4.2107 -0.2008 2.3231 C.ar 1 <1> -0.0364 17 O17 6.7590 -2.4080 0.8584 O.3 1 <1> -0.3735 18 C18 6.2678 -0.7804 -1.4197 C.3 1 <1> -0.0042 19 N19 7.5383 -0.0412 -1.4001 N.4 1 <1> 0.2224 20 C20 -0.9465 -0.8006 -0.9494 C.3 1 <1> 0.0160 21 C21 -2.3819 -0.2428 -0.9363 C.3 1 <1> 0.1560 22 O22 -2.4747 0.4841 0.2917 O.3 1 <1> -0.3387 23 C23 -3.4101 -1.3461 -1.0109 C.2 1 <1> 0.2813 24 O24 -3.5952 -2.0735 -0.0491 O.2 1 <1> -0.2939 25 O25 -4.1246 -1.5276 -2.1418 O.3 1 <1> -0.3016 26 C26 -5.0985 -2.5745 -2.1599 C.3 1 <1> 0.0539 27 C27 -5.7706 -2.6205 -3.5292 C.3 1 <1> -0.0424 28 H28 -3.0632 2.3964 2.1120 H 1 <1> 0.0285 29 H29 -1.9668 2.5868 3.5154 H 1 <1> 0.0285 30 H30 -1.9877 3.8254 2.2075 H 1 <1> 0.0285 31 H31 1.8911 -0.1125 -0.3433 H 1 <1> 0.0682 32 H32 2.0597 3.4217 3.0010 H 1 <1> 0.0285 33 H33 0.5598 4.3353 2.6495 H 1 <1> 0.0285 34 H34 0.5807 3.0967 3.9574 H 1 <1> 0.0285 35 H35 4.3785 1.0875 -0.8265 H 1 <1> 0.0684 36 H36 5.3794 -1.8655 3.0413 H 1 <1> 0.0691 37 H37 3.6933 -0.0551 3.2644 H 1 <1> 0.0679 38 H38 7.1120 -2.3949 -0.0235 H 1 <1> 0.1947 39 H39 6.4802 -1.8496 -1.5669 H 1 <1> 0.0874 40 H40 5.6493 -0.4034 -2.2476 H 1 <1> 0.0874 41 H41 8.0132 -0.1816 -2.2781 H 1 <1> 0.1998 42 H42 7.3613 0.9434 -1.2765 H 1 <1> 0.1998 43 H43 8.1227 -0.3818 -0.6528 H 1 <1> 0.1998 44 H44 -0.5327 -0.7870 -1.9685 H 1 <1> 0.0354 45 H45 -0.9230 -1.8247 -0.5487 H 1 <1> 0.0354 46 H46 -2.5421 0.4276 -1.7935 H 1 <1> 0.0740 47 H47 -4.6100 -3.5417 -1.9704 H 1 <1> 0.0544 48 H48 -5.8644 -2.3847 -1.3936 H 1 <1> 0.0544 49 H49 -6.5177 -3.4279 -3.5345 H 1 <1> 0.0250 50 H50 -6.2752 -1.6643 -3.7317 H 1 <1> 0.0250 51 H51 -5.0208 -2.8213 -4.3085 H 1 <1> 0.0250 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 1 9 6 9 1 10 9 10 2 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 11 ar 18 14 17 1 19 13 18 1 20 18 19 1 21 4 20 1 22 20 21 1 23 21 22 1 24 22 3 1 25 21 23 1 26 23 24 2 27 23 25 1 28 25 26 1 29 26 27 1 30 1 28 1 31 1 29 1 32 1 30 1 33 5 31 1 34 8 32 1 35 8 33 1 36 8 34 1 37 12 35 1 38 15 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 18 40 1 43 19 41 1 44 19 42 1 45 19 43 1 46 20 44 1 47 20 45 1 48 21 46 1 49 26 47 1 50 26 48 1 51 27 49 1 52 27 50 1 53 27 51 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 23 26 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:39 2004 @MOLECULE 23 26 1 34 37 1 0 0 SMALL GASTEIGER @ATOM 1 F1 3.5872 2.2178 -1.1028 F 1 <1> -0.2266 2 C2 4.1131 1.0991 -0.5603 C.ar 1 <1> 0.1265 3 C3 3.3822 0.3690 0.3846 C.ar 1 <1> 0.0485 4 C4 3.9275 -0.7912 0.9472 C.ar 1 <1> -0.0413 5 C5 5.2038 -1.2213 0.5649 C.ar 1 <1> -0.0543 6 C6 5.9347 -0.4912 -0.3799 C.ar 1 <1> -0.0527 7 C7 5.3894 0.6690 -0.9425 C.ar 1 <1> -0.0221 8 C8 2.0329 0.8237 0.7886 C.2 1 <1> 0.1104 9 N9 1.7623 1.7578 1.6811 N.2 1 <1> -0.1597 10 O10 0.3767 1.9178 1.8006 O.3 1 <1> -0.2402 11 C11 -0.2525 1.0303 0.9306 C.ar 1 <1> 0.1203 12 C12 0.7472 0.3119 0.2639 C.ar 1 <1> 0.0536 13 C13 0.3985 -0.6606 -0.6810 C.ar 1 <1> -0.0278 14 C14 -0.9498 -0.9146 -0.9591 C.ar 1 <1> -0.0023 15 C15 -1.9495 -0.1962 -0.2925 C.ar 1 <1> 0.0859 16 C16 -1.6008 0.7763 0.6524 C.ar 1 <1> 0.0209 17 C17 -2.8433 1.6692 1.4810 C.3 1 <1> -0.0303 18 O18 -3.2039 -0.5771 -0.6904 O.3 1 <1> -0.3478 19 C19 -3.0815 -1.2951 -1.9210 C.3 1 <1> 0.0956 20 C20 -1.6525 -1.8687 -1.8951 C.3 1 <1> 0.0073 21 C21 -4.1188 -2.3863 -2.0360 C.2 1 <1> 0.0698 22 O22 -4.3333 -3.1262 -1.0900 O.co2 1 <1> -0.5440 23 O23 -4.7936 -2.5397 -3.1601 O.co2 1 <1> -0.5440 24 H24 3.3616 -1.3565 1.6788 H 1 <1> 0.0663 25 H25 5.6261 -2.1197 1.0005 H 1 <1> 0.0654 26 H26 6.9229 -0.8242 -0.6759 H 1 <1> 0.0654 27 H27 5.9554 1.2343 -1.6740 H 1 <1> 0.0680 28 H28 1.1725 -1.2169 -1.1972 H 1 <1> 0.0712 29 H29 -3.8269 1.3269 1.1269 H 1 <1> 0.0290 30 H30 -2.7719 1.4940 2.5646 H 1 <1> 0.0290 31 H31 -2.7395 2.7432 1.2671 H 1 <1> 0.0290 32 H32 -3.2083 -0.6161 -2.7770 H 1 <1> 0.0613 33 H33 -1.6336 -2.8927 -1.4938 H 1 <1> 0.0350 34 H34 -1.1890 -1.8481 -2.8924 H 1 <1> 0.0350 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 3 8 1 9 8 9 2 10 9 10 1 11 10 11 1 12 11 12 ar 13 12 8 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 11 ar 19 16 17 1 20 15 18 1 21 18 19 1 22 19 20 1 23 20 14 1 24 19 21 1 25 21 22 1 26 21 23 1 27 4 24 1 28 5 25 1 29 6 26 1 30 7 27 1 31 13 28 1 32 17 29 1 33 17 30 1 34 17 31 1 35 19 32 1 36 20 33 1 37 20 34 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 16 18 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:39 2004 @MOLECULE 16 18 1 34 36 1 0 0 SMALL GASTEIGER @ATOM 1 N1 3.2795 -0.5703 -0.3609 N.4 1 <1> 0.2338 2 C2 2.8832 0.7198 -0.9435 C.3 1 <1> -0.0284 3 C3 1.3443 0.7186 -0.8846 C.3 1 <1> 0.0121 4 C4 0.3542 1.8887 -1.0335 C.3 1 <1> -0.0397 5 C5 -1.0836 1.3583 -1.1858 C.3 1 <1> -0.0202 6 C6 -1.4318 0.2713 -0.1972 C.ar 1 <1> -0.0015 7 C7 -0.4501 -0.4109 0.5314 C.ar 1 <1> -0.0198 8 C8 -0.8200 -1.4121 1.4374 C.ar 1 <1> -0.0419 9 C9 -2.1715 -1.7310 1.6149 C.ar 1 <1> -0.0191 10 C10 -3.1533 -1.0488 0.8864 C.ar 1 <1> 0.0989 11 C11 -2.7834 -0.0476 -0.0197 C.ar 1 <1> 0.1021 12 O12 -3.7441 0.6199 -0.7326 O.3 1 <1> -0.3698 13 O13 -4.4759 -1.3609 1.0601 O.3 1 <1> -0.3700 14 C14 1.0202 -0.1043 0.3760 C.3 1 <1> 0.0366 15 C15 2.2192 -1.0580 0.5328 C.3 1 <1> -0.0239 16 C16 4.5245 -0.4014 0.4022 C.3 1 <1> -0.0431 17 H17 3.4402 -1.2408 -1.0961 H 1 <1> 0.2031 18 H18 3.2828 1.5578 -0.3536 H 1 <1> 0.0817 19 H19 3.2209 0.8011 -1.9872 H 1 <1> 0.0817 20 H20 1.0677 0.0821 -1.7380 H 1 <1> 0.0361 21 H21 0.4007 2.5275 -0.1393 H 1 <1> 0.0274 22 H22 0.6091 2.4762 -1.9278 H 1 <1> 0.0274 23 H23 -1.7868 2.1904 -1.0341 H 1 <1> 0.0324 24 H24 -1.2042 0.9452 -2.1981 H 1 <1> 0.0324 25 H25 -0.0599 -1.9404 2.0015 H 1 <1> 0.0696 26 H26 -2.4578 -2.5062 2.3164 H 1 <1> 0.0716 27 H27 -4.5986 0.2816 -0.4921 H 1 <1> 0.1956 28 H28 -4.5478 -2.0549 1.7048 H 1 <1> 0.1956 29 H29 1.1783 0.5813 1.2215 H 1 <1> 0.0416 30 H30 2.5823 -1.0500 1.5711 H 1 <1> 0.0821 31 H31 1.9364 -2.0805 0.2423 H 1 <1> 0.0821 32 H32 5.3120 -0.0365 -0.2736 H 1 <1> 0.0777 33 H33 4.3744 0.3332 1.2070 H 1 <1> 0.0777 34 H34 4.8370 -1.3661 0.8285 H 1 <1> 0.0777 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 11 ar 11 11 6 ar 12 11 12 1 13 10 13 1 14 7 14 1 15 14 3 1 16 14 15 1 17 15 1 1 18 1 16 1 19 1 17 1 20 2 18 1 21 2 19 1 22 3 20 1 23 4 21 1 24 4 22 1 25 5 23 1 26 5 24 1 27 8 25 1 28 9 26 1 29 12 27 1 30 13 28 1 31 14 29 1 32 15 30 1 33 15 31 1 34 16 32 1 35 16 33 1 36 16 34 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 20 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:39 2004 @MOLECULE 20 19 1 41 40 1 0 0 SMALL GASTEIGER @ATOM 1 P1 -4.8849 0.3638 1.4018 P.3 1 <1> -0.0481 2 O2 -5.3173 -0.4212 2.5544 O.co2 1 <1> -0.6497 3 O3 -6.1147 1.1338 0.8021 O.co2 1 <1> -0.6497 4 O4 -4.2848 -0.5938 0.3119 O.co2 1 <1> -0.6497 5 C5 -3.6300 1.5465 1.9180 C.2 1 <1> -0.0057 6 C6 -3.8575 2.8613 1.7948 C.2 1 <1> -0.0899 7 C7 -2.3210 1.0571 2.4897 C.3 1 <1> -0.0071 8 N8 -1.3353 0.9182 1.4081 N.4 1 <1> 0.2378 9 C9 -0.0756 0.3961 1.9572 C.3 1 <1> 0.0455 10 C10 0.9521 0.2995 0.8551 C.2 1 <1> 0.2392 11 O11 0.6705 0.6717 -0.2828 O.2 1 <1> -0.3327 12 N12 2.1619 -0.1882 1.1149 N.am 1 <1> -0.2824 13 C13 3.1762 -0.2427 0.0523 C.3 1 <1> 0.1150 14 C14 3.5681 -1.6972 -0.2037 C.3 1 <1> -0.0182 15 C15 4.1854 -1.8209 -1.5960 C.3 1 <1> -0.0441 16 C16 4.1271 -3.2764 -2.0508 C.3 1 <1> -0.0626 17 C17 5.6395 -1.3601 -1.5504 C.3 1 <1> -0.0626 18 C18 4.3952 0.5393 0.4795 C.2 1 <1> 0.2158 19 O19 5.0718 0.1524 1.4310 O.2 1 <1> -0.3362 20 N20 4.7374 1.6465 -0.1732 N.am 1 <1> -0.3113 21 H21 -3.0983 3.5769 2.1071 H 1 <1> 0.0540 22 H22 -4.8016 3.2142 1.3824 H 1 <1> 0.0540 23 H23 -1.9418 1.7808 3.2261 H 1 <1> 0.0867 24 H24 -2.4658 0.0769 2.9674 H 1 <1> 0.0867 25 H25 -1.6794 0.2749 0.7126 H 1 <1> 0.2023 26 H26 -1.1601 1.8174 0.9878 H 1 <1> 0.2023 27 H27 0.3011 1.0746 2.7367 H 1 <1> 0.0930 28 H28 -0.2398 -0.6061 2.3796 H 1 <1> 0.0930 29 H29 2.3815 -0.5178 2.0331 H 1 <1> 0.1798 30 H30 2.7755 0.2039 -0.8696 H 1 <1> 0.0664 31 H31 4.3073 -2.0214 0.5435 H 1 <1> 0.0296 32 H32 2.6760 -2.3386 -0.1515 H 1 <1> 0.0296 33 H33 3.6358 -1.1854 -2.3060 H 1 <1> 0.0296 34 H34 4.5731 -3.3565 -3.0531 H 1 <1> 0.0232 35 H35 4.6955 -3.9101 -1.3542 H 1 <1> 0.0232 36 H36 3.0811 -3.6136 -2.0963 H 1 <1> 0.0232 37 H37 5.6725 -0.3108 -1.2219 H 1 <1> 0.0232 38 H38 6.2062 -1.9766 -0.8372 H 1 <1> 0.0232 39 H39 6.0887 -1.4363 -2.5516 H 1 <1> 0.0232 40 H40 5.5447 2.1644 0.1097 H 1 <1> 0.1751 41 H41 4.1874 1.9611 -0.9469 H 1 <1> 0.1751 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 2 11 10 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 15 17 1 17 13 18 1 18 18 19 2 19 18 20 1 20 6 21 1 21 6 22 1 22 7 23 1 23 7 24 1 24 8 25 1 25 8 26 1 26 9 27 1 27 9 28 1 28 12 29 1 29 13 30 1 30 14 31 1 31 14 32 1 32 15 33 1 33 16 34 1 34 16 35 1 35 16 36 1 36 17 37 1 37 17 38 1 38 17 39 1 39 20 40 1 40 20 41 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 20 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:39 2004 @MOLECULE 20 19 1 40 39 1 0 0 SMALL GASTEIGER @ATOM 1 P1 -4.8928 0.1659 0.2823 P.3 1 <1> -0.0770 2 O2 -3.8574 0.9607 0.9363 O.co2 1 <1> -0.6525 3 O3 -6.2770 0.8937 0.4211 O.co2 1 <1> -0.6525 4 O4 -4.9744 -1.2475 0.9609 O.co2 1 <1> -0.6525 5 C5 -4.4860 -0.0293 -1.4736 C.3 1 <1> 0.0015 6 C6 -3.3309 -0.9909 -1.6188 C.2 1 <1> -0.0033 7 C7 -3.5554 -2.3120 -1.6238 C.2 1 <1> -0.0922 8 N8 -2.0626 -0.5163 -1.7445 N.pl3 1 <1> -0.3354 9 C9 -1.3185 -0.7718 -0.5029 C.3 1 <1> 0.0954 10 C10 0.0935 -0.2564 -0.6471 C.2 1 <1> 0.2144 11 O11 0.4383 0.3109 -1.6826 O.2 1 <1> -0.3365 12 N12 0.9643 -0.4158 0.3455 N.am 1 <1> -0.2852 13 C13 2.3306 0.1108 0.2162 C.3 1 <1> 0.1149 14 C14 3.3292 -1.0443 0.2739 C.3 1 <1> -0.0182 15 C15 4.6302 -0.6275 -0.4106 C.3 1 <1> -0.0441 16 C16 5.4296 -1.8723 -0.7849 C.3 1 <1> -0.0626 17 C17 5.4516 0.2371 0.5416 C.3 1 <1> -0.0626 18 C18 2.6082 1.0730 1.3463 C.2 1 <1> 0.2158 19 O19 2.6698 0.6610 2.5037 O.2 1 <1> -0.3362 20 N20 2.7861 2.3659 1.0903 N.am 1 <1> -0.3113 21 H21 -5.3546 -0.4319 -2.0152 H 1 <1> 0.0350 22 H22 -4.1959 0.9425 -1.8996 H 1 <1> 0.0350 23 H23 -2.7223 -3.0055 -1.7285 H 1 <1> 0.0489 24 H24 -4.5709 -2.6921 -1.5231 H 1 <1> 0.0489 25 H25 -1.6823 -0.0500 -2.5804 H 1 <1> 0.1654 26 H26 -1.8034 -0.2516 0.3363 H 1 <1> 0.0612 27 H27 -1.2842 -1.8532 -0.3044 H 1 <1> 0.0612 28 H28 0.6896 -0.8939 1.1797 H 1 <1> 0.1797 29 H29 2.4352 0.6476 -0.7382 H 1 <1> 0.0664 30 H30 3.5443 -1.2994 1.3220 H 1 <1> 0.0296 31 H31 2.9169 -1.9202 -0.2483 H 1 <1> 0.0296 32 H32 4.4057 -0.0420 -1.3144 H 1 <1> 0.0296 33 H33 6.3638 -1.5635 -1.2767 H 1 <1> 0.0232 34 H34 5.6745 -2.4471 0.1204 H 1 <1> 0.0232 35 H35 4.8485 -2.4964 -1.4796 H 1 <1> 0.0232 36 H36 4.8686 1.1316 0.8063 H 1 <1> 0.0232 37 H37 5.6789 -0.3265 1.4585 H 1 <1> 0.0232 38 H38 6.3858 0.5502 0.0526 H 1 <1> 0.0232 39 H39 2.9699 3.0031 1.8387 H 1 <1> 0.1751 40 H40 2.7360 2.7008 0.1494 H 1 <1> 0.1751 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 9 10 1 10 10 11 2 11 10 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 15 17 1 17 13 18 1 18 18 19 2 19 18 20 1 20 5 21 1 21 5 22 1 22 7 23 1 23 7 24 1 24 8 25 1 25 9 26 1 26 9 27 1 27 12 28 1 28 13 29 1 29 14 30 1 30 14 31 1 31 15 32 1 32 16 33 1 33 16 34 1 34 16 35 1 35 17 36 1 36 17 37 1 37 17 38 1 38 20 39 1 39 20 40 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 17 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:39 2004 @MOLECULE 17 19 1 33 35 1 0 0 SMALL GASTEIGER @ATOM 1 N1 3.1299 0.1764 0.1427 N.pl3 1 <1> -0.3184 2 C2 4.1888 -0.5316 -0.5909 C.3 1 <1> 0.0379 3 C3 3.3918 -1.6481 -1.2909 C.3 1 <1> 0.0436 4 N4 2.0071 -1.1558 -1.2604 N.2 1 <1> -0.2995 5 C5 1.9364 -0.1295 -0.4332 C.2 1 <1> 0.0943 6 C6 0.6602 0.6278 -0.1547 C.3 1 <1> 0.0441 7 C7 0.2154 1.3832 -1.4209 C.3 1 <1> -0.0382 8 C8 -1.2129 1.9313 -1.2442 C.3 1 <1> -0.0471 9 C9 -2.2087 0.7780 -1.0213 C.3 1 <1> -0.0206 10 C10 -1.7267 -0.2470 -0.0228 C.ar 1 <1> -0.0013 11 C11 -0.3883 -0.3172 0.3817 C.ar 1 <1> -0.0181 12 C12 0.0124 -1.2851 1.3106 C.ar 1 <1> -0.0417 13 C13 -0.9254 -2.1827 1.8349 C.ar 1 <1> -0.0191 14 C14 -2.2639 -2.1124 1.4304 C.ar 1 <1> 0.0989 15 C15 -2.6645 -1.1445 0.5016 C.ar 1 <1> 0.1021 16 O16 -3.9743 -1.0757 0.1057 O.3 1 <1> -0.3698 17 O17 -3.1816 -2.9907 1.9435 O.3 1 <1> -0.3700 18 H18 3.2680 0.7971 0.9530 H 1 <1> 0.1732 19 H19 4.6778 0.1208 -1.3293 H 1 <1> 0.0522 20 H20 4.9407 -0.9568 0.0901 H 1 <1> 0.0522 21 H21 3.7260 -1.7850 -2.3299 H 1 <1> 0.0476 22 H22 3.4717 -2.5985 -0.7429 H 1 <1> 0.0476 23 H23 0.8546 1.3700 0.6335 H 1 <1> 0.0437 24 H24 0.8960 2.2275 -1.6051 H 1 <1> 0.0276 25 H25 0.2256 0.6985 -2.2817 H 1 <1> 0.0276 26 H26 -1.2462 2.5982 -0.3701 H 1 <1> 0.0269 27 H27 -1.5105 2.4827 -2.1482 H 1 <1> 0.0269 28 H28 -3.1560 1.1939 -0.6478 H 1 <1> 0.0324 29 H29 -2.3766 0.2636 -1.9790 H 1 <1> 0.0324 30 H30 1.0487 -1.3395 1.6238 H 1 <1> 0.0696 31 H31 -0.6152 -2.9321 2.5540 H 1 <1> 0.0716 32 H32 -4.4690 -1.7511 0.5547 H 1 <1> 0.1956 33 H33 -2.7446 -3.5736 2.5532 H 1 <1> 0.1956 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 6 1 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 10 ar 18 15 16 1 19 14 17 1 20 1 18 1 21 2 19 1 22 2 20 1 23 3 21 1 24 3 22 1 25 6 23 1 26 7 24 1 27 7 25 1 28 8 26 1 29 8 27 1 30 9 28 1 31 9 29 1 32 12 30 1 33 13 31 1 34 16 32 1 35 17 33 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 34 37 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:39 2004 @MOLECULE 34 37 1 66 69 1 0 0 SMALL GASTEIGER @ATOM 1 N1 2.7968 1.9756 0.6482 N.pl3 1 <1> -0.2708 2 C2 1.7174 1.6257 -0.2865 C.3 1 <1> 0.0536 3 C3 0.3756 1.4360 0.4451 C.3 1 <1> 0.0499 4 N4 0.0750 2.5426 1.3649 N.am 1 <1> -0.2813 5 C5 1.1656 2.8851 2.2891 C.3 1 <1> 0.0499 6 C6 2.5138 3.0836 1.5719 C.3 1 <1> 0.0536 7 C7 -1.0908 3.1827 1.3613 C.2 1 <1> 0.1958 8 O8 -1.2986 4.0867 2.1691 O.2 1 <1> -0.3384 9 C9 -2.1594 2.7998 0.3654 C.3 1 <1> 0.0254 10 C10 -3.4106 3.6415 0.6120 C.3 1 <1> -0.0433 11 C11 -4.5053 3.2264 -0.3698 C.3 1 <1> -0.0491 12 C12 -5.7417 4.0975 -0.1522 C.3 1 <1> -0.0309 13 C13 -6.8384 3.6587 -1.0928 C.ar 1 <1> -0.0570 14 C14 -6.9190 4.2071 -2.3784 C.ar 1 <1> -0.0663 15 C15 -7.9358 3.8003 -3.2505 C.ar 1 <1> -0.0466 16 C16 -8.8721 2.8451 -2.8370 C.ar 1 <1> 0.0299 17 C17 -8.7916 2.2968 -1.5514 C.ar 1 <1> -0.0466 18 C18 -7.7747 2.7036 -0.6793 C.ar 1 <1> -0.0663 19 N19 -9.8904 2.4377 -3.7104 N.pl3 1 <1> -0.3462 20 C20 4.0332 1.2875 0.6582 C.ar 1 <1> 0.2074 21 N21 4.1669 0.1839 1.4064 N.ar 1 <1> -0.2382 22 C22 5.3245 -0.4903 1.4375 C.ar 1 <1> 0.0675 23 C23 6.4072 -0.0331 0.6768 C.ar 1 <1> 0.0517 24 C24 6.2345 1.1228 -0.0939 C.ar 1 <1> 0.1355 25 N25 5.0507 1.7505 -0.0808 N.ar 1 <1> -0.2168 26 N26 7.2900 1.6189 -0.8719 N.pl3 1 <1> -0.3219 27 C27 7.6223 -0.7282 0.7003 C.ar 1 <1> -0.0177 28 C28 7.7546 -1.8804 1.4844 C.ar 1 <1> 0.0857 29 C29 6.6718 -2.3377 2.2450 C.ar 1 <1> 0.0884 30 C30 5.4567 -1.6426 2.2215 C.ar 1 <1> -0.0061 31 O31 6.8012 -3.4652 3.0123 O.3 1 <1> -0.3651 32 C32 5.6684 -3.8936 3.7725 C.3 1 <1> 0.0304 33 O33 8.9436 -2.5606 1.5073 O.3 1 <1> -0.3656 34 C34 10.0210 -2.0562 0.7138 C.3 1 <1> 0.0303 35 H35 1.5989 2.4331 -1.0240 H 1 <1> 0.0547 36 H36 1.9695 0.6849 -0.7976 H 1 <1> 0.0547 37 H37 -0.4338 1.3790 -0.2976 H 1 <1> 0.0537 38 H38 0.4138 0.5055 1.0304 H 1 <1> 0.0537 39 H39 0.9144 3.8218 2.8082 H 1 <1> 0.0537 40 H40 1.2847 2.0716 3.0199 H 1 <1> 0.0537 41 H41 2.4851 4.0190 0.9939 H 1 <1> 0.0547 42 H42 3.3207 3.1285 2.3182 H 1 <1> 0.0547 43 H43 -1.8004 2.9869 -0.6574 H 1 <1> 0.0374 44 H44 -2.4163 1.7369 0.4841 H 1 <1> 0.0374 45 H45 -3.7726 3.4799 1.6380 H 1 <1> 0.0271 46 H46 -3.1801 4.7061 0.4589 H 1 <1> 0.0271 47 H47 -4.1514 3.3622 -1.4024 H 1 <1> 0.0268 48 H48 -4.7773 2.1739 -0.2020 H 1 <1> 0.0268 49 H49 -6.0965 3.9895 0.8834 H 1 <1> 0.0306 50 H50 -5.4971 5.1502 -0.3570 H 1 <1> 0.0306 51 H51 -6.1941 4.9467 -2.6986 H 1 <1> 0.0568 52 H52 -7.9982 4.2249 -4.2459 H 1 <1> 0.0586 53 H53 -9.5166 1.5573 -1.2312 H 1 <1> 0.0586 54 H54 -7.7123 2.2790 0.3161 H 1 <1> 0.0568 55 H55 -9.9496 2.8411 -4.6563 H 1 <1> 0.1670 56 H56 -10.5793 1.7350 -3.4062 H 1 <1> 0.1670 57 H57 7.1575 2.4697 -1.4371 H 1 <1> 0.1754 58 H58 8.1979 1.1325 -0.8783 H 1 <1> 0.1754 59 H59 8.4607 -0.3742 0.1113 H 1 <1> 0.0643 60 H60 4.6183 -1.9966 2.8104 H 1 <1> 0.0685 61 H61 5.9341 -4.8047 4.3286 H 1 <1> 0.0489 62 H62 5.3781 -3.1096 4.4873 H 1 <1> 0.0489 63 H63 4.8277 -4.1173 3.0993 H 1 <1> 0.0489 64 H64 10.8965 -2.7098 0.8416 H 1 <1> 0.0489 65 H65 9.7328 -2.0471 -0.3477 H 1 <1> 0.0489 66 H66 10.2829 -1.0389 1.0400 H 1 <1> 0.0489 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 4 7 1 8 7 8 2 9 7 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 13 ar 20 16 19 1 21 1 20 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 20 ar 28 24 26 1 29 23 27 ar 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 22 ar 34 29 31 1 35 31 32 1 36 28 33 1 37 33 34 1 38 2 35 1 39 2 36 1 40 3 37 1 41 3 38 1 42 5 39 1 43 5 40 1 44 6 41 1 45 6 42 1 46 9 43 1 47 9 44 1 48 10 45 1 49 10 46 1 50 11 47 1 51 11 48 1 52 12 49 1 53 12 50 1 54 14 51 1 55 15 52 1 56 17 53 1 57 18 54 1 58 19 55 1 59 19 56 1 60 26 57 1 61 26 58 1 62 27 59 1 63 30 60 1 64 32 61 1 65 32 62 1 66 32 63 1 67 34 64 1 68 34 65 1 69 34 66 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 25 27 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:39 2004 @MOLECULE 25 27 1 48 50 1 0 0 SMALL GASTEIGER @ATOM 1 F1 4.2109 2.1147 1.1507 F 1 <1> -0.2346 2 C2 3.0885 1.5884 0.6162 C.ar 1 <1> 0.1241 3 C3 3.1802 0.6000 -0.3711 C.ar 1 <1> 0.0703 4 C4 2.0162 0.0542 -0.9254 C.ar 1 <1> -0.0153 5 C5 0.7605 0.4967 -0.4923 C.ar 1 <1> 0.0617 6 C6 0.6688 1.4850 0.4950 C.ar 1 <1> 0.0508 7 C7 1.8328 2.0309 1.0492 C.ar 1 <1> -0.0208 8 C8 -0.6787 1.9228 0.9226 C.2 1 <1> 0.1876 9 C9 -1.8383 1.2766 0.2681 C.2 1 <1> 0.1329 10 C10 -1.6463 0.3380 -0.6688 C.2 1 <1> 0.0380 11 N11 -0.4076 -0.0637 -1.0612 N.pl3 1 <1> -0.2905 12 C12 -0.2799 -1.0999 -2.0960 C.3 1 <1> 0.0296 13 C13 0.0743 -2.4319 -1.4411 C.3 1 <1> -0.0439 14 C14 -3.2137 1.6683 0.6494 C.2 1 <1> 0.2913 15 O15 -3.3904 2.5478 1.4762 O.2 1 <1> -0.2962 16 O16 -4.2727 1.0523 0.0823 O.3 1 <1> -0.3039 17 C17 -5.5822 1.4916 0.4524 C.3 1 <1> 0.0525 18 C18 -6.6260 0.6394 -0.2638 C.3 1 <1> -0.0426 19 O19 -0.8286 2.7867 1.7851 O.2 1 <1> -0.3376 20 N20 4.4493 0.1528 -0.8088 N.pl3 1 <1> -0.3057 21 C21 5.1332 -1.0009 -0.2070 C.3 1 <1> 0.0636 22 C22 5.6836 -1.9853 -1.2557 C.3 1 <1> -0.0140 23 N23 6.4994 -1.2756 -2.2517 N.4 1 <1> 0.2297 24 C24 5.7357 -0.2109 -2.9180 C.3 1 <1> -0.0140 25 C25 5.1859 0.8058 -1.9005 C.3 1 <1> 0.0636 26 H26 2.0872 -0.7110 -1.6899 H 1 <1> 0.0614 27 H27 1.7618 2.7962 1.8136 H 1 <1> 0.0604 28 H28 -2.5168 -0.1215 -1.1346 H 1 <1> 0.0767 29 H29 -1.2333 -1.2098 -2.6334 H 1 <1> 0.0530 30 H30 0.5188 -0.8264 -2.8012 H 1 <1> 0.0530 31 H31 0.1679 -3.2011 -2.2218 H 1 <1> 0.0250 32 H32 1.0323 -2.3446 -0.9077 H 1 <1> 0.0250 33 H33 -0.7198 -2.7280 -0.7399 H 1 <1> 0.0250 34 H34 -5.7188 1.3836 1.5385 H 1 <1> 0.0542 35 H35 -5.7195 2.5430 0.1599 H 1 <1> 0.0542 36 H36 -7.6297 0.9837 0.0262 H 1 <1> 0.0250 37 H37 -6.5124 0.7438 -1.3529 H 1 <1> 0.0250 38 H38 -6.5117 -0.4156 0.0257 H 1 <1> 0.0250 39 H39 5.9784 -0.6402 0.3976 H 1 <1> 0.0561 40 H40 4.4215 -1.5458 0.4306 H 1 <1> 0.0561 41 H41 6.3127 -2.7386 -0.7591 H 1 <1> 0.0833 42 H42 4.8471 -2.4775 -1.7734 H 1 <1> 0.0833 43 H43 7.2941 -0.8572 -1.7941 H 1 <1> 0.2015 44 H44 6.8113 -1.9288 -2.9532 H 1 <1> 0.2015 45 H45 6.3915 0.3222 -3.6220 H 1 <1> 0.0833 46 H46 4.8869 -0.6548 -3.4588 H 1 <1> 0.0833 47 H47 6.0240 1.3674 -1.4622 H 1 <1> 0.0561 48 H48 4.4999 1.4956 -2.4138 H 1 <1> 0.0561 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 1 15 9 14 1 16 14 15 2 17 14 16 1 18 16 17 1 19 17 18 1 20 8 19 2 21 3 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 24 25 1 27 25 20 1 28 4 26 1 29 7 27 1 30 10 28 1 31 12 29 1 32 12 30 1 33 13 31 1 34 13 32 1 35 13 33 1 36 17 34 1 37 17 35 1 38 18 36 1 39 18 37 1 40 18 38 1 41 21 39 1 42 21 40 1 43 22 41 1 44 22 42 1 45 23 43 1 46 23 44 1 47 24 45 1 48 24 46 1 49 25 47 1 50 25 48 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 25 27 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:39 2004 @MOLECULE 25 27 1 46 48 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -2.2398 2.7448 -1.9089 F 1 <1> -0.2344 2 C2 -1.2202 2.1506 -1.2532 C.ar 1 <1> 0.1245 3 C3 -1.4821 1.1388 -0.3217 C.ar 1 <1> 0.0707 4 C4 -0.4247 0.5226 0.3583 C.ar 1 <1> -0.0136 5 C5 0.8945 0.9181 0.1066 C.ar 1 <1> 0.0775 6 C6 1.1563 1.9299 -0.8249 C.ar 1 <1> 0.0499 7 C7 0.0990 2.5461 -1.5048 C.ar 1 <1> -0.0207 8 C8 2.5656 2.3162 -1.0594 C.2 1 <1> 0.1716 9 C9 3.6013 1.5971 -0.2843 C.2 1 <1> 0.0603 10 C10 3.2487 0.6412 0.5861 C.2 1 <1> 0.0394 11 N11 1.9534 0.2868 0.8010 N.pl3 1 <1> -0.2240 12 N12 1.6581 -0.7365 1.7403 N.3 1 <1> -0.2127 13 C13 2.1766 -2.0200 1.2458 C.3 1 <1> 0.0096 14 C14 2.2897 -0.4163 3.0285 C.3 1 <1> 0.0096 15 C15 5.0301 1.9347 -0.4710 C.2 1 <1> 0.0823 16 O16 5.3509 2.8257 -1.2402 O.co2 1 <1> -0.5388 17 O17 5.9573 1.2717 0.1946 O.co2 1 <1> -0.5388 18 O18 2.8635 3.1973 -1.8642 O.2 1 <1> -0.3405 19 N19 -2.8154 0.7390 -0.0674 N.pl3 1 <1> -0.3056 20 C20 -3.4468 -0.3713 -0.7948 C.3 1 <1> 0.0637 21 C21 -4.1644 -1.3434 0.1600 C.3 1 <1> -0.0125 22 N22 -5.0787 -0.6287 1.0623 N.4 1 <1> 0.2358 23 C23 -4.3643 0.3896 1.8457 C.3 1 <1> -0.0125 24 C24 -3.6500 1.4098 0.9397 C.3 1 <1> 0.0637 25 C25 -5.7164 -1.5898 1.9736 C.3 1 <1> -0.0430 26 H26 -0.6274 -0.2607 1.0797 H 1 <1> 0.0616 27 H27 0.3018 3.3295 -2.2261 H 1 <1> 0.0606 28 H28 4.0306 0.1276 1.1436 H 1 <1> 0.0758 29 H29 1.9438 -2.8066 1.9787 H 1 <1> 0.0410 30 H30 1.7010 -2.2722 0.2866 H 1 <1> 0.0410 31 H31 3.2676 -1.9601 1.1191 H 1 <1> 0.0410 32 H32 2.0562 -1.2133 3.7498 H 1 <1> 0.0410 33 H33 3.3809 -0.3528 2.9057 H 1 <1> 0.0410 34 H34 1.8992 0.5383 3.4107 H 1 <1> 0.0410 35 H35 -4.1889 0.0319 -1.4995 H 1 <1> 0.0561 36 H36 -2.6750 -0.9317 -1.3428 H 1 <1> 0.0561 37 H37 -4.7500 -2.0659 -0.4274 H 1 <1> 0.0834 38 H38 -3.4179 -1.8733 0.7699 H 1 <1> 0.0834 39 H39 -5.7989 -0.1814 0.5171 H 1 <1> 0.2032 40 H40 -5.0834 0.9321 2.4770 H 1 <1> 0.0834 41 H41 -3.6083 -0.1018 2.4757 H 1 <1> 0.0834 42 H42 -4.4002 2.0217 0.4175 H 1 <1> 0.0561 43 H43 -3.0032 2.0531 1.5543 H 1 <1> 0.0561 44 H44 -6.2483 -2.3477 1.3797 H 1 <1> 0.0778 45 H45 -4.9521 -2.0880 2.5881 H 1 <1> 0.0778 46 H46 -6.4383 -1.0706 2.6210 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 1 15 12 14 1 16 9 15 1 17 15 16 1 18 15 17 1 19 8 18 2 20 3 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 24 19 1 27 22 25 1 28 4 26 1 29 7 27 1 30 10 28 1 31 13 29 1 32 13 30 1 33 13 31 1 34 14 32 1 35 14 33 1 36 14 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 28 31 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:39 2004 @MOLECULE 28 31 1 53 56 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -2.3894 2.7811 -2.6292 F 1 <1> -0.2344 2 C2 -1.3696 2.1756 -1.9843 C.ar 1 <1> 0.1245 3 C3 -1.6316 1.1505 -1.0674 C.ar 1 <1> 0.0707 4 C4 -0.5741 0.5225 -0.3986 C.ar 1 <1> -0.0136 5 C5 0.7453 0.9195 -0.6467 C.ar 1 <1> 0.0776 6 C6 1.0073 1.9446 -1.5636 C.ar 1 <1> 0.0499 7 C7 -0.0502 2.5726 -2.2324 C.ar 1 <1> -0.0207 8 C8 2.4168 2.3319 -1.7949 C.2 1 <1> 0.1716 9 C9 3.4526 1.5996 -1.0324 C.2 1 <1> 0.0603 10 C10 3.1000 0.6315 -0.1757 C.2 1 <1> 0.0394 11 N11 1.8045 0.2762 0.0364 N.pl3 1 <1> -0.2235 12 N12 1.5090 -0.7604 0.9609 N.3 1 <1> -0.2066 13 C13 0.8401 -1.8660 0.2601 C.3 1 <1> 0.0215 14 C14 0.5338 -3.0262 1.2240 C.3 1 <1> -0.0383 15 C15 -0.2792 -2.5456 2.4404 C.3 1 <1> -0.0506 16 C16 0.3682 -1.3112 3.0953 C.3 1 <1> -0.0383 17 C17 0.6829 -0.2232 2.0518 C.3 1 <1> 0.0215 18 C18 4.8817 1.9376 -1.2167 C.2 1 <1> 0.0823 19 O19 5.2023 2.8432 -1.9687 O.co2 1 <1> -0.5388 20 O20 5.8093 1.2591 -0.5674 O.co2 1 <1> -0.5388 21 O21 2.7148 3.2244 -2.5871 O.2 1 <1> -0.3405 22 N22 -2.9651 0.7493 -0.8166 N.pl3 1 <1> -0.3056 23 C23 -3.6034 -0.3418 -1.5670 C.3 1 <1> 0.0637 24 C24 -4.3201 -1.3335 -0.6319 C.3 1 <1> -0.0125 25 N25 -5.2281 -0.6370 0.2907 N.4 1 <1> 0.2358 26 C26 -4.5069 0.3604 1.0945 C.3 1 <1> -0.0125 27 C27 -3.7932 1.3991 0.2095 C.3 1 <1> 0.0637 28 C28 -5.8651 -1.6170 1.1822 C.3 1 <1> -0.0430 29 H29 -0.7769 -0.2712 0.3114 H 1 <1> 0.0616 30 H30 0.1526 3.3663 -2.9424 H 1 <1> 0.0606 31 H31 3.8820 0.1083 0.3726 H 1 <1> 0.0758 32 H32 -0.1081 -1.5080 -0.1674 H 1 <1> 0.0446 33 H33 1.4945 -2.2411 -0.5405 H 1 <1> 0.0446 34 H34 -0.0515 -3.7936 0.6963 H 1 <1> 0.0278 35 H35 1.4783 -3.4581 1.5863 H 1 <1> 0.0278 36 H36 -1.2947 -2.2744 2.1161 H 1 <1> 0.0266 37 H37 -0.3268 -3.3508 3.1883 H 1 <1> 0.0266 38 H38 -0.3226 -0.8890 3.8399 H 1 <1> 0.0278 39 H39 1.3088 -1.6080 3.5823 H 1 <1> 0.0278 40 H40 -0.2567 0.1557 1.6235 H 1 <1> 0.0446 41 H41 1.2333 0.5980 2.5341 H 1 <1> 0.0446 42 H42 -4.3472 0.0801 -2.2589 H 1 <1> 0.0561 43 H43 -2.8359 -0.8917 -2.1313 H 1 <1> 0.0561 44 H44 -4.9106 -2.0403 -1.2333 H 1 <1> 0.0834 45 H45 -3.5728 -1.8798 -0.0378 H 1 <1> 0.0834 46 H46 -5.9491 -0.1747 -0.2408 H 1 <1> 0.2032 47 H47 -5.2214 0.8903 1.7414 H 1 <1> 0.0834 48 H48 -3.7498 -0.1480 1.7095 H 1 <1> 0.0834 49 H49 -4.5436 2.0254 -0.2951 H 1 <1> 0.0561 50 H50 -3.1417 2.0259 0.8361 H 1 <1> 0.0561 51 H51 -6.4022 -2.3591 0.5732 H 1 <1> 0.0778 52 H52 -5.0998 -2.1318 1.7816 H 1 <1> 0.0778 53 H53 -6.5825 -1.1107 1.8447 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 12 1 20 9 18 1 21 18 19 1 22 18 20 1 23 8 21 2 24 3 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 22 1 31 25 28 1 32 4 29 1 33 7 30 1 34 10 31 1 35 13 32 1 36 13 33 1 37 14 34 1 38 14 35 1 39 15 36 1 40 15 37 1 41 16 38 1 42 16 39 1 43 17 40 1 44 17 41 1 45 23 42 1 46 23 43 1 47 24 44 1 48 24 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 28 53 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 23 25 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:39 2004 @MOLECULE 23 25 1 40 42 1 0 0 SMALL GASTEIGER @ATOM 1 F1 2.7722 2.6366 1.6762 F 1 <1> -0.2344 2 C2 1.7344 2.0291 1.0626 C.ar 1 <1> 0.1245 3 C3 1.9717 1.0490 0.0915 C.ar 1 <1> 0.0707 4 C4 0.8955 0.4190 -0.5448 C.ar 1 <1> -0.0136 5 C5 -0.4180 0.7692 -0.2100 C.ar 1 <1> 0.0773 6 C6 -0.6553 1.7493 0.7611 C.ar 1 <1> 0.0499 7 C7 0.4209 2.3793 1.3974 C.ar 1 <1> -0.0207 8 C8 -2.0595 2.0880 1.0836 C.2 1 <1> 0.1716 9 C9 -3.1165 1.3582 0.3484 C.2 1 <1> 0.0603 10 C10 -2.7868 0.4350 -0.5652 C.2 1 <1> 0.0392 11 N11 -1.4963 0.1244 -0.8610 N.pl3 1 <1> -0.2264 12 N12 -1.2256 -0.8660 -1.8420 N.3 1 <1> -0.2231 13 C13 -1.4251 -2.2006 -1.2589 C.3 1 <1> 0.0069 14 C14 -4.5414 1.6488 0.6230 C.2 1 <1> 0.0823 15 O15 -4.8433 2.5071 1.4358 O.co2 1 <1> -0.5388 16 O16 -5.4857 0.9794 -0.0115 O.co2 1 <1> -0.5388 17 O17 -2.3362 2.9397 1.9268 O.2 1 <1> -0.3405 18 N18 3.2993 0.6951 -0.2469 N.pl3 1 <1> -0.3056 19 C19 4.0118 -0.4166 0.3993 C.3 1 <1> 0.0636 20 C20 4.7099 -1.3479 -0.6091 C.3 1 <1> -0.0140 21 N21 5.5508 -0.5717 -1.5320 N.4 1 <1> 0.2297 22 C22 4.7703 0.4466 -2.2496 C.3 1 <1> -0.0140 23 C23 4.0729 1.4105 -1.2718 C.3 1 <1> 0.0636 24 H24 1.0792 -0.3399 -1.2967 H 1 <1> 0.0616 25 H25 0.2372 3.1382 2.1493 H 1 <1> 0.0606 26 H26 -3.5841 -0.0874 -1.0918 H 1 <1> 0.0758 27 H27 -1.8978 -0.7461 -2.6787 H 1 <1> 0.1495 28 H28 -1.2135 -2.9613 -2.0248 H 1 <1> 0.0408 29 H29 -0.7396 -2.3458 -0.4110 H 1 <1> 0.0408 30 H30 -2.4665 -2.3111 -0.9225 H 1 <1> 0.0408 31 H31 4.7797 -0.0065 1.0717 H 1 <1> 0.0561 32 H32 3.2915 -1.0168 0.9745 H 1 <1> 0.0561 33 H33 5.3484 -2.0626 -0.0693 H 1 <1> 0.0833 34 H34 3.9529 -1.8896 -1.1952 H 1 <1> 0.0833 35 H35 6.2760 -0.1056 -1.0097 H 1 <1> 0.2015 36 H36 5.9615 -1.1932 -2.2110 H 1 <1> 0.2015 37 H37 5.4412 1.0321 -2.8954 H 1 <1> 0.0833 38 H38 3.9996 -0.0475 -2.8594 H 1 <1> 0.0833 39 H39 4.8330 2.0225 -0.7641 H 1 <1> 0.0561 40 H40 3.3836 2.0583 -1.8332 H 1 <1> 0.0561 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 1 15 9 14 1 16 14 15 1 17 14 16 1 18 8 17 2 19 3 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 18 1 26 4 24 1 27 7 25 1 28 10 26 1 29 12 27 1 30 13 28 1 31 13 29 1 32 13 30 1 33 19 31 1 34 19 32 1 35 20 33 1 36 20 34 1 37 21 35 1 38 21 36 1 39 22 37 1 40 22 38 1 41 23 39 1 42 23 40 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 28 31 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:39 2004 @MOLECULE 28 31 1 47 50 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -2.3455 3.2633 -1.9199 F 1 <1> -0.2337 2 C2 -1.3262 2.6871 -1.2479 C.ar 1 <1> 0.1258 3 C3 -1.5880 1.6966 -0.2938 C.ar 1 <1> 0.0721 4 C4 -0.5310 1.0991 0.4031 C.ar 1 <1> -0.0119 5 C5 0.7879 1.4921 0.1458 C.ar 1 <1> 0.0727 6 C6 1.0497 2.4826 -0.8083 C.ar 1 <1> 0.0517 7 C7 -0.0073 3.0801 -1.5051 C.ar 1 <1> -0.0193 8 C8 2.4587 2.8669 -1.0480 C.2 1 <1> 0.1728 9 C9 3.4940 2.1687 -0.2536 C.2 1 <1> 0.0624 10 C10 3.1415 1.2324 0.6378 C.2 1 <1> 0.0346 11 N11 1.8466 0.8797 0.8575 N.pl3 1 <1> -0.2544 12 C12 1.5523 -0.1186 1.8161 C.ar 1 <1> 0.0693 13 C13 1.2698 0.2309 3.1421 C.ar 1 <1> -0.0138 14 C14 0.9830 -0.7864 4.0623 C.ar 1 <1> 0.0104 15 N15 0.9794 -2.0705 3.6795 N.ar 1 <1> -0.2981 16 C16 1.2452 -2.4400 2.4192 C.ar 1 <1> 0.0104 17 C17 1.5392 -1.4706 1.4528 C.ar 1 <1> -0.0138 18 C18 4.9225 2.5055 -0.4444 C.2 1 <1> 0.0829 19 O19 5.2437 3.3733 -1.2395 O.co2 1 <1> -0.5387 20 O20 5.8490 1.8671 0.2458 O.co2 1 <1> -0.5387 21 O21 2.7566 3.7299 -1.8723 O.2 1 <1> -0.3403 22 N22 -2.9210 1.2994 -0.0337 N.pl3 1 <1> -0.3051 23 C23 -3.5427 0.1614 -0.7259 C.3 1 <1> 0.0638 24 C24 -4.2617 -0.7804 0.2578 C.3 1 <1> -0.0125 25 N25 -5.1849 -0.0392 1.1291 N.4 1 <1> 0.2358 26 C26 -4.4801 1.0092 1.8809 C.3 1 <1> -0.0125 27 C27 -3.7650 2.0007 0.9444 C.3 1 <1> 0.0638 28 C28 -5.8237 -0.9711 2.0695 C.3 1 <1> -0.0430 29 H29 -0.7337 0.3322 1.1419 H 1 <1> 0.0624 30 H30 0.1954 3.8471 -2.2438 H 1 <1> 0.0613 31 H31 3.9232 0.7340 1.2092 H 1 <1> 0.0788 32 H32 1.2729 1.2698 3.4514 H 1 <1> 0.0680 33 H33 0.7622 -0.5323 5.0927 H 1 <1> 0.0874 34 H34 1.2326 -3.4894 2.1479 H 1 <1> 0.0874 35 H35 1.7549 -1.7644 0.4319 H 1 <1> 0.0680 36 H36 -4.2823 0.5363 -1.4487 H 1 <1> 0.0561 37 H37 -2.7649 -0.4139 -1.2494 H 1 <1> 0.0561 38 H38 -4.8403 -1.5257 -0.3076 H 1 <1> 0.0834 39 H39 -3.5166 -1.2851 0.8903 H 1 <1> 0.0834 40 H40 -5.9038 0.3854 0.5643 H 1 <1> 0.2032 41 H41 -5.2056 1.5698 2.4886 H 1 <1> 0.0834 42 H42 -3.7257 0.5437 2.5322 H 1 <1> 0.0834 43 H43 -4.5148 2.5904 0.3967 H 1 <1> 0.0561 44 H44 -3.1250 2.6681 1.5401 H 1 <1> 0.0561 45 H45 -6.3484 -1.7518 1.4992 H 1 <1> 0.0778 46 H46 -5.0609 -1.4438 2.7056 H 1 <1> 0.0778 47 H47 -6.5520 -0.4332 2.6941 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 12 ar 20 9 18 1 21 18 19 1 22 18 20 1 23 8 21 2 24 3 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 22 1 31 25 28 1 32 4 29 1 33 7 30 1 34 10 31 1 35 13 32 1 36 14 33 1 37 16 34 1 38 17 35 1 39 23 36 1 40 23 37 1 41 24 38 1 42 24 39 1 43 25 40 1 44 26 41 1 45 26 42 1 46 27 43 1 47 27 44 1 48 28 45 1 49 28 46 1 50 28 47 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 27 30 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:39 2004 @MOLECULE 27 30 1 44 47 1 0 0 SMALL GASTEIGER @ATOM 1 F1 2.8953 3.1682 1.7795 F 1 <1> -0.2337 2 C2 1.8575 2.5735 1.1535 C.ar 1 <1> 0.1258 3 C3 2.0948 1.6125 0.1635 C.ar 1 <1> 0.0721 4 C4 1.0185 0.9958 -0.4857 C.ar 1 <1> -0.0119 5 C5 -0.2949 1.3402 -0.1448 C.ar 1 <1> 0.0727 6 C6 -0.5322 2.3012 0.8452 C.ar 1 <1> 0.0517 7 C7 0.5440 2.9179 1.4944 C.ar 1 <1> -0.0193 8 C8 -1.9363 2.6343 1.1735 C.2 1 <1> 0.1728 9 C9 -2.9934 1.9198 0.4235 C.2 1 <1> 0.0624 10 C10 -2.6637 1.0146 -0.5079 C.2 1 <1> 0.0346 11 N11 -1.3732 0.7090 -0.8090 N.pl3 1 <1> -0.2544 12 C12 -1.1035 -0.2587 -1.8056 C.ar 1 <1> 0.0693 13 C13 -0.9096 0.1278 -3.1372 C.ar 1 <1> -0.0138 14 C14 -0.6446 -0.8598 -4.0954 C.ar 1 <1> 0.0104 15 N15 -0.5782 -2.1510 -3.7431 N.ar 1 <1> -0.2981 16 C16 -0.7587 -2.5555 -2.4784 C.ar 1 <1> 0.0104 17 C17 -1.0267 -1.6169 -1.4748 C.ar 1 <1> -0.0138 18 C18 -4.4183 2.2059 0.7029 C.2 1 <1> 0.0829 19 O19 -4.7202 3.0464 1.5340 O.co2 1 <1> -0.5387 20 O20 -5.3627 1.5516 0.0529 O.co2 1 <1> -0.5387 21 O21 -2.2130 3.4695 2.0331 O.2 1 <1> -0.3403 22 N22 3.4223 1.2645 -0.1810 N.pl3 1 <1> -0.3051 23 C23 4.1321 0.1369 0.4401 C.3 1 <1> 0.0637 24 C24 4.8304 -0.7716 -0.5887 C.3 1 <1> -0.0140 25 N25 5.6739 0.0246 -1.4919 N.4 1 <1> 0.2297 26 C26 4.8962 1.0605 -2.1867 C.3 1 <1> -0.0140 27 C27 4.1987 2.0025 -1.1878 C.3 1 <1> 0.0637 28 H28 1.2022 0.2517 -1.2523 H 1 <1> 0.0624 29 H29 0.3603 3.6620 2.2610 H 1 <1> 0.0613 30 H30 -3.4610 0.5032 -1.0452 H 1 <1> 0.0788 31 H31 -0.9635 1.1724 -3.4219 H 1 <1> 0.0680 32 H32 -0.4920 -0.5768 -5.1306 H 1 <1> 0.0874 33 H33 -0.6972 -3.6094 -2.2324 H 1 <1> 0.0874 34 H34 -1.1735 -1.9391 -0.4502 H 1 <1> 0.0680 35 H35 4.8995 0.5300 1.1231 H 1 <1> 0.0561 36 H36 3.4100 -0.4755 0.9999 H 1 <1> 0.0561 37 H37 5.4669 -1.4997 -0.0647 H 1 <1> 0.0833 38 H38 4.0735 -1.2983 -1.1884 H 1 <1> 0.0833 39 H39 6.3990 0.4772 -0.9577 H 1 <1> 0.2015 40 H40 6.0848 -0.5816 -2.1845 H 1 <1> 0.2015 41 H41 5.5690 1.6598 -2.8176 H 1 <1> 0.0833 42 H42 4.1257 0.5820 -2.8090 H 1 <1> 0.0833 43 H43 4.9589 2.6013 -0.6648 H 1 <1> 0.0561 44 H44 3.5112 2.6642 -1.7350 H 1 <1> 0.0561 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 12 ar 20 9 18 1 21 18 19 1 22 18 20 1 23 8 21 2 24 3 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 22 1 31 4 28 1 32 7 29 1 33 10 30 1 34 13 31 1 35 14 32 1 36 16 33 1 37 17 34 1 38 23 35 1 39 23 36 1 40 24 37 1 41 24 38 1 42 25 39 1 43 25 40 1 44 26 41 1 45 26 42 1 46 27 43 1 47 27 44 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 27 30 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:39 2004 @MOLECULE 27 30 1 50 53 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -2.3114 2.8993 -2.1186 F 1 <1> -0.2344 2 C2 -1.2917 2.3008 -1.4671 C.ar 1 <1> 0.1245 3 C3 -1.5536 1.2859 -0.5390 C.ar 1 <1> 0.0707 4 C4 -0.4961 0.6653 0.1367 C.ar 1 <1> -0.0136 5 C5 0.8233 1.0595 -0.1158 C.ar 1 <1> 0.0776 6 C6 1.0852 2.0744 -1.0439 C.ar 1 <1> 0.0499 7 C7 0.0277 2.6951 -1.7195 C.ar 1 <1> -0.0207 8 C8 2.4947 2.4592 -1.2794 C.2 1 <1> 0.1716 9 C9 3.5305 1.7354 -0.5089 C.2 1 <1> 0.0603 10 C10 3.1779 0.7767 0.3584 C.2 1 <1> 0.0394 11 N11 1.8824 0.4237 0.5743 N.pl3 1 <1> -0.2235 12 N12 1.5869 -0.6026 1.5101 N.3 1 <1> -0.2066 13 C13 0.8430 -1.6992 0.8738 C.3 1 <1> 0.0215 14 C14 0.1569 -2.4240 2.0467 C.3 1 <1> -0.0371 15 C15 -0.0174 -1.3499 3.1364 C.3 1 <1> -0.0371 16 C16 0.6991 -0.1088 2.5726 C.3 1 <1> 0.0215 17 C17 4.9596 2.0713 -0.6969 C.2 1 <1> 0.0823 18 O18 5.2802 2.9685 -1.4588 O.co2 1 <1> -0.5388 19 O19 5.8872 1.4000 -0.0402 O.co2 1 <1> -0.5388 20 O20 2.7927 3.3430 -2.0814 O.2 1 <1> -0.3405 21 N21 -2.8872 0.8874 -0.2838 N.pl3 1 <1> -0.3056 22 C22 -3.5255 -0.2118 -1.0222 C.3 1 <1> 0.0637 23 C23 -4.2422 -1.1932 -0.0763 C.3 1 <1> -0.0125 24 N24 -5.1502 -0.4866 0.8387 N.4 1 <1> 0.2358 25 C25 -4.4290 0.5195 1.6314 C.3 1 <1> -0.0125 26 C26 -3.7153 1.5485 0.7350 C.3 1 <1> 0.0637 27 C27 -5.7872 -1.4568 1.7409 C.3 1 <1> -0.0430 28 H28 -0.6989 -0.1205 0.8554 H 1 <1> 0.0616 29 H29 0.2305 3.4810 -2.4380 H 1 <1> 0.0606 30 H30 3.9599 0.2596 0.9125 H 1 <1> 0.0758 31 H31 0.0881 -1.3114 0.1740 H 1 <1> 0.0446 32 H32 1.5230 -2.3864 0.3491 H 1 <1> 0.0446 33 H33 -0.8257 -2.8154 1.7448 H 1 <1> 0.0279 34 H34 0.7870 -3.2429 2.4240 H 1 <1> 0.0279 35 H35 -1.0814 -1.1282 3.3055 H 1 <1> 0.0279 36 H36 0.4548 -1.6636 4.0790 H 1 <1> 0.0279 37 H37 -0.0275 0.6008 2.1501 H 1 <1> 0.0446 38 H38 1.2943 0.3850 3.3548 H 1 <1> 0.0446 39 H39 -4.2693 0.2026 -1.7186 H 1 <1> 0.0561 40 H40 -2.7580 -0.7679 -1.5804 H 1 <1> 0.0561 41 H41 -4.8328 -1.9065 -0.6699 H 1 <1> 0.0834 42 H42 -3.4949 -1.7330 0.5238 H 1 <1> 0.0834 43 H43 -5.8712 -0.0302 0.3022 H 1 <1> 0.2032 44 H44 -5.1435 1.0565 2.2725 H 1 <1> 0.0834 45 H45 -3.6719 0.0179 2.2519 H 1 <1> 0.0834 46 H46 -4.4657 2.1692 0.2236 H 1 <1> 0.0561 47 H47 -3.0638 2.1821 1.3546 H 1 <1> 0.0561 48 H48 -6.3243 -2.2055 1.1401 H 1 <1> 0.0778 49 H49 -5.0219 -1.9651 2.3459 H 1 <1> 0.0778 50 H50 -6.5045 -0.9433 2.3979 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 12 1 19 9 17 1 20 17 18 1 21 17 19 1 22 8 20 2 23 3 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 21 1 30 24 27 1 31 4 28 1 32 7 29 1 33 10 30 1 34 13 31 1 35 13 32 1 36 14 33 1 37 14 34 1 38 15 35 1 39 15 36 1 40 16 37 1 41 16 38 1 42 22 39 1 43 22 40 1 44 23 41 1 45 23 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 27 48 1 52 27 49 1 53 27 50 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 32 35 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:39 2004 @MOLECULE 32 35 1 51 54 1 0 0 SMALL GASTEIGER @ATOM 1 F1 1.4486 -3.7906 -3.4864 F 1 <1> -0.1663 2 C2 0.3267 -3.1798 -3.1161 C.3 1 <1> 0.4153 3 F3 -0.5231 -4.0754 -2.6213 F 1 <1> -0.1663 4 F4 -0.2221 -2.5833 -4.1705 F 1 <1> -0.1663 5 C5 0.6407 -2.1470 -2.0603 C.ar 1 <1> 0.0486 6 C6 0.9212 -0.8272 -2.4338 C.ar 1 <1> -0.0541 7 C7 1.2124 0.1305 -1.4549 C.ar 1 <1> -0.0385 8 C8 1.2231 -0.2317 -0.1026 C.ar 1 <1> 0.0581 9 C9 0.9426 -1.5516 0.2708 C.ar 1 <1> -0.0385 10 C10 0.6515 -2.5092 -0.7080 C.ar 1 <1> -0.0541 11 N11 1.5174 0.7361 0.8868 N.pl3 1 <1> -0.2562 12 C12 0.4587 1.4536 1.4924 C.ar 1 <1> 0.0725 13 C13 0.7205 2.4169 2.4739 C.ar 1 <1> 0.0516 14 C14 -0.3365 3.1194 3.0649 C.ar 1 <1> -0.0193 15 C15 -1.6554 2.8586 2.6742 C.ar 1 <1> 0.1258 16 C16 -1.9172 1.8953 1.6926 C.ar 1 <1> 0.0721 17 C17 -0.8601 1.1928 1.1017 C.ar 1 <1> -0.0119 18 N18 -3.2501 1.6316 1.2978 N.pl3 1 <1> -0.3051 19 C19 -3.8716 2.3129 0.1530 C.3 1 <1> 0.0638 20 C20 -4.5906 1.3202 -0.7794 C.3 1 <1> -0.0125 21 N21 -5.5140 0.4563 -0.0298 N.4 1 <1> 0.2358 22 C22 -4.8095 -0.2854 1.0258 C.3 1 <1> -0.0125 23 C23 -4.0945 0.6605 2.0084 C.3 1 <1> 0.0638 24 C24 -6.1530 -0.4929 -0.9527 C.3 1 <1> -0.0430 25 F25 -2.6746 3.5360 3.2440 F 1 <1> -0.2337 26 C26 2.1295 2.6601 2.8561 C.2 1 <1> 0.1728 27 C27 3.1648 1.8592 2.1654 C.2 1 <1> 0.0624 28 C28 2.8123 0.9590 1.2375 C.2 1 <1> 0.0343 29 C29 4.5933 2.0529 2.5006 C.2 1 <1> 0.0829 30 O30 4.9145 2.8563 3.3607 O.co2 1 <1> -0.5387 31 O31 5.5198 1.3565 1.8689 O.co2 1 <1> -0.5387 32 O32 2.4273 3.4924 3.7114 O.2 1 <1> -0.3403 33 H33 0.9129 -0.5468 -3.4809 H 1 <1> 0.0589 34 H34 1.4296 1.1524 -1.7441 H 1 <1> 0.0609 35 H35 0.9508 -1.8320 1.3179 H 1 <1> 0.0609 36 H36 0.4345 -3.5311 -0.4189 H 1 <1> 0.0589 37 H37 -0.1338 3.8652 3.8250 H 1 <1> 0.0613 38 H38 -1.0628 0.4469 0.3417 H 1 <1> 0.0624 39 H39 -4.6111 3.0394 0.5208 H 1 <1> 0.0561 40 H40 -3.0937 2.8307 -0.4272 H 1 <1> 0.0561 41 H41 -5.1690 1.8784 -1.5302 H 1 <1> 0.0834 42 H42 -3.8455 0.6828 -1.2778 H 1 <1> 0.0834 43 H43 -6.2328 1.0253 0.3892 H 1 <1> 0.2032 44 H44 -5.5352 -0.8876 1.5921 H 1 <1> 0.0834 45 H45 -4.0551 -0.9412 0.5667 H 1 <1> 0.0834 46 H46 -4.8443 1.2141 2.5926 H 1 <1> 0.0561 47 H47 -3.4548 0.0711 2.6817 H 1 <1> 0.0561 48 H48 -6.6775 0.0700 -1.7389 H 1 <1> 0.0778 49 H49 -5.3903 -1.1337 -1.4192 H 1 <1> 0.0778 50 H50 -6.8815 -1.1121 -0.4089 H 1 <1> 0.0778 51 H51 3.5940 0.3829 0.7445 H 1 <1> 0.0787 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 5 ar 11 8 11 1 12 11 12 1 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 12 ar 19 16 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 18 1 26 21 24 1 27 15 25 1 28 13 26 1 29 26 27 1 30 27 28 2 31 28 11 1 32 27 29 1 33 29 30 1 34 29 31 1 35 26 32 2 36 6 33 1 37 7 34 1 38 9 35 1 39 10 36 1 40 14 37 1 41 17 38 1 42 19 39 1 43 19 40 1 44 20 41 1 45 20 42 1 46 21 43 1 47 22 44 1 48 22 45 1 49 23 46 1 50 23 47 1 51 24 48 1 52 24 49 1 53 24 50 1 54 28 51 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 28 31 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:39 2004 @MOLECULE 28 31 1 48 51 1 0 0 SMALL GASTEIGER @ATOM 1 F1 3.2001 3.3199 -3.1010 F 1 <1> -0.2337 2 C2 2.1623 2.6903 -2.5103 C.ar 1 <1> 0.1258 3 C3 2.3996 1.6943 -1.5554 C.ar 1 <1> 0.0721 4 C4 1.3233 1.0413 -0.9428 C.ar 1 <1> -0.0119 5 C5 0.0099 1.3843 -1.2850 C.ar 1 <1> 0.0725 6 C6 -0.2274 2.3802 -2.2399 C.ar 1 <1> 0.0516 7 C7 0.8488 3.0332 -2.8525 C.ar 1 <1> -0.0193 8 C8 -1.6315 2.7105 -2.5711 C.2 1 <1> 0.1728 9 C9 -2.6886 1.9560 -1.8612 C.2 1 <1> 0.0624 10 C10 -2.3590 1.0191 -0.9618 C.2 1 <1> 0.0343 11 N11 -1.0684 0.7161 -0.6580 N.pl3 1 <1> -0.2562 12 C12 -0.7988 -0.2864 0.3036 C.ar 1 <1> 0.0581 13 C13 -0.6071 -1.6124 -0.1026 C.ar 1 <1> -0.0388 14 C14 -0.3403 -2.6042 0.8487 C.ar 1 <1> -0.0627 15 C15 -0.2652 -2.2701 2.2062 C.ar 1 <1> -0.0566 16 C16 -0.4568 -0.9441 2.6123 C.ar 1 <1> -0.0627 17 C17 -0.7236 0.0478 1.6610 C.ar 1 <1> -0.0388 18 C18 0.0226 -3.3399 3.2323 C.3 1 <1> -0.0418 19 C19 -4.1135 2.2372 -2.1456 C.2 1 <1> 0.0829 20 O20 -4.4154 3.0736 -2.9809 O.co2 1 <1> -0.5387 21 O21 -5.0579 1.5830 -1.4955 O.co2 1 <1> -0.5387 22 O22 -1.9082 3.5752 -3.4009 O.2 1 <1> -0.3403 23 N23 3.7271 1.3477 -1.2094 N.pl3 1 <1> -0.3051 24 C24 4.4367 1.9617 -0.0778 C.3 1 <1> 0.0637 25 C25 5.1350 0.9272 0.8242 C.3 1 <1> -0.0140 26 N26 5.9787 0.0292 0.0223 N.4 1 <1> 0.2297 27 C27 5.2011 -0.6591 -1.0181 C.3 1 <1> -0.0140 28 C28 4.5036 0.3458 -1.9538 C.3 1 <1> 0.0637 29 H29 1.5070 0.2701 -0.2035 H 1 <1> 0.0624 30 H30 0.6651 3.8044 -3.5918 H 1 <1> 0.0613 31 H31 -3.1564 0.4787 -0.4538 H 1 <1> 0.0787 32 H32 -0.6653 -1.8711 -1.1537 H 1 <1> 0.0609 33 H33 -0.1919 -3.6309 0.5342 H 1 <1> 0.0587 34 H34 -0.3986 -0.6854 3.6634 H 1 <1> 0.0587 35 H35 -0.8719 1.0745 1.9755 H 1 <1> 0.0609 36 H36 0.1408 -4.3057 2.7192 H 1 <1> 0.0273 37 H37 0.9528 -3.1037 3.7697 H 1 <1> 0.0273 38 H38 -0.8134 -3.4121 3.9435 H 1 <1> 0.0273 39 H39 5.2041 2.6473 -0.4664 H 1 <1> 0.0561 40 H40 3.7144 2.5176 0.5380 H 1 <1> 0.0561 41 H41 5.7714 1.4466 1.5558 H 1 <1> 0.0833 42 H42 4.3781 0.3240 1.3469 H 1 <1> 0.0833 43 H43 6.7038 0.5664 -0.4268 H 1 <1> 0.2015 44 H44 6.3896 -0.6672 0.6241 H 1 <1> 0.2015 45 H45 5.8740 -1.2862 -1.6214 H 1 <1> 0.0833 46 H46 4.4306 -1.2845 -0.5436 H 1 <1> 0.0833 47 H47 5.2638 0.8727 -2.5491 H 1 <1> 0.0561 48 H48 3.8163 -0.1972 -2.6191 H 1 <1> 0.0561 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 12 ar 20 15 18 1 21 9 19 1 22 19 20 1 23 19 21 1 24 8 22 2 25 3 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 23 1 32 4 29 1 33 7 30 1 34 10 31 1 35 13 32 1 36 14 33 1 37 16 34 1 38 17 35 1 39 18 36 1 40 18 37 1 41 18 38 1 42 24 39 1 43 24 40 1 44 25 41 1 45 25 42 1 46 26 43 1 47 26 44 1 48 27 45 1 49 27 46 1 50 28 47 1 51 28 48 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 27 30 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:39 2004 @MOLECULE 27 30 1 44 47 1 0 0 SMALL GASTEIGER @ATOM 1 F1 3.0331 2.9082 -2.6885 F 1 <1> -0.2337 2 C2 1.9953 2.2786 -2.0976 C.ar 1 <1> 0.1258 3 C3 2.2325 1.2827 -1.1427 C.ar 1 <1> 0.0721 4 C4 1.1563 0.6298 -0.5300 C.ar 1 <1> -0.0118 5 C5 -0.1572 0.9728 -0.8722 C.ar 1 <1> 0.0733 6 C6 -0.3945 1.9687 -1.8272 C.ar 1 <1> 0.0517 7 C7 0.6818 2.6216 -2.4399 C.ar 1 <1> -0.0193 8 C8 -1.7986 2.2990 -2.1583 C.2 1 <1> 0.1728 9 C9 -2.8557 1.5446 -1.4484 C.2 1 <1> 0.0625 10 C10 -2.5260 0.6077 -0.5488 C.2 1 <1> 0.0352 11 N11 -1.2355 0.3047 -0.2451 N.pl3 1 <1> -0.2510 12 C12 -0.9658 -0.6977 0.7165 C.ar 1 <1> 0.0835 13 C13 -0.7715 -2.0266 0.3211 C.ar 1 <1> 0.0369 14 N14 -0.5160 -2.9771 1.2305 N.ar 1 <1> -0.2959 15 C15 -0.4371 -2.6982 2.5388 C.ar 1 <1> 0.0080 16 C16 -0.6212 -1.3900 3.0023 C.ar 1 <1> -0.0405 17 C17 -0.8896 -0.3747 2.0765 C.ar 1 <1> -0.0278 18 C18 -4.2806 1.8258 -1.7327 C.2 1 <1> 0.0829 19 O19 -4.5824 2.6621 -2.5682 O.co2 1 <1> -0.5387 20 O20 -5.2249 1.1718 -1.0823 O.co2 1 <1> -0.5387 21 O21 -2.0753 3.1637 -2.9881 O.2 1 <1> -0.3403 22 N22 3.5601 0.9361 -0.7968 N.pl3 1 <1> -0.3051 23 C23 4.2698 1.5503 0.3345 C.3 1 <1> 0.0637 24 C24 4.9681 0.5160 1.2368 C.3 1 <1> -0.0140 25 N25 5.8116 -0.3823 0.4351 N.4 1 <1> 0.2297 26 C26 5.0338 -1.0708 -0.6050 C.3 1 <1> -0.0140 27 C27 4.3363 -0.0662 -1.5409 C.3 1 <1> 0.0637 28 H28 1.3400 -0.1413 0.2094 H 1 <1> 0.0624 29 H29 0.4981 3.3927 -3.1793 H 1 <1> 0.0613 30 H30 -3.3233 0.0674 -0.0406 H 1 <1> 0.0788 31 H31 -0.8282 -2.2888 -0.7292 H 1 <1> 0.0899 32 H32 -0.2286 -3.4934 3.2453 H 1 <1> 0.0873 33 H33 -0.5569 -1.1668 4.0611 H 1 <1> 0.0654 34 H34 -1.0363 0.6469 2.4080 H 1 <1> 0.0631 35 H35 5.0372 2.2357 -0.0544 H 1 <1> 0.0561 36 H36 3.5476 2.1064 0.9502 H 1 <1> 0.0561 37 H37 5.6046 1.0355 1.9681 H 1 <1> 0.0833 38 H38 4.2112 -0.0869 1.7598 H 1 <1> 0.0833 39 H39 6.5367 0.1546 -0.0143 H 1 <1> 0.2015 40 H40 6.2225 -1.0786 1.0370 H 1 <1> 0.2015 41 H41 5.7066 -1.6981 -1.2081 H 1 <1> 0.0833 42 H42 4.2633 -1.6960 -0.1303 H 1 <1> 0.0833 43 H43 5.0965 0.4603 -2.1366 H 1 <1> 0.0561 44 H44 3.6487 -0.6094 -2.2059 H 1 <1> 0.0561 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 12 ar 20 9 18 1 21 18 19 1 22 18 20 1 23 8 21 2 24 3 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 22 1 31 4 28 1 32 7 29 1 33 10 30 1 34 13 31 1 35 15 32 1 36 16 33 1 37 17 34 1 38 23 35 1 39 23 36 1 40 24 37 1 41 24 38 1 42 25 39 1 43 25 40 1 44 26 41 1 45 26 42 1 46 27 43 1 47 27 44 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 28 31 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:39 2004 @MOLECULE 28 31 1 44 47 1 0 0 SMALL GASTEIGER @ATOM 1 F1 3.4112 -2.4939 -2.3604 F 1 <1> -0.2275 2 C2 2.1860 -2.0807 -1.9723 C.ar 1 <1> 0.1500 3 C3 2.0467 -1.0722 -1.0112 C.ar 1 <1> 0.1494 4 N4 0.8295 -0.6638 -0.6275 N.ar 1 <1> -0.2450 5 C5 -0.2902 -1.1938 -1.1384 C.ar 1 <1> 0.1501 6 C6 -0.2239 -2.2060 -2.1033 C.ar 1 <1> 0.0760 7 C7 1.0340 -2.6536 -2.5242 C.ar 1 <1> -0.0097 8 C8 -1.4929 -2.7541 -2.6321 C.2 1 <1> 0.1779 9 C9 -2.7494 -2.1851 -2.0956 C.2 1 <1> 0.0642 10 C10 -2.7082 -1.2160 -1.1711 C.2 1 <1> 0.0399 11 N11 -1.5416 -0.7129 -0.6858 N.pl3 1 <1> -0.2341 12 C12 -1.5800 0.3108 0.2903 C.ar 1 <1> 0.0684 13 C13 -1.0597 1.5771 -0.0026 C.ar 1 <1> -0.0306 14 C14 -1.0977 2.5900 0.9632 C.ar 1 <1> -0.0282 15 C15 -1.6560 2.3365 2.2218 C.ar 1 <1> 0.1072 16 C16 -2.1763 1.0702 2.5147 C.ar 1 <1> -0.0282 17 C17 -2.1383 0.0574 1.5489 C.ar 1 <1> -0.0306 18 F18 -1.6926 3.3132 3.1531 F 1 <1> -0.2320 19 C19 -4.0541 -2.6876 -2.5811 C.2 1 <1> 0.0831 20 O20 -4.0934 -3.5902 -3.4009 O.co2 1 <1> -0.5387 21 O21 -5.1753 -2.1592 -2.1270 O.co2 1 <1> -0.5387 22 O22 -1.5029 -3.6441 -3.4810 O.2 1 <1> -0.3394 23 N23 3.1987 -0.4804 -0.4413 N.pl3 1 <1> -0.2856 24 C24 3.8719 -1.0363 0.7414 C.3 1 <1> 0.0683 25 C25 5.3985 -1.1414 0.5681 C.3 1 <1> -0.0133 26 N26 5.9577 0.1447 0.1270 N.4 1 <1> 0.2298 27 C27 5.3425 0.6010 -1.1277 C.3 1 <1> -0.0133 28 C28 3.8152 0.7378 -0.9861 C.3 1 <1> 0.0683 29 H29 1.1152 -3.4360 -3.2700 H 1 <1> 0.0626 30 H30 -3.6473 -0.8148 -0.7929 H 1 <1> 0.0799 31 H31 -0.6274 1.7733 -0.9771 H 1 <1> 0.0639 32 H32 -0.6949 3.5705 0.7365 H 1 <1> 0.0639 33 H33 -2.6086 0.8739 3.4892 H 1 <1> 0.0639 34 H34 -2.5412 -0.9231 1.7756 H 1 <1> 0.0639 35 H35 3.6716 -0.3859 1.6056 H 1 <1> 0.0570 36 H36 3.4810 -2.0463 0.9336 H 1 <1> 0.0570 37 H37 5.8602 -1.4140 1.5286 H 1 <1> 0.0834 38 H38 5.6314 -1.9039 -0.1898 H 1 <1> 0.0834 39 H39 5.7885 0.8418 0.8351 H 1 <1> 0.2015 40 H40 6.9489 0.0424 -0.0246 H 1 <1> 0.2015 41 H41 5.7555 1.5834 -1.4001 H 1 <1> 0.0834 42 H42 5.5536 -0.1283 -1.9236 H 1 <1> 0.0834 43 H43 3.5888 1.5717 -0.3055 H 1 <1> 0.0570 44 H44 3.3767 0.9320 -1.9760 H 1 <1> 0.0570 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 12 ar 20 15 18 1 21 9 19 1 22 19 20 1 23 19 21 1 24 8 22 2 25 3 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 23 1 32 7 29 1 33 10 30 1 34 13 31 1 35 14 32 1 36 16 33 1 37 17 34 1 38 24 35 1 39 24 36 1 40 25 37 1 41 25 38 1 42 26 39 1 43 26 40 1 44 27 41 1 45 27 42 1 46 28 43 1 47 28 44 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 57 58 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:40 2004 @MOLECULE 57 58 1 95 96 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -1.3360 1.8609 -3.1974 S.3 1 <1> -0.1152 2 C2 -1.6103 1.5399 -4.9677 C.3 1 <1> 0.0276 3 C3 -3.0337 1.0254 -5.1775 C.3 1 <1> 0.1230 4 N4 -3.9941 2.0536 -4.7517 N.am 1 <1> -0.2861 5 C5 -4.8354 1.8045 -3.7522 C.2 1 <1> 0.1942 6 O6 -4.7899 0.7249 -3.1645 O.2 1 <1> -0.3385 7 C7 -5.8466 2.8470 -3.3388 C.3 1 <1> 0.0305 8 C8 -6.6506 2.3319 -2.1459 C.3 1 <1> 0.0037 9 C9 -7.8074 3.2885 -1.8601 C.3 1 <1> 0.0133 10 N10 -7.2730 4.6088 -1.4965 N.4 1 <1> 0.2239 11 C11 -8.6362 2.7493 -0.7189 C.2 1 <1> 0.0908 12 O12 -8.1254 2.5696 0.3743 O.co2 1 <1> -0.5407 13 O13 -9.9134 2.4723 -0.9041 O.co2 1 <1> -0.5407 14 C14 -3.2457 0.7133 -6.6396 C.2 1 <1> 0.2191 15 O15 -3.0877 1.5923 -7.4853 O.2 1 <1> -0.3360 16 N16 -3.6032 -0.5121 -7.0130 N.am 1 <1> -0.2933 17 C17 -3.7759 -0.8251 -8.4389 C.3 1 <1> 0.0623 18 C18 -4.2272 -2.2582 -8.5886 C.2 1 <1> 0.0649 19 O19 -4.4249 -2.9422 -7.5979 O.co2 1 <1> -0.5444 20 O20 -4.4078 -2.7711 -9.7914 O.co2 1 <1> -0.5444 21 C21 0.2689 2.5713 -2.9683 C.2 1 <1> 0.0983 22 C22 1.1144 2.0074 -2.0949 C.2 1 <1> 0.0983 23 C23 2.4674 2.5618 -1.8661 C.2 1 <1> 0.2044 24 C24 2.8654 3.7639 -2.6324 C.ar 1 <1> 0.1005 25 C25 1.9881 4.3591 -3.5467 C.ar 1 <1> 0.1024 26 C26 2.3862 5.4958 -4.2604 C.ar 1 <1> 0.1258 27 C27 3.6615 6.0373 -4.0599 C.ar 1 <1> 0.1163 28 C28 4.5389 5.4420 -3.1455 C.ar 1 <1> 0.0325 29 C29 4.1408 4.3053 -2.4318 C.ar 1 <1> 0.1039 30 O30 4.9993 3.7228 -1.5370 O.3 1 <1> -0.3662 31 C31 5.9145 6.0260 -2.9292 C.3 1 <1> -0.0181 32 C32 6.8889 5.4181 -3.9340 C.3 1 <1> -0.0596 33 O33 4.0511 7.1496 -4.7583 O.3 1 <1> -0.3654 34 O34 1.5276 6.0783 -5.1552 O.3 1 <1> -0.3649 35 C35 0.6436 3.7734 -3.7461 C.2 1 <1> 0.2044 36 O36 -0.1471 4.2760 -4.5430 O.2 1 <1> -0.3309 37 O37 3.2384 2.0390 -1.0629 O.2 1 <1> -0.3309 38 S38 0.6027 0.5705 -1.1969 S.3 1 <1> -0.1152 39 C39 1.9698 -0.6298 -1.1428 C.3 1 <1> 0.0276 40 C40 1.4874 -1.9218 -0.4849 C.3 1 <1> 0.1230 41 N41 0.4044 -2.5063 -1.2888 N.am 1 <1> -0.2861 42 C42 -0.8097 -2.6494 -0.7650 C.2 1 <1> 0.1942 43 O43 -1.0340 -2.2653 0.3818 O.2 1 <1> -0.3385 44 C44 -1.9129 -3.2835 -1.5781 C.3 1 <1> 0.0305 45 C45 -3.2079 -3.2835 -0.7671 C.3 1 <1> 0.0037 46 C46 -4.2666 -4.1078 -1.4981 C.3 1 <1> 0.0133 47 N47 -4.5590 -3.4874 -2.7983 N.4 1 <1> 0.2239 48 C48 -5.5276 -4.1566 -0.6688 C.2 1 <1> 0.0908 49 O49 -6.1072 -3.1230 -0.3786 O.co2 1 <1> -0.5407 50 O50 -6.0027 -5.3175 -0.2578 O.co2 1 <1> -0.5407 51 C51 2.6339 -2.9006 -0.3975 C.2 1 <1> 0.2191 52 O52 3.2204 -3.2536 -1.4194 O.2 1 <1> -0.3360 53 N53 3.0096 -3.3810 0.7844 N.am 1 <1> -0.2933 54 C54 4.1478 -4.3071 0.8734 C.3 1 <1> 0.0623 55 C55 4.3352 -4.7379 2.3084 C.2 1 <1> 0.0649 56 O56 3.5673 -4.3414 3.1696 O.co2 1 <1> -0.5444 57 O57 5.3299 -5.5434 2.6312 O.co2 1 <1> -0.5444 58 H58 -1.4800 2.4702 -5.5400 H 1 <1> 0.0395 59 H59 -0.9005 0.7784 -5.3231 H 1 <1> 0.0395 60 H60 -3.1881 0.1057 -4.5942 H 1 <1> 0.0671 61 H61 -4.0149 2.9403 -5.2135 H 1 <1> 0.1796 62 H62 -5.3296 3.7729 -3.0465 H 1 <1> 0.0376 63 H63 -6.5357 3.0492 -4.1719 H 1 <1> 0.0376 64 H64 -7.0597 1.3366 -2.3736 H 1 <1> 0.0328 65 H65 -6.0054 2.2777 -1.2567 H 1 <1> 0.0328 66 H66 -8.4475 3.3769 -2.7503 H 1 <1> 0.0897 67 H67 -8.0415 5.2338 -1.3096 H 1 <1> 0.1999 68 H68 -6.7030 4.5328 -0.6687 H 1 <1> 0.1999 69 H69 -6.7260 4.9797 -2.2576 H 1 <1> 0.1999 70 H70 -3.7545 -1.2206 -6.3237 H 1 <1> 0.1790 71 H71 -4.5387 -0.1642 -8.8761 H 1 <1> 0.0559 72 H72 -2.8200 -0.6958 -8.9676 H 1 <1> 0.0559 73 H73 5.8130 4.2129 -1.5251 H 1 <1> 0.1972 74 H74 5.8846 7.1156 -3.0768 H 1 <1> 0.0330 75 H75 6.2621 5.7948 -1.9116 H 1 <1> 0.0330 76 H76 7.8878 5.8486 -3.7697 H 1 <1> 0.0234 77 H77 6.9411 4.3284 -3.7938 H 1 <1> 0.0234 78 H78 6.5635 5.6492 -4.9590 H 1 <1> 0.0234 79 H79 3.3417 7.4207 -5.3290 H 1 <1> 0.1972 80 H80 0.7139 5.5881 -5.1671 H 1 <1> 0.1972 81 H81 2.3086 -0.8556 -2.1646 H 1 <1> 0.0395 82 H82 2.8031 -0.2198 -0.5534 H 1 <1> 0.0395 83 H83 1.1254 -1.7104 0.5320 H 1 <1> 0.0671 84 H84 0.5805 -2.7963 -2.2295 H 1 <1> 0.1796 85 H85 -2.0720 -2.7094 -2.5028 H 1 <1> 0.0376 86 H86 -1.6461 -4.3222 -1.8228 H 1 <1> 0.0376 87 H87 -3.0287 -3.7307 0.2218 H 1 <1> 0.0328 88 H88 -3.5758 -2.2533 -0.6518 H 1 <1> 0.0328 89 H89 -3.9025 -5.1349 -1.6478 H 1 <1> 0.0897 90 H90 -5.2577 -4.0364 -3.2742 H 1 <1> 0.1999 91 H91 -4.9125 -2.5534 -2.6618 H 1 <1> 0.1999 92 H92 -3.7236 -3.4597 -3.3616 H 1 <1> 0.1999 93 H93 2.5178 -3.1122 1.6126 H 1 <1> 0.1790 94 H94 3.9536 -5.1972 0.2570 H 1 <1> 0.0559 95 H95 5.0645 -3.8056 0.5297 H 1 <1> 0.0559 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 9 11 1 11 11 12 1 12 11 13 1 13 3 14 1 14 14 15 2 15 14 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 18 20 1 20 1 21 1 21 21 22 2 22 22 23 1 23 23 24 1 24 24 25 ar 25 25 26 ar 26 26 27 ar 27 27 28 ar 28 28 29 ar 29 29 24 ar 30 29 30 1 31 28 31 1 32 31 32 1 33 27 33 1 34 26 34 1 35 25 35 1 36 35 21 1 37 35 36 2 38 23 37 2 39 22 38 1 40 38 39 1 41 39 40 1 42 40 41 1 43 41 42 1 44 42 43 2 45 42 44 1 46 44 45 1 47 45 46 1 48 46 47 1 49 46 48 1 50 48 49 1 51 48 50 1 52 40 51 1 53 51 52 2 54 51 53 1 55 53 54 1 56 54 55 1 57 55 56 1 58 55 57 1 59 2 58 1 60 2 59 1 61 3 60 1 62 4 61 1 63 7 62 1 64 7 63 1 65 8 64 1 66 8 65 1 67 9 66 1 68 10 67 1 69 10 68 1 70 10 69 1 71 16 70 1 72 17 71 1 73 17 72 1 74 30 73 1 75 31 74 1 76 31 75 1 77 32 76 1 78 32 77 1 79 32 78 1 80 33 79 1 81 34 80 1 82 39 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0.0276 14 C14 5.6875 0.6734 4.0007 C.2 1 <1> 0.1315 15 C15 5.7698 2.1658 3.7869 C.3 1 <1> 0.0533 16 C16 5.9672 2.4660 2.2893 C.3 1 <1> 0.1158 17 O17 7.2601 3.0727 2.2863 O.3 1 <1> -0.2674 18 C18 7.2499 4.1601 1.4863 C.2 1 <1> 0.4018 19 O19 6.0425 4.3701 0.9200 O.3 1 <1> -0.2634 20 C20 5.1309 3.3563 1.3514 C.3 1 <1> 0.1320 21 C21 3.7043 3.9137 1.7222 C.3 1 <1> 0.0980 22 O22 2.7318 3.6352 0.7115 O.3 1 <1> -0.2966 23 C23 1.4684 3.2512 0.9926 C.2 1 <1> 0.2602 24 C24 0.8401 1.9112 0.6926 C.3 1 <1> 0.0815 25 C25 0.3184 1.0738 1.8750 C.3 1 <1> 0.0832 26 C26 0.9112 -0.3367 1.7001 C.3 1 <1> 0.0129 27 C27 -0.2430 -1.1842 1.1725 C.3 1 <1> -0.0576 28 O28 -1.1072 0.9936 1.7964 O.3 1 <1> -0.3463 29 C29 -1.7391 1.5347 2.9595 C.3 1 <1> 0.1627 30 O30 -2.4441 0.5038 3.6559 O.3 1 <1> -0.3458 31 C31 -3.0090 0.9926 4.8753 C.3 1 <1> 0.0868 32 C32 -4.0478 2.1008 4.6215 C.3 1 <1> 0.1222 33 C33 -3.4426 3.2376 3.7774 C.3 1 <1> 0.0986 34 C34 -2.6796 2.6864 2.5586 C.3 1 <1> 0.0297 35 O35 -4.4754 4.1272 3.3450 O.3 1 <1> -0.3742 36 C36 -4.1652 5.4917 3.6396 C.3 1 <1> 0.0373 37 C37 -2.5082 4.0838 4.6374 C.3 1 <1> -0.0333 38 O38 -5.1677 1.5451 3.9274 O.3 1 <1> -0.2945 39 C39 -6.3840 1.6445 4.5045 C.2 1 <1> 0.2518 40 O40 -6.5083 2.2274 5.5690 O.2 1 <1> -0.2968 41 C41 -7.5907 1.0341 3.8326 C.3 1 <1> 0.0350 42 C42 -1.9033 1.5170 5.7869 C.3 1 <1> -0.0362 43 C43 -0.3020 2.1199 -0.2977 C.3 1 <1> -0.0458 44 O44 0.7591 4.0740 1.5478 O.2 1 <1> -0.2961 45 C45 3.7826 5.4200 1.9670 C.3 1 <1> -0.0276 46 C46 2.7534 5.8182 3.0210 C.3 1 <1> -0.0630 47 C47 4.7244 2.5692 0.1089 C.3 1 <1> -0.0315 48 O48 8.2220 4.8724 1.2964 O.2 1 <1> -0.2535 49 C49 4.4950 2.8366 4.2903 C.3 1 <1> -0.0493 50 O50 6.5619 -0.0097 3.5182 O.2 1 <1> -0.3379 51 C51 5.2021 -0.7057 5.9988 C.3 1 <1> -0.0516 52 O52 1.8651 0.3390 4.4756 O.3 1 <1> -0.3862 53 C53 1.7205 -1.9892 5.0617 C.3 1 <1> -0.0336 54 O54 1.9391 -2.4731 -0.7450 O.3 1 <1> -0.3813 55 C55 2.4341 -4.1256 -2.7549 C.3 1 <1> -0.0430 56 C56 3.2633 -6.3078 -2.1956 C.3 1 <1> -0.0430 57 H57 1.7190 -5.0211 -0.5035 H 1 <1> 0.0879 58 H58 3.8885 -2.9016 -0.2272 H 1 <1> 0.0702 59 H59 1.5576 -3.3330 1.6986 H 1 <1> 0.0939 60 H60 2.1670 -5.6013 2.1869 H 1 <1> 0.0596 61 H61 1.0367 -2.1347 2.7884 H 1 <1> 0.0629 62 H62 3.9177 0.7088 5.1903 H 1 <1> 0.0427 63 H63 6.5960 2.5793 4.3615 H 1 <1> 0.0451 64 H64 3.3797 3.4964 2.6731 H 1 <1> 0.0611 65 H65 1.5531 1.3116 0.1305 H 1 <1> 0.0491 66 H66 0.6893 1.5019 2.8039 H 1 <1> 0.0614 67 H67 -0.9300 1.9151 3.5796 H 1 <1> 0.0911 68 H68 -3.4675 0.1738 5.4258 H 1 <1> 0.0619 69 H69 -4.3819 2.5029 5.5757 H 1 <1> 0.0638 70 H70 4.2299 -4.5501 -1.8729 H 1 <1> 0.2031 71 H71 4.6068 -5.5349 0.3296 H 1 <1> 0.0346 72 H72 3.2363 -6.7028 0.2790 H 1 <1> 0.0346 73 H73 3.8427 -7.2893 2.6480 H 1 <1> 0.0255 74 H74 5.1076 -6.0251 2.7468 H 1 <1> 0.0255 75 H75 3.7598 -6.0534 3.9416 H 1 <1> 0.0255 76 H76 4.0851 -2.0607 4.3363 H 1 <1> 0.0305 77 H77 4.0748 -0.9541 2.9150 H 1 <1> 0.0305 78 H78 5.9869 1.4879 1.7865 H 1 <1> 0.0628 79 H79 1.6231 -0.1986 0.8731 H 1 <1> 0.0350 80 H80 -0.8421 -0.5794 0.4759 H 1 <1> 0.0234 81 H81 0.1497 -2.0619 0.6383 H 1 <1> 0.0234 82 H82 -0.8825 -1.5081 2.0068 H 1 <1> 0.0234 83 H83 -3.3997 2.3055 1.8194 H 1 <1> 0.0343 84 H84 -2.0746 3.4899 2.1133 H 1 <1> 0.0343 85 H85 -4.9888 6.1302 3.2876 H 1 <1> 0.0524 86 H86 -4.0484 5.6239 4.7253 H 1 <1> 0.0524 87 H87 -3.2389 5.7855 3.1243 H 1 <1> 0.0524 88 H88 -3.0682 4.4691 5.5022 H 1 <1> 0.0258 89 H89 -1.6707 3.4687 4.9983 H 1 <1> 0.0258 90 H90 -2.1252 4.9325 4.0518 H 1 <1> 0.0258 91 H91 -8.4791 1.2205 4.4539 H 1 <1> 0.0396 92 H92 -7.7420 1.4930 2.8445 H 1 <1> 0.0396 93 H93 -7.4507 -0.0515 3.7245 H 1 <1> 0.0396 94 H94 -2.3538 1.8887 6.7190 H 1 <1> 0.0255 95 H95 -1.1996 0.7065 6.0276 H 1 <1> 0.0255 96 H96 -1.3699 2.3425 5.2929 H 1 <1> 0.0255 97 H97 0.0638 2.7178 -1.1455 H 1 <1> 0.0243 98 H98 -0.6567 1.1481 -0.6714 H 1 <1> 0.0243 99 H99 -1.1279 2.6582 0.1902 H 1 <1> 0.0243 100 H100 4.7859 5.6872 2.3303 H 1 <1> 0.0287 101 H101 3.5649 5.9613 1.0345 H 1 <1> 0.0287 102 H102 2.8164 6.9031 3.1911 H 1 <1> 0.0231 103 H103 1.7412 5.5689 2.6699 H 1 <1> 0.0231 104 H104 2.9622 5.2949 3.9657 H 1 <1> 0.0231 105 H105 4.0201 1.7765 0.4016 H 1 <1> 0.0258 106 H106 4.2321 3.2367 -0.6136 H 1 <1> 0.0258 107 H107 5.6115 2.1085 -0.3502 H 1 <1> 0.0258 108 H108 4.3704 2.6118 5.3598 H 1 <1> 0.0241 109 H109 4.5678 3.9263 4.1595 H 1 <1> 0.0241 110 H110 3.6250 2.4500 3.7393 H 1 <1> 0.0241 111 H111 5.7795 0.0379 6.5676 H 1 <1> 0.0241 112 H112 4.4027 -1.1052 6.6401 H 1 <1> 0.0241 113 H113 5.8742 -1.5187 5.6868 H 1 <1> 0.0241 114 H114 0.9173 0.3817 4.5233 H 1 <1> 0.2103 115 H115 0.6246 -1.9072 5.1094 H 1 <1> 0.0258 116 H116 1.9899 -3.0072 4.7438 H 1 <1> 0.0258 117 H117 2.1387 -1.7845 6.0583 H 1 <1> 0.0258 118 H118 2.1141 -2.5641 -1.6743 H 1 <1> 0.2103 119 H119 2.8256 -4.2471 -3.7757 H 1 <1> 0.0778 120 H120 1.4025 -4.5057 -2.7194 H 1 <1> 0.0778 121 H121 2.4498 -3.0581 -2.4900 H 1 <1> 0.0778 122 H122 3.8987 -6.8689 -1.4946 H 1 <1> 0.0778 123 H123 2.2364 -6.6978 -2.1389 H 1 <1> 0.0778 124 H124 3.6566 -6.4340 -3.2151 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 57 1 3 2 3 1 4 3 58 1 5 3 4 1 6 4 59 1 7 4 5 1 8 5 6 1 9 6 60 1 10 6 7 1 11 7 2 1 12 6 8 1 13 4 9 1 14 9 10 1 15 10 61 1 16 10 11 1 17 11 12 1 18 12 13 1 19 13 62 1 20 13 14 1 21 14 15 1 22 15 63 1 23 15 16 1 24 16 17 1 25 17 18 1 26 18 19 1 27 19 20 1 28 20 16 1 29 20 21 1 30 21 64 1 31 21 22 1 32 22 23 1 33 23 24 1 34 24 65 1 35 24 25 1 36 25 66 1 37 25 26 1 38 26 10 1 39 26 27 1 40 25 28 1 41 28 29 1 42 29 67 1 43 29 30 1 44 30 31 1 45 31 68 1 46 31 32 1 47 32 69 1 48 32 33 1 49 33 34 1 50 34 29 1 51 33 35 1 52 35 36 1 53 33 37 1 54 32 38 1 55 38 39 1 56 39 40 2 57 39 41 1 58 31 42 1 59 24 43 1 60 23 44 2 61 21 45 1 62 45 46 1 63 20 47 1 64 18 48 2 65 15 49 1 66 14 50 2 67 13 51 1 68 11 52 1 69 11 53 1 70 3 54 1 71 1 55 1 72 1 56 1 73 1 70 1 74 7 71 1 75 7 72 1 76 8 73 1 77 8 74 1 78 8 75 1 79 12 76 1 80 12 77 1 81 16 78 1 82 26 79 1 83 27 80 1 84 27 81 1 85 27 82 1 86 34 83 1 87 34 84 1 88 36 85 1 89 36 86 1 90 36 87 1 91 37 88 1 92 37 89 1 93 37 90 1 94 41 91 1 95 41 92 1 96 41 93 1 97 42 94 1 98 42 95 1 99 42 96 1 100 43 97 1 101 43 98 1 102 43 99 1 103 45 100 1 104 45 101 1 105 46 102 1 106 46 103 1 107 46 104 1 108 47 105 1 109 47 106 1 110 47 107 1 111 49 108 1 112 49 109 1 113 49 110 1 114 51 111 1 115 51 112 1 116 51 113 1 117 52 114 1 118 53 115 1 119 53 116 1 120 53 117 1 121 54 118 1 122 55 119 1 123 55 120 1 124 55 121 1 125 56 122 1 126 56 123 1 127 56 124 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 28 31 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:40 2004 @MOLECULE 28 31 1 45 48 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -2.8861 -2.7595 2.8833 F 1 <1> -0.2337 2 C2 -1.7739 -2.2618 2.3022 C.ar 1 <1> 0.1258 3 C3 -1.8762 -1.2209 1.3716 C.ar 1 <1> 0.0720 4 C4 -0.7228 -0.7047 0.7690 C.ar 1 <1> -0.0119 5 C5 0.5330 -1.2296 1.0969 C.ar 1 <1> 0.0730 6 C6 0.6354 -2.2705 2.0275 C.ar 1 <1> 0.0517 7 C7 -0.5181 -2.7867 2.6301 C.ar 1 <1> -0.0193 8 C8 1.9827 -2.7948 2.3442 C.2 1 <1> 0.1728 9 C9 3.1306 -2.1733 1.6468 C.2 1 <1> 0.0625 10 C10 2.9289 -1.1796 0.7707 C.2 1 <1> 0.0349 11 N11 1.6905 -0.6984 0.4802 N.pl3 1 <1> -0.2541 12 C12 1.5569 0.3536 -0.4567 C.ar 1 <1> 0.0636 13 C13 1.3357 0.0633 -1.8083 C.ar 1 <1> -0.0314 14 C14 1.2036 1.1042 -2.7352 C.ar 1 <1> -0.0284 15 C15 1.2926 2.4352 -2.3106 C.ar 1 <1> 0.1070 16 C16 1.5138 2.7255 -0.9590 C.ar 1 <1> -0.0284 17 C17 1.6460 1.6846 -0.0320 C.ar 1 <1> -0.0314 18 F18 1.1652 3.4389 -3.2044 F 1 <1> -0.2321 19 C19 4.5051 -2.6506 1.9177 C.2 1 <1> 0.0829 20 O20 4.6889 -3.5693 2.6991 O.co2 1 <1> -0.5387 21 O21 5.5322 -2.0822 1.3140 O.co2 1 <1> -0.5387 22 O22 2.1416 -3.7081 3.1525 O.2 1 <1> -0.3403 23 N23 -3.1455 -0.6904 1.0402 N.pl3 1 <1> -0.3097 24 C24 -3.7996 0.4678 1.6659 C.3 1 <1> 0.0290 25 C25 -5.0409 0.8448 0.8360 C.3 1 <1> 0.0112 26 C26 -5.4188 -0.4845 0.1563 C.3 1 <1> -0.0031 27 C27 -4.0599 -1.1931 0.0048 C.3 1 <1> 0.0663 28 N28 -6.0782 -0.2730 -1.1403 N.4 1 <1> 0.2222 29 H29 -0.8020 0.1014 0.0486 H 1 <1> 0.0624 30 H30 -0.4389 -3.5928 3.3505 H 1 <1> 0.0613 31 H31 3.7910 -0.7398 0.2714 H 1 <1> 0.0788 32 H32 1.2667 -0.9673 -2.1371 H 1 <1> 0.0637 33 H33 1.0324 0.8795 -3.7817 H 1 <1> 0.0638 34 H34 1.5827 3.7561 -0.6302 H 1 <1> 0.0638 35 H35 1.8173 1.9093 1.0145 H 1 <1> 0.0637 36 H36 -4.1150 0.2144 2.6888 H 1 <1> 0.0510 37 H37 -3.1088 1.3235 1.6876 H 1 <1> 0.0510 38 H38 -5.8618 1.1957 1.4785 H 1 <1> 0.0339 39 H39 -4.8023 1.6088 0.0815 H 1 <1> 0.0339 40 H40 -6.0991 -1.0709 0.7912 H 1 <1> 0.0870 41 H41 -4.1854 -2.2784 0.1328 H 1 <1> 0.0564 42 H42 -3.6327 -0.9793 -0.9860 H 1 <1> 0.0564 43 H43 -6.9596 0.1918 -0.9883 H 1 <1> 0.1997 44 H44 -5.4998 0.3049 -1.7299 H 1 <1> 0.1997 45 H45 -6.2478 -1.1598 -1.5884 H 1 <1> 0.1997 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 12 ar 20 15 18 1 21 9 19 1 22 19 20 1 23 19 21 1 24 8 22 2 25 3 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 23 1 31 26 28 1 32 4 29 1 33 7 30 1 34 10 31 1 35 13 32 1 36 14 33 1 37 16 34 1 38 17 35 1 39 24 36 1 40 24 37 1 41 25 38 1 42 25 39 1 43 26 40 1 44 27 41 1 45 27 42 1 46 28 43 1 47 28 44 1 48 28 45 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 29 32 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:40 2004 @MOLECULE 29 32 1 44 47 1 0 0 SMALL GASTEIGER @ATOM 1 F1 3.4112 -2.4938 -2.3605 F 1 <1> -0.2275 2 C2 2.1860 -2.0806 -1.9723 C.ar 1 <1> 0.1500 3 C3 2.0467 -1.0722 -1.0113 C.ar 1 <1> 0.1494 4 N4 0.8295 -0.6637 -0.6276 N.ar 1 <1> -0.2449 5 C5 -0.2902 -1.1938 -1.1384 C.ar 1 <1> 0.1507 6 C6 -0.2239 -2.2060 -2.1033 C.ar 1 <1> 0.0760 7 C7 1.0340 -2.6536 -2.5242 C.ar 1 <1> -0.0096 8 C8 -1.4929 -2.7542 -2.6321 C.2 1 <1> 0.1779 9 C9 -2.7494 -2.1853 -2.0955 C.2 1 <1> 0.0643 10 C10 -2.7083 -1.2161 -1.1711 C.2 1 <1> 0.0406 11 N11 -1.5417 -0.7130 -0.6858 N.pl3 1 <1> -0.2296 12 C12 -1.5801 0.3107 0.2903 C.ar 1 <1> 0.1056 13 C13 -2.1156 0.0501 1.5573 C.ar 1 <1> 0.1444 14 C14 -2.1536 1.0630 2.5231 C.ar 1 <1> 0.0092 15 C15 -1.6561 2.3365 2.2218 C.ar 1 <1> 0.1149 16 C16 -1.1206 2.5971 0.9548 C.ar 1 <1> -0.0230 17 C17 -1.0826 1.5842 -0.0110 C.ar 1 <1> -0.0229 18 F18 -1.6928 3.3132 3.1530 F 1 <1> -0.2290 19 F19 -2.5953 -1.1779 1.8479 F 1 <1> -0.2263 20 C20 -4.0541 -2.6878 -2.5810 C.2 1 <1> 0.0831 21 O21 -4.0934 -3.5915 -3.3997 O.co2 1 <1> -0.5387 22 O22 -5.1753 -2.1584 -2.1281 O.co2 1 <1> -0.5387 23 O23 -1.5028 -3.6443 -3.4809 O.2 1 <1> -0.3394 24 N24 3.1987 -0.4803 -0.4414 N.pl3 1 <1> -0.2856 25 C25 3.8704 -1.0346 0.7429 C.3 1 <1> 0.0683 26 C26 5.3970 -1.1413 0.5711 C.3 1 <1> -0.0133 27 N27 5.9576 0.1436 0.1283 N.4 1 <1> 0.2298 28 C28 5.3440 0.5981 -1.1278 C.3 1 <1> -0.0133 29 C29 3.8166 0.7365 -0.9878 C.3 1 <1> 0.0683 30 H30 1.1152 -3.4361 -3.2700 H 1 <1> 0.0626 31 H31 -3.6474 -0.8149 -0.7930 H 1 <1> 0.0800 32 H32 -2.5682 0.8612 3.5041 H 1 <1> 0.0692 33 H33 -0.7354 3.5831 0.7215 H 1 <1> 0.0666 34 H34 -0.6680 1.7860 -0.9920 H 1 <1> 0.0667 35 H35 3.6699 -0.3825 1.6057 H 1 <1> 0.0570 36 H36 3.4785 -2.0440 0.9366 H 1 <1> 0.0570 37 H37 5.8576 -1.4126 1.5324 H 1 <1> 0.0834 38 H38 5.6299 -1.9052 -0.1853 H 1 <1> 0.0834 39 H39 5.7882 0.8421 0.8350 H 1 <1> 0.2015 40 H40 6.9489 0.0403 -0.0221 H 1 <1> 0.2015 41 H41 5.7581 1.5797 -1.4016 H 1 <1> 0.0834 42 H42 5.5552 -0.1329 -1.9222 H 1 <1> 0.0834 43 H43 3.5903 1.5718 -0.3088 H 1 <1> 0.0570 44 H44 3.3791 0.9293 -1.9784 H 1 <1> 0.0570 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 12 ar 20 15 18 1 21 13 19 1 22 9 20 1 23 20 21 1 24 20 22 1 25 8 23 2 26 3 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 29 1 32 29 24 1 33 7 30 1 34 10 31 1 35 14 32 1 36 16 33 1 37 17 34 1 38 25 35 1 39 25 36 1 40 26 37 1 41 26 38 1 42 27 39 1 43 27 40 1 44 28 41 1 45 28 42 1 46 29 43 1 47 29 44 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 60 63 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:40 2004 @MOLECULE 60 63 1 112 115 1 0 0 SMALL GASTEIGER @ATOM 1 N1 5.5160 9.4654 1.2685 N.pl3 1 <1> -0.3080 2 C2 5.5250 8.8247 0.0069 C.ar 1 <1> 0.0512 3 C3 4.5949 7.7801 0.0670 C.ar 1 <1> -0.0050 4 C4 4.0268 7.8281 1.4329 C.2 1 <1> -0.0299 5 C5 4.6171 8.8436 2.0778 C.2 1 <1> 0.0054 6 C6 2.9751 6.9026 1.9962 C.3 1 <1> 0.0035 7 C7 3.6291 5.5904 2.4267 C.3 1 <1> 0.1227 8 N8 4.6066 5.8566 3.4919 N.am 1 <1> -0.2571 9 C9 5.8960 5.6004 3.2904 C.2 1 <1> 0.3353 10 O10 6.2684 5.1499 2.2195 O.2 1 <1> -0.2946 11 O11 6.7929 5.8388 4.2709 O.3 1 <1> -0.2978 12 C12 8.1714 5.5731 3.9989 C.3 1 <1> 0.0659 13 C13 9.0044 5.8886 5.2380 C.3 1 <1> -0.0380 14 C14 8.3431 4.1019 3.6316 C.3 1 <1> -0.0380 15 C15 8.6379 6.4453 2.8369 C.3 1 <1> -0.0380 16 C16 2.5698 4.6448 2.9404 C.2 1 <1> 0.2198 17 O17 1.8468 4.9814 3.8768 O.2 1 <1> -0.3360 18 N18 2.4186 3.4480 2.3804 N.am 1 <1> -0.2848 19 C19 1.4548 2.4904 2.9415 C.3 1 <1> 0.1149 20 C20 0.0896 2.6995 2.2879 C.3 1 <1> -0.0205 21 C21 -0.9653 1.8910 3.0418 C.3 1 <1> -0.0486 22 C22 -2.3256 2.0784 2.3716 C.3 1 <1> -0.0326 23 C23 -3.3892 1.3095 3.1542 C.3 1 <1> 0.0308 24 N24 -4.6968 1.4842 2.5056 N.am 1 <1> -0.2699 25 C25 -5.7811 0.9232 3.0333 C.2 1 <1> 0.3344 26 O26 -5.6917 0.2693 4.0594 O.2 1 <1> -0.2946 27 O27 -6.9807 1.0772 2.4334 O.3 1 <1> -0.2989 28 C28 -8.1181 0.4557 3.0374 C.3 1 <1> 0.0773 29 C29 -9.3491 0.7499 2.2138 C.ar 1 <1> -0.0237 30 C30 -10.1188 1.8870 2.4870 C.ar 1 <1> -0.0566 31 C31 -11.2600 2.1598 1.7234 C.ar 1 <1> -0.0614 32 C32 -11.6317 1.2955 0.6866 C.ar 1 <1> -0.0617 33 C33 -10.8620 0.1584 0.4134 C.ar 1 <1> -0.0614 34 C34 -9.7207 -0.1144 1.1770 C.ar 1 <1> -0.0566 35 C35 1.9305 1.0824 2.6742 C.2 1 <1> 0.2189 36 O36 2.1969 0.7308 1.5260 O.2 1 <1> -0.3360 37 N37 2.0614 0.2224 3.6803 N.am 1 <1> -0.2847 38 C38 2.6023 -1.1218 3.4326 C.3 1 <1> 0.1187 39 C39 3.5968 -1.4819 4.5353 C.3 1 <1> 0.0157 40 C40 4.2288 -2.8180 4.2265 C.2 1 <1> 0.0462 41 O41 4.0042 -3.3673 3.1606 O.co2 1 <1> -0.5463 42 O42 5.0245 -3.3917 5.1098 O.co2 1 <1> -0.5463 43 C43 1.4737 -2.1250 3.4254 C.2 1 <1> 0.2191 44 O44 0.7416 -2.2342 4.4077 O.2 1 <1> -0.3360 45 N45 1.2714 -2.8907 2.3568 N.am 1 <1> -0.2846 46 C46 0.1785 -3.8738 2.3534 C.3 1 <1> 0.1186 47 C47 0.2639 -4.7259 1.0878 C.3 1 <1> 0.0047 48 C48 -0.8242 -5.7726 1.1114 C.ar 1 <1> -0.0446 49 C49 -0.6392 -6.9585 1.8321 C.ar 1 <1> -0.0585 50 C50 -1.6480 -7.9290 1.8539 C.ar 1 <1> -0.0615 51 C51 -2.8418 -7.7135 1.1551 C.ar 1 <1> -0.0617 52 C52 -3.0269 -6.5276 0.4345 C.ar 1 <1> -0.0615 53 C53 -2.0181 -5.5571 0.4126 C.ar 1 <1> -0.0585 54 C54 -1.1476 -3.1524 2.3860 C.2 1 <1> 0.2161 55 O55 -1.4201 -2.3267 1.5160 O.2 1 <1> -0.3362 56 N56 -2.0210 -3.4099 3.3554 N.am 1 <1> -0.3113 57 C57 4.3869 6.9628 -1.0504 C.ar 1 <1> -0.0605 58 C58 5.1090 7.1901 -2.2281 C.ar 1 <1> -0.0689 59 C59 6.0391 8.2347 -2.2883 C.ar 1 <1> -0.0673 60 C60 6.2472 9.0520 -1.1708 C.ar 1 <1> -0.0419 61 H61 6.0975 10.2737 1.5319 H 1 <1> 0.1869 62 H62 4.4064 9.1310 3.1068 H 1 <1> 0.0718 63 H63 2.4996 7.3676 2.8723 H 1 <1> 0.0335 64 H64 2.2175 6.6876 1.2283 H 1 <1> 0.0335 65 H65 4.1317 5.1239 1.5667 H 1 <1> 0.0673 66 H66 4.3020 6.2303 4.3680 H 1 <1> 0.1862 67 H67 10.0626 5.6816 5.0204 H 1 <1> 0.0255 68 H68 8.8944 6.9503 5.5036 H 1 <1> 0.0255 69 H69 8.6813 5.2564 6.0782 H 1 <1> 0.0255 70 H70 9.4055 3.9062 3.4241 H 1 <1> 0.0255 71 H71 8.0186 3.4660 4.4684 H 1 <1> 0.0255 72 H72 7.7537 3.8684 2.7327 H 1 <1> 0.0255 73 H73 9.6984 6.2348 2.6344 H 1 <1> 0.0255 74 H74 8.0491 6.2167 1.9364 H 1 <1> 0.0255 75 H75 8.5272 7.5082 3.0976 H 1 <1> 0.0255 76 H76 2.9606 3.1996 1.5776 H 1 <1> 0.1797 77 H77 1.3744 2.6353 4.0289 H 1 <1> 0.0664 78 H78 -0.1833 3.7644 2.3266 H 1 <1> 0.0293 79 H79 0.1202 2.3579 1.2428 H 1 <1> 0.0293 80 H80 -0.7022 0.8232 3.0208 H 1 <1> 0.0267 81 H81 -1.0300 2.2409 4.0826 H 1 <1> 0.0267 82 H82 -2.5928 3.1454 2.3617 H 1 <1> 0.0285 83 H83 -2.2911 1.6909 1.3427 H 1 <1> 0.0285 84 H84 -3.1396 0.2383 3.1693 H 1 <1> 0.0521 85 H85 -3.4475 1.6955 4.1825 H 1 <1> 0.0521 86 H86 -4.7710 2.0248 1.6676 H 1 <1> 0.1853 87 H87 -7.9697 -0.6334 3.0792 H 1 <1> 0.0587 88 H88 -8.2654 0.8534 4.0523 H 1 <1> 0.0587 89 H89 -9.8311 2.5562 3.2898 H 1 <1> 0.0621 90 H90 -11.8559 3.0403 1.9349 H 1 <1> 0.0618 91 H91 -12.5154 1.5067 0.0954 H 1 <1> 0.0618 92 H92 -11.1497 -0.5108 -0.3894 H 1 <1> 0.0618 93 H93 -9.1247 -0.9948 0.9655 H 1 <1> 0.0621 94 H94 1.7918 0.4902 4.6053 H 1 <1> 0.1797 95 H95 3.1040 -1.1479 2.4541 H 1 <1> 0.0666 96 H96 4.3868 -0.7184 4.5890 H 1 <1> 0.0337 97 H97 3.0745 -1.5498 5.5010 H 1 <1> 0.0337 98 H98 1.8627 -2.7976 1.5558 H 1 <1> 0.1797 99 H99 0.2523 -4.5172 3.2425 H 1 <1> 0.0667 100 H100 0.1274 -4.0905 0.2004 H 1 <1> 0.0342 101 H101 1.2410 -5.2291 1.0421 H 1 <1> 0.0342 102 H102 0.2851 -7.1253 2.3733 H 1 <1> 0.0620 103 H103 -1.5047 -8.8473 2.4118 H 1 <1> 0.0618 104 H104 -3.6229 -8.4649 1.1720 H 1 <1> 0.0618 105 H105 -3.9513 -6.3608 -0.1065 H 1 <1> 0.0618 106 H106 -2.1614 -4.6388 -0.1454 H 1 <1> 0.0620 107 H107 -2.8992 -2.9322 3.3770 H 1 <1> 0.1751 108 H108 -1.7995 -4.0813 4.0627 H 1 <1> 0.1751 109 H109 3.6667 6.1539 -1.0038 H 1 <1> 0.0581 110 H110 4.9479 6.5573 -3.0933 H 1 <1> 0.0575 111 H111 6.5982 8.4107 -3.2002 H 1 <1> 0.0576 112 H112 6.9675 9.8608 -1.2174 H 1 <1> 0.0599 @BOND 1 1 2 1 2 2 3 ar 3 3 4 1 4 4 5 2 5 5 1 1 6 4 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 11 12 1 13 12 13 1 14 12 14 1 15 12 15 1 16 7 16 1 17 16 17 2 18 16 18 1 19 18 19 1 20 19 20 1 21 20 21 1 22 21 22 1 23 22 23 1 24 23 24 1 25 24 25 1 26 25 26 2 27 25 27 1 28 27 28 1 29 28 29 1 30 29 30 ar 31 30 31 ar 32 31 32 ar 33 32 33 ar 34 33 34 ar 35 34 29 ar 36 19 35 1 37 35 36 2 38 35 37 1 39 37 38 1 40 38 39 1 41 39 40 1 42 40 41 1 43 40 42 1 44 38 43 1 45 43 44 2 46 43 45 1 47 45 46 1 48 46 47 1 49 47 48 1 50 48 49 ar 51 49 50 ar 52 50 51 ar 53 51 52 ar 54 52 53 ar 55 53 48 ar 56 46 54 1 57 54 55 2 58 54 56 1 59 3 57 ar 60 57 58 ar 61 58 59 ar 62 59 60 ar 63 60 2 ar 64 1 61 1 65 5 62 1 66 6 63 1 67 6 64 1 68 7 65 1 69 8 66 1 70 13 67 1 71 13 68 1 72 13 69 1 73 14 70 1 74 14 71 1 75 14 72 1 76 15 73 1 77 15 74 1 78 15 75 1 79 18 76 1 80 19 77 1 81 20 78 1 82 20 79 1 83 21 80 1 84 21 81 1 85 22 82 1 86 22 83 1 87 23 84 1 88 23 85 1 89 24 86 1 90 28 87 1 91 28 88 1 92 30 89 1 93 31 90 1 94 32 91 1 95 33 92 1 96 34 93 1 97 37 94 1 98 38 95 1 99 39 96 1 100 39 97 1 101 45 98 1 102 46 99 1 103 47 100 1 104 47 101 1 105 49 102 1 106 50 103 1 107 51 104 1 108 52 105 1 109 53 106 1 110 56 107 1 111 56 108 1 112 57 109 1 113 58 110 1 114 59 111 1 115 60 112 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 74 78 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:40 2004 @MOLECULE 74 78 1 131 135 1 0 0 SMALL 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<1> -0.2966 23 C23 2.5793 3.5083 0.6460 C.2 1 <1> 0.2602 24 C24 1.9447 2.1614 0.3946 C.3 1 <1> 0.0815 25 C25 1.4597 1.3499 1.6103 C.3 1 <1> 0.0832 26 C26 2.0495 -0.0636 1.4492 C.3 1 <1> 0.0129 27 C27 0.8816 -0.9238 0.9751 C.3 1 <1> -0.0576 28 O28 0.0325 1.2664 1.5759 O.3 1 <1> -0.3463 29 C29 -0.5655 1.8326 2.7449 C.3 1 <1> 0.1627 30 O30 -1.2478 0.8166 3.4846 O.3 1 <1> -0.3458 31 C31 -1.7772 1.3318 4.7090 C.3 1 <1> 0.0866 32 C32 -2.8249 2.4330 4.4617 C.3 1 <1> 0.1207 33 C33 -2.2470 3.5514 3.5750 C.3 1 <1> 0.0984 34 C34 -1.5195 2.9740 2.3465 C.3 1 <1> 0.0296 35 O35 -3.2937 4.4300 3.1537 O.3 1 <1> -0.3742 36 C36 -2.9773 5.8010 3.4086 C.3 1 <1> 0.0373 37 C37 -1.2890 4.4175 4.3878 C.3 1 <1> -0.0333 38 O38 -3.9640 1.8608 3.8135 O.3 1 <1> -0.2964 39 C39 -5.1628 1.9716 4.4242 C.2 1 <1> 0.2800 40 O40 -5.2565 2.5780 5.4787 O.2 1 <1> -0.2986 41 C41 -6.3635 1.3577 3.8144 C.ar 1 <1> 0.0627 42 C42 -6.2490 0.6272 2.6256 C.ar 1 <1> -0.0405 43 C43 -7.3848 0.0464 2.0488 C.ar 1 <1> -0.0569 44 C44 -8.6350 0.1961 2.6607 C.ar 1 <1> -0.0580 45 C45 -8.7495 0.9266 3.8496 C.ar 1 <1> -0.0569 46 C46 -7.6137 1.5074 4.4264 C.ar 1 <1> -0.0405 47 C47 -0.6458 1.8776 5.5756 C.3 1 <1> -0.0362 48 C48 0.7734 2.3467 -0.5657 C.3 1 <1> -0.0458 49 O49 1.8853 4.3425 1.2037 O.2 1 <1> -0.2961 50 C50 4.9175 5.7007 1.5030 C.3 1 <1> -0.0276 51 C51 3.9194 6.1212 2.5780 C.3 1 <1> -0.0630 52 C52 5.8088 2.8104 -0.3185 C.3 1 <1> -0.0315 53 O53 9.3361 5.1432 0.7133 O.2 1 <1> -0.2535 54 C54 5.7029 3.1705 3.8609 C.3 1 <1> -0.0493 55 O55 7.7510 0.3098 3.0912 O.2 1 <1> -0.3379 56 C56 6.4666 -0.3322 5.6259 C.3 1 <1> -0.0516 57 O57 3.0841 0.6748 4.1795 O.3 1 <1> -0.3862 58 C58 2.9609 -1.6400 4.8212 C.3 1 <1> -0.0336 59 O59 3.0083 -2.2527 -0.9773 O.3 1 <1> -0.3813 60 C60 3.4463 -3.9489 -2.9638 C.3 1 <1> -0.0430 61 C61 4.2956 -6.1172 -2.3810 C.3 1 <1> -0.0430 62 H62 2.7998 -4.7950 -0.6729 H 1 <1> 0.0879 63 H63 4.9729 -2.6675 -0.5081 H 1 <1> 0.0702 64 H64 2.7008 -3.0584 1.4950 H 1 <1> 0.0939 65 H65 3.3283 -5.3146 2.0153 H 1 <1> 0.0596 66 H66 2.2103 -1.8367 2.5730 H 1 <1> 0.0629 67 H67 5.1563 1.0625 4.8246 H 1 <1> 0.0427 68 H68 7.8056 2.9170 3.8754 H 1 <1> 0.0451 69 H69 4.5391 3.7929 2.2632 H 1 <1> 0.0611 70 H70 2.6417 1.5502 -0.1749 H 1 <1> 0.0491 71 H71 1.8573 1.7989 2.5181 H 1 <1> 0.0614 72 H72 0.2609 2.2275 3.3321 H 1 <1> 0.0911 73 H73 -2.2177 0.5250 5.2909 H 1 <1> 0.0619 74 H74 -3.1313 2.8558 5.4162 H 1 <1> 0.0635 75 H75 5.2682 -4.3517 -2.1263 H 1 <1> 0.2031 76 H76 5.7119 -5.2871 0.0855 H 1 <1> 0.0346 77 H77 4.3424 -6.4572 0.1014 H 1 <1> 0.0346 78 H78 5.0199 -6.9902 2.4639 H 1 <1> 0.0255 79 H79 6.2850 -5.7228 2.4969 H 1 <1> 0.0255 80 H80 4.9733 -5.7259 3.7316 H 1 <1> 0.0255 81 H81 5.3031 -1.7251 4.0277 H 1 <1> 0.0305 82 H82 5.2488 -0.6503 2.5831 H 1 <1> 0.0305 83 H83 7.1225 1.7679 1.3445 H 1 <1> 0.0628 84 H84 2.7363 0.0567 0.5985 H 1 <1> 0.0350 85 H85 0.2611 -0.3353 0.2833 H 1 <1> 0.0234 86 H86 1.2597 -1.8128 0.4491 H 1 <1> 0.0234 87 H87 0.2677 -1.2297 1.8350 H 1 <1> 0.0234 88 H88 -2.2605 2.5759 1.6377 H 1 <1> 0.0343 89 H89 -0.9294 3.7681 1.8657 H 1 <1> 0.0343 90 H90 -3.8121 6.4307 3.0671 H 1 <1> 0.0524 91 H91 -2.8287 5.9574 4.4872 H 1 <1> 0.0524 92 H92 -2.0672 6.0842 2.8597 H 1 <1> 0.0524 93 H93 -1.8238 4.8214 5.2601 H 1 <1> 0.0258 94 H94 -0.4401 3.8115 4.7372 H 1 <1> 0.0258 95 H95 -0.9250 5.2534 3.7724 H 1 <1> 0.0258 96 H96 -5.2810 0.5113 2.1517 H 1 <1> 0.0650 97 H97 -7.2962 -0.5192 1.1283 H 1 <1> 0.0638 98 H98 -9.5144 -0.2536 2.2140 H 1 <1> 0.0638 99 H99 -9.7175 1.0425 4.3235 H 1 <1> 0.0638 100 H100 -7.7023 2.0730 5.3469 H 1 <1> 0.0650 101 H101 -1.0692 2.2695 6.5122 H 1 <1> 0.0255 102 H102 0.0661 1.0734 5.8132 H 1 <1> 0.0255 103 H103 -0.1287 2.6924 5.0478 H 1 <1> 0.0255 104 H104 1.1129 2.9259 -1.4370 H 1 <1> 0.0243 105 H105 0.4095 1.3664 -0.9070 H 1 <1> 0.0243 106 H106 -0.0386 2.8948 -0.0656 H 1 <1> 0.0243 107 H107 5.9306 5.9771 1.8303 H 1 <1> 0.0287 108 H108 4.6712 6.2208 0.5656 H 1 <1> 0.0287 109 H109 3.9855 7.2097 2.7220 H 1 <1> 0.0231 110 H110 2.8977 5.8631 2.2628 H 1 <1> 0.0231 111 H111 4.1571 5.6193 3.5275 H 1 <1> 0.0231 112 H112 5.1149 2.0237 0.0125 H 1 <1> 0.0258 113 H113 5.2942 3.4612 -1.0407 H 1 <1> 0.0258 114 H114 6.6827 2.3406 -0.7934 H 1 <1> 0.0258 115 H115 5.6104 2.9694 4.9384 H 1 <1> 0.0241 116 H116 5.7699 4.2571 3.7038 H 1 <1> 0.0241 117 H117 4.8176 2.7708 3.3447 H 1 <1> 0.0241 118 H118 7.0593 0.4246 6.1607 H 1 <1> 0.0241 119 H119 5.6873 -0.7183 6.2993 H 1 <1> 0.0241 120 H120 7.1306 -1.1511 5.3122 H 1 <1> 0.0241 121 H121 2.1380 0.7175 4.2543 H 1 <1> 0.2103 122 H122 1.8668 -1.5580 4.8995 H 1 <1> 0.0258 123 H123 3.2225 -2.6645 4.5181 H 1 <1> 0.0258 124 H124 3.4081 -1.4128 5.8002 H 1 <1> 0.0258 125 H125 3.1559 -2.3642 -1.9091 H 1 <1> 0.2103 126 H126 3.8076 -4.0926 -3.9928 H 1 <1> 0.0778 127 H127 2.4169 -4.3292 -2.8893 H 1 <1> 0.0778 128 H128 3.4680 -2.8758 -2.7232 H 1 <1> 0.0778 129 H129 4.9525 -6.6618 -1.6868 H 1 <1> 0.0778 130 H130 3.2715 -6.5070 -2.2852 H 1 <1> 0.0778 131 H131 4.6588 -6.2656 -3.4086 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 62 1 3 2 3 1 4 3 63 1 5 3 4 1 6 4 64 1 7 4 5 1 8 5 6 1 9 6 65 1 10 6 7 1 11 7 2 1 12 6 8 1 13 4 9 1 14 9 10 1 15 10 66 1 16 10 11 1 17 11 12 1 18 12 13 1 19 13 67 1 20 13 14 1 21 14 15 1 22 15 68 1 23 15 16 1 24 16 17 1 25 17 18 1 26 18 19 1 27 19 20 1 28 20 16 1 29 20 21 1 30 21 69 1 31 21 22 1 32 22 23 1 33 23 24 1 34 24 70 1 35 24 25 1 36 25 71 1 37 25 26 1 38 26 10 1 39 26 27 1 40 25 28 1 41 28 29 1 42 29 72 1 43 29 30 1 44 30 31 1 45 31 73 1 46 31 32 1 47 32 74 1 48 32 33 1 49 33 34 1 50 34 29 1 51 33 35 1 52 35 36 1 53 33 37 1 54 32 38 1 55 38 39 1 56 39 40 2 57 39 41 1 58 41 42 ar 59 42 43 ar 60 43 44 ar 61 44 45 ar 62 45 46 ar 63 46 41 ar 64 31 47 1 65 24 48 1 66 23 49 2 67 21 50 1 68 50 51 1 69 20 52 1 70 18 53 2 71 15 54 1 72 14 55 2 73 13 56 1 74 11 57 1 75 11 58 1 76 3 59 1 77 1 60 1 78 1 61 1 79 1 75 1 80 7 76 1 81 7 77 1 82 8 78 1 83 8 79 1 84 8 80 1 85 12 81 1 86 12 82 1 87 16 83 1 88 26 84 1 89 27 85 1 90 27 86 1 91 27 87 1 92 34 88 1 93 34 89 1 94 36 90 1 95 36 91 1 96 36 92 1 97 37 93 1 98 37 94 1 99 37 95 1 100 42 96 1 101 43 97 1 102 44 98 1 103 45 99 1 104 46 100 1 105 47 101 1 106 47 102 1 107 47 103 1 108 48 104 1 109 48 105 1 110 48 106 1 111 50 107 1 112 50 108 1 113 51 109 1 114 51 110 1 115 51 111 1 116 52 112 1 117 52 113 1 118 52 114 1 119 54 115 1 120 54 116 1 121 54 117 1 122 56 118 1 123 56 119 1 124 56 120 1 125 57 121 1 126 58 122 1 127 58 123 1 128 58 124 1 129 59 125 1 130 60 126 1 131 60 127 1 132 60 128 1 133 61 129 1 134 61 130 1 135 61 131 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 77 81 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:40 2004 @MOLECULE 77 81 1 138 142 1 0 0 SMALL GASTEIGER @ATOM 1 N1 7.0104 -3.8972 -2.5987 N.4 1 <1> 0.2351 2 C2 6.3991 -3.7120 -1.2747 C.3 1 <1> 0.0124 3 C3 6.3614 -2.2144 -0.9184 C.3 1 <1> 0.1482 4 C4 5.9753 -2.0111 0.5585 C.3 1 <1> 0.1909 5 O5 6.8328 -2.7433 1.4380 O.3 1 <1> -0.3454 6 C6 6.7330 -4.1512 1.2084 C.3 1 <1> 0.0642 7 C7 7.1764 -4.5205 -0.2194 C.3 1 <1> 0.0190 8 C8 7.5806 -4.9063 2.2283 C.3 1 <1> -0.0384 9 O9 6.0158 -0.6196 0.8854 O.3 1 <1> -0.3421 10 C10 4.8246 -0.1906 1.5502 C.3 1 <1> 0.0951 11 C11 5.2791 0.2325 2.9594 C.3 1 <1> 0.0907 12 C12 6.8187 0.2704 2.9695 C.3 1 <1> -0.0086 13 C13 7.4844 1.4181 3.7508 C.3 1 <1> 0.0276 14 C14 8.5575 2.1731 3.0031 C.2 1 <1> 0.1315 15 C15 8.5248 3.6526 2.7030 C.3 1 <1> 0.0533 16 C16 8.7900 3.8846 1.2038 C.3 1 <1> 0.1158 17 O17 10.0236 4.6034 1.2387 O.3 1 <1> -0.2674 18 C18 9.9708 5.6388 0.3740 C.2 1 <1> 0.4018 19 O19 8.7880 5.7079 -0.2732 O.3 1 <1> -0.2634 20 C20 7.9414 4.6424 0.1660 C.3 1 <1> 0.1320 21 C21 6.4516 5.0899 0.4183 C.3 1 <1> 0.0980 22 O22 5.5725 4.6692 -0.6281 O.3 1 <1> -0.2966 23 C23 4.3315 4.1901 -0.3979 C.2 1 <1> 0.2602 24 C24 3.8409 2.7846 -0.6509 C.3 1 <1> 0.0815 25 C25 3.3192 1.9716 0.5485 C.3 1 <1> 0.0832 26 C26 4.0408 0.6121 0.4954 C.3 1 <1> 0.0129 27 C27 2.9993 -0.3634 -0.0452 C.3 1 <1> -0.0576 28 O28 1.9136 1.7599 0.3923 O.3 1 <1> -0.3463 29 C29 1.1653 2.3068 1.4812 C.3 1 <1> 0.1627 30 O30 0.5087 1.2576 2.1976 O.3 1 <1> -0.3458 31 C31 -0.1720 1.7617 3.3497 C.3 1 <1> 0.0868 32 C32 -1.2840 2.7565 2.9684 C.3 1 <1> 0.1223 33 C33 -0.7265 3.8937 2.0925 C.3 1 <1> 0.0986 34 C34 0.1566 3.3453 0.9562 C.3 1 <1> 0.0297 35 O35 -1.8024 4.6616 1.5469 O.3 1 <1> -0.3742 36 C36 -1.6298 6.0627 1.7746 C.3 1 <1> 0.0373 37 C37 0.0755 4.8670 2.9516 C.3 1 <1> -0.0333 38 O38 -2.3059 2.0647 2.2458 O.3 1 <1> -0.2925 39 C39 -3.5604 2.0871 2.7441 C.2 1 <1> 0.2811 40 O40 -3.8013 2.7154 3.7617 O.2 1 <1> -0.2939 41 C41 -4.6652 1.3345 2.0420 C.3 1 <1> 0.1457 42 O42 -5.9001 1.5488 2.7304 O.3 1 <1> -0.3592 43 C43 -6.9786 0.8231 2.1345 C.3 1 <1> 0.0741 44 C44 -8.2592 1.1262 2.8750 C.ar 1 <1> -0.0219 45 C45 -8.6193 0.3629 3.9920 C.ar 1 <1> -0.0564 46 C46 -9.8066 0.6440 4.6785 C.ar 1 <1> -0.0614 47 C47 -10.6337 1.6883 4.2482 C.ar 1 <1> -0.0617 48 C48 -10.2735 2.4517 3.1312 C.ar 1 <1> -0.0614 49 C49 -9.0863 2.1706 2.4446 C.ar 1 <1> -0.0564 50 C50 0.8246 2.4333 4.2900 C.3 1 <1> -0.0362 51 C51 2.7500 2.8343 -1.7168 C.3 1 <1> -0.0458 52 O52 3.5205 4.9760 0.0635 O.2 1 <1> -0.2961 53 C53 6.3846 6.6085 0.5741 C.3 1 <1> -0.0276 54 C54 5.2605 6.9716 1.5401 C.3 1 <1> -0.0630 55 C55 7.6834 3.7536 -1.0473 C.3 1 <1> -0.0315 56 O56 10.8881 6.4235 0.1975 O.2 1 <1> -0.2535 57 C57 7.1678 4.2338 3.0894 C.3 1 <1> -0.0493 58 O58 9.5162 1.5449 2.6151 O.2 1 <1> -0.3379 59 C59 8.0670 0.8706 5.0506 C.3 1 <1> -0.0516 60 O60 4.7557 1.5254 3.2748 O.3 1 <1> -0.3862 61 C61 4.7747 -0.7699 3.9936 C.3 1 <1> -0.0336 62 O62 5.4011 -1.5576 -1.7498 O.3 1 <1> -0.3813 63 C63 6.1623 -3.2695 -3.6222 C.3 1 <1> -0.0430 64 C64 7.1388 -5.3338 -2.8824 C.3 1 <1> -0.0430 65 H65 5.3857 -4.0976 -1.3653 H 1 <1> 0.0879 66 H66 7.3434 -1.7803 -1.0943 H 1 <1> 0.0702 67 H67 4.9410 -2.3096 0.7157 H 1 <1> 0.0939 68 H68 5.7108 -4.4833 1.3771 H 1 <1> 0.0596 69 H69 4.2512 -1.1034 1.6977 H 1 <1> 0.0629 70 H70 6.7196 2.1168 4.0834 H 1 <1> 0.0427 71 H71 9.2744 4.1699 3.2982 H 1 <1> 0.0451 72 H72 6.1045 4.6993 1.3726 H 1 <1> 0.0611 73 H73 4.6368 2.2206 -1.1327 H 1 <1> 0.0491 74 H74 3.5925 2.4826 1.4693 H 1 <1> 0.0614 75 H75 1.8978 2.7922 2.1227 H 1 <1> 0.0911 76 H76 -0.5925 0.9373 3.9219 H 1 <1> 0.0619 77 H77 -1.7111 3.1800 3.8750 H 1 <1> 0.0638 78 H78 7.9285 -3.4814 -2.6129 H 1 <1> 0.2031 79 H79 8.2484 -4.3035 -0.3359 H 1 <1> 0.0346 80 H80 6.9891 -5.5902 -0.3941 H 1 <1> 0.0346 81 H81 7.4927 -5.9861 2.0378 H 1 <1> 0.0255 82 H82 8.6356 -4.6104 2.1319 H 1 <1> 0.0255 83 H83 7.2224 -4.6919 3.2460 H 1 <1> 0.0255 84 H84 7.1779 -0.6702 3.4125 H 1 <1> 0.0305 85 H85 7.1625 0.3496 1.9276 H 1 <1> 0.0305 86 H86 8.9254 2.8855 0.7642 H 1 <1> 0.0628 87 H87 4.7891 0.7666 -0.2958 H 1 <1> 0.0350 88 H88 2.3958 0.1453 -0.8113 H 1 <1> 0.0234 89 H89 3.4988 -1.2311 -0.5007 H 1 <1> 0.0234 90 H90 2.3385 -0.6958 0.7689 H 1 <1> 0.0234 91 H91 -0.4799 2.8605 0.2014 H 1 <1> 0.0343 92 H92 0.7173 4.1734 0.4981 H 1 <1> 0.0343 93 H93 -2.4813 6.6042 1.3367 H 1 <1> 0.0524 94 H94 -1.5938 6.2655 2.8551 H 1 <1> 0.0524 95 H95 -0.7014 6.4088 1.2969 H 1 <1> 0.0524 96 H96 -0.5691 5.2487 3.7571 H 1 <1> 0.0258 97 H97 0.9382 4.3505 3.3976 H 1 <1> 0.0258 98 H98 0.4205 5.7123 2.3381 H 1 <1> 0.0258 99 H99 -4.7659 1.6979 1.0087 H 1 <1> 0.0734 100 H100 -4.4406 0.2577 2.0406 H 1 <1> 0.0734 101 H101 -7.0953 1.1249 1.0832 H 1 <1> 0.0610 102 H102 -6.7797 -0.2570 2.1948 H 1 <1> 0.0610 103 H103 -7.9789 -0.4457 4.3253 H 1 <1> 0.0621 104 H104 -10.0855 0.0530 5.5433 H 1 <1> 0.0618 105 H105 -11.5530 1.9059 4.7798 H 1 <1> 0.0618 106 H106 -10.9139 3.2604 2.7980 H 1 <1> 0.0618 107 H107 -8.8074 2.7616 1.5797 H 1 <1> 0.0621 108 H108 0.2857 2.8150 5.1697 H 1 <1> 0.0255 109 H109 1.5786 1.7038 4.6206 H 1 <1> 0.0255 110 H110 1.3154 3.2741 3.7780 H 1 <1> 0.0255 111 H111 3.1160 3.4139 -2.5771 H 1 <1> 0.0243 112 H112 2.5044 1.8152 -2.0500 H 1 <1> 0.0243 113 H113 1.8517 3.3231 -1.3117 H 1 <1> 0.0243 114 H114 7.3362 6.9844 0.9778 H 1 <1> 0.0287 115 H115 6.1806 7.0749 -0.4010 H 1 <1> 0.0287 116 H116 5.2192 8.0657 1.6465 H 1 <1> 0.0231 117 H117 4.2977 6.6134 1.1469 H 1 <1> 0.0231 118 H118 5.4534 6.5229 2.5257 H 1 <1> 0.0231 119 H119 7.0327 2.9188 -0.7478 H 1 <1> 0.0258 120 H120 7.1823 4.3328 -1.8368 H 1 <1> 0.0258 121 H121 8.6340 3.3491 -1.4249 H 1 <1> 0.0258 122 H122 6.9956 4.0592 4.1617 H 1 <1> 0.0241 123 H123 7.1548 5.3166 2.8963 H 1 <1> 0.0241 124 H124 6.3708 3.7405 2.5137 H 1 <1> 0.0241 125 H125 8.5413 1.6937 5.6052 H 1 <1> 0.0241 126 H126 7.2659 0.4378 5.6678 H 1 <1> 0.0241 127 H127 8.8248 0.1048 4.8288 H 1 <1> 0.0241 128 H128 3.8066 1.4858 3.2646 H 1 <1> 0.2103 129 H129 3.6750 -0.7836 3.9724 H 1 <1> 0.0258 130 H130 5.1501 -1.7759 3.7551 H 1 <1> 0.0258 131 H131 5.1098 -0.4730 4.9983 H 1 <1> 0.0258 132 H132 5.6417 -1.6846 -2.6600 H 1 <1> 0.2103 133 H133 6.6266 -3.4126 -4.6091 H 1 <1> 0.0778 134 H134 5.1670 -3.7378 -3.6234 H 1 <1> 0.0778 135 H135 6.0694 -2.1917 -3.4230 H 1 <1> 0.0778 136 H136 7.7744 -5.7955 -2.1124 H 1 <1> 0.0778 137 H137 6.1476 -5.8103 -2.8615 H 1 <1> 0.0778 138 H138 7.6052 -5.4814 -3.8676 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 65 1 3 2 3 1 4 3 66 1 5 3 4 1 6 4 67 1 7 4 5 1 8 5 6 1 9 6 68 1 10 6 7 1 11 7 2 1 12 6 8 1 13 4 9 1 14 9 10 1 15 10 69 1 16 10 11 1 17 11 12 1 18 12 13 1 19 13 70 1 20 13 14 1 21 14 15 1 22 15 71 1 23 15 16 1 24 16 17 1 25 17 18 1 26 18 19 1 27 19 20 1 28 20 16 1 29 20 21 1 30 21 72 1 31 21 22 1 32 22 23 1 33 23 24 1 34 24 73 1 35 24 25 1 36 25 74 1 37 25 26 1 38 26 10 1 39 26 27 1 40 25 28 1 41 28 29 1 42 29 75 1 43 29 30 1 44 30 31 1 45 31 76 1 46 31 32 1 47 32 77 1 48 32 33 1 49 33 34 1 50 34 29 1 51 33 35 1 52 35 36 1 53 33 37 1 54 32 38 1 55 38 39 1 56 39 40 2 57 39 41 1 58 41 42 1 59 42 43 1 60 43 44 1 61 44 45 ar 62 45 46 ar 63 46 47 ar 64 47 48 ar 65 48 49 ar 66 49 44 ar 67 31 50 1 68 24 51 1 69 23 52 2 70 21 53 1 71 53 54 1 72 20 55 1 73 18 56 2 74 15 57 1 75 14 58 2 76 13 59 1 77 11 60 1 78 11 61 1 79 3 62 1 80 1 63 1 81 1 64 1 82 1 78 1 83 7 79 1 84 7 80 1 85 8 81 1 86 8 82 1 87 8 83 1 88 12 84 1 89 12 85 1 90 16 86 1 91 26 87 1 92 27 88 1 93 27 89 1 94 27 90 1 95 34 91 1 96 34 92 1 97 36 93 1 98 36 94 1 99 36 95 1 100 37 96 1 101 37 97 1 102 37 98 1 103 41 99 1 104 41 100 1 105 43 101 1 106 43 102 1 107 45 103 1 108 46 104 1 109 47 105 1 110 48 106 1 111 49 107 1 112 50 108 1 113 50 109 1 114 50 110 1 115 51 111 1 116 51 112 1 117 51 113 1 118 53 114 1 119 53 115 1 120 54 116 1 121 54 117 1 122 54 118 1 123 55 119 1 124 55 120 1 125 55 121 1 126 57 122 1 127 57 123 1 128 57 124 1 129 59 125 1 130 59 126 1 131 59 127 1 132 60 128 1 133 61 129 1 134 61 130 1 135 61 131 1 136 62 132 1 137 63 133 1 138 63 134 1 139 63 135 1 140 64 136 1 141 64 137 1 142 64 138 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 29 32 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:40 2004 @MOLECULE 29 32 1 45 48 1 0 0 SMALL GASTEIGER @ATOM 1 F1 3.0720 2.9685 -2.8219 F 1 <1> -0.2337 2 C2 2.0342 2.3388 -2.2312 C.ar 1 <1> 0.1258 3 C3 2.2714 1.3428 -1.2764 C.ar 1 <1> 0.0721 4 C4 1.1952 0.6898 -0.6638 C.ar 1 <1> -0.0118 5 C5 -0.1183 1.0328 -1.0060 C.ar 1 <1> 0.0736 6 C6 -0.3556 2.0288 -1.9608 C.ar 1 <1> 0.0518 7 C7 0.7207 2.6818 -2.5734 C.ar 1 <1> -0.0193 8 C8 -1.7597 2.3591 -2.2920 C.2 1 <1> 0.1728 9 C9 -2.8168 1.6046 -1.5821 C.2 1 <1> 0.0626 10 C10 -2.4871 0.6676 -0.6827 C.2 1 <1> 0.0355 11 N11 -1.1966 0.3646 -0.3790 N.pl3 1 <1> -0.2500 12 C12 -0.9269 -0.6379 0.5825 C.ar 1 <1> 0.1012 13 C13 -0.8512 -0.3038 1.9399 C.ar 1 <1> 0.1436 14 C14 -0.5844 -1.2957 2.8912 C.ar 1 <1> 0.0090 15 C15 -0.3933 -2.6218 2.4850 C.ar 1 <1> 0.1148 16 C16 -0.4690 -2.9560 1.1276 C.ar 1 <1> -0.0232 17 C17 -0.7358 -1.9640 0.1763 C.ar 1 <1> -0.0238 18 F18 -0.1361 -3.5783 3.4023 F 1 <1> -0.2291 19 F19 -1.0355 0.9750 2.3316 F 1 <1> -0.2264 20 C20 -4.2417 1.8858 -1.8665 C.2 1 <1> 0.0829 21 O21 -4.5435 2.7222 -2.7018 O.co2 1 <1> -0.5387 22 O22 -5.1860 1.2316 -1.2163 O.co2 1 <1> -0.5387 23 O23 -2.0364 3.2238 -3.1217 O.2 1 <1> -0.3403 24 N24 3.5990 0.9961 -0.9305 N.pl3 1 <1> -0.3051 25 C25 4.3086 1.6101 0.2010 C.3 1 <1> 0.0637 26 C26 5.0069 0.5756 1.1031 C.3 1 <1> -0.0140 27 N27 5.8505 -0.3224 0.3012 N.4 1 <1> 0.2297 28 C28 5.0729 -1.0107 -0.7391 C.3 1 <1> -0.0140 29 C29 4.3754 -0.0059 -1.6748 C.3 1 <1> 0.0637 30 H30 1.3789 -0.0814 0.0755 H 1 <1> 0.0624 31 H31 0.5370 3.4530 -3.3127 H 1 <1> 0.0613 32 H32 -3.2844 0.1271 -0.1747 H 1 <1> 0.0789 33 H33 -0.5258 -1.0370 3.9422 H 1 <1> 0.0691 34 H34 -0.3211 -3.9828 0.8131 H 1 <1> 0.0665 35 H35 -0.7944 -2.2227 -0.8747 H 1 <1> 0.0665 36 H36 5.0760 2.2956 -0.1877 H 1 <1> 0.0561 37 H37 3.5864 2.1660 0.8168 H 1 <1> 0.0561 38 H38 5.6433 1.0950 1.8346 H 1 <1> 0.0833 39 H39 4.2500 -0.0275 1.6259 H 1 <1> 0.0833 40 H40 6.5756 0.2147 -0.1480 H 1 <1> 0.2015 41 H41 6.2615 -1.0188 0.9030 H 1 <1> 0.2015 42 H42 5.7458 -1.6378 -1.3423 H 1 <1> 0.0833 43 H43 4.3024 -1.6361 -0.2646 H 1 <1> 0.0833 44 H44 5.1356 0.5209 -2.2702 H 1 <1> 0.0561 45 H45 3.6880 -0.5489 -2.3400 H 1 <1> 0.0561 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 12 ar 20 15 18 1 21 13 19 1 22 9 20 1 23 20 21 1 24 20 22 1 25 8 23 2 26 3 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 29 1 32 29 24 1 33 4 30 1 34 7 31 1 35 10 32 1 36 14 33 1 37 16 34 1 38 17 35 1 39 25 36 1 40 25 37 1 41 26 38 1 42 26 39 1 43 27 40 1 44 27 41 1 45 28 42 1 46 28 43 1 47 29 44 1 48 29 45 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 73 77 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:40 2004 @MOLECULE 73 77 1 132 136 1 0 0 SMALL GASTEIGER @ATOM 1 N1 4.0462 -4.8618 -1.9973 N.4 1 <1> 0.2351 2 C2 3.5265 -4.6869 -0.6334 C.3 1 <1> 0.0124 3 C3 3.7159 -3.2269 -0.1823 C.3 1 <1> 0.1482 4 C4 3.4283 -3.0757 1.3230 C.3 1 <1> 0.1909 5 O5 4.2123 -3.9783 2.1076 O.3 1 <1> -0.3454 6 C6 3.9052 -5.3397 1.7958 C.3 1 <1> 0.0642 7 C7 4.2283 -5.6661 0.3258 C.3 1 <1> 0.0190 8 C8 4.6825 -6.2733 2.7193 C.3 1 <1> -0.0384 9 O9 3.6788 -1.7292 1.7340 O.3 1 <1> -0.3421 10 C10 2.5906 -1.1878 2.4873 C.3 1 <1> 0.0951 11 C11 3.1622 -0.9304 3.8939 C.3 1 <1> 0.0907 12 C12 4.6908 -1.1054 3.8237 C.3 1 <1> -0.0086 13 C13 5.5455 -0.1174 4.6386 C.3 1 <1> 0.0276 14 C14 6.6800 0.5331 3.8832 C.2 1 <1> 0.1315 15 C15 6.8425 2.0203 3.6788 C.3 1 <1> 0.0533 16 C16 7.0710 2.3174 2.1850 C.3 1 <1> 0.1158 17 O17 8.3938 2.8556 2.1986 O.3 1 <1> -0.2674 18 C18 8.4489 3.9461 1.4048 C.2 1 <1> 0.4018 19 O19 7.2601 4.2220 0.8275 O.3 1 <1> -0.2634 20 C20 6.2923 3.2552 1.2438 C.3 1 <1> 0.1320 21 C21 4.8930 3.8847 1.6033 C.3 1 <1> 0.0980 22 O22 3.9178 3.6627 0.5813 O.3 1 <1> -0.2966 23 C23 2.6332 3.3440 0.8473 C.2 1 <1> 0.2602 24 C24 1.9388 2.0404 0.5333 C.3 1 <1> 0.0815 25 C25 1.3616 1.2254 1.7056 C.3 1 <1> 0.0832 26 C26 1.8816 -0.2134 1.5286 C.3 1 <1> 0.0129 27 C27 0.6901 -0.9964 0.9845 C.3 1 <1> -0.0576 28 O28 -0.0653 1.2204 1.6121 O.3 1 <1> -0.3463 29 C29 -0.6801 1.7879 2.7718 C.3 1 <1> 0.1627 30 O30 -1.4453 0.7917 3.4551 O.3 1 <1> -0.3458 31 C31 -1.9965 1.3031 4.6715 C.3 1 <1> 0.0868 32 C32 -2.9731 2.4656 4.4136 C.3 1 <1> 0.1223 33 C33 -2.3005 3.5734 3.5822 C.3 1 <1> 0.0986 34 C34 -1.5548 2.9893 2.3680 C.3 1 <1> 0.0297 35 O35 -3.2807 4.5181 3.1444 O.3 1 <1> -0.3742 36 C36 -2.9026 5.8629 3.4499 C.3 1 <1> 0.0373 37 C37 -1.3321 4.3650 4.4563 C.3 1 <1> -0.0333 38 O38 -4.1133 1.9729 3.7049 O.3 1 <1> -0.2923 39 C39 -5.3287 2.1329 4.2703 C.2 1 <1> 0.2842 40 O40 -5.4334 2.7160 5.3368 O.2 1 <1> -0.2935 41 C41 -6.5586 1.5902 3.5827 C.3 1 <1> 0.1557 42 O42 -7.4390 2.6629 3.2373 O.3 1 <1> -0.3605 43 C43 -8.7474 2.1537 3.5085 C.3 1 <1> 0.0495 44 C44 -8.7178 0.6885 3.9816 C.3 1 <1> -0.0260 45 C45 -7.2718 0.5795 4.5000 C.3 1 <1> -0.0099 46 C46 -0.8744 1.7642 5.5973 C.3 1 <1> -0.0362 47 C47 0.8196 2.3138 -0.4673 C.3 1 <1> -0.0458 48 O48 1.9622 4.2000 1.4000 O.2 1 <1> -0.2961 49 C49 5.0475 5.3835 1.8575 C.3 1 <1> -0.0276 50 C50 4.0297 5.8296 2.9034 C.3 1 <1> -0.0630 51 C51 5.8581 2.4969 -0.0072 C.3 1 <1> -0.0315 52 O52 9.4589 4.6074 1.2288 O.2 1 <1> -0.2535 53 C53 5.5994 2.7543 4.1731 C.3 1 <1> -0.0493 54 O54 7.5224 -0.1924 3.4057 O.2 1 <1> -0.3379 55 C55 6.1023 -0.8290 5.8684 C.3 1 <1> -0.0516 56 O56 2.8406 0.3971 4.3174 O.3 1 <1> -0.3862 57 C57 2.5682 -1.9234 4.8887 C.3 1 <1> -0.0336 58 O58 2.8216 -2.3879 -0.9181 O.3 1 <1> -0.3813 59 C59 3.2503 -4.0537 -2.9324 C.3 1 <1> -0.0430 60 C60 3.9583 -6.2792 -2.3771 C.3 1 <1> -0.0430 61 H61 2.4659 -4.9222 -0.6935 H 1 <1> 0.0879 62 H62 4.7404 -2.9207 -0.3831 H 1 <1> 0.0702 63 H63 2.3702 -3.2394 1.5165 H 1 <1> 0.0939 64 H64 2.8549 -5.5389 1.9979 H 1 <1> 0.0596 65 H65 1.9014 -2.0210 2.6078 H 1 <1> 0.0629 66 H66 4.9022 0.6550 5.0550 H 1 <1> 0.0427 67 H67 7.6832 2.3868 4.2641 H 1 <1> 0.0451 68 H68 4.5371 3.4800 2.5485 H 1 <1> 0.0611 69 H69 2.6252 1.4072 -0.0250 H 1 <1> 0.0491 70 H70 1.7448 1.6286 2.6407 H 1 <1> 0.0614 71 H71 0.1413 2.1221 3.4022 H 1 <1> 0.0911 72 H72 -2.5030 0.5066 5.2126 H 1 <1> 0.0619 73 H73 -3.2957 2.8797 5.3666 H 1 <1> 0.0638 74 H74 5.0121 -4.5762 -2.0347 H 1 <1> 0.2031 75 H75 5.3140 -5.5910 0.1658 H 1 <1> 0.0346 76 H76 3.8847 -6.6851 0.0946 H 1 <1> 0.0346 77 H77 4.4351 -7.3148 2.4664 H 1 <1> 0.0255 78 H78 5.7633 -6.1193 2.5851 H 1 <1> 0.0255 79 H79 4.4036 -6.0830 3.7662 H 1 <1> 0.0255 80 H80 4.9333 -2.1150 4.1869 H 1 <1> 0.0305 81 H81 4.9957 -1.0019 2.7719 H 1 <1> 0.0305 82 H82 7.0448 1.3422 1.6769 H 1 <1> 0.0628 83 H83 2.6083 -0.1086 0.7096 H 1 <1> 0.0350 84 H84 0.1308 -0.3574 0.2853 H 1 <1> 0.0234 85 H85 1.0418 -1.8907 0.4492 H 1 <1> 0.0234 86 H86 0.0259 -1.2906 1.8104 H 1 <1> 0.0234 87 H87 -2.2861 2.6505 1.6195 H 1 <1> 0.0343 88 H88 -0.9040 3.7623 1.9334 H 1 <1> 0.0343 89 H89 -3.6879 6.5455 3.0932 H 1 <1> 0.0524 90 H90 -2.7904 5.9832 4.5375 H 1 <1> 0.0524 91 H91 -1.9568 6.1104 2.9457 H 1 <1> 0.0524 92 H92 -1.8801 4.7747 5.3176 H 1 <1> 0.0258 93 H93 -0.5317 3.7051 4.8220 H 1 <1> 0.0258 94 H94 -0.8992 5.1955 3.8794 H 1 <1> 0.0258 95 H95 -6.2573 1.0625 2.6658 H 1 <1> 0.0770 96 H96 -9.2133 2.7601 4.2992 H 1 <1> 0.0560 97 H97 -9.3516 2.2057 2.5908 H 1 <1> 0.0560 98 H98 -9.4410 0.5037 4.7895 H 1 <1> 0.0288 99 H99 -8.8934 -0.0136 3.1532 H 1 <1> 0.0288 100 H100 -7.1905 0.8791 5.5552 H 1 <1> 0.0302 101 H101 -6.8627 -0.4326 4.3649 H 1 <1> 0.0302 102 H102 -1.3146 2.1541 6.5269 H 1 <1> 0.0255 103 H103 -0.2166 0.9168 5.8405 H 1 <1> 0.0255 104 H104 -0.2934 2.5631 5.1135 H 1 <1> 0.0255 105 H105 1.2251 2.8960 -1.3079 H 1 <1> 0.0243 106 H106 0.4184 1.3639 -0.8501 H 1 <1> 0.0243 107 H107 0.0180 2.8922 0.0153 H 1 <1> 0.0243 108 H108 6.0596 5.5959 2.2324 H 1 <1> 0.0287 109 H109 4.8681 5.9403 0.9260 H 1 <1> 0.0287 110 H110 4.1476 6.9088 3.0804 H 1 <1> 0.0231 111 H111 3.0095 5.6355 2.5407 H 1 <1> 0.0231 112 H112 4.2010 5.2911 3.8471 H 1 <1> 0.0231 113 H113 5.1103 1.7407 0.2739 H 1 <1> 0.0258 114 H114 5.4090 3.1930 -0.7308 H 1 <1> 0.0258 115 H115 6.7246 1.9927 -0.4599 H 1 <1> 0.0258 116 H116 5.4521 2.5308 5.2400 H 1 <1> 0.0241 117 H117 5.7304 3.8394 4.0493 H 1 <1> 0.0241 118 H118 4.7161 2.4167 3.6112 H 1 <1> 0.0241 119 H119 6.7120 -0.1196 6.4473 H 1 <1> 0.0241 120 H120 5.2764 -1.1893 6.4993 H 1 <1> 0.0241 121 H121 6.7341 -1.6745 5.5586 H 1 <1> 0.0241 122 H122 1.8958 0.4892 4.3557 H 1 <1> 0.2103 123 H123 1.4777 -1.7843 4.9258 H 1 <1> 0.0258 124 H124 2.7872 -2.9524 4.5677 H 1 <1> 0.0258 125 H125 2.9861 -1.7461 5.8906 H 1 <1> 0.0258 126 H126 3.0012 -2.4831 -1.8461 H 1 <1> 0.2103 127 H127 3.6455 -4.1903 -3.9498 H 1 <1> 0.0778 128 H128 2.1999 -4.3794 -2.9095 H 1 <1> 0.0778 129 H129 3.3191 -2.9899 -2.6613 H 1 <1> 0.0778 130 H130 4.5562 -6.8764 -1.6729 H 1 <1> 0.0778 131 H131 2.9118 -6.6152 -2.3330 H 1 <1> 0.0778 132 H132 4.3551 -6.4206 -3.3932 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 61 1 3 2 3 1 4 3 62 1 5 3 4 1 6 4 63 1 7 4 5 1 8 5 6 1 9 6 64 1 10 6 7 1 11 7 2 1 12 6 8 1 13 4 9 1 14 9 10 1 15 10 65 1 16 10 11 1 17 11 12 1 18 12 13 1 19 13 66 1 20 13 14 1 21 14 15 1 22 15 67 1 23 15 16 1 24 16 17 1 25 17 18 1 26 18 19 1 27 19 20 1 28 20 16 1 29 20 21 1 30 21 68 1 31 21 22 1 32 22 23 1 33 23 24 1 34 24 69 1 35 24 25 1 36 25 70 1 37 25 26 1 38 26 10 1 39 26 27 1 40 25 28 1 41 28 29 1 42 29 71 1 43 29 30 1 44 30 31 1 45 31 72 1 46 31 32 1 47 32 73 1 48 32 33 1 49 33 34 1 50 34 29 1 51 33 35 1 52 35 36 1 53 33 37 1 54 32 38 1 55 38 39 1 56 39 40 2 57 39 41 1 58 41 42 1 59 42 43 1 60 43 44 1 61 44 45 1 62 45 41 1 63 31 46 1 64 24 47 1 65 23 48 2 66 21 49 1 67 49 50 1 68 20 51 1 69 18 52 2 70 15 53 1 71 14 54 2 72 13 55 1 73 11 56 1 74 11 57 1 75 3 58 1 76 1 59 1 77 1 60 1 78 1 74 1 79 7 75 1 80 7 76 1 81 8 77 1 82 8 78 1 83 8 79 1 84 12 80 1 85 12 81 1 86 16 82 1 87 26 83 1 88 27 84 1 89 27 85 1 90 27 86 1 91 34 87 1 92 34 88 1 93 36 89 1 94 36 90 1 95 36 91 1 96 37 92 1 97 37 93 1 98 37 94 1 99 41 95 1 100 43 96 1 101 43 97 1 102 44 98 1 103 44 99 1 104 45 100 1 105 45 101 1 106 46 102 1 107 46 103 1 108 46 104 1 109 47 105 1 110 47 106 1 111 47 107 1 112 49 108 1 113 49 109 1 114 50 110 1 115 50 111 1 116 50 112 1 117 51 113 1 118 51 114 1 119 51 115 1 120 53 116 1 121 53 117 1 122 53 118 1 123 55 119 1 124 55 120 1 125 55 121 1 126 56 122 1 127 57 123 1 128 57 124 1 129 57 125 1 130 58 126 1 131 59 127 1 132 59 128 1 133 59 129 1 134 60 130 1 135 60 131 1 136 60 132 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 30 33 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:40 2004 @MOLECULE 30 33 1 54 57 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -2.4854 3.0158 2.8437 F 1 <1> -0.2337 2 C2 -1.4660 2.3393 2.2730 C.ar 1 <1> 0.1258 3 C3 -1.7278 1.3750 1.2925 C.ar 1 <1> 0.0721 4 C4 -0.6707 0.6734 0.7006 C.ar 1 <1> -0.0119 5 C5 0.6484 0.9362 1.0894 C.ar 1 <1> 0.0725 6 C6 0.9102 1.9006 2.0699 C.ar 1 <1> 0.0516 7 C7 -0.1469 2.6021 2.6617 C.ar 1 <1> -0.0193 8 C8 2.3194 2.1459 2.4500 C.2 1 <1> 0.1728 9 C9 3.3548 1.3458 1.7586 C.2 1 <1> 0.0624 10 C10 3.0023 0.4446 0.8317 C.2 1 <1> 0.0344 11 N11 1.7071 0.2197 0.4829 N.pl3 1 <1> -0.2557 12 C12 1.4128 -0.7493 -0.5054 C.ar 1 <1> 0.0639 13 C13 1.0606 -2.0504 -0.1271 C.ar 1 <1> -0.0275 14 C14 0.7694 -3.0090 -1.1049 C.ar 1 <1> -0.0627 15 C15 0.8303 -2.6667 -2.4610 C.ar 1 <1> -0.0674 16 C16 1.1825 -1.3656 -2.8393 C.ar 1 <1> -0.0627 17 C17 1.4737 -0.4069 -1.8615 C.ar 1 <1> -0.0275 18 C18 1.8536 0.9965 -2.2695 C.3 1 <1> -0.0394 19 C19 0.9949 -2.4196 1.3356 C.3 1 <1> -0.0394 20 C20 4.7835 1.5417 2.0917 C.2 1 <1> 0.0829 21 O21 5.1045 2.3429 2.9539 O.co2 1 <1> -0.5387 22 O22 5.7103 0.8495 1.4559 O.co2 1 <1> -0.5387 23 O23 2.6173 2.9792 3.3043 O.2 1 <1> -0.3403 24 N24 -3.0610 1.1093 0.8996 N.pl3 1 <1> -0.3051 25 C25 -3.6874 1.7947 -0.2401 C.3 1 <1> 0.0638 26 C26 -4.4057 0.8047 -1.1758 C.3 1 <1> -0.0125 27 N27 -5.3246 -0.0660 -0.4285 N.4 1 <1> 0.2358 28 C28 -4.6152 -0.8111 0.6215 C.3 1 <1> -0.0125 29 C29 -3.9005 0.1319 1.6072 C.3 1 <1> 0.0638 30 C30 -5.9630 -1.0123 -1.3547 C.3 1 <1> -0.0430 31 H31 -0.8735 -0.0732 -0.0587 H 1 <1> 0.0624 32 H32 0.0559 3.3488 3.4209 H 1 <1> 0.0613 33 H33 3.7841 -0.1307 0.3380 H 1 <1> 0.0787 34 H34 0.4967 -4.0164 -0.8120 H 1 <1> 0.0587 35 H35 0.6048 -3.4090 -3.2181 H 1 <1> 0.0583 36 H36 1.2297 -1.1005 -3.8893 H 1 <1> 0.0587 37 H37 1.8449 1.0650 -3.3673 H 1 <1> 0.0274 38 H38 1.1287 1.7154 -1.8600 H 1 <1> 0.0274 39 H39 2.8637 1.2330 -1.9039 H 1 <1> 0.0274 40 H40 1.2553 -1.5379 1.9396 H 1 <1> 0.0274 41 H41 -0.0237 -2.7435 1.5953 H 1 <1> 0.0274 42 H42 1.7113 -3.2259 1.5515 H 1 <1> 0.0274 43 H43 -4.4282 2.5170 0.1333 H 1 <1> 0.0561 44 H44 -2.9125 2.3178 -0.8195 H 1 <1> 0.0561 45 H45 -4.9877 1.3651 -1.9223 H 1 <1> 0.0834 46 H46 -3.6599 0.1722 -1.6794 H 1 <1> 0.0834 47 H47 -6.0441 0.4986 -0.0047 H 1 <1> 0.2032 48 H48 -5.3376 -1.4184 1.1865 H 1 <1> 0.0834 49 H49 -3.8600 -1.4622 0.1571 H 1 <1> 0.0834 50 H50 -4.6505 0.6801 2.1962 H 1 <1> 0.0561 51 H51 -3.2573 -0.4590 2.2758 H 1 <1> 0.0561 52 H52 -6.4912 -0.4470 -2.1366 H 1 <1> 0.0778 53 H53 -5.1995 -1.6483 -1.8265 H 1 <1> 0.0778 54 H54 -6.6883 -1.6366 -0.8123 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 12 ar 20 17 18 1 21 13 19 1 22 9 20 1 23 20 21 1 24 20 22 1 25 8 23 2 26 3 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 29 1 32 29 24 1 33 27 30 1 34 4 31 1 35 7 32 1 36 10 33 1 37 14 34 1 38 15 35 1 39 16 36 1 40 18 37 1 41 18 38 1 42 18 39 1 43 19 40 1 44 19 41 1 45 19 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 28 48 1 52 28 49 1 53 29 50 1 54 29 51 1 55 30 52 1 56 30 53 1 57 30 54 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 50 52 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:40 2004 @MOLECULE 50 52 1 94 96 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -0.1321 -5.4246 -3.2327 S.3 1 <1> -0.1640 2 C2 -0.5284 -3.7260 -2.7128 C.3 1 <1> -0.0039 3 C3 0.7238 -3.0634 -2.1402 C.3 1 <1> -0.0115 4 C4 0.4496 -1.5798 -1.8984 C.3 1 <1> 0.1156 5 N5 1.6237 -0.9613 -1.2661 N.am 1 <1> -0.2848 6 C6 2.6467 -0.5577 -2.0142 C.2 1 <1> 0.2198 7 O7 2.6086 -0.6986 -3.2356 O.2 1 <1> -0.3360 8 C8 3.8547 0.0735 -1.3643 C.3 1 <1> 0.1227 9 N9 4.0844 1.4043 -1.9451 N.am 1 <1> -0.2571 10 C10 4.1714 2.4694 -1.1534 C.2 1 <1> 0.3353 11 O11 4.0694 2.3408 0.0556 O.2 1 <1> -0.2946 12 O12 4.3724 3.6929 -1.6875 O.3 1 <1> -0.2978 13 C13 4.5442 4.7957 -0.7935 C.3 1 <1> 0.0659 14 C14 4.6293 6.0916 -1.5949 C.3 1 <1> -0.0380 15 C15 3.3566 4.8656 0.1622 C.3 1 <1> -0.0380 16 C16 5.8302 4.6068 0.0061 C.3 1 <1> -0.0380 17 C17 5.0807 -0.8060 -1.6055 C.3 1 <1> 0.0035 18 C18 6.2818 -0.1925 -0.9263 C.2 1 <1> -0.0299 19 C19 7.3314 0.3772 -1.5341 C.2 1 <1> 0.0054 20 N20 8.2298 0.8246 -0.6162 N.pl3 1 <1> -0.3080 21 C21 7.7490 0.5351 0.6828 C.ar 1 <1> 0.0512 22 C22 6.5157 -0.1102 0.5328 C.ar 1 <1> -0.0050 23 C23 5.7979 -0.5197 1.6630 C.ar 1 <1> -0.0605 24 C24 6.3136 -0.2840 2.9431 C.ar 1 <1> -0.0689 25 C25 7.5470 0.3613 3.0930 C.ar 1 <1> -0.0673 26 C26 8.2647 0.7708 1.9629 C.ar 1 <1> -0.0419 27 C27 -0.7479 -1.4306 -0.9908 C.2 1 <1> 0.2189 28 O28 -0.6381 -1.6533 0.2139 O.2 1 <1> -0.3360 29 N29 -1.9214 -1.0584 -1.4941 N.am 1 <1> -0.2847 30 C30 -3.0706 -0.8488 -0.6017 C.3 1 <1> 0.1187 31 C31 -2.9367 0.5064 0.0913 C.3 1 <1> 0.0157 32 C32 -2.8288 1.5954 -0.9491 C.2 1 <1> 0.0462 33 O33 -2.0373 1.4823 -1.8706 O.co2 1 <1> -0.5463 34 O34 -3.5908 2.6697 -0.8616 O.co2 1 <1> -0.5463 35 C35 -4.3464 -0.8774 -1.4089 C.2 1 <1> 0.2191 36 O36 -4.3067 -0.7180 -2.6278 O.2 1 <1> -0.3360 37 N37 -5.5131 -1.0750 -0.8017 N.am 1 <1> -0.2843 38 C38 -6.7538 -1.1162 -1.5891 C.3 1 <1> 0.1212 39 C39 -7.8653 -1.7521 -0.7555 C.3 1 <1> 0.0050 40 C40 -7.4934 -3.1777 -0.4247 C.ar 1 <1> -0.0446 41 C41 -7.6007 -4.1740 -1.4025 C.ar 1 <1> -0.0585 42 C42 -7.2559 -5.4958 -1.0958 C.ar 1 <1> -0.0615 43 C43 -6.8040 -5.8213 0.1886 C.ar 1 <1> -0.0617 44 C44 -6.6967 -4.8251 1.1664 C.ar 1 <1> -0.0615 45 C45 -7.0415 -3.5033 0.8597 C.ar 1 <1> -0.0585 46 C46 -7.1533 0.2886 -1.9727 C.2 1 <1> 0.2351 47 O47 -7.0405 1.2040 -1.1590 O.2 1 <1> -0.3329 48 N48 -7.6272 0.5360 -3.1906 N.am 1 <1> -0.2326 49 N49 -7.9905 1.8593 -3.5557 N.3 1 <1> -0.2401 50 C50 -1.6858 -6.0831 -3.9144 C.3 1 <1> -0.0181 51 H51 -0.8759 -3.1425 -3.5781 H 1 <1> 0.0377 52 H52 -1.3074 -3.7457 -1.9365 H 1 <1> 0.0377 53 H53 0.9920 -3.5363 -1.1840 H 1 <1> 0.0301 54 H54 1.5561 -3.1601 -2.8529 H 1 <1> 0.0301 55 H55 0.2329 -1.0795 -2.8538 H 1 <1> 0.0664 56 H56 1.6533 -0.8440 -0.2734 H 1 <1> 0.1797 57 H57 3.6918 0.1623 -0.2801 H 1 <1> 0.0673 58 H58 4.1752 1.5087 -2.9355 H 1 <1> 0.1862 59 H59 4.7613 6.9342 -0.9003 H 1 <1> 0.0255 60 H60 5.4895 6.0536 -2.2793 H 1 <1> 0.0255 61 H61 3.7015 6.2407 -2.1666 H 1 <1> 0.0255 62 H62 3.4966 5.7159 0.8458 H 1 <1> 0.0255 63 H63 2.4261 5.0122 -0.4058 H 1 <1> 0.0255 64 H64 3.2942 3.9389 0.7514 H 1 <1> 0.0255 65 H65 5.9546 5.4587 0.6907 H 1 <1> 0.0255 66 H66 5.7730 3.6795 0.5950 H 1 <1> 0.0255 67 H67 6.6929 4.5658 -0.6751 H 1 <1> 0.0255 68 H68 4.9087 -1.8086 -1.1871 H 1 <1> 0.0335 69 H69 5.2808 -0.8792 -2.6846 H 1 <1> 0.0335 70 H70 7.4487 0.4692 -2.6129 H 1 <1> 0.0718 71 H71 9.1184 1.2986 -0.8322 H 1 <1> 0.1869 72 H72 4.8429 -1.0192 1.5469 H 1 <1> 0.0581 73 H73 5.7579 -0.6011 3.8182 H 1 <1> 0.0575 74 H74 7.9463 0.5439 4.0841 H 1 <1> 0.0576 75 H75 9.2197 1.2704 2.0790 H 1 <1> 0.0599 76 H76 -2.0220 -0.9211 -2.4795 H 1 <1> 0.1797 77 H77 -3.1106 -1.6505 0.1503 H 1 <1> 0.0666 78 H78 -3.8231 0.6959 0.7144 H 1 <1> 0.0337 79 H79 -2.0305 0.5186 0.7147 H 1 <1> 0.0337 80 H80 -5.5463 -1.1955 0.1905 H 1 <1> 0.1797 81 H81 -6.5943 -1.7009 -2.5070 H 1 <1> 0.0670 82 H82 -7.9958 -1.1916 0.1819 H 1 <1> 0.0342 83 H83 -8.8057 -1.7527 -1.3261 H 1 <1> 0.0342 84 H84 -7.9507 -3.9220 -2.3970 H 1 <1> 0.0620 85 H85 -7.3388 -6.2672 -1.8529 H 1 <1> 0.0618 86 H86 -6.5371 -6.8448 0.4261 H 1 <1> 0.0618 87 H87 -6.3467 -5.0772 2.1609 H 1 <1> 0.0618 88 H88 -6.9586 -2.7319 1.6168 H 1 <1> 0.0620 89 H89 -7.7276 -0.2098 -3.8491 H 1 <1> 0.2025 90 H90 -8.3498 1.8570 -4.5742 H 1 <1> 0.1417 91 H91 -8.7757 2.2180 -2.9067 H 1 <1> 0.1417 92 H92 -1.5192 -7.1168 -4.2517 H 1 <1> 0.0340 93 H93 -2.4663 -6.0807 -3.1393 H 1 <1> 0.0340 94 H94 -2.0071 -5.4739 -4.7720 H 1 <1> 0.0340 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 9 10 1 10 10 11 2 11 10 12 1 12 12 13 1 13 13 14 1 14 13 15 1 15 13 16 1 16 8 17 1 17 17 18 1 18 18 19 2 19 19 20 1 20 20 21 1 21 21 22 ar 22 22 18 1 23 22 23 ar 24 23 24 ar 25 24 25 ar 26 25 26 ar 27 26 21 ar 28 4 27 1 29 27 28 2 30 27 29 1 31 29 30 1 32 30 31 1 33 31 32 1 34 32 33 1 35 32 34 1 36 30 35 1 37 35 36 2 38 35 37 1 39 37 38 1 40 38 39 1 41 39 40 1 42 40 41 ar 43 41 42 ar 44 42 43 ar 45 43 44 ar 46 44 45 ar 47 45 40 ar 48 38 46 1 49 46 47 2 50 46 48 1 51 48 49 1 52 1 50 1 53 2 51 1 54 2 52 1 55 3 53 1 56 3 54 1 57 4 55 1 58 5 56 1 59 8 57 1 60 9 58 1 61 14 59 1 62 14 60 1 63 14 61 1 64 15 62 1 65 15 63 1 66 15 64 1 67 16 65 1 68 16 66 1 69 16 67 1 70 17 68 1 71 17 69 1 72 19 70 1 73 20 71 1 74 23 72 1 75 24 73 1 76 25 74 1 77 26 75 1 78 29 76 1 79 30 77 1 80 31 78 1 81 31 79 1 82 37 80 1 83 38 81 1 84 39 82 1 85 39 83 1 86 41 84 1 87 42 85 1 88 43 86 1 89 44 87 1 90 45 88 1 91 48 89 1 92 49 90 1 93 49 91 1 94 50 92 1 95 50 93 1 96 50 94 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 63 65 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:40 2004 @MOLECULE 63 65 1 118 120 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -6.0183 0.5138 0.4300 N.4 1 <1> 0.2351 2 C2 -4.8344 1.0574 -0.2510 C.3 1 <1> 0.0124 3 C3 -3.7693 1.4579 0.7864 C.3 1 <1> 0.1482 4 C4 -2.6381 2.2684 0.1269 C.3 1 <1> 0.1909 5 O5 -3.1409 3.4044 -0.5814 O.3 1 <1> -0.3454 6 C6 -4.0016 3.0097 -1.6530 C.3 1 <1> 0.0642 7 C7 -5.2383 2.2547 -1.1314 C.3 1 <1> 0.0190 8 C8 -4.4380 4.2364 -2.4490 C.3 1 <1> -0.0384 9 O9 -1.6984 2.6898 1.1191 O.3 1 <1> -0.3421 10 C10 -0.3933 2.8901 0.5700 C.3 1 <1> 0.0951 11 C11 -0.3789 4.2197 -0.2070 C.3 1 <1> 0.0907 12 C12 -0.3220 4.0721 -1.7390 C.3 1 <1> -0.0086 13 C13 0.7160 4.9972 -2.3986 C.3 1 <1> 0.0276 14 C14 1.6585 4.3569 -3.3900 C.2 1 <1> 0.1317 15 C15 3.1608 4.4676 -3.2798 C.3 1 <1> 0.0535 16 C16 3.9535 3.1463 -3.2989 C.3 1 <1> 0.0989 17 C17 4.9687 3.0240 -2.1491 C.3 1 <1> 0.1152 18 C18 4.9051 1.6860 -1.3891 C.3 1 <1> 0.0982 19 O19 4.8218 1.7998 0.0339 O.3 1 <1> -0.2965 20 C20 3.9059 1.1862 0.8131 C.2 1 <1> 0.2602 21 C21 3.0269 1.8537 1.8436 C.3 1 <1> 0.0815 22 C22 1.5223 1.5553 1.7067 C.3 1 <1> 0.0832 23 C23 0.6418 2.8188 1.7080 C.3 1 <1> 0.0129 24 C24 -0.0737 2.9356 3.0508 C.3 1 <1> -0.0576 25 O25 1.1163 0.7025 2.7804 O.3 1 <1> -0.3463 26 C26 1.6767 -0.6080 2.6649 C.3 1 <1> 0.1625 27 O27 2.4086 -0.7194 1.4415 O.3 1 <1> -0.3482 28 C28 3.0609 -1.9879 1.3396 C.3 1 <1> 0.0615 29 C29 2.0519 -3.1511 1.3215 C.3 1 <1> 0.0024 30 C30 1.1180 -3.0867 2.5442 C.3 1 <1> 0.0733 31 C31 0.5608 -1.6659 2.7504 C.3 1 <1> 0.0274 32 O32 0.0416 -4.0145 2.3853 O.3 1 <1> -0.3766 33 C33 0.0080 -4.9814 3.4383 C.3 1 <1> 0.0372 34 C34 1.8660 -3.5391 3.7950 C.3 1 <1> -0.0356 35 C35 4.0364 -2.1655 2.4996 C.3 1 <1> -0.0385 36 C36 3.4959 1.4582 3.2408 C.3 1 <1> -0.0458 37 O37 3.7764 -0.0186 0.6716 O.2 1 <1> -0.2961 38 C38 6.1205 0.8366 -1.7581 C.3 1 <1> -0.0275 39 C39 5.6608 -0.4109 -2.5073 C.3 1 <1> -0.0630 40 O40 6.2905 3.2239 -2.6570 O.3 1 <1> -0.3838 41 C41 4.7700 4.1776 -1.1702 C.3 1 <1> -0.0313 42 O42 4.6447 3.0348 -4.5458 O.3 1 <1> -0.3877 43 C43 3.6748 5.3705 -4.3974 C.3 1 <1> -0.0492 44 O44 1.1902 3.7285 -4.3118 O.2 1 <1> -0.3379 45 C45 1.5339 5.6826 -1.3078 C.3 1 <1> -0.0516 46 O46 -1.5262 4.9940 0.1521 O.3 1 <1> -0.3862 47 C47 0.7971 5.0709 0.2631 C.3 1 <1> -0.0336 48 O48 -3.2193 0.2765 1.3752 O.3 1 <1> -0.3813 49 C49 -6.3611 -0.7924 -0.1509 C.3 1 <1> -0.0430 50 C50 -7.1489 1.4377 0.2597 C.3 1 <1> -0.0430 51 H51 -4.4597 0.2482 -0.8743 H 1 <1> 0.0879 52 H52 -4.2355 2.0609 1.5628 H 1 <1> 0.0702 53 H53 -2.0711 1.6315 -0.5488 H 1 <1> 0.0939 54 H54 -3.4553 2.3855 -2.3571 H 1 <1> 0.0596 55 H55 -0.2079 2.0743 -0.1256 H 1 <1> 0.0629 56 H56 0.1974 5.8209 -2.8848 H 1 <1> 0.0427 57 H57 3.4094 5.0159 -2.3735 H 1 <1> 0.0452 58 H58 3.2559 2.3129 -3.2468 H 1 <1> 0.0634 59 H59 4.0609 1.1045 -1.7538 H 1 <1> 0.0612 60 H60 3.1856 2.9296 1.8103 H 1 <1> 0.0491 61 H61 1.3521 1.0050 0.7837 H 1 <1> 0.0614 62 H62 2.3517 -0.7113 3.5119 H 1 <1> 0.0911 63 H63 3.6764 -2.0172 0.4429 H 1 <1> 0.0595 64 H64 -5.8297 0.4115 1.4149 H 1 <1> 0.2031 65 H65 -5.8545 2.9374 -0.5279 H 1 <1> 0.0346 66 H66 -5.8218 1.8776 -1.9842 H 1 <1> 0.0346 67 H67 -5.0984 3.9155 -3.2681 H 1 <1> 0.0255 68 H68 -4.9879 4.9307 -1.7967 H 1 <1> 0.0255 69 H69 -3.5577 4.7397 -2.8751 H 1 <1> 0.0255 70 H70 -0.0570 3.0338 -1.9873 H 1 <1> 0.0305 71 H71 -1.3092 4.3175 -2.1575 H 1 <1> 0.0305 72 H72 1.3075 3.6887 1.6078 H 1 <1> 0.0350 73 H73 0.6708 2.8840 3.8590 H 1 <1> 0.0234 74 H74 -0.6022 3.8983 3.1117 H 1 <1> 0.0234 75 H75 -0.7880 2.1075 3.1685 H 1 <1> 0.0234 76 H76 1.4391 -3.0908 0.4100 H 1 <1> 0.0318 77 H77 2.5945 -4.1076 1.3461 H 1 <1> 0.0318 78 H78 -0.1836 -1.4494 1.9701 H 1 <1> 0.0342 79 H79 0.0934 -1.5982 3.7438 H 1 <1> 0.0342 80 H80 -0.8349 -5.6673 3.2679 H 1 <1> 0.0524 81 H81 0.9439 -5.5593 3.4469 H 1 <1> 0.0524 82 H82 -0.1304 -4.4773 4.4061 H 1 <1> 0.0524 83 H83 2.2569 -4.5542 3.6310 H 1 <1> 0.0257 84 H84 2.7073 -2.8594 3.9954 H 1 <1> 0.0257 85 H85 1.1821 -3.5535 4.6564 H 1 <1> 0.0257 86 H86 4.5290 -3.1446 2.4065 H 1 <1> 0.0255 87 H87 4.8013 -1.3756 2.4708 H 1 <1> 0.0255 88 H88 3.4935 -2.1272 3.4555 H 1 <1> 0.0255 89 H89 4.5707 1.6737 3.3321 H 1 <1> 0.0243 90 H90 2.9487 2.0383 3.9984 H 1 <1> 0.0243 91 H91 3.3314 0.3825 3.4012 H 1 <1> 0.0243 92 H92 6.7954 1.4134 -2.4075 H 1 <1> 0.0287 93 H93 6.6511 0.5283 -0.8453 H 1 <1> 0.0287 94 H94 6.5412 -1.0163 -2.7690 H 1 <1> 0.0231 95 H95 4.9931 -1.0074 -1.8684 H 1 <1> 0.0231 96 H96 5.1373 -0.1223 -3.4307 H 1 <1> 0.0231 97 H97 6.3207 4.0507 -3.1239 H 1 <1> 0.2104 98 H98 4.8171 5.1279 -1.7223 H 1 <1> 0.0259 99 H99 3.7861 4.0932 -0.6858 H 1 <1> 0.0259 100 H100 5.5647 4.1654 -0.4098 H 1 <1> 0.0259 101 H101 4.0173 3.1104 -5.2551 H 1 <1> 0.2099 102 H102 3.1093 6.3139 -4.3843 H 1 <1> 0.0241 103 H103 4.7413 5.5901 -4.2417 H 1 <1> 0.0241 104 H104 3.5312 4.8804 -5.3716 H 1 <1> 0.0241 105 H105 2.2760 6.3440 -1.7788 H 1 <1> 0.0241 106 H106 0.8737 6.2847 -0.6663 H 1 <1> 0.0241 107 H107 2.0589 4.9286 -0.7030 H 1 <1> 0.0241 108 H108 -1.5564 5.0819 1.0975 H 1 <1> 0.2103 109 H109 0.7508 5.1725 1.3574 H 1 <1> 0.0258 110 H110 1.7451 4.5854 -0.0117 H 1 <1> 0.0258 111 H111 0.7421 6.0708 -0.1921 H 1 <1> 0.0258 112 H112 -3.9192 -0.2214 1.7812 H 1 <1> 0.2103 113 H113 -7.2473 -1.1918 0.3639 H 1 <1> 0.0778 114 H114 -6.5894 -0.6788 -1.2209 H 1 <1> 0.0778 115 H115 -5.5237 -1.4932 -0.0184 H 1 <1> 0.0778 116 H116 -6.8843 2.4119 0.6967 H 1 <1> 0.0778 117 H117 -7.3655 1.5722 -0.8103 H 1 <1> 0.0778 118 H118 -8.0367 1.0431 0.7754 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 51 1 3 2 3 1 4 3 52 1 5 3 4 1 6 4 53 1 7 4 5 1 8 5 6 1 9 6 54 1 10 6 7 1 11 7 2 1 12 6 8 1 13 4 9 1 14 9 10 1 15 10 55 1 16 10 11 1 17 11 12 1 18 12 13 1 19 13 56 1 20 13 14 1 21 14 15 1 22 15 57 1 23 15 16 1 24 16 58 1 25 16 17 1 26 17 18 1 27 18 59 1 28 18 19 1 29 19 20 1 30 20 21 1 31 21 60 1 32 21 22 1 33 22 61 1 34 22 23 1 35 23 10 1 36 23 24 1 37 22 25 1 38 25 26 1 39 26 62 1 40 26 27 1 41 27 28 1 42 28 63 1 43 28 29 1 44 29 30 1 45 30 31 1 46 31 26 1 47 30 32 1 48 32 33 1 49 30 34 1 50 28 35 1 51 21 36 1 52 20 37 2 53 18 38 1 54 38 39 1 55 17 40 1 56 17 41 1 57 16 42 1 58 15 43 1 59 14 44 2 60 13 45 1 61 11 46 1 62 11 47 1 63 3 48 1 64 1 49 1 65 1 50 1 66 1 64 1 67 7 65 1 68 7 66 1 69 8 67 1 70 8 68 1 71 8 69 1 72 12 70 1 73 12 71 1 74 23 72 1 75 24 73 1 76 24 74 1 77 24 75 1 78 29 76 1 79 29 77 1 80 31 78 1 81 31 79 1 82 33 80 1 83 33 81 1 84 33 82 1 85 34 83 1 86 34 84 1 87 34 85 1 88 35 86 1 89 35 87 1 90 35 88 1 91 36 89 1 92 36 90 1 93 36 91 1 94 38 92 1 95 38 93 1 96 39 94 1 97 39 95 1 98 39 96 1 99 40 97 1 100 41 98 1 101 41 99 1 102 41 100 1 103 42 101 1 104 43 102 1 105 43 103 1 106 43 104 1 107 45 105 1 108 45 106 1 109 45 107 1 110 46 108 1 111 47 109 1 112 47 110 1 113 47 111 1 114 48 112 1 115 49 113 1 116 49 114 1 117 49 115 1 118 50 116 1 119 50 117 1 120 50 118 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 19 20 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:40 2004 @MOLECULE 19 20 1 30 31 1 0 0 SMALL GASTEIGER @ATOM 1 N1 2.1011 -0.0446 -1.1151 N.am 1 <1> -0.2416 2 C2 2.9250 -1.0698 -1.7717 C.3 1 <1> 0.0864 3 C3 4.2310 -1.1601 -0.9606 C.3 1 <1> -0.0196 4 C4 4.2591 0.1882 -0.2171 C.3 1 <1> -0.0076 5 C5 2.8325 0.6829 -0.2288 C.2 1 <1> 0.0625 6 C6 2.2901 1.6761 0.4889 C.2 1 <1> 0.0861 7 C7 0.8530 1.9725 0.2959 C.2 1 <1> -0.0162 8 C8 0.1277 1.2588 -0.5760 C.2 1 <1> 0.0275 9 C9 0.8074 0.1797 -1.3270 C.2 1 <1> 0.2378 10 O10 0.1828 -0.5021 -2.1381 O.2 1 <1> -0.3280 11 C11 -1.3395 1.5470 -0.7861 C.3 1 <1> -0.0155 12 C12 -2.1652 0.7439 0.2180 C.3 1 <1> -0.0121 13 C13 -3.6303 1.0569 0.0295 C.2 1 <1> 0.0438 14 O14 -3.9809 1.8327 -0.8443 O.co2 1 <1> -0.5464 15 O15 -4.5318 0.4910 0.8102 O.co2 1 <1> -0.5464 16 O16 3.0448 2.3969 1.3765 O.3 1 <1> -0.3704 17 C17 2.2098 -2.3994 -1.7454 C.2 1 <1> 0.0705 18 O18 1.7902 -2.8457 -0.6903 O.co2 1 <1> -0.5439 19 O19 2.0385 -3.0789 -2.8640 O.co2 1 <1> -0.5439 20 H20 3.1315 -0.7956 -2.8167 H 1 <1> 0.0624 21 H21 4.2041 -1.9954 -0.2454 H 1 <1> 0.0294 22 H22 5.1075 -1.2573 -1.6180 H 1 <1> 0.0294 23 H23 4.6007 0.0555 0.8200 H 1 <1> 0.0317 24 H24 4.9089 0.9076 -0.7368 H 1 <1> 0.0317 25 H25 0.3832 2.7736 0.8646 H 1 <1> 0.0685 26 H26 -1.5350 2.6184 -0.6317 H 1 <1> 0.0323 27 H27 -1.6349 1.2548 -1.8045 H 1 <1> 0.0323 28 H28 -2.0072 -0.3324 0.0548 H 1 <1> 0.0312 29 H29 -1.8723 1.0147 1.2431 H 1 <1> 0.0312 30 H30 3.9355 2.0667 1.3647 H 1 <1> 0.1969 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 1 1 6 5 6 2 7 6 7 1 8 7 8 2 9 8 9 1 10 9 1 1 11 9 10 2 12 8 11 1 13 11 12 1 14 12 13 1 15 13 14 1 16 13 15 1 17 6 16 1 18 2 17 1 19 17 18 1 20 17 19 1 21 2 20 1 22 3 21 1 23 3 22 1 24 4 23 1 25 4 24 1 26 7 25 1 27 11 26 1 28 11 27 1 29 12 28 1 30 12 29 1 31 16 30 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 19 20 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:40 2004 @MOLECULE 19 20 1 34 35 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.9882 -0.9484 0.4008 N.pl3 1 <1> -0.3153 2 C2 0.9489 -0.8512 1.4358 C.3 1 <1> 0.0431 3 C3 0.2068 0.4574 1.3053 C.2 1 <1> -0.0445 4 C4 0.8732 1.5037 0.7987 C.2 1 <1> -0.0278 5 C5 2.3266 1.3767 0.5495 C.2 1 <1> 0.0785 6 C6 2.8044 0.1388 0.3626 C.2 1 <1> 0.0386 7 C7 4.1255 -0.0961 -0.3288 C.3 1 <1> -0.0157 8 C8 3.9465 -0.7339 -1.7191 C.3 1 <1> -0.0472 9 C9 2.9281 -1.8884 -1.6800 C.3 1 <1> -0.0272 10 C10 1.6480 -1.4840 -0.9253 C.3 1 <1> 0.0683 11 C11 0.7345 -2.6777 -0.7813 C.2 1 <1> 0.0670 12 O12 1.0973 -3.6495 -0.1391 O.co2 1 <1> -0.5442 13 O13 -0.4565 -2.6697 -1.3502 O.co2 1 <1> -0.5442 14 O14 3.1457 2.4742 0.5118 O.3 1 <1> -0.3717 15 C15 -1.2366 0.5826 1.7309 C.3 1 <1> -0.0253 16 C16 -2.1463 0.1768 0.5723 C.3 1 <1> -0.0129 17 C17 -3.5898 0.3316 0.9876 C.2 1 <1> 0.0438 18 O18 -3.8628 0.7603 2.0967 O.co2 1 <1> -0.5464 19 O19 -4.5563 0.0032 0.1507 O.co2 1 <1> -0.5464 20 H20 0.2317 -1.6770 1.3189 H 1 <1> 0.0549 21 H21 1.4132 -0.8959 2.4320 H 1 <1> 0.0549 22 H22 0.3531 2.4337 0.5737 H 1 <1> 0.0672 23 H23 4.6428 0.8663 -0.4559 H 1 <1> 0.0306 24 H24 4.7385 -0.7734 0.2839 H 1 <1> 0.0306 25 H25 3.5821 0.0269 -2.4250 H 1 <1> 0.0268 26 H26 4.9116 -1.1336 -2.0638 H 1 <1> 0.0268 27 H27 2.6520 -2.1656 -2.7080 H 1 <1> 0.0289 28 H28 3.3758 -2.7518 -1.1662 H 1 <1> 0.0289 29 H29 1.1159 -0.7130 -1.5018 H 1 <1> 0.0583 30 H30 2.6253 3.2540 0.6655 H 1 <1> 0.1967 31 H31 -1.4322 -0.0808 2.5862 H 1 <1> 0.0313 32 H32 -1.4551 1.6247 2.0069 H 1 <1> 0.0313 33 H33 -1.9546 0.8234 -0.2966 H 1 <1> 0.0311 34 H34 -1.9635 -0.8744 0.3051 H 1 <1> 0.0311 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 2 6 6 1 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 1 1 12 10 11 1 13 11 12 1 14 11 13 1 15 5 14 1 16 3 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 17 19 1 21 2 20 1 22 2 21 1 23 4 22 1 24 7 23 1 25 7 24 1 26 8 25 1 27 8 26 1 28 9 27 1 29 9 28 1 30 10 29 1 31 14 30 1 32 15 31 1 33 15 32 1 34 16 33 1 35 16 34 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 63 63 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:40 2004 @MOLECULE 63 63 1 132 132 1 0 0 SMALL GASTEIGER @ATOM 1 N1 2.6962 2.7194 2.0043 N.am 1 <1> -0.2891 2 C2 1.8998 3.8996 1.6388 C.3 1 <1> 0.1159 3 C3 0.5102 3.4625 1.1393 C.3 1 <1> 0.1843 4 O4 -0.3284 4.5858 0.8567 O.3 1 <1> -0.3411 5 C5 -0.5695 5.3642 2.0319 C.3 1 <1> 0.1118 6 C6 0.7338 5.9535 2.6027 C.3 1 <1> 0.1233 7 C7 1.7731 4.8440 2.8486 C.3 1 <1> 0.1224 8 O8 3.0449 5.4426 3.1117 O.3 1 <1> -0.2949 9 C9 3.6528 5.1510 4.2812 C.2 1 <1> 0.2518 10 O10 3.1329 4.3698 5.0608 O.2 1 <1> -0.2968 11 C11 4.9763 5.7917 4.6245 C.3 1 <1> 0.0350 12 O12 0.4492 6.6132 3.8391 O.3 1 <1> -0.2947 13 C13 0.7844 7.9159 3.9543 C.2 1 <1> 0.2518 14 O14 0.9939 8.5825 2.9542 O.2 1 <1> -0.2968 15 C15 0.8999 8.5479 5.3208 C.3 1 <1> 0.0350 16 C16 -1.5559 6.4883 1.7186 C.3 1 <1> 0.0852 17 O17 -1.8989 7.1720 2.9268 O.3 1 <1> -0.3006 18 C18 -2.9083 8.0673 2.8837 C.2 1 <1> 0.2514 19 O19 -3.5331 8.2329 1.8490 O.2 1 <1> -0.2968 20 C20 -3.2642 8.8638 4.1163 C.3 1 <1> 0.0349 21 O21 0.6630 2.6806 -0.0482 O.3 1 <1> -0.3465 22 C22 0.0676 1.3870 0.0818 C.3 1 <1> 0.0771 23 C23 0.2083 0.6267 -1.2362 C.3 1 <1> 0.0968 24 N24 -0.4383 -0.6879 -1.1150 N.am 1 <1> -0.2902 25 C25 -1.4149 -1.0282 -1.9512 C.2 1 <1> 0.1937 26 O26 -1.7708 -0.2467 -2.8318 O.2 1 <1> -0.3385 27 C27 -2.0868 -2.3741 -1.8195 C.3 1 <1> 0.0252 28 C28 -3.1353 -2.5298 -2.9200 C.3 1 <1> -0.0436 29 C29 -3.8345 -3.8801 -2.7700 C.3 1 <1> -0.0525 30 C30 -4.8581 -4.0511 -3.8915 C.3 1 <1> -0.0530 31 C31 -5.5805 -5.3869 -3.7225 C.3 1 <1> -0.0531 32 C32 -6.6041 -5.5578 -4.8440 C.3 1 <1> -0.0531 33 C33 -7.3265 -6.8936 -4.6751 C.3 1 <1> -0.0531 34 C34 -8.3501 -7.0645 -5.7966 C.3 1 <1> -0.0531 35 C35 -9.0725 -8.4004 -5.6276 C.3 1 <1> -0.0531 36 C36 -10.0961 -8.5713 -6.7491 C.3 1 <1> -0.0531 37 C37 -10.8185 -9.9071 -6.5802 C.3 1 <1> -0.0533 38 C38 -11.8421 -10.0780 -7.7017 C.3 1 <1> -0.0559 39 C39 -12.5635 -11.4121 -7.5329 C.3 1 <1> -0.0653 40 C40 1.6722 0.4401 -1.5558 C.2 1 <1> 0.0703 41 O41 2.3785 -0.2238 -0.8150 O.co2 1 <1> -0.5440 42 O42 2.1878 0.9953 -2.6367 O.co2 1 <1> -0.5440 43 C43 3.8688 2.5002 1.4161 C.2 1 <1> 0.1937 44 O44 4.2765 3.2729 0.5503 O.2 1 <1> -0.3385 45 C45 4.6996 1.3028 1.8113 C.3 1 <1> 0.0252 46 C46 6.0046 1.3037 1.0165 C.3 1 <1> -0.0436 47 C47 6.8330 0.0771 1.3960 C.3 1 <1> -0.0525 48 C48 8.1536 0.0967 0.6276 C.3 1 <1> -0.0530 49 C49 8.9666 -1.1481 0.9802 C.3 1 <1> -0.0531 50 C50 10.3024 -1.1108 0.2392 C.3 1 <1> -0.0531 51 C51 11.1004 -2.3728 0.5640 C.3 1 <1> -0.0531 52 C52 12.4498 -2.3201 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H 1 <1> 0.0265 97 H97 -10.8360 -7.7585 -6.7059 H 1 <1> 0.0265 98 H98 -9.5864 -8.5630 -7.7238 H 1 <1> 0.0265 99 H99 -10.0932 -10.7325 -6.6314 H 1 <1> 0.0265 100 H100 -11.3428 -9.9280 -5.6135 H 1 <1> 0.0265 101 H101 -12.5820 -9.2652 -7.6585 H 1 <1> 0.0263 102 H102 -11.3324 -10.0697 -8.6764 H 1 <1> 0.0263 103 H103 -13.2980 -11.5272 -8.3436 H 1 <1> 0.0230 104 H104 -11.8400 -12.2390 -7.5851 H 1 <1> 0.0230 105 H105 -13.0896 -11.4345 -6.5672 H 1 <1> 0.0230 106 H106 4.9363 1.3508 2.8844 H 1 <1> 0.0374 107 H107 4.1485 0.3769 1.5898 H 1 <1> 0.0374 108 H108 5.7853 1.2658 -0.0607 H 1 <1> 0.0271 109 H109 6.5828 2.2099 1.2498 H 1 <1> 0.0271 110 H110 7.0485 0.0916 2.4746 H 1 <1> 0.0265 111 H111 6.2833 -0.8394 1.1357 H 1 <1> 0.0265 112 H112 7.9556 0.0979 -0.4544 H 1 <1> 0.0265 113 H113 8.7327 0.9901 0.9039 H 1 <1> 0.0265 114 H114 9.1605 -1.1727 2.0627 H 1 <1> 0.0265 115 H115 8.4165 -2.0511 0.6771 H 1 <1> 0.0265 116 H116 10.1261 -1.0705 -0.8458 H 1 <1> 0.0265 117 H117 10.8814 -0.2316 0.5580 H 1 <1> 0.0265 118 H118 11.2741 -2.4355 1.6483 H 1 <1> 0.0265 119 H119 10.5500 -3.2610 0.2204 H 1 <1> 0.0265 120 H120 12.2940 -2.2675 -1.2384 H 1 <1> 0.0265 121 H121 13.0182 -1.4420 0.1896 H 1 <1> 0.0265 122 H122 13.4215 -3.6448 1.2583 H 1 <1> 0.0265 123 H123 12.6974 -4.4703 -0.1697 H 1 <1> 0.0265 124 H124 14.4415 -3.4768 -1.6284 H 1 <1> 0.0265 125 H125 15.1657 -2.6513 -0.2004 H 1 <1> 0.0265 126 H126 15.5691 -4.8541 0.8683 H 1 <1> 0.0265 127 H127 14.8448 -5.6796 -0.5596 H 1 <1> 0.0265 128 H128 16.5890 -4.6861 -2.0185 H 1 <1> 0.0263 129 H129 17.3132 -3.8606 -0.5906 H 1 <1> 0.0263 130 H130 18.5110 -5.9531 -1.1246 H 1 <1> 0.0230 131 H131 17.7178 -6.0629 0.4774 H 1 <1> 0.0230 132 H132 16.9936 -6.8884 -0.9505 H 1 <1> 0.0230 @BOND 1 2 1 1 2 2 58 1 3 2 3 1 4 3 59 1 5 3 4 1 6 4 5 1 7 5 60 1 8 5 6 1 9 6 61 1 10 6 7 1 11 7 62 1 12 7 2 1 13 7 8 1 14 8 9 1 15 9 10 2 16 9 11 1 17 6 12 1 18 12 13 1 19 13 14 2 20 13 15 1 21 5 16 1 22 16 17 1 23 17 18 1 24 18 19 2 25 18 20 1 26 3 21 1 27 21 22 1 28 22 23 1 29 23 63 1 30 23 24 1 31 24 25 1 32 25 26 2 33 25 27 1 34 27 28 1 35 28 29 1 36 29 30 1 37 30 31 1 38 31 32 1 39 32 33 1 40 33 34 1 41 34 35 1 42 35 36 1 43 36 37 1 44 37 38 1 45 38 39 1 46 23 40 1 47 40 41 1 48 40 42 1 49 1 43 1 50 43 44 2 51 43 45 1 52 45 46 1 53 46 47 1 54 47 48 1 55 48 49 1 56 49 50 1 57 50 51 1 58 51 52 1 59 52 53 1 60 53 54 1 61 54 55 1 62 55 56 1 63 56 57 1 64 1 64 1 65 11 65 1 66 11 66 1 67 11 67 1 68 15 68 1 69 15 69 1 70 15 70 1 71 16 71 1 72 16 72 1 73 20 73 1 74 20 74 1 75 20 75 1 76 22 76 1 77 22 77 1 78 24 78 1 79 27 79 1 80 27 80 1 81 28 81 1 82 28 82 1 83 29 83 1 84 29 84 1 85 30 85 1 86 30 86 1 87 31 87 1 88 31 88 1 89 32 89 1 90 32 90 1 91 33 91 1 92 33 92 1 93 34 93 1 94 34 94 1 95 35 95 1 96 35 96 1 97 36 97 1 98 36 98 1 99 37 99 1 100 37 100 1 101 38 101 1 102 38 102 1 103 39 103 1 104 39 104 1 105 39 105 1 106 45 106 1 107 45 107 1 108 46 108 1 109 46 109 1 110 47 110 1 111 47 111 1 112 48 112 1 113 48 113 1 114 49 114 1 115 49 115 1 116 50 116 1 117 50 117 1 118 51 118 1 119 51 119 1 120 52 120 1 121 52 121 1 122 53 122 1 123 53 123 1 124 54 124 1 125 54 125 1 126 55 126 1 127 55 127 1 128 56 128 1 129 56 129 1 130 57 130 1 131 57 131 1 132 57 132 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 54 54 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:40 2004 @MOLECULE 54 54 1 117 117 1 0 0 SMALL GASTEIGER @ATOM 1 N1 3.5955 3.1449 2.3055 N.am 1 <1> -0.2889 2 C2 2.3533 3.8978 2.0799 C.3 1 <1> 0.1166 3 C3 1.1462 3.0840 2.5821 C.3 1 <1> 0.1845 4 O4 -0.0747 3.8188 2.4619 O.3 1 <1> -0.3408 5 C5 -0.0501 5.0038 3.2619 C.3 1 <1> 0.1130 6 C6 1.0612 5.9712 2.8140 C.3 1 <1> 0.1116 7 C7 2.4275 5.2611 2.7924 C.3 1 <1> 0.1106 8 O8 3.3772 6.0913 2.1189 O.3 1 <1> -0.3867 9 O9 1.1189 7.0738 3.7227 O.3 1 <1> -0.3865 10 C10 -1.4069 5.7036 3.1977 C.3 1 <1> 0.0730 11 O11 -1.5315 6.6041 4.3015 O.3 1 <1> -0.3924 12 O12 1.0445 1.8774 1.8214 O.3 1 <1> -0.3465 13 C13 0.0831 0.9748 2.3745 C.3 1 <1> 0.0771 14 C14 -0.0226 -0.2639 1.4862 C.3 1 <1> 0.0968 15 N15 -0.9603 -1.2214 2.0901 N.am 1 <1> -0.2902 16 C16 -2.0057 -1.6580 1.3935 C.2 1 <1> 0.1937 17 O17 -2.2030 -1.2401 0.2536 O.2 1 <1> -0.3385 18 C18 -2.9505 -2.6666 2.0019 C.3 1 <1> 0.0252 19 C19 -4.0691 -2.9801 1.0094 C.3 1 <1> -0.0436 20 C20 -4.9466 -4.0994 1.5677 C.3 1 <1> -0.0525 21 C21 -6.1274 -4.3380 0.6277 C.3 1 <1> -0.0530 22 C22 -6.9477 -5.5247 1.1313 C.3 1 <1> -0.0531 23 C23 -8.1844 -5.6992 0.2511 C.3 1 <1> -0.0531 24 C24 -8.9489 -6.9477 0.6886 C.3 1 <1> -0.0531 25 C25 -10.2443 -7.0591 -0.1141 C.3 1 <1> -0.0531 26 C26 -11.0089 -8.3077 0.3234 C.3 1 <1> -0.0531 27 C27 -12.3043 -8.4191 -0.4793 C.3 1 <1> -0.0531 28 C28 -13.0688 -9.6676 -0.0418 C.3 1 <1> -0.0533 29 C29 -14.3642 -9.7790 -0.8445 C.3 1 <1> -0.0559 30 C30 -15.1278 -11.0259 -0.4075 C.3 1 <1> -0.0653 31 C31 1.3376 -0.9063 1.3543 C.2 1 <1> 0.0703 32 O32 1.7841 -1.5819 2.2667 O.co2 1 <1> -0.5440 33 O33 2.0435 -0.7368 0.2519 O.co2 1 <1> -0.5440 34 C34 4.5168 3.0799 1.3485 C.2 1 <1> 0.1937 35 O35 4.4104 3.7813 0.3437 O.2 1 <1> -0.3385 36 C36 5.6933 2.1449 1.4954 C.3 1 <1> 0.0252 37 C37 6.5651 2.2224 0.2429 C.3 1 <1> -0.0436 38 C38 7.8223 1.3776 0.4443 C.3 1 <1> -0.0525 39 C39 8.6404 1.3662 -0.8462 C.3 1 <1> -0.0530 40 C40 9.9466 0.6080 -0.6146 C.3 1 <1> -0.0531 41 C41 10.7174 0.5075 -1.9301 C.3 1 <1> -0.0531 42 C42 12.0691 -0.1593 -1.6787 C.3 1 <1> -0.0531 43 C43 12.7964 -0.3533 -3.0085 C.3 1 <1> -0.0531 44 C44 14.1894 -0.9249 -2.7484 C.3 1 <1> -0.0531 45 C45 14.8769 -1.2174 -4.0813 C.3 1 <1> -0.0531 46 C46 16.3102 -1.6805 -3.8243 C.3 1 <1> -0.0533 47 C47 16.9977 -1.9729 -5.1572 C.3 1 <1> -0.0559 48 C48 18.4291 -2.4354 -4.9005 C.3 1 <1> -0.0653 49 H49 2.2812 4.0441 1.0042 H 1 <1> 0.0628 50 H50 1.3029 2.8204 3.6260 H 1 <1> 0.0934 51 H51 0.0865 4.7415 4.3090 H 1 <1> 0.0647 52 H52 0.8338 6.3394 1.8157 H 1 <1> 0.0647 53 H53 2.7680 5.1113 3.8148 H 1 <1> 0.0645 54 H54 -0.3839 0.0257 0.5016 H 1 <1> 0.0618 55 H55 3.7478 2.6816 3.1785 H 1 <1> 0.1793 56 H56 3.4213 6.9315 2.5601 H 1 <1> 0.2100 57 H57 0.2749 7.5098 3.7339 H 1 <1> 0.2100 58 H58 -1.4880 6.2749 2.2613 H 1 <1> 0.0584 59 H59 -2.2140 4.9583 3.2534 H 1 <1> 0.0584 60 H60 -2.3768 7.0352 4.2551 H 1 <1> 0.2095 61 H61 0.3987 0.6648 3.3816 H 1 <1> 0.0586 62 H62 -0.9015 1.4627 2.4236 H 1 <1> 0.0586 63 H63 -0.8121 -1.5445 3.0248 H 1 <1> 0.1793 64 H64 -2.4075 -3.5953 2.2313 H 1 <1> 0.0374 65 H65 -3.3945 -2.2551 2.9203 H 1 <1> 0.0374 66 H66 -4.6899 -2.0858 0.8524 H 1 <1> 0.0271 67 H67 -3.6375 -3.3097 0.0528 H 1 <1> 0.0271 68 H68 -4.3616 -5.0275 1.6471 H 1 <1> 0.0265 69 H69 -5.3317 -3.8130 2.5574 H 1 <1> 0.0265 70 H70 -6.7704 -3.4459 0.6026 H 1 <1> 0.0265 71 H71 -5.7592 -4.5635 -0.3840 H 1 <1> 0.0265 72 H72 -6.3439 -6.4429 1.0830 H 1 <1> 0.0265 73 H73 -7.2707 -5.3423 2.1668 H 1 <1> 0.0265 74 H74 -8.8427 -4.8241 0.3549 H 1 <1> 0.0265 75 H75 -7.8808 -5.8176 -0.7995 H 1 <1> 0.0265 76 H76 -8.3375 -7.8433 0.5039 H 1 <1> 0.0265 77 H77 -9.1976 -6.8773 1.7578 H 1 <1> 0.0265 78 H78 -10.8729 -6.1749 0.0675 H 1 <1> 0.0265 79 H79 -10.0128 -7.1409 -1.1863 H 1 <1> 0.0265 80 H80 -10.3975 -9.2033 0.1387 H 1 <1> 0.0265 81 H81 -11.2576 -8.2373 1.3926 H 1 <1> 0.0265 82 H82 -12.9329 -7.5349 -0.2977 H 1 <1> 0.0265 83 H83 -12.0729 -8.5009 -1.5515 H 1 <1> 0.0265 84 H84 -12.4574 -10.5632 -0.2265 H 1 <1> 0.0265 85 H85 -13.3175 -9.5972 1.0274 H 1 <1> 0.0265 86 H86 -14.9927 -8.8948 -0.6629 H 1 <1> 0.0263 87 H87 -14.1328 -9.8608 -1.9167 H 1 <1> 0.0263 88 H88 -16.0582 -11.0985 -0.9898 H 1 <1> 0.0230 89 H89 -14.5186 -11.9229 -0.5925 H 1 <1> 0.0230 90 H90 -15.3786 -10.9568 0.6613 H 1 <1> 0.0230 91 H91 6.2962 2.4381 2.3674 H 1 <1> 0.0374 92 H92 5.3358 1.1118 1.6169 H 1 <1> 0.0374 93 H93 6.0095 1.8331 -0.6230 H 1 <1> 0.0271 94 H94 6.8626 3.2653 0.0595 H 1 <1> 0.0271 95 H95 8.4351 1.8071 1.2505 H 1 <1> 0.0265 96 H96 7.5411 0.3446 0.6967 H 1 <1> 0.0265 97 H97 8.0732 0.8630 -1.6430 H 1 <1> 0.0265 98 H98 8.8761 2.3975 -1.1476 H 1 <1> 0.0265 99 H99 10.5645 1.1452 0.1199 H 1 <1> 0.0265 100 H100 9.7292 -0.4071 -0.2509 H 1 <1> 0.0265 101 H101 10.1492 -0.0999 -2.6499 H 1 <1> 0.0265 102 H102 10.8877 1.5137 -2.3405 H 1 <1> 0.0265 103 H103 12.6839 0.4781 -1.0263 H 1 <1> 0.0265 104 H104 11.9185 -1.1423 -1.2086 H 1 <1> 0.0265 105 H105 12.2354 -1.0567 -3.6413 H 1 <1> 0.0265 106 H106 12.8987 0.6139 -3.5223 H 1 <1> 0.0265 107 H107 14.7934 -0.1955 -2.1888 H 1 <1> 0.0265 108 H108 14.1077 -1.8612 -2.1770 H 1 <1> 0.0265 109 H109 14.3356 -2.0135 -4.6134 H 1 <1> 0.0265 110 H110 14.9022 -0.3056 -4.6960 H 1 <1> 0.0265 111 H111 16.8692 -0.8908 -3.3011 H 1 <1> 0.0265 112 H112 16.3026 -2.5987 -3.2187 H 1 <1> 0.0265 113 H113 16.4564 -2.7689 -5.6894 H 1 <1> 0.0263 114 H114 17.0230 -1.0610 -5.7718 H 1 <1> 0.0263 115 H115 18.9165 -2.6436 -5.8644 H 1 <1> 0.0230 116 H116 18.9903 -1.6464 -4.3785 H 1 <1> 0.0230 117 H117 18.4237 -3.3544 -4.2961 H 1 <1> 0.0230 @BOND 1 2 1 1 2 2 49 1 3 2 3 1 4 3 50 1 5 3 4 1 6 4 5 1 7 5 51 1 8 5 6 1 9 6 52 1 10 6 7 1 11 7 53 1 12 7 2 1 13 7 8 1 14 6 9 1 15 5 10 1 16 10 11 1 17 3 12 1 18 12 13 1 19 13 14 1 20 14 54 1 21 14 15 1 22 15 16 1 23 16 17 2 24 16 18 1 25 18 19 1 26 19 20 1 27 20 21 1 28 21 22 1 29 22 23 1 30 23 24 1 31 24 25 1 32 25 26 1 33 26 27 1 34 27 28 1 35 28 29 1 36 29 30 1 37 14 31 1 38 31 32 1 39 31 33 1 40 1 34 1 41 34 35 2 42 34 36 1 43 36 37 1 44 37 38 1 45 38 39 1 46 39 40 1 47 40 41 1 48 41 42 1 49 42 43 1 50 43 44 1 51 44 45 1 52 45 46 1 53 46 47 1 54 47 48 1 55 1 55 1 56 8 56 1 57 9 57 1 58 10 58 1 59 10 59 1 60 11 60 1 61 13 61 1 62 13 62 1 63 15 63 1 64 18 64 1 65 18 65 1 66 19 66 1 67 19 67 1 68 20 68 1 69 20 69 1 70 21 70 1 71 21 71 1 72 22 72 1 73 22 73 1 74 23 74 1 75 23 75 1 76 24 76 1 77 24 77 1 78 25 78 1 79 25 79 1 80 26 80 1 81 26 81 1 82 27 82 1 83 27 83 1 84 28 84 1 85 28 85 1 86 29 86 1 87 29 87 1 88 30 88 1 89 30 89 1 90 30 90 1 91 36 91 1 92 36 92 1 93 37 93 1 94 37 94 1 95 38 95 1 96 38 96 1 97 39 97 1 98 39 98 1 99 40 99 1 100 40 100 1 101 41 101 1 102 41 102 1 103 42 103 1 104 42 104 1 105 43 105 1 106 43 106 1 107 44 107 1 108 44 108 1 109 45 109 1 110 45 110 1 111 46 111 1 112 46 112 1 113 47 113 1 114 47 114 1 115 48 115 1 116 48 116 1 117 48 117 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 79 79 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:40 2004 @MOLECULE 79 79 1 174 174 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.8449 3.3012 -2.9440 N.am 1 <1> -0.2890 2 C2 3.2614 3.6914 -2.8992 C.3 1 <1> 0.1159 3 C3 4.1487 2.4981 -3.2996 C.3 1 <1> 0.1843 4 O4 5.5308 2.8609 -3.3545 O.3 1 <1> -0.3411 5 C5 5.7666 3.8648 -4.3452 C.3 1 <1> 0.1118 6 C6 5.0088 5.1675 -4.0284 C.3 1 <1> 0.1233 7 C7 3.5064 4.8915 -3.8326 C.3 1 <1> 0.1224 8 O8 2.8847 6.0530 -3.2764 O.3 1 <1> -0.2949 9 C9 1.8827 6.6305 -3.9727 C.2 1 <1> 0.2518 10 O10 1.5087 6.1388 -5.0248 O.2 1 <1> -0.2968 11 C11 1.2248 7.8849 -3.4495 C.3 1 <1> 0.0350 12 O12 5.1807 6.0862 -5.1107 O.3 1 <1> -0.2947 13 C13 5.8060 7.2554 -4.8563 C.2 1 <1> 0.2518 14 O14 6.2573 7.4765 -3.7447 O.2 1 <1> -0.2968 15 C15 5.9467 8.2893 -5.9478 C.3 1 <1> 0.0350 16 C16 7.2643 4.1470 -4.4544 C.3 1 <1> 0.0852 17 O17 7.4892 5.1488 -5.4499 O.3 1 <1> -0.3006 18 C18 8.7652 5.4928 -5.7258 C.2 1 <1> 0.2514 19 O19 9.6857 4.9266 -5.1597 O.2 1 <1> -0.2968 20 C20 9.0530 6.5786 -6.7349 C.3 1 <1> 0.0349 21 O21 3.9775 1.4455 -2.3468 O.3 1 <1> -0.3465 22 C22 3.8082 0.1737 -2.9782 C.3 1 <1> 0.0771 23 C23 3.6404 -0.9066 -1.9107 C.3 1 <1> 0.0968 24 N24 4.9410 -1.1817 -1.2832 N.am 1 <1> -0.2902 25 C25 5.0900 -1.0345 0.0302 C.2 1 <1> 0.1937 26 O26 4.1308 -0.7019 0.7246 O.2 1 <1> -0.3385 27 C27 6.4369 -1.2756 0.6689 C.3 1 <1> 0.0252 28 C28 6.3243 -1.0882 2.1812 C.3 1 <1> -0.0436 29 C29 7.6972 -1.2851 2.8224 C.3 1 <1> -0.0525 30 C30 7.5847 -1.0977 4.3347 C.3 1 <1> -0.0530 31 C31 8.9576 -1.2945 4.9759 C.3 1 <1> -0.0531 32 C32 8.8450 -1.1071 6.4882 C.3 1 <1> -0.0531 33 C33 10.2179 -1.3039 7.1294 C.3 1 <1> -0.0531 34 C34 10.1054 -1.1166 8.6417 C.3 1 <1> -0.0531 35 C35 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5.6044 -3.1180 H 1 <1> 0.0635 78 H78 3.0515 4.6899 -4.8002 H 1 <1> 0.0632 79 H79 2.9381 -0.5629 -1.1541 H 1 <1> 0.0618 80 H80 1.4232 3.0484 -3.8148 H 1 <1> 0.1793 81 H81 0.4390 8.1973 -4.1530 H 1 <1> 0.0396 82 H82 0.7691 7.6880 -2.4679 H 1 <1> 0.0396 83 H83 1.9687 8.6905 -3.3628 H 1 <1> 0.0396 84 H84 6.4803 9.1635 -5.5464 H 1 <1> 0.0396 85 H85 6.5225 7.8726 -6.7872 H 1 <1> 0.0396 86 H86 4.9522 8.6054 -6.2955 H 1 <1> 0.0396 87 H87 7.6465 4.5117 -3.4896 H 1 <1> 0.0573 88 H88 7.7965 3.2296 -4.7460 H 1 <1> 0.0573 89 H89 10.1419 6.7104 -6.8184 H 1 <1> 0.0396 90 H90 8.6503 6.2934 -7.7180 H 1 <1> 0.0396 91 H91 8.6018 7.5261 -6.4054 H 1 <1> 0.0396 92 H92 2.9102 0.1891 -3.6133 H 1 <1> 0.0586 93 H93 4.6939 -0.0616 -3.5866 H 1 <1> 0.0586 94 H94 5.7137 -1.4795 -1.8438 H 1 <1> 0.1793 95 H95 6.7696 -2.3033 0.4613 H 1 <1> 0.0374 96 H96 7.1706 -0.5571 0.2748 H 1 <1> 0.0374 97 H97 5.9690 -0.0717 2.4057 H 1 <1> 0.0271 98 H98 5.6270 -1.8298 2.5981 H 1 <1> 0.0271 99 H99 8.0630 -2.3017 2.6159 H 1 <1> 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5.0197 H 1 <1> 0.0265 143 H143 -13.5844 3.1956 7.3037 H 1 <1> 0.0265 144 H144 -13.8507 4.8327 6.6009 H 1 <1> 0.0265 145 H145 -15.9368 4.0306 5.5231 H 1 <1> 0.0265 146 H146 -15.6705 2.3935 6.2258 H 1 <1> 0.0265 147 H147 -15.7626 3.3588 8.5098 H 1 <1> 0.0263 148 H148 -16.0289 4.9959 7.8071 H 1 <1> 0.0263 149 H149 -18.1583 3.9583 8.5054 H 1 <1> 0.0230 150 H150 -18.1153 4.1946 6.7305 H 1 <1> 0.0230 151 H151 -17.8491 2.5574 7.4331 H 1 <1> 0.0230 152 H152 0.7307 1.9672 0.5662 H 1 <1> 0.0289 153 H153 -0.6976 2.3392 1.5990 H 1 <1> 0.0289 154 H154 -1.9676 0.5828 0.1948 H 1 <1> 0.0266 155 H155 -0.3536 0.0834 -0.4302 H 1 <1> 0.0266 156 H156 0.4264 -0.4399 1.8058 H 1 <1> 0.0265 157 H157 -1.0515 0.2766 2.5455 H 1 <1> 0.0265 158 H158 -2.4409 -1.4452 1.3949 H 1 <1> 0.0265 159 H159 -0.9440 -2.1768 0.7101 H 1 <1> 0.0265 160 H160 -0.0940 -2.5858 3.0051 H 1 <1> 0.0265 161 H161 -1.5910 -1.8544 3.6898 H 1 <1> 0.0265 162 H162 -2.9564 -3.5909 2.5597 H 1 <1> 0.0265 163 H163 -1.4594 -4.3224 1.8750 H 1 <1> 0.0265 164 H164 -0.6095 -4.7314 4.1701 H 1 <1> 0.0265 165 H165 -2.1065 -4.0000 4.8548 H 1 <1> 0.0265 166 H166 -3.4719 -5.7364 3.7247 H 1 <1> 0.0265 167 H167 -1.9749 -6.4679 3.0400 H 1 <1> 0.0265 168 H168 -1.1250 -6.8770 5.3350 H 1 <1> 0.0265 169 H169 -2.6220 -6.1455 6.0198 H 1 <1> 0.0265 170 H170 -3.9875 -7.8818 4.8897 H 1 <1> 0.0263 171 H171 -2.4906 -8.6134 4.2049 H 1 <1> 0.0263 172 H172 -3.2295 -9.8086 6.2356 H 1 <1> 0.0230 173 H173 -1.6414 -9.0237 6.4994 H 1 <1> 0.0230 174 H174 -3.1383 -8.2922 7.1842 H 1 <1> 0.0230 @BOND 1 2 1 1 2 2 74 1 3 2 3 1 4 3 75 1 5 3 4 1 6 4 5 1 7 5 76 1 8 5 6 1 9 6 77 1 10 6 7 1 11 7 78 1 12 7 2 1 13 7 8 1 14 8 9 1 15 9 10 2 16 9 11 1 17 6 12 1 18 12 13 1 19 13 14 2 20 13 15 1 21 5 16 1 22 16 17 1 23 17 18 1 24 18 19 2 25 18 20 1 26 3 21 1 27 21 22 1 28 22 23 1 29 23 79 1 30 23 24 1 31 24 25 1 32 25 26 2 33 25 27 1 34 27 28 1 35 28 29 1 36 29 30 1 37 30 31 1 38 31 32 1 39 32 33 1 40 33 34 1 41 34 35 1 42 35 36 1 43 36 37 1 44 37 38 1 45 38 39 1 46 23 40 1 47 40 41 1 48 40 42 1 49 1 43 1 50 43 44 2 51 43 45 1 52 45 46 1 53 46 47 1 54 47 48 1 55 48 49 2 56 48 50 1 57 50 51 1 58 51 52 1 59 52 53 1 60 53 54 1 61 54 55 1 62 55 56 1 63 56 57 1 64 57 58 1 65 58 59 1 66 59 60 1 67 60 61 1 68 61 62 1 69 46 63 1 70 63 64 1 71 64 65 1 72 65 66 1 73 66 67 1 74 67 68 1 75 68 69 1 76 69 70 1 77 70 71 1 78 71 72 1 79 72 73 1 80 1 80 1 81 11 81 1 82 11 82 1 83 11 83 1 84 15 84 1 85 15 85 1 86 15 86 1 87 16 87 1 88 16 88 1 89 20 89 1 90 20 90 1 91 20 91 1 92 22 92 1 93 22 93 1 94 24 94 1 95 27 95 1 96 27 96 1 97 28 97 1 98 28 98 1 99 29 99 1 100 29 100 1 101 30 101 1 102 30 102 1 103 31 103 1 104 31 104 1 105 32 105 1 106 32 106 1 107 33 107 1 108 33 108 1 109 34 109 1 110 34 110 1 111 35 111 1 112 35 112 1 113 36 113 1 114 36 114 1 115 37 115 1 116 37 116 1 117 38 117 1 118 38 118 1 119 39 119 1 120 39 120 1 121 39 121 1 122 45 122 1 123 45 123 1 124 46 124 1 125 50 125 1 126 50 126 1 127 51 127 1 128 51 128 1 129 52 129 1 130 52 130 1 131 53 131 1 132 53 132 1 133 54 133 1 134 54 134 1 135 55 135 1 136 55 136 1 137 56 137 1 138 56 138 1 139 57 139 1 140 57 140 1 141 58 141 1 142 58 142 1 143 59 143 1 144 59 144 1 145 60 145 1 146 60 146 1 147 61 147 1 148 61 148 1 149 62 149 1 150 62 150 1 151 62 151 1 152 63 152 1 153 63 153 1 154 64 154 1 155 64 155 1 156 65 156 1 157 65 157 1 158 66 158 1 159 66 159 1 160 67 160 1 161 67 161 1 162 68 162 1 163 68 163 1 164 69 164 1 165 69 165 1 166 70 166 1 167 70 167 1 168 71 168 1 169 71 169 1 170 72 170 1 171 72 171 1 172 73 172 1 173 73 173 1 174 73 174 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 19 18 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:40 2004 @MOLECULE 19 18 1 30 29 1 0 0 SMALL GASTEIGER @ATOM 1 O1 1.1695 -0.6982 -2.2677 O.3 1 <1> -0.3865 2 C2 1.2089 0.2318 -1.1822 C.3 1 <1> 0.1114 3 C3 0.7432 -0.4598 0.0983 C.3 1 <1> 0.1093 4 O4 1.7349 -1.3997 0.5202 O.3 1 <1> -0.3866 5 C5 -0.5717 -1.1916 -0.1675 C.3 1 <1> 0.0838 6 O6 -0.3916 -2.1213 -1.2389 O.3 1 <1> -0.3891 7 C7 -1.6504 -0.1786 -0.5480 C.3 1 <1> -0.0205 8 C8 -3.0302 -0.7863 -0.2996 C.3 1 <1> -0.0143 9 C9 -4.0897 0.2698 -0.5045 C.2 1 <1> 0.0435 10 O10 -3.7706 1.3942 -0.8544 O.co2 1 <1> -0.5464 11 O11 -5.3612 -0.0234 -0.3050 O.co2 1 <1> -0.5464 12 C12 2.6387 0.7378 -0.9966 C.3 1 <1> 0.1065 13 O13 2.7367 1.4463 0.2417 O.3 1 <1> -0.3869 14 C14 3.0015 1.6734 -2.1489 C.3 1 <1> 0.0727 15 O15 4.2729 2.2755 -1.8918 O.3 1 <1> -0.3924 16 H16 0.5525 1.0716 -1.4001 H 1 <1> 0.0647 17 H17 0.5931 0.2838 0.8782 H 1 <1> 0.0646 18 H18 -0.8767 -1.7265 0.7295 H 1 <1> 0.0620 19 H19 3.3240 -0.1073 -0.9860 H 1 <1> 0.0643 20 H20 0.2782 -1.0083 -2.3771 H 1 <1> 0.2100 21 H21 2.5490 -0.9380 0.6835 H 1 <1> 0.2100 22 H22 -1.2124 -2.5722 -1.3984 H 1 <1> 0.2099 23 H23 -1.5446 0.7275 0.0666 H 1 <1> 0.0293 24 H24 -1.5613 0.0786 -1.6138 H 1 <1> 0.0293 25 H25 -3.2076 -1.6103 -1.0063 H 1 <1> 0.0309 26 H26 -3.0935 -1.1582 0.7336 H 1 <1> 0.0309 27 H27 3.6276 1.7577 0.3502 H 1 <1> 0.2100 28 H28 3.0609 1.1033 -3.0877 H 1 <1> 0.0584 29 H29 2.2439 2.4658 -2.2386 H 1 <1> 0.0584 30 H30 4.4918 2.8554 -2.6118 H 1 <1> 0.2095 @BOND 1 2 1 1 2 2 16 1 3 2 3 1 4 3 17 1 5 3 4 1 6 3 5 1 7 5 18 1 8 5 6 1 9 5 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 9 11 1 14 2 12 1 15 12 19 1 16 12 13 1 17 12 14 1 18 14 15 1 19 1 20 1 20 4 21 1 21 6 22 1 22 7 23 1 23 7 24 1 24 8 25 1 25 8 26 1 26 13 27 1 27 14 28 1 28 14 29 1 29 15 30 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 27 30 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:41 2004 @MOLECULE 27 30 1 46 49 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -2.3731 3.1282 -2.1628 F 1 <1> -0.2346 2 C2 -1.3539 2.5366 -1.5044 C.ar 1 <1> 0.1240 3 C3 -1.6157 1.5241 -0.5736 C.ar 1 <1> 0.0703 4 C4 -0.5586 0.9106 0.1092 C.ar 1 <1> -0.0132 5 C5 0.7602 1.3094 -0.1388 C.ar 1 <1> 0.0861 6 C6 1.0220 2.3219 -1.0696 C.ar 1 <1> 0.0503 7 C7 -0.0350 2.9354 -1.7524 C.ar 1 <1> -0.0211 8 C8 2.4310 2.7117 -1.3003 C.2 1 <1> 0.1714 9 C9 3.4663 1.9952 -0.5224 C.2 1 <1> 0.0605 10 C10 3.1139 1.0384 0.3470 C.2 1 <1> 0.0477 11 N11 1.8189 0.6807 0.5584 N.pl3 1 <1> -0.1913 12 N12 1.5298 -0.3216 1.4771 N.pl3 1 <1> -0.2049 13 C13 1.2396 -0.1209 2.7905 C.2 1 <1> 0.0276 14 C14 1.0141 -1.3044 3.3770 C.2 1 <1> -0.0537 15 C15 1.1836 -2.3233 2.3171 C.2 1 <1> -0.0537 16 C16 1.4940 -1.6525 1.1994 C.2 1 <1> 0.0276 17 C17 4.8948 2.3364 -0.7053 C.2 1 <1> 0.0822 18 O18 5.2160 3.2223 -1.4800 O.co2 1 <1> -0.5388 19 O19 5.8213 1.6821 -0.0301 O.co2 1 <1> -0.5388 20 O20 2.7289 3.5936 -2.1043 O.2 1 <1> -0.3406 21 N21 -2.9487 1.1210 -0.3229 N.pl3 1 <1> -0.3057 22 C22 -3.5704 -0.0007 -1.0413 C.3 1 <1> 0.0637 23 C23 -4.2893 -0.9651 -0.0797 C.3 1 <1> -0.0125 24 N24 -5.2125 -0.2443 0.8086 N.4 1 <1> 0.2358 25 C25 -4.5078 0.7863 1.5845 C.3 1 <1> -0.0125 26 C26 -3.7927 1.7994 0.6712 C.3 1 <1> 0.0637 27 C27 -5.8514 -1.1978 1.7270 C.3 1 <1> -0.0430 28 H28 -0.7613 0.1267 0.8300 H 1 <1> 0.0615 29 H29 0.1678 3.7193 -2.4732 H 1 <1> 0.0604 30 H30 3.8956 0.5268 0.9066 H 1 <1> 0.0759 31 H31 1.1972 0.8476 3.2866 H 1 <1> 0.0734 32 H32 0.7583 -1.4806 4.4208 H 1 <1> 0.0574 33 H33 1.0774 -3.4018 2.4241 H 1 <1> 0.0574 34 H34 1.6865 -2.1007 0.2258 H 1 <1> 0.0734 35 H35 -4.3100 0.3908 -1.7552 H 1 <1> 0.0561 36 H36 -2.7926 -0.5637 -1.5780 H 1 <1> 0.0561 37 H37 -4.8679 -1.6971 -0.6622 H 1 <1> 0.0834 38 H38 -3.5442 -1.4843 0.5409 H 1 <1> 0.0834 39 H39 -5.9313 0.1933 0.2538 H 1 <1> 0.2032 40 H40 -5.2333 1.3326 2.2050 H 1 <1> 0.0834 41 H41 -3.7534 0.3058 2.2248 H 1 <1> 0.0834 42 H42 -4.5425 2.4016 0.1373 H 1 <1> 0.0561 43 H43 -3.1528 2.4528 1.2823 H 1 <1> 0.0561 44 H44 -6.3761 -1.9650 1.1387 H 1 <1> 0.0778 45 H45 -5.0887 -1.6852 2.3520 H 1 <1> 0.0778 46 H46 -6.5798 -0.6746 2.3639 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 1 15 13 14 2 16 14 15 1 17 15 16 2 18 16 12 1 19 9 17 1 20 17 18 1 21 17 19 1 22 8 20 2 23 3 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 21 1 30 24 27 1 31 4 28 1 32 7 29 1 33 10 30 1 34 13 31 1 35 14 32 1 36 15 33 1 37 16 34 1 38 22 35 1 39 22 36 1 40 23 37 1 41 23 38 1 42 24 39 1 43 25 40 1 44 25 41 1 45 26 42 1 46 26 43 1 47 27 44 1 48 27 45 1 49 27 46 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 19 18 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:41 2004 @MOLECULE 19 18 1 32 31 1 0 0 SMALL GASTEIGER @ATOM 1 N1 4.3375 2.2796 -1.7762 N.4 1 <1> 0.2204 2 C2 2.9602 1.8119 -1.9890 C.3 1 <1> -0.0062 3 C3 2.5908 0.8041 -0.9014 C.3 1 <1> 0.1229 4 O4 2.6603 1.4375 0.3788 O.3 1 <1> -0.3838 5 C5 1.1705 0.2941 -1.1409 C.3 1 <1> 0.1142 6 O6 1.1686 -0.6077 -2.2506 O.3 1 <1> -0.3864 7 C7 0.6733 -0.4334 0.1075 C.3 1 <1> 0.1094 8 O8 1.6773 -1.3461 0.5589 O.3 1 <1> -0.3866 9 C9 -0.6029 -1.2044 -0.2267 C.3 1 <1> 0.0838 10 O10 -0.3512 -2.0921 -1.3193 O.3 1 <1> -0.3891 11 C11 -1.7060 -0.2204 -0.6136 C.3 1 <1> -0.0205 12 C12 -3.0703 -0.8486 -0.3331 C.3 1 <1> -0.0143 13 C13 -4.1486 0.1957 -0.4970 C.2 1 <1> 0.0435 14 O14 -3.8538 1.3277 -0.8434 O.co2 1 <1> -0.5464 15 O15 -5.4101 -0.1162 -0.2654 O.co2 1 <1> -0.5464 16 H16 3.2862 -0.0321 -0.9306 H 1 <1> 0.0674 17 H17 0.5146 1.1351 -1.3559 H 1 <1> 0.0648 18 H18 0.4641 0.2921 0.8908 H 1 <1> 0.0646 19 H19 -0.9176 -1.7788 0.6421 H 1 <1> 0.0620 20 H20 4.5737 2.9435 -2.4970 H 1 <1> 0.1995 21 H21 4.4126 2.7301 -0.8777 H 1 <1> 0.1995 22 H22 4.9762 1.5013 -1.8249 H 1 <1> 0.1995 23 H23 2.2651 2.6628 -1.9368 H 1 <1> 0.0840 24 H24 2.8801 1.3218 -2.9705 H 1 <1> 0.0840 25 H25 3.5455 1.7518 0.5207 H 1 <1> 0.2101 26 H26 1.4786 -0.1489 -3.0225 H 1 <1> 0.2100 27 H27 2.4672 -0.8600 0.7646 H 1 <1> 0.2100 28 H28 -1.1484 -2.5677 -1.5214 H 1 <1> 0.2099 29 H29 -1.6093 0.7006 -0.0200 H 1 <1> 0.0293 30 H30 -1.6363 0.0154 -1.6857 H 1 <1> 0.0293 31 H31 -3.2570 -1.6676 -1.0433 H 1 <1> 0.0309 32 H32 -3.0997 -1.2319 0.6975 H 1 <1> 0.0309 @BOND 1 1 2 1 2 2 3 1 3 3 16 1 4 3 4 1 5 3 5 1 6 5 17 1 7 5 6 1 8 5 7 1 9 7 18 1 10 7 8 1 11 7 9 1 12 9 19 1 13 9 10 1 14 9 11 1 15 11 12 1 16 12 13 1 17 13 14 1 18 13 15 1 19 1 20 1 20 1 21 1 21 1 22 1 22 2 23 1 23 2 24 1 24 4 25 1 25 6 26 1 26 8 27 1 27 10 28 1 28 11 29 1 29 11 30 1 30 12 31 1 31 12 32 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 28 31 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:41 2004 @MOLECULE 28 31 1 58 61 1 0 0 SMALL GASTEIGER @ATOM 1 N1 2.2915 -2.6616 -1.9447 N.4 1 <1> 0.2338 2 C2 3.1325 -1.6411 -2.5867 C.3 1 <1> -0.0247 3 C3 4.5298 -1.6703 -1.9690 C.3 1 <1> 0.0268 4 C4 5.5852 -1.8507 -3.0758 C.3 1 <1> -0.0406 5 C5 6.9983 -1.6078 -2.5138 C.3 1 <1> -0.0479 6 C6 7.1270 -0.1676 -1.9839 C.3 1 <1> -0.0250 7 C7 5.9553 0.2674 -1.1366 C.ar 1 <1> -0.0347 8 C8 4.7434 -0.4335 -1.1295 C.ar 1 <1> -0.0290 9 C9 3.6842 0.0078 -0.3274 C.ar 1 <1> -0.0488 10 C10 3.8369 1.1500 0.4676 C.ar 1 <1> -0.0282 11 C11 5.0488 1.8509 0.4605 C.ar 1 <1> 0.0652 12 C12 6.1080 1.4096 -0.3416 C.ar 1 <1> -0.0250 13 O13 5.1982 2.9686 1.2385 O.3 1 <1> -0.3750 14 C14 0.8779 -2.2756 -2.0609 C.3 1 <1> -0.0281 15 C15 0.0707 -2.9598 -0.9586 C.3 1 <1> 0.0127 16 C16 -1.2620 -2.2665 -0.8063 C.ar 1 <1> -0.0423 17 C17 -1.3861 -1.1698 0.0550 C.ar 1 <1> -0.0578 18 C18 -2.6218 -0.5269 0.1962 C.ar 1 <1> -0.0538 19 C19 -3.7333 -0.9808 -0.5239 C.ar 1 <1> -0.0179 20 C20 -3.6092 -2.0776 -1.3851 C.ar 1 <1> -0.0538 21 C21 -2.3735 -2.7204 -1.5263 C.ar 1 <1> -0.0578 22 C22 -5.0395 -0.3012 -0.3746 C.ar 1 <1> -0.0179 23 C23 -6.2077 -1.0567 -0.2177 C.ar 1 <1> -0.0540 24 C24 -7.4434 -0.4138 -0.0764 C.ar 1 <1> -0.0612 25 C25 -7.5108 0.9844 -0.0922 C.ar 1 <1> -0.0617 26 C26 -6.3426 1.7399 -0.2492 C.ar 1 <1> -0.0612 27 C27 -5.1070 1.0970 -0.3904 C.ar 1 <1> -0.0540 28 C28 2.5016 -3.9571 -2.6068 C.3 1 <1> -0.0431 29 H29 2.5432 -2.7505 -0.9727 H 1 <1> 0.2031 30 H30 3.2149 -1.8492 -3.6636 H 1 <1> 0.0821 31 H31 2.6947 -0.6443 -2.4298 H 1 <1> 0.0821 32 H32 4.5981 -2.5330 -1.2900 H 1 <1> 0.0406 33 H33 5.5348 -2.8763 -3.4701 H 1 <1> 0.0273 34 H34 5.3991 -1.1285 -3.8843 H 1 <1> 0.0273 35 H35 7.1904 -2.3055 -1.6854 H 1 <1> 0.0269 36 H36 7.7423 -1.7571 -3.3101 H 1 <1> 0.0269 37 H37 8.0349 -0.0959 -1.3671 H 1 <1> 0.0319 38 H38 7.1993 0.5204 -2.8391 H 1 <1> 0.0319 39 H39 2.7458 -0.5349 -0.3219 H 1 <1> 0.0659 40 H40 3.0168 1.4917 1.0887 H 1 <1> 0.0678 41 H41 7.0464 1.9523 -0.3471 H 1 <1> 0.0681 42 H42 4.3906 3.1248 1.7139 H 1 <1> 0.1944 43 H43 0.7786 -1.1857 -1.9506 H 1 <1> 0.0817 44 H44 0.4843 -2.5910 -3.0384 H 1 <1> 0.0817 45 H45 -0.1042 -4.0130 -1.2233 H 1 <1> 0.0365 46 H46 0.6150 -2.8982 -0.0047 H 1 <1> 0.0365 47 H47 -0.5255 -0.8184 0.6126 H 1 <1> 0.0620 48 H48 -2.7179 0.3223 0.8631 H 1 <1> 0.0624 49 H49 -4.4699 -2.4291 -1.9426 H 1 <1> 0.0624 50 H50 -2.2774 -3.5696 -2.1932 H 1 <1> 0.0620 51 H51 -6.1555 -2.1394 -0.2056 H 1 <1> 0.0624 52 H52 -8.3479 -0.9987 0.0452 H 1 <1> 0.0618 53 H53 -8.4675 1.4822 0.0171 H 1 <1> 0.0618 54 H54 -6.3948 2.8226 -0.2614 H 1 <1> 0.0618 55 H55 -4.2025 1.6819 -0.5120 H 1 <1> 0.0624 56 H56 3.5611 -4.2384 -2.5153 H 1 <1> 0.0777 57 H57 1.8833 -4.7290 -2.1254 H 1 <1> 0.0777 58 H58 2.2423 -3.8799 -3.6730 H 1 <1> 0.0777 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 ar 8 8 3 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 7 ar 14 11 13 1 15 1 14 1 16 14 15 1 17 15 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 16 ar 24 19 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 22 ar 31 1 28 1 32 1 29 1 33 2 30 1 34 2 31 1 35 3 32 1 36 4 33 1 37 4 34 1 38 5 35 1 39 5 36 1 40 6 37 1 41 6 38 1 42 9 39 1 43 10 40 1 44 12 41 1 45 13 42 1 46 14 43 1 47 14 44 1 48 15 45 1 49 15 46 1 50 17 47 1 51 18 48 1 52 20 49 1 53 21 50 1 54 23 51 1 55 24 52 1 56 25 53 1 57 26 54 1 58 27 55 1 59 28 56 1 60 28 57 1 61 28 58 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 100 100 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:41 2004 @MOLECULE 100 100 1 239 239 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.6622 1.8896 -12.5637 N.am 1 <1> -0.2890 2 C2 1.7497 1.0043 -13.0046 C.3 1 <1> 0.1160 3 C3 1.5242 0.5828 -14.4685 C.3 1 <1> 0.1843 4 O4 2.6071 -0.2085 -14.9645 O.3 1 <1> -0.3408 5 C5 3.8336 0.5268 -14.9607 C.3 1 <1> 0.1128 6 C6 4.2440 0.9438 -13.5361 C.3 1 <1> 0.1111 7 C7 3.1057 1.7165 -12.8441 C.3 1 <1> 0.1230 8 O8 3.4055 1.8462 -11.4519 O.3 1 <1> -0.2927 9 C9 3.4514 3.0889 -10.9265 C.2 1 <1> 0.2832 10 O10 3.2180 4.0577 -11.6303 O.2 1 <1> -0.2937 11 C11 3.7916 3.2798 -9.4678 C.3 1 <1> 0.1647 12 O12 3.3038 4.5497 -9.0268 O.3 1 <1> -0.2833 13 C13 3.1052 4.7275 -7.7034 C.2 1 <1> 0.2557 14 O14 3.1891 3.7788 -6.9411 O.2 1 <1> -0.2964 15 C15 2.7792 6.1008 -7.1667 C.3 1 <1> 0.0465 16 C16 2.6519 6.0360 -5.6454 C.3 1 <1> -0.0389 17 C17 2.3220 7.4256 -5.1024 C.3 1 <1> -0.0521 18 C18 2.1947 7.3609 -3.5810 C.3 1 <1> -0.0530 19 C19 1.8648 8.7505 -3.0380 C.3 1 <1> -0.0531 20 C20 1.7375 8.6858 -1.5167 C.3 1 <1> -0.0531 21 C21 1.4076 10.0754 -0.9736 C.3 1 <1> -0.0531 22 C22 1.2804 10.0107 0.5477 C.3 1 <1> -0.0531 23 C23 0.9504 11.4003 1.0908 C.3 1 <1> -0.0531 24 C24 0.8232 11.3356 2.6121 C.3 1 <1> -0.0531 25 C25 0.4933 12.7252 3.1552 C.3 1 <1> -0.0533 26 C26 0.3660 12.6605 4.6765 C.3 1 <1> -0.0559 27 C27 0.0365 14.0483 5.2189 C.3 1 <1> -0.0653 28 C28 5.3079 3.2260 -9.2872 C.3 1 <1> -0.0128 29 C29 5.8194 1.8421 -9.6847 C.3 1 <1> -0.0498 30 C30 7.2224 1.6349 -9.1159 C.3 1 <1> -0.0530 31 C31 7.7507 0.2681 -9.5489 C.3 1 <1> -0.0531 32 C32 9.1537 0.0608 -8.9801 C.3 1 <1> -0.0531 33 C33 9.6821 -1.3060 -9.4130 C.3 1 <1> -0.0531 34 C34 11.0850 -1.5132 -8.8442 C.3 1 <1> -0.0531 35 C35 11.6134 -2.8800 -9.2772 C.3 1 <1> -0.0531 36 C36 13.0163 -3.0873 -8.7084 C.3 1 <1> -0.0533 37 C37 13.5447 -4.4541 -9.1414 C.3 1 <1> -0.0559 38 C38 14.9458 -4.6610 -8.5733 C.3 1 <1> -0.0653 39 O39 5.4034 1.7778 -13.6062 O.3 1 <1> -0.3867 40 C40 4.9431 -0.3078 -15.5989 C.3 1 <1> 0.0730 41 O41 6.1591 0.4445 -15.6101 O.3 1 <1> -0.3924 42 O42 0.3125 -0.1714 -14.5582 O.3 1 <1> -0.3465 43 C43 -0.0335 -0.4700 -15.9132 C.3 1 <1> 0.0771 44 C44 -0.2763 -1.9717 -16.0578 C.3 1 <1> 0.0968 45 N45 0.9823 -2.6958 -15.8289 N.am 1 <1> -0.2902 46 C46 1.0488 -3.6324 -14.8870 C.2 1 <1> 0.1937 47 O47 0.0567 -3.8942 -14.2088 O.2 1 <1> -0.3385 48 C48 2.3424 -4.3745 -14.6502 C.3 1 <1> 0.0252 49 C49 2.1306 -5.4360 -13.5716 C.3 1 <1> -0.0436 50 C50 3.4396 -6.1869 -13.3320 C.3 1 <1> -0.0525 51 C51 3.2278 -7.2483 -12.2535 C.3 1 <1> -0.0530 52 C52 4.5368 -7.9993 -12.0139 C.3 1 <1> -0.0531 53 C53 4.3250 -9.0607 -10.9353 C.3 1 <1> -0.0531 54 C54 5.6340 -9.8116 -10.6957 C.3 1 <1> -0.0531 55 C55 5.4222 -10.8731 -9.6171 C.3 1 <1> -0.0531 56 C56 6.7312 -11.6240 -9.3775 C.3 1 <1> -0.0531 57 C57 6.5194 -12.6854 -8.2990 C.3 1 <1> -0.0531 58 C58 7.8284 -13.4364 -8.0594 C.3 1 <1> -0.0533 59 C59 7.6166 -14.4978 -6.9808 C.3 1 <1> -0.0559 60 C60 8.9239 -15.2478 -6.7415 C.3 1 <1> -0.0653 61 C61 -0.7817 -2.2681 -17.4495 C.2 1 <1> 0.0703 62 O62 -0.0180 -2.7020 -18.2962 O.co2 1 <1> -0.5440 63 O63 -2.0497 -2.0578 -17.7499 O.co2 1 <1> -0.5440 64 C64 -0.3276 1.4066 -11.8181 C.2 1 <1> 0.1960 65 O65 -0.3142 0.2278 -11.4669 O.2 1 <1> -0.3385 66 C66 -1.4677 2.3053 -11.4026 C.3 1 <1> 0.0507 67 C67 -2.7103 1.4588 -11.1304 C.3 1 <1> 0.0771 68 O68 -3.5198 2.1038 -10.1436 O.3 1 <1> -0.2991 69 C69 -4.5582 1.4138 -9.6259 C.2 1 <1> 0.2548 70 O70 -4.7447 0.2540 -9.9551 O.2 1 <1> -0.2965 71 C71 -5.4890 2.0776 -8.6394 C.3 1 <1> 0.0465 72 C72 -6.5699 1.0857 -8.2122 C.3 1 <1> -0.0389 73 C73 -7.5118 1.7574 -7.2139 C.3 1 <1> -0.0521 74 C74 -8.5927 0.7655 -6.7866 C.3 1 <1> -0.0530 75 C75 -9.5346 1.4372 -5.7884 C.3 1 <1> -0.0531 76 C76 -10.6154 0.4453 -5.3611 C.3 1 <1> -0.0531 77 C77 -11.5574 1.1170 -4.3629 C.3 1 <1> -0.0531 78 C78 -12.6382 0.1250 -3.9356 C.3 1 <1> -0.0531 79 C79 -13.5801 0.7968 -2.9373 C.3 1 <1> -0.0531 80 C80 -14.6610 -0.1952 -2.5100 C.3 1 <1> -0.0531 81 C81 -15.6028 0.4766 -1.5118 C.3 1 <1> -0.0533 82 C82 -16.6837 -0.5154 -1.0845 C.3 1 <1> -0.0559 83 C83 -17.6244 0.1555 -0.0876 C.3 1 <1> -0.0653 84 C84 -3.5114 1.3001 -12.4219 C.3 1 <1> -0.0268 85 C85 -4.3147 2.5735 -12.6827 C.3 1 <1> -0.0509 86 C86 -5.1713 2.3879 -13.9344 C.3 1 <1> -0.0530 87 C87 -5.7144 3.7430 -14.3854 C.3 1 <1> -0.0531 88 C88 -6.6113 3.5511 -15.6075 C.3 1 <1> -0.0531 89 C89 -7.1545 4.9063 -16.0585 C.3 1 <1> -0.0531 90 C90 -8.0513 4.7144 -17.2807 C.3 1 <1> -0.0531 91 C91 -8.5945 6.0695 -17.7317 C.3 1 <1> -0.0531 92 C92 -9.4913 5.8776 -18.9538 C.3 1 <1> -0.0533 93 C93 -10.0345 7.2328 -19.4048 C.3 1 <1> -0.0559 94 C94 -10.9302 7.0411 -20.6254 C.3 1 <1> -0.0653 95 H95 1.7091 0.1317 -12.3560 H 1 <1> 0.0626 96 H96 1.4214 1.4735 -15.0847 H 1 <1> 0.0934 97 H97 3.7398 1.4076 -15.5923 H 1 <1> 0.0647 98 H98 4.4761 0.0532 -12.9557 H 1 <1> 0.0645 99 H99 3.0383 2.7136 -13.2741 H 1 <1> 0.0634 100 H100 -1.0166 -2.2913 -15.3273 H 1 <1> 0.0618 101 H101 0.6666 2.8550 -12.8244 H 1 <1> 0.1793 102 H102 3.3362 2.4766 -8.8699 H 1 <1> 0.0757 103 H103 3.5842 6.8038 -7.4270 H 1 <1> 0.0432 104 H104 1.8254 6.4497 -7.5892 H 1 <1> 0.0432 105 H105 1.8431 5.3441 -5.3679 H 1 <1> 0.0275 106 H106 3.6019 5.6982 -5.2056 H 1 <1> 0.0275 107 H107 3.1270 8.1286 -5.3627 H 1 <1> 0.0266 108 H108 1.3682 7.7744 -5.5249 H 1 <1> 0.0266 109 H109 1.3859 6.6690 -3.3034 H 1 <1> 0.0265 110 H110 3.1447 7.0231 -3.1412 H 1 <1> 0.0265 111 H111 2.6698 9.4535 -3.2983 H 1 <1> 0.0265 112 H112 0.9110 9.0993 -3.4605 H 1 <1> 0.0265 113 H113 0.9287 7.9939 -1.2392 H 1 <1> 0.0265 114 H114 2.6875 8.3480 -1.0769 H 1 <1> 0.0265 115 H115 2.2125 10.7784 -1.2339 H 1 <1> 0.0265 116 H116 0.4538 10.4242 -1.3961 H 1 <1> 0.0265 117 H117 0.4717 9.3187 0.8253 H 1 <1> 0.0265 118 H118 2.2304 9.6730 0.9874 H 1 <1> 0.0265 119 H119 1.7553 12.1034 0.8305 H 1 <1> 0.0265 120 H120 -0.0034 11.7491 0.6683 H 1 <1> 0.0265 121 H121 0.0144 10.6437 2.8897 H 1 <1> 0.0265 122 H122 1.7732 10.9978 3.0518 H 1 <1> 0.0265 123 H123 1.2983 13.4282 2.8949 H 1 <1> 0.0265 124 H124 -0.4605 13.0741 2.7327 H 1 <1> 0.0265 125 H125 -0.4428 11.9686 4.9540 H 1 <1> 0.0263 126 H126 1.3160 12.3227 5.1163 H 1 <1> 0.0263 127 H127 -0.0533 13.9928 6.3138 H 1 <1> 0.0230 128 H128 0.8410 14.7527 4.9608 H 1 <1> 0.0230 129 H129 -0.9178 14.3985 4.7986 H 1 <1> 0.0230 130 H130 5.7869 3.9803 -9.9286 H 1 <1> 0.0299 131 H131 5.5649 3.4115 -8.2339 H 1 <1> 0.0299 132 H132 5.1526 1.0672 -9.2787 H 1 <1> 0.0266 133 H133 5.8642 1.7616 -10.7808 H 1 <1> 0.0266 134 H134 7.8982 2.4147 -9.4967 H 1 <1> 0.0265 135 H135 7.1886 1.6717 -8.0171 H 1 <1> 0.0265 136 H136 7.0910 -0.5249 -9.1670 H 1 <1> 0.0265 137 H137 7.8006 0.2181 -10.6466 H 1 <1> 0.0265 138 H138 9.8295 0.8406 -9.3609 H 1 <1> 0.0265 139 H139 9.1199 0.0977 -7.8813 H 1 <1> 0.0265 140 H140 9.0224 -2.0990 -9.0311 H 1 <1> 0.0265 141 H141 9.7321 -1.3560 -10.5107 H 1 <1> 0.0265 142 H142 11.7608 -0.7333 -9.2250 H 1 <1> 0.0265 143 H143 11.0512 -1.4764 -7.7454 H 1 <1> 0.0265 144 H144 10.9537 -3.6730 -8.8953 H 1 <1> 0.0265 145 H145 11.6634 -2.9299 -10.3749 H 1 <1> 0.0265 146 H146 13.6922 -2.3074 -9.0891 H 1 <1> 0.0265 147 H147 12.9825 -3.0505 -7.6096 H 1 <1> 0.0265 148 H148 12.8850 -5.2471 -8.7595 H 1 <1> 0.0263 149 H149 13.5947 -4.5041 -10.2391 H 1 <1> 0.0263 150 H150 15.3185 -5.6465 -8.8895 H 1 <1> 0.0230 151 H151 15.6236 -3.8828 -8.9539 H 1 <1> 0.0230 152 H152 14.9139 -4.6259 -7.4744 H 1 <1> 0.0230 153 H153 6.1037 1.2987 -14.0334 H 1 <1> 0.2100 154 H154 5.0992 -1.2281 -15.0170 H 1 <1> 0.0584 155 H155 4.6712 -0.5604 -16.6344 H 1 <1> 0.0584 156 H156 6.8438 -0.0803 -16.0080 H 1 <1> 0.2095 157 H157 -0.9522 0.0675 -16.1907 H 1 <1> 0.0586 158 H158 0.7892 -0.1764 -16.5816 H 1 <1> 0.0586 159 H159 1.7885 -2.4842 -16.3814 H 1 <1> 0.1793 160 H160 2.6638 -4.8694 -15.5785 H 1 <1> 0.0374 161 H161 3.1185 -3.6725 -14.3113 H 1 <1> 0.0374 162 H162 1.8183 -4.9563 -12.6323 H 1 <1> 0.0271 163 H163 1.3637 -6.1531 -13.8995 H 1 <1> 0.0271 164 H164 3.7610 -6.6818 -14.2603 H 1 <1> 0.0265 165 H165 4.2157 -5.4849 -12.9931 H 1 <1> 0.0265 166 H166 2.9156 -6.7685 -11.3142 H 1 <1> 0.0265 167 H167 2.4609 -7.9654 -12.5814 H 1 <1> 0.0265 168 H168 4.8582 -8.4942 -12.9422 H 1 <1> 0.0265 169 H169 5.3129 -7.2974 -11.6751 H 1 <1> 0.0265 170 H170 4.0128 -8.5809 -9.9960 H 1 <1> 0.0265 171 H171 3.5581 -9.7778 -11.2631 H 1 <1> 0.0265 172 H172 5.9554 -10.3065 -11.6240 H 1 <1> 0.0265 173 H173 6.4101 -9.1096 -10.3568 H 1 <1> 0.0265 174 H174 5.1099 -10.3934 -8.6778 H 1 <1> 0.0265 175 H175 4.6553 -11.5902 -9.9450 H 1 <1> 0.0265 176 H176 7.0526 -12.1189 -10.3058 H 1 <1> 0.0265 177 H177 7.5073 -10.9220 -9.0386 H 1 <1> 0.0265 178 H178 6.2072 -12.2056 -7.3597 H 1 <1> 0.0265 179 H179 5.7525 -13.4025 -8.6269 H 1 <1> 0.0265 180 H180 8.1498 -13.9313 -8.9877 H 1 <1> 0.0265 181 H181 8.6045 -12.7345 -7.7206 H 1 <1> 0.0265 182 H182 7.3044 -14.0180 -6.0415 H 1 <1> 0.0263 183 H183 6.8497 -15.2149 -7.3086 H 1 <1> 0.0263 184 H184 8.7628 -16.0094 -5.9643 H 1 <1> 0.0230 185 H185 9.2464 -15.7446 -7.6684 H 1 <1> 0.0230 186 H186 9.7011 -14.5477 -6.4013 H 1 <1> 0.0230 187 H187 -1.1990 2.8486 -10.4847 H 1 <1> 0.0398 188 H188 -1.6928 3.0191 -12.2086 H 1 <1> 0.0398 189 H189 -2.4122 0.4614 -10.7751 H 1 <1> 0.0589 190 H190 -4.9251 2.3947 -7.7498 H 1 <1> 0.0432 191 H191 -5.9703 2.9484 -9.1085 H 1 <1> 0.0432 192 H192 -7.1507 0.7660 -9.0899 H 1 <1> 0.0275 193 H193 -6.1055 0.2122 -7.7312 H 1 <1> 0.0275 194 H194 -6.9479 2.0745 -6.3243 H 1 <1> 0.0266 195 H195 -7.9931 2.6282 -7.6830 H 1 <1> 0.0266 196 H196 -9.1735 0.4457 -7.6643 H 1 <1> 0.0265 197 H197 -8.1283 -0.1079 -6.3056 H 1 <1> 0.0265 198 H198 -8.9707 1.7544 -4.8988 H 1 <1> 0.0265 199 H199 -10.0159 2.3079 -6.2575 H 1 <1> 0.0265 200 H200 -11.1961 0.1254 -6.2388 H 1 <1> 0.0265 201 H201 -10.1510 -0.4281 -4.8800 H 1 <1> 0.0265 202 H202 -10.9936 1.4342 -3.4733 H 1 <1> 0.0265 203 H203 -12.0388 1.9877 -4.8320 H 1 <1> 0.0265 204 H204 -13.2190 -0.1949 -4.8133 H 1 <1> 0.0265 205 H205 -12.1738 -0.7484 -3.4546 H 1 <1> 0.0265 206 H206 -13.0162 1.1140 -2.0477 H 1 <1> 0.0265 207 H207 -14.0614 1.6676 -3.4064 H 1 <1> 0.0265 208 H208 -15.2418 -0.5150 -3.3877 H 1 <1> 0.0265 209 H209 -14.1966 -1.0686 -2.0290 H 1 <1> 0.0265 210 H210 -15.0389 0.7938 -0.6222 H 1 <1> 0.0265 211 H211 -16.0841 1.3474 -1.9809 H 1 <1> 0.0265 212 H212 -17.2644 -0.8353 -1.9622 H 1 <1> 0.0263 213 H213 -16.2193 -1.3888 -0.6034 H 1 <1> 0.0263 214 H214 -18.3988 -0.5649 0.2146 H 1 <1> 0.0230 215 H215 -17.0627 0.4723 0.8035 H 1 <1> 0.0230 216 H216 -18.1078 1.0259 -0.5553 H 1 <1> 0.0230 217 H217 -2.8275 1.1313 -13.2667 H 1 <1> 0.0289 218 H218 -4.2071 0.4533 -12.3276 H 1 <1> 0.0289 219 H219 -4.9745 2.7801 -11.8272 H 1 <1> 0.0266 220 H220 -3.6306 3.4201 -12.8418 H 1 <1> 0.0266 221 H221 -4.5611 1.9616 -14.7442 H 1 <1> 0.0265 222 H222 -6.0176 1.7214 -13.7118 H 1 <1> 0.0265 223 H223 -6.3069 4.1954 -13.5765 H 1 <1> 0.0265 224 H224 -4.8808 4.4075 -14.6564 H 1 <1> 0.0265 225 H225 -6.0309 3.1085 -16.4304 H 1 <1> 0.0265 226 H226 -7.4569 2.8963 -15.3505 H 1 <1> 0.0265 227 H227 -7.7471 5.3586 -15.2496 H 1 <1> 0.0265 228 H228 -6.3209 5.5709 -16.3294 H 1 <1> 0.0265 229 H229 -7.4708 4.2719 -18.1035 H 1 <1> 0.0265 230 H230 -8.8969 4.0595 -17.0238 H 1 <1> 0.0265 231 H231 -9.1870 6.5218 -16.9228 H 1 <1> 0.0265 232 H232 -7.7609 6.7341 -18.0027 H 1 <1> 0.0265 233 H233 -8.9108 5.4350 -19.7767 H 1 <1> 0.0265 234 H234 -10.3369 5.2228 -18.6968 H 1 <1> 0.0265 235 H235 -10.6270 7.6851 -18.5959 H 1 <1> 0.0263 236 H236 -9.2009 7.8974 -19.6758 H 1 <1> 0.0263 237 H237 -11.3167 8.0206 -20.9433 H 1 <1> 0.0230 238 H238 -10.3512 6.5998 -21.4500 H 1 <1> 0.0230 239 H239 -11.7773 6.3875 -20.3701 H 1 <1> 0.0230 @BOND 1 2 1 1 2 2 95 1 3 2 3 1 4 3 96 1 5 3 4 1 6 4 5 1 7 5 97 1 8 5 6 1 9 6 98 1 10 6 7 1 11 7 99 1 12 7 2 1 13 7 8 1 14 8 9 1 15 9 10 2 16 9 11 1 17 11 12 1 18 12 13 1 19 13 14 2 20 13 15 1 21 15 16 1 22 16 17 1 23 17 18 1 24 18 19 1 25 19 20 1 26 20 21 1 27 21 22 1 28 22 23 1 29 23 24 1 30 24 25 1 31 25 26 1 32 26 27 1 33 11 28 1 34 28 29 1 35 29 30 1 36 30 31 1 37 31 32 1 38 32 33 1 39 33 34 1 40 34 35 1 41 35 36 1 42 36 37 1 43 37 38 1 44 6 39 1 45 5 40 1 46 40 41 1 47 3 42 1 48 42 43 1 49 43 44 1 50 44 100 1 51 44 45 1 52 45 46 1 53 46 47 2 54 46 48 1 55 48 49 1 56 49 50 1 57 50 51 1 58 51 52 1 59 52 53 1 60 53 54 1 61 54 55 1 62 55 56 1 63 56 57 1 64 57 58 1 65 58 59 1 66 59 60 1 67 44 61 1 68 61 62 1 69 61 63 1 70 1 64 1 71 64 65 2 72 64 66 1 73 66 67 1 74 67 68 1 75 68 69 1 76 69 70 2 77 69 71 1 78 71 72 1 79 72 73 1 80 73 74 1 81 74 75 1 82 75 76 1 83 76 77 1 84 77 78 1 85 78 79 1 86 79 80 1 87 80 81 1 88 81 82 1 89 82 83 1 90 67 84 1 91 84 85 1 92 85 86 1 93 86 87 1 94 87 88 1 95 88 89 1 96 89 90 1 97 90 91 1 98 91 92 1 99 92 93 1 100 93 94 1 101 1 101 1 102 11 102 1 103 15 103 1 104 15 104 1 105 16 105 1 106 16 106 1 107 17 107 1 108 17 108 1 109 18 109 1 110 18 110 1 111 19 111 1 112 19 112 1 113 20 113 1 114 20 114 1 115 21 115 1 116 21 116 1 117 22 117 1 118 22 118 1 119 23 119 1 120 23 120 1 121 24 121 1 122 24 122 1 123 25 123 1 124 25 124 1 125 26 125 1 126 26 126 1 127 27 127 1 128 27 128 1 129 27 129 1 130 28 130 1 131 28 131 1 132 29 132 1 133 29 133 1 134 30 134 1 135 30 135 1 136 31 136 1 137 31 137 1 138 32 138 1 139 32 139 1 140 33 140 1 141 33 141 1 142 34 142 1 143 34 143 1 144 35 144 1 145 35 145 1 146 36 146 1 147 36 147 1 148 37 148 1 149 37 149 1 150 38 150 1 151 38 151 1 152 38 152 1 153 39 153 1 154 40 154 1 155 40 155 1 156 41 156 1 157 43 157 1 158 43 158 1 159 45 159 1 160 48 160 1 161 48 161 1 162 49 162 1 163 49 163 1 164 50 164 1 165 50 165 1 166 51 166 1 167 51 167 1 168 52 168 1 169 52 169 1 170 53 170 1 171 53 171 1 172 54 172 1 173 54 173 1 174 55 174 1 175 55 175 1 176 56 176 1 177 56 177 1 178 57 178 1 179 57 179 1 180 58 180 1 181 58 181 1 182 59 182 1 183 59 183 1 184 60 184 1 185 60 185 1 186 60 186 1 187 66 187 1 188 66 188 1 189 67 189 1 190 71 190 1 191 71 191 1 192 72 192 1 193 72 193 1 194 73 194 1 195 73 195 1 196 74 196 1 197 74 197 1 198 75 198 1 199 75 199 1 200 76 200 1 201 76 201 1 202 77 202 1 203 77 203 1 204 78 204 1 205 78 205 1 206 79 206 1 207 79 207 1 208 80 208 1 209 80 209 1 210 81 210 1 211 81 211 1 212 82 212 1 213 82 213 1 214 83 214 1 215 83 215 1 216 83 216 1 217 84 217 1 218 84 218 1 219 85 219 1 220 85 220 1 221 86 221 1 222 86 222 1 223 87 223 1 224 87 224 1 225 88 225 1 226 88 226 1 227 89 227 1 228 89 228 1 229 90 229 1 230 90 230 1 231 91 231 1 232 91 232 1 233 92 233 1 234 92 234 1 235 93 235 1 236 93 236 1 237 94 237 1 238 94 238 1 239 94 239 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 32 35 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:41 2004 @MOLECULE 32 35 1 57 60 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -0.4933 3.5110 3.3382 F 1 <1> -0.2337 2 C2 0.4809 2.8735 2.6547 C.ar 1 <1> 0.1258 3 C3 0.1520 1.8497 1.7583 C.ar 1 <1> 0.0721 4 C4 1.1623 1.1886 1.0495 C.ar 1 <1> -0.0119 5 C5 2.5014 1.5513 1.2372 C.ar 1 <1> 0.0730 6 C6 2.8302 2.5752 2.1336 C.ar 1 <1> 0.0517 7 C7 1.8200 3.2363 2.8424 C.ar 1 <1> -0.0193 8 C8 4.2584 2.9257 2.3007 C.2 1 <1> 0.1728 9 C9 5.2401 2.1603 1.5002 C.2 1 <1> 0.0625 10 C10 4.8248 1.1962 0.6673 C.2 1 <1> 0.0349 11 N11 3.5122 0.8747 0.5143 N.pl3 1 <1> -0.2541 12 C12 3.1505 -0.1561 -0.3850 C.ar 1 <1> 0.0636 13 C13 3.0247 -1.4729 0.0735 C.ar 1 <1> -0.0314 14 C14 2.6668 -2.4928 -0.8162 C.ar 1 <1> -0.0284 15 C15 2.4348 -2.1960 -2.1646 C.ar 1 <1> 0.1070 16 C16 2.5606 -0.8792 -2.6232 C.ar 1 <1> -0.0284 17 C17 2.9185 0.1407 -1.7334 C.ar 1 <1> -0.0314 18 F18 2.0897 -3.1794 -3.0226 F 1 <1> -0.2321 19 C19 6.6844 2.4605 1.6198 C.2 1 <1> 0.0829 20 O20 7.0671 3.3140 2.4031 O.co2 1 <1> -0.5387 21 O21 7.5583 1.8049 0.8791 O.co2 1 <1> -0.5387 22 O22 4.6143 3.8152 3.0721 O.2 1 <1> -0.3403 23 N23 -1.2014 1.4831 1.5686 N.pl3 1 <1> -0.3051 24 C24 -2.0300 2.0849 0.5140 C.3 1 <1> 0.0638 25 C25 -2.8025 1.0172 -0.2828 C.3 1 <1> -0.0122 26 N26 -3.5425 0.1149 0.6112 N.4 1 <1> 0.2380 27 C27 -2.6405 -0.5442 1.5667 C.3 1 <1> -0.0122 28 C28 -1.8611 0.4781 2.4146 C.3 1 <1> 0.0638 29 C29 -4.2378 -0.9036 -0.1888 C.3 1 <1> -0.0318 30 C30 -5.3831 -0.2503 -0.9611 C.3 1 <1> -0.0128 31 C31 -6.4703 -1.2885 -1.2348 C.3 1 <1> -0.0511 32 C32 -7.5941 -0.6470 -2.0437 C.3 1 <1> -0.0651 33 H33 0.9077 0.3959 0.3554 H 1 <1> 0.0624 34 H34 2.0746 4.0290 3.5365 H 1 <1> 0.0613 35 H35 5.5680 0.6483 0.0899 H 1 <1> 0.0788 36 H36 3.2044 -1.7028 1.1175 H 1 <1> 0.0637 37 H37 2.5693 -3.5123 -0.4611 H 1 <1> 0.0638 38 H38 2.3809 -0.6493 -3.6672 H 1 <1> 0.0638 39 H39 3.0160 1.1602 -2.0885 H 1 <1> 0.0637 40 H40 -2.7592 2.7695 0.9717 H 1 <1> 0.0561 41 H41 -1.3840 2.6372 -0.1843 H 1 <1> 0.0561 42 H42 -3.5225 1.5112 -0.9517 H 1 <1> 0.0834 43 H43 -2.0932 0.4177 -0.8722 H 1 <1> 0.0834 44 H44 -4.2324 0.6455 1.1197 H 1 <1> 0.2035 45 H45 -3.2308 -1.1774 2.2453 H 1 <1> 0.0834 46 H46 -1.9151 -1.1602 1.0151 H 1 <1> 0.0834 47 H47 -2.5565 0.9961 3.0914 H 1 <1> 0.0561 48 H48 -1.0895 -0.0451 2.9983 H 1 <1> 0.0561 49 H49 -3.5376 -1.3566 -0.9060 H 1 <1> 0.0814 50 H50 -4.6513 -1.6792 0.4726 H 1 <1> 0.0814 51 H51 -5.8144 0.5686 -0.3668 H 1 <1> 0.0317 52 H52 -5.0120 0.1381 -1.9210 H 1 <1> 0.0317 53 H53 -6.0499 -2.1258 -1.8112 H 1 <1> 0.0264 54 H54 -6.8819 -1.6572 -0.2837 H 1 <1> 0.0264 55 H55 -8.3720 -1.4006 -2.2362 H 1 <1> 0.0230 56 H56 -8.0352 0.1865 -1.4775 H 1 <1> 0.0230 57 H57 -7.2033 -0.2821 -3.0049 H 1 <1> 0.0230 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 12 ar 20 15 18 1 21 9 19 1 22 19 20 1 23 19 21 1 24 8 22 2 25 3 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 23 1 32 26 29 1 33 29 30 1 34 30 31 1 35 31 32 1 36 4 33 1 37 7 34 1 38 10 35 1 39 13 36 1 40 14 37 1 41 16 38 1 42 17 39 1 43 24 40 1 44 24 41 1 45 25 42 1 46 25 43 1 47 26 44 1 48 27 45 1 49 27 46 1 50 28 47 1 51 28 48 1 52 29 49 1 53 29 50 1 54 30 51 1 55 30 52 1 56 31 53 1 57 31 54 1 58 32 55 1 59 32 56 1 60 32 57 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 70 72 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:41 2004 @MOLECULE 70 72 1 131 133 1 0 0 SMALL GASTEIGER @ATOM 1 S1 1.3128 -4.3639 -0.8696 S.3 1 <1> 0.1398 2 O2 1.2686 -3.0752 0.1275 O.3 1 <1> 0.0349 3 C3 2.0519 -3.1511 1.3215 C.3 1 <1> 0.3260 4 C4 3.0609 -1.9879 1.3396 C.3 1 <1> 0.1372 5 O5 2.4086 -0.7194 1.4415 O.3 1 <1> -0.3409 6 C6 1.6767 -0.6080 2.6649 C.3 1 <1> 0.1631 7 C7 0.5608 -1.6659 2.7504 C.3 1 <1> 0.0344 8 C8 1.1180 -3.0867 2.5442 C.3 1 <1> 0.1487 9 O9 0.0416 -4.0145 2.3853 O.3 1 <1> -0.3692 10 C10 0.0080 -4.9814 3.4383 C.3 1 <1> 0.0375 11 C11 1.8660 -3.5391 3.7950 C.3 1 <1> -0.0285 12 O12 1.1163 0.7025 2.7804 O.3 1 <1> -0.3463 13 C13 1.5223 1.5553 1.7067 C.3 1 <1> 0.0832 14 C14 0.6418 2.8188 1.7080 C.3 1 <1> 0.0129 15 C15 -0.3933 2.8901 0.5700 C.3 1 <1> 0.0951 16 C16 -0.3789 4.2197 -0.2070 C.3 1 <1> 0.0907 17 C17 -0.3220 4.0721 -1.7390 C.3 1 <1> -0.0086 18 C18 0.7160 4.9972 -2.3986 C.3 1 <1> 0.0276 19 C19 1.6585 4.3569 -3.3900 C.2 1 <1> 0.1317 20 C20 3.1608 4.4676 -3.2798 C.3 1 <1> 0.0535 21 C21 3.9535 3.1463 -3.2989 C.3 1 <1> 0.0989 22 C22 4.9687 3.0240 -2.1491 C.3 1 <1> 0.1152 23 C23 4.9051 1.6859 -1.3891 C.3 1 <1> 0.0982 24 O24 4.8218 1.7998 0.0339 O.3 1 <1> -0.2965 25 C25 3.9059 1.1862 0.8131 C.2 1 <1> 0.2602 26 C26 3.0269 1.8537 1.8436 C.3 1 <1> 0.0815 27 C27 3.4959 1.4582 3.2408 C.3 1 <1> -0.0458 28 O28 3.7764 -0.0186 0.6716 O.2 1 <1> -0.2961 29 C29 6.1205 0.8366 -1.7581 C.3 1 <1> -0.0275 30 C30 5.6608 -0.4109 -2.5073 C.3 1 <1> -0.0630 31 O31 6.2905 3.2239 -2.6570 O.3 1 <1> -0.3838 32 C32 4.7700 4.1776 -1.1702 C.3 1 <1> -0.0313 33 O33 4.6447 3.0348 -4.5458 O.3 1 <1> -0.3877 34 C34 3.6748 5.3705 -4.3974 C.3 1 <1> -0.0492 35 O35 1.1902 3.7285 -4.3118 O.2 1 <1> -0.3379 36 C36 1.5339 5.6826 -1.3078 C.3 1 <1> -0.0516 37 O37 -1.5262 4.9940 0.1521 O.3 1 <1> 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0.0243 82 H82 2.9487 2.0383 3.9984 H 1 <1> 0.0243 83 H83 3.3314 0.3825 3.4012 H 1 <1> 0.0243 84 H84 6.7954 1.4134 -2.4075 H 1 <1> 0.0287 85 H85 6.6512 0.5283 -0.8453 H 1 <1> 0.0287 86 H86 6.5412 -1.0162 -2.7690 H 1 <1> 0.0231 87 H87 4.9931 -1.0074 -1.8684 H 1 <1> 0.0231 88 H88 5.1373 -0.1223 -3.4306 H 1 <1> 0.0231 89 H89 6.3207 4.0507 -3.1239 H 1 <1> 0.2104 90 H90 4.8171 5.1279 -1.7222 H 1 <1> 0.0259 91 H91 3.7861 4.0932 -0.6858 H 1 <1> 0.0259 92 H92 5.5647 4.1654 -0.4098 H 1 <1> 0.0259 93 H93 4.0173 3.1104 -5.2551 H 1 <1> 0.2099 94 H94 3.1093 6.3139 -4.3843 H 1 <1> 0.0241 95 H95 4.7413 5.5901 -4.2417 H 1 <1> 0.0241 96 H96 3.5312 4.8804 -5.3716 H 1 <1> 0.0241 97 H97 2.2760 6.3440 -1.7788 H 1 <1> 0.0241 98 H98 0.8737 6.2847 -0.6663 H 1 <1> 0.0241 99 H99 2.0589 4.9286 -0.7030 H 1 <1> 0.0241 100 H100 -1.5564 5.0819 1.0975 H 1 <1> 0.2103 101 H101 0.7508 5.1725 1.3574 H 1 <1> 0.0258 102 H102 1.7451 4.5854 -0.0117 H 1 <1> 0.0258 103 H103 0.7421 6.0708 -0.1921 H 1 <1> 0.0258 104 H104 -5.8545 2.9374 -0.5279 H 1 <1> 0.0346 105 H105 -5.8218 1.8776 -1.9842 H 1 <1> 0.0346 106 H106 -3.9192 -0.2214 1.7812 H 1 <1> 0.2103 107 H107 -5.8297 0.4115 1.4149 H 1 <1> 0.2031 108 H108 -7.2473 -1.1918 0.3639 H 1 <1> 0.0778 109 H109 -6.5894 -0.6788 -1.2209 H 1 <1> 0.0778 110 H110 -5.5237 -1.4932 -0.0184 H 1 <1> 0.0778 111 H111 -6.8843 2.4119 0.6967 H 1 <1> 0.0778 112 H112 -7.3655 1.5722 -0.8103 H 1 <1> 0.0778 113 H113 -8.0367 1.0431 0.7754 H 1 <1> 0.0778 114 H114 -5.0984 3.9155 -3.2681 H 1 <1> 0.0255 115 H115 -4.9879 4.9307 -1.7967 H 1 <1> 0.0255 116 H116 -3.5577 4.7397 -2.8751 H 1 <1> 0.0255 117 H117 0.6708 2.8840 3.8590 H 1 <1> 0.0234 118 H118 -0.6022 3.8983 3.1117 H 1 <1> 0.0234 119 H119 -0.7880 2.1075 3.1685 H 1 <1> 0.0234 120 H120 4.7497 -1.3281 2.4991 H 1 <1> 0.0257 121 H121 3.4885 -2.1687 3.4534 H 1 <1> 0.0257 122 H122 4.5908 -3.1083 2.3825 H 1 <1> 0.0257 123 H123 0.3053 -4.8912 -3.0498 H 1 <1> 0.0916 124 H124 -0.7732 -3.8354 -2.0856 H 1 <1> 0.0916 125 H125 0.6657 -3.1418 -2.9183 H 1 <1> 0.0916 126 H126 3.0999 -5.5591 -2.0628 H 1 <1> 0.0916 127 H127 3.4794 -3.8142 -1.9246 H 1 <1> 0.0916 128 H128 3.6974 -4.9038 -0.5068 H 1 <1> 0.0916 129 H129 0.6731 -6.7288 -0.6586 H 1 <1> 0.0916 130 H130 1.2539 -6.0814 0.9071 H 1 <1> 0.0916 131 H131 -0.4030 -5.6854 0.3218 H 1 <1> 0.0916 @BOND 1 1 2 1 2 2 3 1 3 3 56 1 4 3 4 1 5 4 57 1 6 4 5 1 7 5 6 1 8 6 58 1 9 6 7 1 10 7 8 1 11 8 3 1 12 8 9 1 13 9 10 1 14 8 11 1 15 6 12 1 16 12 13 1 17 13 59 1 18 13 14 1 19 14 60 1 20 14 15 1 21 15 61 1 22 15 16 1 23 16 17 1 24 17 18 1 25 18 62 1 26 18 19 1 27 19 20 1 28 20 63 1 29 20 21 1 30 21 64 1 31 21 22 1 32 22 23 1 33 23 65 1 34 23 24 1 35 24 25 1 36 25 26 1 37 26 66 1 38 26 13 1 39 26 27 1 40 25 28 2 41 23 29 1 42 29 30 1 43 22 31 1 44 22 32 1 45 21 33 1 46 20 34 1 47 19 35 2 48 18 36 1 49 16 37 1 50 16 38 1 51 15 39 1 52 39 40 1 53 40 67 1 54 40 41 1 55 41 42 1 56 42 68 1 57 42 43 1 58 43 44 1 59 44 69 1 60 44 45 1 61 45 70 1 62 45 40 1 63 45 46 1 64 44 47 1 65 47 48 1 66 47 49 1 67 42 50 1 68 14 51 1 69 4 52 1 70 1 53 1 71 1 54 1 72 1 55 1 73 7 71 1 74 7 72 1 75 10 73 1 76 10 74 1 77 10 75 1 78 11 76 1 79 11 77 1 80 11 78 1 81 17 79 1 82 17 80 1 83 27 81 1 84 27 82 1 85 27 83 1 86 29 84 1 87 29 85 1 88 30 86 1 89 30 87 1 90 30 88 1 91 31 89 1 92 32 90 1 93 32 91 1 94 32 92 1 95 33 93 1 96 34 94 1 97 34 95 1 98 34 96 1 99 36 97 1 100 36 98 1 101 36 99 1 102 37 100 1 103 38 101 1 104 38 102 1 105 38 103 1 106 43 104 1 107 43 105 1 108 46 106 1 109 47 107 1 110 48 108 1 111 48 109 1 112 48 110 1 113 49 111 1 114 49 112 1 115 49 113 1 116 50 114 1 117 50 115 1 118 50 116 1 119 51 117 1 120 51 118 1 121 51 119 1 122 52 120 1 123 52 121 1 124 52 122 1 125 53 123 1 126 53 124 1 127 53 125 1 128 54 126 1 129 54 127 1 130 54 128 1 131 55 129 1 132 55 130 1 133 55 131 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 84 84 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:41 2004 @MOLECULE 84 84 1 197 197 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.3603 -2.2448 5.5780 N.am 1 <1> -0.2891 2 C2 -1.0402 -0.9423 5.6250 C.3 1 <1> 0.1160 3 C3 -2.5663 -1.1434 5.5775 C.3 1 <1> 0.1843 4 O4 -3.2679 0.0956 5.7104 O.3 1 <1> -0.3408 5 C5 -3.0003 0.7126 6.9724 C.3 1 <1> 0.1128 6 C6 -1.5090 1.0623 7.1313 C.3 1 <1> 0.1111 7 C7 -0.6290 -0.1799 6.8983 C.3 1 <1> 0.1230 8 O8 0.7365 0.2280 6.7805 O.3 1 <1> -0.2927 9 C9 1.6374 -0.3235 7.6211 C.2 1 <1> 0.2832 10 O10 1.2654 -1.0791 8.5037 O.2 1 <1> -0.2937 11 C11 3.1056 -0.0051 7.4689 C.3 1 <1> 0.1647 12 O12 3.8824 -1.0195 8.1111 O.3 1 <1> -0.2833 13 C13 5.2143 -1.0322 7.8912 C.2 1 <1> 0.2557 14 O14 5.7130 -0.2290 7.1201 O.2 1 <1> -0.2964 15 C15 6.0869 -2.0406 8.5996 C.3 1 <1> 0.0465 16 C16 7.5466 -1.8153 8.2081 C.3 1 <1> -0.0389 17 C17 8.4292 -2.8382 8.9218 C.3 1 <1> -0.0521 18 C18 9.8889 -2.6128 8.5303 C.3 1 <1> -0.0530 19 C19 10.7714 -3.6358 9.2440 C.3 1 <1> -0.0531 20 C20 12.2311 -3.4104 8.8525 C.3 1 <1> -0.0531 21 C21 13.1137 -4.4334 9.5662 C.3 1 <1> -0.0531 22 C22 14.5733 -4.2080 9.1747 C.3 1 <1> -0.0531 23 C23 15.4559 -5.2310 9.8885 C.3 1 <1> -0.0531 24 C24 16.9156 -5.0056 9.4969 C.3 1 <1> -0.0531 25 C25 17.7981 -6.0286 10.2107 C.3 1 <1> -0.0533 26 C26 19.2578 -5.8032 9.8191 C.3 1 <1> -0.0559 27 C27 20.1392 -6.8248 10.5320 C.3 1 <1> -0.0653 28 C28 3.4028 1.3482 8.1132 C.3 1 <1> -0.0128 29 C29 2.7169 2.4547 7.3132 C.3 1 <1> -0.0498 30 C30 3.2278 3.8155 7.7845 C.3 1 <1> -0.0530 31 C31 2.5079 4.9235 7.0171 C.3 1 <1> -0.0531 32 C32 3.0313 6.2837 7.4759 C.3 1 <1> -0.0531 33 C33 2.3115 7.3917 6.7085 C.3 1 <1> -0.0531 34 C34 2.8349 8.7520 7.1674 C.3 1 <1> -0.0531 35 C35 2.1151 9.8600 6.4000 C.3 1 <1> -0.0531 36 C36 2.6385 11.2202 6.8588 C.3 1 <1> -0.0533 37 C37 1.9187 12.3283 6.0914 C.3 1 <1> -0.0559 38 C38 2.4414 13.6867 6.5496 C.3 1 <1> -0.0653 39 O39 -1.2809 1.5585 8.4529 O.3 1 <1> -0.3867 40 C40 -3.8500 1.9733 7.1261 C.3 1 <1> 0.0730 41 O41 -3.6381 2.5357 8.4237 O.3 1 <1> -0.3924 42 O42 -2.9208 -1.7523 4.3332 O.3 1 <1> -0.3465 43 C43 -3.6949 -2.9401 4.5194 C.3 1 <1> 0.0771 44 C44 -4.1119 -3.4950 3.1582 C.3 1 <1> 0.0968 45 N45 -4.9311 -4.7004 3.3504 N.am 1 <1> -0.2902 46 C46 -6.1610 -4.7557 2.8473 C.2 1 <1> 0.1937 47 O47 -6.6155 -3.7958 2.2270 O.2 1 <1> -0.3385 48 C48 -6.9995 -5.9971 3.0379 C.3 1 <1> 0.0252 49 C49 -8.3451 -5.8153 2.3371 C.3 1 <1> -0.0436 50 C50 -9.1951 -7.0698 2.5333 C.3 1 <1> -0.0525 51 C51 -10.5407 -6.8881 1.8325 C.3 1 <1> -0.0530 52 C52 -11.3907 -8.1426 2.0287 C.3 1 <1> -0.0531 53 C53 -12.7363 -7.9608 1.3279 C.3 1 <1> -0.0531 54 C54 -13.5863 -9.2153 1.5241 C.3 1 <1> -0.0531 55 C55 -14.9319 -9.0336 0.8233 C.3 1 <1> -0.0531 56 C56 -15.7819 -10.2881 1.0195 C.3 1 <1> -0.0531 57 C57 -17.1275 -10.1063 0.3187 C.3 1 <1> -0.0531 58 C58 -17.9775 -11.3608 0.5149 C.3 1 <1> -0.0533 59 C59 -19.3231 -11.1791 -0.1858 C.3 1 <1> -0.0559 60 C60 -20.1720 -12.4320 0.0101 C.3 1 <1> -0.0653 61 C61 -2.8799 -3.8459 2.3588 C.2 1 <1> 0.0703 62 O62 -2.1329 -4.7295 2.7456 O.co2 1 <1> -0.5440 63 O63 -2.6111 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<1> 0.0265 174 H174 5.6217 -1.5508 -8.7155 H 1 <1> 0.0265 175 H175 6.6366 -0.2204 -8.0485 H 1 <1> 0.0265 176 H176 8.6865 -1.4586 -8.6976 H 1 <1> 0.0265 177 H177 7.6717 -2.7891 -9.3646 H 1 <1> 0.0265 178 H178 6.6400 -1.1993 -10.9662 H 1 <1> 0.0265 179 H179 7.6548 0.1312 -10.2992 H 1 <1> 0.0265 180 H180 9.7049 -1.1070 -10.9483 H 1 <1> 0.0265 181 H181 8.6901 -2.4375 -11.6153 H 1 <1> 0.0265 182 H182 7.6584 -0.8476 -13.2169 H 1 <1> 0.0263 183 H183 8.6733 0.4828 -12.5499 H 1 <1> 0.0263 184 H184 9.6594 -0.4560 -14.6101 H 1 <1> 0.0230 185 H185 10.7228 -0.7545 -13.2002 H 1 <1> 0.0230 186 H186 9.7079 -2.0850 -13.8672 H 1 <1> 0.0230 187 H187 -0.7143 -3.4762 3.1124 H 1 <1> 0.0289 188 H188 -0.3355 -2.8885 1.4523 H 1 <1> 0.0289 189 H189 1.1910 -4.9367 1.2169 H 1 <1> 0.0266 190 H190 0.4490 -5.5479 2.7403 H 1 <1> 0.0266 191 H191 -1.7774 -5.4968 1.7309 H 1 <1> 0.0265 192 H192 -1.1210 -4.7321 0.2378 H 1 <1> 0.0265 193 H193 0.2862 -6.7370 -0.1680 H 1 <1> 0.0265 194 H194 -0.3765 -7.5019 1.3222 H 1 <1> 0.0265 195 H195 -2.6623 -7.3896 0.3635 H 1 <1> 0.0265 196 H196 -1.9996 -6.6248 -1.1268 H 1 <1> 0.0265 197 H197 -0.5963 -8.6308 -1.5321 H 1 <1> 0.0265 198 H198 -1.2591 -9.3955 -0.0419 H 1 <1> 0.0265 199 H199 -3.5448 -9.2833 -1.0009 H 1 <1> 0.0265 200 H200 -2.8820 -8.5185 -2.4911 H 1 <1> 0.0265 201 H201 -1.4788 -10.5243 -2.8965 H 1 <1> 0.0265 202 H202 -2.1415 -11.2891 -1.4062 H 1 <1> 0.0265 203 H203 -4.4274 -11.1770 -2.3651 H 1 <1> 0.0265 204 H204 -3.7647 -10.4122 -3.8554 H 1 <1> 0.0265 205 H205 -2.3614 -12.4180 -4.2607 H 1 <1> 0.0263 206 H206 -3.0241 -13.1828 -2.7705 H 1 <1> 0.0263 207 H207 -4.1936 -13.9862 -4.7917 H 1 <1> 0.0230 208 H208 -5.3092 -13.0720 -3.7299 H 1 <1> 0.0230 209 H209 -4.6464 -12.3072 -5.2201 H 1 <1> 0.0230 210 H210 -1.5548 -5.1611 7.3426 H 1 <1> 0.0586 211 H211 -2.7172 -4.3281 8.4379 H 1 <1> 0.0586 212 H212 -5.0514 -4.4031 7.8616 H 1 <1> 0.1793 213 H213 -7.4062 -3.4601 6.9416 H 1 <1> 0.0374 214 H214 -6.4832 -2.1206 7.7154 H 1 <1> 0.0374 215 H215 -6.5347 -0.8531 5.5829 H 1 <1> 0.0271 216 H216 -7.4576 -2.1925 4.8091 H 1 <1> 0.0271 217 H217 -9.2838 -1.8887 6.4611 H 1 <1> 0.0265 218 H218 -8.3609 -0.5492 7.2350 H 1 <1> 0.0265 219 H219 -8.4122 0.7183 5.1024 H 1 <1> 0.0265 220 H220 -9.3352 -0.6212 4.3286 H 1 <1> 0.0265 221 H221 -11.1616 -0.3172 5.9806 H 1 <1> 0.0265 222 H222 -10.2386 1.0223 6.7545 H 1 <1> 0.0265 223 H223 -10.2899 2.2898 4.6221 H 1 <1> 0.0265 224 H224 -11.2129 0.9504 3.8481 H 1 <1> 0.0265 225 H225 -13.0393 1.2543 5.5002 H 1 <1> 0.0265 226 H226 -12.1163 2.5938 6.2741 H 1 <1> 0.0265 227 H227 -12.1676 3.8613 4.1415 H 1 <1> 0.0265 228 H228 -13.0906 2.5218 3.3677 H 1 <1> 0.0265 229 H229 -14.9170 2.8258 5.0197 H 1 <1> 0.0265 230 H230 -13.9940 4.1653 5.7936 H 1 <1> 0.0265 231 H231 -14.0454 5.4328 3.6612 H 1 <1> 0.0265 232 H232 -14.9682 4.0934 2.8872 H 1 <1> 0.0265 233 H233 -16.7946 4.3972 4.5392 H 1 <1> 0.0265 234 H234 -15.8718 5.7366 5.3132 H 1 <1> 0.0265 235 H235 -15.9230 7.0042 3.1807 H 1 <1> 0.0263 236 H236 -16.8460 5.6648 2.4067 H 1 <1> 0.0263 237 H237 -18.3462 7.4796 3.1514 H 1 <1> 0.0230 238 H238 -18.6726 5.9696 4.0576 H 1 <1> 0.0230 239 H239 -17.7496 7.3090 4.8315 H 1 <1> 0.0230 240 H240 -1.0359 -0.5686 12.1040 H 1 <1> 0.0584 241 H241 -2.1413 0.0751 10.8357 H 1 <1> 0.0584 242 H242 -3.2044 -1.3386 12.3238 H 1 <1> 0.2095 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 99 1 5 4 5 1 6 5 100 1 7 5 6 1 8 6 7 1 9 7 101 1 10 7 8 1 11 8 102 1 12 8 9 1 13 9 103 1 14 9 4 1 15 9 10 1 16 10 11 1 17 11 12 2 18 11 13 1 19 13 14 1 20 14 15 1 21 15 16 2 22 15 17 1 23 17 18 1 24 18 19 1 25 19 20 1 26 20 21 1 27 21 22 1 28 22 23 1 29 23 24 1 30 24 25 1 31 25 26 1 32 26 27 1 33 27 28 1 34 28 29 1 35 13 30 1 36 30 31 1 37 31 32 1 38 32 33 1 39 33 34 1 40 34 35 1 41 35 36 1 42 36 37 1 43 37 38 1 44 38 39 1 45 39 40 1 46 8 41 1 47 41 42 1 48 42 43 2 49 42 44 1 50 44 45 1 51 45 46 1 52 46 47 1 53 47 48 2 54 47 49 1 55 49 50 1 56 50 51 1 57 51 52 1 58 52 53 1 59 53 54 1 60 54 55 1 61 55 56 1 62 56 57 1 63 57 58 1 64 58 59 1 65 59 60 1 66 60 61 1 67 45 62 1 68 62 63 1 69 63 64 1 70 64 65 1 71 65 66 1 72 66 67 1 73 67 68 1 74 68 69 1 75 69 70 1 76 70 71 1 77 71 72 1 78 7 73 1 79 73 74 1 80 74 75 1 81 75 104 1 82 75 76 1 83 76 77 1 84 77 78 2 85 77 79 1 86 79 80 1 87 80 81 1 88 81 82 1 89 82 83 1 90 83 84 1 91 84 85 1 92 85 86 1 93 86 87 1 94 87 88 1 95 88 89 1 96 89 90 1 97 90 91 1 98 75 92 1 99 92 93 1 100 92 94 1 101 5 95 1 102 95 96 1 103 1 97 1 104 1 98 1 105 13 105 1 106 17 106 1 107 17 107 1 108 18 108 1 109 18 109 1 110 19 110 1 111 19 111 1 112 20 112 1 113 20 113 1 114 21 114 1 115 21 115 1 116 22 116 1 117 22 117 1 118 23 118 1 119 23 119 1 120 24 120 1 121 24 121 1 122 25 122 1 123 25 123 1 124 26 124 1 125 26 125 1 126 27 126 1 127 27 127 1 128 28 128 1 129 28 129 1 130 29 130 1 131 29 131 1 132 29 132 1 133 30 133 1 134 30 134 1 135 31 135 1 136 31 136 1 137 32 137 1 138 32 138 1 139 33 139 1 140 33 140 1 141 34 141 1 142 34 142 1 143 35 143 1 144 35 144 1 145 36 145 1 146 36 146 1 147 37 147 1 148 37 148 1 149 38 149 1 150 38 150 1 151 39 151 1 152 39 152 1 153 40 153 1 154 40 154 1 155 40 155 1 156 41 156 1 157 44 157 1 158 44 158 1 159 45 159 1 160 49 160 1 161 49 161 1 162 50 162 1 163 50 163 1 164 51 164 1 165 51 165 1 166 52 166 1 167 52 167 1 168 53 168 1 169 53 169 1 170 54 170 1 171 54 171 1 172 55 172 1 173 55 173 1 174 56 174 1 175 56 175 1 176 57 176 1 177 57 177 1 178 58 178 1 179 58 179 1 180 59 180 1 181 59 181 1 182 60 182 1 183 60 183 1 184 61 184 1 185 61 185 1 186 61 186 1 187 62 187 1 188 62 188 1 189 63 189 1 190 63 190 1 191 64 191 1 192 64 192 1 193 65 193 1 194 65 194 1 195 66 195 1 196 66 196 1 197 67 197 1 198 67 198 1 199 68 199 1 200 68 200 1 201 69 201 1 202 69 202 1 203 70 203 1 204 70 204 1 205 71 205 1 206 71 206 1 207 72 207 1 208 72 208 1 209 72 209 1 210 74 210 1 211 74 211 1 212 76 212 1 213 79 213 1 214 79 214 1 215 80 215 1 216 80 216 1 217 81 217 1 218 81 218 1 219 82 219 1 220 82 220 1 221 83 221 1 222 83 222 1 223 84 223 1 224 84 224 1 225 85 225 1 226 85 226 1 227 86 227 1 228 86 228 1 229 87 229 1 230 87 230 1 231 88 231 1 232 88 232 1 233 89 233 1 234 89 234 1 235 90 235 1 236 90 236 1 237 91 237 1 238 91 238 1 239 91 239 1 240 95 240 1 241 95 241 1 242 96 242 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 20 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:41 2004 @MOLECULE 20 19 1 35 34 1 0 0 SMALL GASTEIGER @ATOM 1 N1 3.8652 -1.6200 1.4127 N.4 1 <1> 0.2267 2 C2 2.4770 -1.1825 1.6187 C.3 1 <1> -0.0047 3 C3 2.0829 -0.2022 0.5149 C.3 1 <1> 0.1229 4 O4 2.1673 -0.8548 -0.7547 O.3 1 <1> -0.3838 5 C5 0.6506 0.2771 0.7469 C.3 1 <1> 0.1142 6 O6 0.6269 1.1951 1.8431 O.3 1 <1> -0.3864 7 C7 0.1364 0.9738 -0.5120 C.3 1 <1> 0.1094 8 O8 1.1174 1.9051 -0.9759 O.3 1 <1> -0.3866 9 C9 -1.1592 1.7170 -0.1897 C.3 1 <1> 0.0838 10 O10 -0.9308 2.6272 0.8893 O.3 1 <1> -0.3891 11 C11 -2.2370 0.7111 0.2119 C.3 1 <1> -0.0205 12 C12 -3.6169 1.3020 -0.0736 C.3 1 <1> -0.0143 13 C13 -4.6691 0.2343 0.1081 C.2 1 <1> 0.0435 14 O14 -4.3460 -0.8852 0.4696 O.co2 1 <1> -0.5464 15 O15 -5.9384 0.5122 -0.1243 O.co2 1 <1> -0.5464 16 C16 4.3070 -2.4100 2.5710 C.3 1 <1> -0.0448 17 H17 2.7577 0.6511 0.5297 H 1 <1> 0.0674 18 H18 0.0151 -0.5761 0.9746 H 1 <1> 0.0648 19 H19 -0.0536 0.2321 -1.2850 H 1 <1> 0.0646 20 H20 -1.4880 2.2699 -1.0672 H 1 <1> 0.0620 21 H21 3.9238 -2.1930 0.5855 H 1 <1> 0.2012 22 H22 4.4663 -0.8165 1.3175 H 1 <1> 0.2012 23 H23 1.8028 -2.0508 1.5811 H 1 <1> 0.0840 24 H24 2.3853 -0.6783 2.5920 H 1 <1> 0.0840 25 H25 3.0598 -1.1499 -0.8921 H 1 <1> 0.2101 26 H26 0.9477 0.7554 2.6217 H 1 <1> 0.2100 27 H27 1.9195 1.4363 -1.1742 H 1 <1> 0.2100 28 H28 -1.7399 3.0853 1.0840 H 1 <1> 0.2099 29 H29 -2.1188 -0.2146 -0.3703 H 1 <1> 0.0293 30 H30 -2.1596 0.4907 1.2868 H 1 <1> 0.0293 31 H31 -3.8216 2.1262 0.6255 H 1 <1> 0.0309 32 H32 -3.6581 1.6698 -1.1094 H 1 <1> 0.0309 33 H33 5.3459 -2.7332 2.4088 H 1 <1> 0.0777 34 H34 4.2609 -1.7967 3.4829 H 1 <1> 0.0777 35 H35 3.6690 -3.2988 2.6842 H 1 <1> 0.0777 @BOND 1 1 2 1 2 2 3 1 3 3 17 1 4 3 4 1 5 3 5 1 6 5 18 1 7 5 6 1 8 5 7 1 9 7 19 1 10 7 8 1 11 7 9 1 12 9 20 1 13 9 10 1 14 9 11 1 15 11 12 1 16 12 13 1 17 13 14 1 18 13 15 1 19 1 16 1 20 1 21 1 21 1 22 1 22 2 23 1 23 2 24 1 24 4 25 1 25 6 26 1 26 8 27 1 27 10 28 1 28 11 29 1 29 11 30 1 30 12 31 1 31 12 32 1 32 16 33 1 33 16 34 1 34 16 35 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 28 31 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:41 2004 @MOLECULE 28 31 1 47 50 1 0 0 SMALL GASTEIGER @ATOM 1 F1 3.1434 3.4328 2.6988 F 1 <1> -0.2337 2 C2 2.1056 2.8151 2.0956 C.ar 1 <1> 0.1257 3 C3 2.3428 1.8172 1.1427 C.ar 1 <1> 0.0721 4 C4 1.2666 1.1766 0.5172 C.ar 1 <1> -0.0121 5 C5 -0.0469 1.5339 0.8444 C.ar 1 <1> 0.0715 6 C6 -0.2841 2.5318 1.7972 C.ar 1 <1> 0.0515 7 C7 0.7921 3.1724 2.4228 C.ar 1 <1> -0.0194 8 C8 -1.6883 2.8775 2.1123 C.2 1 <1> 0.1728 9 C9 -2.7453 2.1353 1.3897 C.2 1 <1> 0.0622 10 C10 -2.4157 1.1953 0.4934 C.2 1 <1> 0.0333 11 N11 -1.1251 0.8782 0.2044 N.pl3 1 <1> -0.2599 12 C12 -0.8555 -0.1266 -0.7547 C.ar 1 <1> 0.0485 13 C13 -0.6631 0.2207 -2.0972 C.ar 1 <1> -0.0465 14 C14 -0.3963 -0.7735 -3.0461 C.ar 1 <1> -0.0505 15 C15 -0.3219 -2.1150 -2.6525 C.ar 1 <1> 0.0237 16 C16 -0.5144 -2.4623 -1.3100 C.ar 1 <1> -0.0505 17 C17 -0.7811 -1.4681 -0.3611 C.ar 1 <1> -0.0465 18 N18 -0.0548 -3.1106 -3.6028 N.pl3 1 <1> -0.3485 19 C19 -4.1702 2.4321 1.6577 C.2 1 <1> 0.0829 20 O20 -4.4721 3.3029 2.4571 O.co2 1 <1> -0.5387 21 O21 -5.1146 1.7546 1.0320 O.co2 1 <1> -0.5387 22 O22 -1.9649 3.7447 2.9396 O.2 1 <1> -0.3403 23 N23 3.6704 1.4560 0.8120 N.pl3 1 <1> -0.3051 24 C24 4.3790 0.3515 1.4743 C.3 1 <1> 0.0637 25 C25 5.0774 -0.5944 0.4797 C.3 1 <1> -0.0140 26 N26 5.9220 0.1677 -0.4514 N.4 1 <1> 0.2297 27 C27 5.1453 1.1781 -1.1840 C.3 1 <1> -0.0140 28 C28 4.4478 2.1563 -0.2206 C.3 1 <1> 0.0637 29 H29 1.4503 0.4039 -0.2205 H 1 <1> 0.0624 30 H30 0.6084 3.9451 3.1606 H 1 <1> 0.0612 31 H31 -3.2130 0.6641 -0.0243 H 1 <1> 0.0785 32 H32 -0.7207 1.2594 -2.4020 H 1 <1> 0.0558 33 H33 -0.2473 -0.5046 -4.0856 H 1 <1> 0.0555 34 H34 -0.4569 -3.5010 -1.0052 H 1 <1> 0.0555 35 H35 -0.9300 -1.7370 0.6784 H 1 <1> 0.0558 36 H36 0.0868 -2.8551 -4.5905 H 1 <1> 0.1659 37 H37 -0.0002 -4.0976 -3.3132 H 1 <1> 0.1659 38 H38 5.1462 0.7688 2.1430 H 1 <1> 0.0561 39 H39 3.6561 -0.2396 2.0556 H 1 <1> 0.0561 40 H40 5.7131 -1.3034 1.0303 H 1 <1> 0.0833 41 H41 4.3206 -1.1421 -0.1009 H 1 <1> 0.0833 42 H42 6.6471 0.6390 0.0663 H 1 <1> 0.2015 43 H43 6.3329 -0.4636 -1.1212 H 1 <1> 0.2015 44 H44 5.8189 1.7536 -1.8359 H 1 <1> 0.0833 45 H45 4.3749 0.6777 -1.7889 H 1 <1> 0.0833 46 H46 5.2080 2.7733 0.2806 H 1 <1> 0.0561 47 H47 3.7610 2.7980 -0.7920 H 1 <1> 0.0561 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 12 ar 20 15 18 1 21 9 19 1 22 19 20 1 23 19 21 1 24 8 22 2 25 3 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 23 1 32 4 29 1 33 7 30 1 34 10 31 1 35 13 32 1 36 14 33 1 37 16 34 1 38 17 35 1 39 18 36 1 40 18 37 1 41 24 38 1 42 24 39 1 43 25 40 1 44 25 41 1 45 26 42 1 46 26 43 1 47 27 44 1 48 27 45 1 49 28 46 1 50 28 47 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 24 27 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:41 2004 @MOLECULE 24 27 1 41 44 1 0 0 SMALL GASTEIGER @ATOM 1 F1 3.0555 1.9902 -1.1083 F 1 <1> -0.2284 2 C2 1.8302 1.5905 -0.7063 C.ar 1 <1> 0.1483 3 C3 1.6908 0.6017 0.2749 C.ar 1 <1> 0.1473 4 N4 0.4736 0.2067 0.6722 N.ar 1 <1> -0.2488 5 C5 -0.6461 0.7321 0.1564 C.ar 1 <1> 0.1384 6 C6 -0.5797 1.7249 -0.8284 C.ar 1 <1> 0.0724 7 C7 0.6783 2.1582 -1.2639 C.ar 1 <1> -0.0114 8 C8 -1.8486 2.2686 -1.3619 C.2 1 <1> 0.1763 9 C9 -3.1052 1.7163 -0.8083 C.2 1 <1> 0.0601 10 C10 -3.0641 0.7652 0.1347 C.2 1 <1> 0.0269 11 N11 -1.8976 0.2661 0.6242 N.pl3 1 <1> -0.2698 12 C12 -1.9376 -0.7772 1.6590 C.3 1 <1> 0.0479 13 C13 -0.8741 -0.7826 2.7026 C.3 1 <1> -0.0260 14 C14 -0.8850 -1.8316 1.6446 C.3 1 <1> -0.0260 15 C15 -4.4098 2.2156 -1.2974 C.2 1 <1> 0.0823 16 O16 -4.4490 3.0554 -2.1814 O.co2 1 <1> -0.5388 17 O17 -5.5309 1.7521 -0.7771 O.co2 1 <1> -0.5388 18 O18 -1.8584 3.1420 -2.2279 O.2 1 <1> -0.3397 19 N19 2.8428 0.0156 0.8508 N.pl3 1 <1> -0.2862 20 C20 3.5093 -1.1583 0.2688 C.3 1 <1> 0.0682 21 C21 5.0361 -0.9887 0.1615 C.3 1 <1> -0.0133 22 N22 5.6017 -0.5757 1.4541 N.4 1 <1> 0.2298 23 C23 4.9932 0.6719 1.9378 C.3 1 <1> -0.0133 24 C24 3.4658 0.5334 2.0775 C.3 1 <1> 0.0682 25 H25 0.7597 2.9256 -2.0252 H 1 <1> 0.0618 26 H26 -4.0033 0.3760 0.5251 H 1 <1> 0.0748 27 H27 -2.9763 -1.0387 1.9094 H 1 <1> 0.0577 28 H28 -0.0884 -0.0129 2.6940 H 1 <1> 0.0290 29 H29 -1.1194 -1.0565 3.7393 H 1 <1> 0.0290 30 H30 -0.1221 -1.8244 0.8523 H 1 <1> 0.0290 31 H31 -1.1531 -2.8679 1.8976 H 1 <1> 0.0290 32 H32 3.3080 -2.0346 0.9025 H 1 <1> 0.0570 33 H33 3.1140 -1.3287 -0.7434 H 1 <1> 0.0570 34 H34 5.4931 -1.9452 -0.1321 H 1 <1> 0.0834 35 H35 5.2691 -0.2165 -0.5864 H 1 <1> 0.0834 36 H36 5.4322 -1.2970 2.1375 H 1 <1> 0.2015 37 H37 6.5931 -0.4259 1.3512 H 1 <1> 0.2015 38 H38 5.4109 0.9229 2.9239 H 1 <1> 0.0834 39 H39 5.2047 1.4815 1.2238 H 1 <1> 0.0834 40 H40 3.2398 -0.1630 2.8984 H 1 <1> 0.0570 41 H41 3.0318 1.5208 2.2932 H 1 <1> 0.0570 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 1 15 13 14 1 16 14 12 1 17 9 15 1 18 15 16 1 19 15 17 1 20 8 18 2 21 3 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 19 1 28 7 25 1 29 10 26 1 30 12 27 1 31 13 28 1 32 13 29 1 33 14 30 1 34 14 31 1 35 20 32 1 36 20 33 1 37 21 34 1 38 21 35 1 39 22 36 1 40 22 37 1 41 23 38 1 42 23 39 1 43 24 40 1 44 24 41 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 29 32 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:41 2004 @MOLECULE 29 32 1 44 47 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -2.9485 -2.6565 -2.7844 F 1 <1> -0.2275 2 C2 -1.7972 -2.2036 -2.2440 C.ar 1 <1> 0.1500 3 C3 -1.8124 -1.1659 -1.3042 C.ar 1 <1> 0.1492 4 N4 -0.6684 -0.7181 -0.7692 N.ar 1 <1> -0.2449 5 C5 0.5216 -1.2351 -1.1043 C.ar 1 <1> 0.1507 6 C6 0.6096 -2.2748 -2.0378 C.ar 1 <1> 0.0760 7 C7 -0.5688 -2.7639 -2.6141 C.ar 1 <1> -0.0096 8 C8 1.9502 -2.8069 -2.3696 C.2 1 <1> 0.1779 9 C9 3.1088 -2.1935 -1.6827 C.2 1 <1> 0.0643 10 C10 2.9208 -1.2005 -0.8029 C.2 1 <1> 0.0406 11 N11 1.6885 -0.7122 -0.4985 N.pl3 1 <1> -0.2296 12 C12 1.5711 0.3387 0.4417 C.ar 1 <1> 0.1056 13 C13 2.1132 1.5974 0.1560 C.ar 1 <1> 0.1444 14 C14 1.9970 2.6372 1.0863 C.ar 1 <1> 0.0092 15 C15 1.3387 2.4182 2.3023 C.ar 1 <1> 0.1149 16 C16 0.7966 1.1594 2.5880 C.ar 1 <1> -0.0230 17 C17 0.9128 0.1197 1.6577 C.ar 1 <1> -0.0229 18 F18 1.2267 3.4208 3.1993 F 1 <1> -0.2290 19 F19 2.7480 1.8086 -1.0166 F 1 <1> -0.2263 20 C20 4.4779 -2.6779 -1.9681 C.2 1 <1> 0.0831 21 O21 4.6532 -3.5607 -2.7917 O.co2 1 <1> -0.5387 22 O22 5.5092 -2.1548 -1.3316 O.co2 1 <1> -0.5387 23 O23 2.0953 -3.7196 -3.1813 O.2 1 <1> -0.3394 24 N24 -3.0437 -0.5863 -0.9169 N.pl3 1 <1> -0.2902 25 C25 -3.7305 0.5319 -1.5793 C.3 1 <1> 0.0336 26 C26 -5.1442 0.6685 -0.9841 C.3 1 <1> 0.0120 27 C27 -4.9866 0.0629 0.4231 C.3 1 <1> -0.0023 28 C28 -3.8788 -0.9882 0.2242 C.3 1 <1> 0.0709 29 N29 -6.2371 -0.5388 0.9079 N.4 1 <1> 0.2222 30 H30 -0.5304 -3.5684 -3.3396 H 1 <1> 0.0626 31 H31 3.7904 -0.7667 -0.3115 H 1 <1> 0.0800 32 H32 2.4167 3.6118 0.8651 H 1 <1> 0.0692 33 H33 0.2869 0.9898 3.5295 H 1 <1> 0.0666 34 H34 0.4930 -0.8549 1.8789 H 1 <1> 0.0667 35 H35 -3.1772 1.4671 -1.4087 H 1 <1> 0.0519 36 H36 -3.8127 0.3363 -2.6586 H 1 <1> 0.0519 37 H37 -5.4515 1.7226 -0.9174 H 1 <1> 0.0340 38 H38 -5.8822 0.0989 -1.5679 H 1 <1> 0.0340 39 H39 -4.6755 0.8294 1.1481 H 1 <1> 0.0870 40 H40 -3.2508 -1.0477 1.1253 H 1 <1> 0.0573 41 H41 -4.3262 -1.9707 0.0133 H 1 <1> 0.0573 42 H42 -6.9278 0.1865 1.0217 H 1 <1> 0.1997 43 H43 -6.5761 -1.2127 0.2394 H 1 <1> 0.1997 44 H44 -6.0811 -0.9859 1.7977 H 1 <1> 0.1997 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 12 ar 20 15 18 1 21 13 19 1 22 9 20 1 23 20 21 1 24 20 22 1 25 8 23 2 26 3 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 24 1 32 27 29 1 33 7 30 1 34 10 31 1 35 14 32 1 36 16 33 1 37 17 34 1 38 25 35 1 39 25 36 1 40 26 37 1 41 26 38 1 42 27 39 1 43 28 40 1 44 28 41 1 45 29 42 1 46 29 43 1 47 29 44 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 30 33 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:41 2004 @MOLECULE 30 33 1 50 53 1 0 0 SMALL GASTEIGER @ATOM 1 F1 3.3090 3.9261 -3.0201 F 1 <1> -0.2337 2 C2 2.2712 3.3019 -2.4237 C.ar 1 <1> 0.1258 3 C3 2.5085 2.3114 -1.4631 C.ar 1 <1> 0.0721 4 C4 1.4322 1.6640 -0.8445 C.ar 1 <1> -0.0119 5 C5 0.1187 2.0071 -1.1865 C.ar 1 <1> 0.0727 6 C6 -0.1186 2.9976 -2.1470 C.ar 1 <1> 0.0517 7 C7 0.9577 3.6450 -2.7656 C.ar 1 <1> -0.0193 8 C8 -1.5228 3.3283 -2.4776 C.2 1 <1> 0.1728 9 C9 -2.5798 2.5800 -1.7613 C.2 1 <1> 0.0624 10 C10 -2.2501 1.6480 -0.8567 C.2 1 <1> 0.0346 11 N11 -0.9595 1.3447 -0.5534 N.pl3 1 <1> -0.2551 12 C12 -0.6898 0.3476 0.4137 C.ar 1 <1> 0.0611 13 C13 -0.5052 -0.9819 0.0158 C.ar 1 <1> -0.0351 14 C14 -0.2384 -1.9684 0.9727 C.ar 1 <1> -0.0487 15 C15 -0.1562 -1.6254 2.3275 C.ar 1 <1> 0.0231 16 C16 -0.3407 -0.2959 2.7255 C.ar 1 <1> -0.0487 17 C17 -0.6076 0.6906 1.7686 C.ar 1 <1> -0.0351 18 C18 0.1259 -2.6682 3.3391 C.2 1 <1> 0.1428 19 O19 0.1966 -2.3672 4.5296 O.2 1 <1> -0.3403 20 C20 0.3269 -4.1019 2.9097 C.3 1 <1> 0.0051 21 C21 -4.0048 2.8619 -2.0447 C.2 1 <1> 0.0829 22 O22 -4.3067 3.6881 -2.8901 O.co2 1 <1> -0.5387 23 O23 -4.9490 2.2193 -1.3830 O.co2 1 <1> -0.5387 24 O24 -1.7995 4.1884 -3.3122 O.2 1 <1> -0.3403 25 N25 3.8361 1.9646 -1.1175 N.pl3 1 <1> -0.3051 26 C26 4.5537 2.5944 0.0001 C.3 1 <1> 0.0637 27 C27 5.2516 1.5722 0.9164 C.3 1 <1> -0.0140 28 N28 6.0874 0.6568 0.1261 N.4 1 <1> 0.2297 29 C29 5.3018 -0.0454 -0.8989 C.3 1 <1> -0.0140 30 C30 4.6045 0.9465 -1.8483 C.3 1 <1> 0.0637 31 H31 1.6159 0.8971 -0.1007 H 1 <1> 0.0624 32 H32 0.7740 4.4119 -3.5093 H 1 <1> 0.0613 33 H33 -3.0474 1.1120 -0.3439 H 1 <1> 0.0788 34 H34 -0.5688 -1.2475 -1.0332 H 1 <1> 0.0625 35 H35 -0.0955 -2.9978 0.6646 H 1 <1> 0.0610 36 H36 -0.2769 -0.0303 3.7745 H 1 <1> 0.0610 37 H37 -0.7506 1.7200 2.0767 H 1 <1> 0.0625 38 H38 0.5236 -4.7180 3.7995 H 1 <1> 0.0349 39 H39 -0.5792 -4.4742 2.4094 H 1 <1> 0.0349 40 H40 1.1874 -4.1722 2.2281 H 1 <1> 0.0349 41 H41 5.3223 3.2697 -0.4037 H 1 <1> 0.0561 42 H42 3.8368 3.1640 0.6097 H 1 <1> 0.0561 43 H43 5.8938 2.1010 1.6360 H 1 <1> 0.0833 44 H44 4.4945 0.9815 1.4529 H 1 <1> 0.0833 45 H45 6.8129 1.1828 -0.3354 H 1 <1> 0.2015 46 H46 6.4979 -0.0312 0.7377 H 1 <1> 0.2015 47 H47 5.9690 -0.6857 -1.4945 H 1 <1> 0.0833 48 H48 4.5307 -0.6591 -0.4103 H 1 <1> 0.0833 49 H49 5.3642 1.4596 -2.4561 H 1 <1> 0.0561 50 H50 3.9115 0.3954 -2.5010 H 1 <1> 0.0561 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 12 ar 20 15 18 1 21 18 19 2 22 18 20 1 23 9 21 1 24 21 22 1 25 21 23 1 26 8 24 2 27 3 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 29 1 32 29 30 1 33 30 25 1 34 4 31 1 35 7 32 1 36 10 33 1 37 13 34 1 38 14 35 1 39 16 36 1 40 17 37 1 41 20 38 1 42 20 39 1 43 20 40 1 44 26 41 1 45 26 42 1 46 27 43 1 47 27 44 1 48 28 45 1 49 28 46 1 50 29 47 1 51 29 48 1 52 30 49 1 53 30 50 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 34 38 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:41 2004 @MOLECULE 34 38 1 57 61 1 0 0 SMALL GASTEIGER @ATOM 1 F1 1.5702 2.3619 2.6434 F 1 <1> -0.2346 2 C2 2.4984 1.6919 1.9279 C.ar 1 <1> 0.1240 3 C3 2.1917 1.2289 0.6427 C.ar 1 <1> 0.0700 4 C4 3.1543 0.5341 -0.0993 C.ar 1 <1> -0.0153 5 C5 4.4237 0.3024 0.4437 C.ar 1 <1> 0.0614 6 C6 4.7305 0.7654 1.7289 C.ar 1 <1> 0.0482 7 C7 3.7678 1.4601 2.4709 C.ar 1 <1> -0.0211 8 C8 6.0845 0.4979 2.2632 C.2 1 <1> 0.1712 9 C9 7.0205 -0.2456 1.3907 C.2 1 <1> 0.0583 10 C10 6.6314 -0.6473 0.1730 C.2 1 <1> 0.0216 11 N11 5.3870 -0.4012 -0.3174 N.pl3 1 <1> -0.2897 12 C12 5.0359 -0.8752 -1.6638 C.3 1 <1> 0.0435 13 C13 4.1208 -0.0417 -2.4932 C.3 1 <1> -0.0267 14 C14 3.6386 -1.3274 -1.9149 C.3 1 <1> -0.0267 15 C15 8.3901 -0.5462 1.8643 C.2 1 <1> 0.0821 16 O16 8.7343 -0.2133 2.9864 O.co2 1 <1> -0.5388 17 O17 9.2392 -1.1743 1.0726 O.co2 1 <1> -0.5388 18 O18 6.4176 0.8775 3.3848 O.2 1 <1> -0.3406 19 N19 0.9087 1.4632 0.0939 N.pl3 1 <1> -0.3136 20 C20 0.5092 2.6072 -0.7382 C.3 1 <1> 0.0257 21 C21 -0.8905 2.3334 -1.3192 C.3 1 <1> -0.0088 22 C22 -1.5060 1.3625 -0.2945 C.3 1 <1> 0.0628 23 C23 -0.2775 0.6086 0.2476 C.3 1 <1> 0.0465 24 N24 -2.4821 0.4538 -0.9129 N.am 1 <1> -0.2651 25 C25 -3.7433 0.4455 -0.4907 C.2 1 <1> 0.3347 26 O26 -4.0987 1.2175 0.3845 O.2 1 <1> -0.2946 27 O27 -4.6302 -0.4173 -1.0307 O.3 1 <1> -0.2989 28 C28 -5.9847 -0.3600 -0.5760 C.3 1 <1> 0.0773 29 C29 -6.7930 -1.4331 -1.2654 C.ar 1 <1> -0.0237 30 C30 -7.3999 -1.1685 -2.4989 C.ar 1 <1> -0.0566 31 C31 -8.1493 -2.1635 -3.1381 C.ar 1 <1> -0.0614 32 C32 -8.2916 -3.4231 -2.5437 C.ar 1 <1> -0.0617 33 C33 -7.6847 -3.6876 -1.3101 C.ar 1 <1> -0.0614 34 C34 -6.9353 -2.6926 -0.6710 C.ar 1 <1> -0.0566 35 H35 2.9167 0.1755 -1.0943 H 1 <1> 0.0614 36 H36 4.0053 1.8186 3.4660 H 1 <1> 0.0604 37 H37 7.3399 -1.1926 -0.4488 H 1 <1> 0.0736 38 H38 5.8797 -1.4132 -2.1204 H 1 <1> 0.0569 39 H39 3.7314 0.9088 -2.0999 H 1 <1> 0.0289 40 H40 4.2789 0.0383 -3.5788 H 1 <1> 0.0289 41 H41 2.9115 -1.3231 -1.0896 H 1 <1> 0.0289 42 H42 3.4590 -2.1937 -2.5685 H 1 <1> 0.0289 43 H43 0.4720 3.5214 -0.1277 H 1 <1> 0.0508 44 H44 1.2222 2.7375 -1.5656 H 1 <1> 0.0508 45 H45 -1.4865 3.2558 -1.3819 H 1 <1> 0.0307 46 H46 -0.8281 1.8592 -2.3097 H 1 <1> 0.0307 47 H47 -2.0164 1.9121 0.5101 H 1 <1> 0.0577 48 H48 -0.4182 0.3781 1.3139 H 1 <1> 0.0531 49 H49 -0.1262 -0.3212 -0.3203 H 1 <1> 0.0531 50 H50 -2.1979 -0.1581 -1.6510 H 1 <1> 0.1857 51 H51 -6.0210 -0.5296 0.5102 H 1 <1> 0.0587 52 H52 -6.4178 0.6220 -0.8170 H 1 <1> 0.0587 53 H53 -7.2896 -0.1933 -2.9591 H 1 <1> 0.0621 54 H54 -8.6193 -1.9586 -4.0932 H 1 <1> 0.0618 55 H55 -8.8717 -4.1936 -3.0386 H 1 <1> 0.0618 56 H56 -7.7950 -4.6628 -0.8498 H 1 <1> 0.0618 57 H57 -6.4653 -2.8974 0.2841 H 1 <1> 0.0621 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 1 15 13 14 1 16 14 12 1 17 9 15 1 18 15 16 1 19 15 17 1 20 8 18 2 21 3 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 19 1 27 22 24 1 28 24 25 1 29 25 26 2 30 25 27 1 31 27 28 1 32 28 29 1 33 29 30 ar 34 30 31 ar 35 31 32 ar 36 32 33 ar 37 33 34 ar 38 34 29 ar 39 4 35 1 40 7 36 1 41 10 37 1 42 12 38 1 43 13 39 1 44 13 40 1 45 14 41 1 46 14 42 1 47 20 43 1 48 20 44 1 49 21 45 1 50 21 46 1 51 22 47 1 52 23 48 1 53 23 49 1 54 24 50 1 55 28 51 1 56 28 52 1 57 30 53 1 58 31 54 1 59 32 55 1 60 33 56 1 61 34 57 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 21 23 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:41 2004 @MOLECULE 21 23 1 40 42 1 0 0 SMALL GASTEIGER @ATOM 1 S1 4.4048 1.1322 0.3724 S.o2 1 <1> 0.0261 2 O2 5.4271 1.2477 1.3655 O.2 1 <1> -0.1993 3 O3 4.9227 0.4400 -0.7667 O.2 1 <1> -0.1993 4 N4 3.0503 0.2407 1.0306 N.am 1 <1> -0.1821 5 C5 1.9862 -0.1549 0.1860 C.ar 1 <1> 0.1126 6 C6 0.7178 0.4162 0.3438 C.ar 1 <1> -0.0101 7 C7 -0.3351 0.0248 -0.4919 C.ar 1 <1> -0.0313 8 C8 -0.1195 -0.9378 -1.4853 C.ar 1 <1> -0.0554 9 C9 1.1489 -1.5090 -1.6431 C.ar 1 <1> -0.0326 10 C10 2.2017 -1.1175 -0.8075 C.ar 1 <1> 0.0892 11 O11 3.4429 -1.6765 -0.9619 O.3 1 <1> -0.3758 12 C12 -1.7204 0.6113 -0.3613 C.3 1 <1> 0.0397 13 C13 -1.9494 1.3546 0.9679 C.3 1 <1> -0.0391 14 C14 -0.7549 2.2752 1.2800 C.3 1 <1> -0.0480 15 C15 0.5366 1.4498 1.4296 C.3 1 <1> -0.0248 16 C16 -2.7537 -0.4780 -0.5222 C.2 1 <1> 0.0934 17 N17 -2.8852 -1.4856 0.3202 N.2 1 <1> -0.2996 18 C18 -3.9815 -2.3504 -0.1394 C.3 1 <1> 0.0435 19 C19 -4.6848 -1.5026 -1.2156 C.3 1 <1> 0.0379 20 N20 -3.6435 -0.5204 -1.5499 N.pl3 1 <1> -0.3185 21 C21 3.8560 2.7841 -0.1236 C.3 1 <1> 0.0795 22 H22 3.0283 0.0109 2.0036 H 1 <1> 0.2318 23 H23 -0.9347 -1.2409 -2.1323 H 1 <1> 0.0621 24 H24 1.3158 -2.2544 -2.4123 H 1 <1> 0.0641 25 H25 3.4130 -2.3042 -1.6743 H 1 <1> 0.1933 26 H26 -1.8636 1.3301 -1.1815 H 1 <1> 0.0427 27 H27 -2.8582 1.9699 0.8948 H 1 <1> 0.0275 28 H28 -2.0548 0.6257 1.7849 H 1 <1> 0.0275 29 H29 -0.6193 2.9942 0.4587 H 1 <1> 0.0269 30 H30 -0.9398 2.8123 2.2219 H 1 <1> 0.0269 31 H31 1.3995 2.1310 1.3948 H 1 <1> 0.0314 32 H32 0.5123 0.9242 2.3956 H 1 <1> 0.0314 33 H33 -3.5966 -3.2826 -0.5784 H 1 <1> 0.0476 34 H34 -4.6775 -2.5813 0.6804 H 1 <1> 0.0476 35 H35 -4.9514 -2.1042 -2.0970 H 1 <1> 0.0522 36 H36 -5.5802 -1.0023 -0.8182 H 1 <1> 0.0522 37 H37 -3.5959 0.0391 -2.4134 H 1 <1> 0.1732 38 H38 3.4594 3.3094 0.7578 H 1 <1> 0.0519 39 H39 4.7042 3.3551 -0.5292 H 1 <1> 0.0519 40 H40 3.0617 2.7040 -0.8803 H 1 <1> 0.0519 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 5 ar 11 10 11 1 12 7 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 6 1 17 12 16 1 18 16 17 2 19 17 18 1 20 18 19 1 21 19 20 1 22 20 16 1 23 1 21 1 24 4 22 1 25 8 23 1 26 9 24 1 27 11 25 1 28 12 26 1 29 13 27 1 30 13 28 1 31 14 29 1 32 14 30 1 33 15 31 1 34 15 32 1 35 18 33 1 36 18 34 1 37 19 35 1 38 19 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 21 40 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 19 18 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:41 2004 @MOLECULE 19 18 1 30 29 1 0 0 SMALL GASTEIGER @ATOM 1 S1 4.5131 2.2310 -1.6770 S.3 1 <1> -0.1756 2 C2 2.8699 1.5242 -2.0127 C.3 1 <1> 0.0193 3 C3 2.4600 0.6157 -0.8545 C.3 1 <1> 0.0923 4 O4 2.5339 1.3455 0.3730 O.3 1 <1> -0.3883 5 C5 1.0282 0.1281 -1.0718 C.3 1 <1> 0.1100 6 O6 1.0038 -0.8152 -2.1463 O.3 1 <1> -0.3866 7 C7 0.5186 -0.5402 0.2044 C.3 1 <1> 0.1092 8 O8 1.4817 -1.4938 0.6603 O.3 1 <1> -0.3866 9 C9 -0.8032 -1.2498 -0.0853 C.3 1 <1> 0.0838 10 O10 -0.6144 -2.1977 -1.1393 O.3 1 <1> -0.3891 11 C11 -1.8517 -0.2214 -0.5070 C.3 1 <1> -0.0205 12 C12 -3.2489 -0.8051 -0.3020 C.3 1 <1> -0.0143 13 C13 -4.2836 0.2650 -0.5556 C.2 1 <1> 0.0435 14 O14 -3.9345 1.3805 -0.9054 O.co2 1 <1> -0.5464 15 O15 -5.5659 -0.0063 -0.3988 O.co2 1 <1> -0.5464 16 H16 3.1313 -0.2393 -0.8091 H 1 <1> 0.0628 17 H17 0.3903 0.9745 -1.3176 H 1 <1> 0.0646 18 H18 0.3642 0.2149 0.9723 H 1 <1> 0.0646 19 H19 -1.1415 -1.7663 0.8106 H 1 <1> 0.0620 20 H20 4.7764 2.8286 -2.4448 H 1 <1> 0.1017 21 H21 2.1295 2.3317 -2.1110 H 1 <1> 0.0400 22 H22 2.9014 0.9296 -2.9376 H 1 <1> 0.0400 23 H23 3.4262 1.6453 0.5014 H 1 <1> 0.2099 24 H24 1.3217 -0.3930 -2.9358 H 1 <1> 0.2100 25 H25 2.3003 -1.0458 0.8383 H 1 <1> 0.2100 26 H26 -1.4397 -2.6347 -1.3138 H 1 <1> 0.2099 27 H27 -1.7516 0.6863 0.1062 H 1 <1> 0.0293 28 H28 -1.7227 0.0283 -1.5705 H 1 <1> 0.0293 29 H29 -3.4139 -1.6339 -1.0061 H 1 <1> 0.0309 30 H30 -3.3549 -1.1648 0.7321 H 1 <1> 0.0309 @BOND 1 1 2 1 2 2 3 1 3 3 16 1 4 3 4 1 5 3 5 1 6 5 17 1 7 5 6 1 8 5 7 1 9 7 18 1 10 7 8 1 11 7 9 1 12 9 19 1 13 9 10 1 14 9 11 1 15 11 12 1 16 12 13 1 17 13 14 1 18 13 15 1 19 1 20 1 20 2 21 1 21 2 22 1 22 4 23 1 23 6 24 1 24 8 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 12 29 1 29 12 30 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 28 32 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:41 2004 @MOLECULE 28 32 1 44 48 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -2.8560 -2.6713 2.8048 F 1 <1> -0.2304 2 C2 -1.7446 -2.1723 2.2233 C.ar 1 <1> 0.1339 3 C3 -1.8485 -1.1315 1.2927 C.ar 1 <1> 0.1027 4 C4 -0.6958 -0.6140 0.6897 C.ar 1 <1> 0.1126 5 C5 0.5607 -1.1372 1.0174 C.ar 1 <1> 0.1037 6 C6 0.6646 -2.1780 1.9480 C.ar 1 <1> 0.0597 7 C7 -0.4880 -2.6955 2.5510 C.ar 1 <1> -0.0134 8 C8 2.0165 -2.6942 2.2582 C.2 1 <1> 0.1754 9 C9 3.1704 -2.0782 1.5658 C.2 1 <1> 0.0633 10 C10 2.9655 -1.0849 0.6900 C.2 1 <1> 0.0359 11 N11 1.7229 -0.6110 0.4054 N.pl3 1 <1> -0.2481 12 C12 1.5973 0.4409 -0.5327 C.ar 1 <1> 0.0894 13 C13 0.3305 0.9484 -0.8450 C.ar 1 <1> 0.0858 14 C14 0.2025 1.9891 -1.7727 C.ar 1 <1> -0.0352 15 C15 1.3413 2.5222 -2.3882 C.ar 1 <1> -0.0601 16 C16 2.6082 2.0146 -2.0759 C.ar 1 <1> -0.0596 17 C17 2.7362 0.9740 -1.1482 C.ar 1 <1> -0.0309 18 O18 -0.8059 0.4216 -0.2354 O.3 1 <1> -0.3357 19 C19 4.5439 -2.5568 1.8395 C.2 1 <1> 0.0830 20 O20 4.7251 -3.4770 2.6197 O.co2 1 <1> -0.5387 21 O21 5.5728 -1.9881 1.2393 O.co2 1 <1> -0.5387 22 O22 2.1762 -3.6073 3.0667 O.2 1 <1> -0.3395 23 N23 -3.1185 -0.6027 0.9616 N.pl3 1 <1> -0.3060 24 C24 -3.7762 0.5514 1.5911 C.3 1 <1> 0.0296 25 C25 -5.0172 0.9289 0.7609 C.3 1 <1> 0.0113 26 C26 -5.3910 -0.3984 0.0752 C.3 1 <1> -0.0030 27 C27 -4.0302 -1.1032 -0.0772 C.3 1 <1> 0.0670 28 N28 -6.0490 -0.1831 -1.2215 N.4 1 <1> 0.2222 29 H29 -0.4075 -3.5013 3.2716 H 1 <1> 0.0643 30 H30 3.8244 -0.6414 0.1884 H 1 <1> 0.0790 31 H31 -0.7784 2.3821 -2.0144 H 1 <1> 0.0637 32 H32 1.2422 3.3279 -3.1065 H 1 <1> 0.0616 33 H33 3.4900 2.4274 -2.5525 H 1 <1> 0.0616 34 H34 3.7171 0.5810 -0.9064 H 1 <1> 0.0642 35 H35 -4.0924 0.2930 2.6124 H 1 <1> 0.0511 36 H36 -3.0874 1.4086 1.6173 H 1 <1> 0.0511 37 H37 -5.8399 1.2752 1.4037 H 1 <1> 0.0339 38 H38 -4.7793 1.6966 0.0099 H 1 <1> 0.0339 39 H39 -6.0709 -0.9890 0.7067 H 1 <1> 0.0870 40 H40 -4.1534 -2.1893 0.0461 H 1 <1> 0.0565 41 H41 -3.6021 -0.8843 -1.0665 H 1 <1> 0.0565 42 H42 -6.9317 0.2790 -1.0689 H 1 <1> 0.1997 43 H43 -5.4711 0.3985 -1.8078 H 1 <1> 0.1997 44 H44 -6.2159 -1.0685 -1.6735 H 1 <1> 0.1997 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 12 ar 20 13 18 1 21 18 4 1 22 9 19 1 23 19 20 1 24 19 21 1 25 8 22 2 26 3 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 23 1 32 26 28 1 33 7 29 1 34 10 30 1 35 14 31 1 36 15 32 1 37 16 33 1 38 17 34 1 39 24 35 1 40 24 36 1 41 25 37 1 42 25 38 1 43 26 39 1 44 27 40 1 45 27 41 1 46 28 42 1 47 28 43 1 48 28 44 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 43 45 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:41 2004 @MOLECULE 43 45 1 88 90 1 0 0 SMALL GASTEIGER @ATOM 1 N1 3.4565 5.4560 2.2764 N.2 1 <1> -0.0559 2 N2 3.1776 6.2209 3.0514 N.2 1 <1> -0.1840 3 N3 3.7582 4.6285 1.4381 N.2 1 <1> -0.1657 4 C4 2.7487 3.6813 0.9435 C.3 1 <1> 0.0908 5 C5 3.3952 2.7238 -0.0564 C.3 1 <1> 0.1043 6 O6 4.4215 1.9730 0.5977 O.3 1 <1> -0.3873 7 C7 2.3362 1.7686 -0.6048 C.3 1 <1> 0.1051 8 O8 1.5469 2.4449 -1.5869 O.3 1 <1> -0.3869 9 C9 3.0211 0.5618 -1.2445 C.3 1 <1> 0.0662 10 N10 2.0019 -0.3794 -1.7307 N.am 1 <1> -0.2919 11 C11 1.2468 -1.0482 -0.8639 C.2 1 <1> 0.2190 12 O12 1.4170 -0.8967 0.3449 O.2 1 <1> -0.3360 13 C13 0.1807 -1.9936 -1.3635 C.3 1 <1> 0.1211 14 N14 -1.1372 -1.5338 -0.9024 N.am 1 <1> -0.2844 15 C15 -2.0936 -1.2630 -1.7860 C.2 1 <1> 0.2192 16 O16 -1.8784 -1.4062 -2.9885 O.2 1 <1> -0.3360 17 C17 -3.4437 -0.7796 -1.3129 C.3 1 <1> 0.1188 18 N18 -3.2861 0.5001 -0.6070 N.am 1 <1> -0.2862 19 C19 -3.6237 0.5979 0.6758 C.2 1 <1> 0.1965 20 O20 -4.0595 -0.3847 1.2737 O.2 1 <1> -0.3382 21 C21 -3.4719 1.9152 1.3981 C.3 1 <1> 0.0312 22 C22 -3.9535 1.7641 2.8382 C.3 1 <1> -0.0532 23 C23 -2.0038 2.3315 1.3938 C.3 1 <1> -0.0532 24 C24 -4.3661 -0.5875 -2.5159 C.3 1 <1> 0.0047 25 C25 -5.7062 -0.0746 -2.0457 C.ar 1 <1> -0.0446 26 C26 -6.7032 -0.9767 -1.6552 C.ar 1 <1> -0.0585 27 C27 -7.9457 -0.5012 -1.2193 C.ar 1 <1> -0.0615 28 C28 -8.1913 0.8763 -1.1738 C.ar 1 <1> -0.0617 29 C29 -7.1944 1.7784 -1.5642 C.ar 1 <1> -0.0615 30 C30 -5.9519 1.3029 -2.0002 C.ar 1 <1> -0.0585 31 C31 0.4492 -3.3966 -0.8210 C.3 1 <1> 0.0217 32 C32 -0.5896 -4.3515 -1.3588 C.2 1 <1> 0.0377 33 N33 -1.8435 -4.6169 -0.7952 N.2 1 <1> -0.2821 34 C34 -2.4490 -5.5048 -1.5616 C.2 1 <1> 0.0772 35 N35 -1.6287 -5.8208 -2.5993 N.pl3 1 <1> -0.2960 36 C36 -0.4822 -5.1019 -2.4637 C.2 1 <1> 0.0310 37 C37 3.8842 1.0278 -2.4161 C.3 1 <1> -0.0250 38 C38 4.7575 -0.1299 -2.8975 C.3 1 <1> -0.0389 39 C39 4.9744 -0.0269 -4.4187 C.3 1 <1> -0.0501 40 C40 5.9131 -1.1355 -4.9300 C.3 1 <1> -0.0528 41 C41 7.2519 -1.1353 -4.1690 C.3 1 <1> -0.0530 42 C42 7.0350 -1.2383 -2.6478 C.3 1 <1> -0.0528 43 C43 6.0963 -0.1297 -2.1364 C.3 1 <1> -0.0501 44 H44 3.8982 6.7170 3.5521 H 1 <1> 0.2136 45 H45 2.3416 3.0982 1.7826 H 1 <1> 0.0553 46 H46 1.9388 4.2289 0.4394 H 1 <1> 0.0553 47 H47 3.8249 3.2928 -0.8939 H 1 <1> 0.0639 48 H48 4.8187 1.3803 -0.0296 H 1 <1> 0.2100 49 H49 1.6918 1.4158 0.2138 H 1 <1> 0.0643 50 H50 0.8912 1.8453 -1.9231 H 1 <1> 0.2100 51 H51 3.6670 0.0643 -0.5062 H 1 <1> 0.0577 52 H52 1.8763 -0.5168 -2.7132 H 1 <1> 0.1791 53 H53 0.1998 -2.0306 -2.4627 H 1 <1> 0.0669 54 H54 -1.3146 -1.4246 0.0757 H 1 <1> 0.1797 55 H55 -3.8923 -1.5248 -0.6396 H 1 <1> 0.0667 56 H56 -2.9251 1.2971 -1.0912 H 1 <1> 0.1796 57 H57 -4.0604 2.6913 0.8870 H 1 <1> 0.0404 58 H58 -3.8396 2.7274 3.3569 H 1 <1> 0.0238 59 H59 -5.0145 1.4740 2.8504 H 1 <1> 0.0238 60 H60 -3.3510 1.0043 3.3575 H 1 <1> 0.0238 61 H61 -1.6648 2.4381 0.3528 H 1 <1> 0.0238 62 H62 -1.8859 3.2960 1.9094 H 1 <1> 0.0238 63 H63 -1.3945 1.5630 1.8919 H 1 <1> 0.0238 64 H64 -3.9276 0.1455 -3.2089 H 1 <1> 0.0342 65 H65 -4.5133 -1.5485 -3.0303 H 1 <1> 0.0342 66 H66 -6.5130 -2.0433 -1.6904 H 1 <1> 0.0620 67 H67 -8.7176 -1.1996 -0.9170 H 1 <1> 0.0618 68 H68 -9.1534 1.2444 -0.8363 H 1 <1> 0.0618 69 H69 -7.3846 2.8450 -1.5289 H 1 <1> 0.0618 70 H70 -5.1800 2.0014 -2.3026 H 1 <1> 0.0620 71 H71 1.4450 -3.7363 -1.1417 H 1 <1> 0.0370 72 H72 0.3912 -3.3892 0.2774 H 1 <1> 0.0370 73 H73 -3.4425 -5.9168 -1.3909 H 1 <1> 0.1006 74 H74 -1.8389 -6.4878 -3.3555 H 1 <1> 0.1901 75 H75 0.3740 -5.1311 -3.1360 H 1 <1> 0.0792 76 H76 3.2410 1.3573 -3.2454 H 1 <1> 0.0291 77 H77 4.5346 1.8546 -2.0946 H 1 <1> 0.0291 78 H78 4.2486 -1.0797 -2.6762 H 1 <1> 0.0301 79 H79 4.0068 -0.1274 -4.9321 H 1 <1> 0.0268 80 H80 5.4260 0.9474 -4.6570 H 1 <1> 0.0268 81 H81 5.4326 -2.1145 -4.7864 H 1 <1> 0.0265 82 H82 6.1210 -0.9728 -5.9978 H 1 <1> 0.0265 83 H83 7.8548 -1.9965 -4.4926 H 1 <1> 0.0265 84 H84 7.7906 -0.1998 -4.3801 H 1 <1> 0.0265 85 H85 6.5834 -2.2126 -2.4095 H 1 <1> 0.0265 86 H86 8.0026 -1.1378 -2.1344 H 1 <1> 0.0265 87 H87 5.8884 -0.2925 -1.0686 H 1 <1> 0.0268 88 H88 6.5768 0.8493 -2.2799 H 1 <1> 0.0268 @BOND 1 1 2 2 2 1 3 2 3 3 4 1 4 4 5 1 5 5 6 1 6 5 7 1 7 7 8 1 8 7 9 1 9 9 10 1 10 10 11 1 11 11 12 2 12 11 13 1 13 13 14 1 14 14 15 1 15 15 16 2 16 15 17 1 17 17 18 1 18 18 19 1 19 19 20 2 20 19 21 1 21 21 22 1 22 21 23 1 23 17 24 1 24 24 25 1 25 25 26 ar 26 26 27 ar 27 27 28 ar 28 28 29 ar 29 29 30 ar 30 30 25 ar 31 13 31 1 32 31 32 1 33 32 33 1 34 33 34 2 35 34 35 1 36 35 36 1 37 36 32 2 38 9 37 1 39 37 38 1 40 38 39 1 41 39 40 1 42 40 41 1 43 41 42 1 44 42 43 1 45 43 38 1 46 2 44 1 47 4 45 1 48 4 46 1 49 5 47 1 50 6 48 1 51 7 49 1 52 8 50 1 53 9 51 1 54 10 52 1 55 13 53 1 56 14 54 1 57 17 55 1 58 18 56 1 59 21 57 1 60 22 58 1 61 22 59 1 62 22 60 1 63 23 61 1 64 23 62 1 65 23 63 1 66 24 64 1 67 24 65 1 68 26 66 1 69 27 67 1 70 28 68 1 71 29 69 1 72 30 70 1 73 31 71 1 74 31 72 1 75 34 73 1 76 35 74 1 77 36 75 1 78 37 76 1 79 37 77 1 80 38 78 1 81 39 79 1 82 39 80 1 83 40 81 1 84 40 82 1 85 41 83 1 86 41 84 1 87 42 85 1 88 42 86 1 89 43 87 1 90 43 88 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 29 32 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:42 2004 @MOLECULE 29 32 1 48 51 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -2.2148 -2.9441 3.0961 F 1 <1> -0.2337 2 C2 -1.1380 -2.4225 2.4707 C.ar 1 <1> 0.1258 3 C3 -1.2990 -1.3738 1.5573 C.ar 1 <1> 0.0718 4 C4 -0.1824 -0.8328 0.9088 C.ar 1 <1> -0.0119 5 C5 1.0951 -1.3405 1.1737 C.ar 1 <1> 0.0730 6 C6 1.2561 -2.3891 2.0872 C.ar 1 <1> 0.0517 7 C7 0.1395 -2.9301 2.7357 C.ar 1 <1> -0.0193 8 C8 2.6245 -2.8947 2.3367 C.2 1 <1> 0.1728 9 C9 3.7296 -2.2474 1.5950 C.2 1 <1> 0.0625 10 C10 3.4726 -1.2482 0.7399 C.2 1 <1> 0.0349 11 N11 2.2149 -0.7842 0.5112 N.pl3 1 <1> -0.2541 12 C12 2.0223 0.2751 -0.4070 C.ar 1 <1> 0.0636 13 C13 1.7407 -0.0048 -1.7496 C.ar 1 <1> -0.0314 14 C14 1.5501 1.0432 -2.6581 C.ar 1 <1> -0.0284 15 C15 1.6412 2.3711 -2.2240 C.ar 1 <1> 0.1070 16 C16 1.9227 2.6510 -0.8814 C.ar 1 <1> -0.0284 17 C17 2.1133 1.6030 0.0270 C.ar 1 <1> -0.0314 18 F18 1.4574 3.3817 -3.1000 F 1 <1> -0.2321 19 C19 5.1223 -2.7051 1.7981 C.2 1 <1> 0.0829 20 O20 5.3567 -3.6239 2.5657 O.co2 1 <1> -0.5387 21 O21 6.1110 -2.1190 1.1489 O.co2 1 <1> -0.5387 22 O22 2.8344 -3.8136 3.1269 O.2 1 <1> -0.3403 23 N23 -2.5902 -0.8606 1.2896 N.pl3 1 <1> -0.3148 24 C24 -3.2292 0.2870 1.9495 C.3 1 <1> 0.0241 25 C25 -4.5146 0.6480 1.1821 C.3 1 <1> -0.0243 26 C26 -4.9066 -0.6851 0.5182 C.3 1 <1> 0.0199 27 C27 -3.5470 -1.3741 0.2987 C.3 1 <1> 0.0313 28 C28 -5.6600 -0.4723 -0.7940 C.3 1 <1> -0.0306 29 N29 -6.9240 0.2284 -0.5253 N.4 1 <1> 0.2188 30 H30 -0.3070 -0.0208 0.2016 H 1 <1> 0.0624 31 H31 0.2641 -3.7420 3.4430 H 1 <1> 0.0613 32 H32 4.3041 -0.7894 0.2068 H 1 <1> 0.0788 33 H33 1.6703 -1.0330 -2.0857 H 1 <1> 0.0637 34 H34 1.3320 0.8265 -3.6976 H 1 <1> 0.0638 35 H35 1.9931 3.6792 -0.5453 H 1 <1> 0.0638 36 H36 2.3314 1.8197 1.0665 H 1 <1> 0.0637 37 H37 -3.4907 0.0271 2.9858 H 1 <1> 0.0508 38 H38 -2.5502 1.1523 1.9398 H 1 <1> 0.0508 39 H39 -5.3080 0.9861 1.8648 H 1 <1> 0.0289 40 H40 -4.3238 1.4168 0.4189 H 1 <1> 0.0289 41 H41 -5.5469 -1.2823 1.1840 H 1 <1> 0.0372 42 H42 -3.6509 -2.4613 0.4298 H 1 <1> 0.0512 43 H43 -3.1718 -1.1523 -0.7112 H 1 <1> 0.0512 44 H44 -5.0527 0.1387 -1.4779 H 1 <1> 0.0816 45 H45 -5.8835 -1.4444 -1.2577 H 1 <1> 0.0816 46 H46 -7.4148 0.3650 -1.3951 H 1 <1> 0.1994 47 H47 -7.4983 -0.3234 0.0925 H 1 <1> 0.1994 48 H48 -6.7370 1.1273 -0.1093 H 1 <1> 0.1994 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 12 ar 20 15 18 1 21 9 19 1 22 19 20 1 23 19 21 1 24 8 22 2 25 3 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 23 1 31 26 28 1 32 28 29 1 33 4 30 1 34 7 31 1 35 10 32 1 36 13 33 1 37 14 34 1 38 16 35 1 39 17 36 1 40 24 37 1 41 24 38 1 42 25 39 1 43 25 40 1 44 26 41 1 45 27 42 1 46 27 43 1 47 28 44 1 48 28 45 1 49 29 46 1 50 29 47 1 51 29 48 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 29 32 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:42 2004 @MOLECULE 29 32 1 45 48 1 0 0 SMALL GASTEIGER @ATOM 1 F1 3.0720 2.9685 -2.8219 F 1 <1> -0.2337 2 C2 2.0342 2.3388 -2.2312 C.ar 1 <1> 0.1258 3 C3 2.2714 1.3428 -1.2764 C.ar 1 <1> 0.0721 4 C4 1.1952 0.6898 -0.6638 C.ar 1 <1> -0.0118 5 C5 -0.1183 1.0328 -1.0060 C.ar 1 <1> 0.0736 6 C6 -0.3556 2.0288 -1.9608 C.ar 1 <1> 0.0518 7 C7 0.7207 2.6818 -2.5734 C.ar 1 <1> -0.0193 8 C8 -1.7597 2.3591 -2.2920 C.2 1 <1> 0.1728 9 C9 -2.8168 1.6046 -1.5821 C.2 1 <1> 0.0626 10 C10 -2.4871 0.6676 -0.6827 C.2 1 <1> 0.0355 11 N11 -1.1966 0.3646 -0.3790 N.pl3 1 <1> -0.2500 12 C12 -0.9269 -0.6379 0.5825 C.ar 1 <1> 0.1012 13 C13 -0.8512 -0.3038 1.9399 C.ar 1 <1> 0.1436 14 C14 -0.5844 -1.2957 2.8912 C.ar 1 <1> 0.0090 15 C15 -0.3933 -2.6218 2.4850 C.ar 1 <1> 0.1148 16 C16 -0.4690 -2.9560 1.1276 C.ar 1 <1> -0.0232 17 C17 -0.7358 -1.9640 0.1763 C.ar 1 <1> -0.0238 18 F18 -0.1361 -3.5783 3.4023 F 1 <1> -0.2291 19 F19 -1.0355 0.9750 2.3316 F 1 <1> -0.2264 20 C20 -4.2417 1.8858 -1.8665 C.2 1 <1> 0.0829 21 O21 -4.5435 2.7222 -2.7018 O.co2 1 <1> -0.5387 22 O22 -5.1860 1.2316 -1.2163 O.co2 1 <1> -0.5387 23 O23 -2.0364 3.2238 -3.1217 O.2 1 <1> -0.3403 24 N24 3.5990 0.9961 -0.9305 N.pl3 1 <1> -0.3051 25 C25 4.3086 1.6101 0.2010 C.3 1 <1> 0.0637 26 C26 5.0069 0.5756 1.1031 C.3 1 <1> -0.0140 27 N27 5.8505 -0.3224 0.3012 N.4 1 <1> 0.2297 28 C28 5.0729 -1.0107 -0.7391 C.3 1 <1> -0.0140 29 C29 4.3754 -0.0059 -1.6748 C.3 1 <1> 0.0637 30 H30 1.3789 -0.0814 0.0755 H 1 <1> 0.0624 31 H31 0.5370 3.4530 -3.3127 H 1 <1> 0.0613 32 H32 -3.2844 0.1271 -0.1747 H 1 <1> 0.0789 33 H33 -0.5258 -1.0370 3.9422 H 1 <1> 0.0691 34 H34 -0.3211 -3.9828 0.8131 H 1 <1> 0.0665 35 H35 -0.7944 -2.2227 -0.8747 H 1 <1> 0.0665 36 H36 5.0760 2.2956 -0.1877 H 1 <1> 0.0561 37 H37 3.5864 2.1660 0.8168 H 1 <1> 0.0561 38 H38 5.6433 1.0950 1.8346 H 1 <1> 0.0833 39 H39 4.2500 -0.0275 1.6259 H 1 <1> 0.0833 40 H40 6.5756 0.2147 -0.1480 H 1 <1> 0.2015 41 H41 6.2615 -1.0188 0.9030 H 1 <1> 0.2015 42 H42 5.7458 -1.6378 -1.3423 H 1 <1> 0.0833 43 H43 4.3024 -1.6361 -0.2646 H 1 <1> 0.0833 44 H44 5.1356 0.5209 -2.2702 H 1 <1> 0.0561 45 H45 3.6880 -0.5489 -2.3400 H 1 <1> 0.0561 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 12 ar 20 15 18 1 21 13 19 1 22 9 20 1 23 20 21 1 24 20 22 1 25 8 23 2 26 3 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 29 1 32 29 24 1 33 4 30 1 34 7 31 1 35 10 32 1 36 14 33 1 37 16 34 1 38 17 35 1 39 25 36 1 40 25 37 1 41 26 38 1 42 26 39 1 43 27 40 1 44 27 41 1 45 28 42 1 46 28 43 1 47 29 44 1 48 29 45 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 73 76 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:42 2004 @MOLECULE 73 76 1 132 135 1 0 0 SMALL GASTEIGER @ATOM 1 N1 2.2738 -2.9687 3.7564 N.4 1 <1> 0.2351 2 C2 0.9863 -2.5405 3.1906 C.3 1 <1> 0.0124 3 C3 0.9410 -1.0045 3.0913 C.3 1 <1> 0.1482 4 C4 -0.4809 -0.5178 2.7556 C.3 1 <1> 0.1909 5 O5 -1.4471 -1.0171 3.6842 O.3 1 <1> -0.3454 6 C6 -1.5143 -2.4451 3.6470 C.3 1 <1> 0.0642 7 C7 -0.1712 -3.0815 4.0503 C.3 1 <1> 0.0190 8 C8 -2.6228 -2.9383 4.5725 C.3 1 <1> -0.0384 9 O9 -0.5152 0.9117 2.7385 O.3 1 <1> -0.3421 10 C10 -1.8409 1.4135 2.5496 C.3 1 <1> 0.0951 11 C11 -1.7901 2.9525 2.5138 C.3 1 <1> 0.0129 12 C12 -2.0322 3.5780 1.1276 C.3 1 <1> 0.0832 13 C13 -3.0740 4.7120 1.1378 C.3 1 <1> 0.0815 14 C14 -4.1663 4.5841 0.1031 C.2 1 <1> 0.2602 15 O15 -5.4942 4.6447 0.3392 O.3 1 <1> -0.2965 16 C16 -6.4544 3.6753 -0.0887 C.3 1 <1> 0.0982 17 C17 -7.3901 3.1506 1.0163 C.3 1 <1> 0.1152 18 C18 -7.4773 1.6163 1.0943 C.3 1 <1> 0.0989 19 C19 -7.3013 1.0634 2.5218 C.3 1 <1> 0.0535 20 C20 -6.2986 -0.0525 2.6963 C.2 1 <1> 0.1317 21 C21 -5.1800 0.0036 3.7095 C.3 1 <1> 0.0276 22 C22 -3.7548 -0.2233 3.1749 C.3 1 <1> -0.0086 23 C23 -2.7511 0.8426 3.6528 C.3 1 <1> 0.0907 24 O24 -1.9453 0.2983 4.7014 O.3 1 <1> -0.3862 25 C25 -3.5076 1.9826 4.3287 C.3 1 <1> -0.0336 26 C26 -5.2311 1.3473 4.4311 C.3 1 <1> -0.0516 27 O27 -6.3957 -1.0333 1.9944 O.2 1 <1> -0.3379 28 C28 -8.6575 0.5976 3.0439 C.3 1 <1> -0.0492 29 O29 -8.7444 1.1942 0.5832 O.3 1 <1> -0.3877 30 O30 -8.7001 3.6937 0.8323 O.3 1 <1> -0.3838 31 C31 -6.9462 3.7042 2.3673 C.3 1 <1> -0.0313 32 C32 -7.2920 4.2606 -1.2248 C.3 1 <1> -0.0275 33 C33 -7.1002 3.4195 -2.4836 C.3 1 <1> -0.0630 34 O34 -3.8167 4.4098 -1.0527 O.2 1 <1> -0.2961 35 C35 -2.3649 6.0517 0.9615 C.3 1 <1> -0.0458 36 O36 -0.7971 4.0604 0.5921 O.3 1 <1> -0.3463 37 C37 -0.3148 3.2340 -0.4706 C.3 1 <1> 0.1627 38 O38 0.7352 2.3986 0.0238 O.3 1 <1> -0.3456 39 C39 1.2118 1.5084 -0.9887 C.3 1 <1> 0.0876 40 C40 1.8202 2.2700 -2.1809 C.3 1 <1> 0.1137 41 C41 0.8188 3.2938 -2.7470 C.3 1 <1> 0.0994 42 C42 0.1750 4.1286 -1.6244 C.3 1 <1> 0.0298 43 O43 1.4767 4.1553 -3.6797 O.3 1 <1> -0.3740 44 C44 0.8869 4.0865 -4.9806 C.3 1 <1> 0.0373 45 C45 -0.2636 2.5754 -3.5477 C.3 1 <1> -0.0331 46 O46 2.9988 2.9549 -1.7489 O.3 1 <1> -0.3666 47 C47 4.1549 2.5491 -2.4862 C.3 1 <1> 0.0733 48 C48 5.3705 3.2684 -1.9524 C.ar 1 <1> -0.0219 49 C49 5.7230 4.5226 -2.4649 C.ar 1 <1> -0.0564 50 C50 6.8500 5.1895 -1.9699 C.ar 1 <1> -0.0614 51 C51 7.6246 4.6022 -0.9624 C.ar 1 <1> -0.0617 52 C52 7.2721 3.3480 -0.4499 C.ar 1 <1> -0.0614 53 C53 6.1451 2.6811 -0.9448 C.ar 1 <1> -0.0564 54 C54 0.0741 0.6131 -1.4713 C.3 1 <1> -0.0360 55 C55 -0.4446 3.4271 3.0552 C.3 1 <1> -0.0576 56 O56 1.8396 -0.5733 2.0658 O.3 1 <1> -0.3813 57 C57 2.4261 -4.4206 3.5840 C.3 1 <1> -0.0430 58 C58 2.3139 -2.6383 5.1882 C.3 1 <1> -0.0430 59 H59 0.9456 -2.9781 2.1954 H 1 <1> 0.0879 60 H60 1.2507 -0.5755 4.0420 H 1 <1> 0.0702 61 H61 -0.7473 -0.8202 1.7450 H 1 <1> 0.0939 62 H62 -1.7981 -2.7774 2.6506 H 1 <1> 0.0596 63 H63 -2.1881 1.0506 1.5845 H 1 <1> 0.0629 64 H64 -2.5123 3.3538 3.2218 H 1 <1> 0.0350 65 H65 -2.3352 2.8061 0.4232 H 1 <1> 0.0614 66 H66 -3.5211 4.7820 2.1272 H 1 <1> 0.0491 67 H67 -5.9380 2.8369 -0.5514 H 1 <1> 0.0612 68 H68 -6.7148 1.1841 0.4496 H 1 <1> 0.0634 69 H69 -7.0386 1.8823 3.1883 H 1 <1> 0.0452 70 H70 -5.3809 -0.7180 4.4986 H 1 <1> 0.0427 71 H71 -1.1317 2.6089 -0.8253 H 1 <1> 0.0911 72 H72 1.9497 0.8289 -0.5674 H 1 <1> 0.0621 73 H73 2.0850 1.5597 -2.9614 H 1 <1> 0.0651 74 H74 3.0284 -2.4879 3.2922 H 1 <1> 0.2031 75 H75 0.0407 -2.8487 5.1043 H 1 <1> 0.0346 76 H76 -0.2276 -4.1711 3.9109 H 1 <1> 0.0346 77 H77 -2.6608 -4.0369 4.5320 H 1 <1> 0.0255 78 H78 -2.4154 -2.6250 5.6063 H 1 <1> 0.0255 79 H79 -3.5921 -2.5341 4.2454 H 1 <1> 0.0255 80 H80 -3.3969 -1.2046 3.5197 H 1 <1> 0.0305 81 H81 -3.7784 -0.1978 2.0755 H 1 <1> 0.0305 82 H82 -2.5131 -0.0517 5.3778 H 1 <1> 0.2103 83 H83 -4.1549 1.5664 5.1147 H 1 <1> 0.0258 84 H84 -2.7960 2.6859 4.7858 H 1 <1> 0.0258 85 H85 -4.1323 2.5075 3.5910 H 1 <1> 0.0258 86 H86 -6.2496 1.5100 4.8134 H 1 <1> 0.0241 87 H87 -4.5272 1.3462 5.2764 H 1 <1> 0.0241 88 H88 -4.9770 2.1581 3.7326 H 1 <1> 0.0241 89 H89 -8.5326 0.2028 4.0630 H 1 <1> 0.0241 90 H90 -9.3597 1.4438 3.0713 H 1 <1> 0.0241 91 H91 -9.0549 -0.1987 2.3975 H 1 <1> 0.0241 92 H92 -8.8522 1.5354 -0.2968 H 1 <1> 0.2099 93 H93 -8.6386 4.6405 0.7851 H 1 <1> 0.2104 94 H94 -6.8865 4.8007 2.3029 H 1 <1> 0.0259 95 H95 -7.6762 3.4303 3.1431 H 1 <1> 0.0259 96 H96 -5.9545 3.3062 2.6282 H 1 <1> 0.0259 97 H97 -8.3564 4.2491 -0.9477 H 1 <1> 0.0287 98 H98 -6.9698 5.2915 -1.4330 H 1 <1> 0.0287 99 H99 -7.7061 3.8473 -3.2959 H 1 <1> 0.0231 100 H100 -6.0419 3.4287 -2.7832 H 1 <1> 0.0231 101 H101 -7.4285 2.3862 -2.2980 H 1 <1> 0.0231 102 H102 -3.1140 6.8572 0.9696 H 1 <1> 0.0243 103 H103 -1.6567 6.2129 1.7876 H 1 <1> 0.0243 104 H104 -1.8303 6.0695 0.0004 H 1 <1> 0.0243 105 H105 0.9167 4.8358 -1.2248 H 1 <1> 0.0343 106 H106 -0.6880 4.6784 -2.0280 H 1 <1> 0.0343 107 H107 1.4286 4.7653 -5.6558 H 1 <1> 0.0524 108 H108 0.9584 3.0607 -5.3711 H 1 <1> 0.0524 109 H109 -0.1673 4.3964 -4.9314 H 1 <1> 0.0524 110 H110 0.2127 1.9847 -4.3441 H 1 <1> 0.0258 111 H111 -0.8300 1.8994 -2.8904 H 1 <1> 0.0258 112 H112 -0.9426 3.3105 -4.0043 H 1 <1> 0.0258 113 H113 4.3059 1.4651 -2.3763 H 1 <1> 0.0610 114 H114 4.0283 2.8043 -3.5486 H 1 <1> 0.0610 115 H115 5.1233 4.9774 -3.2450 H 1 <1> 0.0621 116 H116 7.1229 6.1606 -2.3667 H 1 <1> 0.0618 117 H117 8.4973 5.1186 -0.5791 H 1 <1> 0.0618 118 H118 7.8719 2.8932 0.3302 H 1 <1> 0.0618 119 H119 5.8722 1.7100 -0.5479 H 1 <1> 0.0621 120 H120 0.4568 -0.0646 -2.2487 H 1 <1> 0.0255 121 H121 -0.3135 0.0147 -0.6337 H 1 <1> 0.0255 122 H122 -0.7322 1.2281 -1.8975 H 1 <1> 0.0255 123 H123 -0.2779 2.9770 4.0449 H 1 <1> 0.0234 124 H124 0.3638 3.1135 2.3784 H 1 <1> 0.0234 125 H125 -0.4459 4.5225 3.1556 H 1 <1> 0.0234 126 H126 2.7157 -0.8748 2.2754 H 1 <1> 0.2103 127 H127 3.3912 -4.7325 4.0097 H 1 <1> 0.0778 128 H128 1.6160 -4.9477 4.1091 H 1 <1> 0.0778 129 H129 2.4075 -4.6753 2.5141 H 1 <1> 0.0778 130 H130 2.1993 -1.5509 5.3082 H 1 <1> 0.0778 131 H131 1.4910 -3.1452 5.7133 H 1 <1> 0.0778 132 H132 3.2787 -2.9463 5.6174 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 59 1 3 2 3 1 4 3 60 1 5 3 4 1 6 4 61 1 7 4 5 1 8 5 6 1 9 6 62 1 10 6 7 1 11 7 2 1 12 6 8 1 13 4 9 1 14 9 10 1 15 10 63 1 16 10 11 1 17 11 64 1 18 11 12 1 19 12 65 1 20 12 13 1 21 13 66 1 22 13 14 1 23 14 15 1 24 15 16 1 25 16 67 1 26 16 17 1 27 17 18 1 28 18 68 1 29 18 19 1 30 19 69 1 31 19 20 1 32 20 21 1 33 21 70 1 34 21 22 1 35 22 23 1 36 23 10 1 37 23 24 1 38 23 25 1 39 21 26 1 40 20 27 2 41 19 28 1 42 18 29 1 43 17 30 1 44 17 31 1 45 16 32 1 46 32 33 1 47 14 34 2 48 13 35 1 49 12 36 1 50 36 37 1 51 37 71 1 52 37 38 1 53 38 39 1 54 39 72 1 55 39 40 1 56 40 73 1 57 40 41 1 58 41 42 1 59 42 37 1 60 41 43 1 61 43 44 1 62 41 45 1 63 40 46 1 64 46 47 1 65 47 48 1 66 48 49 ar 67 49 50 ar 68 50 51 ar 69 51 52 ar 70 52 53 ar 71 53 48 ar 72 39 54 1 73 11 55 1 74 3 56 1 75 1 57 1 76 1 58 1 77 1 74 1 78 7 75 1 79 7 76 1 80 8 77 1 81 8 78 1 82 8 79 1 83 22 80 1 84 22 81 1 85 24 82 1 86 25 83 1 87 25 84 1 88 25 85 1 89 26 86 1 90 26 87 1 91 26 88 1 92 28 89 1 93 28 90 1 94 28 91 1 95 29 92 1 96 30 93 1 97 31 94 1 98 31 95 1 99 31 96 1 100 32 97 1 101 32 98 1 102 33 99 1 103 33 100 1 104 33 101 1 105 35 102 1 106 35 103 1 107 35 104 1 108 42 105 1 109 42 106 1 110 44 107 1 111 44 108 1 112 44 109 1 113 45 110 1 114 45 111 1 115 45 112 1 116 47 113 1 117 47 114 1 118 49 115 1 119 50 116 1 120 51 117 1 121 52 118 1 122 53 119 1 123 54 120 1 124 54 121 1 125 54 122 1 126 55 123 1 127 55 124 1 128 55 125 1 129 56 126 1 130 57 127 1 131 57 128 1 132 57 129 1 133 58 130 1 134 58 131 1 135 58 132 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 67 69 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:42 2004 @MOLECULE 67 69 1 123 125 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -1.7634 -3.3759 4.1613 N.4 1 <1> 0.2351 2 C2 -2.0556 -2.1662 3.3789 C.3 1 <1> 0.0124 3 C3 -0.8785 -1.8528 2.4369 C.3 1 <1> 0.1482 4 C4 -1.0380 -0.4578 1.8044 C.3 1 <1> 0.1909 5 O5 -1.2085 0.5591 2.7952 O.3 1 <1> -0.3454 6 C6 -2.3999 0.3478 3.5573 C.3 1 <1> 0.0642 7 C7 -2.3468 -0.9864 4.3248 C.3 1 <1> 0.0190 8 C8 -2.6048 1.5023 4.5340 C.3 1 <1> -0.0384 9 O9 0.0992 -0.1590 0.9905 O.3 1 <1> -0.3421 10 C10 0.0743 1.1871 0.5086 C.3 1 <1> 0.0953 11 C11 1.3419 1.9136 0.9954 C.3 1 <1> 0.0938 12 C12 2.1886 1.1247 2.0120 C.3 1 <1> -0.0083 13 C13 3.6928 1.1372 1.6868 C.3 1 <1> 0.0276 14 C14 4.3986 -0.1979 1.7026 C.2 1 <1> 0.1317 15 C15 5.2065 -0.7103 0.5340 C.3 1 <1> 0.0535 16 C16 4.8474 -2.1138 0.0090 C.3 1 <1> 0.0990 17 C17 4.6396 -2.1635 -1.5149 C.3 1 <1> 0.1176 18 C18 3.3504 -2.8827 -1.9540 C.3 1 <1> 0.1239 19 O19 2.5337 -2.1554 -2.8754 O.3 1 <1> -0.2939 20 C20 1.2121 -1.9215 -2.7297 C.2 1 <1> 0.2603 21 C21 0.5337 -0.5754 -2.8194 C.3 1 <1> 0.0815 22 C22 -0.3729 -0.2231 -1.6254 C.3 1 <1> 0.0832 23 C23 -0.0852 1.1646 -1.0230 C.3 1 <1> 0.0129 24 C24 1.1674 1.7477 -1.6708 C.3 1 <1> -0.0576 25 O25 -1.7389 -0.2754 -2.0454 O.3 1 <1> -0.3463 26 C26 -2.4135 -1.4270 -1.5321 C.3 1 <1> 0.1627 27 O27 -2.7615 -2.3068 -2.6044 O.3 1 <1> -0.3456 28 C28 -3.3537 -3.5132 -2.1157 C.3 1 <1> 0.0874 29 C29 -4.6700 -3.2415 -1.3641 C.3 1 <1> 0.1098 30 C30 -4.4568 -2.2138 -0.2374 C.3 1 <1> 0.0991 31 C31 -3.6574 -0.9947 -0.7338 C.3 1 <1> 0.0298 32 O32 -5.7199 -1.7903 0.2821 O.3 1 <1> -0.3740 33 C33 -5.8913 -2.1704 1.6500 C.3 1 <1> 0.0373 34 C34 -3.7321 -2.8693 0.9347 C.3 1 <1> -0.0331 35 O35 -5.6406 -2.7353 -2.2842 O.3 1 <1> -0.3864 36 C36 -2.3733 -4.2392 -1.1990 C.3 1 <1> -0.0361 37 C37 1.5897 0.5127 -2.9908 C.3 1 <1> -0.0458 38 O38 0.5004 -2.8865 -2.5048 O.2 1 <1> -0.2961 39 C39 2.5246 -3.2395 -0.7189 C.3 1 <1> 0.0805 40 O40 1.1349 -3.0674 -1.0087 O.3 1 <1> -0.3896 41 C41 2.7878 -4.6923 -0.3334 C.3 1 <1> -0.0366 42 O42 4.6489 -0.8337 -2.0408 O.3 1 <1> -0.3838 43 C43 5.8454 -2.8297 -2.1713 C.3 1 <1> -0.0312 44 O44 3.6550 -2.5638 0.6575 O.3 1 <1> -0.3877 45 C45 5.1063 0.2894 -0.6146 C.3 1 <1> -0.0492 46 O46 4.3131 -0.8865 2.6939 O.2 1 <1> -0.3379 47 C47 4.4010 2.0844 2.6511 C.3 1 <1> -0.0516 48 O48 0.9804 3.1771 1.5591 O.3 1 <1> -0.3742 49 C49 1.4993 4.2712 0.7985 C.3 1 <1> 0.0373 50 C50 2.2084 2.2843 -0.2048 C.3 1 <1> -0.0333 51 O51 -0.8318 -2.8364 1.3999 O.3 1 <1> -0.3813 52 C52 -1.4172 -4.4767 3.2507 C.3 1 <1> -0.0430 53 C53 -2.9468 -3.7467 4.9506 C.3 1 <1> -0.0430 54 H54 -2.9438 -2.4033 2.7969 H 1 <1> 0.0879 55 H55 0.0503 -1.8849 3.0025 H 1 <1> 0.0702 56 H56 -1.8846 -0.4552 1.1211 H 1 <1> 0.0939 57 H57 -3.2679 0.3643 2.9015 H 1 <1> 0.0596 58 H58 -0.7973 1.6696 0.9459 H 1 <1> 0.0629 59 H59 3.8408 1.6040 0.7152 H 1 <1> 0.0427 60 H60 6.2618 -0.6909 0.7981 H 1 <1> 0.0452 61 H61 5.6390 -2.8084 0.2822 H 1 <1> 0.0634 62 H62 3.6058 -3.8488 -2.3843 H 1 <1> 0.0638 63 H63 -0.0452 -0.5240 -3.7392 H 1 <1> 0.0491 64 H64 -0.8745 1.8548 -1.3136 H 1 <1> 0.0350 65 H65 -1.6984 -1.9123 -0.8711 H 1 <1> 0.0911 66 H66 -3.5329 -4.1989 -2.9412 H 1 <1> 0.0621 67 H67 -5.0352 -4.1721 -0.9348 H 1 <1> 0.0648 68 H68 -0.9968 -3.1990 4.7914 H 1 <1> 0.2031 69 H69 -1.5481 -0.9412 5.0798 H 1 <1> 0.0346 70 H70 -3.3158 -1.1644 4.8140 H 1 <1> 0.0346 71 H71 -3.5240 1.3242 5.1113 H 1 <1> 0.0255 72 H72 -1.7528 1.5630 5.2270 H 1 <1> 0.0255 73 H73 -2.7067 2.4478 3.9811 H 1 <1> 0.0255 74 H74 2.0537 1.5691 3.0091 H 1 <1> 0.0305 75 H75 1.8522 0.0775 2.0195 H 1 <1> 0.0305 76 H76 -0.2247 -0.9801 -0.8412 H 1 <1> 0.0614 77 H77 1.0471 1.7288 -2.7640 H 1 <1> 0.0234 78 H78 1.3089 2.7884 -1.3441 H 1 <1> 0.0234 79 H79 2.0463 1.1458 -1.3967 H 1 <1> 0.0234 80 H80 -4.2950 -0.3827 -1.3886 H 1 <1> 0.0343 81 H81 -3.3263 -0.3996 0.1300 H 1 <1> 0.0343 82 H82 -6.8748 -1.8216 1.9981 H 1 <1> 0.0524 83 H83 -5.8460 -3.2654 1.7435 H 1 <1> 0.0524 84 H84 -5.1079 -1.7084 2.2687 H 1 <1> 0.0524 85 H85 -4.3156 -3.7369 1.2765 H 1 <1> 0.0258 86 H86 -2.7360 -3.2105 0.6164 H 1 <1> 0.0258 87 H87 -3.6359 -2.1532 1.7641 H 1 <1> 0.0258 88 H88 -5.7701 -3.3711 -2.9780 H 1 <1> 0.2100 89 H89 -2.8434 -5.1636 -0.8322 H 1 <1> 0.0255 90 H90 -1.4606 -4.4981 -1.7557 H 1 <1> 0.0255 91 H91 -2.1201 -3.6008 -0.3398 H 1 <1> 0.0255 92 H92 2.2337 0.2554 -3.8447 H 1 <1> 0.0243 93 H93 1.1035 1.4796 -3.1874 H 1 <1> 0.0243 94 H94 2.2081 0.5815 -2.0837 H 1 <1> 0.0243 95 H95 2.8134 -2.5931 0.1229 H 1 <1> 0.0615 96 H96 0.6280 -3.2909 -0.2369 H 1 <1> 0.2099 97 H97 2.1900 -4.9408 0.5559 H 1 <1> 0.0255 98 H98 2.4958 -5.3582 -1.1588 H 1 <1> 0.0255 99 H99 3.8535 -4.8310 -0.0987 H 1 <1> 0.0255 100 H100 5.4468 -0.3978 -1.7654 H 1 <1> 0.2104 101 H101 6.7602 -2.3092 -1.8516 H 1 <1> 0.0259 102 H102 5.9063 -3.8835 -1.8620 H 1 <1> 0.0259 103 H103 5.7602 -2.7645 -3.2660 H 1 <1> 0.0259 104 H104 3.7840 -2.5329 1.5982 H 1 <1> 0.2099 105 H105 5.3625 1.2916 -0.2405 H 1 <1> 0.0241 106 H106 5.8105 0.0145 -1.4136 H 1 <1> 0.0241 107 H107 4.0796 0.3060 -1.0089 H 1 <1> 0.0241 108 H108 5.4762 2.0937 2.4191 H 1 <1> 0.0241 109 H109 4.0014 3.1029 2.5378 H 1 <1> 0.0241 110 H110 4.2610 1.7396 3.6862 H 1 <1> 0.0241 111 H111 1.1932 5.2148 1.2737 H 1 <1> 0.0524 112 H112 2.5979 4.2229 0.7732 H 1 <1> 0.0524 113 H113 1.0988 4.2395 -0.2255 H 1 <1> 0.0524 114 H114 1.5984 2.8471 -0.9267 H 1 <1> 0.0258 115 H115 3.0501 2.9135 0.1202 H 1 <1> 0.0258 116 H116 2.5871 1.3726 -0.6899 H 1 <1> 0.0258 117 H117 -0.7334 -3.6957 1.7929 H 1 <1> 0.2103 118 H118 -1.2002 -5.3773 3.8438 H 1 <1> 0.0778 119 H119 -2.2614 -4.6861 2.5774 H 1 <1> 0.0778 120 H120 -0.5259 -4.2114 2.6633 H 1 <1> 0.0778 121 H121 -3.1989 -2.9182 5.6288 H 1 <1> 0.0778 122 H122 -3.7998 -3.9344 4.2820 H 1 <1> 0.0778 123 H123 -2.7331 -4.6456 5.5474 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 54 1 3 2 3 1 4 3 55 1 5 3 4 1 6 4 56 1 7 4 5 1 8 5 6 1 9 6 57 1 10 6 7 1 11 7 2 1 12 6 8 1 13 4 9 1 14 9 10 1 15 10 58 1 16 10 11 1 17 11 12 1 18 12 13 1 19 13 59 1 20 13 14 1 21 14 15 1 22 15 60 1 23 15 16 1 24 16 61 1 25 16 17 1 26 17 18 1 27 18 62 1 28 18 19 1 29 19 20 1 30 20 21 1 31 21 63 1 32 21 22 1 33 22 23 1 34 23 64 1 35 23 10 1 36 23 24 1 37 22 25 1 38 25 26 1 39 26 65 1 40 26 27 1 41 27 28 1 42 28 66 1 43 28 29 1 44 29 67 1 45 29 30 1 46 30 31 1 47 31 26 1 48 30 32 1 49 32 33 1 50 30 34 1 51 29 35 1 52 28 36 1 53 21 37 1 54 20 38 2 55 18 39 1 56 39 40 1 57 39 41 1 58 17 42 1 59 17 43 1 60 16 44 1 61 15 45 1 62 14 46 2 63 13 47 1 64 11 48 1 65 48 49 1 66 11 50 1 67 3 51 1 68 1 52 1 69 1 53 1 70 1 68 1 71 7 69 1 72 7 70 1 73 8 71 1 74 8 72 1 75 8 73 1 76 12 74 1 77 12 75 1 78 22 76 1 79 24 77 1 80 24 78 1 81 24 79 1 82 31 80 1 83 31 81 1 84 33 82 1 85 33 83 1 86 33 84 1 87 34 85 1 88 34 86 1 89 34 87 1 90 35 88 1 91 36 89 1 92 36 90 1 93 36 91 1 94 37 92 1 95 37 93 1 96 37 94 1 97 39 95 1 98 40 96 1 99 41 97 1 100 41 98 1 101 41 99 1 102 42 100 1 103 43 101 1 104 43 102 1 105 43 103 1 106 44 104 1 107 45 105 1 108 45 106 1 109 45 107 1 110 47 108 1 111 47 109 1 112 47 110 1 113 49 111 1 114 49 112 1 115 49 113 1 116 50 114 1 117 50 115 1 118 50 116 1 119 51 117 1 120 52 118 1 121 52 119 1 122 52 120 1 123 53 121 1 124 53 122 1 125 53 123 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 18 18 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:42 2004 @MOLECULE 18 18 1 39 39 1 0 0 SMALL GASTEIGER @ATOM 1 N1 4.3766 -0.3286 0.3131 N.am 1 <1> -0.1561 2 O2 4.2043 -0.8248 -0.9414 O.3 1 <1> -0.2937 3 C3 3.5713 0.8137 0.7687 C.3 1 <1> 0.0999 4 C4 3.7898 1.9968 -0.1700 C.3 1 <1> -0.0323 5 C5 2.1102 0.4323 0.7661 C.ar 1 <1> -0.0103 6 C6 1.4067 0.3640 -0.4423 C.ar 1 <1> -0.0469 7 C7 0.0521 0.0105 -0.4447 C.ar 1 <1> -0.0278 8 C8 -0.5990 -0.2749 0.7614 C.ar 1 <1> 0.0686 9 C9 0.1045 -0.2066 1.9699 C.ar 1 <1> -0.0278 10 C10 1.4591 0.1470 1.9722 C.ar 1 <1> -0.0469 11 O11 -1.9246 -0.6209 0.7591 O.3 1 <1> -0.3598 12 C12 -2.6019 -0.6759 -0.4992 C.3 1 <1> 0.0428 13 C13 -4.0513 -1.1064 -0.2790 C.3 1 <1> -0.0323 14 C14 -4.7632 -1.2070 -1.6273 C.3 1 <1> -0.0541 15 C15 -6.2222 -1.5949 -1.4046 C.3 1 <1> -0.0652 16 C16 5.2738 -0.8767 1.1276 C.2 1 <1> 0.2321 17 O17 5.4447 -0.4145 2.2546 O.2 1 <1> -0.3271 18 C18 6.0826 -2.0665 0.6689 C.3 1 <1> 0.0220 19 H19 3.5311 -0.3210 -1.3835 H 1 <1> 0.2137 20 H20 3.8620 1.0908 1.7927 H 1 <1> 0.0668 21 H21 3.1841 2.8466 0.1778 H 1 <1> 0.0259 22 H22 4.8506 2.2878 -0.1661 H 1 <1> 0.0259 23 H23 3.4781 1.7287 -1.1902 H 1 <1> 0.0259 24 H24 1.9109 0.5848 -1.3762 H 1 <1> 0.0660 25 H25 -0.4926 -0.0422 -1.3804 H 1 <1> 0.0678 26 H26 -0.3996 -0.4275 2.9038 H 1 <1> 0.0678 27 H27 2.0038 0.1999 2.9079 H 1 <1> 0.0660 28 H28 -2.5934 0.3176 -0.9711 H 1 <1> 0.0526 29 H29 -2.1092 -1.4075 -1.1564 H 1 <1> 0.0526 30 H30 -4.0777 -2.0904 0.2118 H 1 <1> 0.0284 31 H31 -4.5708 -0.3629 0.3433 H 1 <1> 0.0284 32 H32 -4.7277 -0.2351 -2.1413 H 1 <1> 0.0263 33 H33 -4.2808 -1.9770 -2.2473 H 1 <1> 0.0263 34 H34 -6.7269 -1.6651 -2.3794 H 1 <1> 0.0230 35 H35 -6.2781 -2.5713 -0.9013 H 1 <1> 0.0230 36 H36 -6.7250 -0.8295 -0.7953 H 1 <1> 0.0230 37 H37 6.7630 -2.3705 1.4780 H 1 <1> 0.0351 38 H38 5.4129 -2.9057 0.4299 H 1 <1> 0.0351 39 H39 6.6770 -1.7971 -0.2166 H 1 <1> 0.0351 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 3 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 5 ar 11 8 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 1 16 1 17 16 17 2 18 16 18 1 19 2 19 1 20 3 20 1 21 4 21 1 22 4 22 1 23 4 23 1 24 6 24 1 25 7 25 1 26 9 26 1 27 10 27 1 28 12 28 1 29 12 29 1 30 13 30 1 31 13 31 1 32 14 32 1 33 14 33 1 34 15 34 1 35 15 35 1 36 15 36 1 37 18 37 1 38 18 38 1 39 18 39 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 25 29 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:42 2004 @MOLECULE 25 29 1 43 47 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -0.9535 3.1644 -2.2781 F 1 <1> -0.2346 2 C2 -0.4668 2.2737 -1.3881 C.ar 1 <1> 0.1241 3 C3 -1.3454 1.4995 -0.6208 C.ar 1 <1> 0.0704 4 C4 -0.8406 0.5757 0.3023 C.ar 1 <1> -0.0149 5 C5 0.5426 0.4263 0.4580 C.ar 1 <1> 0.0637 6 C6 1.4212 1.2005 -0.3093 C.ar 1 <1> 0.0501 7 C7 0.9164 2.1242 -1.2323 C.ar 1 <1> -0.0209 8 C8 2.8814 1.0335 -0.1357 C.2 1 <1> 0.1831 9 C9 3.3137 0.0320 0.8646 C.2 1 <1> 0.1288 10 C10 2.4016 -0.6655 1.5552 C.2 1 <1> 0.1117 11 S11 3.3589 -1.7177 2.6085 S.3 1 <1> -0.0165 12 N12 4.8964 -1.2170 2.1170 N.am 1 <1> -0.2402 13 C13 4.7236 -0.2833 1.1857 C.2 1 <1> 0.2557 14 O14 5.6675 0.2776 0.6313 O.2 1 <1> -0.3245 15 N15 1.0614 -0.5049 1.3886 N.pl3 1 <1> -0.2752 16 C16 0.1334 -1.3147 2.1911 C.3 1 <1> 0.0457 17 C17 -1.1477 -1.7517 1.5684 C.3 1 <1> -0.0264 18 C18 -1.1529 -0.6999 2.6237 C.3 1 <1> -0.0264 19 O19 3.6914 1.6911 -0.7870 O.2 1 <1> -0.3388 20 N20 -2.7434 1.6505 -0.7782 N.pl3 1 <1> -0.3057 21 C21 -3.5283 0.8311 -1.7128 C.3 1 <1> 0.0636 22 C22 -4.8053 0.2524 -1.0757 C.3 1 <1> -0.0140 23 N23 -5.5883 1.3166 -0.4310 N.4 1 <1> 0.2297 24 C24 -4.8007 2.0282 0.5860 C.3 1 <1> -0.0140 25 C25 -3.5235 2.6391 -0.0199 C.3 1 <1> 0.0636 26 H26 -1.5208 -0.0238 0.8964 H 1 <1> 0.0614 27 H27 1.5966 2.7237 -1.8264 H 1 <1> 0.0604 28 H28 5.7710 -1.5583 2.4614 H 1 <1> 0.2065 29 H29 0.6846 -1.9777 2.8742 H 1 <1> 0.0572 30 H30 -1.3780 -1.4767 0.5286 H 1 <1> 0.0290 31 H31 -1.5596 -2.7465 1.7933 H 1 <1> 0.0290 32 H32 -1.3691 0.3458 2.3597 H 1 <1> 0.0290 33 H33 -1.5507 -0.9240 3.6244 H 1 <1> 0.0290 34 H34 -3.8272 1.4530 -2.5694 H 1 <1> 0.0561 35 H35 -2.9091 -0.0100 -2.0579 H 1 <1> 0.0561 36 H36 -5.4249 -0.2170 -1.8540 H 1 <1> 0.0833 37 H37 -4.5317 -0.4926 -0.3141 H 1 <1> 0.0833 38 H38 -5.8821 1.9828 -1.1281 H 1 <1> 0.2015 39 H39 -6.3944 0.9113 0.0184 H 1 <1> 0.2015 40 H40 -5.4060 2.8414 1.0128 H 1 <1> 0.0833 41 H41 -4.5068 1.3239 1.3782 H 1 <1> 0.0833 42 H42 -3.8023 3.4547 -0.7033 H 1 <1> 0.0561 43 H43 -2.8900 3.0288 0.7904 H 1 <1> 0.0561 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 12 1 13 12 13 1 14 13 9 1 15 13 14 2 16 10 15 1 17 15 5 1 18 15 16 1 19 16 17 1 20 17 18 1 21 18 16 1 22 8 19 2 23 3 20 1 24 20 21 1 25 21 22 1 26 22 23 1 27 23 24 1 28 24 25 1 29 25 20 1 30 4 26 1 31 7 27 1 32 12 28 1 33 16 29 1 34 17 30 1 35 17 31 1 36 18 32 1 37 18 33 1 38 21 34 1 39 21 35 1 40 22 36 1 41 22 37 1 42 23 38 1 43 23 39 1 44 24 40 1 45 24 41 1 46 25 42 1 47 25 43 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 69 71 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:42 2004 @MOLECULE 69 71 1 126 128 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -1.8212 -4.7915 -2.7802 N.4 1 <1> 0.2351 2 C2 -1.4157 -3.4652 -2.2931 C.3 1 <1> 0.0124 3 C3 -0.9100 -2.6064 -3.4669 C.3 1 <1> 0.1482 4 C4 -0.2356 -1.3199 -2.9554 C.3 1 <1> 0.1909 5 O5 0.8068 -1.6023 -2.0181 O.3 1 <1> -0.3454 6 C6 0.2955 -2.2540 -0.8525 C.3 1 <1> 0.0642 7 C7 -0.3396 -3.6128 -1.2014 C.3 1 <1> 0.0190 8 C8 1.4134 -2.4485 0.1678 C.3 1 <1> -0.0384 9 O9 0.2886 -0.5736 -4.0568 O.3 1 <1> -0.3421 10 C10 0.7944 0.7001 -3.6484 C.3 1 <1> 0.0953 11 C11 -0.1751 1.7971 -4.1261 C.3 1 <1> 0.0129 12 C12 -0.9959 2.4692 -3.0098 C.3 1 <1> 0.0832 13 C13 -0.9707 4.0079 -3.0690 C.3 1 <1> 0.0815 14 C14 -0.6165 4.6905 -1.7695 C.2 1 <1> 0.2602 15 O15 0.3412 5.6267 -1.6002 O.3 1 <1> -0.2965 16 C16 1.3765 5.5805 -0.6148 C.3 1 <1> 0.0982 17 C17 2.8032 5.7906 -1.1557 C.3 1 <1> 0.1152 18 C18 3.8130 4.7200 -0.7063 C.3 1 <1> 0.0989 19 C19 4.6529 4.1447 -1.8630 C.3 1 <1> 0.0535 20 C20 4.7243 2.6394 -1.9637 C.2 1 <1> 0.1317 21 C21 4.3860 1.8869 -3.2287 C.3 1 <1> 0.0276 22 C22 3.3311 0.7731 -3.1060 C.3 1 <1> -0.0083 23 C23 2.2308 0.8590 -4.1805 C.3 1 <1> 0.0938 24 O24 2.4767 -0.1236 -5.1899 O.3 1 <1> -0.3742 25 C25 2.7810 0.4715 -6.4541 C.3 1 <1> 0.0373 26 C26 2.3536 2.1853 -4.9252 C.3 1 <1> -0.0333 27 C27 3.9341 2.8831 -4.2927 C.3 1 <1> -0.0516 28 O28 5.0672 2.0094 -0.9892 O.2 1 <1> -0.3379 29 C29 6.0700 4.7034 -1.7727 C.3 1 <1> -0.0492 30 O30 4.6903 5.2867 0.2705 O.3 1 <1> -0.3877 31 O31 3.2760 7.0838 -0.7697 O.3 1 <1> -0.3838 32 C32 2.7683 5.8489 -2.6801 C.3 1 <1> -0.0313 33 C33 1.0890 6.6179 0.4696 C.3 1 <1> -0.0275 34 C34 0.9100 5.9144 1.8119 C.3 1 <1> -0.0630 35 O35 -1.2547 4.3660 -0.7816 O.2 1 <1> -0.2961 36 C36 -2.3245 4.5174 -3.5553 C.3 1 <1> -0.0458 37 O37 -2.3513 2.0212 -3.0930 O.3 1 <1> -0.3463 38 C38 -2.9931 2.0158 -1.8151 C.3 1 <1> 0.1627 39 O39 -2.2032 1.2822 -0.8756 O.3 1 <1> -0.3458 40 C40 -2.7704 1.3376 0.4359 C.3 1 <1> 0.0860 41 C41 -4.1681 0.6930 0.4832 C.3 1 <1> 0.1179 42 C42 -5.0995 1.3242 -0.5681 C.3 1 <1> 0.0978 43 C43 -4.4095 1.4244 -1.9411 C.3 1 <1> 0.0296 44 O44 -6.3001 0.5555 -0.6805 O.3 1 <1> -0.3743 45 C45 -7.4630 1.3313 -0.3796 C.3 1 <1> 0.0373 46 C46 -5.5431 2.7092 -0.1060 C.3 1 <1> -0.0333 47 O47 -4.0484 -0.7082 0.2240 O.3 1 <1> -0.2949 48 C48 -4.4945 -1.5672 1.1651 C.2 1 <1> 0.3320 49 O49 -5.0152 -1.1407 2.1826 O.2 1 <1> -0.2948 50 N50 -4.3664 -2.8784 0.9830 N.am 1 <1> -0.2838 51 C51 -2.8515 2.7870 0.9063 C.3 1 <1> -0.0363 52 C52 -1.1231 1.2148 -5.1706 C.3 1 <1> -0.0576 53 O53 -2.0155 -2.2567 -4.3038 O.3 1 <1> -0.3813 54 C54 -3.2490 -5.0008 -2.5004 C.3 1 <1> -0.0430 55 C55 -1.0313 -5.8266 -2.0980 C.3 1 <1> -0.0430 56 H56 -2.3152 -3.0227 -1.8701 H 1 <1> 0.0879 57 H57 -0.1904 -3.1812 -4.0463 H 1 <1> 0.0702 58 H58 -0.9780 -0.6686 -2.4989 H 1 <1> 0.0939 59 H59 -0.4376 -1.6166 -0.3625 H 1 <1> 0.0596 60 H60 0.8201 0.7027 -2.5607 H 1 <1> 0.0629 61 H61 0.3803 2.5565 -4.6726 H 1 <1> 0.0350 62 H62 -0.6140 2.1448 -2.0440 H 1 <1> 0.0614 63 H63 -0.2780 4.3275 -3.8447 H 1 <1> 0.0491 64 H64 1.3281 4.6310 -0.0859 H 1 <1> 0.0612 65 H65 4.2801 4.5446 -2.8037 H 1 <1> 0.0452 66 H66 5.2988 1.4654 -3.6445 H 1 <1> 0.0427 67 H67 -3.0522 3.0599 -1.5151 H 1 <1> 0.0911 68 H68 -2.1104 0.8442 1.1463 H 1 <1> 0.0619 69 H69 -4.5957 0.8385 1.4730 H 1 <1> 0.0628 70 H70 -1.6535 -4.8578 -3.7719 H 1 <1> 0.2031 71 H71 0.4396 -4.2951 -1.5718 H 1 <1> 0.0346 72 H72 -0.8122 -4.0358 -0.3027 H 1 <1> 0.0346 73 H73 1.0036 -2.9503 1.0568 H 1 <1> 0.0255 74 H74 2.2089 -3.0748 -0.2622 H 1 <1> 0.0255 75 H75 1.8240 -1.4723 0.4650 H 1 <1> 0.0255 76 H76 3.2590 3.8952 -0.2344 H 1 <1> 0.0634 77 H77 3.8292 -0.2023 -3.2082 H 1 <1> 0.0305 78 H78 2.8486 0.8463 -2.1202 H 1 <1> 0.0305 79 H79 2.9607 -0.3252 -7.1910 H 1 <1> 0.0524 80 H80 1.9348 1.0877 -6.7920 H 1 <1> 0.0524 81 H81 3.6858 1.0912 -6.3689 H 1 <1> 0.0524 82 H82 3.3818 2.2908 -5.3017 H 1 <1> 0.0258 83 H83 1.6570 2.2035 -5.7762 H 1 <1> 0.0258 84 H84 2.1345 3.0201 -4.2432 H 1 <1> 0.0258 85 H85 4.6878 3.6795 -4.3808 H 1 <1> 0.0241 86 H86 3.8342 2.3756 -5.2634 H 1 <1> 0.0241 87 H87 2.9721 3.3309 -4.0029 H 1 <1> 0.0241 88 H88 6.6700 4.2930 -2.5983 H 1 <1> 0.0241 89 H89 6.0470 5.7999 -1.8573 H 1 <1> 0.0241 90 H90 6.5285 4.4105 -0.8167 H 1 <1> 0.0241 91 H91 4.1719 5.6412 0.9833 H 1 <1> 0.2099 92 H92 2.6480 7.7391 -1.0502 H 1 <1> 0.2104 93 H93 2.0446 6.6161 -2.9927 H 1 <1> 0.0259 94 H94 3.7625 6.1152 -3.0682 H 1 <1> 0.0259 95 H95 2.4558 4.8754 -3.0857 H 1 <1> 0.0259 96 H96 1.9314 7.3211 0.5458 H 1 <1> 0.0287 97 H97 0.1653 7.1640 0.2279 H 1 <1> 0.0287 98 H98 0.7036 6.6678 2.5864 H 1 <1> 0.0231 99 H99 0.0632 5.2143 1.7585 H 1 <1> 0.0231 100 H100 1.8294 5.3715 2.0764 H 1 <1> 0.0231 101 H101 -2.3002 5.6164 -3.5954 H 1 <1> 0.0243 102 H102 -2.5326 4.1268 -4.5623 H 1 <1> 0.0243 103 H103 -3.1160 4.2019 -2.8597 H 1 <1> 0.0243 104 H104 -4.3286 0.4202 -2.3827 H 1 <1> 0.0343 105 H105 -5.0012 2.0772 -2.5997 H 1 <1> 0.0343 106 H106 -8.3543 0.6946 -0.4808 H 1 <1> 0.0524 107 H107 -7.4066 1.7069 0.6527 H 1 <1> 0.0524 108 H108 -7.5435 2.1743 -1.0816 H 1 <1> 0.0524 109 H109 -6.0332 2.6196 0.8747 H 1 <1> 0.0258 110 H110 -4.6693 3.3705 -0.0106 H 1 <1> 0.0258 111 H111 -6.2579 3.1338 -0.8262 H 1 <1> 0.0258 112 H112 -4.6969 -3.5147 1.6801 H 1 <1> 0.1816 113 H113 -3.9396 -3.2280 0.1490 H 1 <1> 0.1816 114 H114 -3.2893 2.8121 1.9151 H 1 <1> 0.0255 115 H115 -1.8439 3.2267 0.9421 H 1 <1> 0.0255 116 H116 -3.4900 3.3676 0.2242 H 1 <1> 0.0255 117 H117 -0.5309 0.7365 -5.9647 H 1 <1> 0.0234 118 H118 -1.7751 0.4603 -4.7063 H 1 <1> 0.0234 119 H119 -1.7329 2.0167 -5.6123 H 1 <1> 0.0234 120 H120 -2.4295 -3.0520 -4.6178 H 1 <1> 0.2103 121 H121 -3.5440 -5.9948 -2.8678 H 1 <1> 0.0778 122 H122 -3.4300 -4.9513 -1.4166 H 1 <1> 0.0778 123 H123 -3.8483 -4.2360 -3.0160 H 1 <1> 0.0778 124 H124 0.0351 -5.6627 -2.3125 H 1 <1> 0.0778 125 H125 -1.1916 -5.7655 -1.0115 H 1 <1> 0.0778 126 H126 -1.3214 -6.8223 -2.4645 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 56 1 3 2 3 1 4 3 57 1 5 3 4 1 6 4 58 1 7 4 5 1 8 5 6 1 9 6 59 1 10 6 7 1 11 7 2 1 12 6 8 1 13 4 9 1 14 9 10 1 15 10 60 1 16 10 11 1 17 11 61 1 18 11 12 1 19 12 62 1 20 12 13 1 21 13 63 1 22 13 14 1 23 14 15 1 24 15 16 1 25 16 64 1 26 16 17 1 27 17 18 1 28 18 19 1 29 19 65 1 30 19 20 1 31 20 21 1 32 21 66 1 33 21 22 1 34 22 23 1 35 23 10 1 36 23 24 1 37 24 25 1 38 23 26 1 39 21 27 1 40 20 28 2 41 19 29 1 42 18 30 1 43 17 31 1 44 17 32 1 45 16 33 1 46 33 34 1 47 14 35 2 48 13 36 1 49 12 37 1 50 37 38 1 51 38 67 1 52 38 39 1 53 39 40 1 54 40 68 1 55 40 41 1 56 41 69 1 57 41 42 1 58 42 43 1 59 43 38 1 60 42 44 1 61 44 45 1 62 42 46 1 63 41 47 1 64 47 48 1 65 48 49 2 66 48 50 1 67 40 51 1 68 11 52 1 69 3 53 1 70 1 54 1 71 1 55 1 72 1 70 1 73 7 71 1 74 7 72 1 75 8 73 1 76 8 74 1 77 8 75 1 78 18 76 1 79 22 77 1 80 22 78 1 81 25 79 1 82 25 80 1 83 25 81 1 84 26 82 1 85 26 83 1 86 26 84 1 87 27 85 1 88 27 86 1 89 27 87 1 90 29 88 1 91 29 89 1 92 29 90 1 93 30 91 1 94 31 92 1 95 32 93 1 96 32 94 1 97 32 95 1 98 33 96 1 99 33 97 1 100 34 98 1 101 34 99 1 102 34 100 1 103 36 101 1 104 36 102 1 105 36 103 1 106 43 104 1 107 43 105 1 108 45 106 1 109 45 107 1 110 45 108 1 111 46 109 1 112 46 110 1 113 46 111 1 114 50 112 1 115 50 113 1 116 51 114 1 117 51 115 1 118 51 116 1 119 52 117 1 120 52 118 1 121 52 119 1 122 53 120 1 123 54 121 1 124 54 122 1 125 54 123 1 126 55 124 1 127 55 125 1 128 55 126 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 69 71 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:42 2004 @MOLECULE 69 71 1 123 125 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -6.0183 0.5138 0.4300 N.4 1 <1> 0.2351 2 C2 -4.8344 1.0574 -0.2510 C.3 1 <1> 0.0124 3 C3 -3.7693 1.4579 0.7864 C.3 1 <1> 0.1482 4 C4 -2.6381 2.2684 0.1269 C.3 1 <1> 0.1909 5 O5 -3.1409 3.4044 -0.5814 O.3 1 <1> -0.3454 6 C6 -4.0016 3.0097 -1.6530 C.3 1 <1> 0.0642 7 C7 -5.2383 2.2547 -1.1314 C.3 1 <1> 0.0190 8 C8 -4.4380 4.2364 -2.4490 C.3 1 <1> -0.0384 9 O9 -1.6984 2.6898 1.1191 O.3 1 <1> -0.3421 10 C10 -0.3933 2.8901 0.5700 C.3 1 <1> 0.0951 11 C11 0.6418 2.8188 1.7080 C.3 1 <1> 0.0129 12 C12 1.5223 1.5553 1.7067 C.3 1 <1> 0.0832 13 C13 3.0269 1.8537 1.8436 C.3 1 <1> 0.0815 14 C14 3.9059 1.1862 0.8131 C.2 1 <1> 0.2602 15 O15 4.8218 1.7998 0.0339 O.3 1 <1> -0.2965 16 C16 4.9051 1.6860 -1.3891 C.3 1 <1> 0.0982 17 C17 4.9687 3.0240 -2.1491 C.3 1 <1> 0.1152 18 C18 3.9535 3.1463 -3.2989 C.3 1 <1> 0.0989 19 C19 3.1608 4.4676 -3.2798 C.3 1 <1> 0.0535 20 C20 1.6585 4.3569 -3.3900 C.2 1 <1> 0.1317 21 C21 0.7160 4.9972 -2.3986 C.3 1 <1> 0.0276 22 C22 -0.3220 4.0721 -1.7390 C.3 1 <1> -0.0086 23 C23 -0.3789 4.2197 -0.2070 C.3 1 <1> 0.0907 24 O24 -1.5262 4.9940 0.1521 O.3 1 <1> -0.3862 25 C25 0.7971 5.0709 0.2631 C.3 1 <1> -0.0336 26 C26 1.5339 5.6826 -1.3078 C.3 1 <1> -0.0516 27 O27 1.1902 3.7285 -4.3118 O.2 1 <1> -0.3379 28 C28 3.6748 5.3705 -4.3974 C.3 1 <1> -0.0492 29 O29 4.6447 3.0348 -4.5458 O.3 1 <1> -0.3877 30 O30 6.2905 3.2239 -2.6570 O.3 1 <1> -0.3838 31 C31 4.7700 4.1776 -1.1702 C.3 1 <1> -0.0313 32 C32 6.1205 0.8366 -1.7581 C.3 1 <1> -0.0275 33 C33 5.6608 -0.4109 -2.5073 C.3 1 <1> -0.0630 34 O34 3.7764 -0.0186 0.6716 O.2 1 <1> -0.2961 35 C35 3.4959 1.4582 3.2408 C.3 1 <1> -0.0458 36 O36 1.1163 0.7025 2.7804 O.3 1 <1> -0.3463 37 C37 1.6767 -0.6080 2.6649 C.3 1 <1> 0.1627 38 O38 2.4086 -0.7194 1.4415 O.3 1 <1> -0.3458 39 C39 3.0609 -1.9879 1.3396 C.3 1 <1> 0.0860 40 C40 2.0519 -3.1511 1.3215 C.3 1 <1> 0.1179 41 C41 1.1180 -3.0867 2.5442 C.3 1 <1> 0.0978 42 C42 0.5608 -1.6659 2.7504 C.3 1 <1> 0.0296 43 O43 0.0416 -4.0145 2.3853 O.3 1 <1> -0.3743 44 C44 0.0080 -4.9814 3.4383 C.3 1 <1> 0.0373 45 C45 1.8660 -3.5391 3.7950 C.3 1 <1> -0.0333 46 O46 1.2686 -3.0752 0.1275 O.3 1 <1> -0.2949 47 C47 1.2904 -4.1315 -0.7129 C.2 1 <1> 0.3320 48 O48 1.9355 -5.1263 -0.4257 O.2 1 <1> -0.2948 49 N49 0.6085 -4.0876 -1.8539 N.am 1 <1> -0.2838 50 C50 4.0364 -2.1655 2.4996 C.3 1 <1> -0.0363 51 C51 -0.0737 2.9356 3.0508 C.3 1 <1> -0.0576 52 O52 -3.2193 0.2765 1.3752 O.3 1 <1> -0.3813 53 C53 -6.3611 -0.7924 -0.1509 C.3 1 <1> -0.0430 54 C54 -7.1489 1.4377 0.2597 C.3 1 <1> -0.0430 55 H55 -4.4597 0.2482 -0.8743 H 1 <1> 0.0879 56 H56 -4.2355 2.0609 1.5628 H 1 <1> 0.0702 57 H57 -2.0711 1.6315 -0.5488 H 1 <1> 0.0939 58 H58 -3.4553 2.3855 -2.3571 H 1 <1> 0.0596 59 H59 -0.2079 2.0743 -0.1256 H 1 <1> 0.0629 60 H60 1.2772 3.7014 1.6735 H 1 <1> 0.0350 61 H61 1.3521 1.0050 0.7837 H 1 <1> 0.0614 62 H62 3.1856 2.9296 1.8103 H 1 <1> 0.0491 63 H63 4.0609 1.1045 -1.7538 H 1 <1> 0.0612 64 H64 3.2559 2.3129 -3.2468 H 1 <1> 0.0634 65 H65 3.4094 5.0159 -2.3735 H 1 <1> 0.0452 66 H66 0.1974 5.8209 -2.8848 H 1 <1> 0.0427 67 H67 2.3517 -0.7113 3.5119 H 1 <1> 0.0911 68 H68 3.6764 -2.0172 0.4429 H 1 <1> 0.0619 69 H69 2.5936 -4.0946 1.3347 H 1 <1> 0.0628 70 H70 -5.8297 0.4115 1.4149 H 1 <1> 0.2031 71 H71 -5.8545 2.9374 -0.5279 H 1 <1> 0.0346 72 H72 -5.8218 1.8776 -1.9842 H 1 <1> 0.0346 73 H73 -5.0984 3.9155 -3.2681 H 1 <1> 0.0255 74 H74 -4.9879 4.9307 -1.7967 H 1 <1> 0.0255 75 H75 -3.5577 4.7397 -2.8751 H 1 <1> 0.0255 76 H76 -1.3181 4.3112 -2.1398 H 1 <1> 0.0305 77 H77 -0.0658 3.0275 -1.9696 H 1 <1> 0.0305 78 H78 -1.5107 5.8121 -0.3306 H 1 <1> 0.2103 79 H79 0.8000 6.0179 -0.2964 H 1 <1> 0.0258 80 H80 0.6966 5.2894 1.3364 H 1 <1> 0.0258 81 H81 1.7425 4.5410 0.0752 H 1 <1> 0.0258 82 H82 2.2760 6.3440 -1.7788 H 1 <1> 0.0241 83 H83 0.8737 6.2847 -0.6663 H 1 <1> 0.0241 84 H84 2.0589 4.9286 -0.7030 H 1 <1> 0.0241 85 H85 3.1093 6.3139 -4.3843 H 1 <1> 0.0241 86 H86 4.7413 5.5901 -4.2417 H 1 <1> 0.0241 87 H87 3.5312 4.8804 -5.3716 H 1 <1> 0.0241 88 H88 5.1331 2.2201 -4.5569 H 1 <1> 0.2099 89 H89 6.9114 3.1470 -1.9421 H 1 <1> 0.2104 90 H90 5.4991 4.0826 -0.3520 H 1 <1> 0.0259 91 H91 4.9307 5.1371 -1.6835 H 1 <1> 0.0259 92 H92 3.7539 4.1425 -0.7503 H 1 <1> 0.0259 93 H93 6.7954 1.4134 -2.4075 H 1 <1> 0.0287 94 H94 6.6511 0.5283 -0.8453 H 1 <1> 0.0287 95 H95 6.5412 -1.0163 -2.7690 H 1 <1> 0.0231 96 H96 4.9931 -1.0074 -1.8684 H 1 <1> 0.0231 97 H97 5.1373 -0.1223 -3.4307 H 1 <1> 0.0231 98 H98 4.5707 1.6737 3.3321 H 1 <1> 0.0243 99 H99 2.9487 2.0383 3.9984 H 1 <1> 0.0243 100 H100 3.3314 0.3825 3.4012 H 1 <1> 0.0243 101 H101 -0.1836 -1.4494 1.9701 H 1 <1> 0.0343 102 H102 0.0934 -1.5982 3.7438 H 1 <1> 0.0343 103 H103 -0.8349 -5.6673 3.2679 H 1 <1> 0.0524 104 H104 0.9439 -5.5593 3.4469 H 1 <1> 0.0524 105 H105 -0.1304 -4.4773 4.4061 H 1 <1> 0.0524 106 H106 2.2569 -4.5542 3.6310 H 1 <1> 0.0258 107 H107 2.7073 -2.8594 3.9954 H 1 <1> 0.0258 108 H108 1.1821 -3.5535 4.6564 H 1 <1> 0.0258 109 H109 0.6246 -4.8700 -2.4764 H 1 <1> 0.1816 110 H110 0.0797 -3.2722 -2.0893 H 1 <1> 0.1816 111 H111 4.5290 -3.1446 2.4065 H 1 <1> 0.0255 112 H112 4.8013 -1.3756 2.4708 H 1 <1> 0.0255 113 H113 3.4935 -2.1272 3.4555 H 1 <1> 0.0255 114 H114 -0.7005 3.8395 3.0452 H 1 <1> 0.0234 115 H115 -0.7146 2.0563 3.2120 H 1 <1> 0.0234 116 H116 0.6637 3.0162 3.8630 H 1 <1> 0.0234 117 H117 -3.9192 -0.2214 1.7812 H 1 <1> 0.2103 118 H118 -7.2473 -1.1918 0.3639 H 1 <1> 0.0778 119 H119 -6.5894 -0.6788 -1.2209 H 1 <1> 0.0778 120 H120 -5.5237 -1.4932 -0.0184 H 1 <1> 0.0778 121 H121 -6.8843 2.4119 0.6967 H 1 <1> 0.0778 122 H122 -7.3655 1.5722 -0.8103 H 1 <1> 0.0778 123 H123 -8.0367 1.0431 0.7754 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 55 1 3 2 3 1 4 3 56 1 5 3 4 1 6 4 57 1 7 4 5 1 8 5 6 1 9 6 58 1 10 6 7 1 11 7 2 1 12 6 8 1 13 4 9 1 14 9 10 1 15 10 59 1 16 10 11 1 17 11 60 1 18 11 12 1 19 12 61 1 20 12 13 1 21 13 62 1 22 13 14 1 23 14 15 1 24 15 16 1 25 16 63 1 26 16 17 1 27 17 18 1 28 18 64 1 29 18 19 1 30 19 65 1 31 19 20 1 32 20 21 1 33 21 66 1 34 21 22 1 35 22 23 1 36 23 10 1 37 23 24 1 38 23 25 1 39 21 26 1 40 20 27 2 41 19 28 1 42 18 29 1 43 17 30 1 44 17 31 1 45 16 32 1 46 32 33 1 47 14 34 2 48 13 35 1 49 12 36 1 50 36 37 1 51 37 67 1 52 37 38 1 53 38 39 1 54 39 68 1 55 39 40 1 56 40 69 1 57 40 41 1 58 41 42 1 59 42 37 1 60 41 43 1 61 43 44 1 62 41 45 1 63 40 46 1 64 46 47 1 65 47 48 2 66 47 49 1 67 39 50 1 68 11 51 1 69 3 52 1 70 1 53 1 71 1 54 1 72 1 70 1 73 7 71 1 74 7 72 1 75 8 73 1 76 8 74 1 77 8 75 1 78 22 76 1 79 22 77 1 80 24 78 1 81 25 79 1 82 25 80 1 83 25 81 1 84 26 82 1 85 26 83 1 86 26 84 1 87 28 85 1 88 28 86 1 89 28 87 1 90 29 88 1 91 30 89 1 92 31 90 1 93 31 91 1 94 31 92 1 95 32 93 1 96 32 94 1 97 33 95 1 98 33 96 1 99 33 97 1 100 35 98 1 101 35 99 1 102 35 100 1 103 42 101 1 104 42 102 1 105 44 103 1 106 44 104 1 107 44 105 1 108 45 106 1 109 45 107 1 110 45 108 1 111 49 109 1 112 49 110 1 113 50 111 1 114 50 112 1 115 50 113 1 116 51 114 1 117 51 115 1 118 51 116 1 119 52 117 1 120 53 118 1 121 53 119 1 122 53 120 1 123 54 121 1 124 54 122 1 125 54 123 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 32 36 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:42 2004 @MOLECULE 32 36 1 52 56 1 0 0 SMALL GASTEIGER @ATOM 1 F1 1.4911 1.7372 1.1755 F 1 <1> -0.2346 2 C2 0.1884 1.5324 0.8866 C.ar 1 <1> 0.1240 3 C3 -0.1747 0.5743 -0.0674 C.ar 1 <1> 0.0700 4 C4 -1.5257 0.3618 -0.3670 C.ar 1 <1> -0.0153 5 C5 -2.5135 1.1075 0.2874 C.ar 1 <1> 0.0614 6 C6 -2.1504 2.0656 1.2415 C.ar 1 <1> 0.0482 7 C7 -0.7994 2.2780 1.5411 C.ar 1 <1> -0.0211 8 C8 -3.2274 2.8306 1.9086 C.2 1 <1> 0.1712 9 C9 -4.6198 2.5223 1.5131 C.2 1 <1> 0.0583 10 C10 -4.8653 1.5850 0.5874 C.2 1 <1> 0.0216 11 N11 -3.8751 0.8824 -0.0252 N.pl3 1 <1> -0.2897 12 C12 -4.2259 -0.1303 -1.0313 C.3 1 <1> 0.0435 13 C13 -3.3870 -1.3581 -1.1246 C.3 1 <1> -0.0267 14 C14 -3.3129 -0.3223 -2.1930 C.3 1 <1> -0.0267 15 C15 -5.7442 3.2510 2.1417 C.2 1 <1> 0.0821 16 O16 -5.5211 4.1300 2.9578 O.co2 1 <1> -0.5388 17 O17 -6.9883 2.9500 1.8194 O.co2 1 <1> -0.5388 18 O18 -2.9760 3.6863 2.7556 O.2 1 <1> -0.3406 19 N19 0.8236 -0.1793 -0.7289 N.pl3 1 <1> -0.3141 20 C20 1.3527 -1.4860 -0.3121 C.3 1 <1> 0.0252 21 C21 2.2300 -2.0502 -1.4451 C.3 1 <1> -0.0129 22 C22 2.6968 -0.7826 -2.1845 C.3 1 <1> 0.0597 23 C23 1.5285 0.1959 -1.9630 C.3 1 <1> 0.0425 24 N24 2.9416 -1.0353 -3.6118 N.2 1 <1> -0.3002 25 C25 4.1432 -0.9816 -4.1557 C.2 1 <1> 0.0309 26 C26 5.3199 -0.6550 -3.3197 C.ar 1 <1> 0.0070 27 C27 5.7865 0.6633 -3.2523 C.ar 1 <1> -0.0417 28 C28 6.8997 0.9723 -2.4615 C.ar 1 <1> -0.0220 29 C29 7.5462 -0.0369 -1.7380 C.ar 1 <1> 0.1153 30 C30 7.0797 -1.3552 -1.8054 C.ar 1 <1> -0.0220 31 C31 5.9665 -1.6642 -2.5962 C.ar 1 <1> -0.0417 32 F32 8.6196 0.2610 -0.9755 F 1 <1> -0.2274 33 H33 -1.8069 -0.3801 -1.1056 H 1 <1> 0.0614 34 H34 -0.5182 3.0198 2.2799 H 1 <1> 0.0604 35 H35 -5.8990 1.3776 0.3148 H 1 <1> 0.0736 36 H36 -5.3156 -0.1785 -1.1729 H 1 <1> 0.0569 37 H37 -2.5337 -1.4966 -0.4445 H 1 <1> 0.0289 38 H38 -3.8533 -2.3299 -1.3439 H 1 <1> 0.0289 39 H39 -2.4175 0.3094 -2.2882 H 1 <1> 0.0289 40 H40 -3.7371 -0.5239 -3.1876 H 1 <1> 0.0289 41 H41 1.9659 -1.3718 0.5939 H 1 <1> 0.0508 42 H42 0.5240 -2.1829 -0.1187 H 1 <1> 0.0508 43 H43 3.0932 -2.6034 -1.0467 H 1 <1> 0.0302 44 H44 1.6486 -2.6968 -2.1188 H 1 <1> 0.0302 45 H45 3.6260 -0.3911 -1.7450 H 1 <1> 0.0521 46 H46 1.9117 1.2218 -1.8598 H 1 <1> 0.0525 47 H47 0.8267 0.1409 -2.8082 H 1 <1> 0.0525 48 H48 4.2686 -1.1776 -5.2196 H 1 <1> 0.0973 49 H49 5.2858 1.4448 -3.8124 H 1 <1> 0.0663 50 H50 7.2610 1.9930 -2.4094 H 1 <1> 0.0680 51 H51 7.5804 -2.1366 -1.2453 H 1 <1> 0.0680 52 H52 5.6052 -2.6849 -2.6483 H 1 <1> 0.0663 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 1 15 13 14 1 16 14 12 1 17 9 15 1 18 15 16 1 19 15 17 1 20 8 18 2 21 3 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 19 1 27 22 24 1 28 24 25 2 29 25 26 1 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 31 26 ar 36 29 32 1 37 4 33 1 38 7 34 1 39 10 35 1 40 12 36 1 41 13 37 1 42 13 38 1 43 14 39 1 44 14 40 1 45 20 41 1 46 20 42 1 47 21 43 1 48 21 44 1 49 22 45 1 50 23 46 1 51 23 47 1 52 25 48 1 53 27 49 1 54 28 50 1 55 30 51 1 56 31 52 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 20 22 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:42 2004 @MOLECULE 20 22 1 38 40 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.1509 0.8863 -0.7106 N.am 1 <1> -0.2023 2 N2 1.7805 -0.1231 0.0648 N.pl3 1 <1> -0.2220 3 C3 1.1160 -0.3829 1.3500 C.3 1 <1> 0.0482 4 C4 -0.3939 -0.5989 1.1374 C.3 1 <1> -0.0189 5 C5 -1.0269 0.6226 0.4454 C.3 1 <1> 0.0443 6 C6 -0.1181 1.2614 -0.5774 C.2 1 <1> 0.2166 7 O7 -0.5617 2.1491 -1.3041 O.2 1 <1> -0.3364 8 C8 -2.3454 0.2193 -0.2132 C.3 1 <1> -0.0153 9 C9 -3.3336 -0.1949 0.8508 C.ar 1 <1> -0.0465 10 C10 -3.5351 -1.5521 1.1288 C.ar 1 <1> -0.0585 11 C11 -4.4513 -1.9361 2.1153 C.ar 1 <1> -0.0615 12 C12 -5.1659 -0.9628 2.8238 C.ar 1 <1> -0.0617 13 C13 -4.9644 0.3945 2.5458 C.ar 1 <1> -0.0615 14 C14 -4.0482 0.7784 1.5593 C.ar 1 <1> -0.0585 15 C15 3.1255 0.2461 0.3037 C.ar 1 <1> 0.0580 16 C16 3.4257 1.5289 0.7772 C.ar 1 <1> -0.0445 17 C17 4.7564 1.8942 1.0136 C.ar 1 <1> -0.0694 18 C18 5.7868 0.9766 0.7765 C.ar 1 <1> -0.0714 19 C19 5.4866 -0.3062 0.3030 C.ar 1 <1> -0.0694 20 C20 4.1559 -0.6715 0.0666 C.ar 1 <1> -0.0445 21 H21 1.7010 1.3480 -1.4065 H 1 <1> 0.2085 22 H22 1.5401 -1.2883 1.8085 H 1 <1> 0.0531 23 H23 1.2577 0.4782 2.0196 H 1 <1> 0.0531 24 H24 -0.5528 -1.4827 0.5022 H 1 <1> 0.0293 25 H25 -0.8851 -0.7435 2.1109 H 1 <1> 0.0293 26 H26 -1.2546 1.3729 1.2168 H 1 <1> 0.0414 27 H27 -2.7597 1.0718 -0.7713 H 1 <1> 0.0322 28 H28 -2.1785 -0.6288 -0.8935 H 1 <1> 0.0322 29 H29 -2.9817 -2.3057 0.5802 H 1 <1> 0.0620 30 H30 -4.6074 -2.9870 2.3305 H 1 <1> 0.0618 31 H31 -5.8753 -1.2601 3.5877 H 1 <1> 0.0618 32 H32 -5.5178 1.1481 3.0944 H 1 <1> 0.0618 33 H33 -3.8921 1.8293 1.3441 H 1 <1> 0.0620 34 H34 2.6278 2.2393 0.9608 H 1 <1> 0.0587 35 H35 4.9889 2.8875 1.3802 H 1 <1> 0.0565 36 H36 6.8171 1.2594 0.9596 H 1 <1> 0.0564 37 H37 6.2845 -1.0166 0.1194 H 1 <1> 0.0565 38 H38 3.9234 -1.6648 -0.3000 H 1 <1> 0.0587 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 6 7 2 8 5 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 9 ar 16 2 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 15 ar 23 1 21 1 24 3 22 1 25 3 23 1 26 4 24 1 27 4 25 1 28 5 26 1 29 8 27 1 30 8 28 1 31 10 29 1 32 11 30 1 33 12 31 1 34 13 32 1 35 14 33 1 36 16 34 1 37 17 35 1 38 18 36 1 39 19 37 1 40 20 38 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 18 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:42 2004 @MOLECULE 18 19 1 29 30 1 0 0 SMALL GASTEIGER @ATOM 1 F1 4.5444 1.8526 0.6605 F 1 <1> -0.2313 2 C2 3.3186 1.4175 0.2989 C.ar 1 <1> 0.1118 3 C3 3.1875 0.4441 -0.6987 C.ar 1 <1> -0.0163 4 C4 1.9163 -0.0071 -1.0737 C.ar 1 <1> -0.0282 5 C5 0.7763 0.5152 -0.4511 C.ar 1 <1> 0.0690 6 C6 0.9075 1.4886 0.5465 C.ar 1 <1> 0.0577 7 C7 2.1786 1.9398 0.9215 C.ar 1 <1> -0.0137 8 C8 -0.3243 2.0127 1.1777 C.2 1 <1> 0.1753 9 C9 -1.6136 1.4631 0.7022 C.2 1 <1> 0.0596 10 C10 -1.6346 0.5312 -0.2604 C.2 1 <1> 0.0225 11 N11 -0.5022 0.0500 -0.8399 N.pl3 1 <1> -0.2895 12 C12 -0.6086 -0.9727 -1.8904 C.3 1 <1> 0.0303 13 C13 -0.2577 -2.3388 -1.3077 C.3 1 <1> -0.0437 14 C14 -2.8832 1.9441 1.2916 C.2 1 <1> 0.0823 15 O15 -2.8681 2.8181 2.1427 O.co2 1 <1> -0.5388 16 O16 -4.0318 1.4275 0.8963 O.co2 1 <1> -0.5388 17 O17 -0.2785 2.8686 2.0599 O.2 1 <1> -0.3393 18 C18 4.4170 -0.1192 -1.3703 C.3 1 <1> -0.0373 19 H19 1.8147 -0.7608 -1.8461 H 1 <1> 0.0644 20 H20 2.2801 2.6936 1.6939 H 1 <1> 0.0653 21 H21 -2.5968 0.1437 -0.5919 H 1 <1> 0.0738 22 H22 -1.6378 -1.0044 -2.2773 H 1 <1> 0.0532 23 H23 0.0920 -0.7432 -2.7067 H 1 <1> 0.0532 24 H24 -0.3397 -3.0978 -2.0997 H 1 <1> 0.0250 25 H25 0.7737 -2.3299 -0.9256 H 1 <1> 0.0250 26 H26 -0.9561 -2.5911 -0.4962 H 1 <1> 0.0250 27 H27 5.3101 0.3582 -0.9409 H 1 <1> 0.0278 28 H28 4.4738 -1.2043 -1.1995 H 1 <1> 0.0278 29 H29 4.3835 0.0893 -2.4498 H 1 <1> 0.0278 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 1 15 9 14 1 16 14 15 1 17 14 16 1 18 8 17 2 19 3 18 1 20 4 19 1 21 7 20 1 22 10 21 1 23 12 22 1 24 12 23 1 25 13 24 1 26 13 25 1 27 13 26 1 28 18 27 1 29 18 28 1 30 18 29 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 25 28 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:42 2004 @MOLECULE 25 28 1 44 47 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -2.5411 2.1900 -1.6012 F 1 <1> -0.2284 2 C2 -1.4116 1.7310 -1.0214 C.ar 1 <1> 0.1483 3 C3 -1.4674 0.7127 -0.0623 C.ar 1 <1> 0.1472 4 N4 -0.3449 0.2587 0.5117 N.ar 1 <1> -0.2488 5 C5 0.8612 0.7512 0.1983 C.ar 1 <1> 0.1384 6 C6 0.9899 1.7707 -0.7526 C.ar 1 <1> 0.0724 7 C7 -0.1653 2.2655 -1.3696 C.ar 1 <1> -0.0114 8 C8 2.3467 2.2761 -1.0589 C.2 1 <1> 0.1763 9 C9 3.4773 1.6594 -0.3295 C.2 1 <1> 0.0601 10 C10 3.2509 0.6870 0.5643 C.2 1 <1> 0.0269 11 N11 2.0037 0.2233 0.8451 N.pl3 1 <1> -0.2698 12 C12 1.8392 -0.8468 1.8395 C.3 1 <1> 0.0479 13 C13 0.7588 -1.8509 1.6291 C.3 1 <1> -0.0260 14 C14 0.6274 -0.8299 2.7062 C.3 1 <1> -0.0260 15 C15 4.8606 2.1177 -0.5878 C.2 1 <1> 0.0823 16 O16 5.0664 3.0157 -1.3875 O.co2 1 <1> -0.5388 17 O17 5.8718 1.5547 0.0471 O.co2 1 <1> -0.5388 18 O18 2.5271 3.1701 -1.8842 O.2 1 <1> -0.3397 19 N19 -2.7173 0.1592 0.3033 N.pl3 1 <1> -0.2906 20 C20 -3.6300 0.6679 1.3373 C.3 1 <1> 0.0710 21 C21 -4.9705 -0.0821 1.2275 C.3 1 <1> 0.0003 22 C22 -4.5670 -1.4203 0.5810 C.3 1 <1> 0.0208 23 C23 -3.3493 -1.0335 -0.2788 C.3 1 <1> 0.0360 24 C24 -4.2188 -2.4783 1.6240 C.3 1 <1> -0.0554 25 N25 -5.6044 -0.2729 2.5400 N.4 1 <1> 0.2224 26 H26 -0.0955 3.0546 -2.1096 H 1 <1> 0.0618 27 H27 4.1004 0.2502 1.0872 H 1 <1> 0.0748 28 H28 2.8122 -1.1432 2.2583 H 1 <1> 0.0577 29 H29 0.1121 -1.7881 0.7416 H 1 <1> 0.0290 30 H30 0.9242 -2.9044 1.8988 H 1 <1> 0.0290 31 H31 -0.0997 -0.0108 2.6046 H 1 <1> 0.0290 32 H32 0.7124 -1.1271 3.7618 H 1 <1> 0.0290 33 H33 -3.2019 0.4940 2.3355 H 1 <1> 0.0573 34 H34 -3.8067 1.7431 1.1871 H 1 <1> 0.0573 35 H35 -5.6761 0.4667 0.5865 H 1 <1> 0.0873 36 H36 -5.3806 -1.8157 -0.0448 H 1 <1> 0.0373 37 H37 -2.6201 -1.8569 -0.2897 H 1 <1> 0.0521 38 H38 -3.6715 -0.8042 -1.3052 H 1 <1> 0.0521 39 H39 -5.1204 -2.7164 2.2074 H 1 <1> 0.0235 40 H40 -3.8623 -3.3923 1.1266 H 1 <1> 0.0235 41 H41 -3.4436 -2.0944 2.3035 H 1 <1> 0.0235 42 H42 -5.8490 0.6280 2.9204 H 1 <1> 0.1998 43 H43 -6.4416 -0.8254 2.4403 H 1 <1> 0.1998 44 H44 -4.9630 -0.7311 3.1682 H 1 <1> 0.1998 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 1 15 13 14 1 16 14 12 1 17 9 15 1 18 15 16 1 19 15 17 1 20 8 18 2 21 3 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 19 1 27 22 24 1 28 21 25 1 29 7 26 1 30 10 27 1 31 12 28 1 32 13 29 1 33 13 30 1 34 14 31 1 35 14 32 1 36 20 33 1 37 20 34 1 38 21 35 1 39 22 36 1 40 23 37 1 41 23 38 1 42 24 39 1 43 24 40 1 44 24 41 1 45 25 42 1 46 25 43 1 47 25 44 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 17 18 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:42 2004 @MOLECULE 17 18 1 37 38 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.6999 0.1280 -0.8889 N.am 1 <1> -0.2023 2 N2 1.7541 -0.7094 -0.4375 N.pl3 1 <1> -0.2220 3 C3 1.7260 -0.9683 1.0093 C.3 1 <1> 0.0482 4 C4 0.3223 -1.4300 1.4429 C.3 1 <1> -0.0192 5 C5 -0.7375 -0.3777 1.0673 C.3 1 <1> 0.0404 6 C6 -0.4488 0.3124 -0.2443 C.2 1 <1> 0.2163 7 O7 -1.2953 1.0624 -0.7278 O.2 1 <1> -0.3364 8 C8 -2.1189 -1.0289 1.0170 C.3 1 <1> -0.0406 9 C9 -3.1946 0.0561 1.0403 C.3 1 <1> -0.0525 10 C10 -4.5333 -0.5624 1.4406 C.3 1 <1> -0.0559 11 C11 -5.6187 0.5098 1.4092 C.3 1 <1> -0.0653 12 C12 2.9942 -0.1202 -0.7798 C.ar 1 <1> 0.0580 13 C13 3.2422 1.2214 -0.4659 C.ar 1 <1> -0.0445 14 C14 4.4692 1.8043 -0.8046 C.ar 1 <1> -0.0694 15 C15 5.4482 1.0456 -1.4572 C.ar 1 <1> -0.0714 16 C16 5.2002 -0.2960 -1.7711 C.ar 1 <1> -0.0694 17 C17 3.9733 -0.8789 -1.4324 C.ar 1 <1> -0.0445 18 H18 0.8305 0.6138 -1.7532 H 1 <1> 0.2085 19 H19 2.4490 -1.7594 1.2569 H 1 <1> 0.0531 20 H20 1.9774 -0.0465 1.5543 H 1 <1> 0.0531 21 H21 0.0733 -2.3742 0.9365 H 1 <1> 0.0293 22 H22 0.3030 -1.5729 2.5334 H 1 <1> 0.0293 23 H23 -0.7568 0.3860 1.8587 H 1 <1> 0.0411 24 H24 -2.2224 -1.6130 0.0907 H 1 <1> 0.0274 25 H25 -2.2547 -1.6836 1.8904 H 1 <1> 0.0274 26 H26 -2.9270 0.8310 1.7737 H 1 <1> 0.0265 27 H27 -3.2942 0.5042 0.0407 H 1 <1> 0.0265 28 H28 -4.8014 -1.3612 0.7335 H 1 <1> 0.0263 29 H29 -4.4657 -0.9707 2.4597 H 1 <1> 0.0263 30 H30 -6.5783 0.0565 1.6984 H 1 <1> 0.0230 31 H31 -5.3734 1.3128 2.1197 H 1 <1> 0.0230 32 H32 -5.7091 0.9224 0.3936 H 1 <1> 0.0230 33 H33 2.4842 1.8089 0.0394 H 1 <1> 0.0587 34 H34 4.6612 2.8431 -0.5615 H 1 <1> 0.0565 35 H35 6.3982 1.4969 -1.7194 H 1 <1> 0.0564 36 H36 5.9582 -0.8835 -2.2764 H 1 <1> 0.0565 37 H37 3.7813 -1.9177 -1.6754 H 1 <1> 0.0587 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 6 7 2 8 5 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 2 12 1 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 12 ar 19 1 18 1 20 3 19 1 21 3 20 1 22 4 21 1 23 4 22 1 24 5 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 10 29 1 31 11 30 1 32 11 31 1 33 11 32 1 34 13 33 1 35 14 34 1 36 15 35 1 37 16 36 1 38 17 37 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 24 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:42 2004 @MOLECULE 22 24 1 42 44 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.7068 -0.0923 -0.9864 N.am 1 <1> -0.2023 2 N2 3.0370 -0.5647 -0.8319 N.pl3 1 <1> -0.2220 3 C3 3.3093 -1.1442 0.4913 C.3 1 <1> 0.0483 4 C4 2.2258 -2.1757 0.8568 C.3 1 <1> -0.0171 5 C5 0.8282 -1.5294 0.8334 C.3 1 <1> 0.0637 6 C6 0.6707 -0.4973 -0.2575 C.2 1 <1> 0.2185 7 O7 -0.4415 -0.0200 -0.4770 O.2 1 <1> -0.3363 8 C8 -0.2402 -2.6111 0.6812 C.3 1 <1> 0.0605 9 O9 -1.5374 -2.0148 0.7635 O.3 1 <1> -0.3743 10 C10 -2.5813 -2.9864 0.6576 C.3 1 <1> 0.0727 11 C11 -3.9217 -2.2938 0.7197 C.ar 1 <1> -0.0219 12 C12 -4.5317 -2.0592 1.9577 C.ar 1 <1> -0.0564 13 C13 -5.7745 -1.4171 2.0153 C.ar 1 <1> -0.0614 14 C14 -6.4071 -1.0095 0.8348 C.ar 1 <1> -0.0617 15 C15 -5.7970 -1.2440 -0.4033 C.ar 1 <1> -0.0614 16 C16 -4.5543 -1.8861 -0.4608 C.ar 1 <1> -0.0564 17 C17 3.9383 0.5005 -1.0668 C.ar 1 <1> 0.0580 18 C18 3.7270 1.7434 -0.4581 C.ar 1 <1> -0.0445 19 C19 4.6188 2.7973 -0.6905 C.ar 1 <1> -0.0694 20 C20 5.7219 2.6083 -1.5316 C.ar 1 <1> -0.0714 21 C21 5.9332 1.3654 -2.1403 C.ar 1 <1> -0.0694 22 C22 5.0414 0.3115 -1.9079 C.ar 1 <1> -0.0445 23 H23 1.5370 0.5939 -1.6937 H 1 <1> 0.2085 24 H24 4.2864 -1.6492 0.4792 H 1 <1> 0.0531 25 H25 3.3079 -0.3481 1.2504 H 1 <1> 0.0531 26 H26 2.2427 -3.0000 0.1287 H 1 <1> 0.0294 27 H27 2.4150 -2.5646 1.8682 H 1 <1> 0.0294 28 H28 0.6649 -1.0323 1.8009 H 1 <1> 0.0434 29 H29 -0.1360 -3.1032 -0.2970 H 1 <1> 0.0569 30 H30 -0.1376 -3.3528 1.4870 H 1 <1> 0.0569 31 H31 -2.4997 -3.5186 -0.3016 H 1 <1> 0.0610 32 H32 -2.5112 -3.7015 1.4904 H 1 <1> 0.0610 33 H33 -4.0418 -2.3747 2.8718 H 1 <1> 0.0621 34 H34 -6.2469 -1.2356 2.9739 H 1 <1> 0.0618 35 H35 -7.3693 -0.5123 0.8794 H 1 <1> 0.0618 36 H36 -6.2868 -0.9284 -1.3174 H 1 <1> 0.0618 37 H37 -4.0819 -2.0676 -1.4194 H 1 <1> 0.0621 38 H38 2.8729 1.8898 0.1932 H 1 <1> 0.0587 39 H39 4.4552 3.7597 -0.2192 H 1 <1> 0.0565 40 H40 6.4124 3.4243 -1.7115 H 1 <1> 0.0564 41 H41 6.7873 1.2190 -2.7916 H 1 <1> 0.0565 42 H42 5.2050 -0.6509 -2.3792 H 1 <1> 0.0587 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 6 7 2 8 5 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 11 ar 18 2 17 1 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 17 ar 25 1 23 1 26 3 24 1 27 3 25 1 28 4 26 1 29 4 27 1 30 5 28 1 31 8 29 1 32 8 30 1 33 10 31 1 34 10 32 1 35 12 33 1 36 13 34 1 37 14 35 1 38 15 36 1 39 16 37 1 40 18 38 1 41 19 39 1 42 20 40 1 43 21 41 1 44 22 42 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 17 18 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:42 2004 @MOLECULE 17 18 1 37 38 1 0 0 SMALL GASTEIGER @ATOM 1 N1 2.0095 1.3454 -0.3655 N.am 1 <1> -0.2025 2 N2 1.3165 0.3725 -1.1334 N.pl3 1 <1> -0.2218 3 C3 0.1291 -0.1994 -0.4825 C.3 1 <1> 0.0508 4 C4 -0.7706 0.8975 0.1169 C.3 1 <1> -0.0102 5 C5 0.0428 1.7945 1.0683 C.3 1 <1> 0.0316 6 C6 1.4752 2.0215 0.6476 C.2 1 <1> 0.2134 7 O7 2.1594 2.8456 1.2521 O.2 1 <1> -0.3367 8 C8 -1.9388 0.2618 0.8692 C.3 1 <1> -0.0478 9 C9 -2.8655 -0.4363 -0.1252 C.3 1 <1> -0.0530 10 C10 -4.2281 -0.6693 0.5257 C.3 1 <1> -0.0559 11 C11 -5.1412 -1.4012 -0.4538 C.3 1 <1> -0.0653 12 C12 2.2099 -0.6754 -1.4590 C.ar 1 <1> 0.0581 13 C13 2.9374 -1.3146 -0.4480 C.ar 1 <1> -0.0445 14 C14 3.8213 -2.3514 -0.7701 C.ar 1 <1> -0.0694 15 C15 3.9776 -2.7490 -2.1033 C.ar 1 <1> -0.0714 16 C16 3.2501 -2.1099 -3.1144 C.ar 1 <1> -0.0694 17 C17 2.3663 -1.0731 -2.7922 C.ar 1 <1> -0.0445 18 H18 2.9625 1.5348 -0.6021 H 1 <1> 0.2085 19 H19 -0.4572 -0.7614 -1.2243 H 1 <1> 0.0534 20 H20 0.4468 -0.8693 0.3300 H 1 <1> 0.0534 21 H21 -1.1818 1.5127 -0.6970 H 1 <1> 0.0326 22 H22 -0.4465 2.7780 1.1255 H 1 <1> 0.0378 23 H23 0.0591 1.3252 2.0630 H 1 <1> 0.0378 24 H24 -1.5605 -0.4820 1.5858 H 1 <1> 0.0269 25 H25 -2.5075 1.0391 1.4005 H 1 <1> 0.0269 26 H26 -2.9998 0.1946 -1.0162 H 1 <1> 0.0265 27 H27 -2.4384 -1.4078 -0.4145 H 1 <1> 0.0265 28 H28 -4.1094 -1.2848 1.4296 H 1 <1> 0.0263 29 H29 -4.6867 0.2958 0.7867 H 1 <1> 0.0263 30 H30 -6.1193 -1.5648 0.0223 H 1 <1> 0.0230 31 H31 -5.2813 -0.7948 -1.3607 H 1 <1> 0.0230 32 H32 -4.7040 -2.3754 -0.7179 H 1 <1> 0.0230 33 H33 2.8163 -1.0067 0.5843 H 1 <1> 0.0587 34 H34 4.3846 -2.8463 0.0127 H 1 <1> 0.0565 35 H35 4.6620 -3.5518 -2.3527 H 1 <1> 0.0564 36 H36 3.3711 -2.4178 -4.1467 H 1 <1> 0.0565 37 H37 1.8030 -0.5782 -3.5750 H 1 <1> 0.0587 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 6 7 2 8 4 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 2 12 1 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 12 ar 19 1 18 1 20 3 19 1 21 3 20 1 22 4 21 1 23 5 22 1 24 5 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 10 29 1 31 11 30 1 32 11 31 1 33 11 32 1 34 13 33 1 35 14 34 1 36 15 35 1 37 16 36 1 38 17 37 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 19 18 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:42 2004 @MOLECULE 19 18 1 34 33 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.7027 -1.4308 0.5953 N.4 1 <1> 0.2245 2 C2 0.7110 -0.4564 0.1177 C.3 1 <1> 0.0313 3 C3 1.2167 0.1966 -1.1678 C.3 1 <1> 0.1306 4 O4 1.2703 -0.7811 -2.2099 O.3 1 <1> -0.3833 5 C5 2.6142 0.7682 -0.9332 C.3 1 <1> 0.1257 6 O6 2.6974 1.2943 0.3939 O.3 1 <1> -0.3837 7 C7 2.8839 1.8842 -1.9414 C.3 1 <1> -0.0061 8 N8 4.2400 2.4130 -1.7359 N.4 1 <1> 0.2204 9 C9 -0.6115 -1.1698 -0.1595 C.3 1 <1> 0.1002 10 O10 -0.4316 -2.1123 -1.2198 O.3 1 <1> -0.3861 11 C11 -1.6688 -0.1435 -0.5641 C.3 1 <1> -0.0177 12 C12 -3.0590 -0.6924 -0.2469 C.3 1 <1> -0.0142 13 C13 -4.0863 0.3976 -0.4387 C.2 1 <1> 0.0435 14 O14 -3.7401 1.5001 -0.8299 O.co2 1 <1> -0.5464 15 O15 -5.3589 0.1576 -0.1831 O.co2 1 <1> -0.5464 16 H16 0.5587 0.3078 0.8770 H 1 <1> 0.0902 17 H17 0.5408 0.9986 -1.4574 H 1 <1> 0.0679 18 H18 3.3539 -0.0198 -1.0579 H 1 <1> 0.0675 19 H19 -0.9372 -1.6914 0.7381 H 1 <1> 0.0651 20 H20 2.5717 -0.9530 0.7758 H 1 <1> 0.1999 21 H21 1.3803 -1.8592 1.4488 H 1 <1> 0.1999 22 H22 1.8564 -2.1372 -0.1071 H 1 <1> 0.1999 23 H23 0.3986 -1.1318 -2.3501 H 1 <1> 0.2102 24 H24 3.5683 1.6477 0.5325 H 1 <1> 0.2101 25 H25 2.8073 1.4887 -2.9650 H 1 <1> 0.0840 26 H26 2.1587 2.6989 -1.7989 H 1 <1> 0.0840 27 H27 4.4103 3.1482 -2.4042 H 1 <1> 0.1995 28 H28 4.3246 2.7898 -0.8048 H 1 <1> 0.1995 29 H29 4.9190 1.6808 -1.8734 H 1 <1> 0.1995 30 H30 -1.2572 -2.5516 -1.3865 H 1 <1> 0.2100 31 H31 -1.5175 0.7895 -0.0015 H 1 <1> 0.0294 32 H32 -1.6022 0.0548 -1.6440 H 1 <1> 0.0294 33 H33 -3.2942 -1.5265 -0.9243 H 1 <1> 0.0309 34 H34 -3.0951 -1.0358 0.7975 H 1 <1> 0.0309 @BOND 1 2 1 1 2 2 16 1 3 2 3 1 4 3 17 1 5 3 4 1 6 3 5 1 7 5 18 1 8 5 6 1 9 5 7 1 10 7 8 1 11 2 9 1 12 9 19 1 13 9 10 1 14 9 11 1 15 11 12 1 16 12 13 1 17 13 14 1 18 13 15 1 19 1 20 1 20 1 21 1 21 1 22 1 22 4 23 1 23 6 24 1 24 7 25 1 25 7 26 1 26 8 27 1 27 8 28 1 28 8 29 1 29 10 30 1 30 11 31 1 31 11 32 1 32 12 33 1 33 12 34 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 17 18 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:42 2004 @MOLECULE 17 18 1 35 36 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.4095 0.3592 0.4354 N.am 1 <1> -0.2023 2 N2 0.6000 0.9047 -0.4010 N.pl3 1 <1> -0.2220 3 C3 0.7802 0.1747 -1.6641 C.3 1 <1> 0.0482 4 C4 -0.5771 -0.0292 -2.3625 C.3 1 <1> -0.0189 5 C5 -1.5547 -0.7846 -1.4431 C.3 1 <1> 0.0440 6 C6 -1.4073 -0.4119 0.0127 C.2 1 <1> 0.2166 7 O7 -2.2289 -0.8312 0.8264 O.2 1 <1> -0.3364 8 C8 -2.9918 -0.5354 -1.8987 C.3 1 <1> -0.0198 9 C9 -3.9403 -1.3199 -1.0241 C.2 1 <1> -0.0788 10 C10 -3.9432 -2.6590 -1.0716 C.2 1 <1> -0.0997 11 C11 -4.8856 -0.5953 -0.0959 C.3 1 <1> -0.0440 12 C12 1.8269 0.9235 0.3037 C.ar 1 <1> 0.0580 13 C13 2.2672 -0.2245 0.9732 C.ar 1 <1> -0.0445 14 C14 3.4811 -0.2060 1.6704 C.ar 1 <1> -0.0694 15 C15 4.2547 0.9605 1.6981 C.ar 1 <1> -0.0714 16 C16 3.8144 2.1085 1.0285 C.ar 1 <1> -0.0694 17 C17 2.6005 2.0900 0.3313 C.ar 1 <1> -0.0445 18 H18 -0.3672 0.5699 1.4120 H 1 <1> 0.2085 19 H19 1.4372 0.7503 -2.3327 H 1 <1> 0.0531 20 H20 1.2231 -0.8114 -1.4607 H 1 <1> 0.0531 21 H21 -1.0139 0.9496 -2.6096 H 1 <1> 0.0293 22 H22 -0.4333 -0.6182 -3.2803 H 1 <1> 0.0293 23 H23 -1.3548 -1.8617 -1.5425 H 1 <1> 0.0414 24 H24 -3.2303 0.5349 -1.8120 H 1 <1> 0.0318 25 H25 -3.1148 -0.8638 -2.9413 H 1 <1> 0.0318 26 H26 -4.6273 -3.2247 -0.4408 H 1 <1> 0.0534 27 H27 -3.2615 -3.1816 -1.7410 H 1 <1> 0.0534 28 H28 -5.4883 -1.3355 0.4508 H 1 <1> 0.0274 29 H29 -4.3144 0.0056 0.6269 H 1 <1> 0.0274 30 H30 -5.5568 0.0546 -0.6765 H 1 <1> 0.0274 31 H31 1.6682 -1.1277 0.9517 H 1 <1> 0.0587 32 H32 3.8220 -1.0949 2.1888 H 1 <1> 0.0565 33 H33 5.1946 0.9749 2.2380 H 1 <1> 0.0564 34 H34 4.4134 3.0117 1.0499 H 1 <1> 0.0565 35 H35 2.2596 2.9789 -0.1871 H 1 <1> 0.0587 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 6 7 2 8 5 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 2 12 1 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 12 ar 19 1 18 1 20 3 19 1 21 3 20 1 22 4 21 1 23 4 22 1 24 5 23 1 25 8 24 1 26 8 25 1 27 10 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 11 30 1 32 13 31 1 33 14 32 1 34 15 33 1 35 16 34 1 36 17 35 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 21 22 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:42 2004 @MOLECULE 21 22 1 40 41 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -5.5462 -1.6139 -0.8111 N.am 1 <1> -0.1663 2 O2 -5.3847 -1.8473 -2.1411 O.3 1 <1> -0.2945 3 C3 -6.4822 -2.4345 -0.0292 C.3 1 <1> 0.0537 4 C4 -4.8571 -0.6433 -0.2177 C.2 1 <1> 0.2420 5 O5 -4.9872 -0.4461 0.9893 O.2 1 <1> -0.3261 6 C6 -3.9150 0.2165 -1.0260 C.3 1 <1> 0.0695 7 C7 -4.3233 1.6809 -0.8944 C.3 1 <1> -0.0473 8 C8 -2.5060 0.0388 -0.5130 C.ar 1 <1> -0.0262 9 C9 -1.5835 -0.7157 -1.2476 C.ar 1 <1> -0.0485 10 C10 -0.2771 -0.8805 -0.7720 C.ar 1 <1> -0.0279 11 C11 0.1068 -0.2907 0.4383 C.ar 1 <1> 0.0690 12 C12 -0.8157 0.4638 1.1729 C.ar 1 <1> -0.0279 13 C13 -2.1221 0.6286 0.6973 C.ar 1 <1> -0.0485 14 O14 1.3852 -0.4519 0.9038 O.3 1 <1> -0.3553 15 C15 2.3584 0.5336 0.5481 C.3 1 <1> 0.0679 16 C16 3.6995 0.1476 1.1247 C.ar 1 <1> -0.0247 17 C17 4.0476 0.5523 2.4190 C.ar 1 <1> -0.0567 18 C18 5.2911 0.1944 2.9536 C.ar 1 <1> -0.0614 19 C19 6.1864 -0.5680 2.1940 C.ar 1 <1> -0.0617 20 C20 5.8383 -0.9727 0.8997 C.ar 1 <1> -0.0614 21 C21 4.5949 -0.6148 0.3651 C.ar 1 <1> -0.0567 22 H22 -5.9469 -2.5683 -2.3991 H 1 <1> 0.2137 23 H23 -6.4705 -2.0931 1.0164 H 1 <1> 0.0543 24 H24 -7.5009 -2.3263 -0.4299 H 1 <1> 0.0543 25 H25 -6.1754 -3.4902 -0.0647 H 1 <1> 0.0543 26 H26 -3.9467 -0.0865 -2.0829 H 1 <1> 0.0475 27 H27 -5.3501 1.8015 -1.2700 H 1 <1> 0.0243 28 H28 -4.2902 1.9861 0.1619 H 1 <1> 0.0243 29 H29 -3.6478 2.3135 -1.4889 H 1 <1> 0.0243 30 H30 -1.8807 -1.1723 -2.1847 H 1 <1> 0.0659 31 H31 0.4371 -1.4647 -1.3408 H 1 <1> 0.0678 32 H32 -0.5185 0.9204 2.1100 H 1 <1> 0.0678 33 H33 -2.8363 1.2128 1.2661 H 1 <1> 0.0659 34 H34 2.4456 0.5936 -0.5468 H 1 <1> 0.0576 35 H35 2.0643 1.5122 0.9551 H 1 <1> 0.0576 36 H36 3.3544 1.1427 3.0072 H 1 <1> 0.0621 37 H37 5.5606 0.5077 3.9557 H 1 <1> 0.0618 38 H38 7.1492 -0.8450 2.6080 H 1 <1> 0.0618 39 H39 6.5315 -1.5631 0.3116 H 1 <1> 0.0618 40 H40 4.3254 -0.9280 -0.6371 H 1 <1> 0.0621 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 6 8 1 8 8 9 ar 9 9 10 ar 10 10 11 ar 11 11 12 ar 12 12 13 ar 13 13 8 ar 14 11 14 1 15 14 15 1 16 15 16 1 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 20 21 ar 22 21 16 ar 23 2 22 1 24 3 23 1 25 3 24 1 26 3 25 1 27 6 26 1 28 7 27 1 29 7 28 1 30 7 29 1 31 9 30 1 32 10 31 1 33 12 32 1 34 13 33 1 35 15 34 1 36 15 35 1 37 17 36 1 38 18 37 1 39 19 38 1 40 20 39 1 41 21 40 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 21 23 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:43 2004 @MOLECULE 21 23 1 39 41 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -2.3466 1.4854 -1.1409 S.3 1 <1> -0.1387 2 C2 -1.2437 0.9412 0.2007 C.3 1 <1> 0.0045 3 C3 0.2089 1.0377 -0.2633 C.3 1 <1> 0.0483 4 C4 1.1534 0.8974 0.9450 C.3 1 <1> -0.0186 5 C5 2.5625 0.4756 0.4890 C.3 1 <1> 0.0482 6 N6 2.5000 -0.7882 -0.2594 N.pl3 1 <1> -0.2220 7 N7 1.5271 -0.7925 -1.2937 N.am 1 <1> -0.2023 8 C8 0.4708 0.0141 -1.3422 C.2 1 <1> 0.2169 9 O9 -0.3109 -0.0757 -2.2876 O.2 1 <1> -0.3364 10 C10 3.7716 -1.0612 -0.8167 C.ar 1 <1> 0.0580 11 C11 4.1855 -0.3944 -1.9761 C.ar 1 <1> -0.0445 12 C12 5.4436 -0.6645 -2.5276 C.ar 1 <1> -0.0694 13 C13 6.2879 -1.6014 -1.9197 C.ar 1 <1> -0.0714 14 C14 5.8740 -2.2681 -0.7603 C.ar 1 <1> -0.0694 15 C15 4.6159 -1.9980 -0.2088 C.ar 1 <1> -0.0445 16 C16 -4.0262 1.4222 -0.5862 C.ar 1 <1> 0.0045 17 C17 -4.7642 0.2403 -0.7221 C.ar 1 <1> -0.0456 18 C18 -6.0928 0.1903 -0.2833 C.ar 1 <1> -0.0566 19 C19 -6.6833 1.3221 0.2912 C.ar 1 <1> -0.0574 20 C20 -5.9453 2.5040 0.4271 C.ar 1 <1> -0.0566 21 C21 -4.6168 2.5541 -0.0117 C.ar 1 <1> -0.0456 22 H22 -1.3800 1.5870 1.0807 H 1 <1> 0.0371 23 H23 -1.4645 -0.1036 0.4644 H 1 <1> 0.0371 24 H24 0.3723 2.0283 -0.7128 H 1 <1> 0.0418 25 H25 1.2284 1.8628 1.4668 H 1 <1> 0.0294 26 H26 0.7626 0.1304 1.6297 H 1 <1> 0.0294 27 H27 2.9866 1.2516 -0.1652 H 1 <1> 0.0531 28 H28 3.2077 0.3326 1.3683 H 1 <1> 0.0531 29 H29 1.6446 -1.4489 -2.0389 H 1 <1> 0.2085 30 H30 3.5318 0.3310 -2.4468 H 1 <1> 0.0587 31 H31 5.7640 -0.1482 -3.4253 H 1 <1> 0.0565 32 H32 7.2620 -1.8106 -2.3467 H 1 <1> 0.0564 33 H33 6.5277 -2.9935 -0.2896 H 1 <1> 0.0565 34 H34 4.2955 -2.5142 0.6889 H 1 <1> 0.0587 35 H35 -4.3070 -0.6361 -1.1670 H 1 <1> 0.0651 36 H36 -6.6642 -0.7248 -0.3884 H 1 <1> 0.0641 37 H37 -7.7120 1.2834 0.6308 H 1 <1> 0.0641 38 H38 -6.4025 3.3803 0.8721 H 1 <1> 0.0641 39 H39 -4.0454 3.4693 0.0934 H 1 <1> 0.0651 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 3 1 9 8 9 2 10 6 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 10 ar 17 1 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 16 ar 24 2 22 1 25 2 23 1 26 3 24 1 27 4 25 1 28 4 26 1 29 5 27 1 30 5 28 1 31 7 29 1 32 11 30 1 33 12 31 1 34 13 32 1 35 14 33 1 36 15 34 1 37 17 35 1 38 18 36 1 39 19 37 1 40 20 38 1 41 21 39 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 13 12 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:43 2004 @MOLECULE 13 12 1 36 35 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.5724 0.3498 1.5051 N.am 1 <1> -0.2899 2 C2 0.6029 0.1095 0.4266 C.3 1 <1> 0.0434 3 C3 -0.8133 0.3307 0.9562 C.3 1 <1> -0.0280 4 C4 -1.8261 -0.1523 -0.0810 C.3 1 <1> -0.0508 5 C5 -3.2420 0.0533 0.4556 C.3 1 <1> -0.0532 6 C6 -4.2536 -0.4701 -0.5629 C.3 1 <1> -0.0559 7 C7 -5.6686 -0.2248 -0.0467 C.3 1 <1> -0.0653 8 C8 0.8722 1.0749 -0.7241 C.3 1 <1> -0.0398 9 C9 0.7413 -1.3264 -0.0712 C.3 1 <1> -0.0398 10 C10 2.8715 0.1705 1.2836 C.2 1 <1> 0.2389 11 O11 3.2609 -0.2057 0.1791 O.2 1 <1> -0.3327 12 C12 3.8684 0.4286 2.3880 C.3 1 <1> 0.0435 13 N13 5.2301 0.2055 1.8810 N.4 1 <1> 0.2261 14 H14 1.2552 0.6481 2.4053 H 1 <1> 0.1794 15 H15 -0.9570 -0.2388 1.8862 H 1 <1> 0.0290 16 H16 -0.9786 1.4020 1.1432 H 1 <1> 0.0290 17 H17 -1.7108 0.4234 -1.0112 H 1 <1> 0.0266 18 H18 -1.6732 -1.2230 -0.2812 H 1 <1> 0.0266 19 H19 -3.3675 -0.4993 1.3983 H 1 <1> 0.0265 20 H20 -3.4260 1.1250 0.6217 H 1 <1> 0.0265 21 H21 -4.1271 0.0580 -1.5195 H 1 <1> 0.0263 22 H22 -4.1104 -1.5508 -0.7093 H 1 <1> 0.0263 23 H23 -6.3901 -0.6042 -0.7853 H 1 <1> 0.0230 24 H24 -5.8179 -0.7555 0.9051 H 1 <1> 0.0230 25 H25 -5.8346 0.8533 0.0949 H 1 <1> 0.0230 26 H26 0.1429 0.8884 -1.5262 H 1 <1> 0.0254 27 H27 0.7642 2.1128 -0.3761 H 1 <1> 0.0254 28 H28 1.8866 0.9151 -1.1182 H 1 <1> 0.0254 29 H29 0.0129 -1.4977 -0.8774 H 1 <1> 0.0254 30 H30 1.7555 -1.4912 -0.4639 H 1 <1> 0.0254 31 H31 0.5384 -2.0294 0.7501 H 1 <1> 0.0254 32 H32 3.7828 1.4699 2.7320 H 1 <1> 0.0929 33 H33 3.6833 -0.2596 3.2259 H 1 <1> 0.0929 34 H34 5.8893 0.3796 2.6234 H 1 <1> 0.2000 35 H35 5.3294 -0.7484 1.5709 H 1 <1> 0.2000 36 H36 5.4206 0.8364 1.1183 H 1 <1> 0.2000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 2 8 1 8 2 9 1 9 1 10 1 10 10 11 2 11 10 12 1 12 12 13 1 13 1 14 1 14 3 15 1 15 3 16 1 16 4 17 1 17 4 18 1 18 5 19 1 19 5 20 1 20 6 21 1 21 6 22 1 22 7 23 1 23 7 24 1 24 7 25 1 25 8 26 1 26 8 27 1 27 8 28 1 28 9 29 1 29 9 30 1 30 9 31 1 31 12 32 1 32 12 33 1 33 13 34 1 34 13 35 1 35 13 36 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 20 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:43 2004 @MOLECULE 20 19 1 37 36 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.1112 2.0457 -0.9661 N.4 1 <1> 0.2245 2 C2 0.1521 1.0524 -0.4619 C.3 1 <1> 0.0313 3 C3 0.6803 0.4488 0.8387 C.3 1 <1> 0.1306 4 O4 0.7032 1.4538 1.8558 O.3 1 <1> -0.3833 5 C5 2.0954 -0.0826 0.6157 C.3 1 <1> 0.1258 6 O6 2.1951 -0.6361 -0.6990 O.3 1 <1> -0.3837 7 C7 2.4013 -1.1660 1.6490 C.3 1 <1> -0.0046 8 N8 3.7736 -1.6555 1.4541 N.4 1 <1> 0.2267 9 C9 4.1330 -2.5587 2.5568 C.3 1 <1> -0.0448 10 C10 -1.1923 1.7297 -0.1999 C.3 1 <1> 0.1002 11 O11 -1.0416 2.7035 0.8364 O.3 1 <1> -0.3861 12 C12 -2.2157 0.6805 0.2320 C.3 1 <1> -0.0177 13 C13 -3.6230 1.1749 -0.0995 C.3 1 <1> -0.0142 14 C14 -4.6139 0.0568 0.1197 C.2 1 <1> 0.0435 15 O15 -4.2320 -1.0234 0.5389 O.co2 1 <1> -0.5464 16 O16 -5.8934 0.2481 -0.1424 O.co2 1 <1> -0.5464 17 H17 0.0233 0.2646 -1.2012 H 1 <1> 0.0902 18 H18 0.0312 -0.3671 1.1497 H 1 <1> 0.0679 19 H19 2.8094 0.7315 0.7216 H 1 <1> 0.0675 20 H20 -1.5356 2.2182 -1.1095 H 1 <1> 0.0651 21 H21 1.9949 1.5916 -1.1364 H 1 <1> 0.1999 22 H22 0.7740 2.4418 -1.8295 H 1 <1> 0.1999 23 H23 1.2430 2.7743 -0.2821 H 1 <1> 0.1999 24 H24 -0.1793 1.7793 1.9889 H 1 <1> 0.2102 25 H25 3.0769 -0.9642 -0.8304 H 1 <1> 0.2101 26 H26 2.3125 -0.7498 2.6633 H 1 <1> 0.0840 27 H27 1.7027 -2.0067 1.5261 H 1 <1> 0.0840 28 H28 3.8357 -2.1615 0.5846 H 1 <1> 0.2012 29 H29 4.4157 -0.8786 1.4463 H 1 <1> 0.2012 30 H30 5.1605 -2.9201 2.4033 H 1 <1> 0.0777 31 H31 4.0821 -2.0201 3.5146 H 1 <1> 0.0777 32 H32 3.4492 -3.4201 2.5741 H 1 <1> 0.0777 33 H33 -1.8807 3.1201 0.9937 H 1 <1> 0.2100 34 H34 -2.0336 -0.2617 -0.3056 H 1 <1> 0.0294 35 H35 -2.1434 0.5133 1.3168 H 1 <1> 0.0294 36 H36 -3.8864 2.0177 0.5564 H 1 <1> 0.0309 37 H37 -3.6692 1.4903 -1.1523 H 1 <1> 0.0309 @BOND 1 2 1 1 2 2 17 1 3 2 3 1 4 3 18 1 5 3 4 1 6 3 5 1 7 5 19 1 8 5 6 1 9 5 7 1 10 7 8 1 11 8 9 1 12 2 10 1 13 10 20 1 14 10 11 1 15 10 12 1 16 12 13 1 17 13 14 1 18 14 15 1 19 14 16 1 20 1 21 1 21 1 22 1 22 1 23 1 23 4 24 1 24 6 25 1 25 7 26 1 26 7 27 1 27 8 28 1 28 8 29 1 29 9 30 1 30 9 31 1 31 9 32 1 32 11 33 1 33 12 34 1 34 12 35 1 35 13 36 1 36 13 37 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 31 32 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:43 2004 @MOLECULE 31 32 1 65 66 1 0 0 SMALL GASTEIGER @ATOM 1 N1 4.1763 -0.5201 4.3418 N.pl3 1 <1> -0.2946 2 C2 5.2171 -1.4622 4.1643 C.ar 1 <1> 0.0525 3 C3 4.7830 -2.6685 4.7267 C.ar 1 <1> -0.0064 4 C4 3.4255 -2.3999 5.2515 C.2 1 <1> -0.0306 5 C5 3.1394 -1.1176 4.9878 C.2 1 <1> 0.1059 6 C6 1.8715 -0.4453 5.3492 C.2 1 <1> 0.2344 7 O7 1.1955 -0.8693 6.2852 O.2 1 <1> -0.3371 8 N8 1.4629 0.6175 4.6618 N.am 1 <1> -0.2854 9 C9 0.1828 0.5785 3.9401 C.3 1 <1> 0.1147 10 C10 -0.2000 1.9924 3.5052 C.3 1 <1> -0.0168 11 C11 0.8429 2.5229 2.5225 C.3 1 <1> -0.0141 12 C12 0.7876 4.0316 2.4956 C.2 1 <1> 0.0435 13 O13 -0.0038 4.6258 3.2091 O.co2 1 <1> -0.5464 14 O14 1.5955 4.7077 1.7002 O.co2 1 <1> -0.5464 15 C15 0.3185 -0.3035 2.7220 C.2 1 <1> 0.2206 16 O16 1.2437 -0.1228 1.9319 O.2 1 <1> -0.3359 17 N17 -0.5624 -1.2756 2.5034 N.am 1 <1> -0.2834 18 C18 -1.2949 -1.8708 3.6305 C.3 1 <1> 0.0292 19 C19 -2.6368 -1.1595 3.7984 C.3 1 <1> -0.0331 20 C20 -3.2225 -1.4940 5.1694 C.3 1 <1> -0.0515 21 C21 -4.5771 -0.8047 5.3265 C.3 1 <1> -0.0558 22 C22 -5.1507 -1.1186 6.7053 C.3 1 <1> -0.0653 23 C23 -0.8036 -1.7549 1.1349 C.3 1 <1> 0.0292 24 C24 0.1210 -2.9346 0.8380 C.3 1 <1> -0.0331 25 C25 -0.1250 -3.4285 -0.5869 C.3 1 <1> -0.0515 26 C26 0.7741 -4.6307 -0.8716 C.3 1 <1> -0.0558 27 C27 0.5453 -5.1096 -2.3024 C.3 1 <1> -0.0653 28 C28 5.6155 -3.7937 4.6982 C.ar 1 <1> -0.0606 29 C29 6.8821 -3.7126 4.1073 C.ar 1 <1> -0.0689 30 C30 7.3162 -2.5063 3.5449 C.ar 1 <1> -0.0673 31 C31 6.4837 -1.3811 3.5734 C.ar 1 <1> -0.0418 32 H32 4.2002 0.4617 4.0312 H 1 <1> 0.1889 33 H33 2.7779 -3.1134 5.7589 H 1 <1> 0.0598 34 H34 2.0265 1.4431 4.6359 H 1 <1> 0.1786 35 H35 -0.6004 0.1631 4.5912 H 1 <1> 0.0663 36 H36 -1.1815 1.9771 3.0089 H 1 <1> 0.0295 37 H37 -0.2333 2.6561 4.3817 H 1 <1> 0.0295 38 H38 1.8482 2.2091 2.8400 H 1 <1> 0.0309 39 H39 0.6323 2.1409 1.5127 H 1 <1> 0.0309 40 H40 -1.4794 -2.9372 3.4340 H 1 <1> 0.0516 41 H41 -0.7125 -1.7554 4.5565 H 1 <1> 0.0516 42 H42 -2.4934 -0.0712 3.7285 H 1 <1> 0.0284 43 H43 -3.3374 -1.4963 3.0202 H 1 <1> 0.0284 44 H44 -3.3637 -2.5811 5.2596 H 1 <1> 0.0266 45 H45 -2.5473 -1.1366 5.9608 H 1 <1> 0.0266 46 H46 -4.4548 0.2843 5.2313 H 1 <1> 0.0263 47 H47 -5.2739 -1.1723 4.5589 H 1 <1> 0.0263 48 H48 -6.1251 -0.6190 6.8101 H 1 <1> 0.0230 49 H49 -5.2912 -2.2040 6.8149 H 1 <1> 0.0230 50 H50 -4.4720 -0.7474 7.4873 H 1 <1> 0.0230 51 H51 -1.8475 -2.0867 1.0344 H 1 <1> 0.0516 52 H52 -0.5952 -0.9494 0.4154 H 1 <1> 0.0516 53 H53 1.1705 -2.6180 0.9288 H 1 <1> 0.0284 54 H54 -0.0851 -3.7559 1.5400 H 1 <1> 0.0284 55 H55 -1.1754 -3.7350 -0.6993 H 1 <1> 0.0266 56 H56 0.1114 -2.6293 -1.3047 H 1 <1> 0.0266 57 H57 1.8295 -4.3426 -0.7571 H 1 <1> 0.0263 58 H58 0.5317 -5.4501 -0.1789 H 1 <1> 0.0263 59 H59 1.1959 -5.9745 -2.4989 H 1 <1> 0.0230 60 H60 -0.5037 -5.4135 -2.4330 H 1 <1> 0.0230 61 H61 0.7940 -4.3061 -3.0112 H 1 <1> 0.0230 62 H62 5.2794 -4.7278 5.1337 H 1 <1> 0.0581 63 H63 7.5267 -4.5839 4.0852 H 1 <1> 0.0575 64 H64 8.2969 -2.4435 3.0874 H 1 <1> 0.0576 65 H65 6.8198 -0.4470 3.1379 H 1 <1> 0.0599 @BOND 1 1 2 1 2 2 3 ar 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 2 8 6 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 12 14 1 15 9 15 1 16 15 16 2 17 15 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 20 21 1 22 21 22 1 23 17 23 1 24 23 24 1 25 24 25 1 26 25 26 1 27 26 27 1 28 3 28 ar 29 28 29 ar 30 29 30 ar 31 30 31 ar 32 31 2 ar 33 1 32 1 34 4 33 1 35 8 34 1 36 9 35 1 37 10 36 1 38 10 37 1 39 11 38 1 40 11 39 1 41 18 40 1 42 18 41 1 43 19 42 1 44 19 43 1 45 20 44 1 46 20 45 1 47 21 46 1 48 21 47 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 51 1 53 23 52 1 54 24 53 1 55 24 54 1 56 25 55 1 57 25 56 1 58 26 57 1 59 26 58 1 60 27 59 1 61 27 60 1 62 27 61 1 63 28 62 1 64 29 63 1 65 30 64 1 66 31 65 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 25 29 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:43 2004 @MOLECULE 25 29 1 43 47 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -0.8411 2.8566 -2.2547 F 1 <1> -0.2346 2 C2 -0.2463 2.0560 -1.3449 C.ar 1 <1> 0.1241 3 C3 -1.0215 1.2044 -0.5488 C.ar 1 <1> 0.0702 4 C4 -0.4047 0.3741 0.3947 C.ar 1 <1> -0.0149 5 C5 0.9874 0.3955 0.5421 C.ar 1 <1> 0.0637 6 C6 1.7626 1.2471 -0.2540 C.ar 1 <1> 0.0501 7 C7 1.1458 2.0774 -1.1975 C.ar 1 <1> -0.0209 8 C8 3.2333 1.2608 -0.0890 C.2 1 <1> 0.1831 9 C9 3.7880 0.3469 0.9345 C.2 1 <1> 0.1288 10 C10 2.9698 -0.4348 1.6522 C.2 1 <1> 0.1117 11 S11 4.0521 -1.3347 2.7253 S.3 1 <1> -0.0165 12 N12 5.5158 -0.6680 2.2065 N.am 1 <1> -0.2402 13 C13 5.2273 0.2116 1.2515 C.2 1 <1> 0.2557 14 O14 6.0941 0.8653 0.6734 O.2 1 <1> -0.3245 15 N15 1.6191 -0.4403 1.4932 N.pl3 1 <1> -0.2752 16 C16 0.7993 -1.3321 2.3259 C.3 1 <1> 0.0457 17 C17 -0.4238 -1.9364 1.7270 C.3 1 <1> -0.0264 18 C18 -0.5489 -0.8633 2.7530 C.3 1 <1> -0.0264 19 O19 3.9551 1.9918 -0.7654 O.2 1 <1> -0.3388 20 N20 -2.4285 1.1828 -0.6977 N.pl3 1 <1> -0.3103 21 C21 -3.2015 0.2902 -1.5734 C.3 1 <1> 0.0288 22 C22 -4.6968 0.4371 -1.2359 C.3 1 <1> 0.0112 23 C23 -4.7807 1.8586 -0.6494 C.3 1 <1> -0.0031 24 C24 -3.3944 2.0487 -0.0062 C.3 1 <1> 0.0662 25 N25 -5.8667 1.9867 0.3330 N.4 1 <1> 0.2222 26 H26 -1.0049 -0.2853 1.0111 H 1 <1> 0.0614 27 H27 1.7460 2.7368 -1.8139 H 1 <1> 0.0604 28 H28 6.4269 -0.8925 2.5523 H 1 <1> 0.2065 29 H29 1.4297 -1.9049 3.0219 H 1 <1> 0.0572 30 H30 -0.6912 -1.7205 0.6821 H 1 <1> 0.0290 31 H31 -0.7125 -2.9665 1.9828 H 1 <1> 0.0290 32 H32 -0.8902 0.1412 2.4623 H 1 <1> 0.0290 33 H33 -0.9114 -1.1049 3.7630 H 1 <1> 0.0290 34 H34 -3.0423 0.5659 -2.6263 H 1 <1> 0.0510 35 H35 -2.8972 -0.7540 -1.4090 H 1 <1> 0.0510 36 H36 -5.3216 0.3551 -2.1374 H 1 <1> 0.0339 37 H37 -5.0148 -0.3064 -0.4903 H 1 <1> 0.0339 38 H38 -4.9512 2.6015 -1.4425 H 1 <1> 0.0870 39 H39 -3.0738 3.0961 -0.1066 H 1 <1> 0.0564 40 H40 -3.4314 1.7681 1.0567 H 1 <1> 0.0564 41 H41 -6.7497 1.8548 -0.1349 H 1 <1> 0.1997 42 H42 -5.7668 1.2847 1.0494 H 1 <1> 0.1997 43 H43 -5.8489 2.9054 0.7473 H 1 <1> 0.1997 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 12 1 13 12 13 1 14 13 9 1 15 13 14 2 16 10 15 1 17 15 5 1 18 15 16 1 19 16 17 1 20 17 18 1 21 18 16 1 22 8 19 2 23 3 20 1 24 20 21 1 25 21 22 1 26 22 23 1 27 23 24 1 28 24 20 1 29 23 25 1 30 4 26 1 31 7 27 1 32 12 28 1 33 16 29 1 34 17 30 1 35 17 31 1 36 18 32 1 37 18 33 1 38 21 34 1 39 21 35 1 40 22 36 1 41 22 37 1 42 23 38 1 43 24 39 1 44 24 40 1 45 25 41 1 46 25 42 1 47 25 43 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 32 33 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:43 2004 @MOLECULE 32 33 1 66 67 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -1.8632 -0.3367 -1.5410 N.am 1 <1> -0.2834 2 C2 -3.0604 -0.5044 -0.7046 C.3 1 <1> 0.0292 3 C3 -4.2958 -0.6063 -1.5981 C.3 1 <1> -0.0331 4 C4 -5.5504 -0.3533 -0.7633 C.3 1 <1> -0.0515 5 C5 -6.7881 -0.4970 -1.6477 C.3 1 <1> -0.0558 6 C6 -8.0387 -0.2028 -0.8242 C.3 1 <1> -0.0653 7 C7 -1.4668 -1.3977 -2.4781 C.3 1 <1> 0.0292 8 C8 -0.6435 -2.4502 -1.7370 C.3 1 <1> -0.0331 9 C9 -0.1914 -3.5286 -2.7206 C.3 1 <1> -0.0515 10 C10 0.5959 -4.6031 -1.9720 C.3 1 <1> -0.0558 11 C11 1.0835 -5.6581 -2.9608 C.3 1 <1> -0.0653 12 C12 -1.1388 0.7750 -1.4500 C.2 1 <1> 0.2207 13 O13 -0.5249 1.1911 -2.4313 O.2 1 <1> -0.3358 14 C14 -1.0700 1.5263 -0.1420 C.3 1 <1> 0.1153 15 N15 0.3169 1.9423 0.1117 N.am 1 <1> -0.2833 16 C16 1.0053 1.3902 1.1067 C.2 1 <1> 0.2288 17 O17 0.4460 0.6262 1.8918 O.2 1 <1> -0.3338 18 C18 2.4445 1.6950 1.2693 C.ar 1 <1> 0.0639 19 C19 3.0865 2.5817 0.3967 C.ar 1 <1> 0.0290 20 N20 4.3896 2.8571 0.5447 N.ar 1 <1> -0.2819 21 C21 5.1300 2.3080 1.5172 C.ar 1 <1> 0.0586 22 C22 4.5445 1.4135 2.4212 C.ar 1 <1> 0.0073 23 C23 3.1853 1.1013 2.2982 C.ar 1 <1> -0.0299 24 C24 5.3173 0.8393 3.4376 C.ar 1 <1> -0.0485 25 C25 6.6755 1.1596 3.5501 C.ar 1 <1> -0.0591 26 C26 7.2610 2.0541 2.6461 C.ar 1 <1> -0.0557 27 C27 6.4882 2.6283 1.6297 C.ar 1 <1> -0.0306 28 C28 -1.9667 2.7612 -0.2162 C.3 1 <1> -0.0168 29 C29 -1.9706 3.4700 1.1375 C.3 1 <1> -0.0141 30 C30 -2.9054 4.6545 1.0829 C.2 1 <1> 0.0435 31 O31 -3.5373 4.8865 0.0654 O.co2 1 <1> -0.5464 32 O32 -3.0389 5.4391 2.1360 O.co2 1 <1> -0.5464 33 H33 -2.9740 -1.4258 -0.1101 H 1 <1> 0.0516 34 H34 -3.1740 0.3629 -0.0377 H 1 <1> 0.0516 35 H35 -4.2417 0.1479 -2.3969 H 1 <1> 0.0284 36 H36 -4.3570 -1.6132 -2.0366 H 1 <1> 0.0284 37 H37 -5.6093 -1.0876 0.0535 H 1 <1> 0.0266 38 H38 -5.5244 0.6658 -0.3503 H 1 <1> 0.0266 39 H39 -6.7352 0.2175 -2.4823 H 1 <1> 0.0263 40 H40 -6.8514 -1.5239 -2.0367 H 1 <1> 0.0263 41 H41 -8.9244 -0.3084 -1.4679 H 1 <1> 0.0230 42 H42 -8.1150 -0.9159 0.0098 H 1 <1> 0.0230 43 H43 -7.9988 0.8256 -0.4359 H 1 <1> 0.0230 44 H44 -2.3627 -1.8778 -2.8987 H 1 <1> 0.0516 45 H45 -0.8549 -0.9717 -3.2868 H 1 <1> 0.0516 46 H46 0.2452 -1.9814 -1.2895 H 1 <1> 0.0284 47 H47 -1.2559 -2.9183 -0.9523 H 1 <1> 0.0284 48 H48 -1.0689 -3.9943 -3.1928 H 1 <1> 0.0266 49 H49 0.4566 -3.0837 -3.4900 H 1 <1> 0.0266 50 H50 1.4671 -4.1500 -1.4765 H 1 <1> 0.0263 51 H51 -0.0507 -5.0870 -1.2252 H 1 <1> 0.0263 52 H52 1.6488 -6.4272 -2.4141 H 1 <1> 0.0230 53 H53 0.2243 -6.1313 -3.4585 H 1 <1> 0.0230 54 H54 1.7421 -5.1942 -3.7098 H 1 <1> 0.0230 55 H55 -1.4227 0.8827 0.6773 H 1 <1> 0.0664 56 H56 0.7427 2.6404 -0.4639 H 1 <1> 0.1795 57 H57 2.5254 3.0489 -0.4045 H 1 <1> 0.0921 58 H58 2.7141 0.4110 2.9885 H 1 <1> 0.0655 59 H59 4.8640 0.1467 4.1375 H 1 <1> 0.0636 60 H60 7.2738 0.7150 4.3371 H 1 <1> 0.0622 61 H61 8.3127 2.3021 2.7332 H 1 <1> 0.0630 62 H62 6.9415 3.3209 0.9298 H 1 <1> 0.0688 63 H63 -1.5844 3.4544 -0.9799 H 1 <1> 0.0296 64 H64 -2.9955 2.4608 -0.4637 H 1 <1> 0.0296 65 H65 -2.3174 2.7786 1.9195 H 1 <1> 0.0309 66 H66 -0.9575 3.8267 1.3747 H 1 <1> 0.0309 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 1 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 1 12 1 12 12 13 2 13 12 14 1 14 14 15 1 15 15 16 1 16 16 17 2 17 16 18 1 18 18 19 ar 19 19 20 ar 20 20 21 ar 21 21 22 ar 22 22 23 ar 23 23 18 ar 24 22 24 ar 25 24 25 ar 26 25 26 ar 27 26 27 ar 28 27 21 ar 29 14 28 1 30 28 29 1 31 29 30 1 32 30 31 1 33 30 32 1 34 2 33 1 35 2 34 1 36 3 35 1 37 3 36 1 38 4 37 1 39 4 38 1 40 5 39 1 41 5 40 1 42 6 41 1 43 6 42 1 44 6 43 1 45 7 44 1 46 7 45 1 47 8 46 1 48 8 47 1 49 9 48 1 50 9 49 1 51 10 50 1 52 10 51 1 53 11 52 1 54 11 53 1 55 11 54 1 56 14 55 1 57 15 56 1 58 19 57 1 59 23 58 1 60 24 59 1 61 25 60 1 62 26 61 1 63 27 62 1 64 28 63 1 65 28 64 1 66 29 65 1 67 29 66 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 13 14 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:43 2004 @MOLECULE 13 14 1 24 25 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.6432 -0.1630 0.6907 N.am 1 <1> -0.1965 2 N2 0.7310 -0.6064 -0.3031 N.pl3 1 <1> -0.2229 3 C3 0.9473 -0.0098 -1.6291 C.3 1 <1> 0.0655 4 C4 2.4274 -0.1320 -2.0365 C.3 1 <1> 0.0450 5 N5 3.2955 0.3053 -0.9338 N.am 1 <1> -0.2896 6 C6 2.8485 0.2580 0.3180 C.2 1 <1> 0.2920 7 O7 3.6257 0.6410 1.2189 O.2 1 <1> -0.3299 8 C8 -0.5886 -0.3224 0.1215 C.ar 1 <1> 0.0573 9 C9 -0.9130 0.9561 0.5908 C.ar 1 <1> -0.0446 10 C10 -2.2186 1.2371 1.0109 C.ar 1 <1> -0.0694 11 C11 -3.1998 0.2397 0.9617 C.ar 1 <1> -0.0715 12 C12 -2.8753 -1.0388 0.4924 C.ar 1 <1> -0.0694 13 C13 -1.5698 -1.3198 0.0723 C.ar 1 <1> -0.0446 14 H14 1.3833 -0.1672 1.6563 H 1 <1> 0.2034 15 H15 0.3325 -0.5350 -2.3748 H 1 <1> 0.0549 16 H16 0.6763 1.0559 -1.6030 H 1 <1> 0.0549 17 H17 2.6601 -1.1805 -2.2739 H 1 <1> 0.0525 18 H18 2.6233 0.5034 -2.9128 H 1 <1> 0.0525 19 H19 4.2193 0.6373 -1.1242 H 1 <1> 0.1736 20 H20 -0.1533 1.7284 0.6289 H 1 <1> 0.0587 21 H21 -2.4698 2.2270 1.3743 H 1 <1> 0.0565 22 H22 -4.2107 0.4573 1.2869 H 1 <1> 0.0564 23 H23 -3.6350 -1.8111 0.4543 H 1 <1> 0.0565 24 H24 -1.3186 -2.3097 -0.2911 H 1 <1> 0.0587 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 6 7 2 8 2 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 8 ar 15 1 14 1 16 3 15 1 17 3 16 1 18 4 17 1 19 4 18 1 20 5 19 1 21 9 20 1 22 10 21 1 23 11 22 1 24 12 23 1 25 13 24 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 30 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:43 2004 @MOLECULE 26 30 1 43 47 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -1.5682 -0.1433 0.4849 F 1 <1> -0.2291 2 C2 -0.7210 0.6173 -0.2406 C.ar 1 <1> 0.1592 3 C3 0.6622 0.4651 -0.0875 C.ar 1 <1> 0.1014 4 C4 1.5408 1.2539 -0.8399 C.ar 1 <1> 0.0578 5 C5 1.0361 2.1947 -1.7454 C.ar 1 <1> -0.0157 6 C6 -0.3472 2.3469 -1.8986 C.ar 1 <1> 0.1319 7 C7 -1.2257 1.5582 -1.1462 C.ar 1 <1> 0.1081 8 N8 -2.6238 1.7119 -1.3010 N.pl3 1 <1> -0.3018 9 C9 -3.4087 0.9084 -2.2492 C.3 1 <1> 0.0642 10 C10 -4.6858 0.3192 -1.6220 C.3 1 <1> -0.0139 11 N11 -5.4687 1.3723 -0.9593 N.4 1 <1> 0.2297 12 C12 -4.6810 2.0665 0.0696 C.3 1 <1> -0.0139 13 C13 -3.4038 2.6876 -0.5260 C.3 1 <1> 0.0642 14 F14 -0.8339 3.2541 -2.7718 F 1 <1> -0.2317 15 C15 3.0010 1.0839 -0.6692 C.2 1 <1> 0.1853 16 C16 3.4334 0.0637 0.3121 C.2 1 <1> 0.1295 17 C17 2.5212 -0.6468 0.9893 C.2 1 <1> 0.1124 18 S18 3.4786 -1.7185 2.0227 S.3 1 <1> -0.0164 19 N19 5.0160 -1.2083 1.5410 N.am 1 <1> -0.2402 20 C20 4.8433 -0.2573 0.6274 C.2 1 <1> 0.2558 21 O21 5.7872 0.3142 0.0839 O.2 1 <1> -0.3245 22 N22 1.1811 -0.4833 0.8255 N.pl3 1 <1> -0.2713 23 C23 0.2531 -1.3083 1.6124 C.3 1 <1> 0.0462 24 C24 -0.5711 -2.3248 0.9001 C.3 1 <1> -0.0263 25 C25 0.5552 -2.7583 1.7738 C.3 1 <1> -0.0263 26 O26 3.8111 1.7538 -1.3079 O.2 1 <1> -0.3381 27 H27 1.7164 2.8054 -2.3280 H 1 <1> 0.0631 28 H28 -3.7075 1.5446 -3.0953 H 1 <1> 0.0562 29 H29 -2.7895 0.0732 -2.6083 H 1 <1> 0.0562 30 H30 -5.3055 -0.1368 -2.4081 H 1 <1> 0.0833 31 H31 -4.4123 -0.4387 -0.8732 H 1 <1> 0.0833 32 H32 -5.7625 2.0502 -1.6449 H 1 <1> 0.2015 33 H33 -6.2748 0.9595 -0.5168 H 1 <1> 0.2015 34 H34 -5.2863 2.8724 0.5102 H 1 <1> 0.0833 35 H35 -4.3871 1.3489 0.8497 H 1 <1> 0.0833 36 H36 -3.6826 3.5146 -1.1955 H 1 <1> 0.0562 37 H37 -2.7702 3.0636 0.2908 H 1 <1> 0.0562 38 H38 5.8906 -1.5559 1.8791 H 1 <1> 0.2065 39 H39 -0.1610 -0.7345 2.4546 H 1 <1> 0.0573 40 H40 -1.6069 -2.5161 1.2170 H 1 <1> 0.0290 41 H41 -0.4854 -2.4391 -0.1905 H 1 <1> 0.0290 42 H42 0.3497 -3.2505 2.7358 H 1 <1> 0.0290 43 H43 1.4712 -3.1735 1.3282 H 1 <1> 0.0290 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 8 1 15 6 14 1 16 4 15 1 17 15 16 1 18 16 17 2 19 17 18 1 20 18 19 1 21 19 20 1 22 20 16 1 23 20 21 2 24 17 22 1 25 22 3 1 26 22 23 1 27 23 24 1 28 24 25 1 29 25 23 1 30 15 26 2 31 5 27 1 32 9 28 1 33 9 29 1 34 10 30 1 35 10 31 1 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 13 36 1 41 13 37 1 42 19 38 1 43 23 39 1 44 24 40 1 45 24 41 1 46 25 42 1 47 25 43 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 30 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:43 2004 @MOLECULE 26 30 1 43 47 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -1.0577 -0.5485 0.5990 F 1 <1> -0.2291 2 C2 -0.3104 0.2889 -0.1512 C.ar 1 <1> 0.1592 3 C3 1.0817 0.3075 -0.0036 C.ar 1 <1> 0.1014 4 C4 1.8566 1.1759 -0.7816 C.ar 1 <1> 0.0578 5 C5 1.2394 2.0258 -1.7073 C.ar 1 <1> -0.0157 6 C6 -0.1526 2.0072 -1.8550 C.ar 1 <1> 0.1319 7 C7 -0.9275 1.1388 -1.0769 C.ar 1 <1> 0.1079 8 N8 -2.3345 1.1200 -1.2262 N.pl3 1 <1> -0.3064 9 C9 -3.1075 0.2446 -2.1190 C.3 1 <1> 0.0294 10 C10 -4.6029 0.3848 -1.7786 C.3 1 <1> 0.0113 11 C11 -4.6868 1.7945 -1.1644 C.3 1 <1> -0.0030 12 C12 -3.3004 1.9721 -0.5178 C.3 1 <1> 0.0668 13 N13 -5.7727 1.9034 -0.1797 N.4 1 <1> 0.2222 14 F14 -0.7477 2.8267 -2.7476 F 1 <1> -0.2317 15 C15 3.3273 1.1865 -0.6165 C.2 1 <1> 0.1853 16 C16 3.8824 0.2513 0.3873 C.2 1 <1> 0.1295 17 C17 3.0644 -0.5456 1.0885 C.2 1 <1> 0.1124 18 S18 4.1471 -1.4677 2.1423 S.3 1 <1> -0.0164 19 N19 5.6105 -0.7898 1.6375 N.am 1 <1> -0.2402 20 C20 5.3217 0.1096 0.7013 C.2 1 <1> 0.2558 21 O21 6.1883 0.7757 0.1371 O.2 1 <1> -0.3245 22 N22 1.7137 -0.5480 0.9296 N.pl3 1 <1> -0.2713 23 C23 0.8942 -1.4574 1.7434 C.3 1 <1> 0.0462 24 C24 0.1951 -2.5834 1.0626 C.3 1 <1> -0.0263 25 C25 1.3685 -2.8562 1.9394 C.3 1 <1> -0.0263 26 O26 4.0489 1.9317 -1.2774 O.2 1 <1> -0.3381 27 H27 1.8394 2.6983 -2.3097 H 1 <1> 0.0631 28 H28 -2.9483 0.5408 -3.1663 H 1 <1> 0.0511 29 H29 -2.8031 -0.8025 -1.9750 H 1 <1> 0.0511 30 H30 -5.2278 0.3204 -2.6815 H 1 <1> 0.0339 31 H31 -4.9209 -0.3732 -1.0477 H 1 <1> 0.0339 32 H32 -4.8574 2.5527 -1.9428 H 1 <1> 0.0870 33 H33 -2.9799 3.0213 -0.5978 H 1 <1> 0.0565 34 H34 -3.3372 1.6707 0.5394 H 1 <1> 0.0565 35 H35 -6.6557 1.7806 -0.6500 H 1 <1> 0.1997 36 H36 -5.6727 1.1876 0.5229 H 1 <1> 0.1997 37 H37 -5.7549 2.8139 0.2524 H 1 <1> 0.1997 38 H38 6.5217 -1.0213 1.9784 H 1 <1> 0.2065 39 H39 0.4174 -0.9157 2.5736 H 1 <1> 0.0573 40 H40 -0.8092 -2.8890 1.3912 H 1 <1> 0.0290 41 H41 0.2899 -2.7148 -0.0254 H 1 <1> 0.0290 42 H42 1.2270 -3.3443 2.9149 H 1 <1> 0.0290 43 H43 2.3260 -3.1702 1.4983 H 1 <1> 0.0290 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 8 1 14 11 13 1 15 6 14 1 16 4 15 1 17 15 16 1 18 16 17 2 19 17 18 1 20 18 19 1 21 19 20 1 22 20 16 1 23 20 21 2 24 17 22 1 25 22 3 1 26 22 23 1 27 23 24 1 28 24 25 1 29 25 23 1 30 15 26 2 31 5 27 1 32 9 28 1 33 9 29 1 34 10 30 1 35 10 31 1 36 11 32 1 37 12 33 1 38 12 34 1 39 13 35 1 40 13 36 1 41 13 37 1 42 19 38 1 43 23 39 1 44 24 40 1 45 24 41 1 46 25 42 1 47 25 43 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 58 61 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:43 2004 @MOLECULE 58 61 1 111 114 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.6663 -1.7825 4.9031 N.pl3 1 <1> -0.2936 2 C2 0.8571 -1.4377 5.9404 C.2 1 <1> 0.0771 3 N3 -0.4001 -1.5332 5.5497 N.2 1 <1> -0.2852 4 C4 -0.4010 -1.9541 4.2145 C.2 1 <1> 0.0244 5 C5 0.8778 -2.0998 3.8414 C.2 1 <1> 0.0446 6 C6 1.3594 -2.5397 2.4796 C.3 1 <1> 0.0213 7 C7 2.0489 -1.3689 1.7806 C.3 1 <1> 0.1194 8 N8 1.0695 -0.3015 1.5309 N.am 1 <1> -0.2862 9 C9 1.2045 0.8783 2.1298 C.2 1 <1> 0.1980 10 O10 2.1528 1.0786 2.8871 O.2 1 <1> -0.3382 11 C11 0.1936 1.9718 1.8801 C.3 1 <1> 0.0501 12 C12 0.8115 3.3255 2.2272 C.3 1 <1> -0.0148 13 C13 -0.0574 4.4312 1.6771 C.ar 1 <1> -0.0465 14 C14 -0.1937 4.5915 0.2930 C.ar 1 <1> -0.0585 15 C15 -0.9992 5.6166 -0.2171 C.ar 1 <1> -0.0615 16 C16 -1.6685 6.4816 0.6570 C.ar 1 <1> -0.0617 17 C17 -1.5322 6.3213 2.0411 C.ar 1 <1> -0.0615 18 C18 -0.7266 5.2961 2.5511 C.ar 1 <1> -0.0585 19 C19 -1.0383 1.7355 2.7527 C.3 1 <1> 0.0380 20 C20 -2.0131 0.8473 2.0172 C.2 1 <1> 0.1964 21 O21 -1.6065 0.0673 1.1575 O.2 1 <1> -0.3383 22 N22 -3.3115 0.9083 2.2991 N.am 1 <1> -0.2861 23 C23 -4.2828 0.2109 1.4441 C.3 1 <1> 0.0523 24 C24 -4.4822 -1.2144 1.9575 C.3 1 <1> 0.0701 25 O25 -5.4268 -1.8930 1.1256 O.3 1 <1> -0.3521 26 C26 -5.6521 -3.2375 1.5573 C.3 1 <1> 0.1483 27 O27 -6.6044 -3.8624 0.6927 O.3 1 <1> -0.3518 28 C28 -6.8682 -5.2150 1.0749 C.3 1 <1> 0.0737 29 C29 -7.8921 -5.8241 0.1182 C.3 1 <1> 0.0707 30 O30 -8.1548 -7.1771 0.4996 O.3 1 <1> -0.3807 31 C31 -9.1119 -7.8000 -0.3611 C.3 1 <1> 0.0365 32 C32 -3.7752 1.6732 3.4656 C.3 1 <1> 0.0179 33 C33 2.6285 -1.8375 0.4673 C.2 1 <1> 0.2188 34 O34 2.4514 -2.9965 0.0955 O.2 1 <1> -0.3360 35 N35 3.3305 -0.9969 -0.2874 N.am 1 <1> -0.2919 36 C36 3.8998 -1.4547 -1.5630 C.3 1 <1> 0.0660 37 C37 5.4251 -1.4441 -1.4731 C.3 1 <1> 0.1039 38 O38 5.8223 -1.5260 -0.1018 O.3 1 <1> -0.3871 39 C39 5.9889 -2.6401 -2.2389 C.3 1 <1> 0.1114 40 O40 5.5563 -2.6479 -3.6019 O.3 1 <1> -0.2954 41 C41 6.6255 -2.6084 -4.4252 C.2 1 <1> 0.3370 42 N42 7.7843 -2.5730 -3.7734 N.am 1 <1> -0.2541 43 C43 7.5255 -2.5886 -2.3264 C.3 1 <1> 0.0609 44 C44 9.1131 -2.5257 -4.4004 C.3 1 <1> 0.0311 45 C45 9.5734 -3.9441 -4.7244 C.3 1 <1> -0.0446 46 O46 6.5378 -2.6054 -5.6420 O.2 1 <1> -0.2944 47 C47 3.4493 -0.5215 -2.6860 C.3 1 <1> -0.0250 48 C48 1.9298 -0.5936 -2.8293 C.3 1 <1> -0.0389 49 C49 1.4055 0.6830 -3.5127 C.3 1 <1> -0.0501 50 C50 -0.1156 0.6145 -3.7430 C.3 1 <1> -0.0528 51 C51 -0.5095 -0.6486 -4.5312 C.3 1 <1> -0.0530 52 C52 0.0147 -1.9252 -3.8478 C.3 1 <1> -0.0528 53 C53 1.5359 -1.8566 -3.6175 C.3 1 <1> -0.0501 54 H54 2.8473 -0.9877 2.4139 H 1 <1> 0.0667 55 H55 -0.0976 1.9641 0.8318 H 1 <1> 0.0419 56 H56 3.5559 -2.4656 -1.7717 H 1 <1> 0.0577 57 H57 5.8076 -0.5226 -1.9070 H 1 <1> 0.0640 58 H58 5.6451 -3.5217 -1.7020 H 1 <1> 0.0620 59 H59 2.6960 -1.8002 4.9188 H 1 <1> 0.1904 60 H60 1.1915 -1.1328 6.9309 H 1 <1> 0.1006 61 H61 -1.2784 -2.1304 3.5940 H 1 <1> 0.0869 62 H62 2.0795 -3.3643 2.5870 H 1 <1> 0.0346 63 H63 0.5045 -2.8655 1.8689 H 1 <1> 0.0346 64 H64 0.3017 -0.4625 0.9107 H 1 <1> 0.1796 65 H65 0.8789 3.4357 3.3195 H 1 <1> 0.0322 66 H66 1.8133 3.4040 1.7798 H 1 <1> 0.0322 67 H67 0.3245 3.9218 -0.3838 H 1 <1> 0.0620 68 H68 -1.1047 5.7406 -1.2888 H 1 <1> 0.0618 69 H69 -2.2922 7.2754 0.2621 H 1 <1> 0.0618 70 H70 -2.0504 6.9910 2.7179 H 1 <1> 0.0618 71 H71 -0.6210 5.1720 3.6228 H 1 <1> 0.0620 72 H72 -0.7426 1.2405 3.6894 H 1 <1> 0.0383 73 H73 -1.5282 2.6951 2.9741 H 1 <1> 0.0383 74 H74 -5.2484 0.7371 1.4705 H 1 <1> 0.0539 75 H75 -3.9072 0.1679 0.4111 H 1 <1> 0.0539 76 H76 -3.5267 -1.7585 1.9282 H 1 <1> 0.0581 77 H77 -4.8682 -1.1894 2.9872 H 1 <1> 0.0581 78 H78 -4.7103 -3.8045 1.5186 H 1 <1> 0.0871 79 H79 -6.0485 -3.2384 2.5834 H 1 <1> 0.0871 80 H80 -5.9406 -5.8042 1.0258 H 1 <1> 0.0584 81 H81 -7.2756 -5.2413 2.0963 H 1 <1> 0.0584 82 H82 -8.8310 -5.2528 0.1635 H 1 <1> 0.0582 83 H83 -7.4960 -5.8140 -0.9079 H 1 <1> 0.0582 84 H84 -9.2765 -8.8343 -0.0246 H 1 <1> 0.0524 85 H85 -10.0657 -7.2537 -0.3191 H 1 <1> 0.0524 86 H86 -8.7336 -7.8153 -1.3939 H 1 <1> 0.0524 87 H87 -2.9052 2.1169 3.9718 H 1 <1> 0.0480 88 H88 -4.4504 2.4789 3.1416 H 1 <1> 0.0480 89 H89 -4.2968 1.0066 4.1681 H 1 <1> 0.0480 90 H90 3.4710 -0.0535 0.0129 H 1 <1> 0.1791 91 H91 5.4685 -0.7798 0.3678 H 1 <1> 0.2100 92 H92 7.9662 -3.4774 -1.8514 H 1 <1> 0.0547 93 H93 7.9064 -1.6771 -1.8427 H 1 <1> 0.0547 94 H94 9.0648 -1.9452 -5.3335 H 1 <1> 0.0520 95 H95 9.8353 -2.0661 -3.7097 H 1 <1> 0.0520 96 H96 10.5677 -3.8997 -5.1929 H 1 <1> 0.0249 97 H97 9.6390 -4.5374 -3.8005 H 1 <1> 0.0249 98 H98 8.8685 -4.4165 -5.4243 H 1 <1> 0.0249 99 H99 3.7357 0.5136 -2.4483 H 1 <1> 0.0291 100 H100 3.9114 -0.8300 -3.6353 H 1 <1> 0.0291 101 H101 1.4781 -0.6705 -1.8293 H 1 <1> 0.0301 102 H102 1.6209 1.5525 -2.8743 H 1 <1> 0.0268 103 H103 1.8990 0.8026 -4.4884 H 1 <1> 0.0268 104 H104 -0.6304 0.5916 -2.7712 H 1 <1> 0.0265 105 H105 -0.4371 1.4960 -4.3171 H 1 <1> 0.0265 106 H106 -1.6059 -0.7128 -4.5919 H 1 <1> 0.0265 107 H107 -0.0804 -0.5953 -5.5426 H 1 <1> 0.0265 108 H108 -0.4789 -2.0448 -2.8721 H 1 <1> 0.0265 109 H109 -0.2007 -2.7947 -4.4862 H 1 <1> 0.0265 110 H110 1.8574 -2.7381 -3.0435 H 1 <1> 0.0268 111 H111 2.0507 -1.8337 -4.5893 H 1 <1> 0.0268 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 1 8 7 54 1 9 7 8 1 10 8 9 1 11 9 10 2 12 9 11 1 13 11 55 1 14 11 12 1 15 12 13 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 13 ar 22 11 19 1 23 19 20 1 24 20 21 2 25 20 22 1 26 22 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 31 1 35 22 32 1 36 7 33 1 37 33 34 2 38 33 35 1 39 35 36 1 40 36 56 1 41 36 37 1 42 37 57 1 43 37 38 1 44 37 39 1 45 39 58 1 46 39 40 1 47 40 41 1 48 41 42 1 49 42 43 1 50 43 39 1 51 42 44 1 52 44 45 1 53 41 46 2 54 36 47 1 55 47 48 1 56 48 49 1 57 49 50 1 58 50 51 1 59 51 52 1 60 52 53 1 61 53 48 1 62 1 59 1 63 2 60 1 64 4 61 1 65 6 62 1 66 6 63 1 67 8 64 1 68 12 65 1 69 12 66 1 70 14 67 1 71 15 68 1 72 16 69 1 73 17 70 1 74 18 71 1 75 19 72 1 76 19 73 1 77 23 74 1 78 23 75 1 79 24 76 1 80 24 77 1 81 26 78 1 82 26 79 1 83 28 80 1 84 28 81 1 85 29 82 1 86 29 83 1 87 31 84 1 88 31 85 1 89 31 86 1 90 32 87 1 91 32 88 1 92 32 89 1 93 35 90 1 94 38 91 1 95 43 92 1 96 43 93 1 97 44 94 1 98 44 95 1 99 45 96 1 100 45 97 1 101 45 98 1 102 47 99 1 103 47 100 1 104 48 101 1 105 49 102 1 106 49 103 1 107 50 104 1 108 50 105 1 109 51 106 1 110 51 107 1 111 52 108 1 112 52 109 1 113 53 110 1 114 53 111 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 25 28 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:43 2004 @MOLECULE 25 28 1 42 45 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -0.9935 -0.6205 1.5917 F 1 <1> -0.2291 2 C2 -0.8321 0.3275 0.6443 C.ar 1 <1> 0.1592 3 C3 0.4553 0.7199 0.2588 C.ar 1 <1> 0.1011 4 C4 0.6227 1.7030 -0.7237 C.ar 1 <1> 0.0578 5 C5 -0.4973 2.2938 -1.3208 C.ar 1 <1> -0.0157 6 C6 -1.7847 1.9015 -0.9353 C.ar 1 <1> 0.1319 7 C7 -1.9521 0.9183 0.0472 C.ar 1 <1> 0.1081 8 N8 -3.2533 0.5218 0.4368 N.pl3 1 <1> -0.3018 9 C9 -3.9584 -0.6059 -0.1894 C.3 1 <1> 0.0642 10 C10 -4.5860 -1.5656 0.8384 C.3 1 <1> -0.0139 11 N11 -5.4107 -0.8225 1.8021 N.4 1 <1> 0.2297 12 C12 -4.6320 0.2133 2.4960 C.3 1 <1> -0.0139 13 C13 -4.0049 1.2055 1.4992 C.3 1 <1> 0.0642 14 F14 -2.8647 2.4712 -1.5111 F 1 <1> -0.2317 15 C15 1.9887 2.1095 -1.1228 C.2 1 <1> 0.1853 16 C16 3.1054 1.4258 -0.4329 C.2 1 <1> 0.1294 17 C17 2.8521 0.4948 0.4970 C.2 1 <1> 0.1121 18 S18 4.4529 -0.0347 1.0354 S.3 1 <1> -0.0164 19 N19 5.3849 0.9645 0.0409 N.am 1 <1> -0.2402 20 C20 4.5396 1.6882 -0.6875 C.2 1 <1> 0.2558 21 O21 4.9221 2.5157 -1.5132 O.2 1 <1> -0.3245 22 N22 1.5929 0.1280 0.8570 N.pl3 1 <1> -0.2746 23 C23 1.4101 -0.9037 1.8881 C.3 1 <1> 0.0321 24 C24 1.0338 -2.2252 1.2242 C.3 1 <1> -0.0435 25 O25 2.1852 2.9685 -1.9810 O.2 1 <1> -0.3381 26 H26 -0.3677 3.0550 -2.0816 H 1 <1> 0.0631 27 H27 -4.7654 -0.2140 -0.8259 H 1 <1> 0.0562 28 H28 -3.2449 -1.1796 -0.7991 H 1 <1> 0.0562 29 H29 -5.2247 -2.2951 0.3189 H 1 <1> 0.0833 30 H30 -3.7895 -2.0887 1.3879 H 1 <1> 0.0833 31 H31 -6.1706 -0.3746 1.3144 H 1 <1> 0.2015 32 H32 -5.7741 -1.4615 2.4918 H 1 <1> 0.2015 33 H33 -5.2928 0.7731 3.1742 H 1 <1> 0.0833 34 H34 -3.8222 -0.2619 3.0690 H 1 <1> 0.0833 35 H35 -4.8033 1.7981 1.0288 H 1 <1> 0.0562 36 H36 -3.3126 1.8694 2.0376 H 1 <1> 0.0562 37 H37 6.3835 1.0041 0.0066 H 1 <1> 0.2065 38 H38 2.3465 -1.0409 2.4487 H 1 <1> 0.0534 39 H39 0.6026 -0.6071 2.5736 H 1 <1> 0.0534 40 H40 0.8990 -2.9912 2.0021 H 1 <1> 0.0250 41 H41 0.0921 -2.1105 0.6675 H 1 <1> 0.0250 42 H42 1.8360 -2.5443 0.5426 H 1 <1> 0.0250 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 8 1 15 6 14 1 16 4 15 1 17 15 16 1 18 16 17 2 19 17 18 1 20 18 19 1 21 19 20 1 22 20 16 1 23 20 21 2 24 17 22 1 25 22 3 1 26 22 23 1 27 23 24 1 28 15 25 2 29 5 26 1 30 9 27 1 31 9 28 1 32 10 29 1 33 10 30 1 34 11 31 1 35 11 32 1 36 12 33 1 37 12 34 1 38 13 35 1 39 13 36 1 40 19 37 1 41 23 38 1 42 23 39 1 43 24 40 1 44 24 41 1 45 24 42 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 56 57 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:43 2004 @MOLECULE 56 57 1 92 93 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -0.7326 -0.8060 4.1189 S.3 1 <1> -0.1152 2 C2 -1.1426 -0.4395 5.8539 C.3 1 <1> 0.0276 3 C3 -2.6219 -0.7320 6.1003 C.3 1 <1> 0.1230 4 N4 -2.8848 -2.1593 5.8668 N.am 1 <1> -0.2861 5 C5 -3.7256 -2.5321 4.9061 C.2 1 <1> 0.1942 6 O6 -4.2602 -1.6841 4.1934 O.2 1 <1> -0.3385 7 C7 -4.0237 -3.9966 4.6901 C.3 1 <1> 0.0305 8 C8 -4.9739 -4.1534 3.5038 C.3 1 <1> 0.0037 9 C9 -5.4416 -5.6053 3.4143 C.3 1 <1> 0.0133 10 N10 -4.2843 -6.4788 3.1725 N.4 1 <1> 0.2239 11 C11 -6.4259 -5.7479 2.2781 C.2 1 <1> 0.0908 12 O12 -6.0853 -5.4771 1.1383 O.co2 1 <1> -0.5407 13 O13 -7.6549 -6.1654 2.5180 O.co2 1 <1> -0.5407 14 C14 -2.9733 -0.3822 7.5266 C.2 1 <1> 0.2191 15 O15 -2.3743 -0.9194 8.4570 O.2 1 <1> -0.3360 16 N16 -3.9305 0.5066 7.7769 N.am 1 <1> -0.2933 17 C17 -4.2488 0.8729 9.1645 C.3 1 <1> 0.0623 18 C18 -5.3952 1.8556 9.1753 C.2 1 <1> 0.0649 19 O19 -5.9233 2.1884 8.1271 O.co2 1 <1> -0.5444 20 O20 -5.8261 2.3546 10.3189 O.co2 1 <1> -0.5444 21 C21 1.0048 -0.5844 3.8638 C.2 1 <1> 0.0983 22 C22 1.4229 0.2153 2.8731 C.2 1 <1> 0.0983 23 C23 2.8641 0.4345 2.6175 C.2 1 <1> 0.2044 24 C24 3.8386 -0.2573 3.4904 C.ar 1 <1> 0.1005 25 C25 3.4102 -1.0945 4.5275 C.ar 1 <1> 0.1024 26 C26 4.3502 -1.7387 5.3408 C.ar 1 <1> 0.1258 27 C27 5.7186 -1.5457 5.1170 C.ar 1 <1> 0.1160 28 C28 6.1471 -0.7086 4.0799 C.ar 1 <1> 0.0297 29 C29 5.2071 -0.0644 3.2666 C.ar 1 <1> 0.1036 30 O30 5.6264 0.7548 2.2517 O.3 1 <1> -0.3663 31 C31 7.6231 -0.5005 3.8384 C.3 1 <1> -0.0273 32 O32 6.6385 -2.1761 5.9128 O.3 1 <1> -0.3654 33 O33 3.9309 -2.5579 6.3557 O.3 1 <1> -0.3649 34 C34 1.9597 -1.2869 4.7498 C.2 1 <1> 0.2044 35 O35 1.5555 -2.0167 5.6536 O.2 1 <1> -0.3309 36 O36 3.2408 1.1699 1.7064 O.2 1 <1> -0.3309 37 S37 0.2275 1.0258 1.8498 S.3 1 <1> -0.1152 38 C38 0.7445 2.7464 1.5593 C.3 1 <1> 0.0276 39 C39 -0.3498 3.4839 0.7890 C.3 1 <1> 0.1230 40 N40 -1.5808 3.5113 1.5919 N.am 1 <1> -0.2861 41 C41 -2.6823 2.9178 1.1409 C.2 1 <1> 0.1942 42 O42 -2.6628 2.3204 0.0659 O.2 1 <1> -0.3385 43 C43 -3.9567 2.9773 1.9486 C.3 1 <1> 0.0305 44 C44 -5.0492 2.1819 1.2355 C.3 1 <1> 0.0037 45 C45 -6.3872 2.4130 1.9363 C.3 1 <1> 0.0133 46 N46 -6.3089 1.9169 3.3178 N.4 1 <1> 0.2239 47 C47 -7.4769 1.6739 1.1971 C.2 1 <1> 0.0908 48 O48 -7.4152 0.4619 1.0719 O.co2 1 <1> -0.5407 49 O49 -8.4962 2.3392 0.6863 O.co2 1 <1> -0.5407 50 C50 0.0988 4.8979 0.5070 C.2 1 <1> 0.2191 51 O51 0.4029 5.6436 1.4367 O.2 1 <1> -0.3360 52 N52 0.1652 5.3370 -0.7467 N.am 1 <1> -0.2933 53 C53 0.6347 6.7022 -1.0234 C.3 1 <1> 0.0623 54 C54 0.5692 6.9657 -2.5088 C.2 1 <1> 0.0649 55 O55 0.1342 6.1097 -3.2615 O.co2 1 <1> -0.5444 56 O56 0.9826 8.1220 -2.9929 O.co2 1 <1> -0.5444 57 H57 -0.5387 -1.0716 6.5215 H 1 <1> 0.0395 58 H58 -0.9494 0.6223 6.0666 H 1 <1> 0.0395 59 H59 -3.2405 -0.1229 5.4248 H 1 <1> 0.0671 60 H60 -2.4315 -2.8499 6.4303 H 1 <1> 0.1796 61 H61 -3.0916 -4.5390 4.4737 H 1 <1> 0.0376 62 H62 -4.5021 -4.4162 5.5873 H 1 <1> 0.0376 63 H63 -5.8515 -3.5045 3.6405 H 1 <1> 0.0328 64 H64 -4.4535 -3.8889 2.5715 H 1 <1> 0.0328 65 H65 -5.9394 -5.8957 4.3512 H 1 <1> 0.0897 66 H66 -4.6006 -7.4341 3.1147 H 1 <1> 0.1999 67 H67 -3.8394 -6.2273 2.3037 H 1 <1> 0.1999 68 H68 -3.6267 -6.3962 3.9319 H 1 <1> 0.1999 69 H69 -4.4337 0.9257 7.0211 H 1 <1> 0.1790 70 H70 -4.5435 -0.0241 9.7289 H 1 <1> 0.0559 71 H71 -3.3732 1.3422 9.6366 H 1 <1> 0.0559 72 H72 6.5762 0.7726 2.2409 H 1 <1> 0.1972 73 H73 8.1926 -1.0865 4.5748 H 1 <1> 0.0297 74 H74 7.8893 -0.8407 2.8268 H 1 <1> 0.0297 75 H75 7.8759 0.5637 3.9548 H 1 <1> 0.0297 76 H76 6.1806 -2.7000 6.5596 H 1 <1> 0.1972 77 H77 2.9811 -2.5757 6.3664 H 1 <1> 0.1972 78 H78 0.9069 3.2546 2.5212 H 1 <1> 0.0395 79 H79 1.6703 2.7625 0.9656 H 1 <1> 0.0395 80 H80 -0.5395 2.9762 -0.1682 H 1 <1> 0.0671 81 H81 -1.5901 3.9762 2.4772 H 1 <1> 0.1796 82 H82 -3.7887 2.5387 2.9433 H 1 <1> 0.0376 83 H83 -4.2856 4.0220 2.0500 H 1 <1> 0.0376 84 H84 -5.1322 2.5159 0.1908 H 1 <1> 0.0328 85 H85 -4.8109 1.1086 1.2683 H 1 <1> 0.0328 86 H86 -6.6273 3.4864 1.9380 H 1 <1> 0.0897 87 H87 -7.1946 2.0728 3.7732 H 1 <1> 0.1999 88 H88 -6.1095 0.9289 3.3174 H 1 <1> 0.1999 89 H89 -5.5896 2.4125 3.8208 H 1 <1> 0.1999 90 H90 -0.1043 4.7384 -1.5011 H 1 <1> 0.1790 91 H91 -0.0066 7.4296 -0.5042 H 1 <1> 0.0559 92 H92 1.6762 6.8137 -0.6877 H 1 <1> 0.0559 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 9 11 1 11 11 12 1 12 11 13 1 13 3 14 1 14 14 15 2 15 14 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 18 20 1 20 1 21 1 21 21 22 2 22 22 23 1 23 23 24 1 24 24 25 ar 25 25 26 ar 26 26 27 ar 27 27 28 ar 28 28 29 ar 29 29 24 ar 30 29 30 1 31 28 31 1 32 27 32 1 33 26 33 1 34 25 34 1 35 34 21 1 36 34 35 2 37 23 36 2 38 22 37 1 39 37 38 1 40 38 39 1 41 39 40 1 42 40 41 1 43 41 42 2 44 41 43 1 45 43 44 1 46 44 45 1 47 45 46 1 48 45 47 1 49 47 48 1 50 47 49 1 51 39 50 1 52 50 51 2 53 50 52 1 54 52 53 1 55 53 54 1 56 54 55 1 57 54 56 1 58 2 57 1 59 2 58 1 60 3 59 1 61 4 60 1 62 7 61 1 63 7 62 1 64 8 63 1 65 8 64 1 66 9 65 1 67 10 66 1 68 10 67 1 69 10 68 1 70 16 69 1 71 17 70 1 72 17 71 1 73 30 72 1 74 31 73 1 75 31 74 1 76 31 75 1 77 32 76 1 78 33 77 1 79 38 78 1 80 38 79 1 81 39 80 1 82 40 81 1 83 43 82 1 84 43 83 1 85 44 84 1 86 44 85 1 87 45 86 1 88 46 87 1 89 46 88 1 90 46 89 1 91 52 90 1 92 53 91 1 93 53 92 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 56 57 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:43 2004 @MOLECULE 56 57 1 90 91 1 0 0 SMALL GASTEIGER @ATOM 1 S1 0.2145 -0.0722 0.7778 S.3 1 <1> -0.1151 2 C2 1.8959 0.6227 0.8280 C.3 1 <1> 0.0276 3 C3 2.8669 -0.3441 0.1518 C.3 1 <1> 0.1230 4 N4 2.4890 -0.5114 -1.2589 N.am 1 <1> -0.2861 5 C5 2.1291 -1.7084 -1.7134 C.2 1 <1> 0.1942 6 O6 2.0836 -2.6692 -0.9468 O.2 1 <1> -0.3385 7 C7 1.7763 -1.8879 -3.1706 C.3 1 <1> 0.0305 8 C8 1.3552 -3.3357 -3.4181 C.3 1 <1> 0.0037 9 C9 1.2019 -3.5719 -4.9200 C.3 1 <1> 0.0133 10 N10 0.1372 -2.7056 -5.4460 N.4 1 <1> 0.2239 11 C11 0.8431 -5.0175 -5.1681 C.2 1 <1> 0.0908 12 O12 -0.1785 -5.4831 -4.6907 O.co2 1 <1> -0.5407 13 O13 1.6349 -5.7775 -5.9016 O.co2 1 <1> -0.5407 14 C14 4.2689 0.2105 0.2349 C.2 1 <1> 0.2191 15 O15 4.5226 1.3153 -0.2425 O.2 1 <1> -0.3360 16 N16 5.2296 -0.4957 0.8242 N.am 1 <1> -0.2933 17 C17 6.5864 0.0588 0.9357 C.3 1 <1> 0.0623 18 C18 7.4911 -0.9536 1.5966 C.2 1 <1> 0.0649 19 O19 7.0550 -2.0494 1.9088 O.co2 1 <1> -0.5444 20 O20 8.7539 -0.6530 1.8365 O.co2 1 <1> -0.5444 21 C21 -0.9328 1.1123 1.4210 C.2 1 <1> 0.0992 22 C22 -2.1074 1.2919 0.8016 C.2 1 <1> 0.0992 23 C23 -3.1041 2.2683 1.2953 C.2 1 <1> 0.2071 24 C24 -2.7855 3.0607 2.5040 C.ar 1 <1> 0.1089 25 C25 -1.5561 2.8670 3.1451 C.ar 1 <1> 0.1089 26 C26 -1.2390 3.6084 4.2896 C.ar 1 <1> 0.1344 27 C27 -2.1513 4.5436 4.7928 C.ar 1 <1> 0.1468 28 C28 -3.3806 4.7373 4.1516 C.ar 1 <1> 0.1468 29 C29 -3.6978 3.9959 3.0072 C.ar 1 <1> 0.1344 30 O30 -4.9008 4.1855 2.3798 O.3 1 <1> -0.3623 31 O31 -4.2733 5.6525 4.6441 O.3 1 <1> -0.3614 32 O32 -1.8409 5.2691 5.9127 O.3 1 <1> -0.3614 33 O33 -0.0360 3.4188 4.9170 O.3 1 <1> -0.3623 34 C34 -0.5756 1.8843 2.6321 C.2 1 <1> 0.2071 35 O35 0.5044 1.7143 3.1956 O.2 1 <1> -0.3300 36 O36 -4.1767 2.4182 0.7122 O.2 1 <1> -0.3300 37 S37 -2.4761 0.3378 -0.6429 S.3 1 <1> -0.1151 38 C38 -2.9500 1.4524 -2.0015 C.3 1 <1> 0.0276 39 C39 -3.3696 0.6254 -3.2159 C.3 1 <1> 0.1230 40 N40 -4.5432 -0.1901 -2.8716 N.am 1 <1> -0.2861 41 C41 -4.4663 -1.5172 -2.9134 C.2 1 <1> 0.1942 42 O42 -3.4049 -2.0626 -3.2112 O.2 1 <1> -0.3385 43 C43 -5.6821 -2.3543 -2.5952 C.3 1 <1> 0.0305 44 C44 -5.3140 -3.8355 -2.6683 C.3 1 <1> 0.0037 45 C45 -6.5814 -4.6815 -2.5556 C.3 1 <1> 0.0133 46 N46 -7.2128 -4.4466 -1.2490 N.4 1 <1> 0.2239 47 C47 -6.2245 -6.1428 -2.6867 C.2 1 <1> 0.0908 48 O48 -5.4554 -6.6566 -1.8911 O.co2 1 <1> -0.5407 49 O49 -6.7445 -6.8643 -3.6621 O.co2 1 <1> -0.5407 50 C50 -3.7165 1.5495 -4.3586 C.2 1 <1> 0.2191 51 O51 -4.5978 2.3961 -4.2192 O.2 1 <1> -0.3360 52 N52 -3.0690 1.4480 -5.5160 N.am 1 <1> -0.2933 53 C53 -3.3826 2.3702 -6.6169 C.3 1 <1> 0.0623 54 C54 -2.5490 2.0142 -7.8246 C.2 1 <1> 0.0649 55 O55 -1.7939 1.0568 -7.7839 O.co2 1 <1> -0.5444 56 O56 -2.6372 2.7388 -8.9243 O.co2 1 <1> -0.5444 57 H57 1.9188 1.5831 0.2922 H 1 <1> 0.0395 58 H58 2.2083 0.7685 1.8726 H 1 <1> 0.0395 59 H59 2.8415 -1.3176 0.6633 H 1 <1> 0.0671 60 H60 2.5025 0.2747 -1.8768 H 1 <1> 0.1796 61 H61 0.9408 -1.2237 -3.4367 H 1 <1> 0.0376 62 H62 2.6511 -1.6596 -3.7971 H 1 <1> 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H85 -8.0475 -5.0077 -1.1823 H 1 <1> 0.1999 86 H86 -6.5805 -4.7097 -0.5094 H 1 <1> 0.1999 87 H87 -7.4628 -3.4744 -1.1578 H 1 <1> 0.1999 88 H88 -2.3689 0.7443 -5.6372 H 1 <1> 0.1790 89 H89 -4.4469 2.2866 -6.8818 H 1 <1> 0.0559 90 H90 -3.1509 3.4026 -6.3162 H 1 <1> 0.0559 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 9 11 1 11 11 12 1 12 11 13 1 13 3 14 1 14 14 15 2 15 14 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 18 20 1 20 1 21 1 21 21 22 2 22 22 23 1 23 23 24 1 24 24 25 ar 25 25 26 ar 26 26 27 ar 27 27 28 ar 28 28 29 ar 29 29 24 ar 30 29 30 1 31 28 31 1 32 27 32 1 33 26 33 1 34 25 34 1 35 34 21 1 36 34 35 2 37 23 36 2 38 22 37 1 39 37 38 1 40 38 39 1 41 39 40 1 42 40 41 1 43 41 42 2 44 41 43 1 45 43 44 1 46 44 45 1 47 45 46 1 48 45 47 1 49 47 48 1 50 47 49 1 51 39 50 1 52 50 51 2 53 50 52 1 54 52 53 1 55 53 54 1 56 54 55 1 57 54 56 1 58 2 57 1 59 2 58 1 60 3 59 1 61 4 60 1 62 7 61 1 63 7 62 1 64 8 63 1 65 8 64 1 66 9 65 1 67 10 66 1 68 10 67 1 69 10 68 1 70 16 69 1 71 17 70 1 72 17 71 1 73 30 72 1 74 31 73 1 75 32 74 1 76 33 75 1 77 38 76 1 78 38 77 1 79 39 78 1 80 40 79 1 81 43 80 1 82 43 81 1 83 44 82 1 84 44 83 1 85 45 84 1 86 46 85 1 87 46 86 1 88 46 87 1 89 52 88 1 90 53 89 1 91 53 90 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 78 82 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:43 2004 @MOLECULE 78 82 1 148 152 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.9275 3.3380 1.5399 N.am 1 <1> -0.2443 2 C2 -1.5351 2.8668 1.5524 C.3 1 <1> 0.0876 3 C3 -0.9993 3.3723 2.9048 C.3 1 <1> 0.1205 4 O4 -2.1099 4.0535 3.4940 O.3 1 <1> -0.2923 5 C5 -3.1759 3.9980 2.6676 C.2 1 <1> 0.3378 6 O6 -4.2562 4.5014 2.9283 O.2 1 <1> -0.2944 7 C7 0.3654 4.1432 3.0679 C.3 1 <1> 0.0966 8 O8 1.2015 3.5629 4.0724 O.3 1 <1> -0.2967 9 C9 2.5367 3.4251 3.9284 C.2 1 <1> 0.2602 10 C10 3.3082 2.1316 3.8206 C.3 1 <1> 0.0815 11 C11 4.1277 1.8803 2.5412 C.3 1 <1> 0.0832 12 C12 3.7373 0.4748 2.0474 C.3 1 <1> 0.0129 13 C13 3.2764 -0.0546 0.6768 C.3 1 <1> 0.0953 14 C14 2.8891 0.7278 -0.5919 C.3 1 <1> 0.0938 15 C15 1.3922 0.4845 -0.8604 C.3 1 <1> -0.0083 16 C16 0.5669 1.6859 -1.3566 C.3 1 <1> 0.0276 17 C17 -0.7246 1.9349 -0.6145 C.2 1 <1> 0.1314 18 C18 -1.0657 3.2062 0.1254 C.3 1 <1> 0.0505 19 C19 0.1540 4.1215 0.1808 C.3 1 <1> -0.0494 20 O20 -1.5483 1.0486 -0.6126 O.2 1 <1> -0.3379 21 C21 0.2678 1.5116 -2.8428 C.3 1 <1> -0.0516 22 O22 3.1309 2.1239 -0.3986 O.3 1 <1> -0.3742 23 C23 4.0319 2.6518 -1.3756 C.3 1 <1> 0.0373 24 C24 3.7179 0.2428 -1.7778 C.3 1 <1> -0.0333 25 O25 4.3024 -0.9594 0.2603 O.3 1 <1> -0.3421 26 C26 3.9449 -2.3227 0.5019 C.3 1 <1> 0.1909 27 O27 5.0997 -3.0658 0.9010 O.3 1 <1> -0.3454 28 C28 4.7574 -4.4083 1.2549 C.3 1 <1> 0.0642 29 C29 4.1572 -5.1692 0.0580 C.3 1 <1> 0.0190 30 C30 2.9584 -4.4125 -0.5435 C.3 1 <1> 0.0124 31 C31 3.2837 -2.9221 -0.7531 C.3 1 <1> 0.1482 32 O32 2.0742 -2.2118 -1.0316 O.3 1 <1> -0.3813 33 N33 2.5687 -5.0253 -1.8216 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3.1151 0.4534 C.3 1 <1> 0.0742 56 C56 -5.2614 2.7871 1.0473 C.3 1 <1> -0.0109 57 N57 -6.1969 2.4496 -0.0352 N.4 1 <1> 0.2378 58 C58 -7.5236 2.1702 0.5331 C.3 1 <1> -0.0061 59 C59 -8.4716 1.7734 -0.5732 C.ar 1 <1> -0.0029 60 C60 -9.1965 2.7550 -1.2595 C.ar 1 <1> -0.0535 61 C61 -10.0754 2.3871 -2.2852 C.ar 1 <1> -0.0613 62 C62 -10.2296 1.0376 -2.6246 C.ar 1 <1> -0.0617 63 C63 -9.5047 0.0560 -1.9383 C.ar 1 <1> -0.0613 64 C64 -8.6257 0.4239 -0.9126 C.ar 1 <1> -0.0535 65 C65 -6.2926 3.5798 -0.9702 C.3 1 <1> -0.0427 66 H66 0.8926 4.1675 2.1164 H 1 <1> 0.0610 67 H67 2.6171 1.3026 3.9586 H 1 <1> 0.0491 68 H68 3.8435 2.6125 1.7883 H 1 <1> 0.0614 69 H69 2.9787 0.1331 2.7484 H 1 <1> 0.0350 70 H70 1.1811 2.5832 -1.3192 H 1 <1> 0.0427 71 H71 -1.8467 3.7473 -0.4046 H 1 <1> 0.0450 72 H72 3.2266 -2.2874 1.3183 H 1 <1> 0.0939 73 H73 4.0528 -4.4054 2.0839 H 1 <1> 0.0596 74 H74 2.0911 -4.5154 0.1052 H 1 <1> 0.0879 75 H75 3.9615 -2.8194 -1.5980 H 1 <1> 0.0702 76 H76 5.4770 3.4394 1.5828 H 1 <1> 0.0911 77 H77 8.5338 2.8417 -0.2000 H 1 <1> 0.0621 78 H78 9.0546 5.1004 0.7540 H 1 <1> 0.0648 79 H79 -1.4868 1.7692 1.6067 H 1 <1> 0.0597 80 H80 2.3778 -0.6449 0.9091 H 1 <1> 0.0629 81 H81 1.3086 -0.3006 -1.6262 H 1 <1> 0.0305 82 H82 0.9307 0.1437 0.0781 H 1 <1> 0.0305 83 H83 0.4749 4.3531 -0.8456 H 1 <1> 0.0241 84 H84 -0.1035 5.0588 0.6956 H 1 <1> 0.0241 85 H85 0.9773 3.6178 0.7084 H 1 <1> 0.0241 86 H86 -0.3217 2.3718 -3.1928 H 1 <1> 0.0241 87 H87 1.2080 1.4665 -3.4119 H 1 <1> 0.0241 88 H88 -0.3123 0.5909 -3.0032 H 1 <1> 0.0241 89 H89 4.1825 3.7240 -1.1816 H 1 <1> 0.0524 90 H90 5.0013 2.1363 -1.3092 H 1 <1> 0.0524 91 H91 3.6085 2.5262 -2.3830 H 1 <1> 0.0524 92 H92 4.7825 0.4242 -1.5688 H 1 <1> 0.0258 93 H93 3.5613 -0.8354 -1.9290 H 1 <1> 0.0258 94 H94 3.4322 0.7942 -2.6857 H 1 <1> 0.0258 95 H95 4.9234 -5.2830 -0.7230 H 1 <1> 0.0346 96 H96 3.8115 -6.1588 0.3913 H 1 <1> 0.0346 97 H97 1.6685 -2.5835 -1.8060 H 1 <1> 0.2103 98 H98 3.3479 -5.0083 -2.4608 H 1 <1> 0.2031 99 H99 1.1512 -4.7488 -3.3507 H 1 <1> 0.0778 100 H100 0.5775 -4.3209 -1.7089 H 1 <1> 0.0778 101 H101 1.7259 -3.2388 -2.5779 H 1 <1> 0.0778 102 H102 3.0274 -6.9704 -1.1659 H 1 <1> 0.0778 103 H103 1.3311 -6.4659 -0.8907 H 1 <1> 0.0778 104 H104 1.8917 -6.8926 -2.5485 H 1 <1> 0.0778 105 H105 5.7115 -6.1709 2.0389 H 1 <1> 0.0255 106 H106 6.7646 -5.1724 0.9893 H 1 <1> 0.0255 107 H107 6.3833 -4.6333 2.6653 H 1 <1> 0.0255 108 H108 5.2972 -0.0957 3.4160 H 1 <1> 0.0234 109 H109 4.5804 -1.4641 2.5096 H 1 <1> 0.0234 110 H110 5.7144 -0.3295 1.6901 H 1 <1> 0.0234 111 H111 7.5319 3.2966 3.8427 H 1 <1> 0.0343 112 H112 6.0905 4.3730 3.7491 H 1 <1> 0.0343 113 H113 8.7760 7.5593 4.2056 H 1 <1> 0.0524 114 H114 8.2940 7.5244 2.4811 H 1 <1> 0.0524 115 H115 7.0905 7.1429 3.7659 H 1 <1> 0.0524 116 H116 7.4337 6.7375 1.2924 H 1 <1> 0.0258 117 H117 6.1624 5.4971 1.0625 H 1 <1> 0.0258 118 H118 6.2065 6.4802 2.5713 H 1 <1> 0.0258 119 H119 10.2796 3.2382 1.3770 H 1 <1> 0.2100 120 H120 7.3685 4.8275 -0.9430 H 1 <1> 0.0255 121 H121 6.3345 3.3672 -1.0221 H 1 <1> 0.0255 122 H122 6.1069 4.5678 0.3015 H 1 <1> 0.0255 123 H123 3.6595 2.1964 5.9429 H 1 <1> 0.0243 124 H124 4.6755 1.0093 5.0675 H 1 <1> 0.0243 125 H125 5.0379 2.7702 4.9537 H 1 <1> 0.0243 126 H126 -0.8957 5.9017 3.0255 H 1 <1> 0.0287 127 H127 0.1472 5.7624 4.4876 H 1 <1> 0.0287 128 H128 0.9525 7.5386 2.9728 H 1 <1> 0.0231 129 H129 2.1530 6.2156 3.1000 H 1 <1> 0.0231 130 H130 1.1101 6.3550 1.6379 H 1 <1> 0.0231 131 H131 -0.2932 2.5692 4.7725 H 1 <1> 0.0257 132 H132 -1.5821 1.5971 3.9969 H 1 <1> 0.0257 133 H133 0.0970 1.5592 3.3458 H 1 <1> 0.0257 134 H134 -3.9790 4.0236 -0.1607 H 1 <1> 0.0576 135 H135 -3.5633 2.2709 -0.1703 H 1 <1> 0.0576 136 H136 -5.1769 1.9258 1.7262 H 1 <1> 0.0835 137 H137 -5.6494 3.6591 1.5942 H 1 <1> 0.0835 138 H138 -5.8625 1.6420 -0.5371 H 1 <1> 0.2035 139 H139 -7.4535 1.3436 1.2554 H 1 <1> 0.0867 140 H140 -7.9136 3.0706 1.0303 H 1 <1> 0.0867 141 H141 -9.0772 3.7999 -0.9967 H 1 <1> 0.0622 142 H142 -10.6366 3.1472 -2.8167 H 1 <1> 0.0618 143 H143 -10.9102 0.7528 -3.4187 H 1 <1> 0.0618 144 H144 -9.6240 -0.9889 -2.2011 H 1 <1> 0.0618 145 H145 -8.0644 -0.3361 -0.3812 H 1 <1> 0.0622 146 H146 -5.2964 3.7821 -1.3906 H 1 <1> 0.0778 147 H147 -6.9833 3.3314 -1.7894 H 1 <1> 0.0778 148 H148 -6.6464 4.4763 -0.4401 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 1 1 6 5 6 2 7 3 7 1 8 7 66 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 67 1 13 10 11 1 14 11 68 1 15 11 12 1 16 12 69 1 17 12 13 1 18 13 14 1 19 14 15 1 20 15 16 1 21 16 70 1 22 16 17 1 23 17 18 1 24 18 71 1 25 18 2 1 26 18 19 1 27 17 20 2 28 16 21 1 29 14 22 1 30 22 23 1 31 14 24 1 32 13 25 1 33 25 26 1 34 26 72 1 35 26 27 1 36 27 28 1 37 28 73 1 38 28 29 1 39 29 30 1 40 30 74 1 41 30 31 1 42 31 75 1 43 31 26 1 44 31 32 1 45 30 33 1 46 33 34 1 47 33 35 1 48 28 36 1 49 12 37 1 50 11 38 1 51 38 39 1 52 39 76 1 53 39 40 1 54 40 41 1 55 41 77 1 56 41 42 1 57 42 78 1 58 42 43 1 59 43 44 1 60 44 39 1 61 43 45 1 62 45 46 1 63 43 47 1 64 42 48 1 65 41 49 1 66 10 50 1 67 9 51 2 68 7 52 1 69 52 53 1 70 3 54 1 71 1 55 1 72 55 56 1 73 56 57 1 74 57 58 1 75 58 59 1 76 59 60 ar 77 60 61 ar 78 61 62 ar 79 62 63 ar 80 63 64 ar 81 64 59 ar 82 57 65 1 83 2 79 1 84 13 80 1 85 15 81 1 86 15 82 1 87 19 83 1 88 19 84 1 89 19 85 1 90 21 86 1 91 21 87 1 92 21 88 1 93 23 89 1 94 23 90 1 95 23 91 1 96 24 92 1 97 24 93 1 98 24 94 1 99 29 95 1 100 29 96 1 101 32 97 1 102 33 98 1 103 34 99 1 104 34 100 1 105 34 101 1 106 35 102 1 107 35 103 1 108 35 104 1 109 36 105 1 110 36 106 1 111 36 107 1 112 37 108 1 113 37 109 1 114 37 110 1 115 44 111 1 116 44 112 1 117 46 113 1 118 46 114 1 119 46 115 1 120 47 116 1 121 47 117 1 122 47 118 1 123 48 119 1 124 49 120 1 125 49 121 1 126 49 122 1 127 50 123 1 128 50 124 1 129 50 125 1 130 52 126 1 131 52 127 1 132 53 128 1 133 53 129 1 134 53 130 1 135 54 131 1 136 54 132 1 137 54 133 1 138 55 134 1 139 55 135 1 140 56 136 1 141 56 137 1 142 57 138 1 143 58 139 1 144 58 140 1 145 60 141 1 146 61 142 1 147 62 143 1 148 63 144 1 149 64 145 1 150 65 146 1 151 65 147 1 152 65 148 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 78 82 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:43 2004 @MOLECULE 78 82 1 145 149 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -3.0793 2.5509 -0.0418 N.am 1 <1> -0.2443 2 C2 -1.6339 2.3103 -0.1602 C.3 1 <1> 0.0876 3 C3 -1.0408 3.1157 1.0108 C.3 1 <1> 0.1205 4 O4 -2.1773 3.7069 1.6461 O.3 1 <1> -0.2923 5 C5 -3.3062 3.3468 0.9994 C.2 1 <1> 0.3378 6 O6 -4.4202 3.7137 1.3353 O.2 1 <1> -0.2944 7 C7 0.1763 4.1052 0.8594 C.3 1 <1> 0.0966 8 O8 1.2133 3.8412 1.8079 O.3 1 <1> -0.2967 9 C9 2.5257 3.8895 1.4952 C.2 1 <1> 0.2602 10 C10 3.4951 2.7320 1.4706 C.3 1 <1> 0.0815 11 C11 4.1904 2.3965 0.1381 C.3 1 <1> 0.0832 12 C12 3.9986 0.8841 -0.0803 C.3 1 <1> 0.0129 13 C13 3.4808 0.0639 -1.2764 C.3 1 <1> 0.0953 14 C14 2.8158 0.5491 -2.5779 C.3 1 <1> 0.0938 15 C15 1.3642 0.0346 -2.5889 C.3 1 <1> -0.0083 16 C16 0.2878 0.9912 -3.1339 C.3 1 <1> 0.0276 17 C17 -0.9314 1.1599 -2.2587 C.2 1 <1> 0.1314 18 C18 -1.4021 2.4701 -1.6743 C.3 1 <1> 0.0505 19 C19 -0.3648 3.5593 -1.9316 C.3 1 <1> -0.0494 20 O20 -1.5801 0.1700 -2.0067 O.2 1 <1> -0.3379 21 C21 -0.1480 0.5220 -4.5190 C.3 1 <1> -0.0516 22 O22 2.8288 1.9781 -2.6308 O.3 1 <1> -0.3742 23 C23 3.3303 2.4634 -3.8790 C.3 1 <1> 0.0373 24 C24 3.5723 0.0035 -3.7856 C.3 1 <1> -0.0333 25 O25 2.5627 -0.8780 -0.7152 O.3 1 <1> -0.3421 26 C26 3.1140 -2.1963 -0.6611 C.3 1 <1> 0.1909 27 O27 2.5398 -3.0071 -1.6896 O.3 1 <1> -0.3454 28 C28 3.1481 -4.3006 -1.7324 C.3 1 <1> 0.0642 29 C29 2.9285 -5.0686 -0.4158 C.3 1 <1> 0.0190 30 C30 3.4082 -4.2504 0.7975 C.3 1 <1> 0.0124 31 C31 2.8904 -2.8015 0.7372 C.3 1 <1> 0.1482 32 O32 3.5856 -2.0133 1.7070 O.3 1 <1> -0.3813 33 N33 2.9615 -4.8912 2.0428 N.4 1 <1> 0.2351 34 C34 3.5675 -4.2039 3.1922 C.3 1 <1> -0.0430 35 C35 3.3732 -6.3024 2.0428 C.3 1 <1> -0.0430 36 C36 2.5852 -5.1021 -2.9026 C.3 1 <1> -0.0384 37 C37 5.3497 0.2640 0.2644 C.3 1 <1> -0.0576 38 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7 1 8 7 65 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 66 1 13 10 11 1 14 11 67 1 15 11 12 1 16 12 68 1 17 12 13 1 18 13 69 1 19 13 14 1 20 14 15 1 21 15 16 1 22 16 70 1 23 16 17 1 24 17 18 1 25 18 71 1 26 18 2 1 27 18 19 1 28 17 20 2 29 16 21 1 30 14 22 1 31 22 23 1 32 14 24 1 33 13 25 1 34 25 26 1 35 26 72 1 36 26 27 1 37 27 28 1 38 28 73 1 39 28 29 1 40 29 30 1 41 30 74 1 42 30 31 1 43 31 75 1 44 31 26 1 45 31 32 1 46 30 33 1 47 33 34 1 48 33 35 1 49 28 36 1 50 12 37 1 51 11 38 1 52 38 39 1 53 39 76 1 54 39 40 1 55 40 41 1 56 41 77 1 57 41 42 1 58 42 78 1 59 42 43 1 60 43 44 1 61 44 39 1 62 43 45 1 63 45 46 1 64 43 47 1 65 42 48 1 66 41 49 1 67 10 50 1 68 9 51 2 69 7 52 1 70 52 53 1 71 3 54 1 72 1 55 1 73 55 56 1 74 56 57 1 75 57 58 1 76 58 59 1 77 59 60 ar 78 60 61 ar 79 61 62 ar 80 62 63 ar 81 63 64 ar 82 64 59 ar 83 2 79 1 84 15 80 1 85 15 81 1 86 19 82 1 87 19 83 1 88 19 84 1 89 21 85 1 90 21 86 1 91 21 87 1 92 23 88 1 93 23 89 1 94 23 90 1 95 24 91 1 96 24 92 1 97 24 93 1 98 29 94 1 99 29 95 1 100 32 96 1 101 33 97 1 102 34 98 1 103 34 99 1 104 34 100 1 105 35 101 1 106 35 102 1 107 35 103 1 108 36 104 1 109 36 105 1 110 36 106 1 111 37 107 1 112 37 108 1 113 37 109 1 114 44 110 1 115 44 111 1 116 46 112 1 117 46 113 1 118 46 114 1 119 47 115 1 120 47 116 1 121 47 117 1 122 48 118 1 123 49 119 1 124 49 120 1 125 49 121 1 126 50 122 1 127 50 123 1 128 50 124 1 129 52 125 1 130 52 126 1 131 53 127 1 132 53 128 1 133 53 129 1 134 54 130 1 135 54 131 1 136 54 132 1 137 55 133 1 138 55 134 1 139 56 135 1 140 56 136 1 141 57 137 1 142 57 138 1 143 58 139 1 144 58 140 1 145 60 141 1 146 61 142 1 147 62 143 1 148 63 144 1 149 64 145 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 15 16 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:43 2004 @MOLECULE 15 16 1 27 28 1 0 0 SMALL GASTEIGER @ATOM 1 S1 0.4032 -1.0877 -1.3543 S.3 1 <1> -0.1109 2 C2 1.9536 -0.2729 -1.0994 C.ar 1 <1> 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<1> 0.0644 25 H25 4.8744 1.8692 0.3028 H 1 <1> 0.0637 26 H26 5.1689 0.5999 -1.8120 H 1 <1> 0.0637 27 H27 3.3009 -0.7700 -2.7088 H 1 <1> 0.0646 @BOND 1 1 2 1 2 2 3 ar 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 2 10 8 10 1 11 6 11 1 12 3 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 2 ar 17 4 16 1 18 6 17 1 19 7 18 1 20 10 19 1 21 10 20 1 22 11 21 1 23 11 22 1 24 11 23 1 25 12 24 1 26 13 25 1 27 14 26 1 28 15 27 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 74 77 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:43 2004 @MOLECULE 74 77 1 131 134 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -6.2907 -5.0108 4.6586 N.4 1 <1> 0.2351 2 C2 -5.4421 -4.7730 3.4820 C.3 1 <1> 0.0124 3 C3 -4.4609 -3.6208 3.7661 C.3 1 <1> 0.1482 4 C4 -3.7483 -3.1758 2.4755 C.3 1 <1> 0.1909 5 O5 -4.6788 -2.8367 1.4440 O.3 1 <1> -0.3454 6 C6 -5.4746 -3.9645 1.0704 C.3 1 <1> 0.0642 7 C7 -6.3202 -4.4721 2.2532 C.3 1 <1> 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0.0427 72 H72 -0.6724 -2.0651 2.0979 H 1 <1> 0.0911 73 H73 2.4654 -0.5560 2.9897 H 1 <1> 0.0619 74 H74 3.3081 -3.3501 2.0907 H 1 <1> 0.0635 75 H75 -5.7893 -4.7644 5.4976 H 1 <1> 0.2031 76 H76 -7.0559 -3.7033 2.5319 H 1 <1> 0.0346 77 H77 -6.8375 -5.3978 1.9608 H 1 <1> 0.0346 78 H78 -6.9876 -4.4733 -0.3732 H 1 <1> 0.0255 79 H79 -7.0552 -2.7752 0.1924 H 1 <1> 0.0255 80 H80 -5.7762 -3.2943 -0.9651 H 1 <1> 0.0255 81 H81 -5.8840 -1.8660 0.6441 H 1 <1> 0.0305 82 H82 -4.4380 -1.4412 -0.3427 H 1 <1> 0.0305 83 H83 -6.0858 -0.7516 2.7129 H 1 <1> 0.2103 84 H84 -5.5758 1.2468 1.6501 H 1 <1> 0.0258 85 H85 -4.1195 1.2629 2.6927 H 1 <1> 0.0258 86 H86 -3.9535 1.3793 0.9028 H 1 <1> 0.0258 87 H87 -6.2480 2.1912 -0.1214 H 1 <1> 0.0241 88 H88 -5.9705 1.3353 1.4272 H 1 <1> 0.0241 89 H89 -4.6037 1.6100 0.2865 H 1 <1> 0.0241 90 H90 -7.4567 2.1114 -2.5741 H 1 <1> 0.0241 91 H91 -6.3543 3.1196 -3.5620 H 1 <1> 0.0241 92 H92 -6.7799 1.4526 -4.0959 H 1 <1> 0.0241 93 H93 -3.8029 1.6547 -5.2810 H 1 <1> 0.2099 94 H94 -2.5503 4.3187 -3.8005 H 1 <1> 0.2104 95 H95 -2.7799 4.0914 -1.4995 H 1 <1> 0.0259 96 H96 -4.5089 3.7772 -1.8454 H 1 <1> 0.0259 97 H97 -3.5420 2.5839 -0.9042 H 1 <1> 0.0259 98 H98 -1.4980 3.2193 -4.7594 H 1 <1> 0.0287 99 H99 0.0286 3.1032 -3.8103 H 1 <1> 0.0287 100 H100 0.1148 1.6872 -5.8316 H 1 <1> 0.0231 101 H101 0.1790 0.6861 -4.3479 H 1 <1> 0.0231 102 H102 -1.3477 0.8022 -5.2970 H 1 <1> 0.0231 103 H103 0.9045 3.1758 0.9138 H 1 <1> 0.0243 104 H104 0.5394 2.2263 2.3879 H 1 <1> 0.0243 105 H105 1.5976 1.5353 1.1043 H 1 <1> 0.0243 106 H106 0.4191 -2.0072 -0.1534 H 1 <1> 0.0343 107 H107 0.8318 -3.4786 0.8003 H 1 <1> 0.0343 108 H108 3.3456 0.4302 -1.4182 H 1 <1> 0.0524 109 H109 4.2431 -1.0860 -1.0966 H 1 <1> 0.0524 110 H110 2.6236 -1.1415 -1.8834 H 1 <1> 0.0524 111 H111 4.1468 -2.6715 -0.6018 H 1 <1> 0.0258 112 H112 2.9769 -3.9840 -0.2603 H 1 <1> 0.0258 113 H113 2.5838 -2.7134 -1.4753 H 1 <1> 0.0258 114 H114 6.2714 0.0934 1.7213 H 1 <1> 0.0650 115 H115 8.5668 1.0400 1.6453 H 1 <1> 0.0638 116 H116 10.5368 -0.4693 1.7537 H 1 <1> 0.0638 117 H117 10.2114 -2.9250 1.9378 H 1 <1> 0.0638 118 H118 7.9160 -3.8714 2.0139 H 1 <1> 0.0650 119 H119 4.2059 -1.5774 4.3244 H 1 <1> 0.0255 120 H120 2.6671 -1.4182 5.2270 H 1 <1> 0.0255 121 H121 3.1777 -3.0210 4.5826 H 1 <1> 0.0255 122 H122 -2.4242 -0.1174 4.1744 H 1 <1> 0.0234 123 H123 -0.9489 -0.9780 3.6354 H 1 <1> 0.0234 124 H124 -0.9397 0.8151 3.8076 H 1 <1> 0.0234 125 H125 -3.9269 -4.3321 5.5099 H 1 <1> 0.2103 126 H126 -7.3109 -6.5976 5.5886 H 1 <1> 0.0778 127 H127 -7.2436 -6.6932 3.8014 H 1 <1> 0.0778 128 H128 -5.7788 -7.0591 4.7839 H 1 <1> 0.0778 129 H129 -7.2003 -3.1186 4.5335 H 1 <1> 0.0778 130 H130 -8.0559 -4.4226 3.6530 H 1 <1> 0.0778 131 H131 -8.1339 -4.3412 5.4508 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 60 1 3 2 3 1 4 3 61 1 5 3 4 1 6 4 62 1 7 4 5 1 8 5 6 1 9 6 63 1 10 6 7 1 11 7 2 1 12 6 8 1 13 4 9 1 14 9 10 1 15 10 64 1 16 10 11 1 17 11 65 1 18 11 12 1 19 12 66 1 20 12 13 1 21 13 67 1 22 13 14 1 23 14 15 1 24 15 16 1 25 16 68 1 26 16 17 1 27 17 18 1 28 18 69 1 29 18 19 1 30 19 70 1 31 19 20 1 32 20 21 1 33 21 71 1 34 21 22 1 35 22 23 1 36 23 10 1 37 23 24 1 38 23 25 1 39 21 26 1 40 20 27 2 41 19 28 1 42 18 29 1 43 17 30 1 44 17 31 1 45 16 32 1 46 32 33 1 47 14 34 2 48 13 35 1 49 12 36 1 50 36 37 1 51 37 72 1 52 37 38 1 53 38 39 1 54 39 73 1 55 39 40 1 56 40 74 1 57 40 41 1 58 41 42 1 59 42 37 1 60 41 43 1 61 43 44 1 62 41 45 1 63 40 46 1 64 46 47 1 65 47 48 2 66 47 49 1 67 49 50 ar 68 50 51 ar 69 51 52 ar 70 52 53 ar 71 53 54 ar 72 54 49 ar 73 39 55 1 74 11 56 1 75 3 57 1 76 1 58 1 77 1 59 1 78 1 75 1 79 7 76 1 80 7 77 1 81 8 78 1 82 8 79 1 83 8 80 1 84 22 81 1 85 22 82 1 86 24 83 1 87 25 84 1 88 25 85 1 89 25 86 1 90 26 87 1 91 26 88 1 92 26 89 1 93 28 90 1 94 28 91 1 95 28 92 1 96 29 93 1 97 30 94 1 98 31 95 1 99 31 96 1 100 31 97 1 101 32 98 1 102 32 99 1 103 33 100 1 104 33 101 1 105 33 102 1 106 35 103 1 107 35 104 1 108 35 105 1 109 42 106 1 110 42 107 1 111 44 108 1 112 44 109 1 113 44 110 1 114 45 111 1 115 45 112 1 116 45 113 1 117 50 114 1 118 51 115 1 119 52 116 1 120 53 117 1 121 54 118 1 122 55 119 1 123 55 120 1 124 55 121 1 125 56 122 1 126 56 123 1 127 56 124 1 128 57 125 1 129 58 126 1 130 58 127 1 131 58 128 1 132 59 129 1 133 59 130 1 134 59 131 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 14 15 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:43 2004 @MOLECULE 14 15 1 27 28 1 0 0 SMALL GASTEIGER @ATOM 1 C1 3.5099 1.6161 0.8250 C.3 1 <1> -0.0429 2 C2 2.5675 0.3678 0.0625 C.ar 1 <1> -0.0581 3 C3 1.1698 0.4031 0.1347 C.ar 1 <1> -0.0417 4 C4 0.4116 -0.6012 -0.4788 C.ar 1 <1> 0.0575 5 C5 1.0511 -1.6408 -1.1645 C.ar 1 <1> -0.0446 6 C6 2.4487 -1.6761 -1.2368 C.ar 1 <1> -0.0692 7 C7 3.2070 -0.6718 -0.6232 C.ar 1 <1> -0.0685 8 N8 -1.0011 -0.5655 -0.4058 N.pl3 1 <1> -0.2229 9 N9 -1.4511 0.7327 -0.7642 N.am 1 <1> -0.1965 10 C10 -2.5637 1.2056 -0.2098 C.2 1 <1> 0.2920 11 N11 -3.3186 0.5602 0.6749 N.am 1 <1> -0.2896 12 C12 -2.9386 -0.7909 1.1118 C.3 1 <1> 0.0450 13 C13 -1.4235 -1.0015 0.9330 C.3 1 <1> 0.0655 14 O14 -2.9304 2.3516 -0.5483 O.2 1 <1> -0.3299 15 H15 2.8301 2.3341 1.3070 H 1 <1> 0.0270 16 H16 4.1668 1.1760 1.5897 H 1 <1> 0.0270 17 H17 4.1128 2.1441 0.0715 H 1 <1> 0.0270 18 H18 0.6747 1.2081 0.6656 H 1 <1> 0.0589 19 H19 0.4640 -2.4185 -1.6395 H 1 <1> 0.0587 20 H20 2.9438 -2.4810 -1.7679 H 1 <1> 0.0565 21 H21 4.2892 -0.6992 -0.6791 H 1 <1> 0.0567 22 H22 -0.9391 1.2832 -1.4236 H 1 <1> 0.2034 23 H23 -4.1422 0.9928 1.0417 H 1 <1> 0.1736 24 H24 -3.1895 -0.9199 2.1750 H 1 <1> 0.0525 25 H25 -3.4723 -1.5388 0.5071 H 1 <1> 0.0525 26 H26 -0.8777 -0.4113 1.6838 H 1 <1> 0.0549 27 H27 -1.1832 -2.0687 1.0477 H 1 <1> 0.0549 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 4 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 8 1 15 10 14 2 16 1 15 1 17 1 16 1 18 1 17 1 19 3 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 9 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 13 26 1 28 13 27 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 36 39 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:44 2004 @MOLECULE 36 39 1 72 75 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.9046 2.8531 -5.0484 N.pl3 1 <1> -0.3079 2 C2 -0.4534 3.5936 -3.9302 C.ar 1 <1> 0.0513 3 C3 -0.1245 2.6715 -2.9293 C.ar 1 <1> -0.0023 4 C4 -0.4027 1.3376 -3.5068 C.2 1 <1> 0.0020 5 C5 -0.8575 1.5264 -4.7531 C.2 1 <1> 0.0081 6 C6 -0.2094 0.0078 -2.8181 C.3 1 <1> 0.1387 7 N7 1.0556 -0.5950 -3.2626 N.am 1 <1> -0.2800 8 C8 2.0020 -0.8855 -2.3745 C.2 1 <1> 0.2290 9 O9 1.8791 -0.5255 -1.2048 O.2 1 <1> -0.3337 10 C10 3.2031 -1.6419 -2.7937 C.ar 1 <1> 0.0640 11 C11 3.1977 -2.3839 -3.9809 C.ar 1 <1> 0.0290 12 N12 4.2861 -3.0690 -4.3602 N.ar 1 <1> -0.2819 13 C13 5.4126 -3.0771 -3.6347 C.ar 1 <1> 0.0586 14 C14 5.4795 -2.3542 -2.4377 C.ar 1 <1> 0.0073 15 C15 4.3627 -1.6267 -2.0094 C.ar 1 <1> -0.0299 16 C16 6.6565 -2.3626 -1.6796 C.ar 1 <1> -0.0485 17 C17 7.7666 -3.0941 -2.1186 C.ar 1 <1> -0.0591 18 C18 7.6997 -3.8170 -3.3156 C.ar 1 <1> -0.0557 19 C19 6.5227 -3.8086 -4.0737 C.ar 1 <1> -0.0306 20 C20 -1.3552 -0.9115 -3.1678 C.2 1 <1> 0.2246 21 O21 -1.3930 -1.4550 -4.2706 O.2 1 <1> -0.3355 22 N22 -2.3234 -1.1334 -2.2835 N.am 1 <1> -0.2832 23 C23 -3.1016 -0.0073 -1.7475 C.3 1 <1> 0.0292 24 C24 -4.1366 0.4344 -2.7811 C.3 1 <1> -0.0331 25 C25 -4.9456 -0.7773 -3.2417 C.3 1 <1> -0.0515 26 C26 -5.8090 -0.3874 -4.4406 C.3 1 <1> -0.0558 27 C27 -6.6786 -1.5733 -4.8483 C.3 1 <1> -0.0653 28 C28 -2.6155 -2.5048 -1.8420 C.3 1 <1> 0.0292 29 C29 -1.9047 -2.7755 -0.5167 C.3 1 <1> -0.0331 30 C30 -2.1431 -4.2255 -0.0978 C.3 1 <1> -0.0515 31 C31 -1.5022 -4.4733 1.2670 C.3 1 <1> -0.0558 32 C32 -1.6685 -5.9415 1.6480 C.3 1 <1> -0.0653 33 C33 0.3566 3.1214 -1.6939 C.ar 1 <1> -0.0604 34 C34 0.5088 4.4932 -1.4594 C.ar 1 <1> -0.0689 35 C35 0.1800 5.4152 -2.4603 C.ar 1 <1> -0.0673 36 C36 -0.3011 4.9654 -3.6957 C.ar 1 <1> -0.0419 37 H37 -1.2186 3.2548 -5.9433 H 1 <1> 0.1869 38 H38 -1.1488 0.7285 -5.4346 H 1 <1> 0.0719 39 H39 -0.1920 0.1511 -1.7277 H 1 <1> 0.0708 40 H40 1.2045 -0.7866 -4.2327 H 1 <1> 0.1798 41 H41 2.3068 -2.4047 -4.5982 H 1 <1> 0.0921 42 H42 4.3953 -1.0608 -1.0854 H 1 <1> 0.0655 43 H43 6.7083 -1.8028 -0.7528 H 1 <1> 0.0636 44 H44 8.6779 -3.1007 -1.5316 H 1 <1> 0.0622 45 H45 8.5593 -4.3833 -3.6555 H 1 <1> 0.0630 46 H46 6.4709 -4.3684 -5.0005 H 1 <1> 0.0688 47 H47 -3.6241 -0.3178 -0.8307 H 1 <1> 0.0516 48 H48 -2.4326 0.8383 -1.5298 H 1 <1> 0.0516 49 H49 -4.8209 1.1699 -2.3330 H 1 <1> 0.0284 50 H50 -3.6295 0.8757 -3.6517 H 1 <1> 0.0284 51 H51 -4.2653 -1.5879 -3.5416 H 1 <1> 0.0266 52 H52 -5.6010 -1.1197 -2.4274 H 1 <1> 0.0266 53 H53 -6.4612 0.4566 -4.1718 H 1 <1> 0.0263 54 H54 -5.1660 -0.1093 -5.2886 H 1 <1> 0.0263 55 H55 -7.2965 -1.2844 -5.7113 H 1 <1> 0.0230 56 H56 -6.0427 -2.4247 -5.1322 H 1 <1> 0.0230 57 H57 -7.3379 -1.8589 -4.0154 H 1 <1> 0.0230 58 H58 -3.6989 -2.6270 -1.6963 H 1 <1> 0.0516 59 H59 -2.2546 -3.2232 -2.5927 H 1 <1> 0.0516 60 H60 -0.8232 -2.6118 -0.6332 H 1 <1> 0.0284 61 H61 -2.3030 -2.1096 0.2630 H 1 <1> 0.0284 62 H62 -3.2233 -4.4198 -0.0244 H 1 <1> 0.0266 63 H63 -1.6888 -4.9057 -0.8332 H 1 <1> 0.0266 64 H64 -0.4290 -4.2361 1.2237 H 1 <1> 0.0263 65 H65 -1.9936 -3.8500 2.0286 H 1 <1> 0.0263 66 H66 -1.2048 -6.1112 2.6309 H 1 <1> 0.0230 67 H67 -2.7372 -6.1948 1.7077 H 1 <1> 0.0230 68 H68 -1.1726 -6.5809 0.9029 H 1 <1> 0.0230 69 H69 0.6113 2.4075 -0.9189 H 1 <1> 0.0581 70 H70 0.8812 4.8415 -0.5028 H 1 <1> 0.0575 71 H71 0.2979 6.4774 -2.2787 H 1 <1> 0.0576 72 H72 -0.5557 5.6793 -4.4707 H 1 <1> 0.0599 @BOND 1 1 2 1 2 2 3 ar 3 3 4 1 4 4 5 2 5 5 1 1 6 4 6 1 7 6 7 1 8 7 8 1 9 8 9 2 10 8 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 10 ar 17 14 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 13 ar 22 6 20 1 23 20 21 2 24 20 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 22 28 1 31 28 29 1 32 29 30 1 33 30 31 1 34 31 32 1 35 3 33 ar 36 33 34 ar 37 34 35 ar 38 35 36 ar 39 36 2 ar 40 1 37 1 41 5 38 1 42 6 39 1 43 7 40 1 44 11 41 1 45 15 42 1 46 16 43 1 47 17 44 1 48 18 45 1 49 19 46 1 50 23 47 1 51 23 48 1 52 24 49 1 53 24 50 1 54 25 51 1 55 25 52 1 56 26 53 1 57 26 54 1 58 27 55 1 59 27 56 1 60 27 57 1 61 28 58 1 62 28 59 1 63 29 60 1 64 29 61 1 65 30 62 1 66 30 63 1 67 31 64 1 68 31 65 1 69 32 66 1 70 32 67 1 71 32 68 1 72 33 69 1 73 34 70 1 74 35 71 1 75 36 72 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 23 25 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:44 2004 @MOLECULE 23 25 1 35 37 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -2.4588 2.6045 -1.6233 F 1 <1> -0.2301 2 C2 -1.3964 2.0162 -1.0336 C.ar 1 <1> 0.1213 3 C3 -1.5937 1.0378 -0.0517 C.ar 1 <1> 0.0473 4 C4 -0.4920 0.4277 0.5598 C.ar 1 <1> -0.0187 5 C5 0.8069 0.7959 0.1896 C.ar 1 <1> 0.0708 6 C6 1.0042 1.7742 -0.7922 C.ar 1 <1> 0.0589 7 C7 -0.0975 2.3844 -1.4038 C.ar 1 <1> -0.0119 8 C8 2.3943 2.1324 -1.1524 C.2 1 <1> 0.1758 9 C9 3.4809 1.4228 -0.4409 C.2 1 <1> 0.0597 10 C10 3.1889 0.4997 0.4855 C.2 1 <1> 0.0226 11 N11 1.9113 0.1711 0.8160 N.pl3 1 <1> -0.2890 12 C12 1.6729 -0.8528 1.8435 C.3 1 <1> 0.0304 13 C13 1.2750 -2.1642 1.1722 C.3 1 <1> -0.0437 14 C14 4.8937 1.7335 -0.7535 C.2 1 <1> 0.0823 15 O15 5.1616 2.5987 -1.5708 O.co2 1 <1> -0.5388 16 O16 5.8640 1.0744 -0.1481 O.co2 1 <1> -0.5388 17 O17 2.6363 2.9836 -2.0067 O.2 1 <1> -0.3392 18 C18 -2.9669 0.6486 0.3396 C.2 1 <1> 0.1122 19 O19 -3.3544 0.1437 1.5788 O.3 1 <1> -0.2966 20 C20 -4.7268 -0.0853 1.5126 C.2 1 <1> 0.1272 21 N21 -5.1496 0.2580 0.3101 N.2 1 <1> -0.2504 22 C22 -4.0579 0.7194 -0.4352 C.2 1 <1> 0.0553 23 C23 -5.5854 -0.6332 2.6273 C.3 1 <1> 0.0043 24 H24 -0.6447 -0.3298 1.3200 H 1 <1> 0.0656 25 H25 0.0553 3.1419 -2.1640 H 1 <1> 0.0659 26 H26 4.0074 -0.0076 0.9941 H 1 <1> 0.0738 27 H27 2.5906 -1.0160 2.4275 H 1 <1> 0.0532 28 H28 0.8575 -0.5314 2.5082 H 1 <1> 0.0532 29 H29 1.0986 -2.9243 1.9475 H 1 <1> 0.0250 30 H30 0.3512 -2.0234 0.5920 H 1 <1> 0.0250 31 H31 2.0843 -2.5079 0.5113 H 1 <1> 0.0250 32 H32 -4.0898 1.0738 -1.4644 H 1 <1> 0.0977 33 H33 -6.6259 -0.7019 2.2772 H 1 <1> 0.0348 34 H34 -5.2361 -1.6369 2.9111 H 1 <1> 0.0348 35 H35 -5.5439 0.0384 3.4975 H 1 <1> 0.0348 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 1 15 9 14 1 16 14 15 1 17 14 16 1 18 8 17 2 19 3 18 1 20 18 19 1 21 19 20 1 22 20 21 2 23 21 22 1 24 22 18 2 25 20 23 1 26 4 24 1 27 7 25 1 28 10 26 1 29 12 27 1 30 12 28 1 31 13 29 1 32 13 30 1 33 13 31 1 34 22 32 1 35 23 33 1 36 23 34 1 37 23 35 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 46 48 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:44 2004 @MOLECULE 46 48 1 97 99 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.3794 3.9947 0.4177 N.am 1 <1> -0.2763 2 C2 0.1954 4.2284 1.7503 C.3 1 <1> 0.0528 3 C3 -0.1945 5.5972 2.3386 C.3 1 <1> 0.0675 4 O4 -1.6110 5.7842 2.2793 O.3 1 <1> -0.3758 5 C5 -2.0972 5.7310 0.9355 C.3 1 <1> 0.0675 6 C6 -1.7945 4.3691 0.2834 C.3 1 <1> 0.0528 7 C7 0.3259 3.4844 -0.5879 C.2 1 <1> 0.2446 8 O8 -0.1727 3.4024 -1.7093 O.2 1 <1> -0.3321 9 C9 1.7386 3.0059 -0.3529 C.3 1 <1> 0.0609 10 N10 1.7152 1.8111 0.5031 N.4 1 <1> 0.2467 11 C11 0.8278 0.8005 -0.0903 C.3 1 <1> 0.0567 12 C12 1.6550 -0.4035 -0.5385 C.3 1 <1> 0.0003 13 C13 0.9653 -1.0838 -1.7202 C.3 1 <1> -0.0476 14 C14 2.0090 -1.8021 -2.5744 C.3 1 <1> -0.0557 15 C15 1.3265 -2.4422 -3.7799 C.3 1 <1> -0.0653 16 C16 -0.1889 0.3590 0.9351 C.2 1 <1> 0.2419 17 O17 0.1791 0.0127 2.0566 O.2 1 <1> -0.3324 18 N18 -1.4823 0.3446 0.6257 N.am 1 <1> -0.2892 19 C19 -2.4795 0.0042 1.6508 C.3 1 <1> 0.0663 20 C20 -2.4521 -1.5017 1.9078 C.3 1 <1> 0.1033 21 O21 -3.2760 -1.8078 3.0358 O.3 1 <1> -0.3870 22 C22 -2.9793 -2.2382 0.6772 C.3 1 <1> 0.0834 23 O23 -2.7708 -1.4328 -0.4859 O.3 1 <1> -0.3892 24 C24 -2.2354 -3.5634 0.5192 C.3 1 <1> -0.0220 25 C25 -2.9200 -4.4069 -0.5554 C.3 1 <1> -0.0443 26 C26 -2.9787 -5.8619 -0.0992 C.3 1 <1> -0.0626 27 C27 -2.1283 -4.3133 -1.8566 C.3 1 <1> -0.0626 28 C28 -3.8694 0.4128 1.1647 C.3 1 <1> -0.0250 29 C29 -4.3322 1.6524 1.9289 C.3 1 <1> -0.0389 30 C30 -5.3668 2.4288 1.0932 C.3 1 <1> -0.0501 31 C31 -5.9135 3.6456 1.8626 C.3 1 <1> -0.0528 32 C32 -6.4887 3.2348 3.2308 C.3 1 <1> -0.0530 33 C33 -5.4542 2.4584 4.0666 C.3 1 <1> -0.0528 34 C34 -4.9074 1.2416 3.2971 C.3 1 <1> -0.0501 35 C35 2.3888 2.6606 -1.6918 C.3 1 <1> 0.0255 36 C36 3.8899 2.7621 -1.5635 C.ar 1 <1> -0.0414 37 C37 4.5044 2.5259 -0.3279 C.ar 1 <1> -0.0584 38 C38 5.8961 2.6200 -0.2089 C.ar 1 <1> -0.0615 39 C39 6.6734 2.9502 -1.3255 C.ar 1 <1> -0.0617 40 C40 6.0589 3.1864 -2.5611 C.ar 1 <1> -0.0615 41 C41 4.6672 3.0923 -2.6801 C.ar 1 <1> -0.0584 42 H42 2.3109 3.7914 0.1363 H 1 <1> 0.0970 43 H43 0.3146 1.2279 -0.9492 H 1 <1> 0.0967 44 H44 -2.2474 0.5338 2.5724 H 1 <1> 0.0577 45 H45 -1.4303 -1.8168 2.1089 H 1 <1> 0.0642 46 H46 -4.0431 -2.4317 0.7984 H 1 <1> 0.0620 47 H47 -0.1642 3.4479 2.4369 H 1 <1> 0.0539 48 H48 1.2923 4.1886 1.6788 H 1 <1> 0.0539 49 H49 0.1228 5.6497 3.3905 H 1 <1> 0.0580 50 H50 0.2898 6.3979 1.7604 H 1 <1> 0.0580 51 H51 -3.1868 5.8816 0.9357 H 1 <1> 0.0580 52 H52 -1.6101 6.5172 0.3401 H 1 <1> 0.0580 53 H53 -2.4035 3.5925 0.7692 H 1 <1> 0.0539 54 H54 -2.0368 4.4198 -0.7884 H 1 <1> 0.0539 55 H55 2.6437 1.4262 0.5782 H 1 <1> 0.2032 56 H56 1.3684 2.0529 1.4181 H 1 <1> 0.2032 57 H57 2.6557 -0.0723 -0.8529 H 1 <1> 0.0326 58 H58 1.7410 -1.1252 0.2871 H 1 <1> 0.0326 59 H59 0.2370 -1.8217 -1.3527 H 1 <1> 0.0267 60 H60 0.4561 -0.3304 -2.3391 H 1 <1> 0.0267 61 H61 2.7592 -1.0812 -2.9313 H 1 <1> 0.0263 62 H62 2.4977 -2.5897 -1.9822 H 1 <1> 0.0263 63 H63 2.0843 -2.9568 -4.3890 H 1 <1> 0.0230 64 H64 0.5797 -3.1759 -3.4424 H 1 <1> 0.0230 65 H65 0.8412 -1.6673 -4.3914 H 1 <1> 0.0230 66 H66 -1.7765 0.5653 -0.3042 H 1 <1> 0.1793 67 H67 -2.9425 -1.3468 3.7966 H 1 <1> 0.2100 68 H68 -3.1007 -1.8966 -1.2465 H 1 <1> 0.2099 69 H69 -1.1958 -3.3735 0.2140 H 1 <1> 0.0293 70 H70 -2.2522 -4.1162 1.4700 H 1 <1> 0.0293 71 H71 -3.9379 -4.0301 -0.7337 H 1 <1> 0.0296 72 H72 -3.4726 -6.4617 -0.8779 H 1 <1> 0.0232 73 H73 -1.9604 -6.2472 0.0577 H 1 <1> 0.0232 74 H74 -3.5569 -5.9396 0.8333 H 1 <1> 0.0232 75 H75 -2.0909 -3.2620 -2.1782 H 1 <1> 0.0232 76 H76 -1.1021 -4.6761 -1.6982 H 1 <1> 0.0232 77 H77 -2.6204 -4.9098 -2.6389 H 1 <1> 0.0232 78 H78 -3.8346 0.6489 0.0910 H 1 <1> 0.0291 79 H79 -4.5831 -0.4043 1.3460 H 1 <1> 0.0291 80 H80 -3.4658 2.3044 2.1139 H 1 <1> 0.0301 81 H81 -4.8922 2.7879 0.1682 H 1 <1> 0.0268 82 H82 -6.2096 1.7654 0.8492 H 1 <1> 0.0268 83 H83 -5.0994 4.3660 2.0307 H 1 <1> 0.0265 84 H84 -6.7160 4.1167 1.2762 H 1 <1> 0.0265 85 H85 -6.7794 4.1368 3.7893 H 1 <1> 0.0265 86 H86 -7.3661 2.5893 3.0780 H 1 <1> 0.0265 87 H87 -4.6115 3.1218 4.3108 H 1 <1> 0.0265 88 H88 -5.9289 2.0992 4.9915 H 1 <1> 0.0265 89 H89 -4.1048 0.7705 3.8835 H 1 <1> 0.0268 90 H90 -5.7215 0.5212 3.1290 H 1 <1> 0.0268 91 H91 2.1249 1.6325 -1.9805 H 1 <1> 0.0375 92 H92 2.0491 3.3660 -2.4644 H 1 <1> 0.0375 93 H93 3.9026 2.2702 0.5367 H 1 <1> 0.0620 94 H94 6.3719 2.4372 0.7478 H 1 <1> 0.0618 95 H95 7.7510 3.0230 -1.2334 H 1 <1> 0.0618 96 H96 6.6607 3.4421 -3.4257 H 1 <1> 0.0618 97 H97 4.1914 3.2751 -3.6368 H 1 <1> 0.0620 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 1 7 1 8 7 8 2 9 7 9 1 10 9 42 1 11 9 10 1 12 10 11 1 13 11 43 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 1 18 11 16 1 19 16 17 2 20 16 18 1 21 18 19 1 22 19 44 1 23 19 20 1 24 20 45 1 25 20 21 1 26 20 22 1 27 22 46 1 28 22 23 1 29 22 24 1 30 24 25 1 31 25 26 1 32 25 27 1 33 19 28 1 34 28 29 1 35 29 30 1 36 30 31 1 37 31 32 1 38 32 33 1 39 33 34 1 40 34 29 1 41 9 35 1 42 35 36 1 43 36 37 ar 44 37 38 ar 45 38 39 ar 46 39 40 ar 47 40 41 ar 48 41 36 ar 49 2 47 1 50 2 48 1 51 3 49 1 52 3 50 1 53 5 51 1 54 5 52 1 55 6 53 1 56 6 54 1 57 10 55 1 58 10 56 1 59 12 57 1 60 12 58 1 61 13 59 1 62 13 60 1 63 14 61 1 64 14 62 1 65 15 63 1 66 15 64 1 67 15 65 1 68 18 66 1 69 21 67 1 70 23 68 1 71 24 69 1 72 24 70 1 73 25 71 1 74 26 72 1 75 26 73 1 76 26 74 1 77 27 75 1 78 27 76 1 79 27 77 1 80 28 78 1 81 28 79 1 82 29 80 1 83 30 81 1 84 30 82 1 85 31 83 1 86 31 84 1 87 32 85 1 88 32 86 1 89 33 87 1 90 33 88 1 91 34 89 1 92 34 90 1 93 35 91 1 94 35 92 1 95 37 93 1 96 38 94 1 97 39 95 1 98 40 96 1 99 41 97 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 70 73 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:44 2004 @MOLECULE 70 73 1 130 133 1 0 0 SMALL GASTEIGER @ATOM 1 S1 13.6021 -3.2454 0.6957 S.3 1 <1> 0.2043 2 O2 12.9931 -4.2859 1.4647 O.co2 1 <1> -0.3779 3 O3 12.9375 -3.1335 -0.5655 O.co2 1 <1> -0.3779 4 O4 13.4856 -1.8808 1.4735 O.3 1 <1> -0.2651 5 C5 12.2321 -1.4156 1.7719 C.ar 1 <1> 0.0821 6 C6 12.0799 -0.2071 2.4621 C.ar 1 <1> -0.0282 7 C7 10.7989 0.2683 2.7671 C.ar 1 <1> -0.0500 8 C8 9.6701 -0.4647 2.3819 C.ar 1 <1> -0.0403 9 C9 9.8222 -1.6733 1.6917 C.ar 1 <1> -0.0500 10 C10 11.1032 -2.1487 1.3867 C.ar 1 <1> -0.0282 11 C11 8.2884 0.0481 2.7108 C.3 1 <1> -0.0161 12 C12 7.7880 0.9320 1.5693 C.3 1 <1> 0.0296 13 C13 6.4064 1.4448 1.8983 C.2 1 <1> 0.1943 14 O14 5.8690 1.1279 2.9583 O.2 1 <1> -0.3385 15 N15 5.7705 2.2391 1.0417 N.am 1 <1> -0.2868 16 C16 4.4198 2.7270 1.3557 C.3 1 <1> 0.1148 17 C17 4.4079 4.2544 1.3150 C.3 1 <1> -0.0206 18 C18 5.4266 4.7986 2.3155 C.3 1 <1> -0.0506 19 C19 5.3793 6.3259 2.3109 C.3 1 <1> -0.0558 20 C20 6.3966 6.8693 3.3101 C.3 1 <1> -0.0653 21 C21 3.4413 2.1888 0.3393 C.2 1 <1> 0.2187 22 O22 3.8537 1.6752 -0.6994 O.2 1 <1> -0.3360 23 N23 2.1335 2.2701 0.5674 N.am 1 <1> -0.2876 24 C24 1.1796 1.8130 -0.4534 C.3 1 <1> 0.1039 25 C25 -0.2301 2.0505 0.0328 C.2 1 <1> 0.2157 26 O26 -0.4226 2.5892 1.1217 O.2 1 <1> -0.3363 27 N27 -1.2637 1.6773 -0.7164 N.am 1 <1> -0.2851 28 C28 -2.6361 1.9059 -0.2419 C.3 1 <1> 0.1160 29 C29 -3.4284 2.6518 -1.3146 C.3 1 <1> -0.0064 30 C30 -2.8695 4.0654 -1.4700 C.3 1 <1> 0.0291 31 C31 -2.6830 4.4403 -2.9208 C.ar 1 <1> -0.0098 32 C32 -3.4752 5.5757 -3.1287 C.ar 1 <1> 0.0466 33 C33 -3.5200 6.1761 -4.3926 C.ar 1 <1> -0.0342 34 C34 -2.7726 5.6410 -5.4486 C.ar 1 <1> -0.0514 35 C35 -1.9804 4.5055 -5.2407 C.ar 1 <1> -0.0525 36 C36 -1.9356 3.9052 -3.9767 C.ar 1 <1> -0.0474 37 N37 -4.1274 5.9288 -1.9413 N.2 1 <1> -0.2944 38 C38 -3.8285 5.1097 -0.9503 C.2 1 <1> -0.0019 39 C39 -3.2983 0.5788 0.0415 C.2 1 <1> 0.2189 40 O40 -3.3533 -0.2809 -0.8364 O.2 1 <1> -0.3360 41 N41 -3.8222 0.3395 1.2403 N.am 1 <1> -0.2849 42 C42 -4.4586 -0.9559 1.5191 C.3 1 <1> 0.1149 43 C43 -3.3818 -2.0005 1.8092 C.3 1 <1> -0.0206 44 C44 -4.0284 -3.3801 1.9248 C.3 1 <1> -0.0506 45 C45 -2.9697 -4.4591 1.7020 C.3 1 <1> -0.0558 46 C46 -3.5998 -5.8363 1.8891 C.3 1 <1> -0.0653 47 C47 -5.3668 -0.8229 2.7181 C.2 1 <1> 0.2189 48 O48 -4.8961 -0.5337 3.8171 O.2 1 <1> -0.3360 49 N49 -6.6757 -1.0185 2.5858 N.am 1 <1> -0.2847 50 C50 -7.5341 -1.0781 3.7777 C.3 1 <1> 0.1189 51 C51 -8.5503 0.0621 3.7310 C.3 1 <1> 0.0157 52 C52 -7.9140 1.2780 3.1012 C.2 1 <1> 0.0462 53 O53 -7.6767 1.2915 1.9045 O.co2 1 <1> -0.5463 54 O54 -7.6146 2.3264 3.8452 O.co2 1 <1> -0.5463 55 C55 -8.2623 -2.4005 3.8079 C.2 1 <1> 0.2214 56 O56 -8.7378 -2.8645 2.7728 O.2 1 <1> -0.3358 57 N57 -8.3895 -3.0636 4.9538 N.am 1 <1> -0.2736 58 C58 -8.7661 -4.4845 4.9429 C.3 1 <1> 0.1211 59 C59 -8.8426 -5.0022 6.3785 C.3 1 <1> 0.0049 60 C60 -8.9846 -6.5055 6.3646 C.ar 1 <1> -0.0446 61 C61 -10.2230 -7.0889 6.0718 C.ar 1 <1> -0.0585 62 C62 -10.3547 -8.4827 6.0589 C.ar 1 <1> -0.0615 63 C63 -9.2478 -9.2930 6.3387 C.ar 1 <1> -0.0617 64 C64 -8.0093 -8.7095 6.6315 C.ar 1 <1> -0.0615 65 C65 -7.8777 -7.3158 6.6444 C.ar 1 <1> -0.0585 66 C66 -7.7308 -5.2737 4.1777 C.2 1 <1> 0.2163 67 O67 -6.5459 -5.2101 4.5017 O.2 1 <1> -0.3362 68 N68 -8.1001 -6.0376 3.1536 N.am 1 <1> -0.3113 69 C69 -8.1536 -2.3756 6.2313 C.3 1 <1> 0.0188 70 O70 15.1214 -3.5873 0.4600 O.co2 1 <1> -0.3779 71 H71 12.9539 0.3605 2.7604 H 1 <1> 0.0675 72 H72 10.6811 1.2040 3.3015 H 1 <1> 0.0656 73 H73 8.9482 -2.2409 1.3935 H 1 <1> 0.0656 74 H74 11.2210 -3.0844 0.8523 H 1 <1> 0.0675 75 H75 7.5965 -0.7978 2.8356 H 1 <1> 0.0324 76 H76 8.3220 0.6445 3.6344 H 1 <1> 0.0324 77 H77 8.4641 1.7896 1.4377 H 1 <1> 0.0377 78 H78 7.7385 0.3473 0.6389 H 1 <1> 0.0377 79 H79 6.2112 2.5044 0.1841 H 1 <1> 0.1796 80 H80 4.1193 2.3776 2.3545 H 1 <1> 0.0664 81 H81 4.6777 4.6028 0.3071 H 1 <1> 0.0293 82 H82 3.4090 4.6270 1.5857 H 1 <1> 0.0293 83 H83 5.1859 4.4380 3.3264 H 1 <1> 0.0266 84 H84 6.4383 4.4729 2.0322 H 1 <1> 0.0266 85 H85 5.6282 6.7038 1.3083 H 1 <1> 0.0263 86 H86 4.3757 6.6689 2.6025 H 1 <1> 0.0263 87 H87 6.3561 7.9685 3.3005 H 1 <1> 0.0230 88 H88 6.1568 6.5109 4.3220 H 1 <1> 0.0230 89 H89 7.4093 6.5458 3.0278 H 1 <1> 0.0230 90 H90 1.7991 2.6422 1.4333 H 1 <1> 0.1794 91 H91 1.3338 2.3749 -1.3863 H 1 <1> 0.0627 92 H92 1.3164 0.7371 -0.6367 H 1 <1> 0.0627 93 H93 -1.1072 1.2412 -1.6026 H 1 <1> 0.1797 94 H94 -2.6168 2.4961 0.6861 H 1 <1> 0.0664 95 H95 -3.3398 2.1262 -2.2768 H 1 <1> 0.0305 96 H96 -4.4859 2.7176 -1.0191 H 1 <1> 0.0305 97 H97 -1.9166 4.1370 -0.9253 H 1 <1> 0.0439 98 H98 -4.1334 7.0553 -4.5536 H 1 <1> 0.0681 99 H99 -2.8073 6.1059 -6.4272 H 1 <1> 0.0667 100 H100 -1.4018 4.0912 -6.0584 H 1 <1> 0.0666 101 H101 -1.3222 3.0261 -3.8156 H 1 <1> 0.0670 102 H102 -4.2086 5.1758 0.0681 H 1 <1> 0.0889 103 H103 -3.7832 1.0409 1.9520 H 1 <1> 0.1797 104 H104 -5.0603 -1.2702 0.6536 H 1 <1> 0.0664 105 H105 -2.6490 -2.0184 0.9891 H 1 <1> 0.0293 106 H106 -2.8777 -1.7631 2.7576 H 1 <1> 0.0293 107 H107 -4.4601 -3.5068 2.9286 H 1 <1> 0.0266 108 H108 -4.8137 -3.4891 1.1623 H 1 <1> 0.0266 109 H109 -2.5718 -4.3857 0.6792 H 1 <1> 0.0263 110 H110 -2.1549 -4.3384 2.4310 H 1 <1> 0.0263 111 H111 -2.8315 -6.6067 1.7271 H 1 <1> 0.0230 112 H112 -3.9937 -5.9328 2.9116 H 1 <1> 0.0230 113 H113 -4.4105 -5.9801 1.1597 H 1 <1> 0.0230 114 H114 -7.0759 -1.1250 1.6756 H 1 <1> 0.1797 115 H115 -6.9189 -0.9931 4.6856 H 1 <1> 0.0666 116 H116 -9.4197 -0.2376 3.1275 H 1 <1> 0.0337 117 H117 -8.8721 0.3170 4.7515 H 1 <1> 0.0337 118 H118 -9.7409 -4.6087 4.4487 H 1 <1> 0.0669 119 H119 -7.9230 -4.7365 6.9203 H 1 <1> 0.0342 120 H120 -9.7160 -4.5668 6.8860 H 1 <1> 0.0342 121 H121 -11.0800 -6.4615 5.8551 H 1 <1> 0.0620 122 H122 -11.3137 -8.9344 5.8323 H 1 <1> 0.0618 123 H123 -9.3497 -10.3722 6.3286 H 1 <1> 0.0618 124 H124 -7.1523 -9.3369 6.8482 H 1 <1> 0.0618 125 H125 -6.9187 -6.8640 6.8710 H 1 <1> 0.0620 126 H126 -7.4145 -6.5602 2.6469 H 1 <1> 0.1751 127 H127 -9.0634 -6.0894 2.8903 H 1 <1> 0.1751 128 H128 -7.8848 -1.3282 6.0297 H 1 <1> 0.0481 129 H129 -9.0666 -2.3994 6.8443 H 1 <1> 0.0481 130 H130 -7.3266 -2.8600 6.7711 H 1 <1> 0.0481 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 5 ar 11 8 11 1 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 16 21 1 22 21 22 2 23 21 23 1 24 23 24 1 25 24 25 1 26 25 26 2 27 25 27 1 28 27 28 1 29 28 29 1 30 29 30 1 31 30 31 1 32 31 32 ar 33 32 33 ar 34 33 34 ar 35 34 35 ar 36 35 36 ar 37 36 31 ar 38 32 37 1 39 37 38 2 40 38 30 1 41 28 39 1 42 39 40 2 43 39 41 1 44 41 42 1 45 42 43 1 46 43 44 1 47 44 45 1 48 45 46 1 49 42 47 1 50 47 48 2 51 47 49 1 52 49 50 1 53 50 51 1 54 51 52 1 55 52 53 1 56 52 54 1 57 50 55 1 58 55 56 2 59 55 57 1 60 57 58 1 61 58 59 1 62 59 60 1 63 60 61 ar 64 61 62 ar 65 62 63 ar 66 63 64 ar 67 64 65 ar 68 65 60 ar 69 58 66 1 70 66 67 2 71 66 68 1 72 57 69 1 73 1 70 1 74 6 71 1 75 7 72 1 76 9 73 1 77 10 74 1 78 11 75 1 79 11 76 1 80 12 77 1 81 12 78 1 82 15 79 1 83 16 80 1 84 17 81 1 85 17 82 1 86 18 83 1 87 18 84 1 88 19 85 1 89 19 86 1 90 20 87 1 91 20 88 1 92 20 89 1 93 23 90 1 94 24 91 1 95 24 92 1 96 27 93 1 97 28 94 1 98 29 95 1 99 29 96 1 100 30 97 1 101 33 98 1 102 34 99 1 103 35 100 1 104 36 101 1 105 38 102 1 106 41 103 1 107 42 104 1 108 43 105 1 109 43 106 1 110 44 107 1 111 44 108 1 112 45 109 1 113 45 110 1 114 46 111 1 115 46 112 1 116 46 113 1 117 49 114 1 118 50 115 1 119 51 116 1 120 51 117 1 121 58 118 1 122 59 119 1 123 59 120 1 124 61 121 1 125 62 122 1 126 63 123 1 127 64 124 1 128 65 125 1 129 68 126 1 130 68 127 1 131 69 128 1 132 69 129 1 133 69 130 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 20 22 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:44 2004 @MOLECULE 20 22 1 38 40 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.3124 -1.7882 2.2171 N.4 1 <1> 0.2207 2 C2 -1.6383 -1.6531 0.9178 C.3 1 <1> -0.0033 3 C3 -1.0132 -0.2629 0.8104 C.3 1 <1> 0.1284 4 O4 0.3623 -0.3776 0.4365 O.3 1 <1> -0.3575 5 C5 0.9534 0.9132 0.2652 C.3 1 <1> 0.0896 6 C6 0.3286 1.6426 -0.9388 C.3 1 <1> 0.0100 7 C7 -1.1744 1.5038 -0.9823 C.ar 1 <1> 0.0034 8 C8 -1.8188 0.5882 -0.1418 C.ar 1 <1> 0.0054 9 C9 -3.2123 0.4606 -0.1833 C.ar 1 <1> -0.0397 10 C10 -3.9615 1.2487 -1.0653 C.ar 1 <1> -0.0190 11 C11 -3.3170 2.1642 -1.9058 C.ar 1 <1> 0.0989 12 C12 -1.9235 2.2918 -1.8643 C.ar 1 <1> 0.1022 13 O13 -1.2929 3.1878 -2.6868 O.3 1 <1> -0.3698 14 O14 -4.0501 2.9354 -2.7688 O.3 1 <1> -0.3700 15 C15 2.4442 0.7759 0.0683 C.ar 1 <1> -0.0185 16 C16 2.9426 0.0218 -1.0008 C.ar 1 <1> -0.0561 17 C17 4.3248 -0.1055 -1.1834 C.ar 1 <1> -0.0614 18 C18 5.2086 0.5212 -0.2967 C.ar 1 <1> -0.0617 19 C19 4.7103 1.2753 0.7724 C.ar 1 <1> -0.0614 20 C20 3.3281 1.4026 0.9549 C.ar 1 <1> -0.0561 21 H21 -2.7219 -2.7071 2.2804 H 1 <1> 0.1995 22 H22 -1.6452 -1.6741 2.9640 H 1 <1> 0.1995 23 H23 -3.0418 -1.0975 2.2994 H 1 <1> 0.1995 24 H24 -0.8437 -2.4085 0.8295 H 1 <1> 0.0843 25 H25 -2.3677 -1.7792 0.1042 H 1 <1> 0.0843 26 H26 -1.0606 0.2239 1.7956 H 1 <1> 0.0711 27 H27 0.7829 1.5093 1.1738 H 1 <1> 0.0650 28 H28 0.5715 2.7136 -0.8758 H 1 <1> 0.0353 29 H29 0.7382 1.2191 -1.8677 H 1 <1> 0.0353 30 H30 -3.7113 -0.2484 0.4674 H 1 <1> 0.0697 31 H31 -5.0405 1.1500 -1.0974 H 1 <1> 0.0716 32 H32 -1.9443 3.6347 -3.2146 H 1 <1> 0.1956 33 H33 -4.9705 2.7230 -2.6677 H 1 <1> 0.1956 34 H34 2.2583 -0.4635 -1.6872 H 1 <1> 0.0621 35 H35 4.7107 -0.6893 -2.0113 H 1 <1> 0.0618 36 H36 6.2788 0.4225 -0.4380 H 1 <1> 0.0618 37 H37 5.3946 1.7606 1.4589 H 1 <1> 0.0618 38 H38 2.9422 1.9864 1.7827 H 1 <1> 0.0621 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 ar 8 8 3 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 7 ar 14 12 13 1 15 11 14 1 16 5 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 15 ar 23 1 21 1 24 1 22 1 25 1 23 1 26 2 24 1 27 2 25 1 28 3 26 1 29 5 27 1 30 6 28 1 31 6 29 1 32 9 30 1 33 10 31 1 34 13 32 1 35 14 33 1 36 16 34 1 37 17 35 1 38 18 36 1 39 19 37 1 40 20 38 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 28 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:44 2004 @MOLECULE 26 28 1 51 53 1 0 0 SMALL GASTEIGER @ATOM 1 BR1 -1.0017 0.6612 -2.6440 Br 1 <1> -0.0289 2 C2 -1.8104 0.0159 -1.0504 C.ar 1 <1> 0.0399 3 C3 -2.0687 0.8941 0.0088 C.ar 1 <1> -0.0131 4 C4 -2.6646 0.4186 1.1830 C.ar 1 <1> -0.0169 5 C5 -3.0021 -0.9352 1.2980 C.ar 1 <1> 0.0997 6 C6 -2.7437 -1.8135 0.2389 C.ar 1 <1> 0.1005 7 C7 -2.1478 -1.3380 -0.9354 C.ar 1 <1> -0.0062 8 O8 -3.0740 -3.1383 0.3514 O.3 1 <1> -0.3587 9 C9 -2.7757 -4.0005 -0.7497 C.3 1 <1> 0.0322 10 O10 -3.5852 -1.4006 2.4471 O.3 1 <1> -0.3587 11 C11 -3.8451 -0.4631 3.4952 C.3 1 <1> 0.0322 12 C12 -1.7047 2.3543 -0.1153 C.3 1 <1> 0.0257 13 C13 -0.8751 2.7772 1.0962 C.3 1 <1> 0.0142 14 N14 -1.6819 2.6541 2.3189 N.4 1 <1> 0.2397 15 C15 -0.8640 2.9286 3.5091 C.3 1 <1> -0.0266 16 C16 0.2401 1.8655 3.6590 C.3 1 <1> 0.0177 17 C17 0.9399 1.5494 2.3588 C.ar 1 <1> -0.0180 18 C18 0.4088 1.9835 1.1384 C.ar 1 <1> 0.0198 19 C19 1.0690 1.6827 -0.0590 C.ar 1 <1> -0.0106 20 C20 2.2603 0.9477 -0.0359 C.ar 1 <1> 0.0993 21 C21 2.7915 0.5136 1.1845 C.ar 1 <1> 0.1018 22 C22 2.1313 0.8144 2.3819 C.ar 1 <1> -0.0153 23 O23 3.9573 -0.2057 1.2071 O.3 1 <1> -0.3577 24 C24 5.1622 0.4796 1.5586 C.3 1 <1> 0.0324 25 O25 2.9063 0.6533 -1.2076 O.3 1 <1> -0.3700 26 C26 -2.8017 3.6048 2.2648 C.3 1 <1> -0.0424 27 H27 -2.8647 1.0986 2.0031 H 1 <1> 0.0707 28 H28 -1.9477 -2.0181 -1.7555 H 1 <1> 0.0715 29 H29 -3.1004 -5.0221 -0.5028 H 1 <1> 0.0491 30 H30 -3.3125 -3.6613 -1.6479 H 1 <1> 0.0491 31 H31 -1.6923 -4.0051 -0.9397 H 1 <1> 0.0491 32 H32 -4.3110 -0.9909 4.3404 H 1 <1> 0.0491 33 H33 -2.9027 -0.0075 3.8331 H 1 <1> 0.0491 34 H34 -4.5324 0.3179 3.1380 H 1 <1> 0.0491 35 H35 -1.1106 2.5144 -1.0270 H 1 <1> 0.0382 36 H36 -2.6189 2.9649 -0.1514 H 1 <1> 0.0382 37 H37 -0.5933 3.8341 0.9799 H 1 <1> 0.0919 38 H38 -2.0575 1.7207 2.3791 H 1 <1> 0.2038 39 H39 -0.3901 3.9164 3.4111 H 1 <1> 0.0818 40 H40 -1.4993 2.9048 4.4067 H 1 <1> 0.0818 41 H41 0.9949 2.2331 4.3697 H 1 <1> 0.0376 42 H42 -0.2094 0.9355 4.0370 H 1 <1> 0.0376 43 H43 0.6578 2.0189 -1.0039 H 1 <1> 0.0721 44 H44 2.5426 0.4782 3.3269 H 1 <1> 0.0719 45 H45 6.0004 -0.2322 1.5301 H 1 <1> 0.0492 46 H46 5.3560 1.2900 0.8405 H 1 <1> 0.0492 47 H47 5.0766 0.8916 2.5749 H 1 <1> 0.0492 48 H48 2.4141 1.0199 -1.9327 H 1 <1> 0.1956 49 H49 -3.4085 3.3930 1.3721 H 1 <1> 0.0778 50 H50 -3.4311 3.4944 3.1601 H 1 <1> 0.0778 51 H51 -2.4176 4.6335 2.2009 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 5 10 1 11 10 11 1 12 3 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 ar 19 18 13 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 17 ar 25 21 23 1 26 23 24 1 27 20 25 1 28 14 26 1 29 4 27 1 30 7 28 1 31 9 29 1 32 9 30 1 33 9 31 1 34 11 32 1 35 11 33 1 36 11 34 1 37 12 35 1 38 12 36 1 39 13 37 1 40 14 38 1 41 15 39 1 42 15 40 1 43 16 41 1 44 16 42 1 45 19 43 1 46 22 44 1 47 24 45 1 48 24 46 1 49 24 47 1 50 25 48 1 51 26 49 1 52 26 50 1 53 26 51 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 29 32 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:44 2004 @MOLECULE 29 32 1 47 50 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -2.9478 -2.6574 -2.7849 F 1 <1> -0.2275 2 C2 -1.7968 -2.2041 -2.2442 C.ar 1 <1> 0.1500 3 C3 -1.8124 -1.1665 -1.3045 C.ar 1 <1> 0.1492 4 N4 -0.6687 -0.7183 -0.7692 N.ar 1 <1> -0.2450 5 C5 0.5215 -1.2350 -1.1042 C.ar 1 <1> 0.1501 6 C6 0.6101 -2.2746 -2.0376 C.ar 1 <1> 0.0760 7 C7 -0.5681 -2.7640 -2.6141 C.ar 1 <1> -0.0097 8 C8 1.9509 -2.8063 -2.3691 C.2 1 <1> 0.1779 9 C9 3.1092 -2.1925 -1.6820 C.2 1 <1> 0.0642 10 C10 2.9207 -1.1995 -0.8022 C.2 1 <1> 0.0399 11 N11 1.6881 -0.7116 -0.4982 N.pl3 1 <1> -0.2341 12 C12 1.5702 0.3392 0.4421 C.ar 1 <1> 0.0684 13 C13 0.8897 0.1273 1.6471 C.ar 1 <1> -0.0306 14 C14 0.7730 1.1670 2.5773 C.ar 1 <1> -0.0282 15 C15 1.3368 2.4186 2.3026 C.ar 1 <1> 0.1072 16 C16 2.0173 2.6306 1.0976 C.ar 1 <1> -0.0282 17 C17 2.1340 1.5909 0.1673 C.ar 1 <1> -0.0306 18 F18 1.2243 3.4212 3.1996 F 1 <1> -0.2320 19 C19 4.4784 -2.6765 -1.9672 C.2 1 <1> 0.0831 20 O20 4.6541 -3.5603 -2.7897 O.co2 1 <1> -0.5387 21 O21 5.5096 -2.1519 -1.3316 O.co2 1 <1> -0.5387 22 O22 2.0964 -3.7189 -3.1808 O.2 1 <1> -0.3394 23 N23 -3.0441 -0.5873 -0.9174 N.pl3 1 <1> -0.2899 24 C24 -3.7321 0.5294 -1.5812 C.3 1 <1> 0.0339 25 C25 -5.1451 0.6660 -0.9842 C.3 1 <1> 0.0146 26 C26 -4.9862 0.0628 0.4238 C.3 1 <1> 0.0056 27 C27 -3.8782 -0.9881 0.2247 C.3 1 <1> 0.0735 28 N28 -6.2361 -0.5388 0.9105 N.4 1 <1> 0.2242 29 C29 -4.5978 1.1158 1.4576 C.3 1 <1> -0.0169 30 H30 -0.5294 -3.5684 -3.3397 H 1 <1> 0.0626 31 H31 3.7900 -0.7654 -0.3105 H 1 <1> 0.0799 32 H32 0.4532 -0.8418 1.8599 H 1 <1> 0.0639 33 H33 0.2461 1.0029 3.5103 H 1 <1> 0.0639 34 H34 2.4538 3.5998 0.8849 H 1 <1> 0.0639 35 H35 2.6609 1.7550 -0.7657 H 1 <1> 0.0639 36 H36 -3.1791 1.4652 -1.4130 H 1 <1> 0.0519 37 H37 -3.8156 0.3318 -2.6600 H 1 <1> 0.0519 38 H38 -5.4528 1.7200 -0.9188 H 1 <1> 0.0343 39 H39 -5.8835 0.0952 -1.5663 H 1 <1> 0.0343 40 H40 -3.2494 -1.0466 1.1253 H 1 <1> 0.0576 41 H41 -4.3255 -1.9709 0.0151 H 1 <1> 0.0576 42 H42 -6.9268 0.1865 1.0243 H 1 <1> 0.2000 43 H43 -6.5756 -1.2135 0.2430 H 1 <1> 0.2000 44 H44 -6.0790 -0.9850 1.8006 H 1 <1> 0.2000 45 H45 -3.6626 1.6007 1.1410 H 1 <1> 0.0288 46 H46 -5.3882 1.8770 1.5329 H 1 <1> 0.0288 47 H47 -4.4408 0.6401 2.4369 H 1 <1> 0.0288 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 12 ar 20 15 18 1 21 9 19 1 22 19 20 1 23 19 21 1 24 8 22 2 25 3 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 23 1 31 26 28 1 32 26 29 1 33 7 30 1 34 10 31 1 35 13 32 1 36 14 33 1 37 16 34 1 38 17 35 1 39 24 36 1 40 24 37 1 41 25 38 1 42 25 39 1 43 27 40 1 44 27 41 1 45 28 42 1 46 28 43 1 47 28 44 1 48 29 45 1 49 29 46 1 50 29 47 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 12 12 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:44 2004 @MOLECULE 12 12 1 22 22 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -1.6228 0.7048 -0.7447 N.am 1 <1> -0.1577 2 O2 -1.8008 -0.1086 -1.8200 O.3 1 <1> -0.2974 3 C3 -0.3785 0.6312 0.0346 C.3 1 <1> 0.0665 4 C4 0.5411 -0.4272 -0.5729 C.3 1 <1> 0.0015 5 C5 1.8253 -0.4924 0.2187 C.2 1 <1> -0.0138 6 C6 2.0819 -1.3000 1.2567 C.2 1 <1> 0.0403 7 O7 3.3762 -1.0542 1.7095 O.3 1 <1> -0.3378 8 C8 3.9362 -0.0550 0.9168 C.2 1 <1> 0.0373 9 C9 3.0398 0.3235 -0.0044 C.2 1 <1> -0.0269 10 C10 -2.5744 1.5669 -0.3981 C.2 1 <1> 0.3117 11 O11 -2.3966 2.3388 0.5688 O.2 1 <1> -0.3206 12 N12 -3.7154 1.6076 -1.0804 N.am 1 <1> -0.2988 13 H13 -1.0312 -0.6557 -1.9247 H 1 <1> 0.2124 14 H14 0.1343 1.6040 0.0114 H 1 <1> 0.0574 15 H15 -0.6053 0.3515 1.0740 H 1 <1> 0.0574 16 H16 0.0511 -1.4114 -0.5382 H 1 <1> 0.0342 17 H17 0.7777 -0.1626 -1.6140 H 1 <1> 0.0342 18 H18 1.3914 -2.0294 1.6776 H 1 <1> 0.0943 19 H19 4.9400 0.3525 1.0278 H 1 <1> 0.0940 20 H20 3.1783 1.0852 -0.7702 H 1 <1> 0.0684 21 H21 -4.4309 2.2558 -0.8199 H 1 <1> 0.1717 22 H22 -3.8577 0.9900 -1.8539 H 1 <1> 0.1717 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 6 7 1 7 7 8 1 8 8 9 2 9 9 5 1 10 1 10 1 11 10 11 2 12 10 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 6 18 1 19 8 19 1 20 9 20 1 21 12 21 1 22 12 22 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 20 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:44 2004 @MOLECULE 20 19 1 62 61 1 0 0 SMALL GASTEIGER @ATOM 1 C1 9.9089 2.0583 -0.4304 C.3 1 <1> -0.0605 2 C2 8.1602 1.9347 -0.1859 C.3 1 <1> -0.0154 3 C3 7.4734 3.1571 -0.7932 C.3 1 <1> -0.0324 4 N4 6.1157 3.2801 -0.2432 N.4 1 <1> 0.2331 5 C5 5.2957 2.1509 -0.7053 C.3 1 <1> -0.0322 6 C6 3.8361 2.3910 -0.3222 C.3 1 <1> -0.0125 7 C7 3.0673 1.0724 -0.3933 C.3 1 <1> -0.0483 8 C8 1.5983 1.3204 -0.0540 C.3 1 <1> -0.0529 9 C9 0.8385 -0.0050 -0.0811 C.3 1 <1> -0.0531 10 C10 -0.6391 0.2488 0.2140 C.3 1 <1> -0.0531 11 C11 -1.3908 -1.0814 0.2314 C.3 1 <1> -0.0529 12 C12 -2.8760 -0.8239 0.4818 C.3 1 <1> -0.0483 13 C13 -3.6206 -2.1567 0.5439 C.3 1 <1> -0.0125 14 C14 -5.1124 -1.8976 0.7495 C.3 1 <1> -0.0322 15 N15 -5.8740 -3.0994 0.3797 N.4 1 <1> 0.2331 16 C16 -7.2514 -2.7196 0.0341 C.3 1 <1> -0.0324 17 C17 -7.9941 -3.9384 -0.5115 C.3 1 <1> -0.0154 18 C18 -9.4384 -3.4065 -1.3857 C.3 1 <1> -0.0605 19 C19 -5.8935 -4.0351 1.5133 C.3 1 <1> -0.0431 20 C20 5.5144 4.5414 -0.6996 C.3 1 <1> -0.0431 21 H21 10.3953 1.1751 0.0094 H 1 <1> 0.0232 22 H22 10.1357 2.0936 -1.5062 H 1 <1> 0.0232 23 H23 10.2938 2.9624 0.0639 H 1 <1> 0.0232 24 H24 7.7776 1.0294 -0.6798 H 1 <1> 0.0314 25 H25 7.9357 1.8982 0.8903 H 1 <1> 0.0314 26 H26 8.0416 4.0657 -0.5453 H 1 <1> 0.0814 27 H27 7.4061 3.0431 -1.8852 H 1 <1> 0.0814 28 H28 6.1538 3.2858 0.7640 H 1 <1> 0.2030 29 H29 5.3665 2.0616 -1.7993 H 1 <1> 0.0814 30 H30 5.6401 1.2207 -0.2300 H 1 <1> 0.0814 31 H31 3.7793 2.7813 0.7046 H 1 <1> 0.0317 32 H32 3.3799 3.1072 -1.0214 H 1 <1> 0.0317 33 H33 3.1327 0.6568 -1.4096 H 1 <1> 0.0267 34 H34 3.4844 0.3579 0.3316 H 1 <1> 0.0267 35 H35 1.5165 1.7571 0.9522 H 1 <1> 0.0265 36 H36 1.1539 2.0007 -0.7954 H 1 <1> 0.0265 37 H37 0.9288 -0.4664 -1.0755 H 1 <1> 0.0265 38 H38 1.2432 -0.6827 0.6850 H 1 <1> 0.0265 39 H39 -0.7457 0.7308 1.1969 H 1 <1> 0.0265 40 H40 -1.0706 0.8913 -0.5676 H 1 <1> 0.0265 41 H41 -1.2758 -1.5876 -0.7384 H 1 <1> 0.0265 42 H42 -0.9996 -1.7204 1.0367 H 1 <1> 0.0265 43 H43 -3.0072 -0.2979 1.4389 H 1 <1> 0.0267 44 H44 -3.2934 -0.2208 -0.3379 H 1 <1> 0.0267 45 H45 -3.4813 -2.7061 -0.3988 H 1 <1> 0.0317 46 H46 -3.2439 -2.7555 1.3862 H 1 <1> 0.0317 47 H47 -5.3081 -1.6633 1.8062 H 1 <1> 0.0814 48 H48 -5.4368 -1.0609 0.1135 H 1 <1> 0.0814 49 H49 -5.4365 -3.5532 -0.4069 H 1 <1> 0.2030 50 H50 -7.7743 -2.3561 0.9310 H 1 <1> 0.0814 51 H51 -7.2398 -1.9352 -0.7370 H 1 <1> 0.0814 52 H52 -7.3432 -4.4930 -1.2034 H 1 <1> 0.0314 53 H53 -8.3009 -4.5910 0.3191 H 1 <1> 0.0314 54 H54 -9.9668 -4.2893 -1.7749 H 1 <1> 0.0232 55 H55 -10.1079 -2.8591 -0.7060 H 1 <1> 0.0232 56 H56 -9.1503 -2.7611 -2.2285 H 1 <1> 0.0232 57 H57 -4.8597 -4.3140 1.7653 H 1 <1> 0.0777 58 H58 -6.3583 -3.5557 2.3874 H 1 <1> 0.0777 59 H59 -6.4530 -4.9422 1.2413 H 1 <1> 0.0777 60 H60 6.1337 5.3806 -0.3498 H 1 <1> 0.0777 61 H61 5.4725 4.5609 -1.7986 H 1 <1> 0.0777 62 H62 4.5015 4.6461 -0.2838 H 1 <1> 0.0777 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 15 19 1 19 4 20 1 20 1 21 1 21 1 22 1 22 1 23 1 23 2 24 1 24 2 25 1 25 3 26 1 26 3 27 1 27 4 28 1 28 5 29 1 29 5 30 1 30 6 31 1 31 6 32 1 32 7 33 1 33 7 34 1 34 8 35 1 35 8 36 1 36 9 37 1 37 9 38 1 38 10 39 1 39 10 40 1 40 11 41 1 41 11 42 1 42 12 43 1 43 12 44 1 44 13 45 1 45 13 46 1 46 14 47 1 47 14 48 1 48 15 49 1 49 16 50 1 50 16 51 1 51 17 52 1 52 17 53 1 53 18 54 1 54 18 55 1 55 18 56 1 56 19 57 1 57 19 58 1 58 19 59 1 59 20 60 1 60 20 61 1 61 20 62 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 52 55 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:44 2004 @MOLECULE 52 55 1 88 91 1 0 0 SMALL GASTEIGER @ATOM 1 P1 -0.0767 0.4636 0.5180 P.3 1 <1> 0.4788 2 O2 -1.1342 0.6000 1.5299 O.2 1 <1> -0.2271 3 O3 -0.6120 -0.3886 -0.6870 O.3 1 <1> -0.2770 4 C4 -1.4547 -1.4594 -0.2532 C.3 1 <1> 0.1109 5 C5 -1.6510 -2.4497 -1.4001 C.3 1 <1> 0.0777 6 C6 -1.5804 -3.8600 -0.8651 C.2 1 <1> 0.2571 7 O7 -1.8514 -4.0834 0.3032 O.2 1 <1> -0.2964 8 O8 -1.2173 -4.8735 -1.6796 O.3 1 <1> -0.3063 9 C9 -1.7087 -6.1830 -1.3819 C.3 1 <1> 0.0454 10 C10 -2.7947 -0.9060 0.1689 C.ar 1 <1> -0.0111 11 C11 -3.3322 0.2057 -0.4908 C.ar 1 <1> -0.0479 12 C12 -4.5746 0.7188 -0.0994 C.ar 1 <1> -0.0288 13 C13 -5.2796 0.1201 0.9516 C.ar 1 <1> 0.0795 14 C14 -4.7421 -0.9916 1.6113 C.ar 1 <1> -0.0288 15 C15 -3.4997 -1.5046 1.2200 C.ar 1 <1> -0.0479 16 O16 -6.4953 0.6222 1.3346 O.3 1 <1> -0.2788 17 C17 -7.3624 0.9899 0.3674 C.2 1 <1> 0.2441 18 O18 -7.2736 0.5042 -0.7482 O.2 1 <1> -0.3020 19 C19 -8.4420 2.0024 0.6663 C.3 1 <1> 0.0314 20 O20 0.3446 1.8868 0.0062 O.3 1 <1> -0.2770 21 C21 1.4850 2.3918 0.7058 C.3 1 <1> 0.1109 22 C22 1.3948 3.9145 0.7947 C.3 1 <1> 0.0777 23 C23 0.1650 4.3009 1.5810 C.2 1 <1> 0.2571 24 O24 -0.5482 3.4358 2.0620 O.2 1 <1> -0.2964 25 O25 -0.1453 5.6036 1.7517 O.3 1 <1> -0.3063 26 C26 -1.3006 5.9219 2.5321 C.3 1 <1> 0.0454 27 C27 2.7423 2.0044 -0.0351 C.ar 1 <1> -0.0111 28 C28 2.7240 1.8839 -1.4298 C.ar 1 <1> -0.0479 29 C29 3.8897 1.5247 -2.1168 C.ar 1 <1> -0.0288 30 C30 5.0739 1.2861 -1.4091 C.ar 1 <1> 0.0795 31 C31 5.0923 1.4066 -0.0144 C.ar 1 <1> -0.0288 32 C32 3.9265 1.7658 0.6726 C.ar 1 <1> -0.0479 33 O33 6.2147 0.9346 -2.0814 O.3 1 <1> -0.2788 34 C34 6.4945 1.5781 -3.2347 C.2 1 <1> 0.2441 35 O35 5.8290 2.5436 -3.5714 O.2 1 <1> -0.3020 36 C36 7.6310 1.1029 -4.1079 C.3 1 <1> 0.0314 37 O37 1.1670 -0.2531 1.1542 O.3 1 <1> -0.2842 38 C38 0.9483 -0.5870 2.5273 C.3 1 <1> 0.0825 39 C39 2.1569 -1.3526 3.0640 C.3 1 <1> 0.0742 40 O40 2.1925 -1.2484 4.4897 O.3 1 <1> -0.3530 41 C41 2.4170 -2.5152 5.1140 C.3 1 <1> 0.1406 42 N42 2.2244 -2.3871 6.5657 N.pl3 1 <1> -0.2314 43 C43 3.2059 -2.1943 7.4871 C.2 1 <1> 0.0884 44 N44 2.6559 -2.1280 8.6853 N.2 1 <1> -0.2635 45 C45 1.2733 -2.2835 8.5296 C.2 1 <1> 0.1578 46 C46 1.0337 -2.4408 7.2206 C.2 1 <1> 0.1578 47 N47 -0.2782 -2.6195 6.7656 N.2 1 <1> -0.2527 48 C48 -1.2887 -2.6352 7.6147 C.2 1 <1> 0.1791 49 N49 -1.0964 -2.4799 8.9521 N.am 1 <1> -0.2355 50 C50 0.1211 -2.3055 9.4583 C.2 1 <1> 0.2658 51 O51 0.2856 -2.1658 10.6692 O.2 1 <1> -0.3216 52 N52 -2.5515 -2.8109 7.1413 N.pl3 1 <1> -0.3256 53 H53 -0.9969 -1.9700 0.6068 H 1 <1> 0.0668 54 H54 -2.6364 -2.2936 -1.8632 H 1 <1> 0.0462 55 H55 -0.8582 -2.3135 -2.1503 H 1 <1> 0.0462 56 H56 -1.3249 -6.8889 -2.1332 H 1 <1> 0.0510 57 H57 -1.3621 -6.4963 -0.3861 H 1 <1> 0.0510 58 H58 -2.8082 -6.1876 -1.4149 H 1 <1> 0.0510 59 H59 -2.7864 0.6692 -1.3047 H 1 <1> 0.0655 60 H60 -4.9907 1.5797 -0.6101 H 1 <1> 0.0673 61 H61 -5.2879 -1.4552 2.4251 H 1 <1> 0.0673 62 H62 -3.0835 -2.3653 1.7309 H 1 <1> 0.0655 63 H63 -9.0401 2.1670 -0.2421 H 1 <1> 0.0389 64 H64 -9.0989 1.6259 1.4642 H 1 <1> 0.0389 65 H65 -7.9875 2.9558 0.9734 H 1 <1> 0.0389 66 H66 1.5240 1.9604 1.7169 H 1 <1> 0.0668 67 H67 2.2838 4.3116 1.3065 H 1 <1> 0.0462 68 H68 1.3207 4.3434 -0.2155 H 1 <1> 0.0462 69 H69 -1.4139 7.0152 2.5747 H 1 <1> 0.0510 70 H70 -2.1981 5.4866 2.0684 H 1 <1> 0.0510 71 H71 -1.1811 5.5341 3.5545 H 1 <1> 0.0510 72 H72 1.8071 2.0687 -1.9778 H 1 <1> 0.0655 73 H73 3.8754 1.4313 -3.1967 H 1 <1> 0.0673 74 H74 6.0092 1.2218 0.5336 H 1 <1> 0.0673 75 H75 3.9407 1.8592 1.7525 H 1 <1> 0.0655 76 H76 7.6975 1.7517 -4.9937 H 1 <1> 0.0389 77 H77 8.5788 1.1571 -3.5524 H 1 <1> 0.0389 78 H78 7.4462 0.0689 -4.4343 H 1 <1> 0.0389 79 H79 0.8176 0.3315 3.1183 H 1 <1> 0.0588 80 H80 0.0550 -1.2223 2.6190 H 1 <1> 0.0588 81 H81 2.0793 -2.4141 2.7865 H 1 <1> 0.0584 82 H82 3.0826 -0.9241 2.6525 H 1 <1> 0.0584 83 H83 1.7025 -3.2551 4.7240 H 1 <1> 0.0857 84 H84 3.4467 -2.8496 4.9197 H 1 <1> 0.0857 85 H85 4.2700 -2.1087 7.2720 H 1 <1> 0.1021 86 H86 -1.8853 -2.4972 9.5664 H 1 <1> 0.1995 87 H87 -2.7107 -2.9297 6.1306 H 1 <1> 0.1653 88 H88 -3.3486 -2.8252 7.7934 H 1 <1> 0.1653 @BOND 1 1 2 2 2 1 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 4 10 1 10 10 11 ar 11 11 12 ar 12 12 13 ar 13 13 14 ar 14 14 15 ar 15 15 10 ar 16 13 16 1 17 16 17 1 18 17 18 2 19 17 19 1 20 1 20 1 21 20 21 1 22 21 22 1 23 22 23 1 24 23 24 2 25 23 25 1 26 25 26 1 27 21 27 1 28 27 28 ar 29 28 29 ar 30 29 30 ar 31 30 31 ar 32 31 32 ar 33 32 27 ar 34 30 33 1 35 33 34 1 36 34 35 2 37 34 36 1 38 1 37 1 39 37 38 1 40 38 39 1 41 39 40 1 42 40 41 1 43 41 42 1 44 42 43 1 45 43 44 2 46 44 45 1 47 45 46 2 48 46 42 1 49 46 47 1 50 47 48 2 51 48 49 1 52 49 50 1 53 50 45 1 54 50 51 2 55 48 52 1 56 4 53 1 57 5 54 1 58 5 55 1 59 9 56 1 60 9 57 1 61 9 58 1 62 11 59 1 63 12 60 1 64 14 61 1 65 15 62 1 66 19 63 1 67 19 64 1 68 19 65 1 69 21 66 1 70 22 67 1 71 22 68 1 72 26 69 1 73 26 70 1 74 26 71 1 75 28 72 1 76 29 73 1 77 31 74 1 78 32 75 1 79 36 76 1 80 36 77 1 81 36 78 1 82 38 79 1 83 38 80 1 84 39 81 1 85 39 82 1 86 41 83 1 87 41 84 1 88 43 85 1 89 49 86 1 90 52 87 1 91 52 88 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 21 23 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:44 2004 @MOLECULE 21 23 1 50 52 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.4348 -0.6549 -1.3742 N.pl3 1 <1> -0.2906 2 C2 1.7285 -1.2065 -1.5297 C.ar 1 <1> 0.0539 3 C3 2.5863 -0.5025 -0.6761 C.ar 1 <1> -0.0046 4 C4 1.7364 0.5025 0.0007 C.2 1 <1> -0.0287 5 C5 0.4875 0.3512 -0.4607 C.2 1 <1> 0.0284 6 C6 -0.6685 1.2057 0.0015 C.3 1 <1> 0.0097 7 C7 -0.3646 1.9950 1.2885 C.3 1 <1> -0.0432 8 C8 1.0365 2.6297 1.2135 C.3 1 <1> -0.0489 9 C9 2.1118 1.5427 1.0289 C.3 1 <1> -0.0292 10 C10 -1.9061 0.3339 0.2090 C.3 1 <1> -0.0032 11 C11 -2.7206 0.8767 1.3823 C.3 1 <1> -0.0317 12 N12 -3.9535 0.0896 1.5288 N.4 1 <1> 0.2309 13 C13 -5.0511 0.7614 0.8184 C.3 1 <1> -0.0433 14 C14 -4.2925 -0.0292 2.9542 C.3 1 <1> -0.0433 15 C15 -1.0777 2.1673 -1.1104 C.3 1 <1> -0.0554 16 C16 3.9450 -0.8352 -0.6189 C.ar 1 <1> -0.0605 17 C17 4.4459 -1.8720 -1.4153 C.ar 1 <1> -0.0689 18 C18 3.5881 -2.5760 -2.2688 C.ar 1 <1> -0.0673 19 C19 2.2294 -2.2433 -2.3260 C.ar 1 <1> -0.0417 20 C20 -0.7726 -1.0983 -2.0860 C.3 1 <1> 0.0297 21 C21 -1.3607 -2.3166 -1.3799 C.3 1 <1> -0.0438 22 H22 -1.1073 2.7968 1.4131 H 1 <1> 0.0273 23 H23 -0.3969 1.3161 2.1534 H 1 <1> 0.0273 24 H24 1.0833 3.3191 0.3577 H 1 <1> 0.0268 25 H25 1.2444 3.1748 2.1460 H 1 <1> 0.0268 26 H26 3.0478 2.0194 0.7024 H 1 <1> 0.0306 27 H27 2.2676 1.0291 1.9891 H 1 <1> 0.0306 28 H28 -2.5307 0.3513 -0.6963 H 1 <1> 0.0324 29 H29 -1.6014 -0.6987 0.4346 H 1 <1> 0.0324 30 H30 -2.1357 0.7980 2.3105 H 1 <1> 0.0814 31 H31 -2.9889 1.9270 1.1959 H 1 <1> 0.0814 32 H32 -3.8163 -0.8347 1.1508 H 1 <1> 0.2028 33 H33 -5.9691 0.1663 0.9330 H 1 <1> 0.0777 34 H34 -5.2172 1.7617 1.2447 H 1 <1> 0.0777 35 H35 -4.8098 0.8451 -0.2515 H 1 <1> 0.0777 36 H36 -3.4665 -0.5326 3.4780 H 1 <1> 0.0777 37 H37 -4.4366 0.9704 3.3901 H 1 <1> 0.0777 38 H38 -5.2088 -0.6260 3.0734 H 1 <1> 0.0777 39 H39 -0.2363 2.8415 -1.3285 H 1 <1> 0.0237 40 H40 -1.3296 1.6031 -2.0204 H 1 <1> 0.0237 41 H41 -1.9425 2.7662 -0.7890 H 1 <1> 0.0237 42 H42 4.6092 -0.2901 0.0420 H 1 <1> 0.0581 43 H43 5.4979 -2.1296 -1.3711 H 1 <1> 0.0575 44 H44 3.9759 -3.3788 -2.8854 H 1 <1> 0.0576 45 H45 1.5652 -2.7885 -2.9869 H 1 <1> 0.0599 46 H46 -1.5213 -0.2924 -2.0885 H 1 <1> 0.0531 47 H47 -0.5160 -1.3751 -3.1192 H 1 <1> 0.0531 48 H48 -2.2631 -2.6417 -1.9184 H 1 <1> 0.0250 49 H49 -0.6294 -3.1382 -1.3778 H 1 <1> 0.0250 50 H50 -1.6346 -2.0556 -0.3470 H 1 <1> 0.0250 @BOND 1 1 2 1 2 2 3 ar 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 4 1 11 6 10 1 12 10 11 1 13 11 12 1 14 12 13 1 15 12 14 1 16 6 15 1 17 3 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 2 ar 22 1 20 1 23 20 21 1 24 7 22 1 25 7 23 1 26 8 24 1 27 8 25 1 28 9 26 1 29 9 27 1 30 10 28 1 31 10 29 1 32 11 30 1 33 11 31 1 34 12 32 1 35 13 33 1 36 13 34 1 37 13 35 1 38 14 36 1 39 14 37 1 40 14 38 1 41 15 39 1 42 15 40 1 43 15 41 1 44 16 42 1 45 17 43 1 46 18 44 1 47 19 45 1 48 20 46 1 49 20 47 1 50 21 48 1 51 21 49 1 52 21 50 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 32 33 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:44 2004 @MOLECULE 32 33 1 66 67 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -1.8632 -0.3367 -1.5410 N.am 1 <1> -0.2834 2 C2 -3.0604 -0.5044 -0.7046 C.3 1 <1> 0.0292 3 C3 -4.2958 -0.6063 -1.5981 C.3 1 <1> -0.0331 4 C4 -5.5504 -0.3533 -0.7633 C.3 1 <1> -0.0515 5 C5 -6.7881 -0.4970 -1.6477 C.3 1 <1> -0.0558 6 C6 -8.0387 -0.2028 -0.8242 C.3 1 <1> -0.0653 7 C7 -1.4668 -1.3977 -2.4781 C.3 1 <1> 0.0292 8 C8 -0.6435 -2.4502 -1.7370 C.3 1 <1> -0.0331 9 C9 -0.1914 -3.5286 -2.7206 C.3 1 <1> -0.0515 10 C10 0.5959 -4.6031 -1.9720 C.3 1 <1> -0.0558 11 C11 1.0835 -5.6581 -2.9608 C.3 1 <1> -0.0653 12 C12 -1.1388 0.7750 -1.4500 C.2 1 <1> 0.2207 13 O13 -0.5249 1.1911 -2.4313 O.2 1 <1> -0.3358 14 C14 -1.0700 1.5263 -0.1420 C.3 1 <1> 0.1153 15 N15 0.3169 1.9423 0.1117 N.am 1 <1> -0.2833 16 C16 1.0053 1.3902 1.1067 C.2 1 <1> 0.2288 17 O17 0.4460 0.6262 1.8918 O.2 1 <1> -0.3338 18 C18 2.4445 1.6950 1.2693 C.ar 1 <1> 0.0639 19 C19 3.0865 2.5817 0.3967 C.ar 1 <1> 0.0290 20 N20 4.3896 2.8571 0.5447 N.ar 1 <1> -0.2819 21 C21 5.1300 2.3080 1.5172 C.ar 1 <1> 0.0586 22 C22 4.5445 1.4135 2.4212 C.ar 1 <1> 0.0073 23 C23 3.1853 1.1013 2.2982 C.ar 1 <1> -0.0299 24 C24 5.3173 0.8393 3.4376 C.ar 1 <1> -0.0485 25 C25 6.6755 1.1596 3.5501 C.ar 1 <1> -0.0591 26 C26 7.2610 2.0541 2.6461 C.ar 1 <1> -0.0557 27 C27 6.4882 2.6283 1.6297 C.ar 1 <1> -0.0306 28 C28 -1.9667 2.7612 -0.2162 C.3 1 <1> -0.0168 29 C29 -1.9706 3.4700 1.1375 C.3 1 <1> -0.0141 30 C30 -2.9054 4.6545 1.0829 C.2 1 <1> 0.0435 31 O31 -3.5373 4.8865 0.0654 O.co2 1 <1> -0.5464 32 O32 -3.0389 5.4391 2.1360 O.co2 1 <1> -0.5464 33 H33 -2.9740 -1.4258 -0.1101 H 1 <1> 0.0516 34 H34 -3.1740 0.3629 -0.0377 H 1 <1> 0.0516 35 H35 -4.2417 0.1479 -2.3969 H 1 <1> 0.0284 36 H36 -4.3570 -1.6132 -2.0366 H 1 <1> 0.0284 37 H37 -5.6093 -1.0876 0.0535 H 1 <1> 0.0266 38 H38 -5.5244 0.6658 -0.3503 H 1 <1> 0.0266 39 H39 -6.7352 0.2175 -2.4823 H 1 <1> 0.0263 40 H40 -6.8514 -1.5239 -2.0367 H 1 <1> 0.0263 41 H41 -8.9244 -0.3084 -1.4679 H 1 <1> 0.0230 42 H42 -8.1150 -0.9159 0.0098 H 1 <1> 0.0230 43 H43 -7.9988 0.8256 -0.4359 H 1 <1> 0.0230 44 H44 -2.3627 -1.8778 -2.8987 H 1 <1> 0.0516 45 H45 -0.8549 -0.9717 -3.2868 H 1 <1> 0.0516 46 H46 0.2452 -1.9814 -1.2895 H 1 <1> 0.0284 47 H47 -1.2559 -2.9183 -0.9523 H 1 <1> 0.0284 48 H48 -1.0689 -3.9943 -3.1928 H 1 <1> 0.0266 49 H49 0.4566 -3.0837 -3.4900 H 1 <1> 0.0266 50 H50 1.4671 -4.1500 -1.4765 H 1 <1> 0.0263 51 H51 -0.0507 -5.0870 -1.2252 H 1 <1> 0.0263 52 H52 1.6488 -6.4272 -2.4141 H 1 <1> 0.0230 53 H53 0.2243 -6.1313 -3.4585 H 1 <1> 0.0230 54 H54 1.7421 -5.1942 -3.7098 H 1 <1> 0.0230 55 H55 -1.4227 0.8827 0.6773 H 1 <1> 0.0664 56 H56 0.7427 2.6404 -0.4639 H 1 <1> 0.1795 57 H57 2.5254 3.0489 -0.4045 H 1 <1> 0.0921 58 H58 2.7141 0.4110 2.9885 H 1 <1> 0.0655 59 H59 4.8640 0.1467 4.1375 H 1 <1> 0.0636 60 H60 7.2738 0.7150 4.3371 H 1 <1> 0.0622 61 H61 8.3127 2.3021 2.7332 H 1 <1> 0.0630 62 H62 6.9415 3.3209 0.9298 H 1 <1> 0.0688 63 H63 -1.5844 3.4544 -0.9799 H 1 <1> 0.0296 64 H64 -2.9955 2.4608 -0.4637 H 1 <1> 0.0296 65 H65 -2.3174 2.7786 1.9195 H 1 <1> 0.0309 66 H66 -0.9575 3.8267 1.3747 H 1 <1> 0.0309 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 1 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 1 12 1 12 12 13 2 13 12 14 1 14 14 15 1 15 15 16 1 16 16 17 2 17 16 18 1 18 18 19 ar 19 19 20 ar 20 20 21 ar 21 21 22 ar 22 22 23 ar 23 23 18 ar 24 22 24 ar 25 24 25 ar 26 25 26 ar 27 26 27 ar 28 27 21 ar 29 14 28 1 30 28 29 1 31 29 30 1 32 30 31 1 33 30 32 1 34 2 33 1 35 2 34 1 36 3 35 1 37 3 36 1 38 4 37 1 39 4 38 1 40 5 39 1 41 5 40 1 42 6 41 1 43 6 42 1 44 6 43 1 45 7 44 1 46 7 45 1 47 8 46 1 48 8 47 1 49 9 48 1 50 9 49 1 51 10 50 1 52 10 51 1 53 11 52 1 54 11 53 1 55 11 54 1 56 14 55 1 57 15 56 1 58 19 57 1 59 23 58 1 60 24 59 1 61 25 60 1 62 26 61 1 63 27 62 1 64 28 63 1 65 28 64 1 66 29 65 1 67 29 66 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 40 43 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:44 2004 @MOLECULE 40 43 1 77 80 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.7750 5.0258 1.9454 N.pl3 1 <1> -0.3080 2 C2 0.9002 5.1423 0.8394 C.ar 1 <1> 0.0512 3 C3 -0.3108 4.5428 1.2053 C.ar 1 <1> -0.0050 4 C4 -0.1160 4.0599 2.5907 C.2 1 <1> -0.0299 5 C5 1.1328 4.3804 2.9557 C.2 1 <1> 0.0054 6 C6 -1.1372 3.3385 3.4374 C.3 1 <1> 0.0030 7 C7 -1.0035 1.8316 3.2230 C.3 1 <1> 0.1192 8 N8 0.3286 1.3906 3.6610 N.am 1 <1> -0.2783 9 C9 1.2005 0.9240 2.7716 C.2 1 <1> 0.2519 10 O10 0.9112 0.9090 1.5762 O.2 1 <1> -0.3267 11 C11 2.5188 0.4228 3.2203 C.ar 1 <1> 0.1274 12 N12 2.8150 0.4077 4.5270 N.ar 1 <1> -0.2566 13 C13 3.9928 -0.0353 4.9876 C.ar 1 <1> 0.0985 14 C14 4.9624 -0.5030 4.0925 C.ar 1 <1> 0.0454 15 C15 4.6891 -0.5026 2.7195 C.ar 1 <1> 0.0855 16 C16 3.4472 -0.0321 2.2763 C.ar 1 <1> 0.0123 17 O17 5.6218 -0.9553 1.8240 O.3 1 <1> -0.3721 18 C18 6.1932 -0.9660 4.5728 C.ar 1 <1> -0.0380 19 C19 6.4545 -0.9613 5.9482 C.ar 1 <1> -0.0492 20 C20 5.4849 -0.4936 6.8433 C.ar 1 <1> -0.0215 21 C21 4.2541 -0.0306 6.3630 C.ar 1 <1> 0.0977 22 O22 3.3053 0.4271 7.2390 O.3 1 <1> -0.3690 23 C23 -2.0610 1.1131 4.0265 C.2 1 <1> 0.2210 24 O24 -2.3204 1.4821 5.1707 O.2 1 <1> -0.3358 25 N25 -2.7119 0.0812 3.4968 N.am 1 <1> -0.2834 26 C26 -2.0453 -0.7796 2.5091 C.3 1 <1> 0.0292 27 C27 -1.9322 -2.1987 3.0642 C.3 1 <1> -0.0331 28 C28 -0.8517 -2.9606 2.2982 C.3 1 <1> -0.0515 29 C29 -0.7676 -4.3925 2.8249 C.3 1 <1> -0.0558 30 C30 0.3400 -5.1410 2.0890 C.3 1 <1> -0.0653 31 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H53 -1.0351 -0.3968 2.3021 H 1 <1> 0.0516 54 H54 -1.6555 -2.1621 4.1282 H 1 <1> 0.0284 55 H55 -2.8912 -2.7238 2.9439 H 1 <1> 0.0284 56 H56 -1.1033 -2.9892 1.2278 H 1 <1> 0.0266 57 H57 0.1227 -2.4708 2.4415 H 1 <1> 0.0266 58 H58 -0.5361 -4.3814 3.9002 H 1 <1> 0.0263 59 H59 -1.7226 -4.9102 2.6522 H 1 <1> 0.0263 60 H60 0.3937 -6.1701 2.4739 H 1 <1> 0.0230 61 H61 0.1197 -5.1726 1.0118 H 1 <1> 0.0230 62 H62 1.3062 -4.6439 2.2598 H 1 <1> 0.0230 63 H63 -4.2618 -1.2852 3.9420 H 1 <1> 0.0516 64 H64 -4.2982 0.2501 4.8834 H 1 <1> 0.0516 65 H65 -4.8902 1.4913 2.8031 H 1 <1> 0.0284 66 H66 -4.8999 -0.0635 1.8935 H 1 <1> 0.0284 67 H67 -6.6766 -0.9245 3.4149 H 1 <1> 0.0266 68 H68 -6.6846 0.6551 4.2808 H 1 <1> 0.0266 69 H69 -7.2789 1.8027 2.1496 H 1 <1> 0.0263 70 H70 -7.3124 0.2076 1.3133 H 1 <1> 0.0263 71 H71 -9.5803 0.9237 1.9783 H 1 <1> 0.0230 72 H72 -9.0980 -0.5625 2.8537 H 1 <1> 0.0230 73 H73 -9.0645 1.0326 3.6900 H 1 <1> 0.0230 74 H74 -2.3145 4.0437 0.5816 H 1 <1> 0.0581 75 H75 -2.0571 5.0459 -1.6767 H 1 <1> 0.0575 76 H76 0.0918 6.1096 -2.3258 H 1 <1> 0.0576 77 H77 1.9830 6.1714 -0.7167 H 1 <1> 0.0599 @BOND 1 1 2 1 2 2 3 ar 3 3 4 1 4 4 5 2 5 5 1 1 6 4 6 1 7 6 7 1 8 7 40 1 9 7 8 1 10 8 9 1 11 9 10 2 12 9 11 1 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 11 ar 19 15 17 1 20 14 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 13 ar 25 21 22 1 26 7 23 1 27 23 24 2 28 23 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 25 31 1 35 31 32 1 36 32 33 1 37 33 34 1 38 34 35 1 39 3 36 ar 40 36 37 ar 41 37 38 ar 42 38 39 ar 43 39 2 ar 44 1 41 1 45 5 42 1 46 6 43 1 47 6 44 1 48 8 45 1 49 16 46 1 50 17 47 1 51 18 48 1 52 19 49 1 53 20 50 1 54 22 51 1 55 26 52 1 56 26 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 28 57 1 61 29 58 1 62 29 59 1 63 30 60 1 64 30 61 1 65 30 62 1 66 31 63 1 67 31 64 1 68 32 65 1 69 32 66 1 70 33 67 1 71 33 68 1 72 34 69 1 73 34 70 1 74 35 71 1 75 35 72 1 76 35 73 1 77 36 74 1 78 37 75 1 79 38 76 1 80 39 77 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 58 61 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:44 2004 @MOLECULE 58 61 1 124 127 1 0 0 SMALL GASTEIGER @ATOM 1 N1 4.7135 1.8608 0.7791 N.am 1 <1> -0.2642 2 C2 3.6817 2.2281 -0.2014 C.3 1 <1> 0.1195 3 C3 2.2783 2.2780 0.3539 C.2 1 <1> 0.2213 4 N4 1.9861 1.8109 1.5644 N.am 1 <1> -0.2690 5 C5 2.9878 1.2127 2.4587 C.3 1 <1> 0.0493 6 C6 4.2930 0.8285 1.7374 C.3 1 <1> 0.0473 7 C7 0.5947 1.8972 2.0305 C.3 1 <1> 0.1177 8 C8 0.0648 3.3107 1.7937 C.3 1 <1> -0.0204 9 C9 -0.9788 3.6483 2.8574 C.3 1 <1> -0.0506 10 C10 -1.5552 5.0366 2.5829 C.3 1 <1> -0.0558 11 C11 -2.5772 5.3853 3.6611 C.3 1 <1> -0.0653 12 C12 -0.2537 0.9074 1.2685 C.2 1 <1> 0.2187 13 O13 -0.3211 0.9712 0.0420 O.2 1 <1> -0.3360 14 N14 -0.9280 -0.0334 1.9235 N.am 1 <1> -0.2920 15 C15 -1.7622 -0.9905 1.1825 C.3 1 <1> 0.0638 16 C16 -3.1042 -0.3423 0.8456 C.3 1 <1> 0.0784 17 O17 -3.0435 1.0570 1.1340 O.3 1 <1> -0.3895 18 C18 -3.4090 -0.5437 -0.6380 C.3 1 <1> -0.0122 19 C19 -4.9056 -0.3542 -0.8809 C.3 1 <1> 0.0415 20 C20 -5.6412 -1.6565 -0.5684 C.3 1 <1> -0.0343 21 C21 -7.0649 -1.3412 -0.1184 C.3 1 <1> -0.0618 22 C22 -5.6848 -2.5289 -1.8197 C.3 1 <1> -0.0618 23 C23 -5.1377 0.0209 -2.3250 C.2 1 <1> 0.1967 24 O24 -4.4029 -0.4288 -3.2029 O.2 1 <1> -0.3382 25 N25 -6.1365 0.8377 -2.6477 N.am 1 <1> -0.2989 26 C26 -6.3732 1.1890 -4.0553 C.3 1 <1> 0.0261 27 C27 -7.5440 2.1666 -4.1464 C.3 1 <1> -0.0335 28 C28 -7.8029 2.5163 -5.6111 C.3 1 <1> -0.0541 29 C29 -8.9550 3.5130 -5.7002 C.3 1 <1> -0.0652 30 C30 -1.9976 -2.2324 2.0411 C.3 1 <1> -0.0251 31 C31 -0.6804 -2.9861 2.2185 C.3 1 <1> -0.0389 32 C32 -0.7092 -3.7925 3.5301 C.3 1 <1> -0.0501 33 C33 0.5734 -4.6262 3.7070 C.3 1 <1> -0.0528 34 C34 0.8251 -5.5373 2.4912 C.3 1 <1> -0.0530 35 C35 0.8540 -4.7309 1.1796 C.3 1 <1> -0.0528 36 C36 -0.4287 -3.8972 1.0027 C.3 1 <1> -0.0501 37 O37 1.3806 2.7639 -0.3323 O.2 1 <1> -0.3359 38 C38 4.0307 3.5784 -0.8257 C.3 1 <1> 0.0043 39 C39 2.9687 3.9583 -1.8296 C.ar 1 <1> -0.0446 40 C40 2.8370 3.2307 -3.0185 C.ar 1 <1> -0.0585 41 C41 1.8524 3.5830 -3.9493 C.ar 1 <1> -0.0615 42 C42 0.9994 4.6627 -3.6913 C.ar 1 <1> -0.0617 43 C43 1.1311 5.3903 -2.5025 C.ar 1 <1> -0.0615 44 C44 2.1157 5.0380 -1.5716 C.ar 1 <1> -0.0585 45 C45 5.9227 2.4145 0.7975 C.2 1 <1> 0.2779 46 O46 6.0475 3.6483 0.6408 O.2 1 <1> -0.3315 47 N47 6.9989 1.6553 0.9825 N.am 1 <1> -0.2686 48 C48 7.0122 0.2268 0.6363 C.3 1 <1> 0.0668 49 C49 8.2695 -0.1531 -0.1678 C.3 1 <1> -0.0125 50 N50 9.4930 0.3060 0.5053 N.4 1 <1> 0.2358 51 C51 9.4687 1.7602 0.7185 C.3 1 <1> -0.0125 52 C52 8.2447 2.1957 1.5453 C.3 1 <1> 0.0668 53 C53 10.6627 -0.0502 -0.3108 C.3 1 <1> -0.0430 54 H54 3.7156 1.5355 -1.0397 H 1 <1> 0.0661 55 H55 0.5533 1.6677 3.0933 H 1 <1> 0.0666 56 H56 -1.2563 -1.2762 0.2626 H 1 <1> 0.0576 57 H57 -3.8890 -0.8019 1.4427 H 1 <1> 0.0616 58 H58 -5.2803 0.4377 -0.2358 H 1 <1> 0.0413 59 H59 3.2376 1.9364 3.2485 H 1 <1> 0.0536 60 H60 2.5665 0.3002 2.9057 H 1 <1> 0.0536 61 H61 5.0937 0.7012 2.4807 H 1 <1> 0.0528 62 H62 4.1395 -0.1113 1.1868 H 1 <1> 0.0528 63 H63 0.8900 4.0348 1.8622 H 1 <1> 0.0293 64 H64 -0.4059 3.3712 0.8014 H 1 <1> 0.0293 65 H65 -1.7949 2.9115 2.8264 H 1 <1> 0.0266 66 H66 -0.5106 3.6477 3.8527 H 1 <1> 0.0266 67 H67 -0.7495 5.7852 2.6007 H 1 <1> 0.0263 68 H68 -2.0544 5.0461 1.6028 H 1 <1> 0.0263 69 H69 -2.9869 6.3854 3.4562 H 1 <1> 0.0230 70 H70 -3.3979 4.6530 3.6508 H 1 <1> 0.0230 71 H71 -2.0930 5.3921 4.6487 H 1 <1> 0.0230 72 H72 -0.8675 -0.0897 2.9201 H 1 <1> 0.1791 73 H73 -3.8806 1.4530 0.9222 H 1 <1> 0.2099 74 H74 -2.8550 0.1946 -1.2362 H 1 <1> 0.0300 75 H75 -3.1251 -1.5619 -0.9422 H 1 <1> 0.0300 76 H76 -5.1112 -2.2036 0.2251 H 1 <1> 0.0304 77 H77 -7.5870 -2.2834 0.1044 H 1 <1> 0.0233 78 H78 -7.0426 -0.7208 0.7896 H 1 <1> 0.0233 79 H79 -7.6035 -0.8141 -0.9196 H 1 <1> 0.0233 80 H80 -4.6554 -2.7514 -2.1372 H 1 <1> 0.0233 81 H81 -6.2040 -3.4735 -1.6005 H 1 <1> 0.0233 82 H82 -6.2024 -1.9958 -2.6308 H 1 <1> 0.0233 83 H83 -6.7265 1.2129 -1.9327 H 1 <1> 0.1787 84 H84 -5.4765 1.6672 -4.4763 H 1 <1> 0.0514 85 H85 -6.6199 0.2837 -4.6293 H 1 <1> 0.0514 86 H86 -8.4492 1.7048 -3.7253 H 1 <1> 0.0284 87 H87 -7.3034 3.0889 -3.5974 H 1 <1> 0.0284 88 H88 -6.9033 2.9719 -6.0505 H 1 <1> 0.0263 89 H89 -8.0740 1.6080 -6.1691 H 1 <1> 0.0263 90 H90 -9.1346 3.7592 -6.7571 H 1 <1> 0.0230 91 H91 -9.8679 3.0701 -5.2755 H 1 <1> 0.0230 92 H92 -8.6971 4.4339 -5.1568 H 1 <1> 0.0230 93 H93 -2.3740 -1.9356 3.0311 H 1 <1> 0.0291 94 H94 -2.7233 -2.8952 1.5472 H 1 <1> 0.0291 95 H95 0.1447 -2.2604 2.2675 H 1 <1> 0.0301 96 H96 -0.7934 -3.1007 4.3811 H 1 <1> 0.0268 97 H97 -1.5694 -4.4779 3.5174 H 1 <1> 0.0268 98 H98 1.4343 -3.9507 3.8184 H 1 <1> 0.0265 99 H99 0.4756 -5.2597 4.6009 H 1 <1> 0.0265 100 H100 1.7950 -6.0425 2.6093 H 1 <1> 0.0265 101 H101 0.0197 -6.2832 2.4222 H 1 <1> 0.0265 102 H102 1.7142 -4.0455 1.1924 H 1 <1> 0.0265 103 H103 0.9383 -5.4227 0.3286 H 1 <1> 0.0265 104 H104 -0.3309 -3.2637 0.1088 H 1 <1> 0.0268 105 H105 -1.2896 -4.5727 0.8913 H 1 <1> 0.0268 106 H106 4.0740 4.3508 -0.0438 H 1 <1> 0.0341 107 H107 5.0002 3.5117 -1.3411 H 1 <1> 0.0341 108 H108 3.4974 2.3946 -3.2183 H 1 <1> 0.0620 109 H109 1.7505 3.0197 -4.8698 H 1 <1> 0.0618 110 H110 0.2370 4.9353 -4.4120 H 1 <1> 0.0618 111 H111 0.4707 6.2264 -2.3028 H 1 <1> 0.0618 112 H112 2.2176 5.6013 -0.6510 H 1 <1> 0.0620 113 H113 6.9989 -0.3706 1.5598 H 1 <1> 0.0561 114 H114 6.1276 -0.0069 0.0257 H 1 <1> 0.0561 115 H115 8.3195 -1.2470 -0.2715 H 1 <1> 0.0833 116 H116 8.2226 0.3161 -1.1616 H 1 <1> 0.0833 117 H117 9.5740 -0.1576 1.3967 H 1 <1> 0.2032 118 H118 10.3769 2.0626 1.2603 H 1 <1> 0.0833 119 H119 9.4263 2.2690 -0.2558 H 1 <1> 0.0833 120 H120 8.3500 1.8250 2.5755 H 1 <1> 0.0561 121 H121 8.1776 3.2936 1.5468 H 1 <1> 0.0561 122 H122 10.6733 -1.1392 -0.4654 H 1 <1> 0.0778 123 H123 10.6041 0.4498 -1.2888 H 1 <1> 0.0778 124 H124 11.5863 0.2469 0.2076 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 54 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 1 1 8 4 7 1 9 7 55 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 7 12 1 15 12 13 2 16 12 14 1 17 14 15 1 18 15 56 1 19 15 16 1 20 16 57 1 21 16 17 1 22 16 18 1 23 18 19 1 24 19 58 1 25 19 20 1 26 20 21 1 27 20 22 1 28 19 23 1 29 23 24 2 30 23 25 1 31 25 26 1 32 26 27 1 33 27 28 1 34 28 29 1 35 15 30 1 36 30 31 1 37 31 32 1 38 32 33 1 39 33 34 1 40 34 35 1 41 35 36 1 42 36 31 1 43 3 37 2 44 2 38 1 45 38 39 1 46 39 40 ar 47 40 41 ar 48 41 42 ar 49 42 43 ar 50 43 44 ar 51 44 39 ar 52 1 45 1 53 45 46 2 54 45 47 1 55 47 48 1 56 48 49 1 57 49 50 1 58 50 51 1 59 51 52 1 60 52 47 1 61 50 53 1 62 5 59 1 63 5 60 1 64 6 61 1 65 6 62 1 66 8 63 1 67 8 64 1 68 9 65 1 69 9 66 1 70 10 67 1 71 10 68 1 72 11 69 1 73 11 70 1 74 11 71 1 75 14 72 1 76 17 73 1 77 18 74 1 78 18 75 1 79 20 76 1 80 21 77 1 81 21 78 1 82 21 79 1 83 22 80 1 84 22 81 1 85 22 82 1 86 25 83 1 87 26 84 1 88 26 85 1 89 27 86 1 90 27 87 1 91 28 88 1 92 28 89 1 93 29 90 1 94 29 91 1 95 29 92 1 96 30 93 1 97 30 94 1 98 31 95 1 99 32 96 1 100 32 97 1 101 33 98 1 102 33 99 1 103 34 100 1 104 34 101 1 105 35 102 1 106 35 103 1 107 36 104 1 108 36 105 1 109 38 106 1 110 38 107 1 111 40 108 1 112 41 109 1 113 42 110 1 114 43 111 1 115 44 112 1 116 48 113 1 117 48 114 1 118 49 115 1 119 49 116 1 120 50 117 1 121 51 118 1 122 51 119 1 123 52 120 1 124 52 121 1 125 53 122 1 126 53 123 1 127 53 124 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 62 65 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:44 2004 @MOLECULE 62 65 1 116 119 1 0 0 SMALL GASTEIGER @ATOM 1 N1 7.6740 8.0458 2.6919 N.pl3 1 <1> -0.3080 2 C2 7.1749 8.2607 1.3854 C.ar 1 <1> 0.0512 3 C3 6.1611 7.3194 1.1702 C.ar 1 <1> -0.0050 4 C4 6.0784 6.5278 2.4179 C.2 1 <1> -0.0299 5 C5 6.9975 7.0136 3.2635 C.2 1 <1> 0.0054 6 C6 5.1320 5.3827 2.6885 C.3 1 <1> 0.0035 7 C7 5.7890 4.0687 2.2683 C.3 1 <1> 0.1227 8 N8 7.0005 3.8478 3.0710 N.am 1 <1> -0.2571 9 C9 8.1893 3.7860 2.4778 C.2 1 <1> 0.3353 10 O10 8.2769 3.9360 1.2702 O.2 1 <1> -0.2946 11 O11 9.2989 3.5572 3.2119 O.3 1 <1> -0.2978 12 C12 10.5562 3.5125 2.5320 C.3 1 <1> 0.0659 13 C13 11.6735 3.2754 3.5440 C.3 1 <1> -0.0380 14 C14 10.5434 2.3767 1.5130 C.3 1 <1> -0.0380 15 C15 10.7934 4.8378 1.8136 C.3 1 <1> -0.0380 16 C16 4.8233 2.9293 2.4906 C.2 1 <1> 0.2198 17 O17 4.3702 2.7176 3.6143 O.2 1 <1> -0.3360 18 N18 4.4626 2.1548 1.4713 N.am 1 <1> -0.2848 19 C19 3.6048 0.9842 1.7053 C.3 1 <1> 0.1149 20 C20 2.2100 1.4497 2.1205 C.3 1 <1> -0.0205 21 C21 1.8234 0.7852 3.4410 C.3 1 <1> -0.0486 22 C22 0.4530 1.2943 3.8854 C.3 1 <1> -0.0332 23 C23 0.0841 0.6603 5.2258 C.3 1 <1> 0.0261 24 N24 -1.2513 1.1194 5.6341 N.am 1 <1> -0.2966 25 C25 -1.7645 0.7233 6.7954 C.2 1 <1> 0.2166 26 O26 -1.1216 -0.0272 7.5278 O.2 1 <1> -0.3351 27 C27 -3.1090 1.1855 7.2065 C.2 1 <1> 0.0045 28 C28 -3.6260 0.7865 8.3766 C.2 1 <1> -0.0442 29 C29 -4.9705 1.2487 8.7876 C.ar 1 <1> -0.0172 30 C30 -5.7022 2.1029 7.9540 C.ar 1 <1> -0.0456 31 C31 -6.9741 2.5402 8.3429 C.ar 1 <1> -0.0281 32 C32 -7.5142 2.1233 9.5653 C.ar 1 <1> 0.0648 33 C33 -6.7825 1.2690 10.3989 C.ar 1 <1> -0.0281 34 C34 -5.5106 0.8318 10.0101 C.ar 1 <1> -0.0456 35 O35 -8.7588 2.5512 9.9459 O.3 1 <1> -0.3751 36 C36 3.5071 0.1703 0.4371 C.2 1 <1> 0.2189 37 O37 3.2212 0.7196 -0.6256 O.2 1 <1> -0.3360 38 N38 3.7300 -1.1405 0.4694 N.am 1 <1> -0.2847 39 C39 4.4241 -1.7957 -0.6486 C.3 1 <1> 0.1189 40 C40 5.9331 -1.7377 -0.4154 C.3 1 <1> 0.0157 41 C41 6.4765 -0.4372 -0.9572 C.2 1 <1> 0.0462 42 O42 5.9676 0.6212 -0.6269 O.co2 1 <1> -0.5463 43 O43 7.5021 -0.4456 -1.7881 O.co2 1 <1> -0.5463 44 C44 3.9838 -3.2373 -0.7389 C.2 1 <1> 0.2214 45 O45 3.8843 -3.9151 0.2827 O.2 1 <1> -0.3358 46 N46 3.7035 -3.7740 -1.9230 N.am 1 <1> -0.2736 47 C47 2.8350 -4.9571 -2.0067 C.3 1 <1> 0.1211 48 C48 2.7596 -5.4320 -3.4571 C.3 1 <1> 0.0049 49 C49 1.6844 -6.4842 -3.5869 C.ar 1 <1> -0.0446 50 C50 1.9874 -7.8287 -3.3411 C.ar 1 <1> -0.0585 51 C51 0.9905 -8.8043 -3.4614 C.ar 1 <1> -0.0615 52 C52 -0.3094 -8.4353 -3.8278 C.ar 1 <1> -0.0617 53 C53 -0.6124 -7.0908 -4.0737 C.ar 1 <1> -0.0615 54 C54 0.3845 -6.1152 -3.9533 C.ar 1 <1> -0.0585 55 C55 1.4504 -4.6003 -1.5213 C.2 1 <1> 0.2163 56 O56 0.7979 -3.7360 -2.1046 O.2 1 <1> -0.3362 57 N57 0.9363 -5.2207 -0.4632 N.am 1 <1> -0.3113 58 C58 4.2623 -3.1843 -3.1481 C.3 1 <1> 0.0188 59 C59 5.4779 7.2934 -0.0516 C.ar 1 <1> -0.0605 60 C60 5.8085 8.2087 -1.0581 C.ar 1 <1> -0.0689 61 C61 6.8223 9.1500 -0.8428 C.ar 1 <1> -0.0673 62 C62 7.5055 9.1760 0.3789 C.ar 1 <1> -0.0419 63 H63 8.4292 8.5851 3.1388 H 1 <1> 0.1869 64 H64 7.1777 6.6347 4.2684 H 1 <1> 0.0718 65 H65 4.8994 5.3369 3.7626 H 1 <1> 0.0335 66 H66 4.2065 5.5190 2.1098 H 1 <1> 0.0335 67 H67 6.0503 4.1067 1.2005 H 1 <1> 0.0673 68 H68 6.9308 3.7440 4.0632 H 1 <1> 0.1862 69 H69 12.6364 3.2424 3.0132 H 1 <1> 0.0255 70 H70 11.6963 4.0956 4.2766 H 1 <1> 0.0255 71 H71 11.5156 2.3165 4.0593 H 1 <1> 0.0255 72 H72 11.5134 2.3494 0.9950 H 1 <1> 0.0255 73 H73 10.3832 1.4160 2.0241 H 1 <1> 0.0255 74 H74 9.7470 2.5453 0.7733 H 1 <1> 0.0255 75 H75 11.7618 4.7950 1.2936 H 1 <1> 0.0255 76 H76 9.9975 5.0116 1.0745 H 1 <1> 0.0255 77 H77 10.8145 5.6612 2.5427 H 1 <1> 0.0255 78 H78 4.7749 2.3688 0.5457 H 1 <1> 0.1797 79 H79 4.0393 0.3549 2.4960 H 1 <1> 0.0664 80 H80 2.2062 2.5412 2.2567 H 1 <1> 0.0293 81 H81 1.4774 1.1652 1.3509 H 1 <1> 0.0293 82 H82 1.7722 -0.3056 3.3087 H 1 <1> 0.0267 83 H83 2.5640 1.0348 4.2150 H 1 <1> 0.0267 84 H84 0.4819 2.3874 4.0046 H 1 <1> 0.0284 85 H85 -0.3072 1.0183 3.1399 H 1 <1> 0.0284 86 H86 0.0696 -0.4353 5.1288 H 1 <1> 0.0513 87 H87 0.8133 0.9593 5.9931 H 1 <1> 0.0513 88 H88 -1.7739 1.7296 5.0387 H 1 <1> 0.1785 89 H89 -3.6782 1.8499 6.5580 H 1 <1> 0.0704 90 H90 -3.0568 0.1221 9.0251 H 1 <1> 0.0641 91 H91 -5.2840 2.4257 7.0075 H 1 <1> 0.0661 92 H92 -7.5407 3.2016 7.6974 H 1 <1> 0.0677 93 H93 -7.2008 0.9461 11.3454 H 1 <1> 0.0677 94 H94 -4.9440 0.1705 10.6556 H 1 <1> 0.0661 95 H95 -9.1108 3.1187 9.2702 H 1 <1> 0.1944 96 H96 3.4254 -1.6803 1.2542 H 1 <1> 0.1797 97 H97 4.1723 -1.2899 -1.5924 H 1 <1> 0.0666 98 H98 6.1463 -1.7911 0.6624 H 1 <1> 0.0337 99 H99 6.4235 -2.5731 -0.9366 H 1 <1> 0.0337 100 H100 3.2358 -5.7603 -1.3711 H 1 <1> 0.0669 101 H101 2.5107 -4.5857 -4.1142 H 1 <1> 0.0342 102 H102 3.7234 -5.8690 -3.7571 H 1 <1> 0.0342 103 H103 2.9939 -8.1144 -3.0576 H 1 <1> 0.0620 104 H104 1.2251 -9.8453 -3.2709 H 1 <1> 0.0618 105 H105 -1.0813 -9.1907 -3.9211 H 1 <1> 0.0618 106 H106 -1.6189 -6.8051 -4.3573 H 1 <1> 0.0618 107 H107 0.1499 -5.0742 -4.1438 H 1 <1> 0.0620 108 H108 0.0193 -4.9844 -0.1417 H 1 <1> 0.1751 109 H109 1.4667 -5.9235 0.0109 H 1 <1> 0.1751 110 H110 4.8797 -2.3150 -2.8778 H 1 <1> 0.0481 111 H111 4.8912 -3.9228 -3.6668 H 1 <1> 0.0481 112 H112 3.4485 -2.8536 -3.8102 H 1 <1> 0.0481 113 H113 4.6930 6.5646 -0.2183 H 1 <1> 0.0581 114 H114 5.2795 8.1886 -2.0041 H 1 <1> 0.0575 115 H115 7.0783 9.8587 -1.6221 H 1 <1> 0.0576 116 H116 8.2904 9.9048 0.5455 H 1 <1> 0.0599 @BOND 1 1 2 1 2 2 3 ar 3 3 4 1 4 4 5 2 5 5 1 1 6 4 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 11 12 1 13 12 13 1 14 12 14 1 15 12 15 1 16 7 16 1 17 16 17 2 18 16 18 1 19 18 19 1 20 19 20 1 21 20 21 1 22 21 22 1 23 22 23 1 24 23 24 1 25 24 25 1 26 25 26 2 27 25 27 1 28 27 28 2 29 28 29 1 30 29 30 ar 31 30 31 ar 32 31 32 ar 33 32 33 ar 34 33 34 ar 35 34 29 ar 36 32 35 1 37 19 36 1 38 36 37 2 39 36 38 1 40 38 39 1 41 39 40 1 42 40 41 1 43 41 42 1 44 41 43 1 45 39 44 1 46 44 45 2 47 44 46 1 48 46 47 1 49 47 48 1 50 48 49 1 51 49 50 ar 52 50 51 ar 53 51 52 ar 54 52 53 ar 55 53 54 ar 56 54 49 ar 57 47 55 1 58 55 56 2 59 55 57 1 60 46 58 1 61 3 59 ar 62 59 60 ar 63 60 61 ar 64 61 62 ar 65 62 2 ar 66 1 63 1 67 5 64 1 68 6 65 1 69 6 66 1 70 7 67 1 71 8 68 1 72 13 69 1 73 13 70 1 74 13 71 1 75 14 72 1 76 14 73 1 77 14 74 1 78 15 75 1 79 15 76 1 80 15 77 1 81 18 78 1 82 19 79 1 83 20 80 1 84 20 81 1 85 21 82 1 86 21 83 1 87 22 84 1 88 22 85 1 89 23 86 1 90 23 87 1 91 24 88 1 92 27 89 1 93 28 90 1 94 30 91 1 95 31 92 1 96 33 93 1 97 34 94 1 98 35 95 1 99 38 96 1 100 39 97 1 101 40 98 1 102 40 99 1 103 47 100 1 104 48 101 1 105 48 102 1 106 50 103 1 107 51 104 1 108 52 105 1 109 53 106 1 110 54 107 1 111 57 108 1 112 57 109 1 113 58 110 1 114 58 111 1 115 58 112 1 116 59 113 1 117 60 114 1 118 61 115 1 119 62 116 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 39 42 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:44 2004 @MOLECULE 39 42 1 76 79 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.1612 3.9756 3.9392 N.pl3 1 <1> -0.3052 2 C2 -0.0433 4.2339 3.2430 C.ar 1 <1> 0.0586 3 C3 -0.8443 3.0923 3.3662 C.ar 1 <1> 0.0043 4 C4 -0.0555 2.1351 4.1737 C.2 1 <1> -0.0267 5 C5 1.1098 2.7255 4.4723 C.2 1 <1> 0.0070 6 C6 -0.4852 0.7474 4.5858 C.3 1 <1> 0.0036 7 C7 0.0020 -0.2651 3.5503 C.3 1 <1> 0.1185 8 N8 1.4709 -0.2451 3.4987 N.am 1 <1> -0.2830 9 C9 2.0923 0.0912 2.3718 C.2 1 <1> 0.2289 10 O10 1.4379 0.4111 1.3807 O.2 1 <1> -0.3338 11 C11 3.5709 0.0805 2.3106 C.ar 1 <1> 0.0639 12 C12 4.3261 -0.3052 3.4245 C.ar 1 <1> 0.0290 13 N13 5.6657 -0.3148 3.3685 N.ar 1 <1> -0.2819 14 C14 6.3359 0.0382 2.2632 C.ar 1 <1> 0.0586 15 C15 5.6365 0.4335 1.1167 C.ar 1 <1> 0.0073 16 C16 4.2368 0.4560 1.1377 C.ar 1 <1> -0.0299 17 C17 6.3367 0.8022 -0.0382 C.ar 1 <1> -0.0485 18 C18 7.7364 0.7756 -0.0466 C.ar 1 <1> -0.0591 19 C19 8.4359 0.3803 1.0999 C.ar 1 <1> -0.0557 20 C20 7.7357 0.0115 2.2548 C.ar 1 <1> -0.0306 21 C21 -0.4693 -1.6467 3.9367 C.2 1 <1> 0.2209 22 O22 -0.3516 -2.0341 5.0982 O.2 1 <1> -0.3358 23 N23 -1.0116 -2.4446 3.0213 N.am 1 <1> -0.2834 24 C24 -0.5949 -2.3400 1.6154 C.3 1 <1> 0.0292 25 C25 -0.1656 -3.7158 1.1077 C.3 1 <1> -0.0331 26 C26 0.3134 -3.5983 -0.3385 C.3 1 <1> -0.0515 27 C27 0.6939 -4.9820 -0.8630 C.3 1 <1> -0.0558 28 C28 1.2208 -4.8580 -2.2898 C.3 1 <1> -0.0653 29 C29 -2.0277 -3.4312 3.4152 C.3 1 <1> 0.0292 30 C30 -3.4190 -2.8187 3.2610 C.3 1 <1> -0.0331 31 C31 -4.4726 -3.8262 3.7187 C.3 1 <1> -0.0515 32 C32 -5.8663 -3.2333 3.5162 C.3 1 <1> -0.0558 33 C33 -6.9165 -4.2186 4.0210 C.3 1 <1> -0.0653 34 C34 -2.1108 3.0581 2.7706 C.ar 1 <1> -0.0275 35 C35 -2.5764 4.1656 2.0518 C.ar 1 <1> 0.0571 36 C36 -1.7755 5.3073 1.9286 C.ar 1 <1> -0.0343 37 C37 -0.5090 5.3414 2.5242 C.ar 1 <1> -0.0329 38 O38 -3.8158 4.1322 1.4690 O.3 1 <1> -0.3787 39 H39 -0.3988 -0.0055 2.5727 H 1 <1> 0.0666 40 H40 1.9514 4.6303 4.0281 H 1 <1> 0.1880 41 H41 1.9046 2.2682 5.0598 H 1 <1> 0.0721 42 H42 -0.0472 0.4960 5.5630 H 1 <1> 0.0336 43 H43 -1.5826 0.6982 4.6429 H 1 <1> 0.0336 44 H44 2.0030 -0.4843 4.3109 H 1 <1> 0.1795 45 H45 3.8239 -0.5984 4.3394 H 1 <1> 0.0921 46 H46 3.6776 0.7593 0.2600 H 1 <1> 0.0655 47 H47 5.7951 1.1083 -0.9259 H 1 <1> 0.0636 48 H48 8.2786 1.0611 -0.9408 H 1 <1> 0.0622 49 H49 9.5197 0.3598 1.0934 H 1 <1> 0.0630 50 H50 8.2773 -0.2947 3.1425 H 1 <1> 0.0688 51 H51 -1.4351 -1.9808 1.0030 H 1 <1> 0.0516 52 H52 0.2552 -1.6474 1.5289 H 1 <1> 0.0516 53 H53 0.6589 -4.1008 1.7256 H 1 <1> 0.0284 54 H54 -1.0181 -4.4099 1.1451 H 1 <1> 0.0284 55 H55 -0.4918 -3.1888 -0.9660 H 1 <1> 0.0266 56 H56 1.1963 -2.9440 -0.3870 H 1 <1> 0.0266 57 H57 1.4806 -5.4176 -0.2296 H 1 <1> 0.0263 58 H58 -0.1905 -5.6361 -0.8657 H 1 <1> 0.0263 59 H59 1.4922 -5.8578 -2.6595 H 1 <1> 0.0230 60 H60 0.4426 -4.4342 -2.9415 H 1 <1> 0.0230 61 H61 2.1137 -4.2158 -2.3054 H 1 <1> 0.0230 62 H62 -1.9559 -4.3188 2.7694 H 1 <1> 0.0516 63 H63 -1.8801 -3.7193 4.4664 H 1 <1> 0.0516 64 H64 -3.4989 -1.9136 3.8810 H 1 <1> 0.0284 65 H65 -3.6012 -2.5677 2.2057 H 1 <1> 0.0284 66 H66 -4.3887 -4.7489 3.1259 H 1 <1> 0.0266 67 H67 -4.3336 -4.0523 4.7862 H 1 <1> 0.0266 68 H68 -5.9580 -2.2944 4.0819 H 1 <1> 0.0263 69 H69 -6.0398 -3.0451 2.4464 H 1 <1> 0.0263 70 H70 -7.9161 -3.7844 3.8716 H 1 <1> 0.0230 71 H71 -6.8478 -5.1612 3.4582 H 1 <1> 0.0230 72 H72 -6.7660 -4.4104 5.0936 H 1 <1> 0.0230 73 H73 -2.7309 2.1741 2.8660 H 1 <1> 0.0640 74 H74 -2.1360 6.1648 1.3721 H 1 <1> 0.0635 75 H75 0.1111 6.2254 2.4288 H 1 <1> 0.0637 76 H76 -4.2198 3.2915 1.6493 H 1 <1> 0.1930 @BOND 1 1 2 1 2 2 3 ar 3 3 4 1 4 4 5 2 5 5 1 1 6 4 6 1 7 6 7 1 8 7 39 1 9 7 8 1 10 8 9 1 11 9 10 2 12 9 11 1 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 11 ar 19 15 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 14 ar 24 7 21 1 25 21 22 2 26 21 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 23 29 1 33 29 30 1 34 30 31 1 35 31 32 1 36 32 33 1 37 3 34 ar 38 34 35 ar 39 35 36 ar 40 36 37 ar 41 37 2 ar 42 35 38 1 43 1 40 1 44 5 41 1 45 6 42 1 46 6 43 1 47 8 44 1 48 12 45 1 49 16 46 1 50 17 47 1 51 18 48 1 52 19 49 1 53 20 50 1 54 24 51 1 55 24 52 1 56 25 53 1 57 25 54 1 58 26 55 1 59 26 56 1 60 27 57 1 61 27 58 1 62 28 59 1 63 28 60 1 64 28 61 1 65 29 62 1 66 29 63 1 67 30 64 1 68 30 65 1 69 31 66 1 70 31 67 1 71 32 68 1 72 32 69 1 73 33 70 1 74 33 71 1 75 33 72 1 76 34 73 1 77 36 74 1 78 37 75 1 79 38 76 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 75 78 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:44 2004 @MOLECULE 75 78 1 130 133 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -11.6592 1.7051 -1.6233 S.3 1 <1> 0.2043 2 O2 -11.5549 0.7304 -0.5822 O.co2 1 <1> -0.3779 3 O3 -11.1725 2.9633 -1.1489 O.co2 1 <1> -0.3779 4 O4 -10.8026 1.2441 -2.8620 O.3 1 <1> -0.2651 5 C5 -9.4572 1.0597 -2.6807 C.ar 1 <1> 0.0821 6 C6 -8.6560 0.6503 -3.7533 C.ar 1 <1> -0.0282 7 C7 -7.2812 0.4618 -3.5680 C.ar 1 <1> -0.0500 8 C8 -6.7075 0.6828 -2.3102 C.ar 1 <1> -0.0403 9 C9 -7.5087 1.0922 -1.2376 C.ar 1 <1> -0.0500 10 C10 -8.8836 1.2806 -1.4229 C.ar 1 <1> -0.0282 11 C11 -5.2247 0.4795 -2.1104 C.3 1 <1> -0.0161 12 C12 -4.4886 1.7884 -2.3926 C.3 1 <1> 0.0296 13 C13 -3.0057 1.5852 -2.1928 C.2 1 <1> 0.1943 14 O14 -2.5762 0.4838 -1.8529 O.2 1 <1> -0.3385 15 N15 -2.1640 2.5970 -2.3843 N.am 1 <1> -0.2868 16 C16 -0.7191 2.3952 -2.2045 C.3 1 <1> 0.1148 17 C17 0.0107 2.7599 -3.4964 C.3 1 <1> -0.0206 18 C18 -0.5344 1.9134 -4.6458 C.3 1 <1> -0.0506 19 C19 0.2294 2.2425 -5.9276 C.3 1 <1> -0.0558 20 C20 -0.3150 1.3971 -7.0755 C.3 1 <1> -0.0653 21 C21 -0.2240 3.2745 -1.0812 C.2 1 <1> 0.2187 22 O22 -0.9904 4.0687 -0.5384 O.2 1 <1> -0.3360 23 N23 1.0409 3.1903 -0.6789 N.am 1 <1> -0.2876 24 C24 1.5319 4.0701 0.3915 C.3 1 <1> 0.1039 25 C25 3.0003 3.8071 0.6254 C.2 1 <1> 0.2157 26 O26 3.5958 2.9841 -0.0681 O.2 1 <1> -0.3363 27 N27 3.6497 4.4653 1.5814 N.am 1 <1> -0.2849 28 C28 5.0817 4.2171 1.8020 C.3 1 <1> 0.1184 29 C29 5.8568 5.5233 1.6344 C.3 1 <1> 0.0029 30 C30 5.6599 6.0491 0.2327 C.2 1 <1> -0.0299 31 C31 6.3816 5.7186 -0.8468 C.2 1 <1> 0.0054 32 N32 5.9294 6.3814 -1.9449 N.pl3 1 <1> -0.3080 33 C33 4.8395 7.2040 -1.5740 C.ar 1 <1> 0.0512 34 C34 4.6343 7.0241 -0.2009 C.ar 1 <1> -0.0050 35 C35 3.6091 7.7200 0.4508 C.ar 1 <1> -0.0605 36 C36 2.7891 8.5959 -0.2707 C.ar 1 <1> -0.0689 37 C37 2.9943 8.7758 -1.6438 C.ar 1 <1> -0.0673 38 C38 4.0195 8.0798 -2.2955 C.ar 1 <1> -0.0419 39 C39 5.2907 3.6835 3.1990 C.2 1 <1> 0.2214 40 O40 4.7395 4.2281 4.1542 O.2 1 <1> -0.3358 41 N41 6.0709 2.6246 3.3966 N.am 1 <1> -0.2739 42 C42 5.8934 1.7946 4.5968 C.3 1 <1> 0.1173 43 C43 4.4860 1.1996 4.6010 C.3 1 <1> -0.0204 44 C44 4.2745 0.4009 5.8864 C.3 1 <1> -0.0506 45 C45 2.8699 -0.2007 5.8869 C.3 1 <1> -0.0558 46 C46 2.6462 -0.9691 7.1862 C.3 1 <1> -0.0653 47 C47 6.9113 0.6793 4.5926 C.2 1 <1> 0.2191 48 O48 6.8784 -0.1801 3.7132 O.2 1 <1> -0.3360 49 N49 7.8435 0.6262 5.5397 N.am 1 <1> -0.2847 50 C50 8.8254 -0.4678 5.5440 C.3 1 <1> 0.1187 51 C51 9.8127 -0.2616 6.6919 C.3 1 <1> 0.0157 52 C52 10.6559 0.9606 6.4171 C.2 1 <1> 0.0462 53 O53 10.1226 2.0459 6.2556 O.co2 1 <1> -0.5463 54 O54 11.9700 0.8547 6.3516 O.co2 1 <1> -0.5463 55 C55 8.1104 -1.7853 5.7258 C.2 1 <1> 0.2191 56 O56 7.3966 -1.9668 6.7109 O.2 1 <1> -0.3360 57 N57 8.2523 -2.7494 4.8207 N.am 1 <1> -0.2846 58 C58 7.5562 -4.0320 4.9976 C.3 1 <1> 0.1186 59 C59 7.8865 -4.9565 3.8267 C.3 1 <1> 0.0047 60 C60 7.1184 -6.2483 3.9732 C.ar 1 <1> -0.0446 61 C61 7.6875 -7.3270 4.6607 C.ar 1 <1> -0.0585 62 C62 6.9754 -8.5246 4.7966 C.ar 1 <1> -0.0615 63 C63 5.6942 -8.6437 4.2449 C.ar 1 <1> -0.0617 64 C64 5.1251 -7.5650 3.5574 C.ar 1 <1> -0.0615 65 C65 5.8372 -6.3673 3.4216 C.ar 1 <1> -0.0585 66 C66 8.0051 -4.6744 6.2883 C.2 1 <1> 0.2161 67 O67 9.1998 -4.8916 6.4843 O.2 1 <1> -0.3362 68 N68 7.1086 -5.0054 7.2133 N.am 1 <1> -0.3113 69 C69 7.1106 2.2842 2.4148 C.3 1 <1> 0.0188 70 O70 -13.1669 1.8541 -2.0539 O.co2 1 <1> -0.3779 71 H71 -0.5261 1.3525 -1.9609 H 1 <1> 0.0664 72 H72 5.4392 3.4879 1.0780 H 1 <1> 0.0667 73 H73 6.0307 2.4075 5.4852 H 1 <1> 0.0666 74 H74 9.3644 -0.4751 4.5989 H 1 <1> 0.0666 75 H75 6.4825 -3.8601 5.0323 H 1 <1> 0.0667 76 H76 -9.1001 0.4793 -4.7272 H 1 <1> 0.0675 77 H77 -6.6609 0.1447 -4.3985 H 1 <1> 0.0656 78 H78 -7.0646 1.2633 -0.2637 H 1 <1> 0.0656 79 H79 -9.5040 1.5975 -0.5924 H 1 <1> 0.0675 80 H80 -5.0264 0.1763 -1.0718 H 1 <1> 0.0324 81 H81 -4.8573 -0.2920 -2.8030 H 1 <1> 0.0324 82 H82 -4.6683 2.1008 -3.4319 H 1 <1> 0.0377 83 H83 -4.8373 2.5691 -1.7007 H 1 <1> 0.0377 84 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4.5564 H 1 <1> 0.0293 107 H107 4.3629 0.5268 3.7395 H 1 <1> 0.0293 108 H108 5.0109 -0.4141 5.9446 H 1 <1> 0.0266 109 H109 4.3784 1.0632 6.7585 H 1 <1> 0.0266 110 H110 2.1206 0.6013 5.8141 H 1 <1> 0.0263 111 H111 2.7607 -0.8940 5.0400 H 1 <1> 0.0263 112 H112 1.6336 -1.3986 7.1784 H 1 <1> 0.0230 113 H113 3.3802 -1.7839 7.2712 H 1 <1> 0.0230 114 H114 2.7400 -0.2886 8.0453 H 1 <1> 0.0230 115 H115 7.8765 1.3305 6.2489 H 1 <1> 0.1797 116 H116 9.2641 -0.1113 7.6333 H 1 <1> 0.0337 117 H117 10.4727 -1.1374 6.7782 H 1 <1> 0.0337 118 H118 8.8326 -2.6018 4.0198 H 1 <1> 0.1797 119 H119 7.5986 -4.4766 2.8798 H 1 <1> 0.0342 120 H120 8.9632 -5.1812 3.8211 H 1 <1> 0.0342 121 H121 8.6796 -7.2349 5.0878 H 1 <1> 0.0620 122 H122 7.4160 -9.3597 5.3290 H 1 <1> 0.0618 123 H123 5.1428 -9.5711 4.3500 H 1 <1> 0.0618 124 H124 4.1331 -7.6572 3.1302 H 1 <1> 0.0618 125 H125 5.3965 -5.5321 2.8893 H 1 <1> 0.0620 126 H126 7.4059 -5.4308 8.0681 H 1 <1> 0.1751 127 H127 6.1373 -4.8288 7.0540 H 1 <1> 0.1751 128 H128 7.0842 3.0184 1.5961 H 1 <1> 0.0481 129 H129 8.1013 2.3150 2.8917 H 1 <1> 0.0481 130 H130 6.9237 1.2816 2.0028 H 1 <1> 0.0481 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 5 ar 11 8 11 1 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 15 16 1 17 16 71 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 16 21 1 23 21 22 2 24 21 23 1 25 23 24 1 26 24 25 1 27 25 26 2 28 25 27 1 29 27 28 1 30 28 72 1 31 28 29 1 32 29 30 1 33 30 31 2 34 31 32 1 35 32 33 1 36 33 34 ar 37 34 30 1 38 34 35 ar 39 35 36 ar 40 36 37 ar 41 37 38 ar 42 38 33 ar 43 28 39 1 44 39 40 2 45 39 41 1 46 41 42 1 47 42 73 1 48 42 43 1 49 43 44 1 50 44 45 1 51 45 46 1 52 42 47 1 53 47 48 2 54 47 49 1 55 49 50 1 56 50 74 1 57 50 51 1 58 51 52 1 59 52 53 1 60 52 54 1 61 50 55 1 62 55 56 2 63 55 57 1 64 57 58 1 65 58 75 1 66 58 59 1 67 59 60 1 68 60 61 ar 69 61 62 ar 70 62 63 ar 71 63 64 ar 72 64 65 ar 73 65 60 ar 74 58 66 1 75 66 67 2 76 66 68 1 77 41 69 1 78 1 70 1 79 6 76 1 80 7 77 1 81 9 78 1 82 10 79 1 83 11 80 1 84 11 81 1 85 12 82 1 86 12 83 1 87 15 84 1 88 17 85 1 89 17 86 1 90 18 87 1 91 18 88 1 92 19 89 1 93 19 90 1 94 20 91 1 95 20 92 1 96 20 93 1 97 23 94 1 98 24 95 1 99 24 96 1 100 27 97 1 101 29 98 1 102 29 99 1 103 31 100 1 104 32 101 1 105 35 102 1 106 36 103 1 107 37 104 1 108 38 105 1 109 43 106 1 110 43 107 1 111 44 108 1 112 44 109 1 113 45 110 1 114 45 111 1 115 46 112 1 116 46 113 1 117 46 114 1 118 49 115 1 119 51 116 1 120 51 117 1 121 57 118 1 122 59 119 1 123 59 120 1 124 61 121 1 125 62 122 1 126 63 123 1 127 64 124 1 128 65 125 1 129 68 126 1 130 68 127 1 131 69 128 1 132 69 129 1 133 69 130 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 28 31 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:44 2004 @MOLECULE 28 31 1 44 47 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -2.5236 -2.7036 -2.8541 F 1 <1> -0.2275 2 C2 -1.3609 -2.2696 -2.3230 C.ar 1 <1> 0.1500 3 C3 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-1.6427 C.3 1 <1> 0.0336 25 C25 -4.6504 0.6563 -1.0360 C.3 1 <1> 0.0120 26 C26 -4.4912 0.0480 0.3698 C.3 1 <1> -0.0023 27 C27 -3.4023 -1.0209 0.1619 C.3 1 <1> 0.0709 28 N28 -5.7474 -0.5333 0.8648 N.4 1 <1> 0.2222 29 H29 -0.1253 -3.6546 -3.4289 H 1 <1> 0.0626 30 H30 4.2649 -0.9238 -0.4359 H 1 <1> 0.0824 31 H31 2.9729 3.4759 0.7520 H 1 <1> 0.0692 32 H32 0.8210 0.8890 3.4331 H 1 <1> 0.0666 33 H33 0.9837 -0.9587 1.7809 H 1 <1> 0.0667 34 H34 5.0453 -3.6368 -2.8338 H 1 <1> 0.1296 35 H35 -2.6742 1.4230 -1.4765 H 1 <1> 0.0519 36 H36 -3.3381 0.3029 -2.7213 H 1 <1> 0.0519 37 H37 -4.9400 1.7152 -0.9668 H 1 <1> 0.0340 38 H38 -5.4023 0.0989 -1.6138 H 1 <1> 0.0340 39 H39 -4.1618 0.8092 1.0923 H 1 <1> 0.0870 40 H40 -2.7681 -1.0908 1.0579 H 1 <1> 0.0573 41 H41 -3.8673 -1.9960 -0.0454 H 1 <1> 0.0573 42 H42 -6.4252 0.2032 0.9842 H 1 <1> 0.1997 43 H43 -6.1027 -1.2015 0.1991 H 1 <1> 0.1997 44 H44 -5.5914 -0.9830 1.7533 H 1 <1> 0.1997 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 12 ar 20 15 18 1 21 13 19 1 22 9 20 1 23 20 21 2 24 8 22 2 25 3 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 23 1 31 26 28 1 32 7 29 1 33 10 30 1 34 14 31 1 35 16 32 1 36 17 33 1 37 20 34 1 38 24 35 1 39 24 36 1 40 25 37 1 41 25 38 1 42 26 39 1 43 27 40 1 44 27 41 1 45 28 42 1 46 28 43 1 47 28 44 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 65 68 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:45 2004 @MOLECULE 65 68 1 116 119 1 0 0 SMALL GASTEIGER @ATOM 1 N1 8.7664 1.7130 3.2387 N.pl3 1 <1> -0.3080 2 C2 8.4890 1.9599 4.6041 C.ar 1 <1> 0.0512 3 C3 7.2080 1.4578 4.8631 C.ar 1 <1> -0.0050 4 C4 6.7312 0.8961 3.5795 C.2 1 <1> -0.0299 5 C5 7.7011 1.0837 2.6741 C.2 1 <1> 0.0054 6 C6 5.3967 0.2333 3.3350 C.3 1 <1> 0.0035 7 C7 4.4003 1.2700 2.8180 C.3 1 <1> 0.1227 8 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1 <1> 0.0255 72 H72 3.2984 6.6826 5.7509 H 1 <1> 0.0255 73 H73 5.0235 6.4600 6.2193 H 1 <1> 0.0255 74 H74 6.2032 7.0517 3.4535 H 1 <1> 0.0255 75 H75 6.6898 5.6993 4.5222 H 1 <1> 0.0255 76 H76 6.1669 5.3733 2.8296 H 1 <1> 0.0255 77 H77 3.8317 7.3577 2.8096 H 1 <1> 0.0255 78 H78 3.7756 5.6818 2.1803 H 1 <1> 0.0255 79 H79 2.5735 6.2305 3.4045 H 1 <1> 0.0255 80 H80 3.1690 0.9854 0.5168 H 1 <1> 0.1797 81 H81 0.2028 0.9828 2.1471 H 1 <1> 0.0293 82 H82 0.2322 1.4316 0.4028 H 1 <1> 0.0293 83 H83 -1.0466 -0.6008 -0.1617 H 1 <1> 0.0267 84 H84 -1.0355 -1.1056 1.5675 H 1 <1> 0.0267 85 H85 -2.2685 0.9632 2.1755 H 1 <1> 0.0284 86 H86 -2.2870 1.4579 0.4435 H 1 <1> 0.0284 87 H87 -3.5489 -0.5962 -0.1333 H 1 <1> 0.0507 88 H88 -3.5234 -1.1005 1.5958 H 1 <1> 0.0507 89 H89 -4.6219 1.5346 1.4227 H 1 <1> 0.1748 90 H90 -6.9139 1.7328 1.5403 H 1 <1> 0.1957 91 H91 -10.7592 -0.3098 -1.1404 H 1 <1> 0.0578 92 H92 -11.8318 -1.3795 0.8282 H 1 <1> 0.0575 93 H93 -10.6443 -1.4408 3.0091 H 1 <1> 0.0575 94 H94 -8.3840 -0.4326 3.2213 H 1 <1> 0.0599 95 H95 -7.3271 1.2654 -0.9711 H 1 <1> 0.0272 96 H96 -8.1873 0.1436 -2.0708 H 1 <1> 0.0272 97 H97 -8.9332 1.7202 -1.6204 H 1 <1> 0.0272 98 H98 0.8770 -2.5977 -0.1381 H 1 <1> 0.1797 99 H99 2.7423 -3.8900 -1.5957 H 1 <1> 0.0337 100 H100 2.5517 -3.7593 -3.3822 H 1 <1> 0.0337 101 H101 -2.5847 -2.0421 -4.6012 H 1 <1> 0.0342 102 H102 -2.1836 -3.1382 -5.9732 H 1 <1> 0.0342 103 H103 -3.7095 -4.8547 -6.6822 H 1 <1> 0.0620 104 H104 -6.0404 -5.7134 -6.6775 H 1 <1> 0.0618 105 H105 -7.6417 -4.9503 -4.9386 H 1 <1> 0.0618 106 H106 -6.9121 -3.3286 -3.2042 H 1 <1> 0.0618 107 H107 -4.5812 -2.4699 -3.2089 H 1 <1> 0.0620 108 H108 -1.8635 -7.2652 -4.5821 H 1 <1> 0.1751 109 H109 -2.6316 -6.3087 -3.3594 H 1 <1> 0.1751 110 H110 1.1590 -2.0925 -4.4804 H 1 <1> 0.0481 111 H111 0.4547 -3.2132 -5.6870 H 1 <1> 0.0481 112 H112 -0.4294 -1.7157 -5.2172 H 1 <1> 0.0481 113 H113 5.6698 1.1737 6.3483 H 1 <1> 0.0581 114 H114 6.9731 2.2505 8.1683 H 1 <1> 0.0575 115 H115 9.2460 3.1413 7.7088 H 1 <1> 0.0576 116 H116 10.2154 2.9556 5.4294 H 1 <1> 0.0599 @BOND 1 1 2 1 2 2 3 ar 3 3 4 1 4 4 5 2 5 5 1 1 6 4 6 1 7 6 7 1 8 7 62 1 9 7 8 1 10 8 9 1 11 9 10 2 12 9 11 1 13 11 12 1 14 12 13 1 15 12 14 1 16 12 15 1 17 7 16 1 18 16 17 2 19 16 18 1 20 18 19 1 21 19 63 1 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 2 29 25 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 33 28 ar 37 29 34 1 38 19 35 1 39 35 36 2 40 35 37 1 41 37 38 1 42 38 64 1 43 38 39 1 44 39 40 1 45 40 41 1 46 40 42 1 47 38 43 1 48 43 44 2 49 43 45 1 50 45 46 1 51 46 65 1 52 46 47 1 53 47 48 1 54 48 49 ar 55 49 50 ar 56 50 51 ar 57 51 52 ar 58 52 53 ar 59 53 48 ar 60 46 54 1 61 54 55 2 62 54 56 1 63 45 57 1 64 3 58 ar 65 58 59 ar 66 59 60 ar 67 60 61 ar 68 61 2 ar 69 1 66 1 70 5 67 1 71 6 68 1 72 6 69 1 73 8 70 1 74 13 71 1 75 13 72 1 76 13 73 1 77 14 74 1 78 14 75 1 79 14 76 1 80 15 77 1 81 15 78 1 82 15 79 1 83 18 80 1 84 20 81 1 85 20 82 1 86 21 83 1 87 21 84 1 88 22 85 1 89 22 86 1 90 23 87 1 91 23 88 1 92 24 89 1 93 27 90 1 94 30 91 1 95 31 92 1 96 32 93 1 97 33 94 1 98 34 95 1 99 34 96 1 100 34 97 1 101 37 98 1 102 39 99 1 103 39 100 1 104 47 101 1 105 47 102 1 106 49 103 1 107 50 104 1 108 51 105 1 109 52 106 1 110 53 107 1 111 56 108 1 112 56 109 1 113 57 110 1 114 57 111 1 115 57 112 1 116 58 113 1 117 59 114 1 118 60 115 1 119 61 116 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 23 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:45 2004 @MOLECULE 22 23 1 46 47 1 0 0 SMALL GASTEIGER @ATOM 1 N1 4.0543 -0.0354 1.5003 N.pl3 1 <1> -0.2696 2 C2 4.9965 0.8309 1.0408 C.2 1 <1> 0.0783 3 N3 4.5252 1.4413 -0.0305 N.2 1 <1> -0.2692 4 C4 3.2356 0.9510 -0.2686 C.2 1 <1> 0.1491 5 C5 2.9698 0.0466 0.6838 C.2 1 <1> 0.1570 6 C6 1.6506 -0.6235 0.6505 C.2 1 <1> 0.2616 7 N7 0.8116 -0.2848 -0.3243 N.am 1 <1> -0.1964 8 C8 1.1332 0.6218 -1.2428 C.2 1 <1> 0.3198 9 N9 2.3140 1.2337 -1.2280 N.am 1 <1> -0.2235 10 C10 2.6274 2.2294 -2.2630 C.3 1 <1> 0.0305 11 O11 0.3085 0.9047 -2.1386 O.2 1 <1> -0.3161 12 C12 -0.5075 -0.9302 -0.3884 C.3 1 <1> 0.0459 13 C13 -1.5219 -0.0945 0.3910 C.3 1 <1> -0.0303 14 C14 -2.8986 -0.7512 0.3019 C.3 1 <1> -0.0487 15 C15 -3.9061 0.0662 1.1091 C.3 1 <1> -0.0270 16 C16 -5.2965 -0.5503 0.9624 C.3 1 <1> 0.0524 17 O17 -5.2899 -1.8748 1.5015 O.3 1 <1> -0.3921 18 C18 -6.3128 0.3012 1.7177 C.3 1 <1> -0.0389 19 O19 1.3413 -1.4635 1.4940 O.2 1 <1> -0.3293 20 C20 4.1853 -0.9088 2.6755 C.3 1 <1> 0.0352 21 C21 4.7041 -2.2777 2.2374 C.3 1 <1> -0.0342 22 C22 4.8674 -3.1751 3.4608 C.3 1 <1> -0.0633 23 H23 5.9779 0.9941 1.4836 H 1 <1> 0.0999 24 H24 1.7680 2.3213 -2.9435 H 1 <1> 0.0507 25 H25 2.8212 3.2067 -1.7969 H 1 <1> 0.0507 26 H26 3.5075 1.9075 -2.8390 H 1 <1> 0.0507 27 H27 -0.8363 -1.0037 -1.4355 H 1 <1> 0.0549 28 H28 -0.4540 -1.9336 0.0592 H 1 <1> 0.0549 29 H29 -1.2232 -0.0358 1.4480 H 1 <1> 0.0287 30 H30 -1.5812 0.9163 -0.0387 H 1 <1> 0.0287 31 H31 -3.2278 -0.7866 -0.7470 H 1 <1> 0.0267 32 H32 -2.8536 -1.7695 0.7154 H 1 <1> 0.0267 33 H33 -3.6245 0.0604 2.1724 H 1 <1> 0.0290 34 H34 -3.9337 1.0999 0.7340 H 1 <1> 0.0290 35 H35 -5.5813 -0.5807 -0.0996 H 1 <1> 0.0590 36 H36 -6.1569 -2.2515 1.4069 H 1 <1> 0.2098 37 H37 -7.3102 -0.1493 1.6070 H 1 <1> 0.0254 38 H38 -6.0524 0.3367 2.7858 H 1 <1> 0.0254 39 H39 -6.3316 1.3195 1.3022 H 1 <1> 0.0254 40 H40 4.8980 -0.4697 3.3890 H 1 <1> 0.0537 41 H41 3.2043 -1.0370 3.1562 H 1 <1> 0.0537 42 H42 3.9869 -2.7448 1.5465 H 1 <1> 0.0283 43 H43 5.6812 -2.1661 1.7448 H 1 <1> 0.0283 44 H44 5.2409 -4.1577 3.1369 H 1 <1> 0.0230 45 H45 5.5910 -2.7293 4.1591 H 1 <1> 0.0230 46 H46 3.8967 -3.3080 3.9608 H 1 <1> 0.0230 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 4 1 11 9 10 1 12 8 11 2 13 7 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 16 18 1 20 6 19 2 21 1 20 1 22 20 21 1 23 21 22 1 24 2 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 12 28 1 30 13 29 1 31 13 30 1 32 14 31 1 33 14 32 1 34 15 33 1 35 15 34 1 36 16 35 1 37 17 36 1 38 18 37 1 39 18 38 1 40 18 39 1 41 20 40 1 42 20 41 1 43 21 42 1 44 21 43 1 45 22 44 1 46 22 45 1 47 22 46 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 19 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:45 2004 @MOLECULE 19 19 1 29 29 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.3751 1.7862 -0.1816 N.4 1 <1> 0.2484 2 C2 -0.8046 0.5990 0.5713 C.3 1 <1> 0.0897 3 C3 0.2316 0.2225 1.6466 C.3 1 <1> 0.1459 4 C4 1.6355 0.0312 1.0435 C.3 1 <1> 0.1000 5 C5 2.0241 1.2314 0.1604 C.3 1 <1> 0.0637 6 C6 0.9141 1.5667 -0.8530 C.3 1 <1> -0.0221 7 C7 3.3146 0.9392 -0.5671 C.2 1 <1> 0.0541 8 O8 3.3417 0.0922 -1.4448 O.co2 1 <1> -0.5459 9 O9 4.4133 1.6001 -0.2535 O.co2 1 <1> -0.5459 10 O10 1.6483 -1.1590 0.2509 O.3 1 <1> -0.3882 11 O11 0.2814 1.2570 2.6327 O.3 1 <1> -0.3814 12 N12 -2.1108 0.8476 1.1982 N.am 1 <1> -0.2563 13 C13 -3.1184 0.0041 0.9925 C.2 1 <1> 0.1942 14 O14 -3.0011 -0.9061 0.1736 O.2 1 <1> -0.3387 15 C15 -4.4063 0.1639 1.7645 C.3 1 <1> 0.0136 16 H16 -0.9555 -0.2373 -0.1081 H 1 <1> 0.1162 17 H17 -0.0772 -0.7009 2.1322 H 1 <1> 0.0700 18 H18 2.3600 -0.0692 1.8491 H 1 <1> 0.0629 19 H19 2.2320 2.0988 0.7835 H 1 <1> 0.0423 20 H20 -1.0652 2.0026 -0.8837 H 1 <1> 0.2039 21 H21 -0.2741 2.5635 0.4521 H 1 <1> 0.2039 22 H22 1.1826 2.4838 -1.3978 H 1 <1> 0.0820 23 H23 0.8003 0.7309 -1.5589 H 1 <1> 0.0820 24 H24 1.4083 -1.8976 0.7981 H 1 <1> 0.2099 25 H25 -0.5856 1.3731 3.0032 H 1 <1> 0.2103 26 H26 -2.2418 1.6508 1.7793 H 1 <1> 0.1841 27 H27 -5.1094 -0.6233 1.4549 H 1 <1> 0.0338 28 H28 -4.2118 0.0666 2.8428 H 1 <1> 0.0338 29 H29 -4.8522 1.1465 1.5510 H 1 <1> 0.0338 @BOND 1 1 2 1 2 2 16 1 3 2 3 1 4 3 17 1 5 3 4 1 6 4 18 1 7 4 5 1 8 5 19 1 9 5 6 1 10 6 1 1 11 5 7 1 12 7 8 1 13 7 9 1 14 4 10 1 15 3 11 1 16 2 12 1 17 12 13 1 18 13 14 2 19 13 15 1 20 1 20 1 21 1 21 1 22 6 22 1 23 6 23 1 24 10 24 1 25 11 25 1 26 12 26 1 27 15 27 1 28 15 28 1 29 15 29 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 19 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:45 2004 @MOLECULE 19 19 1 29 29 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.4692 1.4892 -0.7660 N.4 1 <1> 0.2484 2 C2 -0.8982 0.2234 -0.1540 C.3 1 <1> 0.0897 3 C3 0.1392 -0.2744 0.8695 C.3 1 <1> 0.1459 4 C4 1.5423 -0.3955 0.2465 C.3 1 <1> 0.1000 5 C5 1.9302 0.8982 -0.4934 C.3 1 <1> 0.0637 6 C6 0.8189 1.3480 -1.4601 C.3 1 <1> -0.0221 7 C7 3.2196 0.6911 -1.2515 C.2 1 <1> 0.0541 8 O8 3.2618 -0.1012 -2.1783 O.co2 1 <1> -0.5459 9 O9 4.3010 1.3673 -0.9115 O.co2 1 <1> -0.5459 10 O10 2.4958 -0.6486 1.2817 O.3 1 <1> -0.3882 11 O11 0.1909 0.6398 1.9679 O.3 1 <1> -0.3814 12 N12 -2.2034 0.3987 0.4991 N.am 1 <1> -0.2563 13 C13 -3.2191 -0.3986 0.1801 C.2 1 <1> 0.1942 14 O14 -3.0954 -1.2186 -0.7283 O.2 1 <1> -0.3387 15 C15 -4.5240 -0.2971 0.9331 C.3 1 <1> 0.0136 16 H16 -1.0504 -0.5292 -0.9248 H 1 <1> 0.1162 17 H17 -0.1693 -1.2474 1.2461 H 1 <1> 0.0700 18 H18 1.5508 -1.2257 -0.4567 H 1 <1> 0.0629 19 H19 2.1394 1.6881 0.2250 H 1 <1> 0.0423 20 H20 -1.1602 1.7851 -1.4375 H 1 <1> 0.2039 21 H21 -0.3669 2.1884 -0.0472 H 1 <1> 0.2039 22 H22 1.0870 2.3215 -1.8963 H 1 <1> 0.0820 23 H23 0.7037 0.5988 -2.2572 H 1 <1> 0.0820 24 H24 2.2541 -1.4470 1.7363 H 1 <1> 0.2099 25 H25 -0.6756 0.7129 2.3505 H 1 <1> 0.2103 26 H26 -2.3277 1.1174 1.1832 H 1 <1> 0.1841 27 H27 -5.2316 -1.0333 0.5242 H 1 <1> 0.0338 28 H28 -4.3596 -0.5122 1.9992 H 1 <1> 0.0338 29 H29 -4.9478 0.7110 0.8149 H 1 <1> 0.0338 @BOND 1 1 2 1 2 2 16 1 3 2 3 1 4 3 17 1 5 3 4 1 6 4 18 1 7 4 5 1 8 5 19 1 9 5 6 1 10 6 1 1 11 5 7 1 12 7 8 1 13 7 9 1 14 4 10 1 15 3 11 1 16 2 12 1 17 12 13 1 18 13 14 2 19 13 15 1 20 1 20 1 21 1 21 1 22 6 22 1 23 6 23 1 24 10 24 1 25 11 25 1 26 12 26 1 27 15 27 1 28 15 28 1 29 15 29 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 19 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:45 2004 @MOLECULE 19 19 1 29 29 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.0501 1.9529 0.2413 N.4 1 <1> 0.2484 2 C2 -0.4082 0.8663 -0.6817 C.3 1 <1> 0.0897 3 C3 0.8422 0.3008 -1.3804 C.3 1 <1> 0.1459 4 C4 1.9084 -0.1497 -0.3646 C.3 1 <1> 0.1000 5 C5 2.1876 0.9575 0.6687 C.3 1 <1> 0.0637 6 C6 0.8820 1.4963 1.2823 C.3 1 <1> -0.0221 7 C7 2.9558 2.0846 0.0210 C.2 1 <1> 0.0541 8 O8 2.4637 3.1990 -0.0456 O.co2 1 <1> -0.5459 9 O9 4.1598 1.8642 -0.4732 O.co2 1 <1> -0.5459 10 O10 3.1189 -0.4593 -1.0602 O.3 1 <1> -0.3882 11 O11 1.3996 1.3063 -2.2308 O.3 1 <1> -0.3814 12 N12 -1.3658 1.3547 -1.6845 N.am 1 <1> -0.2563 13 C13 -2.6116 0.8892 -1.6964 C.2 1 <1> 0.1942 14 O14 -2.9960 0.1378 -0.8017 O.2 1 <1> -0.3387 15 C15 -3.5542 1.2832 -2.8084 C.3 1 <1> 0.0136 16 H16 -0.9221 0.0740 -0.1414 H 1 <1> 0.1162 17 H17 0.5538 -0.5489 -1.9957 H 1 <1> 0.0700 18 H18 1.5563 -1.0402 0.1519 H 1 <1> 0.0629 19 H19 2.8374 0.5769 1.4540 H 1 <1> 0.0423 20 H20 0.3920 2.6966 -0.2758 H 1 <1> 0.2039 21 H21 -0.8844 2.2958 0.6912 H 1 <1> 0.2039 22 H22 0.3937 0.6975 1.8597 H 1 <1> 0.0820 23 H23 1.1123 2.3474 1.9400 H 1 <1> 0.0820 24 H24 2.9438 -1.1424 -1.6968 H 1 <1> 0.2099 25 H25 0.7402 1.5826 -2.8564 H 1 <1> 0.2103 26 H26 -1.0805 2.0369 -2.3577 H 1 <1> 0.1841 27 H27 -4.5279 0.7996 -2.6407 H 1 <1> 0.0338 28 H28 -3.6925 2.3744 -2.8139 H 1 <1> 0.0338 29 H29 -3.1515 0.9513 -3.7767 H 1 <1> 0.0338 @BOND 1 1 2 1 2 2 16 1 3 2 3 1 4 3 17 1 5 3 4 1 6 4 18 1 7 4 5 1 8 5 19 1 9 5 6 1 10 6 1 1 11 5 7 1 12 7 8 1 13 7 9 1 14 4 10 1 15 3 11 1 16 2 12 1 17 12 13 1 18 13 14 2 19 13 15 1 20 1 20 1 21 1 21 1 22 6 22 1 23 6 23 1 24 10 24 1 25 11 25 1 26 12 26 1 27 15 27 1 28 15 28 1 29 15 29 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 21 22 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:45 2004 @MOLECULE 21 22 1 43 44 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -0.6754 -1.5990 1.6168 S.2 1 <1> -0.1116 2 C2 -0.7987 -0.9709 0.0311 C.2 1 <1> 0.1781 3 N3 0.2916 -0.4238 -0.5703 N.am 1 <1> -0.2171 4 N4 1.5677 -0.4080 0.1180 N.2 1 <1> -0.2118 5 C5 2.4419 0.5726 -0.0106 C.2 1 <1> 0.0646 6 C6 2.1320 1.7475 -0.9071 C.3 1 <1> -0.0168 7 C7 3.7257 0.5206 0.7238 C.ar 1 <1> 0.0758 8 N8 3.8630 -0.3135 1.7636 N.ar 1 <1> -0.2784 9 C9 5.0072 -0.3930 2.4565 C.ar 1 <1> 0.0162 10 C10 6.1069 0.4018 2.1118 C.ar 1 <1> -0.0365 11 C11 5.9954 1.2836 1.0302 C.ar 1 <1> -0.0500 12 C12 4.7866 1.3432 0.3264 C.ar 1 <1> -0.0257 13 N13 -1.9870 -1.0185 -0.6287 N.am 1 <1> -0.3046 14 C14 -3.1748 -1.5741 0.0356 C.3 1 <1> 0.0616 15 C15 -4.3620 -1.5326 -0.9254 C.3 1 <1> -0.0126 16 N16 -4.5788 -0.1506 -1.3771 N.4 1 <1> 0.2398 17 C17 -5.8448 0.3525 -0.8248 C.3 1 <1> -0.0078 18 C18 -6.1935 1.7410 -1.3904 C.3 1 <1> 0.0878 19 O19 -6.2110 1.7214 -2.8202 O.3 1 <1> -0.3693 20 C20 -4.9599 1.2904 -3.3623 C.3 1 <1> 0.0878 21 C21 -4.5778 -0.1095 -2.8465 C.3 1 <1> -0.0078 22 H22 0.2132 -0.0324 -1.4872 H 1 <1> 0.2184 23 H23 2.9771 2.4512 -0.8803 H 1 <1> 0.0314 24 H24 1.9863 1.4021 -1.9412 H 1 <1> 0.0314 25 H25 1.2266 2.2615 -0.5523 H 1 <1> 0.0314 26 H26 5.0820 -1.0795 3.2921 H 1 <1> 0.0911 27 H27 7.0312 0.3354 2.6742 H 1 <1> 0.0687 28 H28 6.8317 1.9103 0.7422 H 1 <1> 0.0639 29 H29 4.6736 2.0173 -0.5150 H 1 <1> 0.0696 30 H30 -2.0527 -0.6755 -1.5658 H 1 <1> 0.1708 31 H31 -2.9865 -2.6188 0.3239 H 1 <1> 0.0556 32 H32 -3.4173 -0.9769 0.9269 H 1 <1> 0.0556 33 H33 -4.1552 -2.1651 -1.8013 H 1 <1> 0.0833 34 H34 -5.2690 -1.8861 -0.4133 H 1 <1> 0.0833 35 H35 -3.8234 0.4313 -1.0504 H 1 <1> 0.2036 36 H36 -6.6571 -0.3420 -1.0849 H 1 <1> 0.0837 37 H37 -5.7578 0.4352 0.2686 H 1 <1> 0.0837 38 H38 -7.1891 2.0426 -1.0331 H 1 <1> 0.0613 39 H39 -5.4396 2.4709 -1.0604 H 1 <1> 0.0613 40 H40 -5.0328 1.2486 -4.4590 H 1 <1> 0.0613 41 H41 -4.1711 1.9972 -3.0655 H 1 <1> 0.0613 42 H42 -5.3056 -0.8467 -3.2163 H 1 <1> 0.0837 43 H43 -3.5692 -0.3674 -3.2017 H 1 <1> 0.0837 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 2 5 5 6 1 6 5 7 1 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 11 ar 11 11 12 ar 12 12 7 ar 13 2 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 20 21 1 22 21 16 1 23 3 22 1 24 6 23 1 25 6 24 1 26 6 25 1 27 9 26 1 28 10 27 1 29 11 28 1 30 12 29 1 31 13 30 1 32 14 31 1 33 14 32 1 34 15 33 1 35 15 34 1 36 16 35 1 37 17 36 1 38 17 37 1 39 18 38 1 40 18 39 1 41 20 40 1 42 20 41 1 43 21 42 1 44 21 43 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 70 73 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:45 2004 @MOLECULE 70 73 1 130 133 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -11.5854 1.9972 5.5151 S.3 1 <1> 0.2043 2 O2 -11.2974 2.6693 6.7441 O.co2 1 <1> -0.3779 3 O3 -11.2058 2.8298 4.4162 O.co2 1 <1> -0.3779 4 O4 -10.7780 0.6463 5.4538 O.3 1 <1> -0.2651 5 C5 -9.4107 0.7110 5.5120 C.ar 1 <1> 0.0821 6 C6 -8.6516 -0.4642 5.4609 C.ar 1 <1> -0.0282 7 C7 -7.2544 -0.3981 5.5205 C.ar 1 <1> -0.0500 8 C8 -6.6164 0.8431 5.6311 C.ar 1 <1> -0.0403 9 C9 -7.3756 2.0183 5.6823 C.ar 1 <1> -0.0500 10 C10 -8.7728 1.9522 5.6227 C.ar 1 <1> -0.0282 11 C11 -5.1094 0.9144 5.6953 C.3 1 <1> -0.0161 12 C12 -4.5446 1.0374 4.2809 C.3 1 <1> 0.0296 13 C13 -3.0377 1.1087 4.3451 C.2 1 <1> 0.1943 14 O14 -2.4657 1.0645 5.4332 O.2 1 <1> -0.3385 15 N15 -2.3288 1.2193 3.2252 N.am 1 <1> -0.2868 16 C16 -0.8616 1.2855 3.2875 C.3 1 <1> 0.1148 17 C17 -0.2647 0.1557 2.4497 C.3 1 <1> -0.0206 18 C18 -0.7877 -1.1868 2.9586 C.3 1 <1> -0.0506 19 C19 -0.1525 -2.3193 2.1532 C.3 1 <1> -0.0558 20 C20 -0.6748 -3.6600 2.6614 C.3 1 <1> -0.0653 21 C21 -0.3944 2.6151 2.7454 C.2 1 <1> 0.2187 22 O22 -1.1991 3.3812 2.2177 O.2 1 <1> -0.3360 23 N23 0.8873 2.9579 2.8384 N.am 1 <1> -0.2876 24 C24 1.3538 4.2242 2.2554 C.3 1 <1> 0.1039 25 C25 2.8446 4.3527 2.4581 C.2 1 <1> 0.2157 26 O26 3.4708 3.4479 3.0078 O.2 1 <1> -0.3363 27 N27 3.4806 5.4442 2.0423 N.am 1 <1> -0.2849 28 C28 4.9407 5.5419 2.1811 C.3 1 <1> 0.1184 29 C29 5.2815 6.5364 3.2901 C.3 1 <1> 0.0029 30 C30 4.7412 6.0282 4.6054 C.2 1 <1> -0.0299 31 C31 3.5508 6.3280 5.1425 C.2 1 <1> 0.0054 32 N32 3.3917 5.6941 6.3352 N.pl3 1 <1> -0.3080 33 C33 4.5472 4.9247 6.6094 C.ar 1 <1> 0.0512 34 C34 5.4294 5.1076 5.5377 C.ar 1 <1> -0.0050 35 C35 6.6707 4.4601 5.5346 C.ar 1 <1> -0.0605 36 C36 7.0298 3.6298 6.6031 C.ar 1 <1> -0.0689 37 C37 6.1476 3.4470 7.6747 C.ar 1 <1> -0.0673 38 C38 4.9063 4.0944 7.6778 C.ar 1 <1> -0.0419 39 C39 5.5397 6.0159 0.8785 C.2 1 <1> 0.2214 40 O40 5.6923 7.2190 0.6736 O.2 1 <1> -0.3358 41 N41 5.9022 5.1324 -0.0471 N.am 1 <1> -0.2739 42 C42 6.8435 5.5223 -1.1067 C.3 1 <1> 0.1176 43 C43 6.1185 5.5383 -2.4516 C.3 1 <1> -0.0180 44 C44 6.1337 6.9559 -3.0216 C.3 1 <1> -0.0441 45 C45 5.1004 7.0659 -4.1391 C.3 1 <1> -0.0626 46 C46 7.5203 7.2653 -3.5787 C.3 1 <1> -0.0626 47 C47 7.9807 4.5303 -1.1597 C.2 1 <1> 0.2191 48 O48 7.8667 3.4987 -1.8197 O.2 1 <1> -0.3360 49 N49 9.1057 4.7721 -0.4927 N.am 1 <1> -0.2847 50 C50 10.2261 3.8238 -0.5731 C.3 1 <1> 0.1187 51 C51 11.4373 4.4034 0.1562 C.3 1 <1> 0.0157 52 C52 11.8951 5.6587 -0.5472 C.2 1 <1> 0.0462 53 O53 11.3273 6.0317 -1.5605 O.co2 1 <1> -0.5463 54 O54 12.9096 6.3524 -0.0657 O.co2 1 <1> -0.5463 55 C55 9.8275 2.5180 0.0721 C.2 1 <1> 0.2191 56 O56 9.3958 2.5076 1.2238 O.2 1 <1> -0.3360 57 N57 9.9433 1.3791 -0.6050 N.am 1 <1> -0.2846 58 C58 9.5763 0.1055 0.0307 C.3 1 <1> 0.1186 59 C59 9.8015 -1.0396 -0.9556 C.3 1 <1> 0.0047 60 C60 9.4546 -2.3509 -0.2921 C.ar 1 <1> -0.0446 61 C61 10.4043 -3.0078 0.4994 C.ar 1 <1> -0.0585 62 C62 10.0827 -4.2236 1.1146 C.ar 1 <1> -0.0615 63 C63 8.8113 -4.7825 0.9381 C.ar 1 <1> -0.0617 64 C64 7.8615 -4.1257 0.1465 C.ar 1 <1> -0.0615 65 C65 8.1832 -2.9099 -0.4686 C.ar 1 <1> -0.0585 66 C66 8.1213 0.1446 0.4328 C.2 1 <1> 0.2161 67 O67 7.2510 0.3017 -0.4220 O.2 1 <1> -0.3362 68 N68 7.7809 0.0091 1.7114 N.am 1 <1> -0.3113 69 C69 5.3615 3.7659 -0.0107 C.3 1 <1> 0.0188 70 O70 -13.1282 1.6909 5.4333 O.co2 1 <1> -0.3779 71 H71 -9.1456 -1.4253 5.3752 H 1 <1> 0.0675 72 H72 -6.6666 -1.3080 5.4810 H 1 <1> 0.0656 73 H73 -6.8816 2.9794 5.7681 H 1 <1> 0.0656 74 H74 -9.3606 2.8621 5.6623 H 1 <1> 0.0675 75 H75 -4.8021 1.7946 6.2791 H 1 <1> 0.0324 76 H76 -4.7121 -0.0005 6.1590 H 1 <1> 0.0324 77 H77 -4.8344 0.1589 3.6858 H 1 <1> 0.0377 78 H78 -4.9244 1.9540 3.8060 H 1 <1> 0.0377 79 H79 -2.7939 1.2574 2.3408 H 1 <1> 0.1796 80 H80 -0.5276 1.1929 4.3314 H 1 <1> 0.0664 81 H81 -0.5591 0.2765 1.3968 H 1 <1> 0.0293 82 H82 0.8318 0.1665 2.5361 H 1 <1> 0.0293 83 H83 -0.5234 -1.3124 4.0189 H 1 <1> 0.0266 84 H84 -1.8799 -1.2322 2.8364 H 1 <1> 0.0266 85 H85 -0.4158 -2.2144 1.0904 H 1 <1> 0.0263 86 H86 0.9406 -2.2946 2.2729 H 1 <1> 0.0263 87 H87 -0.2129 -4.4692 2.0767 H 1 <1> 0.0230 88 H88 -0.4104 -3.7882 3.7214 H 1 <1> 0.0230 89 H89 -1.7669 -3.7080 2.5388 H 1 <1> 0.0230 90 H90 1.5337 2.3542 3.3050 H 1 <1> 0.1794 91 H91 1.1385 4.2400 1.1768 H 1 <1> 0.0627 92 H92 0.8531 5.0695 2.7502 H 1 <1> 0.0627 93 H93 2.9655 6.1985 1.6352 H 1 <1> 0.1797 94 H94 5.3596 4.5542 2.4235 H 1 <1> 0.0667 95 H95 6.3731 6.6446 3.3716 H 1 <1> 0.0334 96 H96 4.8233 7.5119 3.0701 H 1 <1> 0.0334 97 H97 2.8133 6.9875 4.6873 H 1 <1> 0.0718 98 H98 2.5624 5.7631 6.9421 H 1 <1> 0.1869 99 H99 7.3538 4.6016 4.7049 H 1 <1> 0.0581 100 H100 7.9909 3.1285 6.6007 H 1 <1> 0.0575 101 H101 6.4257 2.8042 8.5020 H 1 <1> 0.0576 102 H102 4.2232 3.9528 8.5075 H 1 <1> 0.0599 103 H103 7.2548 6.5197 -0.8923 H 1 <1> 0.0666 104 H104 6.6271 4.8653 -3.1575 H 1 <1> 0.0296 105 H105 5.0743 5.2202 -2.3162 H 1 <1> 0.0296 106 H106 5.9029 7.6804 -2.2268 H 1 <1> 0.0296 107 H107 5.1179 8.0887 -4.5436 H 1 <1> 0.0232 108 H108 5.3428 6.3578 -4.9452 H 1 <1> 0.0232 109 H109 4.0961 6.8543 -3.7435 H 1 <1> 0.0232 110 H110 8.2586 7.1838 -2.7674 H 1 <1> 0.0232 111 H111 7.7762 6.5448 -4.3694 H 1 <1> 0.0232 112 H112 7.5428 8.2884 -3.9820 H 1 <1> 0.0232 113 H113 9.1894 5.5990 0.0635 H 1 <1> 0.1797 114 H114 10.4799 3.6341 -1.6264 H 1 <1> 0.0666 115 H115 11.1641 4.6550 1.1916 H 1 <1> 0.0337 116 H116 12.2598 3.6730 0.1523 H 1 <1> 0.0337 117 H117 10.2800 1.3892 -1.5466 H 1 <1> 0.1797 118 H118 10.1874 -0.0519 0.9316 H 1 <1> 0.0667 119 H119 9.1571 -0.9051 -1.8368 H 1 <1> 0.0342 120 H120 10.8572 -1.0647 -1.2633 H 1 <1> 0.0342 121 H121 11.3887 -2.5750 0.6359 H 1 <1> 0.0620 122 H122 10.8181 -4.7322 1.7275 H 1 <1> 0.0618 123 H123 8.5622 -5.7239 1.4144 H 1 <1> 0.0618 124 H124 6.8771 -4.5585 0.0099 H 1 <1> 0.0618 125 H125 7.4479 -2.4013 -1.0815 H 1 <1> 0.0620 126 H126 6.8174 0.0350 1.9777 H 1 <1> 0.1751 127 H127 8.4885 -0.1187 2.4064 H 1 <1> 0.1751 128 H128 4.6816 3.6726 0.8490 H 1 <1> 0.0481 129 H129 4.8012 3.5595 -0.9345 H 1 <1> 0.0481 130 H130 6.1813 3.0410 0.1007 H 1 <1> 0.0481 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 5 ar 11 8 11 1 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 16 21 1 22 21 22 2 23 21 23 1 24 23 24 1 25 24 25 1 26 25 26 2 27 25 27 1 28 27 28 1 29 28 29 1 30 29 30 1 31 30 31 2 32 31 32 1 33 32 33 1 34 33 34 ar 35 34 30 1 36 34 35 ar 37 35 36 ar 38 36 37 ar 39 37 38 ar 40 38 33 ar 41 28 39 1 42 39 40 2 43 39 41 1 44 41 42 1 45 42 43 1 46 43 44 1 47 44 45 1 48 44 46 1 49 42 47 1 50 47 48 2 51 47 49 1 52 49 50 1 53 50 51 1 54 51 52 1 55 52 53 1 56 52 54 1 57 50 55 1 58 55 56 2 59 55 57 1 60 57 58 1 61 58 59 1 62 59 60 1 63 60 61 ar 64 61 62 ar 65 62 63 ar 66 63 64 ar 67 64 65 ar 68 65 60 ar 69 58 66 1 70 66 67 2 71 66 68 1 72 41 69 1 73 1 70 1 74 6 71 1 75 7 72 1 76 9 73 1 77 10 74 1 78 11 75 1 79 11 76 1 80 12 77 1 81 12 78 1 82 15 79 1 83 16 80 1 84 17 81 1 85 17 82 1 86 18 83 1 87 18 84 1 88 19 85 1 89 19 86 1 90 20 87 1 91 20 88 1 92 20 89 1 93 23 90 1 94 24 91 1 95 24 92 1 96 27 93 1 97 28 94 1 98 29 95 1 99 29 96 1 100 31 97 1 101 32 98 1 102 35 99 1 103 36 100 1 104 37 101 1 105 38 102 1 106 42 103 1 107 43 104 1 108 43 105 1 109 44 106 1 110 45 107 1 111 45 108 1 112 45 109 1 113 46 110 1 114 46 111 1 115 46 112 1 116 49 113 1 117 50 114 1 118 51 115 1 119 51 116 1 120 57 117 1 121 58 118 1 122 59 119 1 123 59 120 1 124 61 121 1 125 62 122 1 126 63 123 1 127 64 124 1 128 65 125 1 129 68 126 1 130 68 127 1 131 69 128 1 132 69 129 1 133 69 130 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 56 57 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:45 2004 @MOLECULE 56 57 1 118 119 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -12.1118 -6.3158 1.0400 N.am 1 <1> -0.2572 2 C2 -11.4359 -7.4057 0.5874 C.2 1 <1> 0.0175 3 C3 -10.1133 -7.5446 0.7522 C.2 1 <1> -0.0133 4 C4 -9.3606 -6.4780 1.4495 C.2 1 <1> 0.0955 5 C5 -10.0285 -5.4049 1.8946 C.2 1 <1> 0.1391 6 C6 -11.4897 -5.3257 1.6735 C.2 1 <1> 0.2554 7 O7 -12.1244 -4.3508 2.0729 O.2 1 <1> -0.3254 8 C8 -9.3152 -4.3149 2.5972 C.2 1 <1> 0.1891 9 O9 -9.1863 -4.3523 3.8198 O.2 1 <1> -0.3352 10 C10 -8.7571 -3.1800 1.8286 C.2 1 <1> 0.0107 11 C11 -8.1114 -2.1931 2.4647 C.2 1 <1> -0.0484 12 C12 -7.5533 -1.0581 1.6960 C.2 1 <1> -0.0601 13 C13 -6.5866 -0.2987 2.2292 C.2 1 <1> -0.0616 14 C14 -6.0285 0.8363 1.4606 C.2 1 <1> -0.0618 15 C15 -5.0373 1.5738 1.9793 C.2 1 <1> -0.0620 16 C16 -4.4792 2.7088 1.2107 C.2 1 <1> -0.0632 17 C17 -3.4641 3.4242 1.7140 C.2 1 <1> -0.0534 18 C18 -2.8947 4.5822 0.9298 C.3 1 <1> 0.0998 19 O19 -2.9704 5.7738 1.7166 O.3 1 <1> -0.3852 20 C20 -1.4351 4.2933 0.5822 C.3 1 <1> 0.0898 21 O21 -1.2368 4.4652 -0.8235 O.3 1 <1> -0.3886 22 C22 -0.5291 5.2578 1.3461 C.3 1 <1> 0.0150 23 C23 0.9200 5.0504 0.9081 C.3 1 <1> 0.0844 24 O24 1.0073 5.1551 -0.5154 O.3 1 <1> -0.3751 25 C25 1.0437 6.5166 -0.9512 C.3 1 <1> 0.0372 26 C26 1.7941 6.1043 1.5448 C.2 1 <1> -0.0440 27 C27 3.1159 6.1011 1.3247 C.2 1 <1> -0.0606 28 C28 3.7191 5.0645 0.4575 C.2 1 <1> -0.0638 29 C29 5.0454 5.0376 0.2688 C.2 1 <1> -0.0627 30 C30 5.6609 3.9800 -0.6160 C.3 1 <1> 0.0448 31 N31 7.1230 4.1317 -0.6165 N.am 1 <1> -0.2953 32 C32 7.8747 3.3282 -1.3637 C.2 1 <1> 0.2017 33 O33 7.3456 2.4664 -2.0640 O.2 1 <1> -0.3380 34 C34 9.3776 3.4739 -1.3524 C.3 1 <1> 0.0902 35 C35 10.0131 2.1618 -0.8948 C.3 1 <1> 0.1826 36 O36 9.7892 1.1440 -1.8740 O.3 1 <1> -0.3400 37 C37 10.4534 -0.0721 -1.5205 C.3 1 <1> 0.0878 38 C38 9.9218 -0.6501 -0.1957 C.3 1 <1> 0.0211 39 C39 10.0053 0.3937 0.9335 C.3 1 <1> 0.0679 40 C40 9.4484 1.7557 0.4791 C.3 1 <1> 0.0288 41 O41 9.2531 -0.0697 2.0579 O.3 1 <1> -0.3910 42 C42 10.7170 -1.8954 0.1859 C.3 1 <1> -0.0548 43 C43 8.4785 -1.1135 -0.3714 C.3 1 <1> -0.0548 44 C44 10.2922 -1.0876 -2.6263 C.2 1 <1> -0.0549 45 C45 11.3715 -1.6832 -3.1516 C.2 1 <1> -0.0636 46 C46 11.2135 -2.6785 -4.2354 C.2 1 <1> -0.0662 47 C47 12.2897 -3.3002 -4.7362 C.2 1 <1> -0.0871 48 C48 12.1285 -4.3157 -5.8421 C.3 1 <1> -0.0465 49 O49 11.4127 2.4342 -0.7857 O.3 1 <1> -0.3637 50 C50 9.8670 3.8134 -2.7595 C.3 1 <1> -0.0386 51 C51 9.2523 5.1367 -3.2064 C.3 1 <1> -0.0643 52 C52 1.1786 7.1619 2.4296 C.3 1 <1> -0.0411 53 C53 -0.6508 4.9918 2.8438 C.3 1 <1> -0.0573 54 C54 -8.9154 -3.1341 0.3276 C.3 1 <1> -0.0303 55 O55 -8.0077 -6.5856 1.6362 O.3 1 <1> -0.3664 56 C56 -13.5634 -6.2302 0.8239 C.3 1 <1> 0.0274 57 H57 -11.9878 -8.1917 0.0740 H 1 <1> 0.0738 58 H58 -9.5999 -8.4293 0.3785 H 1 <1> 0.0651 59 H59 -7.9973 -2.2261 3.5472 H 1 <1> 0.0638 60 H60 -7.9283 -0.8402 0.6971 H 1 <1> 0.0619 61 H61 -6.2116 -0.5167 3.2281 H 1 <1> 0.0618 62 H62 -6.4234 1.0721 0.4735 H 1 <1> 0.0618 63 H63 -4.6424 1.3380 2.9664 H 1 <1> 0.0617 64 H64 -4.8935 2.9625 0.2361 H 1 <1> 0.0615 65 H65 -3.0498 3.1705 2.6886 H 1 <1> 0.0598 66 H66 -3.4604 4.7148 -0.0042 H 1 <1> 0.0664 67 H67 -3.8800 5.9471 1.9288 H 1 <1> 0.2103 68 H68 -1.1789 3.2637 0.8723 H 1 <1> 0.0626 69 H69 -0.3278 4.2841 -1.0321 H 1 <1> 0.2099 70 H70 -0.8349 6.2952 1.1458 H 1 <1> 0.0352 71 H71 1.2697 4.0590 1.2318 H 1 <1> 0.0646 72 H72 1.1106 6.5396 -2.0489 H 1 <1> 0.0524 73 H73 0.1260 7.0356 -0.6374 H 1 <1> 0.0524 74 H74 1.9240 7.0225 -0.5281 H 1 <1> 0.0524 75 H75 3.7462 6.8612 1.7839 H 1 <1> 0.0618 76 H76 3.0850 4.3236 -0.0272 H 1 <1> 0.0615 77 H77 5.6795 5.7785 0.7536 H 1 <1> 0.0592 78 H78 5.4069 2.9802 -0.2342 H 1 <1> 0.0558 79 H79 5.2909 4.0935 -1.6456 H 1 <1> 0.0558 80 H80 7.5525 4.8390 -0.0550 H 1 <1> 0.1790 81 H81 9.6688 4.2873 -0.6716 H 1 <1> 0.0463 82 H82 11.5276 0.1353 -1.4069 H 1 <1> 0.0648 83 H83 11.0549 0.5144 1.2395 H 1 <1> 0.0601 84 H84 8.3530 1.6938 0.4000 H 1 <1> 0.0342 85 H85 9.7285 2.5270 1.2116 H 1 <1> 0.0342 86 H86 9.5986 -0.9098 2.3361 H 1 <1> 0.2098 87 H87 10.6467 -2.6293 -0.6305 H 1 <1> 0.0237 88 H88 11.7738 -1.6327 0.3412 H 1 <1> 0.0237 89 H89 10.3021 -2.3390 1.1030 H 1 <1> 0.0237 90 H90 7.8563 -0.2499 -0.6490 H 1 <1> 0.0237 91 H91 8.4212 -1.8676 -1.1701 H 1 <1> 0.0237 92 H92 8.1030 -1.5370 0.5718 H 1 <1> 0.0237 93 H93 9.2988 -1.3360 -2.9969 H 1 <1> 0.0598 94 H94 12.3649 -1.4348 -2.7810 H 1 <1> 0.0615 95 H95 10.2226 -2.9056 -4.6259 H 1 <1> 0.0614 96 H96 13.2806 -3.0731 -4.3457 H 1 <1> 0.0569 97 H97 13.1189 -4.7099 -6.1135 H 1 <1> 0.0272 98 H98 11.4941 -5.1463 -5.4991 H 1 <1> 0.0272 99 H99 11.6781 -3.8398 -6.7256 H 1 <1> 0.0272 100 H100 11.8601 1.6456 -0.5020 H 1 <1> 0.2128 101 H101 10.9626 3.9117 -2.7598 H 1 <1> 0.0273 102 H102 9.5611 3.0237 -3.4615 H 1 <1> 0.0273 103 H103 9.6095 5.3735 -4.2195 H 1 <1> 0.0230 104 H104 8.1556 5.0540 -3.2236 H 1 <1> 0.0230 105 H105 9.5570 5.9420 -2.5219 H 1 <1> 0.0230 106 H106 1.9725 7.8304 2.7940 H 1 <1> 0.0275 107 H107 0.4485 7.7521 1.8564 H 1 <1> 0.0275 108 H108 0.6849 6.6892 3.2914 H 1 <1> 0.0275 109 H109 -1.6962 5.1432 3.1506 H 1 <1> 0.0234 110 H110 -0.3591 3.9546 3.0655 H 1 <1> 0.0234 111 H111 -0.0091 5.6893 3.4020 H 1 <1> 0.0234 112 H112 -9.4687 -4.0260 -0.0016 H 1 <1> 0.0290 113 H113 -9.4793 -2.2354 0.0372 H 1 <1> 0.0290 114 H114 -7.9264 -3.1282 -0.1539 H 1 <1> 0.0290 115 H115 -7.7076 -7.4042 1.2590 H 1 <1> 0.1981 116 H116 -13.8996 -7.1307 0.2890 H 1 <1> 0.0506 117 H117 -14.0839 -6.1730 1.7912 H 1 <1> 0.0506 118 H118 -13.8007 -5.3438 0.2173 H 1 <1> 0.0506 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 6 1 6 6 1 1 7 6 7 2 8 5 8 1 9 8 9 2 10 8 10 1 11 10 11 2 12 11 12 1 13 12 13 2 14 13 14 1 15 14 15 2 16 15 16 1 17 16 17 2 18 17 18 1 19 18 19 1 20 18 20 1 21 20 21 1 22 20 22 1 23 22 23 1 24 23 24 1 25 24 25 1 26 23 26 1 27 26 27 2 28 27 28 1 29 28 29 2 30 29 30 1 31 30 31 1 32 31 32 1 33 32 33 2 34 32 34 1 35 34 35 1 36 35 36 1 37 36 37 1 38 37 38 1 39 38 39 1 40 39 40 1 41 40 35 1 42 39 41 1 43 38 42 1 44 38 43 1 45 37 44 1 46 44 45 2 47 45 46 1 48 46 47 2 49 47 48 1 50 35 49 1 51 34 50 1 52 50 51 1 53 26 52 1 54 22 53 1 55 10 54 1 56 4 55 1 57 1 56 1 58 2 57 1 59 3 58 1 60 11 59 1 61 12 60 1 62 13 61 1 63 14 62 1 64 15 63 1 65 16 64 1 66 17 65 1 67 18 66 1 68 19 67 1 69 20 68 1 70 21 69 1 71 22 70 1 72 23 71 1 73 25 72 1 74 25 73 1 75 25 74 1 76 27 75 1 77 28 76 1 78 29 77 1 79 30 78 1 80 30 79 1 81 31 80 1 82 34 81 1 83 37 82 1 84 39 83 1 85 40 84 1 86 40 85 1 87 41 86 1 88 42 87 1 89 42 88 1 90 42 89 1 91 43 90 1 92 43 91 1 93 43 92 1 94 44 93 1 95 45 94 1 96 46 95 1 97 47 96 1 98 48 97 1 99 48 98 1 100 48 99 1 101 49 100 1 102 50 101 1 103 50 102 1 104 51 103 1 105 51 104 1 106 51 105 1 107 52 106 1 108 52 107 1 109 52 108 1 110 53 109 1 111 53 110 1 112 53 111 1 113 54 112 1 114 54 113 1 115 54 114 1 116 55 115 1 117 56 116 1 118 56 117 1 119 56 118 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 23 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:45 2004 @MOLECULE 22 23 1 46 47 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.7957 2.4400 -1.4121 N.pl3 1 <1> -0.2696 2 C2 1.0271 3.5446 -2.1709 C.2 1 <1> 0.0783 3 N3 2.2449 3.9862 -1.9171 N.2 1 <1> -0.2692 4 C4 2.8168 3.1368 -0.9624 C.2 1 <1> 0.1491 5 C5 1.9083 2.1965 -0.6688 C.2 1 <1> 0.1570 6 C6 2.2779 1.1670 0.3282 C.2 1 <1> 0.2616 7 N7 3.4903 1.2409 0.8700 N.am 1 <1> -0.1965 8 C8 4.3498 2.1997 0.5374 C.2 1 <1> 0.3198 9 N9 4.0343 3.1327 -0.3565 N.am 1 <1> -0.2235 10 C10 5.0154 4.1741 -0.6942 C.3 1 <1> 0.0305 11 O11 5.4775 2.2246 1.0760 O.2 1 <1> -0.3161 12 C12 3.8914 0.2348 1.8640 C.3 1 <1> 0.0457 13 C13 4.5862 -0.9291 1.1588 C.3 1 <1> -0.0332 14 C14 5.0264 -1.9609 2.1934 C.3 1 <1> -0.0633 15 O15 1.4920 0.2751 0.6443 O.2 1 <1> -0.3293 16 C16 -0.4419 1.6469 -1.3977 C.3 1 <1> 0.0355 17 C17 -1.3590 2.1542 -0.2858 C.3 1 <1> -0.0313 18 C18 -2.6576 1.3488 -0.2895 C.3 1 <1> -0.0488 19 C19 -3.5607 1.8335 0.8437 C.3 1 <1> -0.0270 20 C20 -4.8877 1.0773 0.7963 C.3 1 <1> 0.0524 21 O21 -4.6494 -0.3171 1.0054 O.3 1 <1> -0.3921 22 C22 -5.8130 1.6047 1.8892 C.3 1 <1> -0.0389 23 H23 0.3238 3.9911 -2.8722 H 1 <1> 0.0999 24 H24 5.9313 4.0067 -0.1085 H 1 <1> 0.0507 25 H25 5.2612 4.1248 -1.7652 H 1 <1> 0.0507 26 H26 4.6091 5.1662 -0.4480 H 1 <1> 0.0507 27 H27 4.5904 0.6819 2.5861 H 1 <1> 0.0549 28 H28 3.0028 -0.1462 2.3886 H 1 <1> 0.0549 29 H29 3.8904 -1.4068 0.4534 H 1 <1> 0.0284 30 H30 5.4733 -0.5634 0.6210 H 1 <1> 0.0284 31 H31 5.5253 -2.7947 1.6778 H 1 <1> 0.0230 32 H32 5.7329 -1.5039 2.9019 H 1 <1> 0.0230 33 H33 4.1500 -2.3472 2.7343 H 1 <1> 0.0230 34 H34 -0.9614 1.7487 -2.3619 H 1 <1> 0.0537 35 H35 -0.2051 0.5894 -1.2091 H 1 <1> 0.0537 36 H36 -0.8662 2.0305 0.6898 H 1 <1> 0.0286 37 H37 -1.5974 3.2148 -0.4537 H 1 <1> 0.0286 38 H38 -3.1810 1.4893 -1.2467 H 1 <1> 0.0267 39 H39 -2.4356 0.2824 -0.1365 H 1 <1> 0.0267 40 H40 -3.0772 1.6436 1.8133 H 1 <1> 0.0290 41 H41 -3.7596 2.9091 0.7281 H 1 <1> 0.0290 42 H42 -5.3707 1.2314 -0.1799 H 1 <1> 0.0590 43 H43 -5.4781 -0.7805 0.9746 H 1 <1> 0.2098 44 H44 -6.7652 1.0555 1.8481 H 1 <1> 0.0254 45 H45 -5.3532 1.4509 2.8765 H 1 <1> 0.0254 46 H46 -6.0098 2.6751 1.7298 H 1 <1> 0.0254 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 4 1 11 9 10 1 12 8 11 2 13 7 12 1 14 12 13 1 15 13 14 1 16 6 15 2 17 1 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 20 22 1 24 2 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 12 28 1 30 13 29 1 31 13 30 1 32 14 31 1 33 14 32 1 34 14 33 1 35 16 34 1 36 16 35 1 37 17 36 1 38 17 37 1 39 18 38 1 40 18 39 1 41 19 40 1 42 19 41 1 43 20 42 1 44 21 43 1 45 22 44 1 46 22 45 1 47 22 46 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 21 23 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:45 2004 @MOLECULE 21 23 1 31 33 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.1926 0.4426 -2.3569 N.pl3 1 <1> -0.2234 2 C2 0.6969 1.1636 -1.5255 C.ar 1 <1> 0.1631 3 N3 0.5428 2.0597 -0.5411 N.ar 1 <1> -0.2452 4 C4 1.6010 2.5904 0.0866 C.ar 1 <1> 0.0835 5 N5 2.8472 2.2365 -0.2559 N.ar 1 <1> -0.2481 6 C6 3.0717 1.3458 -1.2316 C.ar 1 <1> 0.1417 7 C7 1.9865 0.7737 -1.9061 C.ar 1 <1> 0.1257 8 N8 1.8392 -0.1576 -2.9411 N.2 1 <1> -0.2764 9 C9 0.5543 -0.3343 -3.1865 C.2 1 <1> 0.0870 10 N10 4.3836 0.9894 -1.5743 N.pl3 1 <1> -0.3228 11 C11 -1.6603 0.5196 -2.3291 C.3 1 <1> 0.1611 12 O12 -2.1696 1.8155 -2.0035 O.3 1 <1> -0.3457 13 C13 -3.0872 1.1995 -1.0961 C.3 1 <1> 0.0941 14 C14 -2.2987 -0.1233 -1.0837 C.3 1 <1> 0.0608 15 C15 -3.1158 -1.3907 -1.3304 C.3 1 <1> 0.0541 16 O16 -2.8983 -2.3139 -0.2602 O.3 1 <1> -0.3945 17 C17 -3.1715 1.8866 0.2660 C.3 1 <1> 0.0710 18 O18 -4.5356 2.2018 0.5573 O.3 1 <1> -0.3924 19 H19 -2.0301 0.1220 -3.2719 H 1 <1> 0.0905 20 H20 -4.0998 1.1082 -1.4835 H 1 <1> 0.0625 21 H21 -1.6364 -0.2745 -0.2339 H 1 <1> 0.0398 22 H22 1.4474 3.3134 0.8795 H 1 <1> 0.1142 23 H23 0.1508 -1.0050 -3.9436 H 1 <1> 0.1020 24 H24 4.5518 0.3044 -2.3249 H 1 <1> 0.1748 25 H25 5.1792 1.4126 -1.0755 H 1 <1> 0.1748 26 H26 -4.1864 -1.1418 -1.3738 H 1 <1> 0.0562 27 H27 -2.8012 -1.8595 -2.2744 H 1 <1> 0.0562 28 H28 -3.4090 -3.0988 -0.4202 H 1 <1> 0.2094 29 H29 -2.7868 1.2146 1.0472 H 1 <1> 0.0583 30 H30 -2.5864 2.8179 0.2509 H 1 <1> 0.0583 31 H31 -4.5802 2.6284 1.4049 H 1 <1> 0.2095 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 1 9 8 9 2 10 9 1 1 11 6 10 1 12 1 11 1 13 11 19 1 14 11 12 1 15 12 13 1 16 13 20 1 17 13 14 1 18 14 21 1 19 14 11 1 20 14 15 1 21 15 16 1 22 13 17 1 23 17 18 1 24 4 22 1 25 9 23 1 26 10 24 1 27 10 25 1 28 15 26 1 29 15 27 1 30 16 28 1 31 17 29 1 32 17 30 1 33 18 31 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 27 31 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:45 2004 @MOLECULE 27 31 1 51 55 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.1539 -0.8154 -1.6224 N.4 1 <1> 0.2362 2 C2 -1.4686 -0.2190 -1.8995 C.3 1 <1> -0.0247 3 C3 -2.3325 -1.1964 -2.7180 C.3 1 <1> 0.0290 4 C4 -1.7908 -2.5611 -2.2535 C.3 1 <1> -0.0009 5 C5 -0.3124 -2.2345 -1.9718 C.3 1 <1> -0.0311 6 C6 -3.8061 -1.0373 -2.4294 C.ar 1 <1> -0.0391 7 C7 -4.2851 -1.1991 -1.1239 C.ar 1 <1> -0.0581 8 C8 -5.6513 -1.0516 -0.8562 C.ar 1 <1> -0.0615 9 C9 -6.5386 -0.7422 -1.8941 C.ar 1 <1> -0.0617 10 C10 -6.0595 -0.5803 -3.1996 C.ar 1 <1> -0.0615 11 C11 -4.6933 -0.7279 -3.4672 C.ar 1 <1> -0.0581 12 C12 0.2133 -0.6555 -0.2080 C.3 1 <1> -0.0241 13 C13 0.6540 0.7857 0.0440 C.3 1 <1> 0.0290 14 C14 0.0634 1.2861 1.3754 C.3 1 <1> -0.0401 15 C15 0.7116 2.6230 1.7805 C.3 1 <1> -0.0473 16 C16 2.2276 2.4463 1.9858 C.3 1 <1> -0.0206 17 C17 2.8938 1.6530 0.8872 C.ar 1 <1> -0.0012 18 C18 4.2893 1.7088 0.7906 C.ar 1 <1> 0.1082 19 C19 4.9509 0.9898 -0.2120 C.ar 1 <1> 0.1051 20 C20 4.2170 0.2149 -1.1180 C.ar 1 <1> -0.0187 21 C21 2.8214 0.1591 -1.0215 C.ar 1 <1> -0.0419 22 C22 2.1598 0.8781 -0.0189 C.ar 1 <1> -0.0202 23 O23 6.2960 1.2159 -0.0838 O.3 1 <1> -0.3303 24 C24 6.4789 1.7458 1.2318 C.3 1 <1> 0.1387 25 O25 5.2300 2.3744 1.5316 O.3 1 <1> -0.3301 26 H26 -2.2172 -1.0502 -3.7900 H 1 <1> 0.0403 27 H27 0.2162 1.3391 -0.7841 H 1 <1> 0.0411 28 H28 0.5615 -0.3847 -2.1869 H 1 <1> 0.2034 29 H29 -1.9833 -0.0014 -0.9521 H 1 <1> 0.0820 30 H30 -1.3400 0.7077 -2.4779 H 1 <1> 0.0820 31 H31 -2.2945 -2.9082 -1.3393 H 1 <1> 0.0325 32 H32 -1.8785 -3.3227 -3.0423 H 1 <1> 0.0325 33 H33 0.0455 -2.8452 -1.1299 H 1 <1> 0.0815 34 H34 0.2882 -2.4441 -2.8691 H 1 <1> 0.0815 35 H35 -3.5981 -1.4386 -0.3203 H 1 <1> 0.0620 36 H36 -6.0222 -1.1769 0.1546 H 1 <1> 0.0618 37 H37 -7.5965 -0.6280 -1.6869 H 1 <1> 0.0618 38 H38 -6.7464 -0.3407 -4.0032 H 1 <1> 0.0618 39 H39 -4.3224 -0.6026 -4.4780 H 1 <1> 0.0620 40 H40 -0.6542 -0.8793 0.4302 H 1 <1> 0.0821 41 H41 1.0454 -1.3307 0.0400 H 1 <1> 0.0821 42 H42 -1.0200 1.4399 1.2639 H 1 <1> 0.0274 43 H43 0.2578 0.5468 2.1663 H 1 <1> 0.0274 44 H44 0.5488 3.3669 0.9868 H 1 <1> 0.0269 45 H45 0.2683 2.9769 2.7229 H 1 <1> 0.0269 46 H46 2.6996 3.4393 2.0193 H 1 <1> 0.0324 47 H47 2.3982 1.9177 2.9352 H 1 <1> 0.0324 48 H48 4.7293 -0.3419 -1.8942 H 1 <1> 0.0716 49 H49 2.2531 -0.4408 -1.7231 H 1 <1> 0.0696 50 H50 6.6846 0.9445 1.9568 H 1 <1> 0.0800 51 H51 7.2915 2.4869 1.2512 H 1 <1> 0.0800 @BOND 1 1 2 1 2 2 3 1 3 3 26 1 4 3 4 1 5 4 5 1 6 5 1 1 7 3 6 1 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 6 ar 14 1 12 1 15 12 13 1 16 13 27 1 17 13 14 1 18 14 15 1 19 15 16 1 20 16 17 1 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 22 13 1 27 22 17 ar 28 19 23 1 29 23 24 1 30 24 25 1 31 25 18 1 32 1 28 1 33 2 29 1 34 2 30 1 35 4 31 1 36 4 32 1 37 5 33 1 38 5 34 1 39 7 35 1 40 8 36 1 41 9 37 1 42 10 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 14 42 1 47 14 43 1 48 15 44 1 49 15 45 1 50 16 46 1 51 16 47 1 52 20 48 1 53 21 49 1 54 24 50 1 55 24 51 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 27 31 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:45 2004 @MOLECULE 27 31 1 51 55 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -1.0169 1.4680 1.4744 N.4 1 <1> 0.2362 2 C2 -2.2557 0.6918 1.3195 C.3 1 <1> -0.0247 3 C3 -2.9036 0.4467 2.6948 C.3 1 <1> 0.0290 4 C4 -1.6756 0.4333 3.6240 C.3 1 <1> -0.0009 5 C5 -0.7334 1.4247 2.9162 C.3 1 <1> -0.0311 6 C6 -3.6713 -0.8528 2.7423 C.ar 1 <1> -0.0391 7 C7 -3.0199 -2.0611 2.4676 C.ar 1 <1> -0.0581 8 C8 -3.7317 -3.2659 2.5116 C.ar 1 <1> -0.0615 9 C9 -5.0949 -3.2623 2.8303 C.ar 1 <1> -0.0617 10 C10 -5.7464 -2.0539 3.1050 C.ar 1 <1> -0.0615 11 C11 -5.0346 -0.8491 3.0610 C.ar 1 <1> -0.0581 12 C12 0.0818 0.8731 0.7000 C.3 1 <1> -0.0241 13 C13 1.2036 1.8978 0.5377 C.3 1 <1> 0.0290 14 C14 1.0289 2.6558 -0.7914 C.3 1 <1> -0.0401 15 C15 2.2862 3.4887 -1.1029 C.3 1 <1> -0.0473 16 C16 3.5155 2.5733 -1.2521 C.3 1 <1> -0.0206 17 C17 3.6219 1.5292 -0.1664 C.ar 1 <1> -0.0012 18 C18 4.8462 0.8689 -0.0082 C.ar 1 <1> 0.1082 19 C19 4.9920 -0.1068 0.9852 C.ar 1 <1> 0.1051 20 C20 3.9136 -0.4221 1.8204 C.ar 1 <1> -0.0187 21 C21 2.6893 0.2382 1.6621 C.ar 1 <1> -0.0419 22 C22 2.5435 1.2139 0.6688 C.ar 1 <1> -0.0202 23 O23 6.2726 -0.5901 0.9254 O.3 1 <1> -0.3303 24 C24 6.7779 -0.1985 -0.3538 C.3 1 <1> 0.1387 25 O25 6.0375 0.9819 -0.6752 O.3 1 <1> -0.3301 26 H26 -3.6136 1.2269 2.9611 H 1 <1> 0.0403 27 H27 1.0549 2.5794 1.3726 H 1 <1> 0.0411 28 H28 -1.1473 2.4177 1.1628 H 1 <1> 0.2034 29 H29 -2.9649 1.2486 0.6895 H 1 <1> 0.0820 30 H30 -2.0279 -0.2805 0.8584 H 1 <1> 0.0820 31 H31 -1.9270 0.7879 4.6345 H 1 <1> 0.0325 32 H32 -1.2195 -0.5661 3.6799 H 1 <1> 0.0325 33 H33 -0.8791 2.4322 3.3328 H 1 <1> 0.0815 34 H34 0.3099 1.1069 3.0592 H 1 <1> 0.0815 35 H35 -1.9644 -2.0639 2.2208 H 1 <1> 0.0620 36 H36 -3.2273 -4.2015 2.2989 H 1 <1> 0.0618 37 H37 -5.6460 -4.1951 2.8644 H 1 <1> 0.0618 38 H38 -6.8019 -2.0511 3.3518 H 1 <1> 0.0618 39 H39 -5.5390 0.0865 3.2737 H 1 <1> 0.0620 40 H40 0.4771 -0.0068 1.2287 H 1 <1> 0.0821 41 H41 -0.2800 0.5805 -0.2967 H 1 <1> 0.0821 42 H42 0.8720 1.9364 -1.6086 H 1 <1> 0.0274 43 H43 0.1664 3.3345 -0.7185 H 1 <1> 0.0274 44 H44 2.1405 4.0377 -2.0449 H 1 <1> 0.0269 45 H45 2.4725 4.1961 -0.2814 H 1 <1> 0.0269 46 H46 3.4543 2.0510 -2.2182 H 1 <1> 0.0324 47 H47 4.4248 3.1912 -1.2168 H 1 <1> 0.0324 48 H48 4.0266 -1.1775 2.5896 H 1 <1> 0.0716 49 H49 1.8542 -0.0060 2.3087 H 1 <1> 0.0696 50 H50 7.8528 0.0294 -0.3025 H 1 <1> 0.0800 51 H51 6.5955 -0.9784 -1.1077 H 1 <1> 0.0800 @BOND 1 1 2 1 2 2 3 1 3 3 26 1 4 3 4 1 5 4 5 1 6 5 1 1 7 3 6 1 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 6 ar 14 1 12 1 15 12 13 1 16 13 27 1 17 13 14 1 18 14 15 1 19 15 16 1 20 16 17 1 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 22 13 1 27 22 17 ar 28 19 23 1 29 23 24 1 30 24 25 1 31 25 18 1 32 1 28 1 33 2 29 1 34 2 30 1 35 4 31 1 36 4 32 1 37 5 33 1 38 5 34 1 39 7 35 1 40 8 36 1 41 9 37 1 42 10 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 14 42 1 47 14 43 1 48 15 44 1 49 15 45 1 50 16 46 1 51 16 47 1 52 20 48 1 53 21 49 1 54 24 50 1 55 24 51 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 61 64 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:45 2004 @MOLECULE 61 64 1 131 134 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -8.4931 -3.8339 -1.2891 N.4 1 <1> 0.2385 2 C2 -8.0722 -4.0232 -2.6848 C.3 1 <1> -0.0078 3 C3 -9.1137 -4.8280 -3.4828 C.3 1 <1> 0.0878 4 O4 -10.4051 -4.2196 -3.3978 O.3 1 <1> -0.3693 5 C5 -10.8444 -4.0895 -2.0432 C.3 1 <1> 0.0878 6 C6 -9.8468 -3.2668 -1.2068 C.3 1 <1> -0.0078 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0.2187 0.9400 -4.8983 C.3 1 <1> -0.0501 50 C50 0.1158 2.4509 -5.1781 C.3 1 <1> -0.0528 51 C51 -1.3491 2.9259 -5.1741 C.3 1 <1> -0.0530 52 C52 -2.0607 2.5463 -3.8622 C.3 1 <1> -0.0528 53 C53 -1.9578 1.0355 -3.5824 C.3 1 <1> -0.0501 54 C54 -0.8727 -3.5408 1.7617 C.3 1 <1> -0.0343 55 C55 -0.5546 -5.0330 1.7309 C.3 1 <1> -0.0618 56 C56 -1.9448 -3.2710 2.8136 C.3 1 <1> -0.0618 57 H57 -1.3923 -3.9539 -0.2843 H 1 <1> 0.0413 58 H58 -0.6292 -3.0297 -2.0623 H 1 <1> 0.0616 59 H59 0.7188 -0.4268 -1.6434 H 1 <1> 0.0576 60 H60 4.1883 -2.0296 -3.9296 H 1 <1> 0.0709 61 H61 6.4821 0.4255 -2.8955 H 1 <1> 0.0713 62 H62 -8.4813 -4.7253 -0.8188 H 1 <1> 0.2035 63 H63 -7.9507 -3.0410 -3.1649 H 1 <1> 0.0837 64 H64 -7.1190 -4.5718 -2.7065 H 1 <1> 0.0837 65 H65 -8.8148 -4.8665 -4.5407 H 1 <1> 0.0613 66 H66 -9.1803 -5.8472 -3.0746 H 1 <1> 0.0613 67 H67 -11.8185 -3.5789 -2.0232 H 1 <1> 0.0613 68 H68 -10.9353 -5.0885 -1.5918 H 1 <1> 0.0613 69 H69 -9.8159 -2.2346 -1.5856 H 1 <1> 0.0837 70 H70 -10.1627 -3.2703 -0.1532 H 1 <1> 0.0837 71 H71 -7.5315 -1.9604 -1.1083 H 1 <1> 0.0815 72 H72 -7.8372 -2.8194 0.4452 H 1 <1> 0.0815 73 H73 -6.1369 -4.5218 -0.1616 H 1 <1> 0.0336 74 H74 -5.8312 -3.6627 -1.7151 H 1 <1> 0.0336 75 H75 -5.1699 -1.6253 -0.4375 H 1 <1> 0.0516 76 H76 -5.4295 -2.5230 1.1025 H 1 <1> 0.0516 77 H77 -3.6455 -4.0238 -0.5604 H 1 <1> 0.1787 78 H78 -1.0344 -1.0948 -0.3455 H 1 <1> 0.0300 79 H79 0.3588 -1.8227 0.5343 H 1 <1> 0.0300 80 H80 0.9395 -4.1043 -0.7433 H 1 <1> 0.2099 81 H81 1.9606 -1.6066 -3.9413 H 1 <1> 0.1792 82 H82 6.2893 -1.8992 -4.4366 H 1 <1> 0.0345 83 H83 5.3879 -0.6764 -5.4046 H 1 <1> 0.0345 84 H84 6.5386 0.9958 -6.5955 H 1 <1> 0.0620 85 H85 8.6887 2.0073 -7.3196 H 1 <1> 0.0618 86 H86 10.8047 1.3723 -6.1840 H 1 <1> 0.0618 87 H87 10.7707 -0.2743 -4.3246 H 1 <1> 0.0618 88 H88 8.6206 -1.2857 -3.6003 H 1 <1> 0.0620 89 H89 3.6886 1.0031 -0.6317 H 1 <1> 0.0517 90 H90 5.3807 0.8813 -1.2374 H 1 <1> 0.0517 91 H91 4.9745 2.7992 0.3593 H 1 <1> 0.0309 92 H92 5.6118 3.3028 -1.2485 H 1 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-2.7493 H 1 <1> 0.0301 115 H115 1.2831 0.6723 -4.8259 H 1 <1> 0.0268 116 H116 -0.2478 0.3996 -5.7351 H 1 <1> 0.0268 117 H117 0.6618 3.0035 -4.3994 H 1 <1> 0.0265 118 H118 0.5484 2.6687 -6.1657 H 1 <1> 0.0265 119 H119 -1.3773 4.0204 -5.2799 H 1 <1> 0.0265 120 H120 -1.8871 2.4543 -6.0096 H 1 <1> 0.0265 121 H121 -1.5942 3.0867 -3.0254 H 1 <1> 0.0265 122 H122 -3.1251 2.8140 -3.9347 H 1 <1> 0.0265 123 H123 -2.3905 0.8177 -2.5948 H 1 <1> 0.0268 124 H124 -2.5038 0.4829 -4.3612 H 1 <1> 0.0268 125 H125 0.0310 -2.9716 2.0247 H 1 <1> 0.0304 126 H126 -0.1886 -5.3417 2.7212 H 1 <1> 0.0233 127 H127 -1.4627 -5.6052 1.4904 H 1 <1> 0.0233 128 H128 0.2253 -5.2349 0.9820 H 1 <1> 0.0233 129 H129 -2.1681 -2.1940 2.8293 H 1 <1> 0.0233 130 H130 -2.8626 -3.8234 2.5640 H 1 <1> 0.0233 131 H131 -1.5817 -3.5760 3.8061 H 1 <1> 0.0233 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 1 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 13 57 1 15 13 14 1 16 14 15 1 17 15 58 1 18 15 16 1 19 15 17 1 20 17 59 1 21 17 18 1 22 18 19 1 23 19 20 2 24 19 21 1 25 21 60 1 26 21 22 1 27 22 23 1 28 23 61 1 29 23 24 1 30 24 25 1 31 25 26 ar 32 26 27 ar 33 27 28 ar 34 28 29 ar 35 29 30 ar 36 30 25 ar 37 23 31 1 38 31 32 2 39 31 33 1 40 33 34 1 41 34 35 1 42 35 36 1 43 36 37 1 44 37 38 1 45 38 33 1 46 36 39 1 47 39 40 1 48 40 41 1 49 41 42 1 50 21 43 1 51 43 44 1 52 44 45 1 53 45 46 1 54 17 47 1 55 47 48 1 56 48 49 1 57 49 50 1 58 50 51 1 59 51 52 1 60 52 53 1 61 53 48 1 62 13 54 1 63 54 55 1 64 54 56 1 65 1 62 1 66 2 63 1 67 2 64 1 68 3 65 1 69 3 66 1 70 5 67 1 71 5 68 1 72 6 69 1 73 6 70 1 74 7 71 1 75 7 72 1 76 8 73 1 77 8 74 1 78 9 75 1 79 9 76 1 80 10 77 1 81 14 78 1 82 14 79 1 83 16 80 1 84 18 81 1 85 24 82 1 86 24 83 1 87 26 84 1 88 27 85 1 89 28 86 1 90 29 87 1 91 30 88 1 92 34 89 1 93 34 90 1 94 35 91 1 95 35 92 1 96 36 93 1 97 37 94 1 98 37 95 1 99 38 96 1 100 38 97 1 101 40 98 1 102 40 99 1 103 42 100 1 104 42 101 1 105 42 102 1 106 43 103 1 107 43 104 1 108 44 105 1 109 44 106 1 110 45 107 1 111 45 108 1 112 46 109 1 113 46 110 1 114 46 111 1 115 47 112 1 116 47 113 1 117 48 114 1 118 49 115 1 119 49 116 1 120 50 117 1 121 50 118 1 122 51 119 1 123 51 120 1 124 52 121 1 125 52 122 1 126 53 123 1 127 53 124 1 128 54 125 1 129 55 126 1 130 55 127 1 131 55 128 1 132 56 129 1 133 56 130 1 134 56 131 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 38 44 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:45 2004 @MOLECULE 38 44 1 69 75 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.0443 1.1911 0.3282 N.4 1 <1> 0.2359 2 C2 -2.0238 2.3454 -0.5819 C.3 1 <1> -0.0282 3 C3 -3.4558 2.4259 -1.1427 C.3 1 <1> 0.0117 4 C4 -3.9241 0.9593 -1.1809 C.3 1 <1> 0.0365 5 C5 -3.1189 0.2682 -0.0648 C.3 1 <1> -0.0240 6 C6 -5.3902 0.8100 -1.5103 C.ar 1 <1> -0.0022 7 C7 -6.1387 1.8602 -2.0551 C.ar 1 <1> -0.0346 8 C8 -7.4960 1.6757 -2.3447 C.ar 1 <1> -0.0512 9 C9 -8.1047 0.4411 -2.0895 C.ar 1 <1> -0.0524 10 C10 -7.3561 -0.6091 -1.5448 C.ar 1 <1> -0.0279 11 C11 -5.9989 -0.4246 -1.2552 C.ar 1 <1> 0.0721 12 O12 -5.2663 -1.4523 -0.7221 O.3 1 <1> -0.3628 13 C13 -5.9316 -2.6941 -0.4764 C.3 1 <1> 0.0315 14 C14 -5.5274 3.2095 -2.3479 C.3 1 <1> -0.0246 15 C15 -3.9875 3.2045 -2.3604 C.3 1 <1> -0.0402 16 C16 -0.7518 0.4938 0.2642 C.3 1 <1> -0.0318 17 C17 0.3435 1.3986 0.8269 C.3 1 <1> -0.0104 18 C18 1.6871 0.6739 0.7600 C.3 1 <1> -0.0249 19 C19 2.7751 1.5618 1.3621 C.3 1 <1> 0.0483 20 N20 4.0746 0.8822 1.2595 N.am 1 <1> -0.2090 21 C21 4.8964 1.0498 0.2273 C.2 1 <1> 0.2237 22 C22 6.1375 0.2142 0.4313 C.3 1 <1> 0.0633 23 C23 6.3864 -0.7355 -0.7552 C.3 1 <1> -0.0020 24 C24 7.6133 -1.5141 -0.2452 C.3 1 <1> -0.0089 25 C25 7.3372 -2.2170 1.0969 C.3 1 <1> -0.0089 26 C26 5.9257 -2.0118 1.6778 C.3 1 <1> -0.0020 27 C27 5.8834 -0.4761 1.7842 C.3 1 <1> 0.0633 28 C28 4.5275 0.0479 2.1911 C.2 1 <1> 0.2237 29 O29 3.9319 -0.2502 3.2251 O.2 1 <1> -0.3294 30 C30 4.9391 -2.2200 0.5538 C.2 1 <1> -0.0830 31 C31 5.1606 -1.6062 -0.6165 C.2 1 <1> -0.0830 32 C32 8.5038 -1.4250 1.6371 C.2 1 <1> -0.0834 33 C33 8.7441 -0.8133 0.4693 C.2 1 <1> -0.0834 34 O34 4.6791 1.7735 -0.7432 O.2 1 <1> -0.3294 35 H35 -4.0228 2.8452 -0.3142 H 1 <1> 0.0361 36 H36 -3.4406 0.5852 -2.0808 H 1 <1> 0.0412 37 H37 6.5213 -0.2595 -1.7243 H 1 <1> 0.0358 38 H38 5.7175 -2.5499 2.6002 H 1 <1> 0.0358 39 H39 -2.1946 1.5058 1.2739 H 1 <1> 0.2034 40 H40 -1.7783 3.2704 -0.0396 H 1 <1> 0.0817 41 H41 -1.3061 2.1889 -1.4006 H 1 <1> 0.0817 42 H42 -3.7632 0.0648 0.8032 H 1 <1> 0.0821 43 H43 -2.6795 -0.6703 -0.4338 H 1 <1> 0.0821 44 H44 -8.0756 2.4888 -2.7665 H 1 <1> 0.0658 45 H45 -9.1556 0.2983 -2.3136 H 1 <1> 0.0656 46 H46 -7.8274 -1.5651 -1.3473 H 1 <1> 0.0678 47 H47 -5.2111 -3.4085 -0.0515 H 1 <1> 0.0490 48 H48 -6.7525 -2.5445 0.2402 H 1 <1> 0.0490 49 H49 -6.3261 -3.1012 -1.4190 H 1 <1> 0.0490 50 H50 -5.8704 3.5458 -3.3374 H 1 <1> 0.0319 51 H51 -5.8549 3.9211 -1.5757 H 1 <1> 0.0319 52 H52 -3.6254 2.7173 -3.2777 H 1 <1> 0.0273 53 H53 -3.6126 4.2375 -2.3113 H 1 <1> 0.0273 54 H54 -0.7950 -0.4277 0.8633 H 1 <1> 0.0814 55 H55 -0.5105 0.2506 -0.7811 H 1 <1> 0.0814 56 H56 0.4069 2.3217 0.2321 H 1 <1> 0.0317 57 H57 0.1228 1.6431 1.8764 H 1 <1> 0.0317 58 H58 1.6345 -0.2632 1.3336 H 1 <1> 0.0289 59 H59 1.9429 0.4584 -0.2879 H 1 <1> 0.0289 60 H60 2.8266 2.5133 0.8126 H 1 <1> 0.0558 61 H61 2.5560 1.7528 2.4230 H 1 <1> 0.0558 62 H62 7.0193 0.8636 0.5344 H 1 <1> 0.0436 63 H63 7.9751 -2.1670 -1.0531 H 1 <1> 0.0355 64 H64 7.5419 -3.2977 1.0882 H 1 <1> 0.0355 65 H65 6.6318 -0.1563 2.5242 H 1 <1> 0.0436 66 H66 4.0657 -2.8558 0.6915 H 1 <1> 0.0572 67 H67 4.4712 -1.7326 -1.4499 H 1 <1> 0.0572 68 H68 8.9766 -1.3708 2.6166 H 1 <1> 0.0572 69 H69 9.4837 -0.0797 0.1519 H 1 <1> 0.0572 @BOND 1 1 2 1 2 2 3 1 3 3 35 1 4 3 4 1 5 4 36 1 6 4 5 1 7 5 1 1 8 4 6 1 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 6 ar 15 11 12 1 16 12 13 1 17 7 14 1 18 14 15 1 19 15 3 1 20 1 16 1 21 16 17 1 22 17 18 1 23 18 19 1 24 19 20 1 25 20 21 1 26 21 22 1 27 22 23 1 28 23 37 1 29 23 24 1 30 24 25 1 31 25 26 1 32 26 38 1 33 26 27 1 34 27 22 1 35 27 28 1 36 28 20 1 37 28 29 2 38 26 30 1 39 30 31 2 40 31 23 1 41 25 32 1 42 32 33 2 43 33 24 1 44 21 34 2 45 1 39 1 46 2 40 1 47 2 41 1 48 5 42 1 49 5 43 1 50 8 44 1 51 9 45 1 52 10 46 1 53 13 47 1 54 13 48 1 55 13 49 1 56 14 50 1 57 14 51 1 58 15 52 1 59 15 53 1 60 16 54 1 61 16 55 1 62 17 56 1 63 17 57 1 64 18 58 1 65 18 59 1 66 19 60 1 67 19 61 1 68 22 62 1 69 24 63 1 70 25 64 1 71 27 65 1 72 30 66 1 73 31 67 1 74 32 68 1 75 33 69 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 59 62 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:45 2004 @MOLECULE 59 62 1 106 109 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.2903 -0.1034 0.3789 N.am 1 <1> -0.2916 2 C2 0.0424 0.3047 -0.2822 C.3 1 <1> 0.0696 3 C3 -0.3461 -0.7406 -1.3268 C.3 1 <1> 0.1004 4 O4 -1.1454 -0.1266 -2.3412 O.3 1 <1> -0.3873 5 C5 -1.1439 -1.8583 -0.6567 C.3 1 <1> 0.0696 6 N6 -2.5560 -1.4617 -0.5589 N.am 1 <1> -0.2916 7 C7 -3.4418 -2.2865 -0.0076 C.2 1 <1> 0.2194 8 O8 -3.4091 -3.4880 -0.2691 O.2 1 <1> -0.3360 9 C9 -4.4876 -1.7480 0.9391 C.3 1 <1> 0.1216 10 N10 -5.6712 -1.3290 0.1748 N.am 1 <1> -0.2571 11 C11 -6.0570 -0.0562 0.1911 C.2 1 <1> 0.3351 12 O12 -5.4079 0.7700 0.8110 O.2 1 <1> -0.2946 13 O13 -7.1669 0.3213 -0.4783 O.3 1 <1> -0.2989 14 C14 -7.5183 1.7074 -0.4678 C.3 1 <1> 0.0773 15 C15 -8.8079 1.9055 -1.2280 C.ar 1 <1> -0.0237 16 C16 -8.7791 2.1228 -2.6108 C.ar 1 <1> -0.0566 17 C17 -9.9747 2.3064 -3.3156 C.ar 1 <1> -0.0614 18 C18 -11.1992 2.2728 -2.6377 C.ar 1 <1> -0.0617 19 C19 -11.2280 2.0555 -1.2549 C.ar 1 <1> -0.0614 20 C20 -10.0324 1.8719 -0.5501 C.ar 1 <1> -0.0566 21 C21 -4.8834 -2.8380 1.9341 C.3 1 <1> -0.0138 22 C22 -5.7040 -2.2220 3.0637 C.3 1 <1> -0.0600 23 C23 -3.6256 -3.4810 2.5113 C.3 1 <1> -0.0600 24 C24 -1.0298 -3.1348 -1.4888 C.3 1 <1> -0.0026 25 C25 0.4151 -3.5692 -1.5486 C.ar 1 <1> -0.0451 26 C26 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3.7926 0.9049 C.ar 1 <1> -0.0566 48 C48 9.8615 4.9116 0.8592 C.ar 1 <1> -0.0614 49 C49 10.1719 5.6024 2.0367 C.ar 1 <1> -0.0617 50 C50 9.6421 5.1743 3.2599 C.ar 1 <1> -0.0614 51 C51 8.8021 4.0552 3.3055 C.ar 1 <1> -0.0566 52 C52 1.9083 1.3750 2.9052 C.3 1 <1> -0.0138 53 C53 2.5934 1.6078 4.2489 C.3 1 <1> -0.0600 54 C54 0.8493 0.2867 3.0559 C.3 1 <1> -0.0600 55 H55 -0.7499 0.3888 0.4588 H 1 <1> 0.0580 56 H56 0.5535 -1.1562 -1.7759 H 1 <1> 0.0639 57 H57 -0.7480 -2.0388 0.3405 H 1 <1> 0.0580 58 H58 -4.0832 -0.8941 1.4786 H 1 <1> 0.0673 59 H59 3.3841 -0.0116 2.1799 H 1 <1> 0.0673 60 H60 1.3945 -1.0389 0.7164 H 1 <1> 0.1792 61 H61 -0.6433 0.5667 -2.7531 H 1 <1> 0.2100 62 H62 -2.8506 -0.5717 -0.9069 H 1 <1> 0.1792 63 H63 -6.1863 -2.0009 -0.3574 H 1 <1> 0.1862 64 H64 -7.6598 2.0485 0.5683 H 1 <1> 0.0587 65 H65 -6.7257 2.2968 -0.9517 H 1 <1> 0.0587 66 H66 -7.8310 2.1489 -3.1357 H 1 <1> 0.0621 67 H67 -9.9524 2.4746 -4.3862 H 1 <1> 0.0618 68 H68 -12.1250 2.4150 -3.1834 H 1 <1> 0.0618 69 H69 -12.1761 2.0294 -0.7300 H 1 <1> 0.0618 70 H70 -10.0547 1.7037 0.5205 H 1 <1> 0.0621 71 H71 -5.4736 -3.6132 1.4235 H 1 <1> 0.0324 72 H72 -5.9846 -3.0128 3.7749 H 1 <1> 0.0233 73 H73 -5.1072 -1.4624 3.5898 H 1 <1> 0.0233 74 H74 -6.6183 -1.7651 2.6571 H 1 <1> 0.0233 75 H75 -3.0403 -3.9223 1.6911 H 1 <1> 0.0233 76 H76 -3.0143 -2.7201 3.0185 H 1 <1> 0.0233 77 H77 -3.9019 -4.2744 3.2213 H 1 <1> 0.0233 78 H78 -1.6236 -3.9364 -1.0255 H 1 <1> 0.0336 79 H79 -1.3875 -2.9464 -2.5118 H 1 <1> 0.0336 80 H80 0.8609 -2.3942 -3.3018 H 1 <1> 0.0620 81 H81 3.2380 -3.1088 -3.4000 H 1 <1> 0.0618 82 H82 4.1317 -4.6867 -1.7026 H 1 <1> 0.0618 83 H83 2.6485 -5.5499 0.0934 H 1 <1> 0.0618 84 H84 0.2717 -4.8352 0.1919 H 1 <1> 0.0620 85 H85 1.1760 1.6406 -1.5530 H 1 <1> 0.0336 86 H86 -0.6087 1.8751 -1.6217 H 1 <1> 0.0336 87 H87 -1.4983 2.1935 1.0541 H 1 <1> 0.0620 88 H88 -1.3304 3.9751 2.7768 H 1 <1> 0.0618 89 H89 0.6106 5.5251 2.7756 H 1 <1> 0.0618 90 H90 2.3840 5.2934 1.0517 H 1 <1> 0.0618 91 H91 2.2162 3.5116 -0.6710 H 1 <1> 0.0620 92 H92 3.7676 2.8963 1.5345 H 1 <1> 0.1862 93 H93 7.6781 1.6829 3.1654 H 1 <1> 0.0587 94 H94 7.8911 1.4506 1.3918 H 1 <1> 0.0587 95 H95 8.7813 3.2577 -0.0068 H 1 <1> 0.0621 96 H96 10.2716 5.2432 -0.0879 H 1 <1> 0.0618 97 H97 10.8225 6.4688 2.0013 H 1 <1> 0.0618 98 H98 9.8823 5.7093 4.1716 H 1 <1> 0.0618 99 H99 8.3920 3.7236 4.2526 H 1 <1> 0.0621 100 H100 1.4177 2.3009 2.5707 H 1 <1> 0.0324 101 H101 1.8396 1.9231 4.9853 H 1 <1> 0.0233 102 H102 3.0653 0.6767 4.5957 H 1 <1> 0.0233 103 H103 3.3516 2.3987 4.1513 H 1 <1> 0.0233 104 H104 0.3608 0.1253 2.0836 H 1 <1> 0.0233 105 H105 1.3205 -0.6528 3.3803 H 1 <1> 0.0233 106 H106 0.0919 0.5994 3.7897 H 1 <1> 0.0233 @BOND 1 2 1 1 2 2 55 1 3 2 3 1 4 3 56 1 5 3 4 1 6 3 5 1 7 5 57 1 8 5 6 1 9 6 7 1 10 7 8 2 11 7 9 1 12 9 58 1 13 9 10 1 14 10 11 1 15 11 12 2 16 11 13 1 17 13 14 1 18 14 15 1 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 15 ar 25 9 21 1 26 21 22 1 27 21 23 1 28 5 24 1 29 24 25 1 30 25 26 ar 31 26 27 ar 32 27 28 ar 33 28 29 ar 34 29 30 ar 35 30 25 ar 36 2 31 1 37 31 32 1 38 32 33 ar 39 33 34 ar 40 34 35 ar 41 35 36 ar 42 36 37 ar 43 37 32 ar 44 1 38 1 45 38 39 2 46 38 40 1 47 40 59 1 48 40 41 1 49 41 42 1 50 42 43 2 51 42 44 1 52 44 45 1 53 45 46 1 54 46 47 ar 55 47 48 ar 56 48 49 ar 57 49 50 ar 58 50 51 ar 59 51 46 ar 60 40 52 1 61 52 53 1 62 52 54 1 63 1 60 1 64 4 61 1 65 6 62 1 66 10 63 1 67 14 64 1 68 14 65 1 69 16 66 1 70 17 67 1 71 18 68 1 72 19 69 1 73 20 70 1 74 21 71 1 75 22 72 1 76 22 73 1 77 22 74 1 78 23 75 1 79 23 76 1 80 23 77 1 81 24 78 1 82 24 79 1 83 26 80 1 84 27 81 1 85 28 82 1 86 29 83 1 87 30 84 1 88 31 85 1 89 31 86 1 90 33 87 1 91 34 88 1 92 35 89 1 93 36 90 1 94 37 91 1 95 41 92 1 96 45 93 1 97 45 94 1 98 47 95 1 99 48 96 1 100 49 97 1 101 50 98 1 102 51 99 1 103 52 100 1 104 53 101 1 105 53 102 1 106 53 103 1 107 54 104 1 108 54 105 1 109 54 106 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 62 65 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:45 2004 @MOLECULE 62 65 1 117 120 1 0 0 SMALL GASTEIGER @ATOM 1 N1 8.5736 6.8585 5.5934 N.pl3 1 <1> -0.3080 2 C2 8.9784 7.1544 4.2702 C.ar 1 <1> 0.0512 3 C3 7.8279 7.1375 3.4725 C.ar 1 <1> -0.0050 4 C4 6.7106 6.8155 4.3882 C.2 1 <1> -0.0299 5 C5 7.2275 6.6660 5.6154 C.2 1 <1> 0.0054 6 C6 5.2553 6.6802 4.0090 C.3 1 <1> 0.0035 7 C7 4.9589 5.2284 3.6360 C.3 1 <1> 0.1227 8 N8 5.2006 4.3642 4.8004 N.am 1 <1> -0.2571 9 C9 6.1362 3.4205 4.7454 C.2 1 <1> 0.3353 10 O10 6.8095 3.2871 3.7368 O.2 1 <1> -0.2946 11 O11 6.3407 2.6102 5.8056 O.3 1 <1> -0.2978 12 C12 7.3838 1.6362 5.7148 C.3 1 <1> 0.0659 13 C13 7.4195 0.8081 6.9961 C.3 1 <1> -0.0380 14 C14 7.1211 0.7192 4.5237 C.3 1 <1> -0.0380 15 C15 8.7238 2.3418 5.5277 C.3 1 <1> -0.0380 16 C16 3.5165 5.1032 3.2071 C.2 1 <1> 0.2198 17 O17 2.6153 5.4335 3.9763 O.2 1 <1> -0.3360 18 N18 3.2205 4.6359 1.9976 N.am 1 <1> -0.2848 19 C19 1.8301 4.6583 1.5210 C.3 1 <1> 0.1151 20 C20 1.4447 6.0874 1.1415 C.3 1 <1> -0.0205 21 C21 -0.0440 6.3021 1.4109 C.3 1 <1> -0.0487 22 C22 -0.8649 5.5249 0.3828 C.3 1 <1> -0.0338 23 C23 -2.3467 5.8521 0.5617 C.3 1 <1> 0.0246 24 N24 -3.1292 5.1629 -0.4745 N.am 1 <1> -0.2878 25 C25 -4.4515 5.3017 -0.5117 C.2 1 <1> 0.2904 26 O26 -5.0288 6.0182 0.3344 O.2 1 <1> -0.3243 27 N27 -5.1595 4.6781 -1.4491 N.am 1 <1> -0.2508 28 C28 -6.5662 4.8257 -1.4887 C.ar 1 <1> 0.0581 29 C29 -7.1408 5.8589 -2.2386 C.ar 1 <1> -0.0327 30 C30 -8.5326 6.0050 -2.2777 C.ar 1 <1> -0.0339 31 C31 -9.3498 5.1179 -1.5669 C.ar 1 <1> 0.0601 32 C32 -8.7753 4.0847 -0.8170 C.ar 1 <1> -0.0339 33 C33 -7.3834 3.9386 -0.7779 C.ar 1 <1> -0.0327 34 O34 -10.7118 5.2609 -1.6053 O.3 1 <1> -0.3667 35 C35 -11.2529 6.3308 -2.3846 C.3 1 <1> 0.0306 36 C36 1.6980 3.7635 0.3119 C.2 1 <1> 0.2212 37 O37 1.7563 4.2446 -0.8186 O.2 1 <1> -0.3358 38 N38 1.5186 2.4550 0.4694 N.am 1 <1> -0.2736 39 C39 2.1073 1.5115 -0.4920 C.3 1 <1> 0.1211 40 C40 1.2932 1.5276 -1.7850 C.3 1 <1> 0.0159 41 C41 1.8438 0.4949 -2.7392 C.2 1 <1> 0.0462 42 O42 2.7863 -0.2037 -2.4047 O.co2 1 <1> -0.5463 43 O43 1.3052 0.3480 -3.9354 O.co2 1 <1> -0.5463 44 C44 2.0926 0.1203 0.0948 C.2 1 <1> 0.2193 45 O45 1.0311 -0.4927 0.1975 O.2 1 <1> -0.3360 46 N46 3.2274 -0.4423 0.5006 N.am 1 <1> -0.2846 47 C47 3.2164 -1.8058 1.0498 C.3 1 <1> 0.1186 48 C48 4.6276 -2.1870 1.4950 C.3 1 <1> 0.0047 49 C49 4.6200 -3.5946 2.0415 C.ar 1 <1> -0.0446 50 C50 4.3156 -3.8207 3.3891 C.ar 1 <1> -0.0585 51 C51 4.3086 -5.1258 3.8958 C.ar 1 <1> -0.0615 52 C52 4.6060 -6.2048 3.0548 C.ar 1 <1> -0.0617 53 C53 4.9104 -5.9787 1.7071 C.ar 1 <1> -0.0615 54 C54 4.9174 -4.6736 1.2004 C.ar 1 <1> -0.0585 55 C55 2.7452 -2.7719 -0.0108 C.2 1 <1> 0.2161 56 O56 3.3835 -2.8986 -1.0546 O.2 1 <1> -0.3362 57 N57 1.6399 -3.4856 0.1836 N.am 1 <1> -0.3113 58 C58 0.7318 1.9524 1.6048 C.3 1 <1> 0.0188 59 C59 7.9236 7.3989 2.1004 C.ar 1 <1> -0.0605 60 C60 9.1696 7.6772 1.5261 C.ar 1 <1> -0.0689 61 C61 10.3201 7.6941 2.3237 C.ar 1 <1> -0.0673 62 C62 10.2244 7.4327 3.6958 C.ar 1 <1> -0.0419 63 H63 9.1988 6.7985 6.4098 H 1 <1> 0.1869 64 H64 6.6500 6.4240 6.5064 H 1 <1> 0.0718 65 H65 4.6199 6.9659 4.8602 H 1 <1> 0.0335 66 H66 5.0340 7.3223 3.1438 H 1 <1> 0.0335 67 H67 5.6038 4.9184 2.8005 H 1 <1> 0.0673 68 H68 4.6616 4.4859 5.6338 H 1 <1> 0.1862 69 H69 8.2240 0.0619 6.9180 H 1 <1> 0.0255 70 H70 7.6188 1.4605 7.8590 H 1 <1> 0.0255 71 H71 6.4603 0.2875 7.1331 H 1 <1> 0.0255 72 H72 7.9274 -0.0264 4.4611 H 1 <1> 0.0255 73 H73 6.1612 0.1985 4.6557 H 1 <1> 0.0255 74 H74 7.1041 1.3072 3.5942 H 1 <1> 0.0255 75 H75 9.5200 1.5860 5.4588 H 1 <1> 0.0255 76 H76 8.7101 2.9331 4.6003 H 1 <1> 0.0255 77 H77 8.9258 2.9974 6.3875 H 1 <1> 0.0255 78 H78 3.9438 4.2693 1.4124 H 1 <1> 0.1797 79 H79 1.1590 4.2874 2.3097 H 1 <1> 0.0664 80 H80 2.0225 6.8024 1.7455 H 1 <1> 0.0293 81 H81 1.6408 6.2552 0.0722 H 1 <1> 0.0293 82 H82 -0.2972 5.9380 2.4175 H 1 <1> 0.0267 83 H83 -0.2879 7.3713 1.3265 H 1 <1> 0.0267 84 H84 -0.5573 5.8113 -0.6337 H 1 <1> 0.0284 85 H85 -0.7188 4.4445 0.5285 H 1 <1> 0.0284 86 H86 -2.6872 5.5113 1.5506 H 1 <1> 0.0507 87 H87 -2.5037 6.9364 0.4641 H 1 <1> 0.0507 88 H88 -2.6674 4.5897 -1.1514 H 1 <1> 0.1749 89 H89 -4.6977 4.1049 -2.1260 H 1 <1> 0.1968 90 H90 -6.5080 6.5458 -2.7890 H 1 <1> 0.0637 91 H91 -8.9775 6.8050 -2.8583 H 1 <1> 0.0636 92 H92 -9.4081 3.3978 -0.2667 H 1 <1> 0.0636 93 H93 -6.9385 3.1386 -0.1973 H 1 <1> 0.0637 94 H94 -12.3502 6.3078 -2.3113 H 1 <1> 0.0489 95 H95 -10.8885 7.2954 -2.0016 H 1 <1> 0.0489 96 H96 -10.9618 6.2116 -3.4386 H 1 <1> 0.0489 97 H97 3.1490 1.7946 -0.7030 H 1 <1> 0.0668 98 H98 0.2423 1.2866 -1.5672 H 1 <1> 0.0337 99 H99 1.3607 2.5193 -2.2560 H 1 <1> 0.0337 100 H100 4.0881 0.0622 0.4321 H 1 <1> 0.1797 101 H101 2.5278 -1.8580 1.9059 H 1 <1> 0.0667 102 H102 5.3144 -2.1420 0.6370 H 1 <1> 0.0342 103 H103 4.9680 -1.5005 2.2842 H 1 <1> 0.0342 104 H104 4.0853 -2.9852 4.0403 H 1 <1> 0.0620 105 H105 4.0729 -5.3008 4.9393 H 1 <1> 0.0618 106 H106 4.6006 -7.2153 3.4471 H 1 <1> 0.0618 107 H107 5.1407 -6.8142 1.0559 H 1 <1> 0.0618 108 H108 5.1531 -4.4985 0.1569 H 1 <1> 0.0620 109 H109 1.3278 -4.1254 -0.5188 H 1 <1> 0.1751 110 H110 1.1209 -3.3824 1.0321 H 1 <1> 0.1751 111 H111 0.3806 2.8061 2.2030 H 1 <1> 0.0481 112 H112 -0.1392 1.3898 1.2378 H 1 <1> 0.0481 113 H113 1.3571 1.3051 2.2372 H 1 <1> 0.0481 114 H114 7.0329 7.3858 1.4827 H 1 <1> 0.0581 115 H115 9.2436 7.8796 0.4637 H 1 <1> 0.0575 116 H116 11.2849 7.9096 1.8789 H 1 <1> 0.0576 117 H117 11.1151 7.4458 4.3134 H 1 <1> 0.0599 @BOND 1 1 2 1 2 2 3 ar 3 3 4 1 4 4 5 2 5 5 1 1 6 4 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 11 12 1 13 12 13 1 14 12 14 1 15 12 15 1 16 7 16 1 17 16 17 2 18 16 18 1 19 18 19 1 20 19 20 1 21 20 21 1 22 21 22 1 23 22 23 1 24 23 24 1 25 24 25 1 26 25 26 2 27 25 27 1 28 27 28 1 29 28 29 ar 30 29 30 ar 31 30 31 ar 32 31 32 ar 33 32 33 ar 34 33 28 ar 35 31 34 1 36 34 35 1 37 19 36 1 38 36 37 2 39 36 38 1 40 38 39 1 41 39 40 1 42 40 41 1 43 41 42 1 44 41 43 1 45 39 44 1 46 44 45 2 47 44 46 1 48 46 47 1 49 47 48 1 50 48 49 1 51 49 50 ar 52 50 51 ar 53 51 52 ar 54 52 53 ar 55 53 54 ar 56 54 49 ar 57 47 55 1 58 55 56 2 59 55 57 1 60 38 58 1 61 3 59 ar 62 59 60 ar 63 60 61 ar 64 61 62 ar 65 62 2 ar 66 1 63 1 67 5 64 1 68 6 65 1 69 6 66 1 70 7 67 1 71 8 68 1 72 13 69 1 73 13 70 1 74 13 71 1 75 14 72 1 76 14 73 1 77 14 74 1 78 15 75 1 79 15 76 1 80 15 77 1 81 18 78 1 82 19 79 1 83 20 80 1 84 20 81 1 85 21 82 1 86 21 83 1 87 22 84 1 88 22 85 1 89 23 86 1 90 23 87 1 91 24 88 1 92 27 89 1 93 29 90 1 94 30 91 1 95 32 92 1 96 33 93 1 97 35 94 1 98 35 95 1 99 35 96 1 100 39 97 1 101 40 98 1 102 40 99 1 103 46 100 1 104 47 101 1 105 48 102 1 106 48 103 1 107 50 104 1 108 51 105 1 109 52 106 1 110 53 107 1 111 54 108 1 112 57 109 1 113 57 110 1 114 58 111 1 115 58 112 1 116 58 113 1 117 59 114 1 118 60 115 1 119 61 116 1 120 62 117 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 28 30 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:45 2004 @MOLECULE 28 30 1 51 53 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -4.1487 1.4017 -1.4234 N.4 1 <1> 0.2353 2 C2 -2.9129 1.2357 -0.6449 C.3 1 <1> -0.0215 3 C3 -2.1636 -0.0019 -1.1366 C.3 1 <1> 0.0704 4 C4 -1.1349 -0.4089 -0.1088 C.2 1 <1> 0.2167 5 O5 -1.0373 0.2177 0.9452 O.2 1 <1> -0.3307 6 N6 -0.3344 -1.4448 -0.3432 N.am 1 <1> -0.2542 7 C7 0.6094 -1.8445 0.6324 C.ar 1 <1> 0.0811 8 C8 1.8870 -1.2722 0.6461 C.ar 1 <1> 0.0783 9 C9 2.8209 -1.6676 1.6112 C.ar 1 <1> 0.0763 10 C10 2.4771 -2.6353 2.5627 C.ar 1 <1> 0.0768 11 C11 1.1995 -3.2076 2.5490 C.ar 1 <1> -0.0279 12 C12 0.2657 -2.8122 1.5838 C.ar 1 <1> -0.0257 13 O13 3.3910 -3.0223 3.5072 O.3 1 <1> -0.3754 14 C14 4.1762 -1.0738 1.6414 C.2 1 <1> 0.1854 15 C15 4.5348 -0.0512 0.6335 C.ar 1 <1> 0.0807 16 C16 3.5967 0.3401 -0.3292 C.ar 1 <1> 0.0566 17 C17 3.9345 1.3074 -1.2833 C.ar 1 <1> -0.0354 18 C18 5.2106 1.8833 -1.2747 C.ar 1 <1> -0.0471 19 C19 6.1487 1.4920 -0.3120 C.ar 1 <1> -0.0228 20 C20 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H42 -4.9681 2.7250 0.0067 H 1 <1> 0.0812 43 H43 -4.1214 3.5146 -1.3734 H 1 <1> 0.0812 44 H44 -6.5704 3.7768 -1.5503 H 1 <1> 0.0281 45 H45 -5.9351 2.7881 -2.9019 H 1 <1> 0.0281 46 H46 -6.7819 1.9985 -1.5219 H 1 <1> 0.0281 47 H47 -3.5016 0.3785 -3.1559 H 1 <1> 0.0812 48 H48 -4.7160 1.6781 -3.4406 H 1 <1> 0.0812 49 H49 -2.4718 2.3570 -4.2158 H 1 <1> 0.0281 50 H50 -3.0186 3.3915 -2.8598 H 1 <1> 0.0281 51 H51 -1.8042 2.0918 -2.5751 H 1 <1> 0.0281 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 11 ar 11 11 12 ar 12 12 7 ar 13 10 13 1 14 9 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 20 15 ar 22 20 21 1 23 16 22 1 24 22 8 1 25 22 23 2 26 14 24 2 27 1 25 1 28 25 26 1 29 1 27 1 30 27 28 1 31 1 29 1 32 2 30 1 33 2 31 1 34 3 32 1 35 3 33 1 36 6 34 1 37 11 35 1 38 12 36 1 39 13 37 1 40 17 38 1 41 18 39 1 42 19 40 1 43 21 41 1 44 25 42 1 45 25 43 1 46 26 44 1 47 26 45 1 48 26 46 1 49 27 47 1 50 27 48 1 51 28 49 1 52 28 50 1 53 28 51 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 59 62 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:45 2004 @MOLECULE 59 62 1 106 109 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.2903 -0.1034 0.3789 N.am 1 <1> -0.2916 2 C2 0.0424 0.3047 -0.2822 C.3 1 <1> 0.0696 3 C3 -0.3461 -0.7406 -1.3268 C.3 1 <1> 0.1004 4 O4 -1.1454 -0.1266 -2.3412 O.3 1 <1> -0.3873 5 C5 -1.1439 -1.8583 -0.6567 C.3 1 <1> 0.0696 6 N6 -2.5560 -1.4617 -0.5589 N.am 1 <1> -0.2916 7 C7 -3.4418 -2.2865 -0.0076 C.2 1 <1> 0.2194 8 O8 -3.4091 -3.4880 -0.2691 O.2 1 <1> -0.3360 9 C9 -4.4876 -1.7480 0.9391 C.3 1 <1> 0.1216 10 N10 -5.6712 -1.3290 0.1748 N.am 1 <1> -0.2571 11 C11 -6.0570 -0.0562 0.1911 C.2 1 <1> 0.3351 12 O12 -5.4079 0.7700 0.8110 O.2 1 <1> -0.2946 13 O13 -7.1669 0.3213 -0.4783 O.3 1 <1> -0.2989 14 C14 -7.5183 1.7074 -0.4678 C.3 1 <1> 0.0773 15 C15 -8.8079 1.9055 -1.2280 C.ar 1 <1> -0.0237 16 C16 -8.7791 2.1228 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C37 1.4423 3.6128 0.0813 C.ar 1 <1> -0.0585 38 C38 2.2807 0.7716 0.5282 C.2 1 <1> 0.2194 39 O39 2.6544 1.4469 -0.4296 O.2 1 <1> -0.3360 40 C40 2.9465 0.9362 1.8735 C.3 1 <1> 0.1216 41 N41 4.0020 1.9548 1.7766 N.am 1 <1> -0.2571 42 C42 5.2687 1.6242 2.0109 C.2 1 <1> 0.3351 43 O43 5.5594 0.4681 2.2708 O.2 1 <1> -0.2946 44 O44 6.2329 2.5678 1.9611 O.3 1 <1> -0.2989 45 C45 7.5856 2.1574 2.1773 C.3 1 <1> 0.0773 46 C46 8.4917 3.3644 2.1280 C.ar 1 <1> -0.0237 47 C47 9.0215 3.7926 0.9049 C.ar 1 <1> -0.0566 48 C48 9.8615 4.9116 0.8592 C.ar 1 <1> -0.0614 49 C49 10.1719 5.6024 2.0367 C.ar 1 <1> -0.0617 50 C50 9.6421 5.1743 3.2599 C.ar 1 <1> -0.0614 51 C51 8.8021 4.0552 3.3055 C.ar 1 <1> -0.0566 52 C52 1.9083 1.3750 2.9052 C.3 1 <1> -0.0138 53 C53 2.5934 1.6078 4.2489 C.3 1 <1> -0.0600 54 C54 0.8493 0.2867 3.0559 C.3 1 <1> -0.0600 55 H55 -0.7499 0.3888 0.4588 H 1 <1> 0.0580 56 H56 0.5535 -1.1562 -1.7759 H 1 <1> 0.0639 57 H57 -0.7480 -2.0388 0.3405 H 1 <1> 0.0580 58 H58 -4.0832 -0.8941 1.4786 H 1 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0.0620 81 H81 3.2380 -3.1088 -3.4000 H 1 <1> 0.0618 82 H82 4.1317 -4.6867 -1.7026 H 1 <1> 0.0618 83 H83 2.6485 -5.5499 0.0934 H 1 <1> 0.0618 84 H84 0.2717 -4.8352 0.1919 H 1 <1> 0.0620 85 H85 1.1760 1.6406 -1.5530 H 1 <1> 0.0336 86 H86 -0.6087 1.8751 -1.6217 H 1 <1> 0.0336 87 H87 -1.4983 2.1935 1.0541 H 1 <1> 0.0620 88 H88 -1.3304 3.9751 2.7768 H 1 <1> 0.0618 89 H89 0.6106 5.5251 2.7756 H 1 <1> 0.0618 90 H90 2.3840 5.2934 1.0517 H 1 <1> 0.0618 91 H91 2.2162 3.5116 -0.6710 H 1 <1> 0.0620 92 H92 3.7676 2.8963 1.5345 H 1 <1> 0.1862 93 H93 7.6781 1.6829 3.1654 H 1 <1> 0.0587 94 H94 7.8911 1.4506 1.3918 H 1 <1> 0.0587 95 H95 8.7813 3.2577 -0.0068 H 1 <1> 0.0621 96 H96 10.2716 5.2432 -0.0879 H 1 <1> 0.0618 97 H97 10.8225 6.4688 2.0013 H 1 <1> 0.0618 98 H98 9.8823 5.7093 4.1716 H 1 <1> 0.0618 99 H99 8.3920 3.7236 4.2526 H 1 <1> 0.0621 100 H100 1.4177 2.3009 2.5707 H 1 <1> 0.0324 101 H101 1.8396 1.9231 4.9853 H 1 <1> 0.0233 102 H102 3.0653 0.6767 4.5957 H 1 <1> 0.0233 103 H103 3.3516 2.3987 4.1513 H 1 <1> 0.0233 104 H104 0.3608 0.1253 2.0836 H 1 <1> 0.0233 105 H105 1.3205 -0.6528 3.3803 H 1 <1> 0.0233 106 H106 0.0919 0.5994 3.7897 H 1 <1> 0.0233 @BOND 1 2 1 1 2 2 55 1 3 2 3 1 4 3 56 1 5 3 4 1 6 3 5 1 7 5 57 1 8 5 6 1 9 6 7 1 10 7 8 2 11 7 9 1 12 9 58 1 13 9 10 1 14 10 11 1 15 11 12 2 16 11 13 1 17 13 14 1 18 14 15 1 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 15 ar 25 9 21 1 26 21 22 1 27 21 23 1 28 5 24 1 29 24 25 1 30 25 26 ar 31 26 27 ar 32 27 28 ar 33 28 29 ar 34 29 30 ar 35 30 25 ar 36 2 31 1 37 31 32 1 38 32 33 ar 39 33 34 ar 40 34 35 ar 41 35 36 ar 42 36 37 ar 43 37 32 ar 44 1 38 1 45 38 39 2 46 38 40 1 47 40 59 1 48 40 41 1 49 41 42 1 50 42 43 2 51 42 44 1 52 44 45 1 53 45 46 1 54 46 47 ar 55 47 48 ar 56 48 49 ar 57 49 50 ar 58 50 51 ar 59 51 46 ar 60 40 52 1 61 52 53 1 62 52 54 1 63 1 60 1 64 4 61 1 65 6 62 1 66 10 63 1 67 14 64 1 68 14 65 1 69 16 66 1 70 17 67 1 71 18 68 1 72 19 69 1 73 20 70 1 74 21 71 1 75 22 72 1 76 22 73 1 77 22 74 1 78 23 75 1 79 23 76 1 80 23 77 1 81 24 78 1 82 24 79 1 83 26 80 1 84 27 81 1 85 28 82 1 86 29 83 1 87 30 84 1 88 31 85 1 89 31 86 1 90 33 87 1 91 34 88 1 92 35 89 1 93 36 90 1 94 37 91 1 95 41 92 1 96 45 93 1 97 45 94 1 98 47 95 1 99 48 96 1 100 49 97 1 101 50 98 1 102 51 99 1 103 52 100 1 104 53 101 1 105 53 102 1 106 53 103 1 107 54 104 1 108 54 105 1 109 54 106 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 13 12 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:46 2004 @MOLECULE 13 12 1 27 26 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.5182 -0.9520 -0.6552 N.4 1 <1> 0.2414 2 C2 2.5584 0.0856 -0.6067 C.3 1 <1> 0.0386 3 C3 2.1757 1.2344 -1.5386 C.3 1 <1> 0.0909 4 O4 1.2487 2.0978 -0.8753 O.3 1 <1> -0.3892 5 C5 3.8771 -0.5028 -1.0482 C.2 1 <1> 0.0931 6 O6 3.9974 -0.9526 -2.1758 O.co2 1 <1> -0.5406 7 O7 4.8998 -0.5303 -0.2140 O.co2 1 <1> -0.5406 8 C8 0.2689 -0.4201 -0.0920 C.3 1 <1> 0.0457 9 C9 -0.6672 -1.5620 0.2237 C.2 1 <1> 0.2385 10 O10 -0.3085 -2.7226 0.0307 O.2 1 <1> -0.3327 11 N11 -1.8796 -1.3129 0.7105 N.am 1 <1> -0.2951 12 C12 -2.7951 -2.4241 1.0073 C.3 1 <1> 0.0235 13 C13 -4.1241 -1.8678 1.5101 C.3 1 <1> -0.0454 14 H14 1.3541 -1.2271 -1.6109 H 1 <1> 0.2026 15 H15 1.8067 -1.7508 -0.1124 H 1 <1> 0.2026 16 H16 2.6654 0.4593 0.4223 H 1 <1> 0.0920 17 H17 3.0725 1.8127 -1.8055 H 1 <1> 0.0616 18 H18 1.7025 0.8353 -2.4478 H 1 <1> 0.0616 19 H19 1.0155 2.8091 -1.4603 H 1 <1> 0.2097 20 H20 0.4829 0.1316 0.8353 H 1 <1> 0.0930 21 H21 -0.2153 0.2459 -0.8214 H 1 <1> 0.0930 22 H22 -2.1684 -0.3697 0.8746 H 1 <1> 0.1789 23 H23 -2.9772 -3.0112 0.0951 H 1 <1> 0.0511 24 H24 -2.3607 -3.0673 1.7867 H 1 <1> 0.0511 25 H25 -4.8028 -2.7052 1.7297 H 1 <1> 0.0249 26 H26 -3.9634 -1.2864 2.4299 H 1 <1> 0.0249 27 H27 -4.5799 -1.2303 0.7383 H 1 <1> 0.0249 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 2 5 1 5 5 6 1 6 5 7 1 7 1 8 1 8 8 9 1 9 9 10 2 10 9 11 1 11 11 12 1 12 12 13 1 13 1 14 1 14 1 15 1 15 2 16 1 16 3 17 1 17 3 18 1 18 4 19 1 19 8 20 1 20 8 21 1 21 11 22 1 22 12 23 1 23 12 24 1 24 13 25 1 25 13 26 1 26 13 27 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 35 39 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:46 2004 @MOLECULE 35 39 1 60 64 1 0 0 SMALL GASTEIGER @ATOM 1 F1 0.0757 -3.0268 3.6521 F 1 <1> -0.2304 2 C2 1.1538 -2.6400 2.9376 C.ar 1 <1> 0.1339 3 C3 1.0858 -1.4981 2.1304 C.ar 1 <1> 0.1026 4 C4 2.2038 -1.0970 1.3894 C.ar 1 <1> 0.1126 5 C5 3.3899 -1.8378 1.4556 C.ar 1 <1> 0.1037 6 C6 3.4580 -2.9796 2.2628 C.ar 1 <1> 0.0597 7 C7 2.3399 -3.3807 3.0038 C.ar 1 <1> -0.0134 8 C8 4.7355 -3.7261 2.2964 C.2 1 <1> 0.1754 9 C9 5.8578 -3.2184 1.4759 C.2 1 <1> 0.0633 10 C10 5.6916 -2.1140 0.7354 C.2 1 <1> 0.0359 11 N11 4.5174 -1.4286 0.7049 N.pl3 1 <1> -0.2481 12 C12 4.4289 -0.2717 -0.1051 C.ar 1 <1> 0.0894 13 C13 3.2324 0.4535 -0.1557 C.ar 1 <1> 0.0858 14 C14 3.1413 1.5986 -0.9560 C.ar 1 <1> -0.0352 15 C15 4.2467 2.0185 -1.7056 C.ar 1 <1> -0.0601 16 C16 5.4431 1.2933 -1.6550 C.ar 1 <1> -0.0596 17 C17 5.5342 0.1482 -0.8547 C.ar 1 <1> -0.0309 18 O18 2.1297 0.0401 0.5882 O.3 1 <1> -0.3357 19 C19 7.1571 -3.9270 1.4732 C.2 1 <1> 0.0830 20 O20 7.2945 -4.9516 2.1212 O.co2 1 <1> -0.5387 21 O21 8.1673 -3.4505 0.7698 O.co2 1 <1> -0.5387 22 O22 4.8608 -4.7374 2.9853 O.2 1 <1> -0.3395 23 N23 -0.1131 -0.7494 2.0635 N.pl3 1 <1> -0.3093 24 C24 -0.4715 0.4041 2.9013 C.3 1 <1> 0.0265 25 C25 -1.7395 1.0610 2.3250 C.3 1 <1> -0.0092 26 C26 -2.4242 -0.1019 1.5829 C.3 1 <1> 0.0586 27 C27 -1.2363 -0.9776 1.1431 C.3 1 <1> 0.0468 28 N28 -3.2183 0.3660 0.4378 N.am 1 <1> -0.2899 29 C29 -4.5251 0.1228 0.3909 C.2 1 <1> 0.2418 30 O30 -5.0707 -0.4859 1.3099 O.2 1 <1> -0.3324 31 C31 -5.3388 0.5939 -0.7906 C.3 1 <1> 0.0541 32 N32 -5.2589 2.0585 -0.8879 N.4 1 <1> 0.2283 33 C33 -6.7963 0.1745 -0.6049 C.3 1 <1> -0.0001 34 C34 -7.5402 0.3164 -1.9321 C.3 1 <1> -0.0502 35 C35 -8.9159 -0.3338 -1.8162 C.3 1 <1> -0.0651 36 H36 2.3926 -4.2648 3.6288 H 1 <1> 0.0643 37 H37 6.5264 -1.7525 0.1368 H 1 <1> 0.0790 38 H38 2.2149 2.1601 -0.9953 H 1 <1> 0.0637 39 H39 4.1762 2.9052 -2.3252 H 1 <1> 0.0616 40 H40 6.2989 1.6184 -2.2355 H 1 <1> 0.0616 41 H41 6.4606 -0.4133 -0.8155 H 1 <1> 0.0642 42 H42 -0.6748 0.0728 3.9303 H 1 <1> 0.0510 43 H43 0.3466 1.1393 2.8987 H 1 <1> 0.0510 44 H44 -2.3911 1.4448 3.1238 H 1 <1> 0.0307 45 H45 -1.4888 1.8707 1.6239 H 1 <1> 0.0307 46 H46 -3.0939 -0.6574 2.2559 H 1 <1> 0.0570 47 H47 -1.5191 -2.0400 1.1782 H 1 <1> 0.0532 48 H48 -0.9259 -0.7056 0.1235 H 1 <1> 0.0532 49 H49 -2.7760 0.8672 -0.3060 H 1 <1> 0.1792 50 H50 -4.9549 0.1367 -1.7145 H 1 <1> 0.0966 51 H51 -5.8041 2.3651 -1.6783 H 1 <1> 0.2003 52 H52 -5.6296 2.4794 -0.0504 H 1 <1> 0.2003 53 H53 -4.3008 2.3425 -1.0201 H 1 <1> 0.2003 54 H54 -6.8439 -0.8755 -0.2806 H 1 <1> 0.0326 55 H55 -7.2778 0.8205 0.1439 H 1 <1> 0.0326 56 H56 -7.6691 1.3813 -2.1754 H 1 <1> 0.0265 57 H57 -6.9755 -0.1853 -2.7317 H 1 <1> 0.0265 58 H58 -9.4443 -0.2273 -2.7751 H 1 <1> 0.0230 59 H59 -8.8069 -1.4035 -1.5843 H 1 <1> 0.0230 60 H60 -9.5005 0.1632 -1.0280 H 1 <1> 0.0230 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 12 ar 20 13 18 1 21 18 4 1 22 9 19 1 23 19 20 1 24 19 21 1 25 8 22 2 26 3 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 23 1 32 26 28 1 33 28 29 1 34 29 30 2 35 29 31 1 36 31 32 1 37 31 33 1 38 33 34 1 39 34 35 1 40 7 36 1 41 10 37 1 42 14 38 1 43 15 39 1 44 16 40 1 45 17 41 1 46 24 42 1 47 24 43 1 48 25 44 1 49 25 45 1 50 26 46 1 51 27 47 1 52 27 48 1 53 28 49 1 54 31 50 1 55 32 51 1 56 32 52 1 57 32 53 1 58 33 54 1 59 33 55 1 60 34 56 1 61 34 57 1 62 35 58 1 63 35 59 1 64 35 60 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 23 25 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:46 2004 @MOLECULE 23 25 1 48 50 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.1404 -0.8297 1.3161 N.4 1 <1> 0.2338 2 C2 1.3423 -1.0361 0.4954 C.3 1 <1> -0.0247 3 C3 2.2196 0.2136 0.5536 C.3 1 <1> 0.0268 4 C4 1.3363 1.4627 0.7309 C.3 1 <1> -0.0406 5 C5 2.1670 2.7415 0.5164 C.3 1 <1> -0.0479 6 C6 2.7381 2.7795 -0.9132 C.3 1 <1> -0.0250 7 C7 3.3488 1.4697 -1.3508 C.ar 1 <1> -0.0347 8 C8 3.1070 0.2724 -0.6666 C.ar 1 <1> -0.0290 9 C9 3.6955 -0.9181 -1.1097 C.ar 1 <1> -0.0488 10 C10 4.5258 -0.9114 -2.2369 C.ar 1 <1> -0.0282 11 C11 4.7675 0.2859 -2.9211 C.ar 1 <1> 0.0652 12 C12 4.1790 1.4764 -2.4781 C.ar 1 <1> -0.0250 13 O13 5.5800 0.2925 -4.0242 O.3 1 <1> -0.3750 14 C14 -1.0276 -1.3951 0.6253 C.3 1 <1> -0.0281 15 C15 -2.2863 -1.1244 1.4482 C.3 1 <1> 0.0127 16 C16 -3.5015 -1.5712 0.6711 C.ar 1 <1> -0.0423 17 C17 -4.1310 -0.6869 -0.2131 C.ar 1 <1> -0.0584 18 C18 -5.2576 -1.1012 -0.9336 C.ar 1 <1> -0.0615 19 C19 -5.7547 -2.3997 -0.7699 C.ar 1 <1> -0.0617 20 C20 -5.1251 -3.2840 0.1143 C.ar 1 <1> -0.0615 21 C21 -3.9985 -2.8697 0.8348 C.ar 1 <1> -0.0584 22 C22 0.3128 -1.4977 2.6141 C.3 1 <1> -0.0431 23 H23 2.8269 0.0627 1.4437 H 1 <1> 0.0406 24 H24 -0.0001 0.1556 1.4755 H 1 <1> 0.2031 25 H25 1.9154 -1.8917 0.8819 H 1 <1> 0.0821 26 H26 1.0532 -1.2197 -0.5499 H 1 <1> 0.0821 27 H27 0.5203 1.4453 -0.0065 H 1 <1> 0.0273 28 H28 0.9211 1.4795 1.7494 H 1 <1> 0.0273 29 H29 1.5282 3.6249 0.6632 H 1 <1> 0.0269 30 H30 3.0040 2.7612 1.2298 H 1 <1> 0.0269 31 H31 1.9261 3.0243 -1.6137 H 1 <1> 0.0319 32 H32 3.5211 3.5504 -0.9625 H 1 <1> 0.0319 33 H33 3.5083 -1.8451 -0.5800 H 1 <1> 0.0659 34 H34 4.9815 -1.8332 -2.5799 H 1 <1> 0.0678 35 H35 4.3661 2.4034 -3.0079 H 1 <1> 0.0681 36 H36 5.8919 -0.5905 -4.1839 H 1 <1> 0.1944 37 H37 -1.1403 -0.9250 -0.3627 H 1 <1> 0.0817 38 H38 -0.9036 -2.4821 0.5115 H 1 <1> 0.0817 39 H39 -2.2420 -1.6855 2.3932 H 1 <1> 0.0365 40 H40 -2.3722 -0.0475 1.6551 H 1 <1> 0.0365 41 H41 -3.7461 0.3185 -0.3398 H 1 <1> 0.0620 42 H42 -5.7450 -0.4166 -1.6182 H 1 <1> 0.0618 43 H43 -6.6271 -2.7204 -1.3277 H 1 <1> 0.0618 44 H44 -5.5099 -4.2894 0.2410 H 1 <1> 0.0618 45 H45 -3.5110 -3.5543 1.5194 H 1 <1> 0.0620 46 H46 1.1882 -1.0690 3.1240 H 1 <1> 0.0777 47 H47 -0.5786 -1.3394 3.2388 H 1 <1> 0.0777 48 H48 0.4783 -2.5746 2.4627 H 1 <1> 0.0777 @BOND 1 1 2 1 2 2 3 1 3 3 23 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 ar 9 8 3 1 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 7 ar 15 11 13 1 16 1 14 1 17 14 15 1 18 15 16 1 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 16 ar 25 1 22 1 26 1 24 1 27 2 25 1 28 2 26 1 29 4 27 1 30 4 28 1 31 5 29 1 32 5 30 1 33 6 31 1 34 6 32 1 35 9 33 1 36 10 34 1 37 12 35 1 38 13 36 1 39 14 37 1 40 14 38 1 41 15 39 1 42 15 40 1 43 17 41 1 44 18 42 1 45 19 43 1 46 20 44 1 47 21 45 1 48 22 46 1 49 22 47 1 50 22 48 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 24 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:46 2004 @MOLECULE 22 24 1 34 36 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.5295 1.3640 0.7392 N.pl3 1 <1> -0.2452 2 C2 0.6474 1.1727 -0.0226 C.ar 1 <1> 0.1686 3 N3 1.0691 0.2317 -0.8783 N.ar 1 <1> -0.2133 4 C4 2.2707 0.3232 -1.4644 C.ar 1 <1> 0.2036 5 N5 3.0865 1.3563 -1.2138 N.ar 1 <1> -0.2152 6 C6 2.7247 2.3308 -0.3681 C.ar 1 <1> 0.1671 7 C7 1.4757 2.2652 0.2610 C.ar 1 <1> 0.1325 8 N8 0.7842 3.0722 1.1724 N.2 1 <1> -0.2737 9 C9 -0.3867 2.5229 1.4364 C.2 1 <1> 0.0863 10 O10 3.5690 3.3811 -0.1214 O.3 1 <1> -0.3547 11 N11 2.6812 -0.6788 -2.3548 N.pl3 1 <1> -0.3025 12 C12 -1.6966 0.4708 0.7713 C.3 1 <1> 0.0588 13 C13 -2.2942 0.1477 -0.6108 C.3 1 <1> 0.0126 14 C14 -2.1730 -1.3558 -0.3006 C.3 1 <1> -0.0083 15 C15 -1.3577 -1.0193 0.9619 C.3 1 <1> -0.0217 16 C16 -1.4125 -2.1624 -1.3521 C.3 1 <1> 0.0475 17 O17 -2.2944 -3.1149 -1.9520 O.3 1 <1> -0.3947 18 C18 -3.7258 0.6411 -0.8153 C.3 1 <1> 0.0497 19 O19 -3.8778 1.1217 -2.1535 O.3 1 <1> -0.3946 20 H20 -2.4093 0.8684 1.4908 H 1 <1> 0.0591 21 H21 -1.6945 0.4857 -1.4533 H 1 <1> 0.0351 22 H22 -3.1199 -1.8559 -0.1078 H 1 <1> 0.0328 23 H23 -1.1309 2.9378 2.1146 H 1 <1> 0.1022 24 H24 3.1550 3.9722 0.4964 H 1 <1> 0.2004 25 H25 2.0610 -1.4767 -2.5537 H 1 <1> 0.1830 26 H26 3.6030 -0.6171 -2.8101 H 1 <1> 0.1830 27 H27 -1.7607 -1.4473 1.8916 H 1 <1> 0.0293 28 H28 -0.2831 -1.2404 0.8822 H 1 <1> 0.0293 29 H29 -1.0303 -1.4895 -2.1338 H 1 <1> 0.0560 30 H30 -0.5776 -2.6994 -0.8783 H 1 <1> 0.0560 31 H31 -1.8151 -3.6123 -2.6042 H 1 <1> 0.2094 32 H32 -4.4323 -0.1859 -0.6517 H 1 <1> 0.0561 33 H33 -3.9409 1.4621 -0.1156 H 1 <1> 0.0561 34 H34 -4.7696 1.4266 -2.2732 H 1 <1> 0.2094 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 1 9 8 9 2 10 9 1 1 11 6 10 1 12 4 11 1 13 1 12 1 14 12 20 1 15 12 13 1 16 13 21 1 17 13 14 1 18 14 22 1 19 14 15 1 20 15 12 1 21 14 16 1 22 16 17 1 23 13 18 1 24 18 19 1 25 9 23 1 26 10 24 1 27 11 25 1 28 11 26 1 29 15 27 1 30 15 28 1 31 16 29 1 32 16 30 1 33 17 31 1 34 18 32 1 35 18 33 1 36 19 34 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 52 55 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:46 2004 @MOLECULE 52 55 1 101 104 1 0 0 SMALL GASTEIGER @ATOM 1 S1 4.0221 3.9291 1.4384 S.o2 1 <1> 0.0197 2 O2 3.4991 3.7656 2.7592 O.2 1 <1> -0.2042 3 O3 3.6864 5.2308 0.9506 O.2 1 <1> -0.2042 4 N4 5.7626 3.7505 1.4739 N.am 1 <1> -0.2038 5 C5 6.2966 4.3932 2.6833 C.3 1 <1> 0.0900 6 C6 7.8347 4.3428 2.7237 C.3 1 <1> -0.0103 7 N7 8.4084 4.9288 1.5038 N.4 1 <1> 0.2301 8 C8 7.8793 4.2893 0.2905 C.3 1 <1> -0.0103 9 C9 6.3405 4.3381 0.2566 C.3 1 <1> 0.0900 10 C10 3.3089 2.6734 0.3473 C.3 1 <1> 0.0994 11 C11 1.7852 2.7861 0.3687 C.3 1 <1> 0.0639 12 C12 1.1907 1.8547 -0.6867 C.3 1 <1> -0.0135 13 C13 1.5195 2.3795 -2.0638 C.ar 1 <1> -0.0464 14 C14 0.9032 3.5452 -2.5342 C.ar 1 <1> -0.0585 15 C15 1.2081 4.0318 -3.8111 C.ar 1 <1> -0.0615 16 C16 2.1293 3.3527 -4.6175 C.ar 1 <1> -0.0617 17 C17 2.7455 2.1869 -4.1470 C.ar 1 <1> -0.0615 18 C18 2.4406 1.7004 -2.8702 C.ar 1 <1> -0.0585 19 C19 1.2707 2.3942 1.7332 C.2 1 <1> 0.1992 20 O20 1.6623 1.3556 2.2632 O.2 1 <1> -0.3382 21 N21 0.3939 3.1719 2.3619 N.am 1 <1> -0.2859 22 C22 -0.0688 2.8165 3.7112 C.3 1 <1> 0.1219 23 C23 -0.6058 4.0644 4.4106 C.3 1 <1> 0.0264 24 C24 0.4906 5.0980 4.5081 C.2 1 <1> 0.0447 25 N25 1.7305 4.7931 5.0823 N.2 1 <1> -0.2726 26 C26 2.6318 5.7566 5.1266 C.2 1 <1> 0.0506 27 S27 1.8514 7.1608 4.3835 S.3 1 <1> -0.0829 28 C28 0.3168 6.3447 4.0486 C.2 1 <1> 0.0053 29 C29 -1.1660 1.7839 3.6113 C.2 1 <1> 0.2191 30 O30 -1.9614 1.8205 2.6739 O.2 1 <1> -0.3360 31 N31 -1.2723 0.8349 4.5370 N.am 1 <1> -0.2919 32 C32 -2.3337 -0.1769 4.4339 C.3 1 <1> 0.0662 33 C33 -3.4772 0.1864 5.3800 C.3 1 <1> 0.1033 34 O34 -3.4500 1.5917 5.6432 O.3 1 <1> -0.3870 35 C35 -4.8108 -0.1850 4.7332 C.3 1 <1> 0.0834 36 O36 -4.8372 -1.5900 4.4683 O.3 1 <1> -0.3892 37 C37 -5.9543 0.1763 5.6802 C.3 1 <1> -0.0220 38 C38 -7.2472 0.3330 4.8811 C.3 1 <1> -0.0443 39 C39 -8.3451 0.8759 5.7914 C.3 1 <1> -0.0626 40 C40 -7.6706 -1.0244 4.3273 C.3 1 <1> -0.0626 41 C41 -1.7717 -1.5454 4.8159 C.3 1 <1> -0.0250 42 C42 -0.7807 -2.0054 3.7477 C.3 1 <1> -0.0389 43 C43 0.1599 -3.0767 4.3302 C.3 1 <1> -0.0501 44 C44 1.1256 -3.6200 3.2606 C.3 1 <1> -0.0528 45 C45 0.3643 -4.1477 2.0304 C.3 1 <1> -0.0530 46 C46 -0.5763 -3.0764 1.4479 C.3 1 <1> -0.0528 47 C47 -1.5420 -2.5331 2.5174 C.3 1 <1> -0.0501 48 H48 1.4943 3.8119 0.1523 H 1 <1> 0.0432 49 H49 0.7618 2.4090 4.2838 H 1 <1> 0.0670 50 H50 -2.7052 -0.2098 3.4118 H 1 <1> 0.0577 51 H51 -3.3625 -0.3598 6.3140 H 1 <1> 0.0642 52 H52 -4.9262 0.3623 3.8000 H 1 <1> 0.0620 53 H53 5.9847 5.4479 2.7016 H 1 <1> 0.0603 54 H54 5.9103 3.8724 3.5718 H 1 <1> 0.0603 55 H55 8.1981 4.9141 3.5906 H 1 <1> 0.0835 56 H56 8.1659 3.2965 2.7985 H 1 <1> 0.0835 57 H57 8.1822 5.9104 1.4685 H 1 <1> 0.2015 58 H58 9.4089 4.8068 1.5153 H 1 <1> 0.2015 59 H59 8.2632 4.8154 -0.5960 H 1 <1> 0.0835 60 H60 8.1941 3.2356 0.2668 H 1 <1> 0.0835 61 H61 6.0098 5.3847 0.1846 H 1 <1> 0.0603 62 H62 5.9761 3.7690 -0.6113 H 1 <1> 0.0603 63 H63 3.6630 2.8293 -0.6824 H 1 <1> 0.0557 64 H64 3.5966 1.6703 0.6949 H 1 <1> 0.0557 65 H65 1.6182 0.8470 -0.5783 H 1 <1> 0.0322 66 H66 0.0974 1.8124 -0.5735 H 1 <1> 0.0322 67 H67 0.1900 4.0710 -1.9098 H 1 <1> 0.0620 68 H68 0.7309 4.9344 -4.1754 H 1 <1> 0.0618 69 H69 2.3654 3.7295 -5.6061 H 1 <1> 0.0618 70 H70 3.4587 1.6610 -4.7714 H 1 <1> 0.0618 71 H71 2.9178 0.7978 -2.5059 H 1 <1> 0.0620 72 H72 0.0494 3.9984 1.9167 H 1 <1> 0.1796 73 H73 -1.4416 4.4854 3.8325 H 1 <1> 0.0380 74 H74 -0.9436 3.8070 5.4253 H 1 <1> 0.0380 75 H75 3.6403 5.6997 5.5335 H 1 <1> 0.1031 76 H76 -0.5704 6.7625 3.5750 H 1 <1> 0.0814 77 H77 -0.6302 0.8096 5.3032 H 1 <1> 0.1791 78 H78 -2.6186 1.8151 6.0450 H 1 <1> 0.2100 79 H79 -5.6686 -1.8134 4.0665 H 1 <1> 0.2099 80 H80 -6.0899 -0.6232 6.4234 H 1 <1> 0.0293 81 H81 -5.7322 1.1265 6.1878 H 1 <1> 0.0293 82 H82 -7.0848 1.0225 4.0396 H 1 <1> 0.0296 83 H83 -9.2717 0.9856 5.2088 H 1 <1> 0.0232 84 H84 -8.5245 0.1764 6.6211 H 1 <1> 0.0232 85 H85 -8.0521 1.8596 6.1869 H 1 <1> 0.0232 86 H86 -6.8743 -1.4083 3.6727 H 1 <1> 0.0232 87 H87 -7.8285 -1.7337 5.1530 H 1 <1> 0.0232 88 H88 -8.5957 -0.9186 3.7417 H 1 <1> 0.0232 89 H89 -1.2486 -1.4776 5.7812 H 1 <1> 0.0291 90 H90 -2.5888 -2.2787 4.8828 H 1 <1> 0.0291 91 H91 -0.1780 -1.1446 3.4226 H 1 <1> 0.0301 92 H92 0.7552 -2.6355 5.1431 H 1 <1> 0.0268 93 H93 -0.4381 -3.9155 4.7159 H 1 <1> 0.0268 94 H94 1.7974 -2.8130 2.9330 H 1 <1> 0.0265 95 H95 1.7126 -4.4471 3.6864 H 1 <1> 0.0265 96 H96 1.0858 -4.4363 1.2519 H 1 <1> 0.0265 97 H97 -0.2406 -5.0187 2.3225 H 1 <1> 0.0265 98 H98 0.0217 -2.2376 1.0622 H 1 <1> 0.0265 99 H99 -1.1716 -3.5176 0.6350 H 1 <1> 0.0265 100 H100 -2.1290 -1.7060 2.0916 H 1 <1> 0.0268 101 H101 -2.2139 -3.3400 2.8450 H 1 <1> 0.0268 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 4 1 10 1 10 1 11 10 11 1 12 11 48 1 13 11 12 1 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 13 ar 21 11 19 1 22 19 20 2 23 19 21 1 24 21 22 1 25 22 49 1 26 22 23 1 27 23 24 1 28 24 25 1 29 25 26 2 30 26 27 1 31 27 28 1 32 28 24 2 33 22 29 1 34 29 30 2 35 29 31 1 36 31 32 1 37 32 50 1 38 32 33 1 39 33 51 1 40 33 34 1 41 33 35 1 42 35 52 1 43 35 36 1 44 35 37 1 45 37 38 1 46 38 39 1 47 38 40 1 48 32 41 1 49 41 42 1 50 42 43 1 51 43 44 1 52 44 45 1 53 45 46 1 54 46 47 1 55 47 42 1 56 5 53 1 57 5 54 1 58 6 55 1 59 6 56 1 60 7 57 1 61 7 58 1 62 8 59 1 63 8 60 1 64 9 61 1 65 9 62 1 66 10 63 1 67 10 64 1 68 12 65 1 69 12 66 1 70 14 67 1 71 15 68 1 72 16 69 1 73 17 70 1 74 18 71 1 75 21 72 1 76 23 73 1 77 23 74 1 78 26 75 1 79 28 76 1 80 31 77 1 81 34 78 1 82 36 79 1 83 37 80 1 84 37 81 1 85 38 82 1 86 39 83 1 87 39 84 1 88 39 85 1 89 40 86 1 90 40 87 1 91 40 88 1 92 41 89 1 93 41 90 1 94 42 91 1 95 43 92 1 96 43 93 1 97 44 94 1 98 44 95 1 99 45 96 1 100 45 97 1 101 46 98 1 102 46 99 1 103 47 100 1 104 47 101 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 30 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:46 2004 @MOLECULE 26 30 1 47 51 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -0.4193 -0.6265 0.6622 F 1 <1> -0.2291 2 C2 0.3656 0.1965 -0.0652 C.ar 1 <1> 0.1592 3 C3 1.7529 0.1878 0.1228 C.ar 1 <1> 0.1015 4 C4 2.5669 1.0413 -0.6315 C.ar 1 <1> 0.0569 5 C5 1.9936 1.9035 -1.5738 C.ar 1 <1> -0.0158 6 C6 0.6063 1.9122 -1.7618 C.ar 1 <1> 0.1319 7 C7 -0.2077 1.0587 -1.0075 C.ar 1 <1> 0.1077 8 N8 -1.6099 1.0675 -1.1975 N.pl3 1 <1> -0.3115 9 C9 -2.3779 0.1795 -2.0821 C.3 1 <1> 0.0245 10 C10 -3.8786 0.3663 -1.7911 C.3 1 <1> -0.0243 11 C11 -3.9458 1.7984 -1.2286 C.3 1 <1> 0.0200 12 C12 -2.5747 1.9663 -0.5478 C.3 1 <1> 0.0317 13 C13 -5.1004 1.9738 -0.2433 C.3 1 <1> -0.0306 14 N14 -6.3765 1.7582 -0.9405 N.4 1 <1> 0.2188 15 F15 0.0535 2.7436 -2.6704 F 1 <1> -0.2317 16 C16 4.0321 1.0231 -0.4237 C.2 1 <1> 0.1745 17 C17 4.5394 0.0767 0.5948 C.2 1 <1> 0.0532 18 C18 3.6861 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1 9 7 8 2 10 7 9 1 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 13 14 1 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 15 ar 23 9 21 1 24 21 22 1 25 21 23 1 26 5 24 1 27 24 25 1 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 25 ar 34 2 31 1 35 31 32 1 36 32 33 ar 37 33 34 ar 38 34 35 ar 39 35 36 ar 40 36 37 ar 41 37 32 ar 42 1 38 1 43 38 39 2 44 38 40 1 45 40 41 1 46 41 42 1 47 42 43 2 48 42 44 1 49 44 45 1 50 45 46 1 51 46 47 ar 52 47 48 ar 53 48 49 ar 54 49 50 ar 55 50 51 ar 56 51 46 ar 57 40 52 1 58 52 53 1 59 52 54 1 60 1 57 1 61 3 58 1 62 4 59 1 63 6 60 1 64 9 61 1 65 10 62 1 66 14 63 1 67 14 64 1 68 17 65 1 69 18 66 1 70 19 67 1 71 20 68 1 72 21 69 1 73 22 70 1 74 22 71 1 75 22 72 1 76 23 73 1 77 23 74 1 78 23 75 1 79 24 76 1 80 24 77 1 81 26 78 1 82 27 79 1 83 28 80 1 84 29 81 1 85 30 82 1 86 31 83 1 87 31 84 1 88 33 85 1 89 34 86 1 90 35 87 1 91 36 88 1 92 37 89 1 93 40 90 1 94 41 91 1 95 45 92 1 96 45 93 1 97 48 94 1 98 49 95 1 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1 <1> 0.0233 102 H102 0.4626 0.1358 2.1020 H 1 <1> 0.0233 103 H103 1.4209 -0.6290 3.4076 H 1 <1> 0.0233 104 H104 0.1819 0.6171 3.8042 H 1 <1> 0.0233 @BOND 1 2 1 1 2 2 55 1 3 2 3 1 4 3 4 1 5 3 5 1 6 5 56 1 7 5 6 1 8 6 7 1 9 7 8 2 10 7 9 1 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 13 14 1 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 15 ar 23 9 21 1 24 21 22 1 25 21 23 1 26 5 24 1 27 24 25 1 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 25 ar 34 2 31 1 35 31 32 1 36 32 33 ar 37 33 34 ar 38 34 35 ar 39 35 36 ar 40 36 37 ar 41 37 32 ar 42 1 38 1 43 38 39 2 44 38 40 1 45 40 41 1 46 41 42 1 47 42 43 2 48 42 44 1 49 44 45 1 50 45 46 1 51 46 47 ar 52 47 48 ar 53 48 49 ar 54 49 50 ar 55 50 51 ar 56 51 46 ar 57 40 52 1 58 52 53 1 59 52 54 1 60 1 57 1 61 3 58 1 62 4 59 1 63 6 60 1 64 9 61 1 65 10 62 1 66 14 63 1 67 14 64 1 68 16 65 1 69 17 66 1 70 19 67 1 71 20 68 1 72 21 69 1 73 22 70 1 74 22 71 1 75 22 72 1 76 23 73 1 77 23 74 1 78 23 75 1 79 24 76 1 80 24 77 1 81 26 78 1 82 27 79 1 83 28 80 1 84 29 81 1 85 30 82 1 86 31 83 1 87 31 84 1 88 33 85 1 89 34 86 1 90 35 87 1 91 36 88 1 92 37 89 1 93 40 90 1 94 41 91 1 95 45 92 1 96 45 93 1 97 47 94 1 98 48 95 1 99 50 96 1 100 51 97 1 101 52 98 1 102 53 99 1 103 53 100 1 104 53 101 1 105 54 102 1 106 54 103 1 107 54 104 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 56 59 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:46 2004 @MOLECULE 56 59 1 104 107 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -1.5482 -0.0736 0.4343 N.am 1 <1> -0.2916 2 C2 -0.3990 0.6884 -0.0752 C.3 1 <1> 0.0696 3 C3 0.2184 1.5005 1.0624 C.3 1 <1> 0.1004 4 O4 -0.8198 2.1401 1.8095 O.3 1 <1> -0.3873 5 C5 1.0084 0.5703 1.9819 C.3 1 <1> 0.0696 6 N6 2.3888 0.4520 1.4904 N.am 1 <1> -0.2916 7 C7 2.9531 -0.7468 1.3748 C.2 1 <1> 0.2194 8 O8 2.3336 -1.7535 1.7148 O.2 1 <1> -0.3360 9 C9 4.3543 -0.8719 0.8262 C.3 1 <1> 0.1216 10 N10 5.0069 -2.0512 1.4131 N.am 1 <1> -0.2571 11 C11 6.0979 -1.9050 2.1595 C.2 1 <1> 0.3351 12 O12 6.5435 -0.7902 2.3768 O.2 1 <1> -0.2946 13 O13 6.7124 -2.9901 2.6767 O.3 1 <1> -0.2981 14 C14 7.8623 -2.7814 3.5007 C.3 1 <1> 0.0819 15 C15 8.4148 -4.1159 3.9412 C.ar 1 <1> 0.0014 16 C16 7.9382 -4.7326 5.1042 C.ar 1 <1> 0.0203 17 N17 8.4274 -5.9169 5.4964 N.ar 1 <1> -0.2894 18 C18 9.3807 -6.5513 4.8005 C.ar 1 <1> 0.0152 19 C19 9.9017 -5.9907 3.6282 C.ar 1 <1> -0.0362 20 C20 9.4108 -4.7540 3.1923 C.ar 1 <1> -0.0457 21 C21 4.2947 -1.0260 -0.6929 C.3 1 <1> -0.0138 22 C22 5.6220 -1.5826 -1.2001 C.3 1 <1> -0.0600 23 C23 4.0362 0.3352 -1.3325 C.3 1 <1> -0.0600 24 C24 1.0195 1.1432 3.3984 C.3 1 <1> -0.0026 25 C25 1.5930 0.1208 4.3503 C.ar 1 <1> -0.0451 26 C26 0.7944 -0.9332 4.8099 C.ar 1 <1> -0.0585 27 C27 1.3261 -1.8810 5.6924 C.ar 1 <1> -0.0615 28 C28 2.6565 -1.7748 6.1154 C.ar 1 <1> -0.0617 29 C29 3.4551 -0.7208 5.6558 C.ar 1 <1> -0.0615 30 C30 2.9233 0.2271 4.7733 C.ar 1 <1> -0.0585 31 C31 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1 <1> -0.0457 52 C52 -2.3139 -2.9192 -0.9529 C.3 1 <1> -0.0138 53 C53 -3.1257 -4.2084 -1.0395 C.3 1 <1> -0.0600 54 C54 -1.0072 -3.1896 -0.2125 C.3 1 <1> -0.0600 55 H55 0.3437 0.0009 -0.4745 H 1 <1> 0.0580 56 H56 0.5415 -0.4123 1.9917 H 1 <1> 0.0580 57 H57 -1.6260 -0.2670 1.4123 H 1 <1> 0.1792 58 H58 0.9036 2.2568 0.6521 H 1 <1> 0.0639 59 H59 -1.3064 2.7164 1.2319 H 1 <1> 0.2100 60 H60 2.9035 1.2729 1.2430 H 1 <1> 0.1792 61 H61 4.9317 0.0329 1.0668 H 1 <1> 0.0673 62 H62 4.6305 -2.9634 1.2511 H 1 <1> 0.1862 63 H63 8.6366 -2.2458 2.9319 H 1 <1> 0.0595 64 H64 7.5822 -2.2004 4.3917 H 1 <1> 0.0595 65 H65 7.1671 -4.2481 5.6922 H 1 <1> 0.0914 66 H66 9.7522 -7.5082 5.1487 H 1 <1> 0.0910 67 H67 10.6728 -6.5059 3.0669 H 1 <1> 0.0687 68 H68 9.7964 -4.2972 2.2880 H 1 <1> 0.0642 69 H69 3.4751 -1.7063 -0.9674 H 1 <1> 0.0324 70 H70 5.5707 -1.6904 -2.2936 H 1 <1> 0.0233 71 H71 6.4398 -0.8922 -0.9463 H 1 <1> 0.0233 72 H72 5.8111 -2.5690 -0.7515 H 1 <1> 0.0233 73 H73 3.0783 0.7290 -0.9618 H 1 <1> 0.0233 74 H74 4.8401 1.0355 -1.0619 H 1 <1> 0.0233 75 H75 3.9816 0.2314 -2.4262 H 1 <1> 0.0233 76 H76 1.6437 2.0484 3.4298 H 1 <1> 0.0336 77 H77 -0.0071 1.3845 3.7113 H 1 <1> 0.0336 78 H78 -0.2357 -1.0154 4.4824 H 1 <1> 0.0620 79 H79 0.7077 -2.6971 6.0482 H 1 <1> 0.0618 80 H80 3.0682 -2.5087 6.7988 H 1 <1> 0.0618 81 H81 4.4852 -0.6386 5.9832 H 1 <1> 0.0618 82 H82 3.5416 1.0433 4.4175 H 1 <1> 0.0620 83 H83 -1.1105 1.0577 -2.0857 H 1 <1> 0.0336 84 H84 -1.7476 2.1967 -0.8440 H 1 <1> 0.0336 85 H85 -0.5164 4.1503 -0.2034 H 1 <1> 0.0620 86 H86 1.3023 5.7542 -0.7417 H 1 <1> 0.0618 87 H87 3.0844 5.1171 -2.3506 H 1 <1> 0.0618 88 H88 3.0477 2.8760 -3.4213 H 1 <1> 0.0618 89 H89 1.2292 1.2718 -2.8827 H 1 <1> 0.0620 90 H90 -3.1162 -2.1138 0.8723 H 1 <1> 0.0673 91 H91 -4.6716 -1.6687 -1.6742 H 1 <1> 0.1862 92 H92 -7.7127 -3.2142 1.1102 H 1 <1> 0.0595 93 H93 -7.8488 -1.4311 1.3271 H 1 <1> 0.0595 94 H94 -9.4389 -0.1297 -0.0272 H 1 <1> 0.0914 95 H95 -12.5275 -2.1834 -1.9894 H 1 <1> 0.0910 96 H96 -11.3864 -4.3637 -1.6271 H 1 <1> 0.0687 97 H97 -9.1967 -4.4064 -0.4208 H 1 <1> 0.0642 98 H98 -2.0780 -2.5577 -1.9646 H 1 <1> 0.0324 99 H99 -2.5405 -4.9642 -1.5838 H 1 <1> 0.0233 100 H100 -3.3430 -4.5835 -0.0286 H 1 <1> 0.0233 101 H101 -4.0652 -4.0244 -1.5812 H 1 <1> 0.0233 102 H102 -0.4286 -2.2559 -0.1546 H 1 <1> 0.0233 103 H103 -1.2200 -3.5429 0.8072 H 1 <1> 0.0233 104 H104 -0.4176 -3.9432 -0.7551 H 1 <1> 0.0233 @BOND 1 2 1 1 2 2 55 1 3 2 3 1 4 3 4 1 5 3 5 1 6 5 56 1 7 5 6 1 8 6 7 1 9 7 8 2 10 7 9 1 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 13 14 1 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 15 ar 23 9 21 1 24 21 22 1 25 21 23 1 26 5 24 1 27 24 25 1 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 25 ar 34 2 31 1 35 31 32 1 36 32 33 ar 37 33 34 ar 38 34 35 ar 39 35 36 ar 40 36 37 ar 41 37 32 ar 42 1 38 1 43 38 39 2 44 38 40 1 45 40 41 1 46 41 42 1 47 42 43 2 48 42 44 1 49 44 45 1 50 45 46 1 51 46 47 ar 52 47 48 ar 53 48 49 ar 54 49 50 ar 55 50 51 ar 56 51 46 ar 57 40 52 1 58 52 53 1 59 52 54 1 60 1 57 1 61 3 58 1 62 4 59 1 63 6 60 1 64 9 61 1 65 10 62 1 66 14 63 1 67 14 64 1 68 16 65 1 69 18 66 1 70 19 67 1 71 20 68 1 72 21 69 1 73 22 70 1 74 22 71 1 75 22 72 1 76 23 73 1 77 23 74 1 78 23 75 1 79 24 76 1 80 24 77 1 81 26 78 1 82 27 79 1 83 28 80 1 84 29 81 1 85 30 82 1 86 31 83 1 87 31 84 1 88 33 85 1 89 34 86 1 90 35 87 1 91 36 88 1 92 37 89 1 93 40 90 1 94 41 91 1 95 45 92 1 96 45 93 1 97 47 94 1 98 49 95 1 99 50 96 1 100 51 97 1 101 52 98 1 102 53 99 1 103 53 100 1 104 53 101 1 105 54 102 1 106 54 103 1 107 54 104 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 57 60 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:46 2004 @MOLECULE 57 60 1 107 110 1 0 0 SMALL GASTEIGER @ATOM 1 N1 4.4638 3.8117 4.2815 N.4 1 <1> 0.2450 2 C2 3.4230 3.9118 3.2483 C.3 1 <1> 0.0118 3 C3 2.0798 3.4798 3.8348 C.3 1 <1> 0.1257 4 O4 1.1207 3.3469 2.7825 O.3 1 <1> -0.3835 5 C5 2.2431 2.1381 4.5476 C.3 1 <1> 0.1089 6 O6 3.0154 1.2550 3.7300 O.3 1 <1> -0.3867 7 C7 0.8666 1.5249 4.8006 C.3 1 <1> 0.0701 8 N8 0.4290 0.7924 3.6036 N.am 1 <1> -0.2916 9 C9 -0.6619 1.1796 2.9488 C.2 1 <1> 0.2194 10 O10 -1.2845 2.1719 3.3237 O.2 1 <1> -0.3360 11 C11 -1.1362 0.4011 1.7450 C.3 1 <1> 0.1216 12 N12 -2.4933 0.8357 1.3839 N.am 1 <1> -0.2571 13 C13 -3.5018 -0.0305 1.4243 C.2 1 <1> 0.3351 14 O14 -3.3073 -1.1763 1.7953 O.2 1 <1> -0.2946 15 O15 -4.7407 0.3583 1.0548 O.3 1 <1> -0.2989 16 C16 -5.8016 -0.5952 1.1557 C.3 1 <1> 0.0773 17 C17 -7.0835 0.0227 0.6509 C.ar 1 <1> -0.0237 18 C18 -7.9065 0.7411 1.5264 C.ar 1 <1> -0.0566 19 C19 -9.0951 1.3141 1.0584 C.ar 1 <1> -0.0614 20 C20 -9.4606 1.1686 -0.2852 C.ar 1 <1> -0.0617 21 C21 -8.6376 0.4503 -1.1608 C.ar 1 <1> -0.0614 22 C22 -7.4490 -0.1227 -0.6927 C.ar 1 <1> -0.0566 23 C23 -0.1914 0.6530 0.5709 C.3 1 <1> -0.0138 24 C24 -0.7810 0.0415 -0.6968 C.3 1 <1> -0.0600 25 C25 1.1632 0.0134 0.8617 C.3 1 <1> 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4.0456 5.0307 0.1573 H 1 <1> 0.0620 93 H93 5.2212 2.4269 2.8754 H 1 <1> 0.1033 94 H94 6.6854 4.6985 3.9341 H 1 <1> 0.0362 95 H95 8.2520 4.0742 2.1159 H 1 <1> 0.0235 96 H96 7.4693 2.4703 1.9662 H 1 <1> 0.0235 97 H97 6.5569 3.9661 1.5479 H 1 <1> 0.0235 98 H98 7.5277 3.1269 5.6395 H 1 <1> 0.0235 99 H99 8.0298 1.9782 4.3604 H 1 <1> 0.0235 100 H100 8.8274 3.5875 4.4966 H 1 <1> 0.0235 101 H101 6.8608 -0.3757 5.8995 H 1 <1> 0.0597 102 H102 5.0985 -0.4389 6.2674 H 1 <1> 0.0597 103 H103 3.6453 -2.0630 5.1433 H 1 <1> 0.0621 104 H104 3.5078 -4.3121 4.0980 H 1 <1> 0.0618 105 H105 5.5573 -5.3927 3.2023 H 1 <1> 0.0618 106 H106 7.7442 -4.2244 3.3525 H 1 <1> 0.0618 107 H107 7.8817 -1.9753 4.3978 H 1 <1> 0.0621 @BOND 1 2 1 1 2 2 54 1 3 2 3 1 4 3 55 1 5 3 4 1 6 3 5 1 7 5 56 1 8 5 6 1 9 5 7 1 10 7 57 1 11 7 8 1 12 8 9 1 13 9 10 2 14 9 11 1 15 11 12 1 16 12 13 1 17 13 14 2 18 13 15 1 19 15 16 1 20 16 17 1 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 22 17 ar 27 11 23 1 28 23 24 1 29 23 25 1 30 7 26 1 31 26 27 1 32 27 28 ar 33 28 29 ar 34 29 30 ar 35 30 31 ar 36 31 32 ar 37 32 27 ar 38 2 33 1 39 33 34 1 40 34 35 ar 41 35 36 ar 42 36 37 ar 43 37 38 ar 44 38 39 ar 45 39 34 ar 46 1 40 1 47 40 41 1 48 41 42 1 49 41 43 1 50 40 44 1 51 44 45 2 52 44 46 1 53 46 47 1 54 47 48 1 55 48 49 ar 56 49 50 ar 57 50 51 ar 58 51 52 ar 59 52 53 ar 60 53 48 ar 61 1 58 1 62 1 59 1 63 4 60 1 64 6 61 1 65 8 62 1 66 11 63 1 67 12 64 1 68 16 65 1 69 16 66 1 70 18 67 1 71 19 68 1 72 20 69 1 73 21 70 1 74 22 71 1 75 23 72 1 76 24 73 1 77 24 74 1 78 24 75 1 79 25 76 1 80 25 77 1 81 25 78 1 82 26 79 1 83 26 80 1 84 28 81 1 85 29 82 1 86 30 83 1 87 31 84 1 88 32 85 1 89 33 86 1 90 33 87 1 91 35 88 1 92 36 89 1 93 37 90 1 94 38 91 1 95 39 92 1 96 40 93 1 97 41 94 1 98 42 95 1 99 42 96 1 100 42 97 1 101 43 98 1 102 43 99 1 103 43 100 1 104 47 101 1 105 47 102 1 106 49 103 1 107 50 104 1 108 51 105 1 109 52 106 1 110 53 107 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 22 24 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:46 2004 @MOLECULE 22 24 1 34 36 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.2337 0.3775 3.2398 N.pl3 1 <1> -0.2452 2 C2 0.5855 1.0240 2.2842 C.ar 1 <1> 0.1686 3 N3 0.3502 1.7231 1.1655 N.ar 1 <1> -0.2133 4 C4 1.3603 2.2294 0.4452 C.ar 1 <1> 0.2036 5 N5 2.6347 2.0529 0.8200 N.ar 1 <1> -0.2152 6 C6 2.9378 1.3636 1.9284 C.ar 1 <1> 0.1671 7 C7 1.9058 0.8214 2.7036 C.ar 1 <1> 0.1325 8 N8 1.8454 0.0694 3.8830 N.2 1 <1> -0.2737 9 C9 0.5822 -0.1775 4.1757 C.2 1 <1> 0.0863 10 O10 4.2453 1.1910 2.2996 O.3 1 <1> -0.3547 11 N11 1.0791 2.9560 -0.7203 N.pl3 1 <1> -0.3025 12 C12 -1.7024 0.3166 3.2238 C.3 1 <1> 0.0588 13 C13 -2.3120 -0.0877 1.8687 C.3 1 <1> 0.0126 14 C14 -3.1897 1.1774 1.8975 C.3 1 <1> -0.0083 15 C15 -2.3991 1.6859 3.1173 C.3 1 <1> -0.0217 16 C16 -3.0759 2.0583 0.6541 C.3 1 <1> 0.0475 17 O17 -4.3810 2.4746 0.2439 O.3 1 <1> -0.3947 18 C18 -3.0909 -1.4022 1.8890 C.3 1 <1> 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11 26 1 29 15 27 1 30 15 28 1 31 16 29 1 32 16 30 1 33 17 31 1 34 18 32 1 35 18 33 1 36 19 34 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 120 126 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:46 2004 @MOLECULE 120 126 1 218 224 1 0 0 SMALL GASTEIGER @ATOM 1 C1 -2.9620 11.9463 -8.1684 C.3 1 <1> -0.0397 2 C2 -2.9072 10.2247 -7.9225 C.ar 1 <1> -0.0504 3 C3 -1.6958 9.6021 -7.5983 C.ar 1 <1> -0.0586 4 C4 -1.6517 8.2169 -7.4005 C.ar 1 <1> -0.0582 5 C5 -2.8189 7.4542 -7.5268 C.ar 1 <1> -0.0446 6 C6 -4.0302 8.0767 -7.8509 C.ar 1 <1> -0.0582 7 C7 -4.0744 9.4620 -8.0488 C.ar 1 <1> -0.0586 8 C8 -2.7712 5.9601 -7.3134 C.3 1 <1> 0.0047 9 C9 -3.0317 5.6474 -5.8406 C.3 1 <1> 0.1188 10 N10 -4.3575 6.1549 -5.4590 N.am 1 <1> -0.2846 11 C11 -4.4695 7.0621 -4.4929 C.2 1 <1> 0.2192 12 O12 -3.4638 7.4764 -3.9187 O.2 1 <1> -0.3360 13 C13 -5.8314 7.5834 -4.1009 C.3 1 <1> 0.1188 14 N14 -6.4647 8.2225 -5.2633 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128 37 123 1 129 38 124 1 130 40 125 1 131 41 126 1 132 42 127 1 133 45 128 1 134 46 129 1 135 47 130 1 136 47 131 1 137 48 132 1 138 48 133 1 139 49 134 1 140 49 135 1 141 50 136 1 142 50 137 1 143 51 138 1 144 56 139 1 145 57 140 1 146 58 141 1 147 59 142 1 148 62 143 1 149 63 144 1 150 64 145 1 151 64 146 1 152 65 147 1 153 66 148 1 154 66 149 1 155 66 150 1 156 67 151 1 157 67 152 1 158 67 153 1 159 71 154 1 160 72 155 1 161 72 156 1 162 72 157 1 163 73 158 1 164 73 159 1 165 73 160 1 166 74 161 1 167 75 162 1 168 75 163 1 169 76 164 1 170 76 165 1 171 77 166 1 172 77 167 1 173 78 168 1 174 78 169 1 175 79 170 1 176 79 171 1 177 79 172 1 178 83 173 1 179 83 174 1 180 84 175 1 181 84 176 1 182 85 177 1 183 85 178 1 184 86 179 1 185 89 180 1 186 90 181 1 187 91 182 1 188 91 183 1 189 91 184 1 190 94 185 1 191 94 186 1 192 95 187 1 193 95 188 1 194 95 189 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 38 40 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 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1 <1> -0.0348 20 C20 -6.5928 -6.0361 4.6199 C.3 1 <1> -0.0245 21 C21 -5.2693 -5.8949 2.0619 C.3 1 <1> -0.0348 22 C22 -6.1544 -5.1289 1.0829 C.3 1 <1> -0.0245 23 O23 -2.1634 -0.8992 -1.3313 O.3 1 <1> -0.3766 24 C24 -0.6797 1.4409 -1.7970 C.2 1 <1> 0.1824 25 C25 0.1412 2.6555 -1.9999 C.ar 1 <1> 0.0797 26 C26 1.3022 2.8489 -1.2417 C.ar 1 <1> 0.0557 27 C27 2.0796 3.9974 -1.4326 C.ar 1 <1> -0.0355 28 C28 1.6961 4.9526 -2.3816 C.ar 1 <1> -0.0472 29 C29 0.5351 4.7592 -3.1397 C.ar 1 <1> -0.0229 30 C30 -0.2423 3.6107 -2.9489 C.ar 1 <1> 0.0841 31 O31 -1.3784 3.4214 -3.6907 O.3 1 <1> -0.3720 32 C32 1.7340 1.8578 -0.2310 C.2 1 <1> 0.1804 33 O33 2.7559 2.0379 0.4295 O.2 1 <1> -0.3382 34 O34 -1.7016 1.2608 -2.4576 O.2 1 <1> -0.3381 35 C35 8.4373 -1.4049 1.4385 C.3 1 <1> -0.0348 36 C36 9.5862 -1.6879 2.4020 C.3 1 <1> -0.0245 37 C37 7.4571 0.1765 2.9554 C.3 1 <1> -0.0348 38 C38 7.5545 1.3489 1.9835 C.3 1 <1> -0.0245 39 H39 7.0178 -1.8046 2.8556 H 1 <1> 0.2033 40 H40 6.3732 -0.1521 0.4999 H 1 <1> 0.0821 41 H41 5.8326 -1.8407 0.8182 H 1 <1> 0.0821 42 H42 4.7803 -0.9005 2.9944 H 1 <1> 0.0436 43 H43 5.0261 0.7251 2.2582 H 1 <1> 0.0436 44 H44 2.4204 0.3584 2.5654 H 1 <1> 0.2012 45 H45 0.8254 -2.1939 1.8491 H 1 <1> 0.0654 46 H46 -1.2127 -3.6531 0.0442 H 1 <1> 0.2012 47 H47 -3.6911 -4.3883 0.7084 H 1 <1> 0.0436 48 H48 -2.6011 -4.8443 2.0681 H 1 <1> 0.0436 49 H49 -3.9660 -3.1571 3.4884 H 1 <1> 0.0821 50 H50 -5.1713 -3.2027 2.1504 H 1 <1> 0.0821 51 H51 -4.1996 -5.4781 3.7382 H 1 <1> 0.2033 52 H52 -5.8297 -4.0340 4.8045 H 1 <1> 0.0812 53 H53 -6.8830 -4.3105 3.3696 H 1 <1> 0.0812 54 H54 -7.4816 -5.8193 5.2306 H 1 <1> 0.0281 55 H55 -6.8674 -6.7485 3.8281 H 1 <1> 0.0281 56 H56 -5.8140 -6.4719 5.2629 H 1 <1> 0.0281 57 H57 -4.3635 -6.2302 1.5355 H 1 <1> 0.0812 58 H58 -5.8267 -6.7644 2.4403 H 1 <1> 0.0812 59 H59 -6.4265 -5.7941 0.2502 H 1 <1> 0.0281 60 H60 -7.0721 -4.7951 1.5891 H 1 <1> 0.0281 61 H61 -5.6090 -4.2608 0.6843 H 1 <1> 0.0281 62 H62 -2.2776 -0.1645 -1.9226 H 1 <1> 0.1926 63 H63 2.9785 4.1471 -0.8456 H 1 <1> 0.0690 64 H64 2.2981 5.8419 -2.5294 H 1 <1> 0.0681 65 H65 0.2381 5.4988 -3.8745 H 1 <1> 0.0703 66 H66 -1.4890 4.1579 -4.2804 H 1 <1> 0.1951 67 H67 8.2539 -2.3025 0.8298 H 1 <1> 0.0812 68 H68 8.7166 -0.5621 0.7892 H 1 <1> 0.0812 69 H69 10.4860 -1.9407 1.8220 H 1 <1> 0.0281 70 H70 9.7923 -0.7962 3.0123 H 1 <1> 0.0281 71 H71 9.3295 -2.5367 3.0528 H 1 <1> 0.0281 72 H72 6.6189 0.3545 3.6451 H 1 <1> 0.0812 73 H73 8.3982 0.1030 3.5200 H 1 <1> 0.0812 74 H74 7.7254 2.2738 2.5540 H 1 <1> 0.0281 75 H75 8.3958 1.1940 1.2920 H 1 <1> 0.0281 76 H76 6.6165 1.4456 1.4172 H 1 <1> 0.0281 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 11 ar 11 11 12 ar 12 12 7 ar 13 11 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 18 21 1 22 21 22 1 23 10 23 1 24 9 24 1 25 24 25 1 26 25 26 ar 27 26 27 ar 28 27 28 ar 29 28 29 ar 30 29 30 ar 31 30 25 ar 32 30 31 1 33 26 32 1 34 32 8 1 35 32 33 2 36 24 34 2 37 1 35 1 38 35 36 1 39 1 37 1 40 37 38 1 41 1 39 1 42 2 40 1 43 2 41 1 44 3 42 1 45 3 43 1 46 6 44 1 47 12 45 1 48 13 46 1 49 16 47 1 50 16 48 1 51 17 49 1 52 17 50 1 53 18 51 1 54 19 52 1 55 19 53 1 56 20 54 1 57 20 55 1 58 20 56 1 59 21 57 1 60 21 58 1 61 22 59 1 62 22 60 1 63 22 61 1 64 23 62 1 65 27 63 1 66 28 64 1 67 29 65 1 68 31 66 1 69 35 67 1 70 35 68 1 71 36 69 1 72 36 70 1 73 36 71 1 74 37 72 1 75 37 73 1 76 38 74 1 77 38 75 1 78 38 76 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 57 60 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:46 2004 @MOLECULE 57 60 1 105 108 1 0 0 SMALL GASTEIGER @ATOM 1 N1 5.4194 4.1078 -1.1755 N.4 1 <1> 0.2450 2 C2 4.9034 3.8917 -2.5349 C.3 1 <1> 0.0118 3 C3 3.3758 3.9115 -2.5090 C.3 1 <1> 0.1257 4 O4 2.8755 3.8497 -3.8472 O.3 1 <1> -0.3835 5 C5 2.8642 2.7085 -1.7179 C.3 1 <1> 0.1089 6 O6 3.4043 1.5072 -2.2748 O.3 1 <1> -0.3867 7 C7 1.3386 2.6626 -1.7905 C.3 1 <1> 0.0701 8 N8 0.9259 1.7030 -2.8249 N.am 1 <1> -0.2916 9 C9 0.2330 2.1204 -3.8806 C.2 1 <1> 0.2194 10 O10 -0.1324 3.2927 -3.9522 O.2 1 <1> -0.3360 11 C11 -0.1052 1.1550 -4.9914 C.3 1 <1> 0.1216 12 N12 -1.4304 1.4813 -5.5376 N.am 1 <1> -0.2571 13 C13 -2.4183 0.5942 -5.4603 C.2 1 <1> 0.3351 14 O14 -2.2335 -0.4781 -4.9086 O.2 1 <1> -0.2946 15 O15 -3.6257 0.8804 -5.9921 O.3 1 <1> -0.2981 16 C16 -4.6684 -0.0878 -5.8502 C.3 1 <1> 0.0819 17 C17 -5.9126 0.4063 -6.5488 C.ar 1 <1> 0.0014 18 C18 -6.8362 1.2099 -5.8697 C.ar 1 <1> 0.0203 19 N19 -7.9408 1.6492 -6.4883 N.ar 1 <1> -0.2894 20 C20 -8.2032 1.3413 -7.7658 C.ar 1 <1> 0.0152 21 C21 -7.3216 0.5418 -8.5031 C.ar 1 <1> -0.0362 22 C22 -6.1587 0.0673 -7.8846 C.ar 1 <1> -0.0457 23 C23 0.9429 1.2644 -6.0979 C.3 1 <1> -0.0138 24 C24 0.4403 0.5468 -7.3474 C.3 1 <1> -0.0600 25 C25 2.2451 0.6205 -5.6307 C.3 1 <1> -0.0600 26 C26 0.7772 2.2263 -0.4380 C.3 1 <1> -0.0026 27 C27 0.8022 3.3949 0.5180 C.ar 1 <1> -0.0451 28 C28 1.8356 3.5104 1.4554 C.ar 1 <1> -0.0585 29 C29 1.8588 4.5939 2.3417 C.ar 1 <1> -0.0615 30 C30 0.8486 5.5618 2.2906 C.ar 1 <1> -0.0617 31 C31 -0.1848 5.4462 1.3532 C.ar 1 <1> -0.0615 32 C32 -0.2080 4.3628 0.4669 C.ar 1 <1> -0.0585 33 C33 5.4116 5.0009 -3.4548 C.3 1 <1> 0.0180 34 C34 6.9214 4.9857 -3.4752 C.ar 1 <1> -0.0420 35 C35 7.6407 5.9771 -2.7972 C.ar 1 <1> -0.0584 36 C36 9.0405 5.9630 -2.8161 C.ar 1 <1> -0.0615 37 C37 9.7210 4.9574 -3.5130 C.ar 1 <1> -0.0617 38 C38 9.0018 3.9660 -4.1910 C.ar 1 <1> -0.0615 39 C39 7.6020 3.9801 -4.1721 C.ar 1 <1> -0.0584 40 C40 6.4757 3.1259 -0.8905 C.3 1 <1> 0.0790 41 C41 7.6425 3.8216 -0.1909 C.3 1 <1> 0.0113 42 C42 8.9595 3.3064 -0.7641 C.3 1 <1> -0.0564 43 C43 7.5883 3.5254 1.3051 C.3 1 <1> -0.0564 44 C44 5.9263 2.0413 0.0049 C.2 1 <1> 0.3042 45 O45 5.2809 2.3378 0.9968 O.2 1 <1> -0.2901 46 O46 6.1495 0.7434 -0.2921 O.3 1 <1> -0.2933 47 C47 5.6816 -0.2460 0.6284 C.3 1 <1> 0.0865 48 C48 6.1192 -1.6140 0.1623 C.ar 1 <1> 0.0022 49 C49 5.3248 -2.3491 -0.7257 C.ar 1 <1> 0.0204 50 N50 5.7118 -3.5632 -1.1402 N.ar 1 <1> -0.2894 51 C51 6.8602 -4.1165 -0.7270 C.ar 1 <1> 0.0152 52 C52 7.7017 -3.4358 0.1609 C.ar 1 <1> -0.0362 53 C53 7.3250 -2.1651 0.6122 C.ar 1 <1> -0.0457 54 H54 5.2475 2.9280 -2.9045 H 1 <1> 0.0881 55 H55 3.0329 4.8292 -2.0356 H 1 <1> 0.0677 56 H56 3.1753 2.7985 -0.6792 H 1 <1> 0.0644 57 H57 0.9575 3.6507 -2.0397 H 1 <1> 0.0580 58 H58 5.8072 5.0352 -1.1005 H 1 <1> 0.2031 59 H59 4.6759 3.9909 -0.5051 H 1 <1> 0.2031 60 H60 3.1974 4.6001 -4.3327 H 1 <1> 0.2102 61 H61 4.3524 1.5428 -2.2263 H 1 <1> 0.2100 62 H62 1.1661 0.7365 -2.7348 H 1 <1> 0.1792 63 H63 -0.1039 0.1253 -4.6045 H 1 <1> 0.0673 64 H64 -1.5891 2.3702 -5.9673 H 1 <1> 0.1862 65 H65 -4.3583 -1.0395 -6.3062 H 1 <1> 0.0595 66 H66 -4.8947 -0.2388 -4.7844 H 1 <1> 0.0595 67 H67 -6.6564 1.4789 -4.8351 H 1 <1> 0.0914 68 H68 -9.1071 1.7150 -8.2330 H 1 <1> 0.0910 69 H69 -7.5360 0.2941 -9.5364 H 1 <1> 0.0687 70 H70 -5.4589 -0.5536 -8.4322 H 1 <1> 0.0642 71 H71 1.1349 2.3230 -6.3270 H 1 <1> 0.0324 72 H72 1.2001 0.6303 -8.1384 H 1 <1> 0.0233 73 H73 0.2694 -0.5170 -7.1258 H 1 <1> 0.0233 74 H74 -0.4932 1.0118 -7.6971 H 1 <1> 0.0233 75 H75 2.6003 1.1433 -4.7304 H 1 <1> 0.0233 76 H76 2.0734 -0.4380 -5.3859 H 1 <1> 0.0233 77 H77 3.0086 0.7043 -6.4181 H 1 <1> 0.0233 78 H78 -0.2621 1.8864 -0.5576 H 1 <1> 0.0336 79 H79 1.3921 1.4140 -0.0234 H 1 <1> 0.0336 80 H80 2.6178 2.7609 1.4950 H 1 <1> 0.0620 81 H81 2.6590 4.6834 3.0675 H 1 <1> 0.0618 82 H82 0.8666 6.4007 2.9768 H 1 <1> 0.0618 83 H83 -0.9670 6.1956 1.3137 H 1 <1> 0.0618 84 H84 -1.0081 4.2733 -0.2589 H 1 <1> 0.0620 85 H85 5.0401 4.8371 -4.4771 H 1 <1> 0.0369 86 H86 5.0704 5.9786 -3.0839 H 1 <1> 0.0369 87 H87 7.1138 6.7557 -2.2576 H 1 <1> 0.0620 88 H88 9.5974 6.7307 -2.2912 H 1 <1> 0.0618 89 H89 10.8049 4.9464 -3.5276 H 1 <1> 0.0618 90 H90 9.5288 3.1874 -4.7306 H 1 <1> 0.0618 91 H91 7.0451 3.2124 -4.6971 H 1 <1> 0.0620 92 H92 6.8223 2.6675 -1.8284 H 1 <1> 0.1033 93 H93 7.5712 4.9093 -0.3382 H 1 <1> 0.0362 94 H94 9.7936 3.8119 -0.2554 H 1 <1> 0.0235 95 H95 9.0426 2.2223 -0.5974 H 1 <1> 0.0235 96 H96 9.0112 3.5254 -1.8408 H 1 <1> 0.0235 97 H97 6.6365 3.8997 1.7100 H 1 <1> 0.0235 98 H98 7.6477 2.4403 1.4750 H 1 <1> 0.0235 99 H99 8.4194 4.0314 1.8180 H 1 <1> 0.0235 100 H100 6.1051 -0.0574 1.6259 H 1 <1> 0.0604 101 H101 4.5830 -0.2209 0.6765 H 1 <1> 0.0604 102 H102 4.3891 -1.9328 -1.0808 H 1 <1> 0.0914 103 H103 7.1404 -5.1010 -1.0838 H 1 <1> 0.0910 104 H104 8.6302 -3.8854 0.4937 H 1 <1> 0.0687 105 H105 7.9578 -1.6159 1.3000 H 1 <1> 0.0642 @BOND 1 2 1 1 2 2 54 1 3 2 3 1 4 3 55 1 5 3 4 1 6 3 5 1 7 5 56 1 8 5 6 1 9 5 7 1 10 7 57 1 11 7 8 1 12 8 9 1 13 9 10 2 14 9 11 1 15 11 12 1 16 12 13 1 17 13 14 2 18 13 15 1 19 15 16 1 20 16 17 1 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 22 17 ar 27 11 23 1 28 23 24 1 29 23 25 1 30 7 26 1 31 26 27 1 32 27 28 ar 33 28 29 ar 34 29 30 ar 35 30 31 ar 36 31 32 ar 37 32 27 ar 38 2 33 1 39 33 34 1 40 34 35 ar 41 35 36 ar 42 36 37 ar 43 37 38 ar 44 38 39 ar 45 39 34 ar 46 1 40 1 47 40 41 1 48 41 42 1 49 41 43 1 50 40 44 1 51 44 45 2 52 44 46 1 53 46 47 1 54 47 48 1 55 48 49 ar 56 49 50 ar 57 50 51 ar 58 51 52 ar 59 52 53 ar 60 53 48 ar 61 1 58 1 62 1 59 1 63 4 60 1 64 6 61 1 65 8 62 1 66 11 63 1 67 12 64 1 68 16 65 1 69 16 66 1 70 18 67 1 71 20 68 1 72 21 69 1 73 22 70 1 74 23 71 1 75 24 72 1 76 24 73 1 77 24 74 1 78 25 75 1 79 25 76 1 80 25 77 1 81 26 78 1 82 26 79 1 83 28 80 1 84 29 81 1 85 30 82 1 86 31 83 1 87 32 84 1 88 33 85 1 89 33 86 1 90 35 87 1 91 36 88 1 92 37 89 1 93 38 90 1 94 39 91 1 95 40 92 1 96 41 93 1 97 42 94 1 98 42 95 1 99 42 96 1 100 43 97 1 101 43 98 1 102 43 99 1 103 47 100 1 104 47 101 1 105 49 102 1 106 51 103 1 107 52 104 1 108 53 105 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 60 63 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:46 2004 @MOLECULE 60 63 1 108 111 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -1.5842 -0.5510 2.6089 N.am 1 <1> 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<1> 0.0336 88 H88 -0.8032 1.9614 3.3921 H 1 <1> 0.0336 89 H89 0.4505 3.6937 2.4429 H 1 <1> 0.0620 90 H90 0.5827 5.7046 0.9907 H 1 <1> 0.0618 91 H91 -1.2992 6.2636 -0.5311 H 1 <1> 0.0618 92 H92 -3.3138 4.8119 -0.6004 H 1 <1> 0.0618 93 H93 -3.4460 2.8009 0.8519 H 1 <1> 0.0620 94 H94 -2.6808 -2.1974 4.3186 H 1 <1> 0.0673 95 H95 -4.6981 -3.1892 2.3063 H 1 <1> 0.1862 96 H96 -6.8953 -3.3723 6.1189 H 1 <1> 0.0623 97 H97 -7.3152 -1.7345 5.4976 H 1 <1> 0.0623 98 H98 -11.5138 -2.0987 3.6952 H 1 <1> 0.0910 99 H99 -12.2620 -4.4265 4.1482 H 1 <1> 0.0687 100 H100 -10.6480 -6.0537 5.1482 H 1 <1> 0.0639 101 H101 -8.3237 -5.2918 5.6643 H 1 <1> 0.0691 102 H102 -2.0090 -3.8714 1.8648 H 1 <1> 0.0324 103 H103 -2.0900 -5.8596 3.3448 H 1 <1> 0.0233 104 H104 -2.7389 -4.8611 4.6826 H 1 <1> 0.0233 105 H105 -3.7161 -5.1245 3.1923 H 1 <1> 0.0233 106 H106 -0.2054 -2.6667 3.0413 H 1 <1> 0.0233 107 H107 -0.6902 -3.4177 4.5933 H 1 <1> 0.0233 108 H108 -0.0396 -4.4368 3.2581 H 1 <1> 0.0233 @BOND 1 2 1 1 2 2 57 1 3 2 3 1 4 3 58 1 5 3 4 1 6 3 5 1 7 5 59 1 8 5 6 1 9 5 7 1 10 7 60 1 11 7 8 1 12 8 9 1 13 9 10 2 14 9 11 1 15 11 12 1 16 12 13 1 17 13 14 2 18 13 15 1 19 15 16 1 20 16 17 1 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 22 17 ar 27 11 23 1 28 23 24 1 29 23 25 1 30 7 26 1 31 26 27 1 32 27 28 ar 33 28 29 ar 34 29 30 ar 35 30 31 ar 36 31 32 ar 37 32 27 ar 38 2 33 1 39 33 34 1 40 34 35 ar 41 35 36 ar 42 36 37 ar 43 37 38 ar 44 38 39 ar 45 39 34 ar 46 1 40 1 47 40 41 2 48 40 42 1 49 42 43 1 50 43 44 1 51 44 45 2 52 44 46 1 53 46 47 1 54 47 48 1 55 48 49 ar 56 49 50 ar 57 50 51 ar 58 51 52 ar 59 52 53 ar 60 53 48 ar 61 42 54 1 62 54 55 1 63 54 56 1 64 1 61 1 65 4 62 1 66 6 63 1 67 8 64 1 68 11 65 1 69 12 66 1 70 16 67 1 71 16 68 1 72 19 69 1 73 20 70 1 74 21 71 1 75 22 72 1 76 23 73 1 77 24 74 1 78 24 75 1 79 24 76 1 80 25 77 1 81 25 78 1 82 25 79 1 83 26 80 1 84 26 81 1 85 28 82 1 86 29 83 1 87 30 84 1 88 31 85 1 89 32 86 1 90 33 87 1 91 33 88 1 92 35 89 1 93 36 90 1 94 37 91 1 95 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54 C54 9.9015 2.2665 1.3964 C.ar 1 <1> -0.0315 55 C55 8.7724 -0.8304 -0.0629 C.3 1 <1> 0.0157 56 C56 4.6434 -2.0373 -1.8352 C.3 1 <1> -0.0150 57 C57 5.9572 -2.6060 -2.3636 C.3 1 <1> -0.0601 58 C58 3.5725 -2.1410 -2.9174 C.3 1 <1> -0.0601 59 H59 1.7986 0.6719 0.8524 H 1 <1> 0.0580 60 H60 -0.4648 1.3902 -0.3906 H 1 <1> 0.0643 61 H61 0.2452 -0.7464 0.9682 H 1 <1> 0.0643 62 H62 -2.0921 0.1006 -0.0338 H 1 <1> 0.0580 63 H63 2.6462 0.7483 -2.0252 H 1 <1> 0.1792 64 H64 0.5621 1.3763 -2.4645 H 1 <1> 0.2100 65 H65 1.4633 -1.6396 -0.7851 H 1 <1> 0.2100 66 H66 -1.5646 -2.3745 -1.6463 H 1 <1> 0.1792 67 H67 -3.1391 -2.7444 -3.3278 H 1 <1> 0.0658 68 H68 -5.2627 -0.6174 -3.5934 H 1 <1> 0.1744 69 H69 -8.6660 -3.6208 -4.2644 H 1 <1> 0.0594 70 H70 -7.3698 -4.4902 -3.3651 H 1 <1> 0.0594 71 H71 -7.9822 -3.4473 1.0655 H 1 <1> 0.0910 72 H72 -10.0983 -2.1457 1.1736 H 1 <1> 0.0687 73 H73 -11.2209 -1.4635 -0.9542 H 1 <1> 0.0639 74 H74 -10.1810 -2.1111 -3.1334 H 1 <1> 0.0691 75 H75 -6.4863 -0.6997 -4.9070 H 1 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H98 1.9884 2.8913 2.5991 H 1 <1> 0.0620 99 H99 4.8410 0.0361 -2.3695 H 1 <1> 0.0658 100 H100 6.3004 -0.9349 0.0861 H 1 <1> 0.1744 101 H101 10.2138 1.2086 -0.9837 H 1 <1> 0.0594 102 H102 8.8833 2.1104 -1.7970 H 1 <1> 0.0594 103 H103 7.1620 4.9583 1.3683 H 1 <1> 0.0910 104 H104 8.6436 4.7466 3.3541 H 1 <1> 0.0687 105 H105 10.4250 2.9918 3.3653 H 1 <1> 0.0639 106 H106 10.6655 1.4978 1.3756 H 1 <1> 0.0691 107 H107 7.9705 -1.5833 -0.0505 H 1 <1> 0.0472 108 H108 9.6407 -1.2408 -0.5991 H 1 <1> 0.0472 109 H109 9.0517 -0.5876 0.9729 H 1 <1> 0.0472 110 H110 4.3143 -2.6116 -0.9567 H 1 <1> 0.0323 111 H111 5.8067 -3.6609 -2.6366 H 1 <1> 0.0233 112 H112 6.2760 -2.0471 -3.2558 H 1 <1> 0.0233 113 H113 6.7324 -2.5445 -1.5857 H 1 <1> 0.0233 114 H114 2.6295 -1.7292 -2.5287 H 1 <1> 0.0233 115 H115 3.8771 -1.5641 -3.8030 H 1 <1> 0.0233 116 H116 3.4171 -3.1948 -3.1916 H 1 <1> 0.0233 @BOND 1 2 1 1 2 2 59 1 3 2 3 1 4 3 60 1 5 3 4 1 6 3 5 1 7 5 61 1 8 5 6 1 9 5 7 1 10 7 62 1 11 7 8 1 12 8 9 1 13 9 10 2 14 9 11 1 15 11 12 1 16 12 13 1 17 13 14 2 18 13 15 1 19 15 16 1 20 16 17 1 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 22 17 ar 27 15 23 1 28 11 24 1 29 24 25 1 30 24 26 1 31 7 27 1 32 27 28 1 33 28 29 ar 34 29 30 ar 35 30 31 ar 36 31 32 ar 37 32 33 ar 38 33 28 ar 39 2 34 1 40 34 35 1 41 35 36 ar 42 36 37 ar 43 37 38 ar 44 38 39 ar 45 39 40 ar 46 40 35 ar 47 1 41 1 48 41 42 2 49 41 43 1 50 43 44 1 51 44 45 1 52 45 46 2 53 45 47 1 54 47 48 1 55 48 49 1 56 49 50 ar 57 50 51 ar 58 51 52 ar 59 52 53 ar 60 53 54 ar 61 54 49 ar 62 47 55 1 63 43 56 1 64 56 57 1 65 56 58 1 66 1 63 1 67 4 64 1 68 6 65 1 69 8 66 1 70 11 67 1 71 12 68 1 72 16 69 1 73 16 70 1 74 19 71 1 75 20 72 1 76 21 73 1 77 22 74 1 78 23 75 1 79 23 76 1 80 23 77 1 81 24 78 1 82 25 79 1 83 25 80 1 84 25 81 1 85 26 82 1 86 26 83 1 87 26 84 1 88 27 85 1 89 27 86 1 90 29 87 1 91 30 88 1 92 31 89 1 93 32 90 1 94 33 91 1 95 34 92 1 96 34 93 1 97 36 94 1 98 37 95 1 99 38 96 1 100 39 97 1 101 40 98 1 102 43 99 1 103 44 100 1 104 48 101 1 105 48 102 1 106 51 103 1 107 52 104 1 108 53 105 1 109 54 106 1 110 55 107 1 111 55 108 1 112 55 109 1 113 56 110 1 114 57 111 1 115 57 112 1 116 57 113 1 117 58 114 1 118 58 115 1 119 58 116 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 60 63 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:47 2004 @MOLECULE 60 63 1 108 111 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -1.0533 -1.9488 -2.1960 N.am 1 <1> -0.2916 2 C2 -0.5980 -1.9155 -0.7987 C.3 1 <1> 0.0699 3 C3 0.5087 -0.8726 -0.6484 C.3 1 <1> 0.1058 4 O4 0.9493 -0.8378 0.7116 O.3 1 <1> -0.3869 5 C5 -0.0291 0.5015 -1.0449 C.3 1 <1> 0.1058 6 O6 -1.0966 0.8673 -0.1665 O.3 1 <1> -0.3869 7 C7 1.0912 1.5357 -0.9433 C.3 1 <1> 0.0699 8 N8 2.1856 1.1633 -1.8514 N.am 1 <1> -0.2916 9 C9 3.3916 0.8894 -1.3621 C.2 1 <1> 0.2194 10 O10 3.6064 1.0030 -0.1564 O.2 1 <1> -0.3360 11 C11 4.4971 0.4391 -2.2869 C.3 1 <1> 0.1216 12 N12 5.7740 0.4351 -1.5586 N.am 1 <1> -0.2571 13 C13 6.7666 1.2279 -1.9524 C.2 1 <1> 0.3353 14 O14 6.6052 1.9850 -2.8954 O.2 1 <1> -0.2946 15 O15 7.9528 1.1950 -1.3086 O.3 1 <1> -0.2955 16 C16 8.9759 2.0963 -1.7396 C.3 1 <1> 0.0961 17 C17 10.2272 1.8632 -0.9271 C.ar 1 <1> 0.0528 18 N18 10.3978 2.5142 0.2316 N.ar 1 <1> -0.2843 19 C19 11.4923 2.3376 0.9843 C.ar 1 <1> 0.0155 20 C20 12.5028 1.4576 0.5787 C.ar 1 <1> -0.0365 21 C21 12.3545 0.7623 -0.6273 C.ar 1 <1> -0.0506 22 C22 11.1993 0.9688 -1.3908 C.ar 1 <1> -0.0314 23 C23 4.1950 -0.9707 -2.7930 C.3 1 <1> -0.0138 24 C24 5.3168 -1.4294 -3.7203 C.3 1 <1> -0.0600 25 C25 2.8740 -0.9647 -3.5569 C.3 1 <1> -0.0600 26 C26 0.5516 2.9111 -1.3330 C.3 1 <1> -0.0026 27 C27 1.6323 3.9483 -1.1423 C.ar 1 <1> -0.0451 28 C28 1.7999 4.5636 0.1040 C.ar 1 <1> -0.0585 29 C29 2.8019 5.5252 0.2808 C.ar 1 <1> -0.0615 30 C30 3.6364 5.8716 -0.7887 C.ar 1 <1> -0.0617 31 C31 3.4688 5.2562 -2.0350 C.ar 1 <1> -0.0615 32 C32 2.4667 4.2946 -2.2118 C.ar 1 <1> -0.0585 33 C33 -0.0592 -3.2902 -0.4056 C.3 1 <1> -0.0026 34 C34 -1.2131 -4.2125 -0.0928 C.ar 1 <1> -0.0451 35 C35 -1.6079 -4.4143 1.2351 C.ar 1 <1> -0.0585 36 C36 -2.6778 -5.2694 1.5251 C.ar 1 <1> -0.0615 37 C37 -3.3529 -5.9227 0.4871 C.ar 1 <1> -0.0617 38 C38 -2.9581 -5.7210 -0.8408 C.ar 1 <1> -0.0615 39 C39 -1.8882 -4.8659 -1.1308 C.ar 1 <1> -0.0585 40 C40 -2.3128 -1.6412 -2.4925 C.2 1 <1> 0.2194 41 O41 -3.1113 -1.3844 -1.5929 O.2 1 <1> -0.3360 42 C42 -2.7625 -1.6071 -3.9336 C.3 1 <1> 0.1216 43 N43 -4.2264 -1.4847 -3.9874 N.am 1 <1> -0.2571 44 C44 -4.9539 -2.4458 -4.5494 C.2 1 <1> 0.3353 45 O45 -4.4095 -3.4458 -4.9876 O.2 1 <1> -0.2946 46 O46 -6.2948 -2.3148 -4.6350 O.3 1 <1> -0.2955 47 C47 -7.0395 -3.3929 -5.2079 C.3 1 <1> 0.0961 48 C48 -8.5033 -3.0251 -5.2537 C.ar 1 <1> 0.0528 49 N49 -9.2960 -3.3231 -4.2153 N.ar 1 <1> -0.2843 50 C50 -10.6002 -3.0153 -4.2136 C.ar 1 <1> 0.0155 51 C51 -11.1814 -2.3656 -5.3091 C.ar 1 <1> -0.0365 52 C52 -10.3798 -2.0406 -6.4099 C.ar 1 <1> -0.0506 53 C53 -9.0208 -2.3757 -6.3809 C.ar 1 <1> -0.0314 54 C54 -2.1251 -0.4103 -4.6379 C.3 1 <1> -0.0138 55 C55 -2.5867 -0.3706 -6.0919 C.3 1 <1> -0.0600 56 C56 -0.6055 -0.5420 -4.5901 C.3 1 <1> -0.0600 57 H57 -1.4326 -1.6544 -0.1514 H 1 <1> 0.0580 58 H58 1.3444 -1.1351 -1.2938 H 1 <1> 0.0643 59 H59 -0.3976 0.4654 -2.0680 H 1 <1> 0.0643 60 H60 1.4631 1.5682 0.0786 H 1 <1> 0.0580 61 H61 -0.4160 -2.2027 -2.9236 H 1 <1> 0.1792 62 H62 1.2821 -1.6948 0.9509 H 1 <1> 0.2100 63 H63 -1.7889 0.2204 -0.2349 H 1 <1> 0.2100 64 H64 2.0233 1.1159 -2.8370 H 1 <1> 0.1792 65 H65 4.5616 1.1178 -3.1501 H 1 <1> 0.0673 66 H66 5.8963 -0.1637 -0.7671 H 1 <1> 0.1862 67 H67 9.2034 1.9220 -2.8016 H 1 <1> 0.0623 68 H68 8.6443 3.1347 -1.5926 H 1 <1> 0.0623 69 H69 11.5963 2.8814 1.9163 H 1 <1> 0.0910 70 H70 13.3871 1.3167 1.1896 H 1 <1> 0.0687 71 H71 13.1219 0.0750 -0.9646 H 1 <1> 0.0639 72 H72 11.0594 0.4432 -2.3285 H 1 <1> 0.0691 73 H73 4.1076 -1.6622 -1.9421 H 1 <1> 0.0324 74 H74 5.0917 -2.4443 -4.0799 H 1 <1> 0.0233 75 H75 5.3906 -0.7517 -4.5836 H 1 <1> 0.0233 76 H76 6.2715 -1.4464 -3.1742 H 1 <1> 0.0233 77 H77 2.0714 -0.6331 -2.8817 H 1 <1> 0.0233 78 H78 2.9359 -0.2704 -4.4078 H 1 <1> 0.0233 79 H79 2.6438 -1.9785 -3.9161 H 1 <1> 0.0233 80 H80 0.2455 2.9061 -2.3895 H 1 <1> 0.0336 81 H81 -0.3064 3.1696 -0.6951 H 1 <1> 0.0336 82 H82 1.1538 4.2955 0.9321 H 1 <1> 0.0620 83 H83 2.9317 6.0016 1.2458 H 1 <1> 0.0618 84 H84 4.4122 6.6162 -0.6518 H 1 <1> 0.0618 85 H85 4.1149 5.5242 -2.8631 H 1 <1> 0.0618 86 H86 2.3369 3.8182 -3.1768 H 1 <1> 0.0620 87 H87 0.5209 -3.7154 -1.2378 H 1 <1> 0.0336 88 H88 0.5767 -3.2002 0.4874 H 1 <1> 0.0336 89 H89 -1.0852 -3.9084 2.0388 H 1 <1> 0.0620 90 H90 -2.9835 -5.4256 2.5533 H 1 <1> 0.0618 91 H91 -4.1814 -6.5848 0.7116 H 1 <1> 0.0618 92 H92 -3.4808 -6.2269 -1.6445 H 1 <1> 0.0618 93 H93 -1.5825 -4.7097 -2.1590 H 1 <1> 0.0620 94 H94 -2.4457 -2.5277 -4.4455 H 1 <1> 0.0673 95 H95 -4.6753 -0.6788 -3.6014 H 1 <1> 0.1862 96 H96 -6.6886 -3.5856 -6.2324 H 1 <1> 0.0623 97 H97 -6.9188 -4.2974 -4.5938 H 1 <1> 0.0623 98 H98 -11.2111 -3.2718 -3.3557 H 1 <1> 0.0910 99 H99 -12.2367 -2.1178 -5.3050 H 1 <1> 0.0687 100 H100 -10.8046 -1.5375 -7.2710 H 1 <1> 0.0639 101 H101 -8.3778 -2.1356 -7.2200 H 1 <1> 0.0691 102 H102 -2.4149 0.5205 -4.1285 H 1 <1> 0.0324 103 H103 -2.1236 0.4932 -6.5912 H 1 <1> 0.0233 104 H104 -2.2777 -1.2911 -6.6088 H 1 <1> 0.0233 105 H105 -3.6807 -0.2652 -6.1354 H 1 <1> 0.0233 106 H106 -0.2813 -0.5699 -3.5393 H 1 <1> 0.0233 107 H107 -0.2939 -1.4732 -5.0858 H 1 <1> 0.0233 108 H108 -0.1384 0.3215 -5.0862 H 1 <1> 0.0233 @BOND 1 2 1 1 2 2 57 1 3 2 3 1 4 3 58 1 5 3 4 1 6 3 5 1 7 5 59 1 8 5 6 1 9 5 7 1 10 7 60 1 11 7 8 1 12 8 9 1 13 9 10 2 14 9 11 1 15 11 12 1 16 12 13 1 17 13 14 2 18 13 15 1 19 15 16 1 20 16 17 1 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 22 17 ar 27 11 23 1 28 23 24 1 29 23 25 1 30 7 26 1 31 26 27 1 32 27 28 ar 33 28 29 ar 34 29 30 ar 35 30 31 ar 36 31 32 ar 37 32 27 ar 38 2 33 1 39 33 34 1 40 34 35 ar 41 35 36 ar 42 36 37 ar 43 37 38 ar 44 38 39 ar 45 39 34 ar 46 1 40 1 47 40 41 2 48 40 42 1 49 42 43 1 50 43 44 1 51 44 45 2 52 44 46 1 53 46 47 1 54 47 48 1 55 48 49 ar 56 49 50 ar 57 50 51 ar 58 51 52 ar 59 52 53 ar 60 53 48 ar 61 42 54 1 62 54 55 1 63 54 56 1 64 1 61 1 65 4 62 1 66 6 63 1 67 8 64 1 68 11 65 1 69 12 66 1 70 16 67 1 71 16 68 1 72 19 69 1 73 20 70 1 74 21 71 1 75 22 72 1 76 23 73 1 77 24 74 1 78 24 75 1 79 24 76 1 80 25 77 1 81 25 78 1 82 25 79 1 83 26 80 1 84 26 81 1 85 28 82 1 86 29 83 1 87 30 84 1 88 31 85 1 89 32 86 1 90 33 87 1 91 33 88 1 92 35 89 1 93 36 90 1 94 37 91 1 95 38 92 1 96 39 93 1 97 42 94 1 98 43 95 1 99 47 96 1 100 47 97 1 101 50 98 1 102 51 99 1 103 52 100 1 104 53 101 1 105 54 102 1 106 55 103 1 107 55 104 1 108 55 105 1 109 56 106 1 110 56 107 1 111 56 108 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 13 12 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:47 2004 @MOLECULE 13 12 1 32 31 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -1.5454 1.2941 -0.1502 N.am 1 <1> -0.2942 2 C2 -2.9562 1.6277 0.0931 C.3 1 <1> 0.0493 3 C3 -3.8483 0.6994 -0.7298 C.3 1 <1> 0.0637 4 O4 -5.2192 1.0514 -0.5259 O.3 1 <1> -0.3931 5 C5 -0.5858 1.9517 0.4945 C.2 1 <1> 0.2195 6 O6 -0.8796 2.7958 1.3396 O.2 1 <1> -0.3348 7 C7 0.8355 1.6680 0.1950 C.2 1 <1> 0.0134 8 C8 1.8017 2.2445 0.9230 C.2 1 <1> -0.0737 9 C9 3.2518 1.9550 0.6174 C.3 1 <1> -0.0364 10 C10 4.1377 2.6591 1.6412 C.3 1 <1> -0.0618 11 C11 1.1970 0.7289 -0.9308 C.3 1 <1> -0.0213 12 C12 1.1264 -0.7140 -0.4330 C.3 1 <1> -0.0514 13 C13 1.5406 -1.6604 -1.5562 C.3 1 <1> -0.0650 14 H14 -1.3072 0.5727 -0.8005 H 1 <1> 0.1786 15 H15 -3.1923 1.4954 1.1593 H 1 <1> 0.0536 16 H16 -3.1509 2.6676 -0.2079 H 1 <1> 0.0536 17 H17 -3.6093 0.8031 -1.7985 H 1 <1> 0.0577 18 H18 -3.6971 -0.3424 -0.4110 H 1 <1> 0.0577 19 H19 -5.7675 0.4705 -1.0402 H 1 <1> 0.2095 20 H20 1.5410 2.9218 1.7350 H 1 <1> 0.0582 21 H21 3.4356 0.8719 0.6726 H 1 <1> 0.0305 22 H22 3.5030 2.3274 -0.3867 H 1 <1> 0.0305 23 H23 5.1916 2.4432 1.4116 H 1 <1> 0.0233 24 H24 3.9760 3.7460 1.5927 H 1 <1> 0.0233 25 H25 3.9087 2.2906 2.6520 H 1 <1> 0.0233 26 H26 0.4882 0.8536 -1.7627 H 1 <1> 0.0319 27 H27 2.2206 0.9368 -1.2758 H 1 <1> 0.0319 28 H28 1.8112 -0.8492 0.4171 H 1 <1> 0.0266 29 H29 0.0972 -0.9532 -0.1273 H 1 <1> 0.0266 30 H30 1.4870 -2.6962 -1.1898 H 1 <1> 0.0230 31 H31 0.8591 -1.5476 -2.4122 H 1 <1> 0.0230 32 H32 2.5730 -1.4437 -1.8677 H 1 <1> 0.0230 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 1 5 1 5 5 6 2 6 5 7 1 7 7 8 2 8 8 9 1 9 9 10 1 10 7 11 1 11 11 12 1 12 12 13 1 13 1 14 1 14 2 15 1 15 2 16 1 16 3 17 1 17 3 18 1 18 4 19 1 19 8 20 1 20 9 21 1 21 9 22 1 22 10 23 1 23 10 24 1 24 10 25 1 25 11 26 1 26 11 27 1 27 12 28 1 28 12 29 1 29 13 30 1 30 13 31 1 31 13 32 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 62 65 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:47 2004 @MOLECULE 62 65 1 116 119 1 0 0 SMALL GASTEIGER @ATOM 1 N1 2.0946 -0.5868 -1.4268 N.am 1 <1> -0.2917 2 C2 1.0826 0.0540 -2.2789 C.3 1 <1> 0.0699 3 C3 -0.2756 0.0066 -1.5803 C.3 1 <1> 0.1058 4 O4 -1.2421 0.7052 -2.3694 O.3 1 <1> -0.3869 5 C5 -0.1653 0.6677 -0.2071 C.3 1 <1> 0.1058 6 O6 0.1964 2.0419 -0.3673 O.3 1 <1> -0.3869 7 C7 -1.5103 0.5755 0.5120 C.3 1 <1> 0.0699 8 N8 -1.9215 -0.8329 0.6035 N.am 1 <1> -0.2917 9 C9 -3.0412 -1.2385 0.0113 C.2 1 <1> 0.2180 10 O10 -3.7563 -0.4267 -0.5740 O.2 1 <1> -0.3361 11 C11 -3.4346 -2.6956 0.0576 C.3 1 <1> 0.1148 12 N12 -4.7937 -2.8536 -0.4797 N.am 1 <1> -0.2802 13 C13 -5.7561 -3.3619 0.2848 C.2 1 <1> 0.2751 14 O14 -5.5143 -3.6696 1.4719 O.2 1 <1> -0.3317 15 N15 -6.9757 -3.5427 -0.2139 N.am 1 <1> -0.2750 16 C16 -8.0510 -4.0614 0.6437 C.3 1 <1> 0.0707 17 C17 -8.7986 -2.9071 1.2673 C.ar 1 <1> 0.0501 18 N18 -8.3732 -2.3893 2.4276 N.ar 1 <1> -0.2844 19 C19 -9.0060 -1.3651 3.0160 C.ar 1 <1> 0.0155 20 C20 -10.1441 -0.7981 2.4301 C.ar 1 <1> -0.0365 21 C21 -10.6139 -1.3167 1.2176 C.ar 1 <1> -0.0506 22 C22 -9.9304 -2.3870 0.6282 C.ar 1 <1> -0.0315 23 C23 -7.2484 -3.2240 -1.6228 C.3 1 <1> 0.0157 24 C24 -2.4561 -3.5143 -0.7834 C.3 1 <1> -0.0150 25 C25 -2.8619 -4.9849 -0.7481 C.3 1 <1> -0.0601 26 C26 -1.0473 -3.3616 -0.2171 C.3 1 <1> -0.0601 27 C27 -1.3774 1.1596 1.9177 C.3 1 <1> -0.0026 28 C28 -2.7492 1.4797 2.4615 C.ar 1 <1> -0.0451 29 C29 -3.2723 2.7712 2.3256 C.ar 1 <1> -0.0585 30 C30 -4.5442 3.0679 2.8298 C.ar 1 <1> -0.0615 31 C31 -5.2930 2.0732 3.4700 C.ar 1 <1> -0.0617 32 C32 -4.7699 0.7817 3.6059 C.ar 1 <1> -0.0615 33 C33 -3.4980 0.4850 3.1017 C.ar 1 <1> -0.0585 34 C34 0.9957 -0.6876 -3.6121 C.3 1 <1> -0.0026 35 C35 2.3134 -0.5703 -4.3401 C.ar 1 <1> -0.0451 36 C36 2.4980 0.4360 -5.2957 C.ar 1 <1> -0.0585 37 C37 3.7197 0.5448 -5.9707 C.ar 1 <1> -0.0615 38 C38 4.7568 -0.3528 -5.6901 C.ar 1 <1> -0.0617 39 C39 4.5722 -1.3591 -4.7345 C.ar 1 <1> -0.0615 40 C40 3.3505 -1.4679 -4.0595 C.ar 1 <1> -0.0585 41 C41 3.1261 0.1197 -0.9733 C.2 1 <1> 0.2180 42 O42 3.2580 1.2971 -1.3040 O.2 1 <1> -0.3361 43 C43 4.1352 -0.5234 -0.0524 C.3 1 <1> 0.1148 44 N44 5.2740 0.3864 0.1386 N.am 1 <1> -0.2802 45 C45 6.4912 0.0194 -0.2522 C.2 1 <1> 0.2751 46 O46 6.6605 -1.0830 -0.8166 O.2 1 <1> -0.3317 47 N47 7.5281 0.8254 -0.0425 N.am 1 <1> -0.2750 48 C48 8.8657 0.4403 -0.5154 C.3 1 <1> 0.0707 49 C49 9.0900 0.9986 -1.9004 C.ar 1 <1> 0.0501 50 N50 8.7084 0.2903 -2.9720 N.ar 1 <1> -0.2844 51 C51 8.8881 0.7473 -4.2188 C.ar 1 <1> 0.0155 52 C52 9.4867 1.9928 -4.4429 C.ar 1 <1> -0.0365 53 C53 9.8965 2.7572 -3.3439 C.ar 1 <1> -0.0506 54 C54 9.6948 2.2518 -2.0540 C.ar 1 <1> -0.0315 55 C55 7.3367 2.1012 0.6621 C.3 1 <1> 0.0157 56 C56 3.4813 -0.8113 1.2983 C.3 1 <1> -0.0150 57 C57 4.5050 -1.4484 2.2336 C.3 1 <1> -0.0601 58 C58 2.3078 -1.7669 1.1019 C.3 1 <1> -0.0601 59 H59 1.3624 1.0900 -2.4578 H 1 <1> 0.0580 60 H60 -0.5857 -1.0293 -1.4603 H 1 <1> 0.0643 61 H61 0.5958 0.1585 0.3804 H 1 <1> 0.0643 62 H62 -2.2583 1.1363 -0.0445 H 1 <1> 0.0580 63 H63 2.0075 -1.5540 -1.1881 H 1 <1> 0.1792 64 H64 -1.3053 0.2890 -3.2210 H 1 <1> 0.2100 65 H65 1.0330 2.0914 -0.8148 H 1 <1> 0.2100 66 H66 -1.3594 -1.4860 1.1110 H 1 <1> 0.1792 67 H67 -3.3985 -3.0593 1.0951 H 1 <1> 0.0658 68 H68 -4.9947 -2.5789 -1.4200 H 1 <1> 0.1744 69 H69 -8.7534 -4.6570 0.0422 H 1 <1> 0.0594 70 H70 -7.6228 -4.6823 1.4444 H 1 <1> 0.0594 71 H71 -8.6331 -0.9718 3.9548 H 1 <1> 0.0910 72 H72 -10.6541 0.0303 2.9083 H 1 <1> 0.0687 73 H73 -11.4929 -0.8962 0.7426 H 1 <1> 0.0639 74 H74 -10.2730 -2.8073 -0.3104 H 1 <1> 0.0691 75 H75 -6.3249 -2.8528 -2.0912 H 1 <1> 0.0472 76 H76 -7.5812 -4.1278 -2.1542 H 1 <1> 0.0472 77 H77 -8.0216 -2.4444 -1.6882 H 1 <1> 0.0472 78 H78 -2.4606 -3.1504 -1.8214 H 1 <1> 0.0323 79 H79 -2.1530 -5.5667 -1.3555 H 1 <1> 0.0233 80 H80 -2.8358 -5.3565 0.2869 H 1 <1> 0.0233 81 H81 -3.8729 -5.1051 -1.1644 H 1 <1> 0.0233 82 H82 -0.7628 -2.2994 -0.2462 H 1 <1> 0.0233 83 H83 -1.0223 -3.7106 0.8257 H 1 <1> 0.0233 84 H84 -0.3346 -3.9400 -0.8233 H 1 <1> 0.0233 85 H85 -0.8932 0.4281 2.5813 H 1 <1> 0.0336 86 H86 -0.7836 2.0848 1.8826 H 1 <1> 0.0336 87 H87 -2.6925 3.5414 1.8300 H 1 <1> 0.0620 88 H88 -4.9492 4.0679 2.7245 H 1 <1> 0.0618 89 H89 -6.2778 2.3030 3.8605 H 1 <1> 0.0618 90 H90 -5.3497 0.0115 4.1015 H 1 <1> 0.0618 91 H91 -3.0930 -0.5150 3.2070 H 1 <1> 0.0620 92 H92 0.7810 -1.7516 -3.4338 H 1 <1> 0.0336 93 H93 0.2044 -0.2445 -4.2345 H 1 <1> 0.0336 94 H94 1.6950 1.1310 -5.5130 H 1 <1> 0.0620 95 H95 3.8626 1.3240 -6.7106 H 1 <1> 0.0618 96 H96 5.7027 -0.2686 -6.2128 H 1 <1> 0.0618 97 H97 5.3752 -2.0541 -4.5172 H 1 <1> 0.0618 98 H98 3.2076 -2.2471 -3.3196 H 1 <1> 0.0620 99 H99 4.4840 -1.4726 -0.4852 H 1 <1> 0.0658 100 H100 5.1335 1.2812 0.5624 H 1 <1> 0.1744 101 H101 9.6319 0.8472 0.1608 H 1 <1> 0.0594 102 H102 8.9456 -0.6560 -0.5563 H 1 <1> 0.0594 103 H103 8.5668 0.1467 -5.0621 H 1 <1> 0.0910 104 H104 9.6308 2.3600 -5.4526 H 1 <1> 0.0687 105 H105 10.3626 3.7250 -3.4894 H 1 <1> 0.0639 106 H106 10.0028 2.8232 -1.1858 H 1 <1> 0.0691 107 H107 6.2755 2.2054 0.9322 H 1 <1> 0.0472 108 H108 7.9431 2.1176 1.5797 H 1 <1> 0.0472 109 H109 7.6236 2.9377 0.0080 H 1 <1> 0.0472 110 H110 3.1050 0.1241 1.7380 H 1 <1> 0.0323 111 H111 4.0264 -1.6522 3.2028 H 1 <1> 0.0233 112 H112 4.8654 -2.3956 1.8059 H 1 <1> 0.0233 113 H113 5.3499 -0.7614 2.3888 H 1 <1> 0.0233 114 H114 1.5751 -1.3003 0.4270 H 1 <1> 0.0233 115 H115 2.6607 -2.7069 0.6527 H 1 <1> 0.0233 116 H116 1.8247 -1.9714 2.0687 H 1 <1> 0.0233 @BOND 1 2 1 1 2 2 59 1 3 2 3 1 4 3 60 1 5 3 4 1 6 3 5 1 7 5 61 1 8 5 6 1 9 5 7 1 10 7 62 1 11 7 8 1 12 8 9 1 13 9 10 2 14 9 11 1 15 11 12 1 16 12 13 1 17 13 14 2 18 13 15 1 19 15 16 1 20 16 17 1 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 22 17 ar 27 15 23 1 28 11 24 1 29 24 25 1 30 24 26 1 31 7 27 1 32 27 28 1 33 28 29 ar 34 29 30 ar 35 30 31 ar 36 31 32 ar 37 32 33 ar 38 33 28 ar 39 2 34 1 40 34 35 1 41 35 36 ar 42 36 37 ar 43 37 38 ar 44 38 39 ar 45 39 40 ar 46 40 35 ar 47 1 41 1 48 41 42 2 49 41 43 1 50 43 44 1 51 44 45 1 52 45 46 2 53 45 47 1 54 47 48 1 55 48 49 1 56 49 50 ar 57 50 51 ar 58 51 52 ar 59 52 53 ar 60 53 54 ar 61 54 49 ar 62 47 55 1 63 43 56 1 64 56 57 1 65 56 58 1 66 1 63 1 67 4 64 1 68 6 65 1 69 8 66 1 70 11 67 1 71 12 68 1 72 16 69 1 73 16 70 1 74 19 71 1 75 20 72 1 76 21 73 1 77 22 74 1 78 23 75 1 79 23 76 1 80 23 77 1 81 24 78 1 82 25 79 1 83 25 80 1 84 25 81 1 85 26 82 1 86 26 83 1 87 26 84 1 88 27 85 1 89 27 86 1 90 29 87 1 91 30 88 1 92 31 89 1 93 32 90 1 94 33 91 1 95 34 92 1 96 34 93 1 97 36 94 1 98 37 95 1 99 38 96 1 100 39 97 1 101 40 98 1 102 43 99 1 103 44 100 1 104 48 101 1 105 48 102 1 106 51 103 1 107 52 104 1 108 53 105 1 109 54 106 1 110 55 107 1 111 55 108 1 112 55 109 1 113 56 110 1 114 57 111 1 115 57 112 1 116 57 113 1 117 58 114 1 118 58 115 1 119 58 116 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 57 60 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:47 2004 @MOLECULE 57 60 1 105 108 1 0 0 SMALL 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0.0155 22 C22 -7.0083 0.8574 -4.2703 C.ar 1 <1> -0.0314 23 C23 0.3820 0.4408 -3.8100 C.3 1 <1> -0.0138 24 C24 -0.3682 1.1350 -4.9431 C.3 1 <1> -0.0600 25 C25 1.6986 -0.1198 -4.3400 C.3 1 <1> -0.0600 26 C26 1.9897 -4.0694 -1.0364 C.3 1 <1> -0.0026 27 C27 2.4435 -4.6749 0.2703 C.ar 1 <1> -0.0451 28 C28 3.8091 -4.7522 0.5692 C.ar 1 <1> -0.0585 29 C29 4.2299 -5.3136 1.7807 C.ar 1 <1> -0.0615 30 C30 3.2851 -5.7979 2.6933 C.ar 1 <1> -0.0617 31 C31 1.9195 -5.7207 2.3944 C.ar 1 <1> -0.0615 32 C32 1.4988 -5.1592 1.1829 C.ar 1 <1> -0.0585 33 C33 4.4638 1.3439 0.8611 C.3 1 <1> 0.0180 34 C34 5.7280 2.1477 0.6724 C.ar 1 <1> -0.0420 35 C35 6.8453 1.8944 1.4771 C.ar 1 <1> -0.0584 36 C36 8.0174 2.6397 1.3021 C.ar 1 <1> -0.0615 37 C37 8.0723 3.6383 0.3224 C.ar 1 <1> -0.0617 38 C38 6.9550 3.8916 -0.4823 C.ar 1 <1> -0.0615 39 C39 5.7829 3.1463 -0.3073 C.ar 1 <1> -0.0584 40 C40 6.5211 -0.8646 -0.8532 C.3 1 <1> 0.0790 41 C41 7.8771 -0.2700 -0.4754 C.3 1 <1> 0.0113 42 C42 8.2106 0.8787 -1.4231 C.3 1 <1> -0.0564 43 C43 8.9527 -1.3471 -0.5833 C.3 1 <1> -0.0564 44 C44 6.6929 -2.3209 -1.2134 C.2 1 <1> 0.3041 45 O45 7.0248 -3.1257 -0.3586 O.2 1 <1> -0.2901 46 O46 6.4792 -2.7324 -2.4813 O.3 1 <1> -0.2939 47 C47 6.7247 -4.1066 -2.7915 C.3 1 <1> 0.0834 48 C48 6.4697 -4.3443 -4.2607 C.ar 1 <1> -0.0120 49 C49 5.1876 -4.6762 -4.7146 C.ar 1 <1> -0.0313 50 C50 4.9906 -4.8892 -6.0856 C.ar 1 <1> 0.0155 51 N51 6.0114 -4.7772 -6.9464 N.ar 1 <1> -0.2897 52 C52 7.2506 -4.4612 -6.5461 C.ar 1 <1> 0.0155 53 C53 7.5119 -4.2362 -5.1893 C.ar 1 <1> -0.0313 54 H54 4.6071 0.4768 -1.1021 H 1 <1> 0.0881 55 H55 2.9523 -0.8090 1.1026 H 1 <1> 0.0677 56 H56 3.8821 -2.6506 -0.0942 H 1 <1> 0.0644 57 H57 1.2623 -2.3161 -0.0245 H 1 <1> 0.0580 58 H58 6.1002 -0.3614 1.0717 H 1 <1> 0.2031 59 H59 5.2493 -1.6631 0.5182 H 1 <1> 0.2031 60 H60 2.0444 0.9727 -0.0622 H 1 <1> 0.2102 61 H61 4.7644 -1.3890 -1.8222 H 1 <1> 0.2100 62 H62 1.7045 -2.1388 -2.9895 H 1 <1> 0.1792 63 H63 -0.5425 -1.4892 -4.0206 H 1 <1> 0.0673 64 H64 -1.9231 0.5572 -2.2859 H 1 <1> 0.1862 65 H65 -5.1353 -0.8753 -4.9416 H 1 <1> 0.0589 66 H66 -5.3049 -1.9358 -3.4954 H 1 <1> 0.0589 67 H67 -6.8222 -1.2969 -1.6437 H 1 <1> 0.0691 68 H68 -8.9037 -0.0600 -1.0612 H 1 <1> 0.0910 69 H69 -8.5820 2.3127 -4.5114 H 1 <1> 0.0910 70 H70 -6.4936 1.1374 -5.1823 H 1 <1> 0.0691 71 H71 0.6024 1.1632 -3.0104 H 1 <1> 0.0324 72 H72 0.2528 1.9541 -5.3347 H 1 <1> 0.0233 73 H73 -0.5694 0.4191 -5.7536 H 1 <1> 0.0233 74 H74 -1.3143 1.5512 -4.5669 H 1 <1> 0.0233 75 H75 2.2326 -0.6181 -3.5175 H 1 <1> 0.0233 76 H76 1.5008 -0.8537 -5.1351 H 1 <1> 0.0233 77 H77 2.3239 0.6967 -4.7303 H 1 <1> 0.0233 78 H78 1.0070 -4.4873 -1.3001 H 1 <1> 0.0336 79 H79 2.7240 -4.3163 -1.8172 H 1 <1> 0.0336 80 H80 4.5406 -4.3773 -0.1375 H 1 <1> 0.0620 81 H81 5.2872 -5.3733 2.0121 H 1 <1> 0.0618 82 H82 3.6109 -6.2327 3.6313 H 1 <1> 0.0618 83 H83 1.1879 -6.0957 3.1010 H 1 <1> 0.0618 84 H84 0.4415 -5.0994 0.9515 H 1 <1> 0.0620 85 H85 3.5983 1.9822 0.6299 H 1 <1> 0.0369 86 H86 4.4107 1.0040 1.9059 H 1 <1> 0.0369 87 H87 6.8028 1.1212 2.2357 H 1 <1> 0.0620 88 H88 8.8825 2.4436 1.9252 H 1 <1> 0.0618 89 H89 8.9799 4.2154 0.1869 H 1 <1> 0.0618 90 H90 6.9975 4.6648 -1.2409 H 1 <1> 0.0618 91 H91 4.9178 3.3424 -0.9304 H 1 <1> 0.0620 92 H92 6.1091 -0.3321 -1.7230 H 1 <1> 0.1033 93 H93 7.8481 0.0973 0.5610 H 1 <1> 0.0362 94 H94 9.1874 1.3008 -1.1444 H 1 <1> 0.0235 95 H95 8.2624 0.5085 -2.4576 H 1 <1> 0.0235 96 H96 7.4451 1.6646 -1.3439 H 1 <1> 0.0235 97 H97 8.7048 -2.1707 0.1025 H 1 <1> 0.0235 98 H98 8.9918 -1.7365 -1.6113 H 1 <1> 0.0235 99 H99 9.9310 -0.9297 -0.3029 H 1 <1> 0.0235 100 H100 7.7715 -4.3585 -2.5666 H 1 <1> 0.0598 101 H101 6.0503 -4.7477 -2.2049 H 1 <1> 0.0598 102 H102 4.3620 -4.7668 -4.0180 H 1 <1> 0.0691 103 H103 4.0038 -5.1468 -6.4530 H 1 <1> 0.0910 104 H104 8.0507 -4.3798 -7.2729 H 1 <1> 0.0910 105 H105 8.5127 -3.9805 -4.8605 H 1 <1> 0.0691 @BOND 1 2 1 1 2 2 54 1 3 2 3 1 4 3 55 1 5 3 4 1 6 3 5 1 7 5 56 1 8 5 6 1 9 5 7 1 10 7 57 1 11 7 8 1 12 8 9 1 13 9 10 2 14 9 11 1 15 11 12 1 16 12 13 1 17 13 14 2 18 13 15 1 19 15 16 1 20 16 17 1 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 22 17 ar 27 11 23 1 28 23 24 1 29 23 25 1 30 7 26 1 31 26 27 1 32 27 28 ar 33 28 29 ar 34 29 30 ar 35 30 31 ar 36 31 32 ar 37 32 27 ar 38 2 33 1 39 33 34 1 40 34 35 ar 41 35 36 ar 42 36 37 ar 43 37 38 ar 44 38 39 ar 45 39 34 ar 46 1 40 1 47 40 41 1 48 41 42 1 49 41 43 1 50 40 44 1 51 44 45 2 52 44 46 1 53 46 47 1 54 47 48 1 55 48 49 ar 56 49 50 ar 57 50 51 ar 58 51 52 ar 59 52 53 ar 60 53 48 ar 61 1 58 1 62 1 59 1 63 4 60 1 64 6 61 1 65 8 62 1 66 11 63 1 67 12 64 1 68 16 65 1 69 16 66 1 70 18 67 1 71 19 68 1 72 21 69 1 73 22 70 1 74 23 71 1 75 24 72 1 76 24 73 1 77 24 74 1 78 25 75 1 79 25 76 1 80 25 77 1 81 26 78 1 82 26 79 1 83 28 80 1 84 29 81 1 85 30 82 1 86 31 83 1 87 32 84 1 88 33 85 1 89 33 86 1 90 35 87 1 91 36 88 1 92 37 89 1 93 38 90 1 94 39 91 1 95 40 92 1 96 41 93 1 97 42 94 1 98 42 95 1 99 42 96 1 100 43 97 1 101 43 98 1 102 43 99 1 103 47 100 1 104 47 101 1 105 49 102 1 106 50 103 1 107 52 104 1 108 53 105 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 62 65 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:47 2004 @MOLECULE 62 65 1 116 119 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.6093 1.4351 0.4950 N.am 1 <1> -0.2917 2 C2 1.2317 0.0144 0.4981 C.3 1 <1> 0.0699 3 C3 0.0539 -0.2015 -0.4512 C.3 1 <1> 0.1058 4 O4 -1.1621 -0.2449 0.3001 O.3 1 <1> -0.3869 5 C5 0.2379 -1.5212 -1.1990 C.3 1 <1> 0.1058 6 O6 1.4940 -1.5108 -1.8823 O.3 1 <1> -0.3869 7 C7 -0.8921 -1.6938 -2.2130 C.3 1 <1> 0.0699 8 N8 -0.6365 -0.8396 -3.3817 N.am 1 <1> -0.2917 9 C9 -1.3197 0.2902 -3.5417 C.2 1 <1> 0.2180 10 O10 -2.1373 0.6401 -2.6921 O.2 1 <1> -0.3361 11 C11 -1.0917 1.1434 -4.7666 C.3 1 <1> 0.1148 12 N12 -2.3123 1.9054 -5.0671 N.am 1 <1> -0.2802 13 C13 -2.9258 1.7444 -6.2362 C.2 1 <1> 0.2751 14 O14 -2.6106 0.7916 -6.9814 O.2 1 <1> -0.3317 15 N15 -3.8745 2.5972 -6.6123 N.am 1 <1> -0.2750 16 C16 -4.8565 2.2013 -7.6320 C.3 1 <1> 0.0707 17 C17 -6.0678 1.6021 -6.9585 C.ar 1 <1> 0.0501 18 N18 -6.0954 0.2904 -6.6856 N.ar 1 <1> -0.2844 19 C19 -7.1495 -0.2830 -6.0892 C.ar 1 <1> 0.0155 20 C20 -8.2672 0.4791 -5.7287 C.ar 1 <1> -0.0365 21 C21 -8.2693 1.8525 -6.0002 C.ar 1 <1> -0.0506 22 C22 -7.1527 2.4215 -6.6244 C.ar 1 <1> -0.0315 23 C23 -3.9412 3.9357 -6.0082 C.3 1 <1> 0.0157 24 C24 0.0616 2.1112 -4.5056 C.3 1 <1> -0.0150 25 C25 0.2844 2.9815 -5.7392 C.3 1 <1> -0.0601 26 C26 1.3315 1.3201 -4.2052 C.3 1 <1> -0.0601 27 C27 -0.9608 -3.1548 -2.6553 C.3 1 <1> -0.0026 28 C28 -1.2928 -4.0253 -1.4670 C.ar 1 <1> -0.0451 29 C29 -0.2643 -4.6077 -0.7168 C.ar 1 <1> -0.0585 30 C30 -0.5721 -5.4148 0.3850 C.ar 1 <1> -0.0615 31 C31 -1.9085 -5.6396 0.7364 C.ar 1 <1> -0.0617 32 C32 -2.9371 -5.0572 -0.0139 C.ar 1 <1> -0.0615 33 C33 -2.6292 -4.2501 -1.1156 C.ar 1 <1> -0.0585 34 C34 0.8294 -0.4026 1.9120 C.3 1 <1> -0.0026 35 C35 1.9401 -0.0556 2.8743 C.ar 1 <1> -0.0451 36 C36 3.2154 -0.6061 2.6992 C.ar 1 <1> -0.0585 37 C37 4.2452 -0.2844 3.5915 C.ar 1 <1> -0.0615 38 C38 3.9997 0.5878 4.6587 C.ar 1 <1> -0.0617 39 C39 2.7244 1.1383 4.8338 C.ar 1 <1> -0.0615 40 C40 1.6946 0.8166 3.9415 C.ar 1 <1> -0.0585 41 C41 2.7093 1.8294 -0.1403 C.2 1 <1> 0.2180 42 O42 3.3201 1.0407 -0.8597 O.2 1 <1> -0.3361 43 C43 3.2081 3.2454 0.0217 C.3 1 <1> 0.1148 44 N44 4.6371 3.3035 -0.3181 N.am 1 <1> -0.2802 45 C45 5.5257 3.6641 0.6034 C.2 1 <1> 0.2751 46 O46 5.1885 3.7284 1.8054 O.2 1 <1> -0.3317 47 N47 6.7731 3.9563 0.2461 N.am 1 <1> -0.2750 48 C48 7.8540 3.9039 1.2409 C.3 1 <1> 0.0707 49 C49 8.4817 2.5305 1.2303 C.ar 1 <1> 0.0501 50 N50 7.9722 1.5612 2.0026 N.ar 1 <1> -0.2844 51 C51 8.4974 0.3286 2.0243 C.ar 1 <1> 0.0155 52 C52 9.6072 0.0118 1.2318 C.ar 1 <1> -0.0365 53 C53 10.1629 1.0028 0.4137 C.ar 1 <1> -0.0506 54 C54 9.5910 2.2806 0.4137 C.ar 1 <1> -0.0315 55 C55 7.0707 4.3317 -1.1437 C.3 1 <1> 0.0157 56 C56 2.4253 4.1708 -0.9088 C.3 1 <1> -0.0150 57 C57 3.0124 5.5776 -0.8390 C.3 1 <1> -0.0601 58 C58 0.9623 4.2080 -0.4763 C.3 1 <1> -0.0601 59 H59 2.0772 -0.5863 0.1695 H 1 <1> 0.0580 60 H60 0.0095 0.6174 -1.1661 H 1 <1> 0.0643 61 H61 0.2177 -2.3459 -0.4897 H 1 <1> 0.0643 62 H62 -1.8370 -1.4087 -1.7551 H 1 <1> 0.0580 63 H63 1.0392 2.1051 0.9705 H 1 <1> 0.1792 64 H64 -1.2698 0.5782 0.7620 H 1 <1> 0.2100 65 H65 2.1913 -1.4032 -1.2461 H 1 <1> 0.2100 66 H66 0.0511 -1.1080 -4.0564 H 1 <1> 0.1792 67 H67 -0.8297 0.5048 -5.6230 H 1 <1> 0.0658 68 H68 -2.6814 2.5448 -4.3926 H 1 <1> 0.1744 69 H69 -5.1703 3.0831 -8.2099 H 1 <1> 0.0594 70 H70 -4.4148 1.4505 -8.3036 H 1 <1> 0.0594 71 H71 -7.1367 -1.3473 -5.8839 H 1 <1> 0.0910 72 H72 -9.1186 0.0126 -5.2464 H 1 <1> 0.0687 73 H73 -9.1219 2.4656 -5.7314 H 1 <1> 0.0639 74 H74 -7.1285 3.4823 -6.8460 H 1 <1> 0.0691 75 H75 -3.1279 4.0385 -5.2747 H 1 <1> 0.0472 76 H76 -3.8215 4.7045 -6.7857 H 1 <1> 0.0472 77 H77 -4.9051 4.0680 -5.4951 H 1 <1> 0.0472 78 H78 -0.1725 2.7458 -3.6382 H 1 <1> 0.0323 79 H79 1.1156 3.6747 -5.5430 H 1 <1> 0.0233 80 H80 0.5409 2.3499 -6.6025 H 1 <1> 0.0233 81 H81 -0.6234 3.5633 -5.9567 H 1 <1> 0.0233 82 H82 1.1625 0.6959 -3.3153 H 1 <1> 0.0233 83 H83 1.5786 0.6697 -5.0572 H 1 <1> 0.0233 84 H84 2.1648 2.0099 -4.0058 H 1 <1> 0.0233 85 H85 -1.7451 -3.2776 -3.4167 H 1 <1> 0.0336 86 H86 0.0114 -3.4667 -3.0646 H 1 <1> 0.0336 87 H87 0.7705 -4.4338 -0.9890 H 1 <1> 0.0620 88 H88 0.2243 -5.8656 0.9660 H 1 <1> 0.0618 89 H89 -2.1469 -6.2646 1.5894 H 1 <1> 0.0618 90 H90 -3.9719 -5.2312 0.2582 H 1 <1> 0.0618 91 H91 -3.4256 -3.7992 -1.6966 H 1 <1> 0.0620 92 H92 -0.0830 0.1328 2.2134 H 1 <1> 0.0336 93 H93 0.6556 -1.4882 1.9455 H 1 <1> 0.0336 94 H94 3.4055 -1.2814 1.8728 H 1 <1> 0.0620 95 H95 5.2326 -0.7107 3.4560 H 1 <1> 0.0618 96 H96 4.7971 0.8369 5.3495 H 1 <1> 0.0618 97 H97 2.5343 1.8136 5.6602 H 1 <1> 0.0618 98 H98 0.7072 1.2429 4.0770 H 1 <1> 0.0620 99 H99 3.0571 3.5781 1.0592 H 1 <1> 0.0658 100 H100 4.9411 3.0719 -1.2422 H 1 <1> 0.1744 101 H101 8.6244 4.6493 0.9943 H 1 <1> 0.0594 102 H102 7.4479 4.1020 2.2438 H 1 <1> 0.0594 103 H103 8.0587 -0.4306 2.6617 H 1 <1> 0.0910 104 H104 10.0300 -0.9861 1.2513 H 1 <1> 0.0687 105 H105 11.0223 0.7841 -0.2098 H 1 <1> 0.0639 106 H106 10.0017 3.0661 -0.2103 H 1 <1> 0.0691 107 H107 6.1385 4.3126 -1.7273 H 1 <1> 0.0472 108 H108 7.4926 5.3470 -1.1759 H 1 <1> 0.0472 109 H109 7.7820 3.6159 -1.5815 H 1 <1> 0.0472 110 H110 2.4787 3.7946 -1.9411 H 1 <1> 0.0323 111 H111 2.4436 6.2368 -1.5112 H 1 <1> 0.0233 112 H112 2.9390 5.9641 0.1882 H 1 <1> 0.0233 113 H113 4.0646 5.5613 -1.1593 H 1 <1> 0.0233 114 H114 0.5471 3.1907 -0.5295 H 1 <1> 0.0233 115 H115 0.8863 4.5721 0.5589 H 1 <1> 0.0233 116 H116 0.3892 4.8643 -1.1477 H 1 <1> 0.0233 @BOND 1 2 1 1 2 2 59 1 3 2 3 1 4 3 60 1 5 3 4 1 6 3 5 1 7 5 61 1 8 5 6 1 9 5 7 1 10 7 62 1 11 7 8 1 12 8 9 1 13 9 10 2 14 9 11 1 15 11 12 1 16 12 13 1 17 13 14 2 18 13 15 1 19 15 16 1 20 16 17 1 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 22 17 ar 27 15 23 1 28 11 24 1 29 24 25 1 30 24 26 1 31 7 27 1 32 27 28 1 33 28 29 ar 34 29 30 ar 35 30 31 ar 36 31 32 ar 37 32 33 ar 38 33 28 ar 39 2 34 1 40 34 35 1 41 35 36 ar 42 36 37 ar 43 37 38 ar 44 38 39 ar 45 39 40 ar 46 40 35 ar 47 1 41 1 48 41 42 2 49 41 43 1 50 43 44 1 51 44 45 1 52 45 46 2 53 45 47 1 54 47 48 1 55 48 49 1 56 49 50 ar 57 50 51 ar 58 51 52 ar 59 52 53 ar 60 53 54 ar 61 54 49 ar 62 47 55 1 63 43 56 1 64 56 57 1 65 56 58 1 66 1 63 1 67 4 64 1 68 6 65 1 69 8 66 1 70 11 67 1 71 12 68 1 72 16 69 1 73 16 70 1 74 19 71 1 75 20 72 1 76 21 73 1 77 22 74 1 78 23 75 1 79 23 76 1 80 23 77 1 81 24 78 1 82 25 79 1 83 25 80 1 84 25 81 1 85 26 82 1 86 26 83 1 87 26 84 1 88 27 85 1 89 27 86 1 90 29 87 1 91 30 88 1 92 31 89 1 93 32 90 1 94 33 91 1 95 34 92 1 96 34 93 1 97 36 94 1 98 37 95 1 99 38 96 1 100 39 97 1 101 40 98 1 102 43 99 1 103 44 100 1 104 48 101 1 105 48 102 1 106 51 103 1 107 52 104 1 108 53 105 1 109 54 106 1 110 55 107 1 111 55 108 1 112 55 109 1 113 56 110 1 114 57 111 1 115 57 112 1 116 57 113 1 117 58 114 1 118 58 115 1 119 58 116 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 19 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:47 2004 @MOLECULE 19 19 1 28 28 1 0 0 SMALL GASTEIGER @ATOM 1 F1 4.7744 2.3943 -2.3077 F 1 <1> -0.1664 2 C2 4.6136 2.1715 -1.0064 C.3 1 <1> 0.4148 3 F3 4.6065 3.3313 -0.3555 F 1 <1> -0.1664 4 F4 5.6141 1.4180 -0.5587 F 1 <1> -0.1664 5 C5 3.3034 1.4570 -0.7762 C.ar 1 <1> 0.0472 6 C6 2.2405 1.6392 -1.6690 C.ar 1 <1> -0.0555 7 C7 1.0257 0.9768 -1.4556 C.ar 1 <1> -0.0406 8 C8 0.8739 0.1322 -0.3494 C.ar 1 <1> 0.0538 9 C9 1.9368 -0.0499 0.5433 C.ar 1 <1> -0.0406 10 C10 3.1515 0.6125 0.3299 C.ar 1 <1> -0.0555 11 N11 -0.3539 -0.5372 -0.1337 N.am 1 <1> -0.2545 12 C12 -1.3219 0.0558 0.5592 C.2 1 <1> 0.2646 13 O13 -1.1586 1.1952 0.9928 O.2 1 <1> -0.3237 14 C14 -2.5957 -0.6554 0.8087 C.2 1 <1> 0.1731 15 C15 -3.5814 -0.0476 1.4830 C.2 1 <1> 0.0805 16 O16 -4.7605 -0.7059 1.7139 O.3 1 <1> -0.3681 17 C17 -3.3926 1.3628 1.9883 C.3 1 <1> -0.0107 18 C18 -2.7770 -2.0097 0.3235 C.1 1 <1> 0.1189 19 N19 -2.9221 -3.0931 -0.0646 N.1 1 <1> -0.2355 20 H20 2.3581 2.2931 -2.5255 H 1 <1> 0.0582 21 H21 0.2027 1.1179 -2.1468 H 1 <1> 0.0600 22 H22 1.8192 -0.7038 1.3998 H 1 <1> 0.0600 23 H23 3.9745 0.4715 1.0212 H 1 <1> 0.0582 24 H24 -0.4938 -1.4562 -0.5023 H 1 <1> 0.2007 25 H25 -5.3433 -0.1349 2.2005 H 1 <1> 0.1984 26 H26 -4.3063 1.6811 2.5115 H 1 <1> 0.0318 27 H27 -2.5466 1.3996 2.6904 H 1 <1> 0.0318 28 H28 -3.2086 2.0425 1.1433 H 1 <1> 0.0318 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 5 ar 11 8 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 14 15 2 16 15 16 1 17 15 17 1 18 14 18 1 19 18 19 3 20 6 20 1 21 7 21 1 22 9 22 1 23 10 23 1 24 11 24 1 25 16 25 1 26 17 26 1 27 17 27 1 28 17 28 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 19 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:47 2004 @MOLECULE 19 19 1 28 28 1 0 0 SMALL GASTEIGER @ATOM 1 F1 4.7744 2.3943 -2.3077 F 1 <1> -0.1664 2 C2 4.6136 2.1715 -1.0064 C.3 1 <1> 0.4148 3 F3 4.6065 3.3313 -0.3555 F 1 <1> -0.1664 4 F4 5.6141 1.4180 -0.5587 F 1 <1> -0.1664 5 C5 3.3034 1.4570 -0.7762 C.ar 1 <1> 0.0472 6 C6 2.2405 1.6392 -1.6690 C.ar 1 <1> -0.0555 7 C7 1.0257 0.9768 -1.4556 C.ar 1 <1> -0.0406 8 C8 0.8739 0.1322 -0.3494 C.ar 1 <1> 0.0538 9 C9 1.9368 -0.0499 0.5433 C.ar 1 <1> -0.0406 10 C10 3.1515 0.6125 0.3299 C.ar 1 <1> -0.0555 11 N11 -0.3539 -0.5372 -0.1337 N.am 1 <1> -0.2545 12 C12 -1.3219 0.0558 0.5592 C.2 1 <1> 0.2646 13 O13 -1.1586 1.1952 0.9928 O.2 1 <1> -0.3237 14 C14 -2.5957 -0.6554 0.8087 C.2 1 <1> 0.1731 15 C15 -3.5814 -0.0476 1.4830 C.2 1 <1> 0.0805 16 O16 -4.7605 -0.7059 1.7139 O.3 1 <1> -0.3681 17 C17 -3.3926 1.3628 1.9883 C.3 1 <1> -0.0107 18 C18 -2.7770 -2.0097 0.3235 C.1 1 <1> 0.1189 19 N19 -2.9221 -3.0931 -0.0646 N.1 1 <1> -0.2355 20 H20 2.3581 2.2931 -2.5255 H 1 <1> 0.0582 21 H21 0.2027 1.1179 -2.1468 H 1 <1> 0.0600 22 H22 1.8192 -0.7038 1.3998 H 1 <1> 0.0600 23 H23 3.9745 0.4715 1.0212 H 1 <1> 0.0582 24 H24 -0.4938 -1.4562 -0.5023 H 1 <1> 0.2007 25 H25 -5.3433 -0.1349 2.2005 H 1 <1> 0.1984 26 H26 -4.3063 1.6811 2.5115 H 1 <1> 0.0318 27 H27 -2.5466 1.3996 2.6904 H 1 <1> 0.0318 28 H28 -3.2086 2.0425 1.1433 H 1 <1> 0.0318 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 5 ar 11 8 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 14 15 2 16 15 16 1 17 15 17 1 18 14 18 1 19 18 19 3 20 6 20 1 21 7 21 1 22 9 22 1 23 10 23 1 24 11 24 1 25 16 25 1 26 17 26 1 27 17 27 1 28 17 28 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 60 63 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:47 2004 @MOLECULE 60 63 1 108 111 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.4280 0.1124 -1.8774 N.am 1 <1> -0.2916 2 C2 0.8886 1.0328 -0.8660 C.3 1 <1> 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24 C24 -0.9835 -5.6586 0.3302 C.3 1 <1> -0.0600 25 C25 0.2748 -3.5604 0.8036 C.3 1 <1> -0.0600 26 C26 -1.4869 0.5006 3.4616 C.3 1 <1> -0.0026 27 C27 -1.5817 2.0076 3.4720 C.ar 1 <1> -0.0451 28 C28 -0.4156 2.7822 3.4854 C.ar 1 <1> -0.0585 29 C29 -0.5034 4.1794 3.4950 C.ar 1 <1> -0.0615 30 C30 -1.7573 4.8020 3.4912 C.ar 1 <1> -0.0617 31 C31 -2.9234 4.0274 3.4778 C.ar 1 <1> -0.0615 32 C32 -2.8356 2.6302 3.4682 C.ar 1 <1> -0.0585 33 C33 0.4504 2.3315 -1.5412 C.3 1 <1> -0.0026 34 C34 1.5869 2.8741 -2.3743 C.ar 1 <1> -0.0451 35 C35 2.5780 3.6626 -1.7776 C.ar 1 <1> -0.0585 36 C36 3.6317 4.1656 -2.5500 C.ar 1 <1> -0.0615 37 C37 3.6944 3.8801 -3.9192 C.ar 1 <1> -0.0617 38 C38 2.7033 3.0916 -4.5159 C.ar 1 <1> -0.0615 39 C39 1.6496 2.5886 -3.7435 C.ar 1 <1> -0.0585 40 C40 2.5979 -0.4869 -1.6747 C.2 1 <1> 0.2194 41 O41 3.1927 -0.3303 -0.6095 O.2 1 <1> -0.3360 42 C42 3.1958 -1.3596 -2.7522 C.3 1 <1> 0.1216 43 N43 4.6461 -1.4743 -2.5411 N.am 1 <1> -0.2571 44 C44 5.4902 -1.0214 -3.4637 C.2 1 <1> 0.3353 45 O45 5.0616 -0.4795 -4.4692 O.2 1 <1> -0.2946 46 O46 6.8214 -1.1615 -3.2876 O.3 1 <1> -0.2955 47 C47 7.6911 -0.6214 -4.2860 C.3 1 <1> 0.0961 48 C48 9.1248 -0.9262 -3.9228 C.ar 1 <1> 0.0528 49 N49 9.8050 -0.0809 -3.1364 N.ar 1 <1> -0.2843 50 C50 11.0785 -0.3119 -2.7892 C.ar 1 <1> 0.0155 51 C51 11.7452 -1.4566 -3.2424 C.ar 1 <1> -0.0365 52 C52 11.0620 -2.3595 -4.0656 C.ar 1 <1> -0.0506 53 C53 9.7322 -2.0895 -4.4104 C.ar 1 <1> -0.0314 54 C54 2.5611 -2.7483 -2.6934 C.3 1 <1> -0.0138 55 C55 3.1952 -3.6427 -3.7549 C.3 1 <1> -0.0600 56 C56 1.0619 -2.6338 -2.9542 C.3 1 <1> -0.0600 57 H57 1.6568 1.2497 -0.1266 H 1 <1> 0.0580 58 H58 -0.3465 -0.6726 -0.4265 H 1 <1> 0.0643 59 H59 -0.0669 1.6041 1.5781 H 1 <1> 0.0643 60 H60 -2.3178 0.3482 1.4834 H 1 <1> 0.0580 61 H61 0.9153 -0.0631 -2.7178 H 1 <1> 0.1792 62 H62 -1.5898 0.9134 -1.5642 H 1 <1> 0.2100 63 H63 1.7393 0.1725 1.3679 H 1 <1> 0.2100 64 H64 -0.7558 -1.9546 2.5970 H 1 <1> 0.1792 65 H65 -2.0096 -4.0301 2.2223 H 1 <1> 0.0673 66 H66 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-0.7779 H 1 <1> 0.0336 89 H89 2.5295 3.8836 -0.7175 H 1 <1> 0.0620 90 H90 4.3991 4.7761 -2.0880 H 1 <1> 0.0618 91 H91 4.5103 4.2696 -4.5173 H 1 <1> 0.0618 92 H92 2.7518 2.8706 -5.5760 H 1 <1> 0.0618 93 H93 0.8822 1.9781 -4.2055 H 1 <1> 0.0620 94 H94 2.9958 -0.9217 -3.7412 H 1 <1> 0.0673 95 H95 4.9980 -1.8928 -1.7038 H 1 <1> 0.1862 96 H96 7.4666 -1.0764 -5.2620 H 1 <1> 0.0623 97 H97 7.5623 0.4695 -4.3423 H 1 <1> 0.0623 98 H98 11.5975 0.3943 -2.1513 H 1 <1> 0.0910 99 H99 12.7754 -1.6410 -2.9600 H 1 <1> 0.0687 100 H100 11.5547 -3.2535 -4.4303 H 1 <1> 0.0639 101 H101 9.1803 -2.7721 -5.0464 H 1 <1> 0.0691 102 H102 2.7135 -3.1866 -1.6961 H 1 <1> 0.0324 103 H103 2.7330 -4.6397 -3.7058 H 1 <1> 0.0233 104 H104 3.0240 -3.2174 -4.7548 H 1 <1> 0.0233 105 H105 4.2749 -3.7389 -3.5681 H 1 <1> 0.0233 106 H106 0.6129 -1.9880 -2.1852 H 1 <1> 0.0233 107 H107 0.8864 -2.1873 -3.9440 H 1 <1> 0.0233 108 H108 0.5953 -3.6286 -2.9035 H 1 <1> 0.0233 @BOND 1 2 1 1 2 2 57 1 3 2 3 1 4 3 58 1 5 3 4 1 6 3 5 1 7 5 59 1 8 5 6 1 9 5 7 1 10 7 60 1 11 7 8 1 12 8 9 1 13 9 10 2 14 9 11 1 15 11 12 1 16 12 13 1 17 13 14 2 18 13 15 1 19 15 16 1 20 16 17 1 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 22 17 ar 27 11 23 1 28 23 24 1 29 23 25 1 30 7 26 1 31 26 27 1 32 27 28 ar 33 28 29 ar 34 29 30 ar 35 30 31 ar 36 31 32 ar 37 32 27 ar 38 2 33 1 39 33 34 1 40 34 35 ar 41 35 36 ar 42 36 37 ar 43 37 38 ar 44 38 39 ar 45 39 34 ar 46 1 40 1 47 40 41 2 48 40 42 1 49 42 43 1 50 43 44 1 51 44 45 2 52 44 46 1 53 46 47 1 54 47 48 1 55 48 49 ar 56 49 50 ar 57 50 51 ar 58 51 52 ar 59 52 53 ar 60 53 48 ar 61 42 54 1 62 54 55 1 63 54 56 1 64 1 61 1 65 4 62 1 66 6 63 1 67 8 64 1 68 11 65 1 69 12 66 1 70 16 67 1 71 16 68 1 72 19 69 1 73 20 70 1 74 21 71 1 75 22 72 1 76 23 73 1 77 24 74 1 78 24 75 1 79 24 76 1 80 25 77 1 81 25 78 1 82 25 79 1 83 26 80 1 84 26 81 1 85 28 82 1 86 29 83 1 87 30 84 1 88 31 85 1 89 32 86 1 90 33 87 1 91 33 88 1 92 35 89 1 93 36 90 1 94 37 91 1 95 38 92 1 96 39 93 1 97 42 94 1 98 43 95 1 99 47 96 1 100 47 97 1 101 50 98 1 102 51 99 1 103 52 100 1 104 53 101 1 105 54 102 1 106 55 103 1 107 55 104 1 108 55 105 1 109 56 106 1 110 56 107 1 111 56 108 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 58 61 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:47 2004 @MOLECULE 58 61 1 112 115 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.0982 0.3319 -0.0467 N.am 1 <1> -0.2917 2 C2 -0.9214 -0.3425 0.5199 C.3 1 <1> 0.0696 3 C3 -0.0006 -0.7968 -0.6118 C.3 1 <1> 0.1004 4 O4 -0.7837 -1.3674 -1.6635 O.3 1 <1> -0.3873 5 C5 0.7764 0.4041 -1.1493 C.3 1 <1> 0.0696 6 N6 2.2158 0.1885 -0.9431 N.am 1 <1> -0.2917 7 C7 2.9411 1.1045 -0.3077 C.2 1 <1> 0.2180 8 O8 2.4330 2.1780 0.0121 O.2 1 <1> -0.3361 9 C9 4.3885 0.8267 0.0211 C.3 1 <1> 0.1148 10 N10 5.2327 1.2128 -1.1187 N.am 1 <1> -0.2802 11 C11 5.8813 0.2810 -1.8116 C.2 1 <1> 0.2751 12 O12 5.6954 -0.9289 -1.5584 O.2 1 <1> -0.3317 13 N13 6.7278 0.6366 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55 C55 -5.4676 3.0176 1.5735 C.3 1 <1> -0.0601 56 C56 -2.9832 2.8596 1.4609 C.3 1 <1> -0.0601 57 H57 -0.3855 0.3472 1.1687 H 1 <1> 0.0580 58 H58 0.4651 1.3032 -0.6216 H 1 <1> 0.0580 59 H59 -1.9877 0.9853 -0.7956 H 1 <1> 0.1792 60 H60 0.7162 -1.5407 -0.2341 H 1 <1> 0.0639 61 H61 -1.2636 -2.1129 -1.3222 H 1 <1> 0.2100 62 H62 2.6496 -0.6469 -1.2806 H 1 <1> 0.1792 63 H63 4.5230 -0.2428 0.2401 H 1 <1> 0.0658 64 H64 5.3193 2.1760 -1.3731 H 1 <1> 0.1744 65 H65 8.1920 -0.1507 -4.0792 H 1 <1> 0.0594 66 H66 7.0657 -1.3634 -3.3681 H 1 <1> 0.0594 67 H67 3.3857 -1.4407 -6.1190 H 1 <1> 0.0910 68 H68 3.9611 -0.0017 -8.0637 H 1 <1> 0.0687 69 H69 6.0845 1.3182 -8.0185 H 1 <1> 0.0639 70 H70 7.5706 1.1529 -6.0153 H 1 <1> 0.0691 71 H71 6.8086 2.5903 -1.9993 H 1 <1> 0.0472 72 H72 8.3351 2.0109 -2.7353 H 1 <1> 0.0472 73 H73 6.9470 2.4831 -3.7817 H 1 <1> 0.0472 74 H74 4.5711 2.6991 1.0918 H 1 <1> 0.0323 75 H75 6.5724 2.0365 2.3979 H 1 <1> 0.0233 76 H76 6.5105 0.3908 1.6940 H 1 <1> 0.0233 77 H77 6.8646 1.8120 0.6453 H 1 <1> 0.0233 78 H78 2.9323 1.2804 2.2707 H 1 <1> 0.0233 79 H79 4.2083 0.0783 2.6377 H 1 <1> 0.0233 80 H80 4.2860 1.7293 3.3540 H 1 <1> 0.0233 81 H81 0.9697 -0.2522 -3.2028 H 1 <1> 0.0336 82 H82 -0.5912 0.5614 -2.8196 H 1 <1> 0.0336 83 H83 -0.5408 3.0587 -2.2870 H 1 <1> 0.0620 84 H84 0.3926 5.2213 -3.0760 H 1 <1> 0.0618 85 H85 2.5216 5.2623 -4.3549 H 1 <1> 0.0618 86 H86 3.7169 3.1409 -4.8456 H 1 <1> 0.0618 87 H87 2.7835 0.9783 -4.0567 H 1 <1> 0.0620 88 H88 -1.9995 -1.2330 2.1719 H 1 <1> 0.0336 89 H89 -1.9361 -2.2471 0.6845 H 1 <1> 0.0336 90 H90 -0.5120 -4.0681 0.7212 H 1 <1> 0.0620 91 H91 1.4807 -5.2526 1.6135 H 1 <1> 0.0618 92 H92 2.9557 -4.1300 3.2671 H 1 <1> 0.0618 93 H93 2.4379 -1.8229 4.0285 H 1 <1> 0.0618 94 H94 0.4453 -0.6384 3.1360 H 1 <1> 0.0620 95 H95 -4.2774 1.7123 -0.5608 H 1 <1> 0.0658 96 H96 -5.9838 -0.0899 1.1551 H 1 <1> 0.1744 97 H97 -9.2677 -0.6243 -1.9917 H 1 <1> 0.0594 98 H98 -8.1984 0.6792 -2.6261 H 1 <1> 0.0594 99 H99 -5.0235 -1.4213 -5.1924 H 1 <1> 0.0910 100 H100 -5.6874 -3.8162 -5.2769 H 1 <1> 0.0687 101 H101 -7.5894 -4.6055 -3.8584 H 1 <1> 0.0639 102 H102 -8.7707 -2.9608 -2.3924 H 1 <1> 0.0691 103 H103 -7.3479 -0.8933 1.1525 H 1 <1> 0.0472 104 H104 -9.0254 -0.8876 0.5250 H 1 <1> 0.0472 105 H105 -7.8615 -2.1532 -0.0123 H 1 <1> 0.0472 106 H106 -4.2617 1.4747 2.4920 H 1 <1> 0.0323 107 H107 -5.3778 3.6888 2.4404 H 1 <1> 0.0233 108 H108 -5.4736 3.6201 0.6532 H 1 <1> 0.0233 109 H109 -6.4060 2.4496 1.6560 H 1 <1> 0.0233 110 H110 -2.1323 2.1626 1.4526 H 1 <1> 0.0233 111 H111 -2.9751 3.4458 0.5302 H 1 <1> 0.0233 112 H112 -2.8882 3.5304 2.3275 H 1 <1> 0.0233 @BOND 1 2 1 1 2 2 57 1 3 2 3 1 4 3 4 1 5 3 5 1 6 5 58 1 7 5 6 1 8 6 7 1 9 7 8 2 10 7 9 1 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 13 14 1 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 15 ar 23 13 21 1 24 9 22 1 25 22 23 1 26 22 24 1 27 5 25 1 28 25 26 1 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 26 ar 35 2 32 1 36 32 33 1 37 33 34 ar 38 34 35 ar 39 35 36 ar 40 36 37 ar 41 37 38 ar 42 38 33 ar 43 1 39 1 44 39 40 2 45 39 41 1 46 41 42 1 47 42 43 1 48 43 44 2 49 43 45 1 50 45 46 1 51 46 47 1 52 47 48 ar 53 48 49 ar 54 49 50 ar 55 50 51 ar 56 51 52 ar 57 52 47 ar 58 45 53 1 59 41 54 1 60 54 55 1 61 54 56 1 62 1 59 1 63 3 60 1 64 4 61 1 65 6 62 1 66 9 63 1 67 10 64 1 68 14 65 1 69 14 66 1 70 17 67 1 71 18 68 1 72 19 69 1 73 20 70 1 74 21 71 1 75 21 72 1 76 21 73 1 77 22 74 1 78 23 75 1 79 23 76 1 80 23 77 1 81 24 78 1 82 24 79 1 83 24 80 1 84 25 81 1 85 25 82 1 86 27 83 1 87 28 84 1 88 29 85 1 89 30 86 1 90 31 87 1 91 32 88 1 92 32 89 1 93 34 90 1 94 35 91 1 95 36 92 1 96 37 93 1 97 38 94 1 98 41 95 1 99 42 96 1 100 46 97 1 101 46 98 1 102 49 99 1 103 50 100 1 104 51 101 1 105 52 102 1 106 53 103 1 107 53 104 1 108 53 105 1 109 54 106 1 110 55 107 1 111 55 108 1 112 55 109 1 113 56 110 1 114 56 111 1 115 56 112 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 12 12 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:47 2004 @MOLECULE 12 12 1 22 22 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -1.3185 0.3963 0.4664 N.am 1 <1> -0.1530 2 O2 -0.8618 -0.4788 1.4020 O.3 1 <1> -0.2971 3 C3 -0.3765 1.2799 -0.2354 C.3 1 <1> 0.0918 4 C4 1.0271 1.0060 0.2494 C.2 1 <1> 0.0134 5 C5 1.8981 0.1362 -0.2804 C.2 1 <1> 0.0531 6 O6 3.0811 0.1797 0.4539 O.3 1 <1> -0.3347 7 C7 2.9295 1.1142 1.4757 C.2 1 <1> 0.0378 8 C8 1.7023 1.6470 1.3998 C.2 1 <1> -0.0245 9 C9 1.6394 -0.7467 -1.4777 C.3 1 <1> -0.0161 10 C10 -2.6175 0.4524 0.1864 C.2 1 <1> 0.3121 11 O11 -3.0400 1.2715 -0.6580 O.2 1 <1> -0.3206 12 N12 -3.4669 -0.3629 0.8049 N.am 1 <1> -0.2988 13 H13 0.0809 -0.3879 1.4764 H 1 <1> 0.2125 14 H14 -0.4227 1.0899 -1.3178 H 1 <1> 0.0627 15 H15 -0.6259 2.3310 -0.0281 H 1 <1> 0.0627 16 H16 3.6858 1.3703 2.2162 H 1 <1> 0.0941 17 H17 1.2824 2.4060 2.0583 H 1 <1> 0.0685 18 H18 2.5365 -1.3511 -1.6775 H 1 <1> 0.0310 19 H19 0.7932 -1.4188 -1.2723 H 1 <1> 0.0310 20 H20 1.4210 -0.1275 -2.3602 H 1 <1> 0.0310 21 H21 -4.4436 -0.3207 0.5944 H 1 <1> 0.1717 22 H22 -3.1289 -1.0181 1.4805 H 1 <1> 0.1717 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 5 2 5 5 6 1 6 6 7 1 7 7 8 2 8 8 4 1 9 5 9 1 10 1 10 1 11 10 11 2 12 10 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 7 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 9 20 1 21 12 21 1 22 12 22 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 31 35 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:47 2004 @MOLECULE 31 35 1 48 52 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -1.6977 -2.6953 3.2076 F 1 <1> -0.2304 2 C2 -0.5896 -2.2814 2.5569 C.ar 1 <1> 0.1339 3 C3 -0.6623 -1.2037 1.6663 C.ar 1 <1> 0.1026 4 C4 0.4869 -0.7744 0.9916 C.ar 1 <1> 0.1126 5 C5 1.7087 -1.4230 1.2074 C.ar 1 <1> 0.1037 6 C6 1.7813 -2.5008 2.0980 C.ar 1 <1> 0.0597 7 C7 0.6322 -2.9300 2.7728 C.ar 1 <1> -0.0134 8 C8 3.0972 -3.1506 2.2894 C.2 1 <1> 0.1754 9 C9 4.2504 -2.6204 1.5282 C.2 1 <1> 0.0633 10 C10 4.0769 -1.5824 0.6986 C.2 1 <1> 0.0359 11 N11 2.8675 -0.9857 0.5232 N.pl3 1 <1> -0.2481 12 C12 2.7737 0.1054 -0.3729 C.ar 1 <1> 0.0894 13 C13 1.5414 0.7387 -0.5731 C.ar 1 <1> 0.0858 14 C14 1.4450 1.8185 -1.4589 C.ar 1 <1> -0.0352 15 C15 2.5810 2.2650 -2.1447 C.ar 1 <1> -0.0601 16 C16 3.8134 1.6316 -1.9445 C.ar 1 <1> -0.0596 17 C17 3.9097 0.5518 -1.0586 C.ar 1 <1> -0.0309 18 O18 0.4080 0.2985 0.1067 O.3 1 <1> -0.3357 19 C19 5.5885 -3.2335 1.6825 C.2 1 <1> 0.0830 20 O20 5.7372 -4.1970 2.4160 O.co2 1 <1> -0.5387 21 O21 6.6212 -2.7378 1.0266 O.co2 1 <1> -0.5387 22 O22 3.2284 -4.1022 3.0576 O.2 1 <1> -0.3395 23 N23 -1.8971 -0.5482 1.4481 N.pl3 1 <1> -0.3093 24 C24 -2.3978 0.6343 2.1636 C.3 1 <1> 0.0265 25 C25 -3.6531 1.1570 1.4408 C.3 1 <1> -0.0092 26 C26 -4.1972 -0.1015 0.7395 C.3 1 <1> 0.0584 27 C27 -2.9227 -0.9205 0.4630 C.3 1 <1> 0.0468 28 N28 -4.9216 0.2257 -0.4970 N.am 1 <1> -0.2947 29 C29 -6.2043 -0.1026 -0.6230 C.2 1 <1> 0.1904 30 O30 -6.7843 -0.6804 0.2950 O.2 1 <1> -0.3388 31 C31 -6.9485 0.2338 -1.8930 C.3 1 <1> 0.0135 32 H32 0.6885 -3.7645 3.4624 H 1 <1> 0.0643 33 H33 4.9348 -1.2032 0.1453 H 1 <1> 0.0790 34 H34 0.4908 2.3089 -1.6138 H 1 <1> 0.0637 35 H35 2.5063 3.1011 -2.8306 H 1 <1> 0.0616 36 H36 4.6930 1.9772 -2.4754 H 1 <1> 0.0616 37 H37 4.8639 0.0614 -0.9036 H 1 <1> 0.0642 38 H38 -2.6643 0.3642 3.1960 H 1 <1> 0.0510 39 H39 -1.6315 1.4234 2.1683 H 1 <1> 0.0510 40 H40 -4.3924 1.5503 2.1541 H 1 <1> 0.0307 41 H41 -3.3976 1.9299 0.7010 H 1 <1> 0.0307 42 H42 -4.8834 -0.6531 1.3989 H 1 <1> 0.0570 43 H43 -3.1383 -1.9949 0.5578 H 1 <1> 0.0532 44 H44 -2.5466 -0.7012 -0.5471 H 1 <1> 0.0532 45 H45 -4.4500 0.6951 -1.2435 H 1 <1> 0.1790 46 H46 -7.9873 -0.1166 -1.8029 H 1 <1> 0.0338 47 H47 -6.9502 1.3226 -2.0496 H 1 <1> 0.0338 48 H48 -6.4744 -0.2676 -2.7496 H 1 <1> 0.0338 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 12 ar 20 13 18 1 21 18 4 1 22 9 19 1 23 19 20 1 24 19 21 1 25 8 22 2 26 3 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 23 1 32 26 28 1 33 28 29 1 34 29 30 2 35 29 31 1 36 7 32 1 37 10 33 1 38 14 34 1 39 15 35 1 40 16 36 1 41 17 37 1 42 24 38 1 43 24 39 1 44 25 40 1 45 25 41 1 46 26 42 1 47 27 43 1 48 27 44 1 49 28 45 1 50 31 46 1 51 31 47 1 52 31 48 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 30 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:47 2004 @MOLECULE 26 30 1 52 56 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.4777 -3.6571 0.4506 N.4 1 <1> 0.2207 2 C2 -0.6940 -2.3709 1.1287 C.3 1 <1> -0.0033 3 C3 -0.4531 -1.2285 0.1429 C.3 1 <1> 0.1280 4 O4 0.5726 -0.3660 0.6418 O.3 1 <1> -0.3615 5 C5 0.7714 0.7484 -0.2319 C.3 1 <1> 0.0703 6 C6 -0.4702 1.6597 -0.2430 C.3 1 <1> 0.0063 7 C7 -1.7600 0.8784 -0.3196 C.ar 1 <1> 0.0031 8 C8 -1.7516 -0.5092 -0.1342 C.ar 1 <1> 0.0054 9 C9 -2.9483 -1.2323 -0.2055 C.ar 1 <1> -0.0397 10 C10 -4.1534 -0.5678 -0.4622 C.ar 1 <1> -0.0190 11 C11 -4.1619 0.8199 -0.6477 C.ar 1 <1> 0.0989 12 C12 -2.9652 1.5430 -0.5763 C.ar 1 <1> 0.1022 13 O13 -2.9735 2.9009 -0.7578 O.3 1 <1> -0.3698 14 O14 -5.3412 1.4702 -0.8989 O.3 1 <1> -0.3700 15 C15 1.9993 1.5443 0.2081 C.3 1 <1> -0.0019 16 C16 1.9966 1.6863 1.7415 C.3 1 <1> -0.0421 17 C17 3.2342 2.4884 2.1850 C.3 1 <1> -0.0400 18 C18 3.1980 3.8863 1.5399 C.3 1 <1> -0.0473 19 C19 3.2007 3.7444 0.0065 C.3 1 <1> -0.0400 20 C20 1.9632 2.9423 -0.4369 C.3 1 <1> -0.0421 21 C21 4.4771 3.0066 -0.4385 C.3 1 <1> -0.0473 22 C22 4.5133 1.6086 0.2065 C.3 1 <1> -0.0400 23 C23 3.2757 0.8065 -0.2369 C.3 1 <1> -0.0421 24 C24 4.5106 1.7506 1.7400 C.3 1 <1> -0.0473 25 H25 -0.1082 -1.7278 -0.7601 H 1 <1> 0.0711 26 H26 0.9839 0.3975 -1.2396 H 1 <1> 0.0606 27 H27 -0.6384 -4.4052 1.1068 H 1 <1> 0.1995 28 H28 -1.1211 -3.7522 -0.3194 H 1 <1> 0.1995 29 H29 0.4710 -3.7133 0.1147 H 1 <1> 0.1995 30 H30 -1.7293 -2.3121 1.4956 H 1 <1> 0.0843 31 H31 0.0081 -2.2697 1.9693 H 1 <1> 0.0843 32 H32 -0.4862 2.2566 0.6808 H 1 <1> 0.0350 33 H33 -0.4204 2.3243 -1.1181 H 1 <1> 0.0350 34 H34 -2.9417 -2.3067 -0.0619 H 1 <1> 0.0697 35 H35 -5.0800 -1.1277 -0.5174 H 1 <1> 0.0716 36 H36 -3.8651 3.1858 -0.9202 H 1 <1> 0.1956 37 H37 -6.0476 0.8351 -0.9134 H 1 <1> 0.1956 38 H38 1.0913 2.2208 2.0650 H 1 <1> 0.0274 39 H39 2.0314 0.6909 2.2083 H 1 <1> 0.0274 40 H40 3.2450 2.5829 3.2808 H 1 <1> 0.0301 41 H41 2.2837 4.4152 1.8468 H 1 <1> 0.0271 42 H42 4.0844 4.4613 1.8457 H 1 <1> 0.0271 43 H43 3.1875 4.7401 -0.4607 H 1 <1> 0.0301 44 H44 1.0479 3.4598 -0.1139 H 1 <1> 0.0274 45 H45 1.9641 2.8296 -1.5311 H 1 <1> 0.0274 46 H46 4.4806 2.8940 -1.5327 H 1 <1> 0.0271 47 H47 5.3652 3.5702 -0.1166 H 1 <1> 0.0271 48 H48 5.4291 1.0807 -0.0975 H 1 <1> 0.0301 49 H49 3.2671 0.7093 -1.3325 H 1 <1> 0.0274 50 H50 3.2911 -0.1903 0.2279 H 1 <1> 0.0274 51 H51 4.5272 0.7548 2.2068 H 1 <1> 0.0271 52 H52 5.3878 2.3307 2.0624 H 1 <1> 0.0271 @BOND 1 1 2 1 2 2 3 1 3 3 25 1 4 3 4 1 5 4 5 1 6 5 26 1 7 5 6 1 8 6 7 1 9 7 8 ar 10 8 3 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 7 ar 16 12 13 1 17 11 14 1 18 5 15 1 19 15 16 1 20 16 17 1 21 17 18 1 22 18 19 1 23 19 20 1 24 20 15 1 25 19 21 1 26 21 22 1 27 22 23 1 28 23 15 1 29 22 24 1 30 24 17 1 31 1 27 1 32 1 28 1 33 1 29 1 34 2 30 1 35 2 31 1 36 6 32 1 37 6 33 1 38 9 34 1 39 10 35 1 40 13 36 1 41 14 37 1 42 16 38 1 43 16 39 1 44 17 40 1 45 18 41 1 46 18 42 1 47 19 43 1 48 20 44 1 49 20 45 1 50 21 46 1 51 21 47 1 52 22 48 1 53 23 49 1 54 23 50 1 55 24 51 1 56 24 52 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 23 25 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:47 2004 @MOLECULE 23 25 1 52 54 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.8972 -2.1101 1.2890 N.4 1 <1> 0.2362 2 C2 -2.1439 -1.0181 0.6558 C.3 1 <1> -0.0123 3 C3 -0.6458 -1.2757 0.8113 C.3 1 <1> 0.0637 4 N4 0.0938 -0.0293 0.5657 N.pl3 1 <1> -0.3095 5 C5 1.4151 -0.0731 -0.0769 C.3 1 <1> 0.0430 6 C6 2.3109 -1.1729 0.5228 C.3 1 <1> -0.0050 7 C7 3.1184 -1.7146 -0.6325 C.ar 1 <1> -0.0420 8 C8 2.5440 -1.3039 -1.8414 C.ar 1 <1> -0.0420 9 C9 3.1228 -1.6873 -3.0572 C.ar 1 <1> -0.0582 10 C10 4.2758 -2.4812 -3.0641 C.ar 1 <1> -0.0615 11 C11 4.8502 -2.8918 -1.8551 C.ar 1 <1> -0.0615 12 C12 4.2715 -2.5085 -0.6393 C.ar 1 <1> -0.0582 13 C13 1.3200 -0.4646 -1.5633 C.3 1 <1> -0.0050 14 C14 -0.4663 1.2128 0.9478 C.ar 1 <1> 0.0353 15 C15 -0.2189 1.7287 2.2255 C.ar 1 <1> -0.0465 16 C16 -0.7730 2.9575 2.6036 C.ar 1 <1> -0.0695 17 C17 -1.5744 3.6705 1.7039 C.ar 1 <1> -0.0715 18 C18 -1.8218 3.1545 0.4261 C.ar 1 <1> -0.0695 19 C19 -1.2677 1.9257 0.0481 C.ar 1 <1> -0.0465 20 C20 -4.2991 -2.0572 0.8500 C.3 1 <1> -0.0347 21 C21 -5.0778 -3.1997 1.4959 C.3 1 <1> -0.0245 22 C22 -2.3102 -3.4004 0.8999 C.3 1 <1> -0.0347 23 C23 -2.3460 -3.5379 -0.6195 C.3 1 <1> -0.0245 24 H24 -2.8491 -2.0222 2.2920 H 1 <1> 0.2034 25 H25 -2.3874 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<1> 0.0281 48 H48 -1.2646 -3.4515 1.2374 H 1 <1> 0.0812 49 H49 -2.8888 -4.2230 1.3455 H 1 <1> 0.0812 50 H50 -1.9053 -4.5053 -0.9020 H 1 <1> 0.0281 51 H51 -3.3862 -3.5008 -0.9751 H 1 <1> 0.0281 52 H52 -1.7620 -2.7293 -1.0832 H 1 <1> 0.0281 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 11 ar 11 11 12 ar 12 12 7 ar 13 8 13 1 14 13 5 1 15 4 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 14 ar 22 1 20 1 23 20 21 1 24 1 22 1 25 22 23 1 26 1 24 1 27 2 25 1 28 2 26 1 29 3 27 1 30 3 28 1 31 5 29 1 32 6 30 1 33 6 31 1 34 9 32 1 35 10 33 1 36 11 34 1 37 12 35 1 38 13 36 1 39 13 37 1 40 15 38 1 41 16 39 1 42 17 40 1 43 18 41 1 44 19 42 1 45 20 43 1 46 20 44 1 47 21 45 1 48 21 46 1 49 21 47 1 50 22 48 1 51 22 49 1 52 23 50 1 53 23 51 1 54 23 52 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 56 58 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:47 2004 @MOLECULE 56 58 1 120 122 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.5910 1.4309 0.1557 N.am 1 <1> -0.2830 2 C2 0.6700 1.4345 -1.3121 C.3 1 <1> 0.0316 3 C3 1.9441 2.1141 -1.8474 C.3 1 <1> -0.0065 4 C4 3.1964 1.5176 -1.1793 C.3 1 <1> 0.0650 5 C5 3.0806 1.5453 0.3560 C.3 1 <1> -0.0065 6 C6 1.7750 0.8818 0.8321 C.3 1 <1> 0.0316 7 O7 4.3448 2.2710 -1.5773 O.3 1 <1> -0.3507 8 C8 5.2609 1.4859 -2.3450 C.3 1 <1> 0.1481 9 O9 6.3685 2.2985 -2.7422 O.3 1 <1> -0.3572 10 C10 7.3166 1.5668 -3.5238 C.3 1 <1> 0.0392 11 C11 -0.4674 1.8881 0.8190 C.2 1 <1> 0.2251 12 O12 -0.5839 1.6617 2.0223 O.2 1 <1> -0.3355 13 C13 -1.5259 2.6849 0.0947 C.3 1 <1> 0.1406 14 O14 -2.4223 1.7919 -0.5715 O.3 1 <1> -0.3518 15 C15 -3.2373 0.9550 0.2533 C.3 1 <1> 0.1365 16 C16 -4.6693 0.9537 -0.2798 C.3 1 <1> -0.0168 17 C17 -5.6420 1.1996 0.8727 C.3 1 <1> -0.0504 18 C18 -7.0707 1.2441 0.3326 C.3 1 <1> -0.0558 19 C19 -8.0367 1.5490 1.4739 C.3 1 <1> -0.0653 20 C20 -2.6923 -0.4532 0.2356 C.2 1 <1> 0.2226 21 O21 -1.9668 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64 H64 1.8212 -0.1967 0.6210 H 1 <1> 0.0517 65 H65 1.6600 1.0477 1.9134 H 1 <1> 0.0517 66 H66 5.6338 0.6479 -1.7379 H 1 <1> 0.0871 67 H67 4.7596 1.1024 -3.2459 H 1 <1> 0.0871 68 H68 8.1443 2.2360 -3.8015 H 1 <1> 0.0524 69 H69 7.7168 0.7263 -2.9379 H 1 <1> 0.0524 70 H70 6.8373 1.1909 -4.4397 H 1 <1> 0.0524 71 H71 -4.7907 1.7537 -1.0249 H 1 <1> 0.0296 72 H72 -4.8967 -0.0211 -0.7357 H 1 <1> 0.0296 73 H73 -5.5642 0.3842 1.6069 H 1 <1> 0.0266 74 H74 -5.4136 2.1615 1.3548 H 1 <1> 0.0266 75 H75 -7.1575 2.0340 -0.4279 H 1 <1> 0.0263 76 H76 -7.3341 0.2704 -0.1062 H 1 <1> 0.0263 77 H77 -9.0621 1.5792 1.0768 H 1 <1> 0.0230 78 H78 -7.9724 0.7623 2.2400 H 1 <1> 0.0230 79 H79 -7.7958 2.5259 1.9183 H 1 <1> 0.0230 80 H80 -3.5343 -0.9803 1.9997 H 1 <1> 0.1792 81 H81 -5.3352 -3.2467 -0.4029 H 1 <1> 0.2099 82 H82 -3.7108 -4.3271 -1.6363 H 1 <1> 0.0300 83 H83 -2.3600 -3.1591 -1.3994 H 1 <1> 0.0300 84 H84 -2.9495 -6.0084 -2.3976 H 1 <1> 0.0304 85 H85 -3.4804 -8.1769 -1.3176 H 1 <1> 0.0233 86 H86 -2.6106 -7.6733 0.1648 H 1 <1> 0.0233 87 H87 -4.1134 -6.8171 -0.3387 H 1 <1> 0.0233 88 H88 -0.5163 -6.3489 -2.6256 H 1 <1> 0.0233 89 H89 -0.5066 -7.3923 -1.1699 H 1 <1> 0.0233 90 H90 -1.3865 -7.9141 -2.6526 H 1 <1> 0.0233 91 H91 0.3025 -5.9000 0.3986 H 1 <1> 0.1787 92 H92 2.0393 -5.1010 -1.7452 H 1 <1> 0.0516 93 H93 1.9811 -3.7842 -0.5174 H 1 <1> 0.0516 94 H94 2.6485 -5.3965 1.2454 H 1 <1> 0.0336 95 H95 2.7034 -6.7153 0.0196 H 1 <1> 0.0336 96 H96 4.4511 -5.4777 -1.2337 H 1 <1> 0.0814 97 H97 4.3962 -4.1589 -0.0080 H 1 <1> 0.0814 98 H98 6.1409 -5.7120 0.4176 H 1 <1> 0.1994 99 H99 5.0416 -5.7622 1.6353 H 1 <1> 0.1994 100 H100 5.0919 -6.9707 0.5120 H 1 <1> 0.1994 101 H101 -3.2911 -2.9536 3.1689 H 1 <1> 0.0291 102 H102 -2.3470 -4.3499 2.5335 H 1 <1> 0.0291 103 H103 -0.3473 -2.6639 2.4816 H 1 <1> 0.0301 104 H104 -1.6418 -0.6116 2.8902 H 1 <1> 0.0268 105 H105 -2.2627 -1.2832 4.4421 H 1 <1> 0.0268 106 H106 0.6459 -0.5933 3.7669 H 1 <1> 0.0265 107 H107 -0.4401 0.2737 4.9131 H 1 <1> 0.0265 108 H108 1.2011 -1.2519 6.0528 H 1 <1> 0.0265 109 H109 -0.5160 -1.6836 6.3847 H 1 <1> 0.0265 110 H110 1.3766 -3.0527 4.4008 H 1 <1> 0.0265 111 H111 0.7557 -3.7243 5.9527 H 1 <1> 0.0265 112 H112 -0.4460 -4.6096 3.9298 H 1 <1> 0.0268 113 H113 -1.5320 -3.7426 5.0760 H 1 <1> 0.0268 114 H114 -3.2814 3.8081 0.6789 H 1 <1> 0.0345 115 H115 -2.4457 2.9652 2.0338 H 1 <1> 0.0345 116 H116 -0.6563 4.0040 3.2155 H 1 <1> 0.0620 117 H117 0.6194 6.0754 3.7173 H 1 <1> 0.0618 118 H118 0.4651 8.0295 2.1916 H 1 <1> 0.0618 119 H119 -0.9642 7.9118 0.1635 H 1 <1> 0.0618 120 H120 -2.2396 5.8403 -0.3386 H 1 <1> 0.0620 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 4 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 1 11 1 12 11 12 2 13 11 13 1 14 13 52 1 15 13 14 1 16 14 15 1 17 15 53 1 18 15 16 1 19 16 17 1 20 17 18 1 21 18 19 1 22 15 20 1 23 20 21 2 24 20 22 1 25 22 23 1 26 23 54 1 27 23 24 1 28 24 55 1 29 24 25 1 30 24 26 1 31 26 27 1 32 27 56 1 33 27 28 1 34 28 29 1 35 28 30 1 36 27 31 1 37 31 32 2 38 31 33 1 39 33 34 1 40 34 35 1 41 35 36 1 42 36 37 1 43 23 38 1 44 38 39 1 45 39 40 1 46 40 41 1 47 41 42 1 48 42 43 1 49 43 44 1 50 44 39 1 51 13 45 1 52 45 46 1 53 46 47 ar 54 47 48 ar 55 48 49 ar 56 49 50 ar 57 50 51 ar 58 51 46 ar 59 2 57 1 60 2 58 1 61 3 59 1 62 3 60 1 63 4 61 1 64 5 62 1 65 5 63 1 66 6 64 1 67 6 65 1 68 8 66 1 69 8 67 1 70 10 68 1 71 10 69 1 72 10 70 1 73 16 71 1 74 16 72 1 75 17 73 1 76 17 74 1 77 18 75 1 78 18 76 1 79 19 77 1 80 19 78 1 81 19 79 1 82 22 80 1 83 25 81 1 84 26 82 1 85 26 83 1 86 28 84 1 87 29 85 1 88 29 86 1 89 29 87 1 90 30 88 1 91 30 89 1 92 30 90 1 93 33 91 1 94 34 92 1 95 34 93 1 96 35 94 1 97 35 95 1 98 36 96 1 99 36 97 1 100 37 98 1 101 37 99 1 102 37 100 1 103 38 101 1 104 38 102 1 105 39 103 1 106 40 104 1 107 40 105 1 108 41 106 1 109 41 107 1 110 42 108 1 111 42 109 1 112 43 110 1 113 43 111 1 114 44 112 1 115 44 113 1 116 45 114 1 117 45 115 1 118 47 116 1 119 48 117 1 120 49 118 1 121 50 119 1 122 51 120 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 59 61 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:47 2004 @MOLECULE 59 61 1 127 129 1 0 0 SMALL GASTEIGER @ATOM 1 N1 4.5067 1.5907 -2.7907 N.am 1 <1> -0.2830 2 C2 5.0278 1.5671 -1.4164 C.3 1 <1> 0.0316 3 C3 5.3613 2.9685 -0.8720 C.3 1 <1> -0.0065 4 C4 4.1592 3.9151 -1.0430 C.3 1 <1> 0.0650 5 C5 3.6529 3.9223 -2.4973 C.3 1 <1> -0.0065 6 C6 3.3662 2.4947 -2.9984 C.3 1 <1> 0.0316 7 O7 4.5494 5.2407 -0.6751 O.3 1 <1> -0.3507 8 C8 3.8143 5.7217 0.4533 C.3 1 <1> 0.1481 9 O9 4.2141 7.0632 0.7460 O.3 1 <1> -0.3572 10 C10 3.5430 7.5832 1.8966 C.3 1 <1> 0.0392 11 C11 5.0257 0.8531 -3.7682 C.2 1 <1> 0.2251 12 O12 4.5689 0.9326 -4.9075 O.2 1 <1> -0.3355 13 C13 6.1756 -0.0819 -3.4793 C.3 1 <1> 0.1406 14 O14 5.7608 -1.0689 -2.5314 O.3 1 <1> -0.3518 15 C15 4.7825 -2.0167 -2.9668 C.3 1 <1> 0.1365 16 C16 5.2440 -3.4277 -2.6051 C.3 1 <1> -0.0168 17 C17 4.2179 -4.4432 -3.1060 C.3 1 <1> -0.0504 18 C18 3.9620 -5.4868 -2.0196 C.3 1 <1> -0.0558 19 C19 2.9567 -6.5155 -2.5293 C.3 1 <1> -0.0653 20 C20 3.4651 -1.7283 -2.2875 C.2 1 <1> 0.2226 21 O21 3.3903 -1.7417 -1.0599 O.2 1 <1> -0.3357 22 N22 2.3857 -1.4599 -3.0167 N.am 1 <1> -0.2918 23 C23 1.1155 -1.1285 -2.3550 C.3 1 <1> 0.0638 24 C24 0.6428 -2.3255 -1.5314 C.3 1 <1> 0.0784 25 O25 1.7443 -3.2061 -1.2946 O.3 1 <1> -0.3895 26 C26 0.0854 -1.8363 -0.1954 C.3 1 <1> -0.0122 27 C27 -0.8401 -2.9014 0.3910 C.3 1 <1> 0.0415 28 C28 -0.3099 -3.3420 1.7547 C.3 1 <1> -0.0343 29 C29 -0.0152 -4.8390 1.7263 C.3 1 <1> -0.0618 30 C30 -1.3565 -3.0498 2.8260 C.3 1 <1> -0.0618 31 C31 -2.2281 -2.3289 0.5517 C.2 1 <1> 0.1967 32 O32 -2.3965 -1.2967 1.1991 O.2 1 <1> -0.3382 33 N33 -3.2685 -2.9408 -0.0069 N.am 1 <1> -0.2987 34 C34 -4.6139 -2.3609 0.1138 C.3 1 <1> 0.0310 35 C35 -5.6273 -3.2787 -0.5685 C.3 1 <1> 0.0071 36 C36 -7.0184 -2.6522 -0.4858 C.3 1 <1> -0.0318 37 N37 -7.9933 -3.5351 -1.1422 N.4 1 <1> 0.2286 38 C38 -9.3317 -2.9324 -1.0625 C.3 1 <1> -0.0099 39 C39 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4.2716 1.1178 -0.7560 H 1 <1> 0.0517 61 H61 5.9492 0.9666 -1.3946 H 1 <1> 0.0517 62 H62 5.6042 2.8994 0.1986 H 1 <1> 0.0309 63 H63 6.2168 3.3841 -1.4246 H 1 <1> 0.0309 64 H64 3.3455 3.5918 -0.3773 H 1 <1> 0.0598 65 H65 2.7216 4.5047 -2.5563 H 1 <1> 0.0309 66 H66 4.4180 4.3715 -3.1475 H 1 <1> 0.0309 67 H67 2.5023 2.0879 -2.4524 H 1 <1> 0.0517 68 H68 3.1470 2.5283 -4.0758 H 1 <1> 0.0517 69 H69 2.7376 5.7121 0.2287 H 1 <1> 0.0871 70 H70 4.0202 5.0896 1.3296 H 1 <1> 0.0871 71 H71 3.8858 8.6129 2.0762 H 1 <1> 0.0524 72 H72 2.4565 7.5922 1.7250 H 1 <1> 0.0524 73 H73 3.7784 6.9685 2.7779 H 1 <1> 0.0524 74 H74 6.2133 -3.6366 -3.0812 H 1 <1> 0.0296 75 H75 5.3344 -3.5221 -1.5129 H 1 <1> 0.0296 76 H76 3.2717 -3.9332 -3.3397 H 1 <1> 0.0266 77 H77 4.6022 -4.9503 -4.0033 H 1 <1> 0.0266 78 H78 4.9011 -6.0012 -1.7678 H 1 <1> 0.0263 79 H79 3.5496 -4.9994 -1.1239 H 1 <1> 0.0263 80 H80 2.7782 -7.2625 -1.7418 H 1 <1> 0.0230 81 H81 2.0058 -6.0206 -2.7756 H 1 <1> 0.0230 82 H82 3.3573 -7.0223 -3.4195 H 1 <1> 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1 <1> 0.0836 105 H105 -10.0761 -3.9812 -2.8034 H 1 <1> 0.0610 106 H106 -10.3638 -4.8268 -1.2390 H 1 <1> 0.0610 107 H107 -12.2713 -3.8395 -2.0933 H 1 <1> 0.2096 108 H108 0.3215 -1.2769 -4.3631 H 1 <1> 0.0291 109 H109 -0.9265 -1.1271 -3.0727 H 1 <1> 0.0291 110 H110 0.5629 1.2155 -2.8004 H 1 <1> 0.0301 111 H111 1.7778 0.8003 -4.8994 H 1 <1> 0.0268 112 H112 0.2250 0.5462 -5.7763 H 1 <1> 0.0268 113 H113 1.2008 3.1432 -4.4743 H 1 <1> 0.0265 114 H114 1.0471 2.8003 -6.2361 H 1 <1> 0.0265 115 H115 -0.8397 4.1864 -5.3203 H 1 <1> 0.0265 116 H116 -1.3878 2.6242 -6.0303 H 1 <1> 0.0265 117 H117 -1.0257 3.2688 -3.0563 H 1 <1> 0.0265 118 H118 -2.5785 3.0146 -3.9333 H 1 <1> 0.0265 119 H119 -1.8477 1.0148 -2.5965 H 1 <1> 0.0268 120 H120 -2.0014 0.6718 -4.3582 H 1 <1> 0.0268 121 H121 6.7510 -1.8455 -4.5944 H 1 <1> 0.0345 122 H122 5.8493 -0.6144 -5.5517 H 1 <1> 0.0345 123 H123 7.0012 1.0332 -6.7751 H 1 <1> 0.0620 124 H124 9.1516 2.0075 -7.5478 H 1 <1> 0.0618 125 H125 11.2799 1.3464 -6.4509 H 1 <1> 0.0618 126 H126 11.2580 -0.2890 -4.5814 H 1 <1> 0.0618 127 H127 9.1076 -1.2632 -3.8085 H 1 <1> 0.0620 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 4 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 1 11 1 12 11 12 2 13 11 13 1 14 13 55 1 15 13 14 1 16 14 15 1 17 15 56 1 18 15 16 1 19 16 17 1 20 17 18 1 21 18 19 1 22 15 20 1 23 20 21 2 24 20 22 1 25 22 23 1 26 23 57 1 27 23 24 1 28 24 58 1 29 24 25 1 30 24 26 1 31 26 27 1 32 27 59 1 33 27 28 1 34 28 29 1 35 28 30 1 36 27 31 1 37 31 32 2 38 31 33 1 39 33 34 1 40 34 35 1 41 35 36 1 42 36 37 1 43 37 38 1 44 38 39 1 45 39 40 1 46 23 41 1 47 41 42 1 48 42 43 1 49 43 44 1 50 44 45 1 51 45 46 1 52 46 47 1 53 47 42 1 54 13 48 1 55 48 49 1 56 49 50 ar 57 50 51 ar 58 51 52 ar 59 52 53 ar 60 53 54 ar 61 54 49 ar 62 2 60 1 63 2 61 1 64 3 62 1 65 3 63 1 66 4 64 1 67 5 65 1 68 5 66 1 69 6 67 1 70 6 68 1 71 8 69 1 72 8 70 1 73 10 71 1 74 10 72 1 75 10 73 1 76 16 74 1 77 16 75 1 78 17 76 1 79 17 77 1 80 18 78 1 81 18 79 1 82 19 80 1 83 19 81 1 84 19 82 1 85 22 83 1 86 25 84 1 87 26 85 1 88 26 86 1 89 28 87 1 90 29 88 1 91 29 89 1 92 29 90 1 93 30 91 1 94 30 92 1 95 30 93 1 96 33 94 1 97 34 95 1 98 34 96 1 99 35 97 1 100 35 98 1 101 36 99 1 102 36 100 1 103 37 101 1 104 37 102 1 105 38 103 1 106 38 104 1 107 39 105 1 108 39 106 1 109 40 107 1 110 41 108 1 111 41 109 1 112 42 110 1 113 43 111 1 114 43 112 1 115 44 113 1 116 44 114 1 117 45 115 1 118 45 116 1 119 46 117 1 120 46 118 1 121 47 119 1 122 47 120 1 123 48 121 1 124 48 122 1 125 50 123 1 126 51 124 1 127 52 125 1 128 53 126 1 129 54 127 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 23 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:47 2004 @MOLECULE 22 23 1 35 36 1 0 0 SMALL GASTEIGER @ATOM 1 F1 7.1200 -1.3589 -2.3149 F 1 <1> -0.2248 2 C2 6.0867 -0.4965 -2.2099 C.ar 1 <1> 0.1201 3 C3 4.9547 -0.6588 -3.0175 C.ar 1 <1> -0.0164 4 C4 3.8832 0.2356 -2.9087 C.ar 1 <1> -0.0227 5 C5 3.9436 1.2922 -1.9922 C.ar 1 <1> 0.0769 6 C6 5.0756 1.4544 -1.1846 C.ar 1 <1> -0.0227 7 C7 6.1472 0.5601 -1.2935 C.ar 1 <1> -0.0164 8 O8 2.8950 2.1674 -1.8856 O.3 1 <1> -0.3019 9 C9 1.9200 1.8936 -0.9630 C.2 1 <1> 0.1737 10 O10 0.8047 1.0874 -1.1791 O.3 1 <1> -0.2894 11 C11 0.0528 1.0550 -0.0069 C.2 1 <1> 0.1289 12 C12 0.6613 1.8083 0.9192 C.2 1 <1> -0.0099 13 C13 1.8846 2.3581 0.2934 C.2 1 <1> 0.0046 14 C14 -1.1861 0.3251 0.1804 C.1 1 <1> -0.0330 15 C15 -2.2113 -0.2789 0.3355 C.1 1 <1> -0.0598 16 C16 -3.4587 -1.0137 0.5241 C.3 1 <1> 0.1311 17 N17 -4.5938 -0.1543 0.1585 N.am 1 <1> -0.1429 18 O18 -4.5771 0.5311 -1.0161 O.3 1 <1> -0.2964 19 C19 -5.6372 -0.0470 0.9762 C.2 1 <1> 0.3129 20 O20 -5.6488 -0.6702 2.0597 O.2 1 <1> -0.3206 21 N21 -6.6683 0.7235 0.6412 N.am 1 <1> -0.2988 22 C22 -3.4558 -2.2566 -0.3612 C.3 1 <1> -0.0263 23 H23 4.9079 -1.4770 -3.7270 H 1 <1> 0.0704 24 H24 3.0067 0.1100 -3.5341 H 1 <1> 0.0699 25 H25 5.1224 2.2725 -0.4749 H 1 <1> 0.0699 26 H26 7.0238 0.6858 -0.6683 H 1 <1> 0.0704 27 H27 0.3205 1.9828 1.9387 H 1 <1> 0.0698 28 H28 2.6156 3.0142 0.7637 H 1 <1> 0.0739 29 H29 -3.5516 -1.3284 1.5740 H 1 <1> 0.0742 30 H30 -5.3806 1.0320 -1.0933 H 1 <1> 0.2125 31 H31 -7.4528 0.8041 1.2561 H 1 <1> 0.1717 32 H32 -6.6590 1.2222 -0.2255 H 1 <1> 0.1717 33 H33 -2.6039 -2.8937 -0.0812 H 1 <1> 0.0264 34 H34 -4.3883 -2.8219 -0.2172 H 1 <1> 0.0264 35 H35 -3.3532 -1.9650 -1.4168 H 1 <1> 0.0264 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 2 13 12 13 1 14 13 9 2 15 11 14 1 16 14 15 3 17 15 16 1 18 16 17 1 19 17 18 1 20 17 19 1 21 19 20 2 22 19 21 1 23 16 22 1 24 3 23 1 25 4 24 1 26 6 25 1 27 7 26 1 28 12 27 1 29 13 28 1 30 16 29 1 31 18 30 1 32 21 31 1 33 21 32 1 34 22 33 1 35 22 34 1 36 22 35 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 58 61 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:47 2004 @MOLECULE 58 61 1 115 118 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -5.5596 -4.0889 -1.7595 N.am 1 <1> -0.2750 2 C2 -4.7929 -4.9246 -2.6947 C.3 1 <1> 0.0707 3 C3 -3.4163 -5.1800 -2.1292 C.ar 1 <1> 0.0501 4 N4 -2.4249 -4.3132 -2.3771 N.ar 1 <1> -0.2844 5 C5 -1.1886 -4.5004 -1.8954 C.ar 1 <1> 0.0155 6 C6 -0.8910 -5.6201 -1.1095 C.ar 1 <1> -0.0365 7 C7 -1.9052 -6.5446 -0.8324 C.ar 1 <1> -0.0506 8 C8 -3.1864 -6.3204 -1.3503 C.ar 1 <1> -0.0315 9 C9 -6.3467 -4.7167 -0.6885 C.3 1 <1> 0.0157 10 C10 -5.5410 -2.7647 -1.8823 C.2 1 <1> 0.2751 11 O11 -5.2508 -2.2429 -2.9805 O.2 1 <1> -0.3317 12 N12 -5.8312 -1.9957 -0.8367 N.am 1 <1> -0.2802 13 C13 -6.1042 -0.5643 -1.0303 C.3 1 <1> 0.1148 14 C14 -7.4960 -0.2341 -0.4930 C.3 1 <1> -0.0150 15 C15 -8.5492 -0.9465 -1.3367 C.3 1 <1> -0.0601 16 C16 -7.7234 1.2733 -0.5619 C.3 1 <1> -0.0601 17 C17 -5.0718 0.2499 -0.2878 C.2 1 <1> 0.2180 18 O18 -4.7310 -0.0772 0.8479 O.2 1 <1> -0.3361 19 N19 -4.5310 1.3208 -0.8619 N.am 1 <1> -0.2918 20 C20 -3.8081 2.3064 -0.0452 C.3 1 <1> 0.0675 21 C21 -2.3750 2.4402 -0.5583 C.3 1 <1> 0.0799 22 O22 -1.5468 2.9784 0.4757 O.3 1 <1> -0.3895 23 C23 -1.8500 1.0647 -0.9673 C.3 1 <1> -0.0018 24 C24 -0.4413 1.2075 -1.5418 C.3 1 <1> 0.0440 25 N25 0.4636 0.2719 -0.8587 N.am 1 <1> -0.2942 26 C26 1.5935 0.7164 -0.3157 C.2 1 <1> 0.2180 27 O27 1.9369 1.8858 -0.4813 O.2 1 <1> -0.3361 28 C28 2.4546 -0.2146 0.5040 C.3 1 <1> 0.1148 29 N29 3.7251 -0.4511 -0.1966 N.am 1 <1> -0.2802 30 C30 4.0498 -1.6799 -0.5883 C.2 1 <1> 0.2751 31 O31 3.1856 -2.5830 -0.5935 O.2 1 <1> -0.3317 32 N32 5.2940 -1.9478 -0.9745 N.am 1 <1> -0.2750 33 C33 5.5603 -3.0986 -1.8494 C.3 1 <1> 0.0707 34 C34 5.5150 -2.6553 -3.2921 C.ar 1 <1> 0.0501 35 N35 4.3483 -2.6566 -3.9512 N.ar 1 <1> -0.2844 36 C36 4.2622 -2.2713 -5.2317 C.ar 1 <1> 0.0155 37 C37 5.4013 -1.8506 -5.9284 C.ar 1 <1> -0.0365 38 C38 6.6356 -1.8378 -5.2678 C.ar 1 <1> -0.0506 39 C39 6.6922 -2.2463 -3.9299 C.ar 1 <1> -0.0315 40 C40 6.4028 -1.0929 -0.5264 C.3 1 <1> 0.0157 41 C41 2.7343 0.4177 1.8666 C.3 1 <1> 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0.0658 85 H85 4.3452 0.3120 -0.3787 H 1 <1> 0.1744 86 H86 6.5583 -3.5079 -1.6339 H 1 <1> 0.0594 87 H87 4.7952 -3.8727 -1.6907 H 1 <1> 0.0594 88 H88 3.3012 -2.2855 -5.7330 H 1 <1> 0.0910 89 H89 5.3287 -1.5393 -6.9642 H 1 <1> 0.0687 90 H90 7.5331 -1.5167 -5.7840 H 1 <1> 0.0639 91 H91 7.6350 -2.2459 -3.3950 H 1 <1> 0.0691 92 H92 6.0023 -0.2936 0.1145 H 1 <1> 0.0472 93 H93 7.1250 -1.6877 0.0520 H 1 <1> 0.0472 94 H94 6.9014 -0.6390 -1.3955 H 1 <1> 0.0472 95 H95 2.9065 1.4977 1.7488 H 1 <1> 0.0323 96 H96 4.1578 0.2225 3.4688 H 1 <1> 0.0233 97 H97 3.7845 -1.3144 2.6284 H 1 <1> 0.0233 98 H98 4.8392 -0.0845 1.8412 H 1 <1> 0.0233 99 H99 0.6487 0.6861 2.3246 H 1 <1> 0.0233 100 H100 1.3330 -0.8644 2.9037 H 1 <1> 0.0233 101 H101 1.7189 0.6723 3.7606 H 1 <1> 0.0233 102 H102 0.5520 0.9513 -3.4477 H 1 <1> 0.0335 103 H103 -0.8779 -0.1154 -3.1984 H 1 <1> 0.0335 104 H104 -3.1296 0.7055 -3.5689 H 1 <1> 0.0620 105 H105 -4.5670 2.3586 -4.7401 H 1 <1> 0.0618 106 H106 -3.5878 4.4814 -5.5799 H 1 <1> 0.0618 107 H107 -1.1712 4.9512 -5.2485 H 1 <1> 0.0618 108 H108 0.2662 3.2981 -4.0773 H 1 <1> 0.0620 109 H109 -4.5360 3.9952 -1.1865 H 1 <1> 0.0336 110 H110 -5.5358 3.5757 0.2521 H 1 <1> 0.0336 111 H111 -4.7253 4.1374 2.5321 H 1 <1> 0.0620 112 H112 -3.4835 5.8112 3.8834 H 1 <1> 0.0618 113 H113 -1.8145 7.2947 2.7951 H 1 <1> 0.0618 114 H114 -1.3874 7.1041 0.3556 H 1 <1> 0.0618 115 H115 -2.6292 5.4303 -0.9957 H 1 <1> 0.0620 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 3 ar 9 1 9 1 10 1 10 1 11 10 11 2 12 10 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 14 16 1 17 13 17 1 18 17 18 2 19 17 19 1 20 19 20 1 21 20 21 1 22 21 58 1 23 21 22 1 24 21 23 1 25 23 24 1 26 24 25 1 27 25 26 1 28 26 27 2 29 26 28 1 30 28 29 1 31 29 30 1 32 30 31 2 33 30 32 1 34 32 33 1 35 33 34 1 36 34 35 ar 37 35 36 ar 38 36 37 ar 39 37 38 ar 40 38 39 ar 41 39 34 ar 42 32 40 1 43 28 41 1 44 41 42 1 45 41 43 1 46 24 44 1 47 44 45 1 48 45 46 ar 49 46 47 ar 50 47 48 ar 51 48 49 ar 52 49 50 ar 53 50 45 ar 54 20 51 1 55 51 52 1 56 52 53 ar 57 53 54 ar 58 54 55 ar 59 55 56 ar 60 56 57 ar 61 57 52 ar 62 2 59 1 63 2 60 1 64 5 61 1 65 6 62 1 66 7 63 1 67 8 64 1 68 9 65 1 69 9 66 1 70 9 67 1 71 12 68 1 72 13 69 1 73 14 70 1 74 15 71 1 75 15 72 1 76 15 73 1 77 16 74 1 78 16 75 1 79 16 76 1 80 19 77 1 81 20 78 1 82 22 79 1 83 23 80 1 84 23 81 1 85 24 82 1 86 25 83 1 87 28 84 1 88 29 85 1 89 33 86 1 90 33 87 1 91 36 88 1 92 37 89 1 93 38 90 1 94 39 91 1 95 40 92 1 96 40 93 1 97 40 94 1 98 41 95 1 99 42 96 1 100 42 97 1 101 42 98 1 102 43 99 1 103 43 100 1 104 43 101 1 105 44 102 1 106 44 103 1 107 46 104 1 108 47 105 1 109 48 106 1 110 49 107 1 111 50 108 1 112 51 109 1 113 51 110 1 114 53 111 1 115 54 112 1 116 55 113 1 117 56 114 1 118 57 115 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 24 25 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:47 2004 @MOLECULE 24 25 1 40 41 1 0 0 SMALL GASTEIGER @ATOM 1 F1 5.6673 0.9327 -4.8356 F 1 <1> -0.2248 2 C2 4.6511 1.5388 -4.1855 C.ar 1 <1> 0.1201 3 C3 3.3396 1.4046 -4.6568 C.ar 1 <1> -0.0164 4 C4 2.2858 2.0331 -3.9826 C.ar 1 <1> -0.0227 5 C5 2.5434 2.7957 -2.8372 C.ar 1 <1> 0.0769 6 C6 3.8549 2.9299 -2.3660 C.ar 1 <1> -0.0227 7 C7 4.9087 2.3014 -3.0401 C.ar 1 <1> -0.0164 8 O8 1.5122 3.4108 -2.1775 O.3 1 <1> -0.3019 9 C9 0.9041 2.7289 -1.1567 C.2 1 <1> 0.1737 10 O10 -0.1283 1.8051 -1.3026 O.3 1 <1> -0.2906 11 C11 -0.4751 1.3314 -0.0394 C.2 1 <1> 0.1434 12 C12 0.3023 1.9268 0.8753 C.2 1 <1> -0.0110 13 C13 1.2061 2.8425 0.1439 C.2 1 <1> 0.0046 14 C14 -1.5301 0.3333 0.2459 C.2 1 <1> 0.2509 15 O15 -1.7654 0.0019 1.4068 O.2 1 <1> -0.3291 16 N16 -2.2237 -0.2052 -0.7530 N.am 1 <1> -0.2877 17 C17 -3.1768 -1.2916 -0.4841 C.3 1 <1> 0.0595 18 C18 -4.0560 -1.5137 -1.7140 C.3 1 <1> 0.0841 19 N19 -4.7370 -0.2586 -2.0627 N.am 1 <1> -0.1558 20 O20 -4.2368 0.5359 -3.0467 O.3 1 <1> -0.2974 21 C21 -5.8424 0.1002 -1.4158 C.2 1 <1> 0.3118 22 O22 -6.3622 -0.6782 -0.5873 O.2 1 <1> -0.3206 23 N23 -6.3946 1.2872 -1.6505 N.am 1 <1> -0.2988 24 C24 -2.4113 -2.5732 -0.1678 C.3 1 <1> -0.0403 25 H25 3.1401 0.8141 -5.5437 H 1 <1> 0.0704 26 H26 1.2704 1.9292 -4.3475 H 1 <1> 0.0699 27 H27 4.0544 3.5205 -1.4792 H 1 <1> 0.0699 28 H28 5.9241 2.4052 -2.6752 H 1 <1> 0.0704 29 H29 0.2744 1.7672 1.9522 H 1 <1> 0.0698 30 H30 1.9699 3.4852 0.5791 H 1 <1> 0.0739 31 H31 -2.0969 0.1289 -1.6870 H 1 <1> 0.1796 32 H32 -3.8040 -1.0324 0.3815 H 1 <1> 0.0571 33 H33 -3.4344 -1.8297 -2.5647 H 1 <1> 0.0593 34 H34 -4.8134 -2.2814 -1.4974 H 1 <1> 0.0593 35 H35 -4.7944 1.2992 -3.1413 H 1 <1> 0.2124 36 H36 -7.2257 1.5570 -1.1642 H 1 <1> 0.1717 37 H37 -5.9787 1.9099 -2.3133 H 1 <1> 0.1717 38 H38 -3.1314 -3.3804 0.0320 H 1 <1> 0.0252 39 H39 -1.7842 -2.8570 -1.0258 H 1 <1> 0.0252 40 H40 -1.7833 -2.4249 0.7230 H 1 <1> 0.0252 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 2 13 12 13 1 14 13 9 2 15 11 14 1 16 14 15 2 17 14 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 19 21 1 23 21 22 2 24 21 23 1 25 17 24 1 26 3 25 1 27 4 26 1 28 6 27 1 29 7 28 1 30 12 29 1 31 13 30 1 32 16 31 1 33 17 32 1 34 18 33 1 35 18 34 1 36 20 35 1 37 23 36 1 38 23 37 1 39 24 38 1 40 24 39 1 41 24 40 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 23 24 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:48 2004 @MOLECULE 23 24 1 35 36 1 0 0 SMALL GASTEIGER @ATOM 1 F1 6.5164 -2.9928 -1.9794 F 1 <1> -0.2248 2 C2 5.5577 -2.0432 -2.0196 C.ar 1 <1> 0.1201 3 C3 4.2802 -2.3582 -2.4978 C.ar 1 <1> -0.0164 4 C4 3.2859 -1.3734 -2.5396 C.ar 1 <1> -0.0227 5 C5 3.5692 -0.0737 -2.1031 C.ar 1 <1> 0.0769 6 C6 4.8467 0.2412 -1.6248 C.ar 1 <1> -0.0227 7 C7 5.8410 -0.7435 -1.5831 C.ar 1 <1> -0.0164 8 O8 2.5963 0.8899 -2.1439 O.3 1 <1> -0.3019 9 C9 1.8194 1.0672 -1.0295 C.2 1 <1> 0.1737 10 O10 0.6572 0.3592 -0.7320 O.3 1 <1> -0.2894 11 C11 0.1573 0.8259 0.4815 C.2 1 <1> 0.1289 12 C12 0.9653 1.7913 0.9405 C.2 1 <1> -0.0099 13 C13 2.0545 1.9498 -0.0490 C.2 1 <1> 0.0046 14 C14 -1.0417 0.3455 1.1404 C.1 1 <1> -0.0330 15 C15 -2.0340 -0.0520 1.6857 C.1 1 <1> -0.0598 16 C16 -3.2412 -0.5357 2.3491 C.3 1 <1> 0.1311 17 N17 -4.3975 0.2515 1.8972 N.am 1 <1> -0.1429 18 O18 -4.3309 1.6097 1.8806 O.3 1 <1> -0.2964 19 C19 -5.5089 -0.3647 1.5045 C.2 1 <1> 0.3129 20 O20 -5.5716 -1.6129 1.5236 O.2 1 <1> -0.3206 21 N21 -6.5535 0.3474 1.0914 N.am 1 <1> -0.2988 22 C22 -3.0850 -0.3886 3.8600 C.3 1 <1> -0.0263 23 H23 -3.3965 -1.5835 2.1009 H 1 <1> 0.0742 24 H24 4.0609 -3.3646 -2.8357 H 1 <1> 0.0704 25 H25 2.2967 -1.6173 -2.9099 H 1 <1> 0.0699 26 H26 5.0660 1.2475 -1.2867 H 1 <1> 0.0699 27 H27 6.8302 -0.4996 -1.2129 H 1 <1> 0.0704 28 H28 0.8437 2.3526 1.8657 H 1 <1> 0.0698 29 H29 2.8871 2.6494 0.0087 H 1 <1> 0.0739 30 H30 -5.1570 1.9560 1.5643 H 1 <1> 0.2125 31 H31 -7.3891 -0.1158 0.7961 H 1 <1> 0.1717 32 H32 -6.5033 1.3460 1.0761 H 1 <1> 0.1717 33 H33 -2.2183 -0.9802 4.1897 H 1 <1> 0.0264 34 H34 -2.9172 0.6672 4.1187 H 1 <1> 0.0264 35 H35 -3.9868 -0.7605 4.3683 H 1 <1> 0.0264 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 2 13 12 13 1 14 13 9 2 15 11 14 1 16 14 15 3 17 15 16 1 18 16 23 1 19 16 17 1 20 17 18 1 21 17 19 1 22 19 20 2 23 19 21 1 24 16 22 1 25 3 24 1 26 4 25 1 27 6 26 1 28 7 27 1 29 12 28 1 30 13 29 1 31 18 30 1 32 21 31 1 33 21 32 1 34 22 33 1 35 22 34 1 36 22 35 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 23 24 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:48 2004 @MOLECULE 23 24 1 35 36 1 0 0 SMALL GASTEIGER @ATOM 1 F1 7.1200 -1.3589 -2.3149 F 1 <1> -0.2248 2 C2 6.0867 -0.4965 -2.2099 C.ar 1 <1> 0.1201 3 C3 4.9547 -0.6588 -3.0175 C.ar 1 <1> -0.0164 4 C4 3.8832 0.2356 -2.9087 C.ar 1 <1> -0.0227 5 C5 3.9436 1.2922 -1.9922 C.ar 1 <1> 0.0769 6 C6 5.0756 1.4544 -1.1846 C.ar 1 <1> -0.0227 7 C7 6.1472 0.5601 -1.2935 C.ar 1 <1> -0.0164 8 O8 2.8950 2.1674 -1.8856 O.3 1 <1> -0.3019 9 C9 1.9200 1.8936 -0.9630 C.2 1 <1> 0.1737 10 O10 0.8047 1.0874 -1.1791 O.3 1 <1> -0.2894 11 C11 0.0528 1.0550 -0.0069 C.2 1 <1> 0.1289 12 C12 0.6613 1.8083 0.9192 C.2 1 <1> -0.0099 13 C13 1.8846 2.3581 0.2934 C.2 1 <1> 0.0046 14 C14 -1.1861 0.3251 0.1804 C.1 1 <1> -0.0330 15 C15 -2.2113 -0.2789 0.3355 C.1 1 <1> -0.0598 16 C16 -3.4587 -1.0137 0.5241 C.3 1 <1> 0.1311 17 N17 -4.5938 -0.1543 0.1585 N.am 1 <1> -0.1429 18 O18 -4.5771 0.5311 -1.0161 O.3 1 <1> -0.2964 19 C19 -5.6372 -0.0470 0.9762 C.2 1 <1> 0.3129 20 O20 -5.6488 -0.6702 2.0597 O.2 1 <1> -0.3206 21 N21 -6.6683 0.7235 0.6412 N.am 1 <1> -0.2988 22 C22 -3.4558 -2.2566 -0.3612 C.3 1 <1> -0.0263 23 H23 -3.5502 -1.3113 1.5667 H 1 <1> 0.0742 24 H24 4.9079 -1.4770 -3.7270 H 1 <1> 0.0704 25 H25 3.0067 0.1100 -3.5341 H 1 <1> 0.0699 26 H26 5.1224 2.2725 -0.4749 H 1 <1> 0.0699 27 H27 7.0238 0.6858 -0.6683 H 1 <1> 0.0704 28 H28 0.3205 1.9828 1.9387 H 1 <1> 0.0698 29 H29 2.6156 3.0142 0.7637 H 1 <1> 0.0739 30 H30 -5.3806 1.0320 -1.0933 H 1 <1> 0.2125 31 H31 -7.4528 0.8041 1.2561 H 1 <1> 0.1717 32 H32 -6.6590 1.2222 -0.2255 H 1 <1> 0.1717 33 H33 -2.6039 -2.8937 -0.0812 H 1 <1> 0.0264 34 H34 -4.3883 -2.8219 -0.2172 H 1 <1> 0.0264 35 H35 -3.3532 -1.9650 -1.4168 H 1 <1> 0.0264 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 2 13 12 13 1 14 13 9 2 15 11 14 1 16 14 15 3 17 15 16 1 18 16 23 1 19 16 17 1 20 17 18 1 21 17 19 1 22 19 20 2 23 19 21 1 24 16 22 1 25 3 24 1 26 4 25 1 27 6 26 1 28 7 27 1 29 12 28 1 30 13 29 1 31 18 30 1 32 21 31 1 33 21 32 1 34 22 33 1 35 22 34 1 36 22 35 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 12 13 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:48 2004 @MOLECULE 12 13 1 24 25 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.5133 -1.1131 -0.0875 N.4 1 <1> 0.2352 2 C2 1.5255 0.3549 -0.0122 C.3 1 <1> 0.0319 3 C3 2.1444 0.7994 -1.3505 C.3 1 <1> 0.0030 4 C4 3.1542 -0.3306 -1.6241 C.3 1 <1> -0.0069 5 C5 2.7213 -1.5563 -0.7983 C.3 1 <1> -0.0327 6 C6 0.1368 0.9171 0.1762 C.2 1 <1> 0.1348 7 O7 -0.1784 2.0938 0.8518 O.3 1 <1> -0.2343 8 N8 -1.5674 2.2624 0.8028 N.2 1 <1> -0.1621 9 C9 -2.1043 1.2565 0.1377 C.2 1 <1> 0.0678 10 C10 -0.9973 0.3670 -0.2787 C.2 1 <1> 0.0129 11 C11 -3.5734 1.0518 -0.1452 C.3 1 <1> -0.0137 12 H12 2.1046 0.7103 0.8375 H 1 <1> 0.0946 13 H13 1.5137 -1.5065 0.8405 H 1 <1> 0.2022 14 H14 0.6995 -1.4262 -0.5932 H 1 <1> 0.2022 15 H15 1.3902 0.8499 -2.1496 H 1 <1> 0.0328 16 H16 2.6585 1.7675 -1.2583 H 1 <1> 0.0328 17 H17 3.1523 -0.5925 -2.6924 H 1 <1> 0.0319 18 H18 4.1638 -0.0220 -1.3154 H 1 <1> 0.0319 19 H19 2.4844 -2.4089 -1.4517 H 1 <1> 0.0814 20 H20 3.5012 -1.8419 -0.0771 H 1 <1> 0.0814 21 H21 -1.0872 -0.5580 -0.8464 H 1 <1> 0.0769 22 H22 -3.7014 0.1225 -0.7197 H 1 <1> 0.0320 23 H23 -4.1293 0.9678 0.8002 H 1 <1> 0.0320 24 H24 -3.9627 1.8943 -0.7356 H 1 <1> 0.0320 @BOND 1 1 2 1 2 2 12 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 1 1 7 2 6 1 8 6 7 1 9 7 8 1 10 8 9 2 11 9 10 1 12 10 6 2 13 9 11 1 14 1 13 1 15 1 14 1 16 3 15 1 17 3 16 1 18 4 17 1 19 4 18 1 20 5 19 1 21 5 20 1 22 10 21 1 23 11 22 1 24 11 23 1 25 11 24 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 30 34 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:48 2004 @MOLECULE 30 34 1 47 51 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -4.8238 1.6088 0.1073 S.3 1 <1> -0.0763 2 C2 -4.5190 -0.1326 0.0202 C.2 1 <1> 0.0979 3 N3 -3.2512 -0.2766 0.3583 N.2 1 <1> -0.2533 4 C4 -2.5259 0.8786 0.6738 C.2 1 <1> 0.1222 5 C5 -3.1825 2.0447 0.6064 C.2 1 <1> 0.0176 6 C6 -1.0997 0.8147 1.0639 C.2 1 <1> 0.2033 7 O7 -0.6976 1.4574 2.0325 O.2 1 <1> -0.3308 8 C8 -0.1572 -0.0225 0.2885 C.2 1 <1> 0.0578 9 C9 -0.3605 -0.5134 -0.9417 C.2 1 <1> 0.0220 10 N10 0.7150 -1.2394 -1.3490 N.pl3 1 <1> -0.3034 11 C11 1.6946 -1.2318 -0.3280 C.ar 1 <1> 0.0625 12 C12 1.1824 -0.4710 0.7298 C.ar 1 <1> 0.0171 13 C13 1.9416 -0.2871 1.8916 C.ar 1 <1> -0.0498 14 C14 3.2129 -0.8640 1.9957 C.ar 1 <1> -0.0354 15 C15 3.7251 -1.6247 0.9379 C.ar 1 <1> 0.0631 16 C16 2.9660 -1.8086 -0.2239 C.ar 1 <1> -0.0083 17 O17 4.9693 -2.1892 1.0397 O.3 1 <1> -0.3588 18 C18 6.0054 -1.6879 0.1913 C.3 1 <1> 0.0669 19 C19 6.5083 -0.3719 0.7347 C.ar 1 <1> -0.0248 20 C20 6.2099 0.8214 0.0662 C.ar 1 <1> -0.0567 21 C21 6.6761 2.0416 0.5700 C.ar 1 <1> -0.0614 22 C22 7.4408 2.0684 1.7424 C.ar 1 <1> -0.0617 23 C23 7.7392 0.8751 2.4110 C.ar 1 <1> -0.0614 24 C24 7.2730 -0.3450 1.9071 C.ar 1 <1> -0.0567 25 C25 -5.4780 -1.1968 -0.3513 C.ar 1 <1> 0.0373 26 C26 -5.0249 -2.4856 -0.6571 C.ar 1 <1> 0.0289 27 N27 -5.8920 -3.4503 -0.9936 N.ar 1 <1> -0.2865 28 C28 -7.2114 -3.2237 -1.0506 C.ar 1 <1> 0.0173 29 C29 -7.7318 -1.9576 -0.7570 C.ar 1 <1> -0.0337 30 C30 -6.8512 -0.9288 -0.4020 C.ar 1 <1> -0.0371 31 H31 -2.7926 3.0403 0.8130 H 1 <1> 0.0826 32 H32 -1.2611 -0.3534 -1.5327 H 1 <1> 0.0743 33 H33 0.8025 -1.7186 -2.2565 H 1 <1> 0.1882 34 H34 1.5450 0.3020 2.7106 H 1 <1> 0.0620 35 H35 3.8007 -0.7217 2.8953 H 1 <1> 0.0635 36 H36 3.3627 -2.3976 -1.0429 H 1 <1> 0.0660 37 H37 6.8408 -2.4028 0.1604 H 1 <1> 0.0575 38 H38 5.6117 -1.5270 -0.8231 H 1 <1> 0.0575 39 H39 5.6178 0.8006 -0.8416 H 1 <1> 0.0621 40 H40 6.4450 2.9656 0.0523 H 1 <1> 0.0618 41 H41 7.8019 3.0131 2.1325 H 1 <1> 0.0618 42 H42 8.3312 0.8959 3.3188 H 1 <1> 0.0618 43 H43 7.5041 -1.2690 2.4247 H 1 <1> 0.0621 44 H44 -3.9639 -2.7050 -0.6214 H 1 <1> 0.0930 45 H45 -7.8826 -4.0288 -1.3268 H 1 <1> 0.0921 46 H46 -8.7996 -1.7768 -0.8038 H 1 <1> 0.0699 47 H47 -7.2272 0.0610 -0.1697 H 1 <1> 0.0659 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 4 6 1 7 6 7 2 8 6 8 1 9 8 9 2 10 9 10 1 11 10 11 1 12 11 12 ar 13 12 8 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 11 ar 19 15 17 1 20 17 18 1 21 18 19 1 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 19 ar 28 2 25 1 29 25 26 ar 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 25 ar 35 5 31 1 36 9 32 1 37 10 33 1 38 13 34 1 39 14 35 1 40 16 36 1 41 18 37 1 42 18 38 1 43 20 39 1 44 21 40 1 45 22 41 1 46 23 42 1 47 24 43 1 48 26 44 1 49 28 45 1 50 29 46 1 51 30 47 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 23 26 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:48 2004 @MOLECULE 23 26 1 40 43 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.5307 0.9538 -0.7451 N.pl3 1 <1> -0.2917 2 C2 0.3030 0.0256 -1.7885 C.ar 1 <1> 0.1176 3 C3 1.1633 -0.7414 -2.5833 C.ar 1 <1> 0.2026 4 N4 0.6609 -1.5573 -3.5200 N.ar 1 <1> -0.1770 5 N5 -0.6699 -1.6619 -3.7215 N.ar 1 <1> -0.1836 6 C6 -1.5420 -0.9529 -2.9919 C.ar 1 <1> 0.1602 7 C7 -1.0772 -0.0822 -1.9968 C.ar 1 <1> 0.0573 8 C8 -1.7343 0.8270 -1.0314 C.ar 1 <1> 0.0006 9 C9 -0.7177 1.4386 -0.2881 C.ar 1 <1> 0.0481 10 C10 -1.0413 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-5.8573 H 1 <1> 0.0402 32 H32 -5.0168 -1.8181 -4.6736 H 1 <1> 0.0402 33 H33 -5.2151 -0.1112 -4.1332 H 1 <1> 0.0402 34 H34 5.4652 -1.6620 -1.3057 H 1 <1> 0.0671 35 H35 3.6874 -3.3381 -0.6089 H 1 <1> 0.0288 36 H36 2.1092 -2.5568 -0.2823 H 1 <1> 0.0288 37 H37 2.3688 -3.4690 -1.8138 H 1 <1> 0.0288 38 H38 6.7649 0.4587 -2.3484 H 1 <1> 0.0307 39 H39 6.0386 1.0417 -3.8783 H 1 <1> 0.0307 40 H40 5.7789 1.9539 -2.3469 H 1 <1> 0.0307 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 ar 9 8 9 ar 10 9 1 1 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 8 ar 16 6 14 1 17 14 15 1 18 15 16 1 19 3 17 1 20 17 18 1 21 18 19 2 22 19 20 1 23 20 21 2 24 21 17 1 25 21 22 1 26 19 23 1 27 1 24 1 28 10 25 1 29 11 26 1 30 12 27 1 31 13 28 1 32 14 29 1 33 15 30 1 34 16 31 1 35 16 32 1 36 16 33 1 37 20 34 1 38 22 35 1 39 22 36 1 40 22 37 1 41 23 38 1 42 23 39 1 43 23 40 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 54 57 1 # Creating user name: jfpei # Creation time: Mon Dec 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2.3727 H 1 <1> 0.0232 85 H85 -7.9683 1.8957 2.6765 H 1 <1> 0.0232 86 H86 -8.1361 -0.5957 -0.8098 H 1 <1> 0.0232 87 H87 -9.5120 -0.5893 0.3369 H 1 <1> 0.0232 88 H88 -9.1905 0.8480 -0.7003 H 1 <1> 0.0232 89 H89 -2.3023 -2.3964 2.1181 H 1 <1> 0.0291 90 H90 -3.6603 -3.4196 1.5234 H 1 <1> 0.0291 91 H91 -1.6251 -2.4843 -0.4846 H 1 <1> 0.0301 92 H92 -0.1804 -3.1710 1.3851 H 1 <1> 0.0268 93 H93 -1.1159 -4.6982 1.5789 H 1 <1> 0.0268 94 H94 0.5828 -3.8730 -0.8346 H 1 <1> 0.0265 95 H95 0.9483 -5.1701 0.3607 H 1 <1> 0.0265 96 H96 0.0264 -6.0429 -1.8092 H 1 <1> 0.0265 97 H97 -0.9953 -6.4614 -0.3858 H 1 <1> 0.0265 98 H98 -1.5001 -4.2273 -2.4219 H 1 <1> 0.0265 99 H99 -2.4356 -5.7544 -2.2279 H 1 <1> 0.0265 100 H100 -3.5643 -3.7551 -1.2038 H 1 <1> 0.0268 101 H101 -3.1990 -5.0523 -0.0084 H 1 <1> 0.0268 102 H102 7.1697 4.5914 -2.8670 H 1 <1> 0.3654 103 H103 8.8607 3.2434 -2.2592 H 1 <1> 0.0442 104 H104 8.6176 3.8748 -0.6009 H 1 <1> 0.0442 105 H105 8.5229 2.1043 -0.9190 H 1 <1> 0.0442 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 4 7 1 8 7 8 2 9 7 9 2 10 7 10 1 11 10 11 1 12 11 50 1 13 11 12 1 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 13 ar 21 11 19 1 22 19 20 2 23 19 21 1 24 21 22 1 25 22 51 1 26 22 23 1 27 23 24 1 28 24 25 1 29 25 26 2 30 26 27 1 31 27 28 1 32 28 24 2 33 22 29 1 34 29 30 2 35 29 31 1 36 31 32 1 37 32 52 1 38 32 33 1 39 33 53 1 40 33 34 1 41 33 35 1 42 35 54 1 43 35 36 1 44 35 37 1 45 37 38 1 46 38 39 1 47 38 40 1 48 32 41 1 49 41 42 1 50 42 43 1 51 43 44 1 52 44 45 1 53 45 46 1 54 46 47 1 55 47 42 1 56 1 48 1 57 1 49 1 58 2 55 1 59 2 56 1 60 3 57 1 61 3 58 1 62 5 59 1 63 5 60 1 64 6 61 1 65 6 62 1 66 10 63 1 67 10 64 1 68 12 65 1 69 12 66 1 70 14 67 1 71 15 68 1 72 16 69 1 73 17 70 1 74 18 71 1 75 21 72 1 76 23 73 1 77 23 74 1 78 26 75 1 79 28 76 1 80 31 77 1 81 34 78 1 82 36 79 1 83 37 80 1 84 37 81 1 85 38 82 1 86 39 83 1 87 39 84 1 88 39 85 1 89 40 86 1 90 40 87 1 91 40 88 1 92 41 89 1 93 41 90 1 94 42 91 1 95 43 92 1 96 43 93 1 97 44 94 1 98 44 95 1 99 45 96 1 100 45 97 1 101 46 98 1 102 46 99 1 103 47 100 1 104 47 101 1 105 48 102 1 106 49 103 1 107 49 104 1 108 49 105 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 31 35 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:48 2004 @MOLECULE 31 35 1 48 52 1 0 0 SMALL GASTEIGER @ATOM 1 O1 4.8068 -0.8605 -1.9136 O.3 1 <1> -0.3303 2 C2 5.7790 -1.1534 -0.9066 C.3 1 <1> 0.1387 3 O3 5.5311 -0.1803 0.1115 O.3 1 <1> -0.3303 4 C4 4.2066 0.1506 -0.0024 C.ar 1 <1> 0.1051 5 C5 3.7571 -0.2716 -1.2593 C.ar 1 <1> 0.1051 6 C6 2.4264 -0.0543 -1.6361 C.ar 1 <1> -0.0148 7 C7 1.5452 0.5853 -0.7561 C.ar 1 <1> -0.0183 8 C8 1.9947 1.0075 0.5007 C.ar 1 <1> -0.0272 9 C9 3.3254 0.7902 0.8776 C.ar 1 <1> -0.0155 10 C10 1.0835 1.7014 1.4848 C.3 1 <1> -0.0168 11 C11 -0.4121 1.5563 1.1475 C.3 1 <1> 0.0044 12 C12 -0.6487 1.8200 -0.3512 C.3 1 <1> 0.0757 13 C13 0.1200 0.7969 -1.2079 C.3 1 <1> 0.0379 14 C14 -0.6159 -0.5216 -1.2125 C.ar 1 <1> -0.0132 15 C15 -0.2331 -1.5400 -0.3314 C.ar 1 <1> -0.0085 16 C16 -0.9154 -2.7625 -0.3357 C.ar 1 <1> 0.1111 17 C17 -1.9805 -2.9666 -1.2210 C.ar 1 <1> 0.1332 18 C18 -2.3633 -1.9482 -2.1021 C.ar 1 <1> 0.1111 19 C19 -1.6811 -0.7257 -2.0979 C.ar 1 <1> -0.0085 20 O20 -3.4057 -2.1479 -2.9685 O.3 1 <1> -0.3547 21 C21 -4.0982 -3.3976 -2.9088 C.3 1 <1> 0.0332 22 O22 -2.6482 -4.1629 -1.2252 O.3 1 <1> -0.3655 23 O23 -0.5407 -3.7591 0.5265 O.3 1 <1> -0.3547 24 C24 -0.8368 -3.5916 1.9155 C.3 1 <1> 0.0332 25 C25 -2.1107 2.1729 -0.4863 C.2 1 <1> 0.2591 26 O26 -2.6153 2.4204 0.7412 O.3 1 <1> -0.3025 27 C27 -1.6271 2.2738 1.7644 C.3 1 <1> 0.0611 28 O28 -2.7341 2.2258 -1.5337 O.2 1 <1> -0.2961 29 H29 -0.6224 0.4968 1.2774 H 1 <1> 0.0339 30 H30 -0.1299 2.7582 -0.5365 H 1 <1> 0.0483 31 H31 0.1063 1.1057 -2.2511 H 1 <1> 0.0436 32 H32 5.6399 -2.1678 -0.5045 H 1 <1> 0.0800 33 H33 6.8009 -1.0419 -1.2979 H 1 <1> 0.0800 34 H34 2.0783 -0.3813 -2.6092 H 1 <1> 0.0719 35 H35 3.6734 1.1172 1.8508 H 1 <1> 0.0719 36 H36 1.2471 1.2710 2.4837 H 1 <1> 0.0327 37 H37 1.3242 2.7747 1.4949 H 1 <1> 0.0327 38 H38 0.5916 -1.3820 0.3542 H 1 <1> 0.0755 39 H39 -1.9776 0.0628 -2.7801 H 1 <1> 0.0755 40 H40 -4.9001 -3.3990 -3.6618 H 1 <1> 0.0493 41 H41 -3.4030 -4.2223 -3.1243 H 1 <1> 0.0493 42 H42 -4.5429 -3.5328 -1.9119 H 1 <1> 0.0493 43 H43 -2.2626 -4.7346 -0.5718 H 1 <1> 0.1968 44 H44 -0.4743 -4.4713 2.4676 H 1 <1> 0.0493 45 H45 -0.3318 -2.6937 2.3011 H 1 <1> 0.0493 46 H46 -1.9236 -3.5015 2.0591 H 1 <1> 0.0493 47 H47 -1.3158 3.2610 2.1366 H 1 <1> 0.0550 48 H48 -2.0243 1.6689 2.5928 H 1 <1> 0.0550 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 ar 5 5 1 1 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 4 ar 11 8 10 1 12 10 11 1 13 11 29 1 14 11 12 1 15 12 30 1 16 12 13 1 17 13 31 1 18 13 7 1 19 13 14 1 20 14 15 ar 21 15 16 ar 22 16 17 ar 23 17 18 ar 24 18 19 ar 25 19 14 ar 26 18 20 1 27 20 21 1 28 17 22 1 29 16 23 1 30 23 24 1 31 12 25 1 32 25 26 1 33 26 27 1 34 27 11 1 35 25 28 2 36 2 32 1 37 2 33 1 38 6 34 1 39 9 35 1 40 10 36 1 41 10 37 1 42 15 38 1 43 19 39 1 44 21 40 1 45 21 41 1 46 21 42 1 47 22 43 1 48 24 44 1 49 24 45 1 50 24 46 1 51 27 47 1 52 27 48 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 23 24 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:48 2004 @MOLECULE 23 24 1 49 50 1 0 0 SMALL GASTEIGER @ATOM 1 N1 4.0032 0.5717 1.4912 N.pl3 1 <1> -0.2696 2 C2 4.8680 1.5045 1.0101 C.2 1 <1> 0.0783 3 N3 4.3801 1.9957 -0.1137 N.2 1 <1> -0.2692 4 C4 3.1596 1.3572 -0.3645 C.2 1 <1> 0.1491 5 C5 2.9506 0.4884 0.6340 C.2 1 <1> 0.1570 6 C6 1.7111 -0.3195 0.5980 C.2 1 <1> 0.2616 7 N7 0.8823 -0.1314 -0.4250 N.am 1 <1> -0.1964 8 C8 1.1451 0.7477 -1.3879 C.2 1 <1> 0.3198 9 N9 2.2539 1.4819 -1.3713 N.am 1 <1> -0.2235 10 C10 2.5040 2.4415 -2.4564 C.3 1 <1> 0.0305 11 O11 0.3330 0.8867 -2.3280 O.2 1 <1> -0.3161 12 C12 -0.3585 -0.9166 -0.4933 C.3 1 <1> 0.0459 13 C13 -1.4883 -0.1439 0.1857 C.3 1 <1> -0.0303 14 C14 -2.7671 -0.9797 0.1553 C.3 1 <1> -0.0485 15 C15 -3.9080 -0.1887 0.7936 C.3 1 <1> -0.0245 16 C16 -5.2239 -0.9380 0.5896 C.3 1 <1> 0.0605 17 O17 -5.3341 -1.3443 -0.7771 O.3 1 <1> -0.3891 18 C18 -5.2529 -2.1695 1.4903 C.3 1 <1> -0.0363 19 C19 -6.3914 -0.0214 0.9435 C.3 1 <1> -0.0363 20 O20 1.4567 -1.1357 1.4823 O.2 1 <1> -0.3293 21 C21 4.1761 -0.2107 2.7237 C.3 1 <1> 0.0352 22 C22 4.9619 -1.4838 2.4127 C.3 1 <1> -0.0342 23 C23 5.1019 -2.3181 3.6828 C.3 1 <1> -0.0633 24 H24 5.8080 1.7978 1.4753 H 1 <1> 0.0999 25 H25 1.6685 2.4001 -3.1707 H 1 <1> 0.0507 26 H26 2.5754 3.4601 -2.0473 H 1 <1> 0.0507 27 H27 3.4358 2.1814 -2.9798 H 1 <1> 0.0507 28 H28 -0.6302 -1.0942 -1.5443 H 1 <1> 0.0549 29 H29 -0.2215 -1.8765 0.0260 H 1 <1> 0.0549 30 H30 -1.2225 0.0621 1.2330 H 1 <1> 0.0287 31 H31 -1.6677 0.8008 -0.3485 H 1 <1> 0.0287 32 H32 -3.0350 -1.2138 -0.8855 H 1 <1> 0.0267 33 H33 -2.6181 -1.9102 0.7226 H 1 <1> 0.0267 34 H34 -3.7260 -0.0763 1.8726 H 1 <1> 0.0293 35 H35 -3.9853 0.8016 0.3211 H 1 <1> 0.0293 36 H36 -6.1540 -1.8092 -0.8964 H 1 <1> 0.2101 37 H37 -6.2028 -2.7028 1.3374 H 1 <1> 0.0257 38 H38 -4.4200 -2.8410 1.2346 H 1 <1> 0.0257 39 H39 -5.1789 -1.8649 2.5447 H 1 <1> 0.0257 40 H40 -7.3341 -0.5682 0.7940 H 1 <1> 0.0257 41 H41 -6.3198 0.2876 1.9967 H 1 <1> 0.0257 42 H42 -6.3839 0.8644 0.2914 H 1 <1> 0.0257 43 H43 4.7340 0.3798 3.4652 H 1 <1> 0.0537 44 H44 3.1925 -0.4896 3.1296 H 1 <1> 0.0537 45 H45 4.4281 -2.0759 1.6549 H 1 <1> 0.0283 46 H46 5.9655 -1.2225 2.0460 H 1 <1> 0.0283 47 H47 5.6683 -3.2320 3.4504 H 1 <1> 0.0230 48 H48 5.6445 -1.7458 4.4496 H 1 <1> 0.0230 49 H49 4.1070 -2.5992 4.0585 H 1 <1> 0.0230 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 4 1 11 9 10 1 12 8 11 2 13 7 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 16 18 1 20 16 19 1 21 6 20 2 22 1 21 1 23 21 22 1 24 22 23 1 25 2 24 1 26 10 25 1 27 10 26 1 28 10 27 1 29 12 28 1 30 12 29 1 31 13 30 1 32 13 31 1 33 14 32 1 34 14 33 1 35 15 34 1 36 15 35 1 37 17 36 1 38 18 37 1 39 18 38 1 40 18 39 1 41 19 40 1 42 19 41 1 43 19 42 1 44 21 43 1 45 21 44 1 46 22 45 1 47 22 46 1 48 23 47 1 49 23 48 1 50 23 49 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 32 34 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:48 2004 @MOLECULE 32 34 1 54 57 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.5005 1.5546 0.8227 N.4 1 <1> 0.2338 2 C2 1.5512 0.7160 1.4174 C.3 1 <1> -0.0247 3 C3 2.8373 0.8583 0.6048 C.3 1 <1> 0.0268 4 C4 2.4937 1.1009 -0.8767 C.3 1 <1> -0.0406 5 C5 3.7570 0.9722 -1.7480 C.3 1 <1> -0.0478 6 C6 4.3455 -0.4466 -1.6374 C.3 1 <1> -0.0229 7 C7 4.4226 -0.9556 -0.2178 C.ar 1 <1> -0.0103 8 C8 3.7191 -0.3469 0.8284 C.ar 1 <1> -0.0270 9 C9 3.8216 -0.8544 2.1292 C.ar 1 <1> -0.0508 10 C10 4.6276 -1.9705 2.3837 C.ar 1 <1> -0.0524 11 C11 5.3311 -2.5791 1.3375 C.ar 1 <1> -0.0279 12 C12 5.2286 -2.0716 0.0367 C.ar 1 <1> 0.0717 13 O13 5.9171 -2.6672 -0.9871 O.3 1 <1> -0.3628 14 C14 6.7464 -3.7896 -0.6749 C.3 1 <1> 0.0315 15 C15 -0.7754 0.8247 0.8363 C.3 1 <1> -0.0277 16 C16 -1.8504 1.6653 0.1488 C.3 1 <1> 0.0147 17 C17 -3.1207 0.8577 0.0291 C.ar 1 <1> -0.0345 18 C18 -4.0914 0.9265 1.0356 C.ar 1 <1> -0.0269 19 C19 -5.2691 0.1778 0.9246 C.ar 1 <1> 0.0741 20 O20 -6.3813 0.0545 1.7543 O.3 1 <1> -0.3366 21 C21 -7.2855 -0.8309 1.1720 C.2 1 <1> 0.0359 22 C22 -6.7970 -1.2770 0.0067 C.2 1 <1> -0.0235 23 C23 -5.4762 -0.6397 -0.1928 C.ar 1 <1> 0.0105 24 C24 -4.5055 -0.7085 -1.1994 C.ar 1 <1> -0.0459 25 C25 -3.3278 0.0402 -1.0884 C.ar 1 <1> -0.0518 26 C26 0.3641 2.7944 1.6007 C.3 1 <1> -0.0431 27 H27 0.7483 1.7929 -0.1248 H 1 <1> 0.2031 28 H28 1.7456 1.0386 2.4509 H 1 <1> 0.0821 29 H29 1.2379 -0.3383 1.4062 H 1 <1> 0.0821 30 H30 1.7577 0.3552 -1.2117 H 1 <1> 0.0273 31 H31 2.0834 2.1141 -0.9992 H 1 <1> 0.0273 32 H32 3.3113 1.7440 1.0227 H 1 <1> 0.0406 33 H33 3.5003 1.1651 -2.8000 H 1 <1> 0.0269 34 H34 4.5141 1.6941 -1.4082 H 1 <1> 0.0269 35 H35 3.7122 -1.1395 -2.2108 H 1 <1> 0.0319 36 H36 5.3650 -0.4414 -2.0502 H 1 <1> 0.0319 37 H37 3.2769 -0.3832 2.9393 H 1 <1> 0.0659 38 H38 4.7069 -2.3634 3.3909 H 1 <1> 0.0656 39 H39 5.9552 -3.4433 1.5346 H 1 <1> 0.0678 40 H40 7.2253 -4.1487 -1.5978 H 1 <1> 0.0490 41 H41 7.5266 -3.4919 0.0410 H 1 <1> 0.0490 42 H42 6.1363 -4.5999 -0.2493 H 1 <1> 0.0490 43 H43 -0.6668 -0.1265 0.2947 H 1 <1> 0.0818 44 H44 -1.0839 0.6321 1.8744 H 1 <1> 0.0818 45 H45 -2.0565 2.5669 0.7443 H 1 <1> 0.0370 46 H46 -1.5134 1.9503 -0.8588 H 1 <1> 0.0370 47 H47 -3.9311 1.5595 1.9009 H 1 <1> 0.0674 48 H48 -8.2452 -1.1175 1.5996 H 1 <1> 0.0936 49 H49 -7.2826 -1.9793 -0.6692 H 1 <1> 0.0688 50 H50 -4.6659 -1.3415 -2.0647 H 1 <1> 0.0657 51 H51 -2.5762 -0.0130 -1.8677 H 1 <1> 0.0653 52 H52 1.3225 3.3341 1.5854 H 1 <1> 0.0777 53 H53 -0.4135 3.4327 1.1559 H 1 <1> 0.0777 54 H54 0.1035 2.5567 2.6426 H 1 <1> 0.0777 @BOND 1 1 2 1 2 2 3 1 3 3 32 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 ar 9 8 3 1 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 7 ar 15 12 13 1 16 13 14 1 17 1 15 1 18 15 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 1 23 20 21 1 24 21 22 2 25 22 23 1 26 23 19 ar 27 23 24 ar 28 24 25 ar 29 25 17 ar 30 1 26 1 31 1 27 1 32 2 28 1 33 2 29 1 34 4 30 1 35 4 31 1 36 5 33 1 37 5 34 1 38 6 35 1 39 6 36 1 40 9 37 1 41 10 38 1 42 11 39 1 43 14 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 15 44 1 48 16 45 1 49 16 46 1 50 18 47 1 51 21 48 1 52 22 49 1 53 24 50 1 54 25 51 1 55 26 52 1 56 26 53 1 57 26 54 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 35 39 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:48 2004 @MOLECULE 35 39 1 62 66 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -5.4507 -3.4604 -0.4686 S.3 1 <1> -0.0963 2 C2 -4.0297 -2.7867 -1.3847 C.3 1 <1> 0.0530 3 C3 -3.5735 -1.6482 -0.4535 C.3 1 <1> 0.0586 4 N4 -4.7798 -0.9981 0.0786 N.4 1 <1> 0.2515 5 C5 -5.6243 -2.0481 0.6661 C.3 1 <1> 0.0565 6 C6 -7.0623 -1.6044 0.7897 C.ar 1 <1> 0.0358 7 C7 -7.7938 -1.2425 -0.3478 C.ar 1 <1> 0.0246 8 N8 -9.0700 -0.8485 -0.2397 N.ar 1 <1> -0.2892 9 C9 -9.6904 -0.7855 0.9463 C.ar 1 <1> 0.0152 10 C10 -9.0173 -1.1333 2.1236 C.ar 1 <1> -0.0361 11 C11 -7.6828 -1.5490 2.0434 C.ar 1 <1> -0.0414 12 C12 -2.7464 -0.6489 -1.2263 C.2 1 <1> 0.1988 13 O13 -3.2425 -0.0420 -2.1742 O.2 1 <1> -0.3326 14 C14 -1.3387 -0.3995 -0.8433 C.2 1 <1> 0.0611 15 C15 -0.9102 0.4925 0.0602 C.2 1 <1> 0.0423 16 N16 0.4456 0.4545 0.1609 N.am 1 <1> -0.2091 17 C17 0.9489 -0.5226 -0.7302 C.ar 1 <1> 0.0806 18 C18 -0.1487 -1.0901 -1.3885 C.ar 1 <1> 0.0216 19 C19 0.0501 -2.0977 -2.3399 C.ar 1 <1> -0.0479 20 C20 1.3463 -2.5379 -2.6330 C.ar 1 <1> -0.0337 21 C21 2.4439 -1.9705 -1.9747 C.ar 1 <1> 0.0649 22 C22 2.2452 -0.9628 -1.0233 C.ar 1 <1> -0.0045 23 O23 3.7124 -2.4013 -2.2615 O.3 1 <1> -0.3581 24 C24 4.2258 -3.5146 -1.5254 C.3 1 <1> 0.0671 25 C25 5.6450 -3.7934 -1.9592 C.ar 1 <1> -0.0248 26 C26 5.8912 -4.6448 -3.0430 C.ar 1 <1> -0.0567 27 C27 7.2071 -4.9033 -3.4452 C.ar 1 <1> -0.0614 28 C28 8.2767 -4.3105 -2.7636 C.ar 1 <1> -0.0617 29 C29 8.0304 -3.4592 -1.6798 C.ar 1 <1> -0.0614 30 C30 6.7146 -3.2006 -1.2776 C.ar 1 <1> -0.0567 31 C31 1.1807 1.2142 0.9679 C.2 1 <1> 0.3054 32 O32 2.2388 0.7640 1.4580 O.2 1 <1> -0.3195 33 N33 0.7900 2.4531 1.2535 N.am 1 <1> -0.2768 34 C34 0.2664 3.3222 0.1899 C.3 1 <1> 0.0166 35 C35 0.8818 2.9532 2.6328 C.3 1 <1> 0.0166 36 H36 -3.2326 -3.5347 -1.5074 H 1 <1> 0.0443 37 H37 -4.3284 -2.3924 -2.3671 H 1 <1> 0.0443 38 H38 -2.9627 -2.0497 0.3685 H 1 <1> 0.0990 39 H39 -4.5318 -0.3303 0.7917 H 1 <1> 0.2040 40 H40 -5.2851 -0.5380 -0.6623 H 1 <1> 0.2040 41 H41 -5.2648 -2.3145 1.6709 H 1 <1> 0.1037 42 H42 -7.3240 -1.2813 -1.3239 H 1 <1> 0.0915 43 H43 -10.7239 -0.4620 0.9947 H 1 <1> 0.0910 44 H44 -9.5213 -1.0816 3.0819 H 1 <1> 0.0687 45 H45 -7.1378 -1.8240 2.9392 H 1 <1> 0.0644 46 H46 -1.5569 1.1550 0.6335 H 1 <1> 0.0798 47 H47 -0.7997 -2.5371 -2.8497 H 1 <1> 0.0629 48 H48 1.5001 -3.3181 -3.3697 H 1 <1> 0.0644 49 H49 3.0950 -0.5234 -0.5136 H 1 <1> 0.0670 50 H50 4.2210 -3.2847 -0.4497 H 1 <1> 0.0575 51 H51 3.6121 -4.4062 -1.7211 H 1 <1> 0.0575 52 H52 5.0630 -5.1038 -3.5707 H 1 <1> 0.0621 53 H53 7.3978 -5.5625 -4.2844 H 1 <1> 0.0618 54 H54 9.2955 -4.5106 -3.0750 H 1 <1> 0.0618 55 H55 8.8586 -3.0002 -1.1520 H 1 <1> 0.0618 56 H56 6.5240 -2.5414 -0.4385 H 1 <1> 0.0621 57 H57 -0.0001 4.2976 0.6231 H 1 <1> 0.0474 58 H58 1.0336 3.4717 -0.5841 H 1 <1> 0.0474 59 H59 -0.6324 2.8705 -0.2552 H 1 <1> 0.0474 60 H60 1.2945 2.1607 3.2744 H 1 <1> 0.0474 61 H61 1.5476 3.8279 2.6711 H 1 <1> 0.0474 62 H62 -0.1183 3.2267 3.0000 H 1 <1> 0.0474 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 1 1 6 5 6 1 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 6 ar 13 3 12 1 14 12 13 2 15 12 14 1 16 14 15 2 17 15 16 1 18 16 17 1 19 17 18 ar 20 18 14 1 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 22 17 ar 26 21 23 1 27 23 24 1 28 24 25 1 29 25 26 ar 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 25 ar 35 16 31 1 36 31 32 2 37 31 33 1 38 33 34 1 39 33 35 1 40 2 36 1 41 2 37 1 42 3 38 1 43 4 39 1 44 4 40 1 45 5 41 1 46 7 42 1 47 9 43 1 48 10 44 1 49 11 45 1 50 15 46 1 51 19 47 1 52 20 48 1 53 22 49 1 54 24 50 1 55 24 51 1 56 26 52 1 57 27 53 1 58 28 54 1 59 29 55 1 60 30 56 1 61 34 57 1 62 34 58 1 63 34 59 1 64 35 60 1 65 35 61 1 66 35 62 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 32 35 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:48 2004 @MOLECULE 32 35 1 48 51 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -3.2991 -2.6124 -2.3102 F 1 <1> -0.2337 2 C2 -2.0817 -2.1588 -1.9434 C.ar 1 <1> 0.1258 3 C3 -1.9715 -1.1568 -0.9718 C.ar 1 <1> 0.0722 4 C4 -0.7090 -0.6864 -0.5914 C.ar 1 <1> -0.0118 5 C5 0.4434 -1.2178 -1.1826 C.ar 1 <1> 0.0736 6 C6 0.3333 -2.2198 -2.1541 C.ar 1 <1> 0.0518 7 C7 -0.9292 -2.6903 -2.5345 C.ar 1 <1> -0.0193 8 C8 1.5776 -2.7528 -2.7525 C.2 1 <1> 0.1728 9 C9 2.8561 -2.1810 -2.2741 C.2 1 <1> 0.0626 10 C10 2.8569 -1.2223 -1.3379 C.2 1 <1> 0.0355 11 N11 1.7130 -0.7330 -0.7886 N.pl3 1 <1> -0.2500 12 C12 1.7940 0.2802 0.1958 C.ar 1 <1> 0.1012 13 C13 1.9411 -0.0645 1.5447 C.ar 1 <1> 0.1436 14 C14 2.0213 0.9380 2.5187 C.ar 1 <1> 0.0090 15 C15 1.9544 2.2852 2.1437 C.ar 1 <1> 0.1148 16 C16 1.8073 2.6299 0.7948 C.ar 1 <1> -0.0232 17 C17 1.7271 1.6274 -0.1791 C.ar 1 <1> -0.0238 18 F18 2.0317 3.2519 3.0829 F 1 <1> -0.2291 19 F19 2.0056 -1.3636 1.9063 F 1 <1> -0.2264 20 C20 4.1373 -2.6694 -2.8313 C.2 1 <1> 0.0829 21 O21 4.1378 -3.5285 -3.6975 O.co2 1 <1> -0.5387 22 O22 5.2795 -2.1755 -2.3910 O.co2 1 <1> -0.5387 23 O23 1.5503 -3.6334 -3.6107 O.2 1 <1> -0.3403 24 N24 -3.1363 -0.6196 -0.3743 N.pl3 1 <1> -0.3072 25 C25 -3.8606 -1.1708 0.7800 C.3 1 <1> 0.0376 26 C26 -4.9075 -0.1421 1.2463 C.3 1 <1> 0.0138 27 C27 -5.1908 0.6664 -0.0334 C.3 1 <1> -0.0028 28 C28 -3.8515 0.5955 -0.7903 C.3 1 <1> 0.0666 29 N29 -6.2966 0.0935 -0.8143 N.4 1 <1> 0.2222 30 C30 -2.8845 -1.4733 1.9133 C.3 1 <1> -0.0428 31 H31 -4.3509 -2.1015 0.5023 H 1 <1> 0.0543 32 H32 -5.4811 1.6915 0.1874 H 1 <1> 0.0870 33 H33 -0.6237 0.0893 0.1609 H 1 <1> 0.0624 34 H34 -1.0144 -3.4662 -3.2867 H 1 <1> 0.0613 35 H35 3.8116 -0.8189 -1.0036 H 1 <1> 0.0789 36 H36 2.1352 0.6711 3.5631 H 1 <1> 0.0691 37 H37 1.7555 3.6730 0.5045 H 1 <1> 0.0665 38 H38 1.6132 1.8943 -1.2235 H 1 <1> 0.0665 39 H39 -5.8245 -0.6352 1.6011 H 1 <1> 0.0342 40 H40 -4.5046 0.5119 2.0337 H 1 <1> 0.0342 41 H41 -4.0340 0.5515 -1.8741 H 1 <1> 0.0564 42 H42 -3.2362 1.4747 -0.5490 H 1 <1> 0.0564 43 H43 -7.1475 0.1633 -0.2784 H 1 <1> 0.1997 44 H44 -6.4090 0.6036 -1.6764 H 1 <1> 0.1997 45 H45 -6.1114 -0.8776 -1.0111 H 1 <1> 0.1997 46 H46 -3.4432 -1.8842 2.7671 H 1 <1> 0.0251 47 H47 -2.1421 -2.2139 1.5813 H 1 <1> 0.0251 48 H48 -2.3776 -0.5494 2.2284 H 1 <1> 0.0251 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 12 ar 20 15 18 1 21 13 19 1 22 9 20 1 23 20 21 1 24 20 22 1 25 8 23 2 26 3 24 1 27 24 25 1 28 25 31 1 29 25 26 1 30 26 27 1 31 27 32 1 32 27 28 1 33 28 24 1 34 27 29 1 35 25 30 1 36 4 33 1 37 7 34 1 38 10 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 26 39 1 43 26 40 1 44 28 41 1 45 28 42 1 46 29 43 1 47 29 44 1 48 29 45 1 49 30 46 1 50 30 47 1 51 30 48 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 66 69 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:48 2004 @MOLECULE 66 69 1 124 127 1 0 0 SMALL GASTEIGER @ATOM 1 N1 2.3939 -0.7468 0.8097 N.am 1 <1> -0.2918 2 C2 1.3176 -0.0041 0.1383 C.3 1 <1> 0.0678 3 C3 0.0314 -0.1219 0.9547 C.3 1 <1> 0.0859 4 O4 -1.0672 0.3787 0.1883 O.3 1 <1> -0.3494 5 C5 -0.8675 1.7376 -0.2098 C.3 1 <1> 0.1560 6 O6 -1.9857 2.1762 -0.9858 O.3 1 <1> -0.2749 7 C7 -1.9569 3.4295 -1.4867 C.2 1 <1> 0.2535 8 O8 -0.9963 4.1504 -1.2721 O.2 1 <1> -0.2967 9 C9 -3.1138 3.9392 -2.3125 C.3 1 <1> 0.0350 10 C10 0.1681 0.6918 2.2407 C.3 1 <1> -0.0014 11 C11 -1.1666 0.6967 2.9847 C.3 1 <1> 0.0440 12 N12 -1.4457 -0.6517 3.4992 N.am 1 <1> -0.2942 13 C13 -2.4801 -1.3424 3.0281 C.2 1 <1> 0.2180 14 O14 -3.1170 -0.9164 2.0659 O.2 1 <1> -0.3361 15 C15 -2.8726 -2.6494 3.6744 C.3 1 <1> 0.1148 16 N16 -4.1696 -3.0897 3.1410 N.am 1 <1> -0.2802 17 C17 -5.2035 -3.2573 3.9607 C.2 1 <1> 0.2751 18 O18 -5.1068 -2.9311 5.1635 O.2 1 <1> -0.3317 19 N19 -6.3403 -3.7720 3.5006 N.am 1 <1> -0.2750 20 C20 -7.5435 -3.7689 4.3453 C.3 1 <1> 0.0707 21 C21 -8.3434 -2.5165 4.0772 C.ar 1 <1> 0.0501 22 N22 -8.0789 -1.3989 4.7675 N.ar 1 <1> -0.2844 23 C23 -8.7637 -0.2655 4.5622 C.ar 1 <1> 0.0155 24 C24 -9.7881 -0.2134 3.6094 C.ar 1 <1> -0.0365 25 C25 -10.0888 -1.3646 2.8715 C.ar 1 <1> -0.0506 26 C26 -9.3550 -2.5329 3.1096 C.ar 1 <1> -0.0315 27 C27 -6.3937 -4.3440 2.1475 C.3 1 <1> 0.0157 28 C28 -1.8117 -3.7064 3.3710 C.3 1 <1> -0.0150 29 C29 -2.3284 -5.0802 3.7886 C.3 1 <1> -0.0601 30 C30 -0.5372 -3.3851 4.1462 C.3 1 <1> -0.0601 31 C31 -1.0964 1.6822 4.1503 C.3 1 <1> -0.0050 32 C32 -0.8630 3.0758 3.6178 C.ar 1 <1> -0.0452 33 C33 0.4431 3.5494 3.4446 C.ar 1 <1> -0.0585 34 C34 0.6595 4.8414 2.9510 C.ar 1 <1> -0.0615 35 C35 -0.4302 5.6599 2.6304 C.ar 1 <1> -0.0617 36 C36 -1.7362 5.1863 2.8036 C.ar 1 <1> -0.0615 37 C37 -1.9526 3.8943 3.2973 C.ar 1 <1> -0.0585 38 C38 1.0907 -0.5857 -1.2564 C.3 1 <1> -0.0026 39 C39 2.1537 -0.0692 -2.1962 C.ar 1 <1> -0.0451 40 C40 1.8571 0.9717 -3.0843 C.ar 1 <1> -0.0585 41 C41 2.8427 1.4506 -3.9556 C.ar 1 <1> -0.0615 42 C42 4.1249 0.8886 -3.9389 C.ar 1 <1> -0.0617 43 C43 4.4215 -0.1522 -3.0509 C.ar 1 <1> -0.0615 44 C44 3.4359 -0.6311 -2.1795 C.ar 1 <1> -0.0585 45 C45 3.4965 -0.1131 1.1991 C.2 1 <1> 0.2180 46 O46 3.6485 1.0777 0.9313 O.2 1 <1> -0.3361 47 C47 4.5616 -0.8555 1.9701 C.3 1 <1> 0.1148 48 N48 5.8296 -0.1159 1.8903 N.am 1 <1> -0.2802 49 C49 6.8910 -0.6756 1.3168 C.2 1 <1> 0.2751 50 O50 6.7815 -1.7811 0.7437 O.2 1 <1> -0.3317 51 N51 8.0689 -0.0592 1.3531 N.am 1 <1> -0.2750 52 C52 9.1904 -0.5691 0.5511 C.3 1 <1> 0.0707 53 C53 9.2016 0.1187 -0.7931 C.ar 1 <1> 0.0501 54 N54 8.4860 -0.3897 -1.8056 N.ar 1 <1> -0.2844 55 C55 8.4671 0.1878 -3.0146 C.ar 1 <1> 0.0155 56 C56 9.2028 1.3534 -3.2602 C.ar 1 <1> -0.0365 57 C57 9.9608 1.9095 -2.2228 C.ar 1 <1> -0.0506 58 C58 9.9596 1.2822 -0.9712 C.ar 1 <1> -0.0315 59 C59 8.2494 1.1321 2.1952 C.3 1 <1> 0.0157 60 C60 4.1370 -0.9821 3.4324 C.3 1 <1> -0.0150 61 C61 5.2112 -1.7366 4.2105 C.3 1 <1> -0.0601 62 C62 2.8184 -1.7457 3.5149 C.3 1 <1> -0.0601 63 H63 1.5984 1.0436 0.0530 H 1 <1> 0.0579 64 H64 -1.9603 0.9965 2.3036 H 1 <1> 0.0554 65 H65 -2.9507 -2.5126 4.7509 H 1 <1> 0.0658 66 H66 4.6931 -1.8477 1.5434 H 1 <1> 0.0658 67 H67 2.2971 -1.7285 0.9737 H 1 <1> 0.1792 68 H68 -0.1473 -1.1743 1.2202 H 1 <1> 0.0620 69 H69 -0.7788 2.3778 0.6802 H 1 <1> 0.0854 70 H70 0.0433 1.8171 -0.8213 H 1 <1> 0.0854 71 H71 -2.9026 4.9723 -2.6256 H 1 <1> 0.0396 72 H72 -3.2406 3.3126 -3.2076 H 1 <1> 0.0396 73 H73 -4.0361 3.9281 -1.7132 H 1 <1> 0.0396 74 H74 0.9347 0.2407 2.8878 H 1 <1> 0.0313 75 H75 0.4445 1.7286 1.9985 H 1 <1> 0.0313 76 H76 -0.8578 -1.0497 4.2035 H 1 <1> 0.1791 77 H77 -4.2746 -3.2632 2.1618 H 1 <1> 0.1744 78 H78 -8.1656 -4.6455 4.1117 H 1 <1> 0.0594 79 H79 -7.2544 -3.7863 5.4064 H 1 <1> 0.0594 80 H80 -8.5221 0.6196 5.1395 H 1 <1> 0.0910 81 H81 -10.3404 0.7048 3.4454 H 1 <1> 0.0687 82 H82 -10.8772 -1.3515 2.1277 H 1 <1> 0.0639 83 H83 -9.5673 -3.4381 2.5522 H 1 <1> 0.0691 84 H84 -5.4020 -4.2522 1.6805 H 1 <1> 0.0472 85 H85 -6.6675 -5.4080 2.2006 H 1 <1> 0.0472 86 H86 -7.1285 -3.7976 1.5380 H 1 <1> 0.0472 87 H87 -1.5805 -3.7054 2.2956 H 1 <1> 0.0323 88 H88 -1.5592 -5.8347 3.5669 H 1 <1> 0.0233 89 H89 -2.5386 -5.0896 4.8682 H 1 <1> 0.0233 90 H90 -3.2419 -5.3242 3.2265 H 1 <1> 0.0233 91 H91 -0.1717 -2.3940 3.8394 H 1 <1> 0.0233 92 H92 -0.7483 -3.3706 5.2256 H 1 <1> 0.0233 93 H93 0.2356 -4.1360 3.9252 H 1 <1> 0.0233 94 H94 -2.0444 1.6684 4.7081 H 1 <1> 0.0335 95 H95 -0.2647 1.4121 4.8175 H 1 <1> 0.0335 96 H96 1.2868 2.9156 3.6927 H 1 <1> 0.0620 97 H97 1.6708 5.2081 2.8170 H 1 <1> 0.0618 98 H98 -0.2627 6.6603 2.2481 H 1 <1> 0.0618 99 H99 -2.5799 5.8200 2.5554 H 1 <1> 0.0618 100 H100 -2.9639 3.5276 3.4314 H 1 <1> 0.0620 101 H101 1.1527 -1.6832 -1.2175 H 1 <1> 0.0336 102 H102 0.1036 -0.2789 -1.6324 H 1 <1> 0.0336 103 H103 0.8643 1.4068 -3.0973 H 1 <1> 0.0620 104 H104 2.6131 2.2566 -4.6432 H 1 <1> 0.0618 105 H105 4.8880 1.2594 -4.6136 H 1 <1> 0.0618 106 H106 5.4143 -0.5873 -3.0380 H 1 <1> 0.0618 107 H107 3.6656 -1.4370 -1.4919 H 1 <1> 0.0620 108 H108 5.8940 0.8081 2.2673 H 1 <1> 0.1744 109 H109 10.1408 -0.3622 1.0648 H 1 <1> 0.0594 110 H110 9.0760 -1.6520 0.3959 H 1 <1> 0.0594 111 H111 7.8765 -0.2518 -3.8102 H 1 <1> 0.0910 112 H112 9.1858 1.8185 -4.2392 H 1 <1> 0.0687 113 H113 10.5395 2.8115 -2.3861 H 1 <1> 0.0639 114 H114 10.5379 1.6919 -0.1509 H 1 <1> 0.0691 115 H115 7.3034 1.3523 2.7116 H 1 <1> 0.0472 116 H116 9.0321 0.9461 2.9454 H 1 <1> 0.0472 117 H117 8.5257 1.9945 1.5708 H 1 <1> 0.0472 118 H118 3.9936 0.0179 3.8675 H 1 <1> 0.0323 119 H119 4.8979 -1.8233 5.2614 H 1 <1> 0.0233 120 H120 5.3397 -2.7452 3.7908 H 1 <1> 0.0233 121 H121 6.1631 -1.1873 4.1647 H 1 <1> 0.0233 122 H122 2.0501 -1.1955 2.9519 H 1 <1> 0.0233 123 H123 2.9366 -2.7469 3.0749 H 1 <1> 0.0233 124 H124 2.5001 -1.8323 4.5642 H 1 <1> 0.0233 @BOND 1 2 1 1 2 2 63 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 3 10 1 11 10 11 1 12 11 64 1 13 11 12 1 14 12 13 1 15 13 14 2 16 13 15 1 17 15 65 1 18 15 16 1 19 16 17 1 20 17 18 2 21 17 19 1 22 19 20 1 23 20 21 1 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 21 ar 30 19 27 1 31 15 28 1 32 28 29 1 33 28 30 1 34 11 31 1 35 31 32 1 36 32 33 ar 37 33 34 ar 38 34 35 ar 39 35 36 ar 40 36 37 ar 41 37 32 ar 42 2 38 1 43 38 39 1 44 39 40 ar 45 40 41 ar 46 41 42 ar 47 42 43 ar 48 43 44 ar 49 44 39 ar 50 1 45 1 51 45 46 2 52 45 47 1 53 47 66 1 54 47 48 1 55 48 49 1 56 49 50 2 57 49 51 1 58 51 52 1 59 52 53 1 60 53 54 ar 61 54 55 ar 62 55 56 ar 63 56 57 ar 64 57 58 ar 65 58 53 ar 66 51 59 1 67 47 60 1 68 60 61 1 69 60 62 1 70 1 67 1 71 3 68 1 72 5 69 1 73 5 70 1 74 9 71 1 75 9 72 1 76 9 73 1 77 10 74 1 78 10 75 1 79 12 76 1 80 16 77 1 81 20 78 1 82 20 79 1 83 23 80 1 84 24 81 1 85 25 82 1 86 26 83 1 87 27 84 1 88 27 85 1 89 27 86 1 90 28 87 1 91 29 88 1 92 29 89 1 93 29 90 1 94 30 91 1 95 30 92 1 96 30 93 1 97 31 94 1 98 31 95 1 99 33 96 1 100 34 97 1 101 35 98 1 102 36 99 1 103 37 100 1 104 38 101 1 105 38 102 1 106 40 103 1 107 41 104 1 108 42 105 1 109 43 106 1 110 44 107 1 111 48 108 1 112 52 109 1 113 52 110 1 114 55 111 1 115 56 112 1 116 57 113 1 117 58 114 1 118 59 115 1 119 59 116 1 120 59 117 1 121 60 118 1 122 61 119 1 123 61 120 1 124 61 121 1 125 62 122 1 126 62 123 1 127 62 124 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 37 40 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:48 2004 @MOLECULE 37 40 1 76 79 1 0 0 SMALL GASTEIGER @ATOM 1 C1 0.1675 2.8843 2.9826 C.3 1 <1> -0.0456 2 C2 0.4626 2.0932 1.4269 C.3 1 <1> 0.0790 3 C3 -0.4973 0.8991 1.2715 C.3 1 <1> 0.1558 4 O4 -1.3026 0.9378 0.0905 O.3 1 <1> -0.3540 5 C5 -2.0684 2.1435 0.0220 C.3 1 <1> 0.0684 6 C6 -1.2236 3.4290 0.0962 C.3 1 <1> -0.0138 7 C7 0.2735 3.2090 0.3824 C.3 1 <1> -0.0285 8 C8 -1.4048 4.3376 -1.4119 C.3 1 <1> -0.0598 9 C9 -2.8978 2.1502 -1.2590 C.3 1 <1> -0.0358 10 C10 -3.1103 2.1514 1.1369 C.3 1 <1> -0.0358 11 C11 0.0975 -0.4851 1.1699 C.2 1 <1> 0.1897 12 C12 1.5666 -0.6567 1.2214 C.ar 1 <1> 0.0675 13 C13 2.4397 0.4285 1.3627 C.ar 1 <1> 0.0876 14 C14 3.8224 0.2134 1.4063 C.ar 1 <1> 0.0971 15 C15 4.3320 -1.0869 1.3085 C.ar 1 <1> 0.0215 16 C16 3.4589 -2.1721 1.1672 C.ar 1 <1> 0.0827 17 C17 2.0762 -1.9570 1.1237 C.ar 1 <1> -0.0012 18 O18 3.9575 -3.4446 1.0716 O.3 1 <1> -0.3696 19 C19 5.8233 -1.3189 1.3555 C.3 1 <1> -0.0293 20 O20 4.6768 1.2754 1.5445 O.3 1 <1> -0.3687 21 C21 1.9471 1.8200 1.4698 C.2 1 <1> 0.1681 22 O22 2.7431 2.7495 1.5930 O.2 1 <1> -0.3359 23 O23 -0.6353 -1.4651 1.0448 O.2 1 <1> -0.3335 24 C24 -1.4506 0.8356 2.4639 C.3 1 <1> -0.0080 25 C25 -1.9017 -0.6083 2.6791 C.3 1 <1> -0.0296 26 C26 -3.1114 -0.9205 1.7786 C.3 1 <1> -0.0404 27 C27 -3.6423 -2.3453 2.0226 C.3 1 <1> -0.0499 28 C28 -3.9721 -2.5766 3.5090 C.3 1 <1> -0.0497 29 C29 -2.7624 -2.2644 4.4095 C.3 1 <1> -0.0384 30 C30 -2.2315 -0.8396 4.1655 C.3 1 <1> -0.0291 31 C31 -0.9902 -0.5935 5.0184 C.3 1 <1> -0.0593 32 C32 -3.2584 0.1862 4.6365 C.3 1 <1> -0.0593 33 C33 -3.2102 -2.4587 6.1109 C.3 1 <1> -0.0619 34 C34 -2.7253 -0.7530 0.3118 C.3 1 <1> -0.0621 35 H35 -1.6413 4.0916 0.8513 H 1 <1> 0.0326 36 H36 -3.9023 -0.1945 1.9549 H 1 <1> 0.0301 37 H37 -1.9715 -2.9904 4.2332 H 1 <1> 0.0303 38 H38 0.8558 3.7359 3.0876 H 1 <1> 0.0244 39 H39 -0.8679 3.2533 3.0254 H 1 <1> 0.0244 40 H40 0.3472 2.1752 3.8041 H 1 <1> 0.0244 41 H41 0.7866 2.9136 -0.5446 H 1 <1> 0.0283 42 H42 0.7141 4.1370 0.7755 H 1 <1> 0.0283 43 H43 -2.4757 4.4915 -1.6108 H 1 <1> 0.0233 44 H44 -0.9130 5.3173 -1.3210 H 1 <1> 0.0233 45 H45 -0.9633 3.7723 -2.2458 H 1 <1> 0.0233 46 H46 -3.4826 3.0809 -1.3021 H 1 <1> 0.0257 47 H47 -2.2348 2.1029 -2.1354 H 1 <1> 0.0257 48 H48 -3.5875 1.2933 -1.2638 H 1 <1> 0.0257 49 H49 -3.6935 3.0821 1.0755 H 1 <1> 0.0257 50 H50 -3.7901 1.2945 1.0211 H 1 <1> 0.0257 51 H51 -2.6119 2.1050 2.1164 H 1 <1> 0.0257 52 H52 1.4002 -2.7973 1.0144 H 1 <1> 0.0751 53 H53 4.9057 -3.4096 1.1184 H 1 <1> 0.1961 54 H54 6.3329 -0.3507 1.4692 H 1 <1> 0.0293 55 H55 6.0764 -1.9597 2.2130 H 1 <1> 0.0293 56 H56 6.1588 -1.7927 0.4213 H 1 <1> 0.0293 57 H57 4.1687 2.0765 1.5958 H 1 <1> 0.1962 58 H58 -0.9373 1.1871 3.3710 H 1 <1> 0.0305 59 H59 -2.3351 1.4594 2.2679 H 1 <1> 0.0305 60 H60 -1.0774 -1.2856 2.4115 H 1 <1> 0.0310 61 H61 -4.5602 -2.4973 1.4358 H 1 <1> 0.0268 62 H62 -2.8779 -3.0757 1.7191 H 1 <1> 0.0268 63 H63 -4.8032 -1.9192 3.8042 H 1 <1> 0.0268 64 H64 -4.2545 -3.6289 3.6599 H 1 <1> 0.0268 65 H65 -1.2427 -0.7628 6.0756 H 1 <1> 0.0235 66 H66 -0.1899 -1.2890 4.7256 H 1 <1> 0.0235 67 H67 -0.6491 0.4447 4.8935 H 1 <1> 0.0235 68 H68 -4.1836 0.0596 4.0552 H 1 <1> 0.0235 69 H69 -3.4812 0.0317 5.7025 H 1 <1> 0.0235 70 H70 -2.8721 1.2038 4.4778 H 1 <1> 0.0235 71 H71 -3.5868 -3.4803 6.2677 H 1 <1> 0.0233 72 H72 -2.3300 -2.2993 6.7510 H 1 <1> 0.0233 73 H73 -4.0009 -1.7411 6.3750 H 1 <1> 0.0233 74 H74 -2.3487 0.2686 0.1550 H 1 <1> 0.0233 75 H75 -1.9346 -1.4706 0.0477 H 1 <1> 0.0233 76 H76 -3.6055 -0.9124 -0.3283 H 1 <1> 0.0233 @BOND 1 2 1 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 35 1 7 6 7 1 8 7 2 1 9 6 8 1 10 5 9 1 11 5 10 1 12 3 11 1 13 11 12 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 12 ar 20 16 18 1 21 15 19 1 22 14 20 1 23 13 21 1 24 21 2 1 25 21 22 2 26 11 23 2 27 3 24 1 28 24 25 1 29 25 26 1 30 26 36 1 31 26 27 1 32 27 28 1 33 28 29 1 34 29 37 1 35 29 30 1 36 30 25 1 37 30 31 1 38 30 32 1 39 29 33 1 40 26 34 1 41 1 38 1 42 1 39 1 43 1 40 1 44 7 41 1 45 7 42 1 46 8 43 1 47 8 44 1 48 8 45 1 49 9 46 1 50 9 47 1 51 9 48 1 52 10 49 1 53 10 50 1 54 10 51 1 55 17 52 1 56 18 53 1 57 19 54 1 58 19 55 1 59 19 56 1 60 20 57 1 61 24 58 1 62 24 59 1 63 25 60 1 64 27 61 1 65 27 62 1 66 28 63 1 67 28 64 1 68 31 65 1 69 31 66 1 70 31 67 1 71 32 68 1 72 32 69 1 73 32 70 1 74 33 71 1 75 33 72 1 76 33 73 1 77 34 74 1 78 34 75 1 79 34 76 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 51 54 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:48 2004 @MOLECULE 51 54 1 91 94 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.2661 -0.5116 -0.7794 N.am 1 <1> -0.2917 2 C2 -0.5389 0.3419 0.1063 C.3 1 <1> 0.0675 3 C3 -1.8700 -0.3465 0.4050 C.3 1 <1> 0.0800 4 O4 -2.4619 -0.7910 -0.8184 O.3 1 <1> -0.3894 5 C5 -1.6288 -1.5465 1.3197 C.3 1 <1> -0.0012 6 C6 -2.9578 -2.0069 1.9169 C.3 1 <1> 0.0485 7 N7 -3.7419 -2.7047 0.8877 N.am 1 <1> -0.2666 8 C8 -5.0446 -2.4649 0.7678 C.2 1 <1> 0.3348 9 O9 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1 <1> 0.2100 107 H107 -2.0513 4.0780 -1.6834 H 1 <1> 0.0255 108 H108 -0.3421 3.6343 -1.9828 H 1 <1> 0.0255 109 H109 -1.5415 3.5768 -3.3256 H 1 <1> 0.0255 110 H110 1.4740 -2.8607 -5.0131 H 1 <1> 0.0234 111 H111 -0.0112 -1.9057 -4.7132 H 1 <1> 0.0234 112 H112 1.0845 -1.4726 -6.0758 H 1 <1> 0.0234 113 H113 -1.0708 -5.7197 -2.1723 H 1 <1> 0.2103 114 H114 -2.1326 -6.9351 1.9164 H 1 <1> 0.0778 115 H115 -0.4116 -7.2685 1.5493 H 1 <1> 0.0778 116 H116 -0.8697 -5.8019 2.4897 H 1 <1> 0.0778 117 H117 -1.8027 -6.0453 -1.5947 H 1 <1> 0.0778 118 H118 -0.9435 -7.4032 -0.8037 H 1 <1> 0.0778 119 H119 -2.6745 -7.0817 -0.4228 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 52 1 3 2 3 1 4 3 53 1 5 3 4 1 6 4 54 1 7 4 5 1 8 5 6 1 9 6 55 1 10 6 7 1 11 7 2 1 12 6 8 1 13 4 9 1 14 9 10 1 15 10 56 1 16 10 11 1 17 11 57 1 18 11 12 1 19 12 58 1 20 12 13 1 21 13 59 1 22 13 14 1 23 14 15 1 24 15 16 1 25 16 60 1 26 16 17 1 27 17 18 1 28 18 61 1 29 18 19 1 30 19 62 1 31 19 20 1 32 20 21 1 33 21 63 1 34 21 22 1 35 22 23 1 36 23 10 1 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**** **** 0 ROOT # Name: 57 59 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:48 2004 @MOLECULE 57 59 1 116 118 1 0 0 SMALL GASTEIGER @ATOM 1 N1 2.7472 1.1917 -2.3537 N.am 1 <1> -0.2830 2 C2 3.1506 1.1666 -0.9403 C.3 1 <1> 0.0316 3 C3 3.4151 2.5692 -0.3620 C.3 1 <1> -0.0065 4 C4 2.2171 3.4986 -0.6288 C.3 1 <1> 0.0650 5 C5 1.8353 3.5081 -2.1206 C.3 1 <1> -0.0065 6 C6 1.6144 2.0797 -2.6521 C.3 1 <1> 0.0316 7 O7 2.5539 4.8275 -0.2219 O.3 1 <1> -0.3507 8 C8 1.7188 5.2896 0.8429 C.3 1 <1> 0.1481 9 O9 2.0714 6.6349 1.1757 O.3 1 <1> -0.3572 10 C10 1.2974 7.1369 2.2684 C.3 1 <1> 0.0392 11 C11 3.3584 0.4688 -3.2878 C.2 1 <1> 0.2251 12 O12 2.9983 0.5491 -4.4612 O.2 1 <1> -0.3355 13 C13 4.4943 -0.4508 -2.9080 C.3 1 <1> 0.1406 14 O14 4.0164 -1.4503 -2.0039 O.3 1 <1> -0.3518 15 C15 3.0933 -2.4098 -2.5257 C.3 1 <1> 0.1365 16 C16 3.5446 -3.8161 -2.1341 C.3 1 <1> -0.0168 17 C17 2.5805 -4.8436 -2.7255 C.3 1 <1> 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-0.8439 H 1 <1> 0.0517 60 H60 3.5678 2.4965 0.7249 H 1 <1> 0.0309 61 H61 4.3076 3.0014 -0.8380 H 1 <1> 0.0309 62 H62 1.3552 3.1584 -0.0360 H 1 <1> 0.0598 63 H63 0.9033 4.0767 -2.2548 H 1 <1> 0.0309 64 H64 2.6454 3.9734 -2.7013 H 1 <1> 0.0309 65 H65 0.7139 1.6562 -2.1834 H 1 <1> 0.0517 66 H66 1.4865 2.1173 -3.7440 H 1 <1> 0.0517 67 H67 0.6651 5.2652 0.5280 H 1 <1> 0.0871 68 H68 1.8599 4.6548 1.7300 H 1 <1> 0.0871 69 H69 1.6076 8.1704 2.4820 H 1 <1> 0.0524 70 H70 0.2293 7.1306 2.0056 H 1 <1> 0.0524 71 H71 1.4672 6.5199 3.1630 H 1 <1> 0.0524 72 H72 4.5538 -4.0071 -2.5277 H 1 <1> 0.0296 73 H73 3.5440 -3.9166 -1.0387 H 1 <1> 0.0296 74 H74 1.6496 -4.3464 -3.0356 H 1 <1> 0.0266 75 H75 3.0471 -5.3387 -3.5898 H 1 <1> 0.0266 76 H76 3.1725 -6.4001 -1.3429 H 1 <1> 0.0263 77 H77 1.7559 -5.4233 -0.8102 H 1 <1> 0.0263 78 H78 1.0751 -7.6936 -1.5034 H 1 <1> 0.0230 79 H79 0.3733 -6.4566 -2.5921 H 1 <1> 0.0230 80 H80 1.7900 -7.4334 -3.1248 H 1 <1> 0.0230 81 H81 0.8377 -1.9051 -3.7655 H 1 <1> 0.1792 82 H82 -0.3881 -4.4056 -0.6422 H 1 <1> 0.2099 83 H83 -1.0636 -2.1302 0.6122 H 1 <1> 0.0300 84 H84 -2.3969 -1.4013 -0.3552 H 1 <1> 0.0300 85 H85 -1.4733 -3.2754 2.0623 H 1 <1> 0.0304 86 H86 -1.7377 -5.6459 2.7410 H 1 <1> 0.0233 87 H87 -2.9296 -5.9082 1.4302 H 1 <1> 0.0233 88 H88 -1.2122 -5.5376 1.0323 H 1 <1> 0.0233 89 H89 -3.7198 -2.4981 2.7237 H 1 <1> 0.0233 90 H90 -4.3959 -4.1272 2.4126 H 1 <1> 0.0233 91 H91 -3.1980 -3.8810 3.7351 H 1 <1> 0.0233 92 H92 -4.9753 -4.3247 -0.7560 H 1 <1> 0.1787 93 H93 -6.8825 -2.8281 0.7833 H 1 <1> 0.0516 94 H94 -6.5240 -1.9291 -0.7359 H 1 <1> 0.0516 95 H95 -7.1014 -3.9651 -2.0558 H 1 <1> 0.0328 96 H96 -7.5068 -4.8256 -0.5260 H 1 <1> 0.0328 97 H97 -1.2448 -1.7280 -4.2900 H 1 <1> 0.0291 98 H98 -2.5995 -1.6059 -3.1090 H 1 <1> 0.0291 99 H99 -1.1753 0.7569 -2.6988 H 1 <1> 0.0301 100 H100 0.2189 0.3746 -4.6899 H 1 <1> 0.0268 101 H101 -1.2502 0.1030 -5.6963 H 1 <1> 0.0268 102 H102 -0.4286 2.7055 -4.3022 H 1 <1> 0.0265 103 H103 -0.4275 2.3723 -6.0724 H 1 <1> 0.0265 104 H104 -2.4065 3.7234 -5.3120 H 1 <1> 0.0265 105 H105 -2.8681 2.1579 -6.0743 H 1 <1> 0.0265 106 H106 -2.7686 2.7878 -3.0768 H 1 <1> 0.0265 107 H107 -4.2376 2.5161 -4.0833 H 1 <1> 0.0265 108 H108 -3.5911 0.5184 -2.7006 H 1 <1> 0.0268 109 H109 -3.5900 0.1852 -4.4709 H 1 <1> 0.0268 110 H110 5.1894 -2.1977 -3.9802 H 1 <1> 0.0345 111 H111 4.3525 -0.9739 -5.0034 H 1 <1> 0.0345 112 H112 5.5777 0.6992 -6.1159 H 1 <1> 0.0620 113 H113 7.7701 1.7110 -6.6987 H 1 <1> 0.0618 114 H114 9.8084 1.0748 -5.4294 H 1 <1> 0.0618 115 H115 9.6542 -0.5734 -3.5774 H 1 <1> 0.0618 116 H116 7.4618 -1.5852 -2.9946 H 1 <1> 0.0620 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 4 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 1 11 1 12 11 12 2 13 11 13 1 14 13 53 1 15 13 14 1 16 14 15 1 17 15 54 1 18 15 16 1 19 16 17 1 20 17 18 1 21 18 19 1 22 15 20 1 23 20 21 2 24 20 22 1 25 22 23 1 26 23 55 1 27 23 24 1 28 24 56 1 29 24 25 1 30 24 26 1 31 26 27 1 32 27 57 1 33 27 28 1 34 28 29 1 35 28 30 1 36 27 31 1 37 31 32 2 38 31 33 1 39 33 34 1 40 34 35 1 41 35 36 1 42 36 37 1 43 36 38 1 44 23 39 1 45 39 40 1 46 40 41 1 47 41 42 1 48 42 43 1 49 43 44 1 50 44 45 1 51 45 40 1 52 13 46 1 53 46 47 1 54 47 48 ar 55 48 49 ar 56 49 50 ar 57 50 51 ar 58 51 52 ar 59 52 47 ar 60 2 58 1 61 2 59 1 62 3 60 1 63 3 61 1 64 4 62 1 65 5 63 1 66 5 64 1 67 6 65 1 68 6 66 1 69 8 67 1 70 8 68 1 71 10 69 1 72 10 70 1 73 10 71 1 74 16 72 1 75 16 73 1 76 17 74 1 77 17 75 1 78 18 76 1 79 18 77 1 80 19 78 1 81 19 79 1 82 19 80 1 83 22 81 1 84 25 82 1 85 26 83 1 86 26 84 1 87 28 85 1 88 29 86 1 89 29 87 1 90 29 88 1 91 30 89 1 92 30 90 1 93 30 91 1 94 33 92 1 95 34 93 1 96 34 94 1 97 35 95 1 98 35 96 1 99 39 97 1 100 39 98 1 101 40 99 1 102 41 100 1 103 41 101 1 104 42 102 1 105 42 103 1 106 43 104 1 107 43 105 1 108 44 106 1 109 44 107 1 110 45 108 1 111 45 109 1 112 46 110 1 113 46 111 1 114 48 112 1 115 49 113 1 116 50 114 1 117 51 115 1 118 52 116 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 45 49 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:48 2004 @MOLECULE 45 49 1 85 89 1 0 0 SMALL GASTEIGER @ATOM 1 C1 1.9674 6.2226 2.5496 C.3 1 <1> -0.0397 2 C2 1.4225 4.6677 3.1092 C.ar 1 <1> -0.0504 3 C3 0.0658 4.4589 3.3843 C.ar 1 <1> -0.0585 4 C4 -0.3727 3.2078 3.8345 C.ar 1 <1> -0.0563 5 C5 0.5456 2.1657 4.0096 C.ar 1 <1> -0.0241 6 C6 1.9023 2.3746 3.7345 C.ar 1 <1> -0.0563 7 C7 2.3408 3.6256 3.2843 C.ar 1 <1> -0.0585 8 C8 0.0728 0.8164 4.4953 C.3 1 <1> 0.0587 9 N9 -0.1421 -0.0713 3.3434 N.pl3 1 <1> -0.2811 10 C10 0.8538 -0.8575 2.7171 C.ar 1 <1> 0.0642 11 C11 0.2350 -1.5495 1.6692 C.ar 1 <1> 0.0185 12 C12 -1.1857 -1.1361 1.7003 C.2 1 <1> 0.0298 13 C13 -1.3297 -0.2672 2.7102 C.2 1 <1> 0.0395 14 C14 -2.6289 0.4010 3.0919 C.3 1 <1> -0.0005 15 C15 -3.4856 -0.5743 3.8980 C.3 1 <1> 0.0144 16 C16 -2.7683 -1.9174 3.9996 C.3 1 <1> -0.0520 17 C17 -3.7146 -0.0127 5.2983 C.3 1 <1> -0.0520 18 C18 -4.8154 -0.7647 3.2084 C.2 1 <1> 0.0401 19 N19 -5.7355 -1.5399 3.7515 N.2 1 <1> -0.1595 20 O20 -6.9884 -1.7605 3.1671 O.3 1 <1> -0.2612 21 C21 -7.9210 -2.5859 3.8699 C.3 1 <1> 0.1085 22 C22 -9.1803 -2.7333 3.0499 C.2 1 <1> 0.0709 23 O23 -9.2559 -2.2128 1.9491 O.co2 1 <1> -0.5440 24 O24 -10.1995 -3.4253 3.5242 O.co2 1 <1> -0.5440 25 S25 -2.4612 -1.6883 0.6043 S.3 1 <1> -0.1309 26 C26 -2.3345 -0.7918 -0.9745 C.3 1 <1> 0.0073 27 C27 -0.9924 -1.1037 -1.6304 C.3 1 <1> -0.0519 28 C28 -3.4666 -1.2287 -1.8998 C.3 1 <1> -0.0519 29 C29 -2.4384 0.7087 -0.7171 C.3 1 <1> -0.0519 30 C30 0.9840 -2.4156 0.8637 C.ar 1 <1> -0.0249 31 C31 2.3518 -2.5898 1.1062 C.ar 1 <1> 0.0623 32 C32 2.9706 -1.8978 2.1541 C.ar 1 <1> -0.0334 33 C33 2.2216 -1.0317 2.9596 C.ar 1 <1> -0.0319 34 O34 3.0848 -3.4374 0.3179 O.3 1 <1> -0.3554 35 C35 3.7406 -2.8892 -0.8285 C.3 1 <1> 0.0858 36 C36 4.4468 -3.9924 -1.5798 C.ar 1 <1> 0.0518 37 N37 5.7024 -4.3238 -1.2493 N.ar 1 <1> -0.2780 38 C38 6.3666 -5.2960 -1.8892 C.ar 1 <1> 0.0582 39 C39 5.7632 -6.0046 -2.9351 C.ar 1 <1> 0.0058 40 C40 4.4519 -5.6820 -3.3042 C.ar 1 <1> -0.0435 41 C41 3.7849 -4.6612 -2.6163 C.ar 1 <1> -0.0310 42 C42 6.4704 -7.0176 -3.5937 C.ar 1 <1> -0.0490 43 C43 7.7809 -7.3220 -3.2064 C.ar 1 <1> -0.0596 44 C44 8.3842 -6.6134 -2.1606 C.ar 1 <1> -0.0562 45 C45 7.6771 -5.6004 -1.5019 C.ar 1 <1> -0.0311 46 H46 1.1038 6.9000 2.4773 H 1 <1> 0.0278 47 H47 2.6941 6.6434 3.2600 H 1 <1> 0.0278 48 H48 2.4287 6.1231 1.5560 H 1 <1> 0.0278 49 H49 -0.6452 5.2659 3.2487 H 1 <1> 0.0620 50 H50 -1.4232 3.0461 4.0475 H 1 <1> 0.0621 51 H51 2.6133 1.5677 3.8701 H 1 <1> 0.0621 52 H52 3.3913 3.7873 3.0713 H 1 <1> 0.0620 53 H53 0.8331 0.3691 5.1525 H 1 <1> 0.0585 54 H54 -0.8759 0.9277 5.0408 H 1 <1> 0.0585 55 H55 -2.4247 1.2889 3.7083 H 1 <1> 0.0324 56 H56 -3.1790 0.6924 2.1850 H 1 <1> 0.0324 57 H57 -3.3913 -2.6131 4.5809 H 1 <1> 0.0241 58 H58 -2.6085 -2.3343 2.9943 H 1 <1> 0.0241 59 H59 -1.8026 -1.7892 4.5103 H 1 <1> 0.0241 60 H60 -4.2317 0.9547 5.2160 H 1 <1> 0.0241 61 H61 -4.3396 -0.7043 5.8823 H 1 <1> 0.0241 62 H62 -2.7497 0.1389 5.8041 H 1 <1> 0.0241 63 H63 -5.0154 -0.2625 2.2630 H 1 <1> 0.0986 64 H64 -7.4858 -3.5823 4.0362 H 1 <1> 0.0623 65 H65 -8.1763 -2.1225 4.8343 H 1 <1> 0.0623 66 H66 -0.9241 -0.5583 -2.5832 H 1 <1> 0.0242 67 H67 -0.1704 -0.7822 -0.9740 H 1 <1> 0.0242 68 H68 -0.9137 -2.1827 -1.8289 H 1 <1> 0.0242 69 H69 -3.3827 -0.6826 -2.8510 H 1 <1> 0.0242 70 H70 -3.3930 -2.3080 -2.0989 H 1 <1> 0.0242 71 H71 -4.4382 -0.9978 -1.4387 H 1 <1> 0.0242 72 H72 -2.3610 1.2427 -1.6757 H 1 <1> 0.0242 73 H73 -3.4079 0.9435 -0.2536 H 1 <1> 0.0242 74 H74 -1.6194 1.0339 -0.0588 H 1 <1> 0.0242 75 H75 0.5049 -2.9513 0.0522 H 1 <1> 0.0645 76 H76 4.0297 -2.0326 2.3418 H 1 <1> 0.0638 77 H77 2.7007 -0.4960 3.7711 H 1 <1> 0.0640 78 H78 2.9998 -2.4226 -1.4944 H 1 <1> 0.0611 79 H79 4.4833 -2.1422 -0.5117 H 1 <1> 0.0611 80 H80 3.9604 -6.2145 -4.1104 H 1 <1> 0.0643 81 H81 2.7692 -4.3922 -2.8828 H 1 <1> 0.0691 82 H82 6.0033 -7.5663 -4.4035 H 1 <1> 0.0633 83 H83 8.3284 -8.1064 -3.7163 H 1 <1> 0.0620 84 H84 9.3989 -6.8491 -1.8608 H 1 <1> 0.0627 85 H85 8.1443 -5.0518 -0.6921 H 1 <1> 0.0685 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 1 13 12 13 2 14 13 9 1 15 13 14 1 16 14 15 1 17 15 16 1 18 15 17 1 19 15 18 1 20 18 19 2 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 22 24 1 26 12 25 1 27 25 26 1 28 26 27 1 29 26 28 1 30 26 29 1 31 11 30 ar 32 30 31 ar 33 31 32 ar 34 32 33 ar 35 33 10 ar 36 31 34 1 37 34 35 1 38 35 36 1 39 36 37 ar 40 37 38 ar 41 38 39 ar 42 39 40 ar 43 40 41 ar 44 41 36 ar 45 39 42 ar 46 42 43 ar 47 43 44 ar 48 44 45 ar 49 45 38 ar 50 1 46 1 51 1 47 1 52 1 48 1 53 3 49 1 54 4 50 1 55 6 51 1 56 7 52 1 57 8 53 1 58 8 54 1 59 14 55 1 60 14 56 1 61 16 57 1 62 16 58 1 63 16 59 1 64 17 60 1 65 17 61 1 66 17 62 1 67 18 63 1 68 21 64 1 69 21 65 1 70 27 66 1 71 27 67 1 72 27 68 1 73 28 69 1 74 28 70 1 75 28 71 1 76 29 72 1 77 29 73 1 78 29 74 1 79 30 75 1 80 32 76 1 81 33 77 1 82 35 78 1 83 35 79 1 84 40 80 1 85 41 81 1 86 42 82 1 87 43 83 1 88 44 84 1 89 45 85 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 31 34 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:48 2004 @MOLECULE 31 34 1 52 55 1 0 0 SMALL GASTEIGER @ATOM 1 N1 3.5766 3.3748 0.6135 N.pl3 1 <1> -0.1370 2 N2 3.9337 2.2946 1.5124 N.2 1 <1> -0.0833 3 N3 4.2468 1.2913 0.8358 N.2 1 <1> -0.1479 4 C4 4.1442 1.5592 -0.5345 C.2 1 <1> 0.1774 5 N5 3.7431 2.8046 -0.7093 N.2 1 <1> -0.1517 6 C6 4.4395 0.5959 -1.6186 C.ar 1 <1> 0.0362 7 C7 3.4153 -0.1991 -2.1468 C.ar 1 <1> -0.0022 8 C8 3.6947 -1.1104 -3.1723 C.ar 1 <1> -0.0515 9 C9 4.9982 -1.2266 -3.6695 C.ar 1 <1> -0.0596 10 C10 6.0224 -0.4316 -3.1413 C.ar 1 <1> -0.0593 11 C11 5.7431 0.4796 -2.1159 C.ar 1 <1> -0.0460 12 C12 2.0373 -0.0762 -1.6211 C.ar 1 <1> -0.0148 13 C13 1.6369 -0.8432 -0.5204 C.ar 1 <1> -0.0521 14 C14 0.3334 -0.7269 -0.0231 C.ar 1 <1> -0.0546 15 C15 -0.5699 0.1563 -0.6265 C.ar 1 <1> -0.0241 16 C16 -0.1695 0.9233 -1.7272 C.ar 1 <1> -0.0546 17 C17 1.1340 0.8071 -2.2245 C.ar 1 <1> -0.0521 18 C18 -1.9758 0.2817 -0.0902 C.3 1 <1> 0.0537 19 N19 -2.9296 -0.2054 -1.0971 N.pl3 1 <1> -0.2934 20 C20 -2.8425 -1.6701 -1.1865 C.3 1 <1> 0.0282 21 C21 -3.8620 -2.2998 -0.2384 C.3 1 <1> -0.0359 22 C22 -3.4385 -3.7292 0.0874 C.3 1 <1> -0.0635 23 C23 -4.2423 0.1670 -0.7224 C.ar 1 <1> 0.1211 24 N24 -4.5030 0.4919 0.5512 N.ar 1 <1> -0.2789 25 C25 -5.7309 0.8505 0.9504 C.ar 1 <1> 0.0040 26 C26 -6.7926 0.8975 0.0389 C.ar 1 <1> -0.0478 27 C27 -6.5520 0.5636 -1.2993 C.ar 1 <1> -0.0525 28 C28 -5.2583 0.1930 -1.6854 C.ar 1 <1> 0.0334 29 C29 -4.9687 -0.1661 -3.0916 C.2 1 <1> 0.0785 30 O30 -3.9122 0.1688 -3.6016 O.co2 1 <1> -0.5395 31 O31 -5.8535 -0.8488 -3.7941 O.co2 1 <1> -0.5395 32 H32 3.2741 4.3284 0.8584 H 1 <1> 0.2577 33 H33 2.9017 -1.7260 -3.5813 H 1 <1> 0.0632 34 H34 5.2145 -1.9322 -4.4635 H 1 <1> 0.0626 35 H35 7.0317 -0.5216 -3.5263 H 1 <1> 0.0626 36 H36 6.5361 1.0951 -1.7069 H 1 <1> 0.0636 37 H37 2.3362 -1.5271 -0.0532 H 1 <1> 0.0632 38 H38 0.0235 -1.3207 0.8292 H 1 <1> 0.0629 39 H39 -0.8688 1.6072 -2.1944 H 1 <1> 0.0629 40 H40 1.4439 1.4010 -3.0767 H 1 <1> 0.0632 41 H41 -2.0821 -0.3227 0.8226 H 1 <1> 0.0568 42 H42 -2.1983 1.3361 0.1302 H 1 <1> 0.0568 43 H43 -3.0637 -1.9949 -2.2139 H 1 <1> 0.0517 44 H44 -1.8346 -2.0022 -0.8970 H 1 <1> 0.0517 45 H45 -3.9098 -1.7210 0.6957 H 1 <1> 0.0282 46 H46 -4.8522 -2.3222 -0.7169 H 1 <1> 0.0282 47 H47 -4.1772 -4.1748 0.7698 H 1 <1> 0.0230 48 H48 -3.3963 -4.3273 -0.8348 H 1 <1> 0.0230 49 H49 -2.4539 -3.7262 0.5779 H 1 <1> 0.0230 50 H50 -5.9039 1.1067 1.9894 H 1 <1> 0.0841 51 H51 -7.7851 1.1878 0.3641 H 1 <1> 0.0624 52 H52 -7.3558 0.5916 -2.0260 H 1 <1> 0.0583 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 4 6 1 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 6 ar 13 7 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 12 ar 20 15 18 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 19 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 23 ar 32 28 29 1 33 29 30 1 34 29 31 1 35 1 32 1 36 8 33 1 37 9 34 1 38 10 35 1 39 11 36 1 40 13 37 1 41 14 38 1 42 16 39 1 43 17 40 1 44 18 41 1 45 18 42 1 46 20 43 1 47 20 44 1 48 21 45 1 49 21 46 1 50 22 47 1 51 22 48 1 52 22 49 1 53 25 50 1 54 26 51 1 55 27 52 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 32 36 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:49 2004 @MOLECULE 32 36 1 55 59 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -4.4987 1.6956 -3.0604 N.pl3 1 <1> -0.1827 2 N2 -4.0237 3.0066 -3.4580 N.2 1 <1> -0.0797 3 N3 -4.0663 3.7662 -2.4662 N.2 1 <1> -0.0763 4 N4 -4.5733 3.0174 -1.3327 N.2 1 <1> -0.1394 5 C5 -4.8162 1.7859 -1.7411 C.2 1 <1> 0.1884 6 C6 -5.3456 0.6869 -0.9030 C.ar 1 <1> 0.0360 7 C7 -4.4672 -0.1200 -0.1700 C.ar 1 <1> -0.0055 8 C8 -4.9680 -1.1596 0.6227 C.ar 1 <1> -0.0531 9 C9 -6.3473 -1.3923 0.6824 C.ar 1 <1> -0.0610 10 C10 -7.2257 -0.5855 -0.0507 C.ar 1 <1> -0.0608 11 C11 -6.7249 0.4541 -0.8434 C.ar 1 <1> -0.0488 12 C12 -3.0092 0.1261 -0.2330 C.ar 1 <1> -0.0169 13 C13 -2.4006 0.9700 0.7037 C.ar 1 <1> -0.0535 14 C14 -1.0213 1.2028 0.6441 C.ar 1 <1> -0.0559 15 C15 -0.2507 0.5917 -0.3523 C.ar 1 <1> -0.0254 16 C16 -0.8594 -0.2522 -1.2890 C.ar 1 <1> -0.0559 17 C17 -2.2386 -0.4850 -1.2294 C.ar 1 <1> -0.0535 18 C18 1.2369 0.8427 -0.4166 C.3 1 <1> 0.0536 19 N19 1.8985 0.1558 0.7020 N.pl3 1 <1> -0.2905 20 C20 1.7643 -1.2982 0.5324 C.3 1 <1> 0.0286 21 C21 2.5345 -2.0136 1.6414 C.3 1 <1> -0.0358 22 C22 2.3921 -3.5229 1.4676 C.3 1 <1> -0.0635 23 C23 3.2700 0.5035 0.7241 C.ar 1 <1> 0.1470 24 N24 4.1443 -0.1489 -0.0540 N.ar 1 <1> -0.2478 25 C25 5.4470 0.1652 -0.0477 C.ar 1 <1> 0.0835 26 N26 5.9101 1.1445 0.7410 N.ar 1 <1> -0.2453 27 C27 5.0898 1.8363 1.5434 C.ar 1 <1> 0.1609 28 N28 5.2664 2.8951 2.4654 N.pl3 1 <1> -0.2538 29 C29 4.0487 3.1911 2.9939 C.2 1 <1> 0.0844 30 N30 3.1246 2.4029 2.4770 N.2 1 <1> -0.2765 31 C31 3.7234 1.5316 1.5592 C.ar 1 <1> 0.1260 32 C32 6.5377 3.5563 2.7931 C.3 1 <1> 0.0304 33 H33 -4.5796 0.8611 -3.6587 H 1 <1> 0.2318 34 H34 -4.2879 -1.7844 1.1903 H 1 <1> 0.0625 35 H35 -6.7351 -2.1972 1.2963 H 1 <1> 0.0619 36 H36 -8.2936 -0.7658 -0.0046 H 1 <1> 0.0619 37 H37 -7.4050 1.0788 -1.4110 H 1 <1> 0.0627 38 H38 -2.9973 1.4432 1.4751 H 1 <1> 0.0625 39 H39 -0.5501 1.8562 1.3694 H 1 <1> 0.0622 40 H40 -0.2627 -0.7254 -2.0605 H 1 <1> 0.0622 41 H41 -2.7098 -1.1384 -1.9547 H 1 <1> 0.0625 42 H42 1.6405 0.4527 -1.3626 H 1 <1> 0.0567 43 H43 1.4368 1.9216 -0.3401 H 1 <1> 0.0567 44 H44 0.7040 -1.5846 0.5935 H 1 <1> 0.0517 45 H45 2.1788 -1.6001 -0.4407 H 1 <1> 0.0517 46 H46 3.6005 -1.7479 1.5864 H 1 <1> 0.0282 47 H47 2.1270 -1.7282 2.6224 H 1 <1> 0.0282 48 H48 2.9491 -4.0298 2.2694 H 1 <1> 0.0230 49 H49 1.3320 -3.8095 1.5314 H 1 <1> 0.0230 50 H50 2.8055 -3.8292 0.4954 H 1 <1> 0.0230 51 H51 6.1331 -0.3784 -0.6871 H 1 <1> 0.1142 52 H52 3.8630 3.9661 3.7360 H 1 <1> 0.1019 53 H53 7.3436 3.0954 2.2031 H 1 <1> 0.0514 54 H54 6.4790 4.6262 2.5447 H 1 <1> 0.0514 55 H55 6.7606 3.4313 3.8630 H 1 <1> 0.0514 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 6 ar 13 7 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 12 ar 20 15 18 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 19 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 1 31 28 29 1 32 29 30 2 33 30 31 1 34 31 23 ar 35 31 27 ar 36 28 32 1 37 1 33 1 38 8 34 1 39 9 35 1 40 10 36 1 41 11 37 1 42 13 38 1 43 14 39 1 44 16 40 1 45 17 41 1 46 18 42 1 47 18 43 1 48 20 44 1 49 20 45 1 50 21 46 1 51 21 47 1 52 22 48 1 53 22 49 1 54 22 50 1 55 25 51 1 56 29 52 1 57 32 53 1 58 32 54 1 59 32 55 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 12 13 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:49 2004 @MOLECULE 12 13 1 24 25 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.4468 -1.1295 0.0665 N.4 1 <1> 0.2352 2 C2 1.4983 0.3364 -0.0309 C.3 1 <1> 0.0319 3 C3 2.1440 0.7833 1.2938 C.3 1 <1> 0.0030 4 C4 3.1257 -0.3699 1.5734 C.3 1 <1> -0.0069 5 C5 2.6502 -1.5952 0.7708 C.3 1 <1> -0.0327 6 C6 0.1234 0.9337 -0.2127 C.2 1 <1> 0.1348 7 O7 -0.1607 2.1392 -0.8501 O.3 1 <1> -0.2343 8 N8 -1.5463 2.3351 -0.8083 N.2 1 <1> -0.1621 9 C9 -2.1105 1.3185 -0.1834 C.2 1 <1> 0.0678 10 C10 -1.0262 0.3922 0.2124 C.2 1 <1> 0.0129 11 C11 -3.5862 1.1350 0.0787 C.3 1 <1> -0.0137 12 H12 2.0773 0.6632 -0.8921 H 1 <1> 0.0946 13 H13 0.6305 -1.4127 0.5856 H 1 <1> 0.2022 14 H14 1.4260 -1.5364 -0.8555 H 1 <1> 0.2022 15 H15 2.6832 1.7355 1.1816 H 1 <1> 0.0328 16 H16 1.4004 0.8662 2.1001 H 1 <1> 0.0328 17 H17 4.1398 -0.0937 1.2492 H 1 <1> 0.0319 18 H18 3.1287 -0.6159 2.6455 H 1 <1> 0.0319 19 H19 3.4139 -1.9127 0.0456 H 1 <1> 0.0814 20 H20 2.3974 -2.4312 1.4394 H 1 <1> 0.0814 21 H21 -1.1408 -0.5496 0.7470 H 1 <1> 0.0769 22 H22 -3.7390 0.1894 0.6195 H 1 <1> 0.0320 23 H23 -3.9639 1.9647 0.6942 H 1 <1> 0.0320 24 H24 -4.1343 1.0952 -0.8741 H 1 <1> 0.0320 @BOND 1 1 2 1 2 2 12 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 1 1 7 2 6 1 8 6 7 1 9 7 8 1 10 8 9 2 11 9 10 1 12 10 6 2 13 9 11 1 14 1 13 1 15 1 14 1 16 3 15 1 17 3 16 1 18 4 17 1 19 4 18 1 20 5 19 1 21 5 20 1 22 10 21 1 23 11 22 1 24 11 23 1 25 11 24 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 43 46 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:49 2004 @MOLECULE 43 46 1 68 71 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.0904 2.4128 -0.1622 N.pl3 1 <1> -0.1710 2 C2 -0.7285 1.6090 -1.0546 C.2 1 <1> 0.0855 3 C3 0.1783 1.0461 -1.8649 C.2 1 <1> 0.0212 4 C4 1.4953 1.5566 -1.4230 C.2 1 <1> 0.0728 5 C5 1.2496 2.3755 -0.3912 C.2 1 <1> 0.1458 6 C6 2.3411 3.0799 0.3179 C.2 1 <1> 0.2019 7 C7 3.7350 2.8675 -0.1318 C.ar 1 <1> 0.0808 8 C8 3.9832 2.0103 -1.2106 C.ar 1 <1> 0.0565 9 C9 5.2958 1.7983 -1.6487 C.ar 1 <1> -0.0354 10 C10 6.3604 2.4435 -1.0080 C.ar 1 <1> -0.0472 11 C11 6.1123 3.3007 0.0708 C.ar 1 <1> -0.0230 12 C12 4.7996 3.5126 0.5088 C.ar 1 <1> 0.0839 13 O13 4.5567 4.3514 1.5645 O.3 1 <1> -0.3721 14 C14 2.8744 1.3170 -1.9038 C.2 1 <1> 0.1829 15 O15 3.0927 0.5640 -2.8515 O.2 1 <1> -0.3368 16 O16 2.0945 3.8275 1.2630 O.2 1 <1> -0.3376 17 C17 -0.1920 0.0930 -2.9760 C.3 1 <1> 0.1217 18 C18 -1.6287 -0.4488 -2.8588 C.3 1 <1> 0.1275 19 C19 -2.6065 0.6877 -2.5070 C.3 1 <1> 0.1209 20 C20 -2.2107 1.3460 -1.1723 C.3 1 <1> 0.1399 21 O21 -2.9169 2.5817 -1.0333 O.3 1 <1> -0.2913 22 C22 -3.7196 2.7356 0.0413 C.2 1 <1> 0.2577 23 O23 -3.7286 1.8912 0.9218 O.2 1 <1> -0.2962 24 C24 -4.6061 3.9528 0.1533 C.3 1 <1> 0.0522 25 C25 -5.3900 3.8925 1.4611 C.3 1 <1> -0.0485 26 C26 -3.7452 5.2126 0.1339 C.3 1 <1> -0.0485 27 O27 -2.6153 1.6654 -3.5506 O.3 1 <1> -0.3837 28 C28 -4.0293 0.1431 -2.4183 C.3 1 <1> -0.0311 29 O29 -1.6740 -1.4426 -1.8315 O.3 1 <1> -0.2938 30 C30 -1.7930 -2.7347 -2.2044 C.2 1 <1> 0.2575 31 O31 -1.8221 -3.0276 -3.3884 O.2 1 <1> -0.2962 32 C32 -1.8901 -3.8172 -1.1562 C.3 1 <1> 0.0522 33 C33 -2.0402 -5.1739 -1.8384 C.3 1 <1> -0.0485 34 C34 -0.6249 -3.8140 -0.3030 C.3 1 <1> -0.0485 35 O35 -0.0455 0.7604 -4.2322 O.3 1 <1> -0.2930 36 C36 0.5756 0.0997 -5.2323 C.2 1 <1> 0.2520 37 O37 0.9240 -1.0587 -5.0740 O.2 1 <1> -0.2968 38 C38 0.8392 0.7945 -6.5467 C.3 1 <1> 0.0350 39 C39 -0.6860 3.1264 0.7891 C.1 1 <1> 0.1934 40 N40 -1.2054 3.7488 1.6188 N.1 1 <1> -0.2313 41 H41 0.5044 -0.7430 -2.9739 H 1 <1> 0.0654 42 H42 -1.9223 -0.8923 -3.8079 H 1 <1> 0.0640 43 H43 -2.5238 0.7031 -0.3523 H 1 <1> 0.0667 44 H44 5.4879 1.1346 -2.4840 H 1 <1> 0.0690 45 H45 7.3768 2.2794 -1.3472 H 1 <1> 0.0681 46 H46 6.9366 3.8003 0.5669 H 1 <1> 0.0703 47 H47 5.3825 4.7013 1.8779 H 1 <1> 0.1951 48 H48 -5.3019 3.9876 -0.6979 H 1 <1> 0.0463 49 H49 -6.0327 4.7821 1.5347 H 1 <1> 0.0243 50 H50 -6.0215 2.9920 1.4788 H 1 <1> 0.0243 51 H51 -4.6959 3.8806 2.3143 H 1 <1> 0.0243 52 H52 -3.1839 5.2483 -0.8114 H 1 <1> 0.0243 53 H53 -4.3845 6.1049 0.2047 H 1 <1> 0.0243 54 H54 -3.0336 5.1936 0.9724 H 1 <1> 0.0243 55 H55 -2.8609 1.2449 -4.3663 H 1 <1> 0.2104 56 H56 -4.2950 -0.3228 -3.3787 H 1 <1> 0.0259 57 H57 -4.0921 -0.6144 -1.6232 H 1 <1> 0.0259 58 H58 -4.7326 0.9631 -2.2114 H 1 <1> 0.0259 59 H59 -2.7559 -3.6292 -0.5043 H 1 <1> 0.0463 60 H60 -2.1102 -5.9562 -1.0683 H 1 <1> 0.0243 61 H61 -2.9559 -5.1881 -2.4476 H 1 <1> 0.0243 62 H62 -1.1643 -5.3735 -2.4731 H 1 <1> 0.0243 63 H63 -0.5244 -2.8332 0.1848 H 1 <1> 0.0243 64 H64 -0.6920 -4.5934 0.4703 H 1 <1> 0.0243 65 H65 0.2560 -3.9903 -0.9377 H 1 <1> 0.0243 66 H66 1.3494 0.0952 -7.2254 H 1 <1> 0.0396 67 H67 -0.1116 1.1071 -7.0031 H 1 <1> 0.0396 68 H68 1.4837 1.6711 -6.3850 H 1 <1> 0.0396 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 7 ar 14 12 13 1 15 8 14 1 16 14 4 1 17 14 15 2 18 6 16 2 19 3 17 1 20 17 41 1 21 17 18 1 22 18 42 1 23 18 19 1 24 19 20 1 25 20 43 1 26 20 2 1 27 20 21 1 28 21 22 1 29 22 23 2 30 22 24 1 31 24 25 1 32 24 26 1 33 19 27 1 34 19 28 1 35 18 29 1 36 29 30 1 37 30 31 2 38 30 32 1 39 32 33 1 40 32 34 1 41 17 35 1 42 35 36 1 43 36 37 2 44 36 38 1 45 1 39 1 46 39 40 3 47 9 44 1 48 10 45 1 49 11 46 1 50 13 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 25 51 1 55 26 52 1 56 26 53 1 57 26 54 1 58 27 55 1 59 28 56 1 60 28 57 1 61 28 58 1 62 32 59 1 63 33 60 1 64 33 61 1 65 33 62 1 66 34 63 1 67 34 64 1 68 34 65 1 69 38 66 1 70 38 67 1 71 38 68 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 57 58 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:49 2004 @MOLECULE 57 58 1 102 103 1 0 0 SMALL GASTEIGER @ATOM 1 N1 6.7896 1.3581 3.0712 N.am 1 <1> -0.2953 2 C2 5.4655 0.8040 3.3885 C.3 1 <1> 0.0448 3 C3 4.5863 0.8676 2.1625 C.2 1 <1> -0.0627 4 C4 3.3142 0.4517 2.2280 C.2 1 <1> -0.0638 5 C5 2.4525 0.5141 1.0263 C.2 1 <1> -0.0606 6 C6 1.1692 0.1360 1.1018 C.2 1 <1> -0.0440 7 C7 0.2900 0.1996 -0.1242 C.3 1 <1> 0.0843 8 O8 0.8046 -0.6814 -1.1261 O.3 1 <1> -0.3751 9 C9 0.8604 -2.0359 -0.6710 C.3 1 <1> 0.0372 10 C10 -1.1309 -0.2240 0.2454 C.3 1 <1> 0.0127 11 C11 -2.0252 -0.1399 -0.9907 C.3 1 <1> 0.0672 12 O12 -3.3671 -0.5404 -0.7009 O.3 1 <1> -0.3663 13 C13 -3.9313 -1.1291 -1.8756 C.3 1 <1> 0.1033 14 C14 -2.7888 -1.9456 -2.5077 C.3 1 <1> 0.0873 15 C15 -1.5635 -1.1090 -2.0949 C.3 1 <1> 0.0026 16 O16 -2.7274 -3.2679 -1.9668 O.3 1 <1> -0.3888 17 C17 -5.0669 -2.0480 -1.4932 C.2 1 <1> -0.0532 18 C18 -6.2830 -1.8679 -2.0262 C.2 1 <1> -0.0632 19 C19 -7.3960 -2.7685 -1.6515 C.2 1 <1> -0.0620 20 C20 -8.6020 -2.6136 -2.2147 C.2 1 <1> -0.0622 21 C21 -9.7150 -3.5142 -1.8399 C.2 1 <1> -0.0627 22 C22 -10.9099 -3.3851 -2.4324 C.2 1 <1> -0.0447 23 C23 -12.0229 -4.2857 -2.0576 C.2 1 <1> 0.0672 24 O24 -11.8633 -5.1216 -1.1834 O.co2 1 <1> -0.5402 25 O25 -13.1883 -4.1846 -2.6693 O.co2 1 <1> -0.5402 26 C26 -1.6725 0.7036 1.3293 C.3 1 <1> -0.0574 27 C27 0.6022 -0.3538 2.4128 C.3 1 <1> -0.0411 28 C28 7.7456 1.3673 3.9959 C.2 1 <1> 0.2018 29 O29 7.5339 0.8777 5.1042 O.2 1 <1> -0.3380 30 C30 9.0908 1.9788 3.6850 C.3 1 <1> 0.0928 31 C31 10.1382 1.4220 4.6482 C.3 1 <1> 0.2092 32 O32 10.4718 0.0803 4.2829 O.3 1 <1> -0.3376 33 C33 11.0068 0.0192 2.9581 C.3 1 <1> 0.0880 34 C34 12.3164 0.8199 2.8344 C.3 1 <1> 0.0235 35 C35 12.1162 2.2710 3.3096 C.3 1 <1> 0.0939 36 C36 11.3784 2.3350 4.6598 C.3 1 <1> 0.1359 37 O37 10.9678 3.6822 4.9077 O.3 1 <1> -0.3838 38 O38 11.3611 2.9861 2.3280 O.3 1 <1> -0.3884 39 C39 12.8005 0.8073 1.3873 C.3 1 <1> -0.0547 40 C40 13.4162 0.1502 3.6533 C.3 1 <1> -0.0547 41 C41 9.9910 0.5380 1.9685 C.2 1 <1> -0.0549 42 C42 8.8626 -0.1491 1.7442 C.2 1 <1> -0.0636 43 C43 7.8670 0.3594 0.7744 C.2 1 <1> -0.0662 44 C44 6.7210 -0.3069 0.5791 C.2 1 <1> -0.0871 45 C45 6.4452 -1.5765 1.3486 C.3 1 <1> -0.0465 46 O46 9.5110 1.4356 5.9332 O.3 1 <1> -0.3618 47 C47 9.0092 3.4964 3.8430 C.3 1 <1> -0.0385 48 C48 7.8032 4.0241 3.0709 C.3 1 <1> -0.0643 49 H49 0.2766 1.2174 -0.5084 H 1 <1> 0.0646 50 H50 -1.1195 -1.2469 0.6159 H 1 <1> 0.0351 51 H51 -1.9764 0.8964 -1.3184 H 1 <1> 0.0600 52 H52 -4.2510 -0.3484 -2.5626 H 1 <1> 0.0666 53 H53 -2.8884 -2.0001 -3.5898 H 1 <1> 0.0623 54 H54 9.3723 1.7352 2.6627 H 1 <1> 0.0464 55 H55 11.1777 -1.0173 2.6748 H 1 <1> 0.0648 56 H56 13.0875 2.7507 3.4106 H 1 <1> 0.0627 57 H57 12.0521 2.0129 5.4511 H 1 <1> 0.0674 58 H58 6.9716 1.7281 2.1602 H 1 <1> 0.1790 59 H59 5.5656 -0.2460 3.7007 H 1 <1> 0.0558 60 H60 4.9982 1.3915 4.1925 H 1 <1> 0.0558 61 H61 4.9861 1.2515 1.2251 H 1 <1> 0.0592 62 H62 2.9144 0.0678 3.1654 H 1 <1> 0.0615 63 H63 2.8614 0.8673 0.0808 H 1 <1> 0.0618 64 H64 1.2617 -2.6682 -1.4767 H 1 <1> 0.0524 65 H65 1.5211 -2.1103 0.2053 H 1 <1> 0.0524 66 H66 -0.1493 -2.3859 -0.4103 H 1 <1> 0.0524 67 H67 -0.7695 -1.7608 -1.7017 H 1 <1> 0.0316 68 H68 -1.1858 -0.5336 -2.9529 H 1 <1> 0.0316 69 H69 -3.4975 -3.7509 -2.2426 H 1 <1> 0.2099 70 H70 -4.8975 -2.8571 -0.7842 H 1 <1> 0.0598 71 H71 -6.4524 -1.0588 -2.7351 H 1 <1> 0.0615 72 H72 -7.2349 -3.5571 -0.9180 H 1 <1> 0.0617 73 H73 -8.7631 -1.8250 -2.9482 H 1 <1> 0.0617 74 H74 -9.5629 -4.2818 -1.0826 H 1 <1> 0.0612 75 H75 -11.0620 -2.6175 -3.1897 H 1 <1> 0.0601 76 H76 -1.0234 0.6370 2.2149 H 1 <1> 0.0234 77 H77 -1.6776 1.7419 0.9663 H 1 <1> 0.0234 78 H78 -2.6918 0.3990 1.6087 H 1 <1> 0.0234 79 H79 1.3924 -0.3258 3.1775 H 1 <1> 0.0275 80 H80 -0.2261 0.2969 2.7297 H 1 <1> 0.0275 81 H81 0.2456 -1.3887 2.3040 H 1 <1> 0.0275 82 H82 11.7346 4.2430 4.9143 H 1 <1> 0.2101 83 H83 11.8181 2.9453 1.4961 H 1 <1> 0.2099 84 H84 12.9380 -0.2353 1.0647 H 1 <1> 0.0237 85 H85 12.0539 1.2876 0.7378 H 1 <1> 0.0237 86 H86 13.7617 1.3363 1.3087 H 1 <1> 0.0237 87 H87 13.1152 0.1334 4.7112 H 1 <1> 0.0237 88 H88 13.5654 -0.8831 3.3069 H 1 <1> 0.0237 89 H89 14.3538 0.7172 3.5567 H 1 <1> 0.0237 90 H90 10.1755 1.4705 1.4371 H 1 <1> 0.0598 91 H91 8.6782 -1.0816 2.2755 H 1 <1> 0.0615 92 H92 8.0658 1.2751 0.2195 H 1 <1> 0.0614 93 H93 5.9885 0.0672 -0.1346 H 1 <1> 0.0569 94 H94 5.4623 -1.9699 1.0500 H 1 <1> 0.0272 95 H95 7.2158 -2.3278 1.1213 H 1 <1> 0.0272 96 H96 6.4337 -1.3658 2.4281 H 1 <1> 0.0272 97 H97 10.1205 1.0970 6.5785 H 1 <1> 0.2129 98 H98 8.8925 3.7551 4.9057 H 1 <1> 0.0273 99 H99 9.9209 3.9628 3.4414 H 1 <1> 0.0273 100 H100 7.7519 5.1164 3.1898 H 1 <1> 0.0230 101 H101 7.9078 3.7847 2.0024 H 1 <1> 0.0230 102 H102 6.8795 3.5770 3.4667 H 1 <1> 0.0230 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 2 6 6 7 1 7 7 49 1 8 7 8 1 9 8 9 1 10 7 10 1 11 10 50 1 12 10 11 1 13 11 51 1 14 11 12 1 15 12 13 1 16 13 52 1 17 13 14 1 18 14 53 1 19 14 15 1 20 15 11 1 21 14 16 1 22 13 17 1 23 17 18 2 24 18 19 1 25 19 20 2 26 20 21 1 27 21 22 2 28 22 23 1 29 23 24 1 30 23 25 1 31 10 26 1 32 6 27 1 33 1 28 1 34 28 29 2 35 28 30 1 36 30 54 1 37 30 31 1 38 31 32 1 39 32 33 1 40 33 55 1 41 33 34 1 42 34 35 1 43 35 56 1 44 35 36 1 45 36 57 1 46 36 31 1 47 36 37 1 48 35 38 1 49 34 39 1 50 34 40 1 51 33 41 1 52 41 42 2 53 42 43 1 54 43 44 2 55 44 45 1 56 31 46 1 57 30 47 1 58 47 48 1 59 1 58 1 60 2 59 1 61 2 60 1 62 3 61 1 63 4 62 1 64 5 63 1 65 9 64 1 66 9 65 1 67 9 66 1 68 15 67 1 69 15 68 1 70 16 69 1 71 17 70 1 72 18 71 1 73 19 72 1 74 20 73 1 75 21 74 1 76 22 75 1 77 26 76 1 78 26 77 1 79 26 78 1 80 27 79 1 81 27 80 1 82 27 81 1 83 37 82 1 84 38 83 1 85 39 84 1 86 39 85 1 87 39 86 1 88 40 87 1 89 40 88 1 90 40 89 1 91 41 90 1 92 42 91 1 93 43 92 1 94 44 93 1 95 45 94 1 96 45 95 1 97 45 96 1 98 46 97 1 99 47 98 1 100 47 99 1 101 48 100 1 102 48 101 1 103 48 102 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 42 45 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:49 2004 @MOLECULE 42 45 1 72 75 1 0 0 SMALL GASTEIGER @ATOM 1 N1 3.7985 2.6051 -1.2311 N.pl3 1 <1> -0.3054 2 C2 2.9472 1.5532 -1.0955 C.2 1 <1> 0.0953 3 C3 2.4447 1.2368 -2.2967 C.2 1 <1> -0.0363 4 C4 3.0475 2.1872 -3.2578 C.2 1 <1> -0.0534 5 C5 3.8524 2.9800 -2.5373 C.2 1 <1> 0.0007 6 C6 2.6268 0.8673 0.1762 C.2 1 <1> 0.1651 7 O7 1.6624 1.2331 0.8463 O.2 1 <1> -0.3404 8 C8 3.4838 -0.2816 0.6511 C.3 1 <1> 0.0415 9 C9 4.0668 0.0360 2.0407 C.3 1 <1> -0.0213 10 C10 4.9653 -1.1176 2.5237 C.3 1 <1> -0.0191 11 C11 5.5835 -0.5962 3.8343 C.3 1 <1> -0.0465 12 C12 5.4808 0.9400 3.8007 C.3 1 <1> -0.0522 13 C13 4.8029 1.3185 2.4707 C.3 1 <1> -0.0487 14 C14 4.3631 -2.4816 2.2847 C.2 1 <1> -0.0840 15 C15 3.3247 -2.6876 1.4632 C.2 1 <1> -0.0798 16 C16 2.6515 -1.5767 0.6932 C.3 1 <1> 0.0083 17 C17 1.2924 -1.2928 1.2868 C.2 1 <1> -0.0762 18 C18 0.1864 -1.5079 0.5615 C.2 1 <1> -0.0651 19 C19 -1.1457 -1.2297 1.1433 C.2 1 <1> -0.0604 20 C20 -2.2529 -1.4703 0.4277 C.2 1 <1> -0.0412 21 C21 -3.6120 -1.1864 1.0213 C.3 1 <1> 0.0829 22 O22 -3.5122 -0.1368 1.9867 O.3 1 <1> -0.3683 23 C23 -4.8006 0.2293 2.4904 C.3 1 <1> 0.0658 24 C24 -5.4778 -0.9489 3.2148 C.3 1 <1> -0.0258 25 C25 -5.5502 -2.1946 2.3122 C.3 1 <1> -0.0454 26 C26 -4.1965 -2.4732 1.6330 C.3 1 <1> -0.0136 27 C27 -3.2169 -3.0608 2.6449 C.3 1 <1> -0.0598 28 C28 -5.6882 0.7171 1.3462 C.3 1 <1> 0.0185 29 C29 -6.8308 1.5562 1.9110 C.3 1 <1> -0.0562 30 C30 -4.8684 1.5572 0.3964 C.2 1 <1> 0.0487 31 O31 -4.2884 2.5496 0.8051 O.co2 1 <1> -0.5461 32 O32 -4.7794 1.2179 -0.8762 O.co2 1 <1> -0.5461 33 C33 -2.1413 -2.0253 -0.9722 C.3 1 <1> -0.0319 34 C34 -1.7878 -3.5083 -0.9047 C.3 1 <1> -0.0615 35 H35 4.2875 -0.3797 -0.0756 H 1 <1> 0.0429 36 H36 3.2049 -0.0071 2.7033 H 1 <1> 0.0317 37 H37 5.8011 -1.0867 1.8278 H 1 <1> 0.0346 38 H38 2.4345 -1.9089 -0.3199 H 1 <1> 0.0396 39 H39 -4.2258 -0.8623 0.1834 H 1 <1> 0.0646 40 H40 -4.7077 1.0766 3.1666 H 1 <1> 0.0601 41 H41 -4.3170 -3.2302 0.8609 H 1 <1> 0.0326 42 H42 -6.0961 -0.1393 0.8133 H 1 <1> 0.0366 43 H43 4.3217 3.0493 -0.4631 H 1 <1> 0.1850 44 H44 1.7358 0.4410 -2.5205 H 1 <1> 0.0604 45 H45 2.8726 2.2329 -4.3317 H 1 <1> 0.0576 46 H46 4.4546 3.7956 -2.9349 H 1 <1> 0.0710 47 H47 5.0276 -0.9825 4.7013 H 1 <1> 0.0271 48 H48 6.6406 -0.8920 3.9045 H 1 <1> 0.0271 49 H49 4.8693 1.3021 4.6403 H 1 <1> 0.0266 50 H50 6.4824 1.3925 3.8438 H 1 <1> 0.0266 51 H51 4.0840 2.1389 2.6124 H 1 <1> 0.0268 52 H52 5.5485 1.6000 1.7126 H 1 <1> 0.0268 53 H53 4.7925 -3.3372 2.8038 H 1 <1> 0.0572 54 H54 2.9490 -3.7029 1.3455 H 1 <1> 0.0575 55 H55 1.2111 -0.9133 2.3043 H 1 <1> 0.0578 56 H56 0.2677 -1.8874 -0.4560 H 1 <1> 0.0615 57 H57 -1.2261 -0.8295 2.1529 H 1 <1> 0.0618 58 H58 -4.8992 -1.2049 4.1146 H 1 <1> 0.0290 59 H59 -6.5022 -0.6637 3.4962 H 1 <1> 0.0290 60 H60 -5.8207 -3.0704 2.9202 H 1 <1> 0.0270 61 H61 -6.3055 -2.0341 1.5289 H 1 <1> 0.0270 62 H62 -3.6496 -3.9778 3.0713 H 1 <1> 0.0233 63 H63 -2.2682 -3.3102 2.1473 H 1 <1> 0.0233 64 H64 -3.0369 -2.3392 3.4554 H 1 <1> 0.0233 65 H65 -7.4644 1.9031 1.0814 H 1 <1> 0.0235 66 H66 -7.4394 0.9482 2.5965 H 1 <1> 0.0235 67 H67 -6.4270 2.4302 2.4429 H 1 <1> 0.0235 68 H68 -3.1018 -1.9118 -1.4962 H 1 <1> 0.0308 69 H69 -1.3494 -1.4952 -1.5216 H 1 <1> 0.0308 70 H70 -1.7085 -3.9045 -1.9278 H 1 <1> 0.0233 71 H71 -0.8230 -3.6410 -0.3935 H 1 <1> 0.0233 72 H72 -2.5753 -4.0576 -0.3680 H 1 <1> 0.0233 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 2 6 1 7 6 7 2 8 6 8 1 9 8 35 1 10 8 9 1 11 9 36 1 12 9 10 1 13 10 37 1 14 10 11 1 15 11 12 1 16 12 13 1 17 13 9 1 18 10 14 1 19 14 15 2 20 15 16 1 21 16 38 1 22 16 8 1 23 16 17 1 24 17 18 2 25 18 19 1 26 19 20 2 27 20 21 1 28 21 39 1 29 21 22 1 30 22 23 1 31 23 40 1 32 23 24 1 33 24 25 1 34 25 26 1 35 26 41 1 36 26 21 1 37 26 27 1 38 23 28 1 39 28 42 1 40 28 29 1 41 28 30 1 42 30 31 1 43 30 32 1 44 20 33 1 45 33 34 1 46 1 43 1 47 3 44 1 48 4 45 1 49 5 46 1 50 11 47 1 51 11 48 1 52 12 49 1 53 12 50 1 54 13 51 1 55 13 52 1 56 14 53 1 57 15 54 1 58 17 55 1 59 18 56 1 60 19 57 1 61 24 58 1 62 24 59 1 63 25 60 1 64 25 61 1 65 27 62 1 66 27 63 1 67 27 64 1 68 29 65 1 69 29 66 1 70 29 67 1 71 33 68 1 72 33 69 1 73 34 70 1 74 34 71 1 75 34 72 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 23 24 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:49 2004 @MOLECULE 23 24 1 46 47 1 0 0 SMALL GASTEIGER @ATOM 1 N1 4.0543 -0.0354 1.5003 N.pl3 1 <1> -0.2696 2 C2 4.9965 0.8309 1.0408 C.2 1 <1> 0.0783 3 N3 4.5252 1.4413 -0.0305 N.2 1 <1> -0.2692 4 C4 3.2356 0.9510 -0.2686 C.2 1 <1> 0.1491 5 C5 2.9698 0.0466 0.6838 C.2 1 <1> 0.1570 6 C6 1.6506 -0.6235 0.6505 C.2 1 <1> 0.2616 7 N7 0.8116 -0.2848 -0.3243 N.am 1 <1> -0.1964 8 C8 1.1332 0.6218 -1.2428 C.2 1 <1> 0.3198 9 N9 2.3140 1.2337 -1.2280 N.am 1 <1> -0.2235 10 C10 2.6274 2.2294 -2.2630 C.3 1 <1> 0.0305 11 O11 0.3085 0.9047 -2.1386 O.2 1 <1> -0.3161 12 C12 -0.5075 -0.9302 -0.3884 C.3 1 <1> 0.0459 13 C13 -1.5219 -0.0945 0.3910 C.3 1 <1> -0.0303 14 C14 -2.8986 -0.7512 0.3019 C.3 1 <1> -0.0487 15 C15 -3.9061 0.0662 1.1091 C.3 1 <1> -0.0270 16 C16 -5.2965 -0.5503 0.9624 C.3 1 <1> 0.0524 17 O17 -5.2899 -1.8748 1.5015 O.3 1 <1> -0.3921 18 C18 -6.3128 0.3012 1.7177 C.3 1 <1> -0.0389 19 O19 1.3413 -1.4635 1.4940 O.2 1 <1> -0.3293 20 C20 4.1853 -0.9088 2.6755 C.3 1 <1> 0.0352 21 C21 4.7041 -2.2777 2.2374 C.3 1 <1> -0.0342 22 C22 4.8674 -3.1751 3.4608 C.3 1 <1> -0.0633 23 H23 -5.5668 -0.5888 -0.0908 H 1 <1> 0.0590 24 H24 5.9779 0.9941 1.4836 H 1 <1> 0.0999 25 H25 1.7680 2.3213 -2.9435 H 1 <1> 0.0507 26 H26 2.8212 3.2067 -1.7969 H 1 <1> 0.0507 27 H27 3.5075 1.9075 -2.8390 H 1 <1> 0.0507 28 H28 -0.8363 -1.0037 -1.4355 H 1 <1> 0.0549 29 H29 -0.4540 -1.9336 0.0592 H 1 <1> 0.0549 30 H30 -1.2232 -0.0358 1.4480 H 1 <1> 0.0287 31 H31 -1.5812 0.9163 -0.0387 H 1 <1> 0.0287 32 H32 -3.2278 -0.7866 -0.7470 H 1 <1> 0.0267 33 H33 -2.8536 -1.7695 0.7154 H 1 <1> 0.0267 34 H34 -3.6245 0.0604 2.1724 H 1 <1> 0.0290 35 H35 -3.9337 1.0999 0.7340 H 1 <1> 0.0290 36 H36 -6.1569 -2.2515 1.4069 H 1 <1> 0.2098 37 H37 -7.3102 -0.1493 1.6070 H 1 <1> 0.0254 38 H38 -6.0524 0.3367 2.7858 H 1 <1> 0.0254 39 H39 -6.3316 1.3195 1.3022 H 1 <1> 0.0254 40 H40 4.8980 -0.4697 3.3890 H 1 <1> 0.0537 41 H41 3.2043 -1.0370 3.1562 H 1 <1> 0.0537 42 H42 3.9869 -2.7448 1.5465 H 1 <1> 0.0283 43 H43 5.6812 -2.1661 1.7448 H 1 <1> 0.0283 44 H44 5.2409 -4.1577 3.1369 H 1 <1> 0.0230 45 H45 5.5910 -2.7293 4.1591 H 1 <1> 0.0230 46 H46 3.8967 -3.3080 3.9608 H 1 <1> 0.0230 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 4 1 11 9 10 1 12 8 11 2 13 7 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 23 1 19 16 17 1 20 16 18 1 21 6 19 2 22 1 20 1 23 20 21 1 24 21 22 1 25 2 24 1 26 10 25 1 27 10 26 1 28 10 27 1 29 12 28 1 30 12 29 1 31 13 30 1 32 13 31 1 33 14 32 1 34 14 33 1 35 15 34 1 36 15 35 1 37 17 36 1 38 18 37 1 39 18 38 1 40 18 39 1 41 20 40 1 42 20 41 1 43 21 42 1 44 21 43 1 45 22 44 1 46 22 45 1 47 22 46 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 69 74 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:49 2004 @MOLECULE 69 74 1 118 123 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -8.9650 -2.1367 3.2694 N.4 1 <1> 0.2349 2 C2 -7.8145 -1.5737 3.9908 C.3 1 <1> 0.0054 3 C3 -7.8412 -0.0363 3.9052 C.3 1 <1> 0.1013 4 O4 -6.6946 0.5504 4.5257 O.3 1 <1> -0.3428 5 C5 -5.4876 0.1510 3.8689 C.3 1 <1> 0.1603 6 C6 -5.2797 -1.3727 3.9505 C.3 1 <1> 0.0036 7 C7 -6.5035 -2.1350 3.4095 C.3 1 <1> -0.0027 8 O8 -4.3696 0.8276 4.4495 O.3 1 <1> -0.3470 9 C9 -3.7279 1.7004 3.5160 C.3 1 <1> 0.0744 10 C10 -2.2913 1.1996 3.2716 C.3 1 <1> 0.0529 11 C11 -1.9944 0.7472 1.8609 C.2 1 <1> 0.1529 12 C12 -1.0889 1.4359 0.9151 C.2 1 <1> 0.0117 13 C13 0.1991 1.0729 0.8440 C.2 1 <1> -0.0656 14 C14 0.8104 1.5381 -0.4560 C.3 1 <1> -0.0105 15 C15 1.6311 0.3430 -0.9754 C.3 1 <1> -0.0254 16 C16 1.6676 0.3755 -2.5146 C.3 1 <1> -0.0171 17 C17 2.7583 -0.6435 -2.8935 C.3 1 <1> -0.0199 18 C18 3.6551 -0.8224 -1.6544 C.3 1 <1> 0.0626 19 C19 3.0898 0.0912 -0.5511 C.3 1 <1> -0.0225 20 O20 4.9842 -0.4029 -1.9743 O.3 1 <1> -0.3454 21 C21 5.9311 -1.4643 -1.8262 C.3 1 <1> 0.1883 22 O22 6.8626 -1.1451 -0.7892 O.3 1 <1> -0.3431 23 C23 7.7610 -2.2304 -0.5442 C.3 1 <1> 0.0876 24 C24 8.6159 -2.5539 -1.7836 C.3 1 <1> 0.1128 25 C25 7.7224 -2.8102 -3.0115 C.3 1 <1> 0.1175 26 C26 6.6396 -1.7265 -3.1682 C.3 1 <1> 0.1374 27 O27 5.6759 -2.1608 -4.1313 O.3 1 <1> -0.3721 28 C28 5.6369 -1.3027 -5.2745 C.3 1 <1> 0.0371 29 O29 7.0924 -4.0867 -2.8749 O.3 1 <1> -0.3744 30 C30 7.4936 -4.9950 -3.9039 C.3 1 <1> 0.0370 31 O31 9.4843 -1.4510 -2.0563 O.3 1 <1> -0.3746 32 C32 10.8615 -1.8357 -2.0354 C.3 1 <1> 0.0370 33 C33 6.9771 -3.4677 -0.1158 C.3 1 <1> -0.0361 34 C34 0.2701 0.3263 -3.0844 C.2 1 <1> -0.0842 35 C35 -0.6951 1.0754 -2.5341 C.2 1 <1> -0.0833 36 C36 -0.3705 1.9576 -1.3511 C.3 1 <1> -0.0073 37 C37 -1.4984 2.1885 -0.3283 C.3 1 <1> 0.0144 38 C38 -1.1552 3.6911 -0.3170 C.3 1 <1> 0.0550 39 C39 -2.3430 4.6093 -0.4875 C.2 1 <1> 0.2554 40 O40 -2.7927 5.4892 0.4323 O.3 1 <1> -0.2997 41 C41 -4.0506 5.4287 1.1098 C.3 1 <1> 0.0674 42 C42 -3.9604 5.3170 2.6431 C.3 1 <1> -0.0274 43 C43 -4.6891 4.0871 3.2156 C.3 1 <1> -0.0485 44 C44 -3.8033 3.1430 4.0497 C.3 1 <1> -0.0254 45 C45 -4.8617 4.2545 0.5637 C.3 1 <1> -0.0303 46 C46 -4.1048 2.9533 0.8142 C.3 1 <1> -0.0631 47 O47 -2.9468 4.5505 -1.5460 O.2 1 <1> -0.2965 48 O48 -2.5508 -0.2765 1.4668 O.2 1 <1> -0.3378 49 C49 -1.9832 0.0616 4.2405 C.3 1 <1> -0.0497 50 C50 -9.1144 0.4985 4.5545 C.3 1 <1> -0.0333 51 C51 -9.8015 -2.9037 4.2037 C.3 1 <1> -0.0430 52 C52 -8.4862 -3.0233 2.1992 C.3 1 <1> -0.0430 53 H53 -7.9277 -1.8903 5.0255 H 1 <1> 0.0877 54 H54 -7.9001 0.2761 2.8647 H 1 <1> 0.0651 55 H55 -5.5093 0.4673 2.8281 H 1 <1> 0.0910 56 H56 -4.2875 1.6323 2.5854 H 1 <1> 0.0607 57 H57 -1.5866 1.9789 3.5544 H 1 <1> 0.0446 58 H58 1.4648 2.3898 -0.2826 H 1 <1> 0.0353 59 H59 1.0748 -0.5512 -0.7021 H 1 <1> 0.0313 60 H60 2.0685 1.3512 -2.7810 H 1 <1> 0.0347 61 H61 3.6011 -1.8570 -1.3222 H 1 <1> 0.0597 62 H62 5.3428 -2.3340 -1.5413 H 1 <1> 0.0938 63 H63 8.4058 -1.9946 0.2998 H 1 <1> 0.0621 64 H64 9.2130 -3.4413 -1.5844 H 1 <1> 0.0649 65 H65 8.3416 -2.8280 -3.9059 H 1 <1> 0.0650 66 H66 7.1033 -0.8050 -3.5138 H 1 <1> 0.0674 67 H67 -0.1170 2.9365 -1.7527 H 1 <1> 0.0356 68 H68 -2.4954 1.9575 -0.6975 H 1 <1> 0.0379 69 H69 -4.6440 6.3017 0.8464 H 1 <1> 0.0582 70 H70 -9.5065 -1.3938 2.8560 H 1 <1> 0.2031 71 H71 -4.4020 -1.6537 3.3500 H 1 <1> 0.0316 72 H72 -5.1250 -1.6640 4.9999 H 1 <1> 0.0316 73 H73 -6.5391 -2.0376 2.3144 H 1 <1> 0.0322 74 H74 -6.4254 -3.1959 3.6893 H 1 <1> 0.0322 75 H75 0.7310 0.5194 1.6164 H 1 <1> 0.0597 76 H76 2.3053 -1.6093 -3.1617 H 1 <1> 0.0296 77 H77 3.3616 -0.2664 -3.7324 H 1 <1> 0.0296 78 H78 3.1188 -0.4076 0.4289 H 1 <1> 0.0293 79 H79 3.6405 1.0422 -0.5043 H 1 <1> 0.0293 80 H80 4.8826 -1.6806 -5.9804 H 1 <1> 0.0524 81 H81 5.3618 -0.2826 -4.9686 H 1 <1> 0.0524 82 H82 6.6187 -1.2936 -5.7704 H 1 <1> 0.0524 83 H83 6.9820 -5.9569 -3.7520 H 1 <1> 0.0524 84 H84 7.2148 -4.5927 -4.8890 H 1 <1> 0.0524 85 H85 8.5807 -5.1566 -3.8587 H 1 <1> 0.0524 86 H86 11.4830 -0.9539 -2.2502 H 1 <1> 0.0524 87 H87 11.1266 -2.2273 -1.0423 H 1 <1> 0.0524 88 H88 11.0488 -2.6013 -2.8026 H 1 <1> 0.0524 89 H89 7.6817 -4.2920 0.0685 H 1 <1> 0.0255 90 H90 6.4215 -3.2578 0.8100 H 1 <1> 0.0255 91 H91 6.2794 -3.7643 -0.9128 H 1 <1> 0.0255 92 H92 0.0481 -0.3138 -3.9370 H 1 <1> 0.0572 93 H93 -1.7066 1.0486 -2.9367 H 1 <1> 0.0572 94 H94 -0.6825 3.9347 0.6459 H 1 <1> 0.0439 95 H95 -0.4557 3.8963 -1.1407 H 1 <1> 0.0439 96 H96 -2.9013 5.2457 2.9316 H 1 <1> 0.0288 97 H97 -4.4115 6.2147 3.0910 H 1 <1> 0.0288 98 H98 -5.5054 4.4360 3.8652 H 1 <1> 0.0267 99 H99 -5.0994 3.5034 2.3784 H 1 <1> 0.0267 100 H100 -2.7799 3.5458 4.0656 H 1 <1> 0.0290 101 H101 -4.2048 3.0987 5.0728 H 1 <1> 0.0290 102 H102 -5.8349 4.2041 1.0738 H 1 <1> 0.0286 103 H103 -5.0117 4.3763 -0.5192 H 1 <1> 0.0286 104 H104 -4.6951 2.1137 0.4184 H 1 <1> 0.0231 105 H105 -3.1321 2.9804 0.3013 H 1 <1> 0.0231 106 H106 -3.9553 2.8082 1.8943 H 1 <1> 0.0231 107 H107 -0.9571 -0.2925 4.0624 H 1 <1> 0.0241 108 H108 -2.0635 0.4197 5.2774 H 1 <1> 0.0241 109 H109 -2.6830 -0.7710 4.0760 H 1 <1> 0.0241 110 H110 -9.1179 1.5963 4.4850 H 1 <1> 0.0257 111 H111 -9.9972 0.1036 4.0303 H 1 <1> 0.0257 112 H112 -9.1460 0.2066 5.6146 H 1 <1> 0.0257 113 H113 -10.6594 -3.3212 3.6563 H 1 <1> 0.0778 114 H114 -9.2184 -3.7287 4.6387 H 1 <1> 0.0778 115 H115 -10.1726 -2.2448 5.0025 H 1 <1> 0.0778 116 H116 -7.8616 -2.4419 1.5051 H 1 <1> 0.0778 117 H117 -7.8829 -3.8370 2.6280 H 1 <1> 0.0778 118 H118 -9.3412 -3.4410 1.6475 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 53 1 3 2 3 1 4 3 54 1 5 3 4 1 6 4 5 1 7 5 55 1 8 5 6 1 9 6 7 1 10 7 2 1 11 5 8 1 12 8 9 1 13 9 56 1 14 9 10 1 15 10 57 1 16 10 11 1 17 11 12 1 18 12 13 2 19 13 14 1 20 14 58 1 21 14 15 1 22 15 59 1 23 15 16 1 24 16 60 1 25 16 17 1 26 17 18 1 27 18 61 1 28 18 19 1 29 19 15 1 30 18 20 1 31 20 21 1 32 21 62 1 33 21 22 1 34 22 23 1 35 23 63 1 36 23 24 1 37 24 64 1 38 24 25 1 39 25 65 1 40 25 26 1 41 26 66 1 42 26 21 1 43 26 27 1 44 27 28 1 45 25 29 1 46 29 30 1 47 24 31 1 48 31 32 1 49 23 33 1 50 16 34 1 51 34 35 2 52 35 36 1 53 36 67 1 54 36 14 1 55 36 37 1 56 37 68 1 57 37 12 1 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SMALL GASTEIGER @ATOM 1 N1 -8.9708 -2.1138 3.3309 N.4 1 <1> 0.2288 2 C2 -7.8028 -1.5684 4.0374 C.3 1 <1> 0.0039 3 C3 -7.8022 -0.0312 3.9439 C.3 1 <1> 0.1012 4 O4 -6.6387 0.5375 4.5495 O.3 1 <1> -0.3428 5 C5 -5.4461 0.1126 3.8825 C.3 1 <1> 0.1603 6 C6 -5.2653 -1.4142 3.9701 C.3 1 <1> 0.0036 7 C7 -6.5084 -2.1567 3.4457 C.3 1 <1> -0.0027 8 O8 -4.3099 0.7715 4.4480 O.3 1 <1> -0.3470 9 C9 -3.6787 1.6490 3.5118 C.3 1 <1> 0.0744 10 C10 -2.2363 1.1642 3.2685 C.3 1 <1> 0.0529 11 C11 -1.9347 0.7112 1.8590 C.2 1 <1> 0.1529 12 C12 -1.0374 1.4076 0.9109 C.2 1 <1> 0.0117 13 C13 0.2547 1.0594 0.8405 C.2 1 <1> -0.0656 14 C14 0.8602 1.5278 -0.4610 C.3 1 <1> -0.0105 15 C15 1.6946 0.3408 -0.9771 C.3 1 <1> -0.0254 16 C16 1.7303 0.3693 -2.5165 C.3 1 <1> -0.0171 17 C17 2.8327 -0.6381 -2.8928 C.3 1 <1> -0.0199 18 C18 3.7318 -0.8029 -1.6534 C.3 1 <1> 0.0626 19 C19 3.1562 0.1072 -0.5525 C.3 1 <1> -0.0225 20 O20 5.0559 -0.3690 -1.9748 O.3 1 <1> -0.3454 21 C21 6.0146 -1.4197 -1.8272 C.3 1 <1> 0.1883 22 O22 6.9332 -1.0976 -0.7796 O.3 1 <1> -0.3431 23 C23 7.8428 -2.1737 -0.5357 C.3 1 <1> 0.0876 24 C24 8.7122 -2.4764 -1.7702 C.3 1 <1> 0.1128 25 C25 7.8326 -2.7337 -3.0078 C.3 1 <1> 0.1175 26 C26 6.7377 -1.6622 -3.1650 C.3 1 <1> 0.1374 27 O27 5.7878 -2.1005 -4.1400 O.3 1 <1> -0.3721 28 C28 5.7547 -1.2389 -5.2808 C.3 1 <1> 0.0371 29 O29 7.2173 -4.0189 -2.8870 O.3 1 <1> -0.3744 30 C30 7.6394 -4.9141 -3.9191 C.3 1 <1> 0.0370 31 O31 9.5692 -1.3607 -2.0265 O.3 1 <1> -0.3746 32 C32 10.9508 -1.7287 -1.9974 C.3 1 <1> 0.0370 33 C33 7.0708 -3.4240 -0.1241 C.3 1 <1> -0.0361 34 C34 0.3333 0.3023 -3.0857 C.2 1 <1> -0.0842 35 C35 -0.6404 1.0417 -2.5372 C.2 1 <1> -0.0833 36 C36 -0.3257 1.9310 -1.3569 C.3 1 <1> -0.0073 37 C37 -1.4559 2.1518 -0.3345 C.3 1 <1> 0.0144 38 C38 -1.1302 3.6583 -0.3276 C.3 1 <1> 0.0550 39 C39 -2.3286 4.5621 -0.5005 C.2 1 <1> 0.2554 40 O40 -2.7883 5.4394 0.4169 O.3 1 <1> -0.2997 41 C41 -4.0452 5.3663 1.0949 C.3 1 <1> 0.0674 42 C42 -3.9533 5.2601 2.6285 C.3 1 <1> -0.0274 43 C43 -4.6676 4.0234 3.2048 C.3 1 <1> -0.0485 44 C44 -3.7707 3.0921 4.0414 C.3 1 <1> -0.0254 45 C45 -4.8427 4.1812 0.5525 C.3 1 <1> -0.0303 46 C46 -4.1213 2.8816 0.8981 C.3 1 <1> -0.0631 47 O47 -2.9320 4.4933 -1.5586 O.2 1 <1> -0.2965 48 O48 -2.4792 -0.3201 1.4680 O.2 1 <1> -0.3378 49 C49 -1.9149 0.0327 4.2406 C.3 1 <1> -0.0497 50 C50 -9.0586 0.5302 4.6033 C.3 1 <1> -0.0333 51 C51 -9.8579 -2.7822 4.2938 C.3 1 <1> -0.0445 52 H52 -7.9111 -1.8775 5.0749 H 1 <1> 0.0876 53 H53 -7.8661 0.2768 2.9024 H 1 <1> 0.0651 54 H54 -5.4728 0.4239 2.8404 H 1 <1> 0.0910 55 H55 -4.2376 1.5717 2.5816 H 1 <1> 0.0607 56 H56 -1.5407 1.9524 3.5488 H 1 <1> 0.0446 57 H57 1.5048 2.3876 -0.2903 H 1 <1> 0.0353 58 H58 1.1488 -0.5590 -0.7011 H 1 <1> 0.0313 59 H59 2.1199 1.3488 -2.7857 H 1 <1> 0.0347 60 H60 3.6899 -1.8371 -1.3181 H 1 <1> 0.0597 61 H61 5.4348 -2.2990 -1.5544 H 1 <1> 0.0938 62 H62 8.4775 -1.9369 0.3157 H 1 <1> 0.0621 63 H63 9.3186 -3.3580 -1.5730 H 1 <1> 0.0649 64 H64 8.4595 -2.7365 -3.8970 H 1 <1> 0.0650 65 H65 7.1929 -0.7322 -3.4992 H 1 <1> 0.0674 66 H66 -0.0837 2.9116 -1.7614 H 1 <1> 0.0356 67 H67 -2.4503 1.9081 -0.7027 H 1 <1> 0.0379 68 H68 -4.6488 6.2316 0.8292 H 1 <1> 0.0582 69 H69 -9.4788 -1.3672 2.8832 H 1 <1> 0.2014 70 H70 -8.6707 -2.7863 2.6426 H 1 <1> 0.2014 71 H71 -4.3991 -1.7143 3.3621 H 1 <1> 0.0316 72 H72 -5.1051 -1.7028 5.0194 H 1 <1> 0.0316 73 H73 -6.5535 -2.0643 2.3506 H 1 <1> 0.0322 74 H74 -6.4468 -3.2174 3.7304 H 1 <1> 0.0322 75 H75 0.7932 0.5144 1.6144 H 1 <1> 0.0597 76 H76 2.3909 -1.6099 -3.1581 H 1 <1> 0.0296 77 H77 3.4314 -0.2565 -3.7329 H 1 <1> 0.0296 78 H78 3.1913 -0.3884 0.4289 H 1 <1> 0.0293 79 H79 3.6958 1.0647 -0.5086 H 1 <1> 0.0293 80 H80 5.0110 -1.6201 -5.9961 H 1 <1> 0.0524 81 H81 5.4686 -0.2219 -4.9746 H 1 <1> 0.0524 82 H82 6.7417 -1.2208 -5.7659 H 1 <1> 0.0524 83 H83 7.1384 -5.8834 -3.7795 H 1 <1> 0.0524 84 H84 7.3649 -4.5076 -4.9036 H 1 <1> 0.0524 85 H85 8.7280 -5.0625 -3.8649 H 1 <1> 0.0524 86 H86 11.5631 -0.8376 -2.1997 H 1 <1> 0.0524 87 H87 11.2125 -2.1254 -1.0054 H 1 <1> 0.0524 88 H88 11.1538 -2.4855 -2.7694 H 1 <1> 0.0524 89 H89 7.7840 -4.2410 0.0595 H 1 <1> 0.0255 90 H90 6.5048 -3.2286 0.7986 H 1 <1> 0.0255 91 H91 6.3837 -3.7227 -0.9294 H 1 <1> 0.0255 92 H92 0.1185 -0.3427 -3.9364 H 1 <1> 0.0572 93 H93 -1.6516 1.0019 -2.9394 H 1 <1> 0.0572 94 H94 -0.6602 3.9101 0.6345 H 1 <1> 0.0439 95 H95 -0.4333 3.8693 -1.1521 H 1 <1> 0.0439 96 H96 -2.8934 5.2019 2.9169 H 1 <1> 0.0288 97 H97 -4.4147 6.1538 3.0739 H 1 <1> 0.0288 98 H98 -5.4877 4.3646 3.8536 H 1 <1> 0.0267 99 H99 -5.0713 3.4325 2.3694 H 1 <1> 0.0267 100 H100 -2.7520 3.5068 4.0559 H 1 <1> 0.0290 101 H101 -4.1715 3.0461 5.0647 H 1 <1> 0.0290 102 H102 -5.8435 4.1650 1.0087 H 1 <1> 0.0286 103 H103 -4.9303 4.2598 -0.5412 H 1 <1> 0.0286 104 H104 -4.7017 2.0342 0.5043 H 1 <1> 0.0231 105 H105 -3.1213 2.8744 0.4401 H 1 <1> 0.0231 106 H106 -4.0345 2.7797 1.9899 H 1 <1> 0.0231 107 H107 -0.8848 -0.3100 4.0633 H 1 <1> 0.0241 108 H108 -1.9992 0.3928 5.2765 H 1 <1> 0.0241 109 H109 -2.6050 -0.8084 4.0786 H 1 <1> 0.0241 110 H110 -9.0427 1.6275 4.5280 H 1 <1> 0.0257 111 H111 -9.9538 0.1489 4.0903 H 1 <1> 0.0257 112 H112 -9.0846 0.2444 5.6652 H 1 <1> 0.0257 113 H113 -10.7286 -3.1871 3.7573 H 1 <1> 0.0777 114 H114 -9.3236 -3.6088 4.7848 H 1 <1> 0.0777 115 H115 -10.2055 -2.0602 5.0473 H 1 <1> 0.0777 @BOND 1 1 2 1 2 2 52 1 3 2 3 1 4 3 53 1 5 3 4 1 6 4 5 1 7 5 54 1 8 5 6 1 9 6 7 1 10 7 2 1 11 5 8 1 12 8 9 1 13 9 55 1 14 9 10 1 15 10 56 1 16 10 11 1 17 11 12 1 18 12 13 2 19 13 14 1 20 14 57 1 21 14 15 1 22 15 58 1 23 15 16 1 24 16 59 1 25 16 17 1 26 17 18 1 27 18 60 1 28 18 19 1 29 19 15 1 30 18 20 1 31 20 21 1 32 21 61 1 33 21 22 1 34 22 23 1 35 23 62 1 36 23 24 1 37 24 63 1 38 24 25 1 39 25 64 1 40 25 26 1 41 26 65 1 42 26 21 1 43 26 27 1 44 27 28 1 45 25 29 1 46 29 30 1 47 24 31 1 48 31 32 1 49 23 33 1 50 16 34 1 51 34 35 2 52 35 36 1 53 36 66 1 54 36 14 1 55 36 37 1 56 37 67 1 57 37 12 1 58 37 38 1 59 38 39 1 60 39 40 1 61 40 41 1 62 41 68 1 63 41 42 1 64 42 43 1 65 43 44 1 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-1.4640 3.8392 C.3 1 <1> 0.1011 4 O4 -7.2348 -0.7545 4.4866 O.3 1 <1> -0.3428 5 C5 -5.9800 -0.9928 3.8414 C.3 1 <1> 0.1603 6 C6 -5.5900 -2.4813 3.9003 C.3 1 <1> 0.0036 7 C7 -6.7054 -3.3759 3.3282 C.3 1 <1> -0.0028 8 O8 -4.9597 -0.1968 4.4500 O.3 1 <1> -0.3470 9 C9 -4.4356 0.7825 3.5493 C.3 1 <1> 0.0744 10 C10 -2.9351 0.5076 3.3321 C.3 1 <1> 0.0529 11 C11 -2.5425 0.1359 1.9211 C.2 1 <1> 0.1529 12 C12 -1.7297 0.9728 1.0114 C.2 1 <1> 0.0117 13 C13 -0.4006 0.8081 0.9661 C.2 1 <1> -0.0656 14 C14 0.1627 1.3879 -0.3092 C.3 1 <1> -0.0105 15 C15 1.1646 0.3407 -0.8297 C.3 1 <1> -0.0254 16 C16 1.2300 0.4122 -2.3667 C.3 1 <1> -0.0171 17 C17 2.4693 -0.4237 -2.7367 C.3 1 <1> -0.0199 18 C18 3.3551 -0.4938 -1.4789 C.3 1 <1> 0.0626 19 C19 2.6348 0.3004 -0.3734 C.3 1 <1> -0.0225 20 O20 4.6131 0.1265 -1.7572 O.3 1 <1> -0.3454 21 C21 5.7046 -0.7852 -1.6081 C.3 1 <1> 0.1883 22 O22 6.5467 -0.3653 -0.5313 O.3 1 <1> -0.3431 23 C23 7.5910 -1.3113 -0.2877 C.3 1 <1> 0.0876 24 C24 8.5207 -1.4608 -1.5063 C.3 1 <1> 0.1128 25 C25 7.7123 -1.8064 -2.7707 C.3 1 <1> 0.1175 26 C26 6.4833 -0.8927 -2.9324 C.3 1 <1> 0.1374 27 O27 5.6247 -1.4337 -3.9398 O.3 1 <1> -0.3721 28 C28 5.4973 -0.5571 -5.0624 C.3 1 <1> 0.0371 29 O29 7.2784 -3.1668 -2.6927 O.3 1 <1> -0.3744 30 C30 7.8429 -3.9696 -3.7328 C.3 1 <1> 0.0370 31 O31 9.2203 -0.2316 -1.7172 O.3 1 <1> -0.3746 32 C32 10.6385 -0.4060 -1.6615 C.3 1 <1> 0.0370 33 C33 6.9908 -2.6659 0.0777 C.3 1 <1> -0.0361 34 C34 -0.1313 0.1673 -2.9723 C.2 1 <1> -0.0842 35 C35 -1.2099 0.7514 -2.4328 C.2 1 <1> -0.0833 36 C36 -1.0476 1.6459 -1.2259 C.3 1 <1> -0.0073 37 C37 -2.2197 1.6830 -0.2278 C.3 1 <1> 0.0144 38 C38 -2.1061 3.2194 -0.1800 C.3 1 <1> 0.0550 39 C39 -3.4141 3.9533 -0.3635 C.2 1 <1> 0.2554 40 O40 -4.0109 4.7356 0.5608 O.3 1 <1> -0.2997 41 C41 -5.2602 4.4728 1.2051 C.3 1 <1> 0.0674 42 C42 -5.1883 4.3421 2.7378 C.3 1 <1> -0.0274 43 C43 -5.7369 3.0047 3.2689 C.3 1 <1> -0.0485 44 C44 -4.7383 2.1854 4.1075 C.3 1 <1> -0.0254 45 C45 -5.8737 3.2029 0.6171 C.3 1 <1> -0.0303 46 C46 -4.9853 2.0076 0.9497 C.3 1 <1> -0.0631 47 O47 -3.9786 3.8283 -1.4378 O.2 1 <1> -0.2965 48 O48 -2.9302 -0.9506 1.4942 O.2 1 <1> -0.3378 49 C49 -2.4814 -0.5927 4.2872 C.3 1 <1> -0.0497 50 C50 -9.6307 -1.0992 4.4782 C.3 1 <1> -0.0333 51 H51 -8.1694 -3.3353 4.9266 H 1 <1> 0.0875 52 H52 -8.3767 -1.1417 2.8033 H 1 <1> 0.0651 53 H53 -6.0265 -0.6621 2.8059 H 1 <1> 0.0910 54 H54 -4.9579 0.6521 2.6038 H 1 <1> 0.0607 55 H55 -2.3617 1.3770 3.6469 H 1 <1> 0.0446 56 H56 0.6780 2.3238 -0.1036 H 1 <1> 0.0353 57 H57 0.7428 -0.6324 -0.5872 H 1 <1> 0.0313 58 H58 1.4859 1.4426 -2.6047 H 1 <1> 0.0347 59 H59 3.4494 -1.5320 -1.1673 H 1 <1> 0.0597 60 H60 5.2463 -1.7425 -1.3687 H 1 <1> 0.0938 61 H61 8.1680 -1.0102 0.5842 H 1 <1> 0.0621 62 H62 9.2389 -2.2548 -1.3128 H 1 <1> 0.0649 63 H63 8.3529 -1.7009 -3.6438 H 1 <1> 0.0650 64 H64 6.8125 0.0991 -3.2351 H 1 <1> 0.0674 65 H65 -0.9348 2.6603 -1.6028 H 1 <1> 0.0356 66 H66 -3.1624 1.3137 -0.6263 H 1 <1> 0.0379 67 H67 -5.9719 5.2529 0.9430 H 1 <1> 0.0582 68 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-9.6404 -1.4124 5.5326 H 1 <1> 0.0257 @BOND 1 1 2 1 2 2 51 1 3 2 3 1 4 3 52 1 5 3 4 1 6 4 5 1 7 5 53 1 8 5 6 1 9 6 7 1 10 7 2 1 11 5 8 1 12 8 9 1 13 9 54 1 14 9 10 1 15 10 55 1 16 10 11 1 17 11 12 1 18 12 13 2 19 13 14 1 20 14 56 1 21 14 15 1 22 15 57 1 23 15 16 1 24 16 58 1 25 16 17 1 26 17 18 1 27 18 59 1 28 18 19 1 29 19 15 1 30 18 20 1 31 20 21 1 32 21 60 1 33 21 22 1 34 22 23 1 35 23 61 1 36 23 24 1 37 24 62 1 38 24 25 1 39 25 63 1 40 25 26 1 41 26 64 1 42 26 21 1 43 26 27 1 44 27 28 1 45 25 29 1 46 29 30 1 47 24 31 1 48 31 32 1 49 23 33 1 50 16 34 1 51 34 35 2 52 35 36 1 53 36 65 1 54 36 14 1 55 36 37 1 56 37 66 1 57 37 12 1 58 37 38 1 59 38 39 1 60 39 40 1 61 40 41 1 62 41 67 1 63 41 42 1 64 42 43 1 65 43 44 1 66 44 9 1 67 41 45 1 68 45 46 1 69 39 47 2 70 11 48 2 71 10 49 1 72 3 50 1 73 1 68 1 74 1 69 1 75 1 70 1 76 6 71 1 77 6 72 1 78 7 73 1 79 7 74 1 80 13 75 1 81 17 76 1 82 17 77 1 83 19 78 1 84 19 79 1 85 28 80 1 86 28 81 1 87 28 82 1 88 30 83 1 89 30 84 1 90 30 85 1 91 32 86 1 92 32 87 1 93 32 88 1 94 33 89 1 95 33 90 1 96 33 91 1 97 34 92 1 98 35 93 1 99 38 94 1 100 38 95 1 101 42 96 1 102 42 97 1 103 43 98 1 104 43 99 1 105 44 100 1 106 44 101 1 107 45 102 1 108 45 103 1 109 46 104 1 110 46 105 1 111 46 106 1 112 49 107 1 113 49 108 1 114 49 109 1 115 50 110 1 116 50 111 1 117 50 112 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 70 75 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:49 2004 @MOLECULE 70 75 1 121 126 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -8.9565 -2.1472 3.2668 N.4 1 <1> 0.2349 2 C2 -7.8055 -1.5833 3.9865 C.3 1 <1> 0.0054 3 C3 -7.8355 -0.0458 3.9038 C.3 1 <1> 0.1013 4 O4 -6.6887 0.5421 4.5228 O.3 1 <1> -0.3428 5 C5 -5.4824 0.1462 3.8627 C.3 1 <1> 0.1603 6 C6 -5.2712 -1.3772 3.9411 C.3 1 <1> 0.0036 7 C7 -6.4947 -2.1409 3.4014 C.3 1 <1> -0.0027 8 O8 -4.3644 0.8240 4.4420 O.3 1 <1> -0.3470 9 C9 -3.7265 1.6997 3.5087 C.3 1 <1> 0.0744 10 C10 -2.2894 1.2022 3.2603 C.3 1 <1> 0.0529 11 C11 -1.9948 0.7530 1.8480 C.2 1 <1> 0.1529 12 C12 -1.0927 1.4451 0.9015 C.2 1 <1> 0.0117 13 C13 0.1958 1.0848 0.8269 C.2 1 <1> -0.0656 14 C14 0.8033 1.5535 -0.4736 C.3 1 <1> -0.0105 15 C15 1.6253 0.3592 -0.9927 C.3 1 <1> -0.0251 16 C16 1.6646 0.3897 -2.5319 C.3 1 <1> -0.0143 17 C17 2.7541 -0.6326 -2.9056 C.3 1 <1> -0.0197 18 C18 3.6479 -0.8122 -1.6645 C.3 1 <1> 0.0626 19 C19 3.0824 0.1047 -0.5640 C.3 1 <1> -0.0225 20 O20 4.9787 -0.3962 -1.9820 O.3 1 <1> -0.3454 21 C21 5.9228 -1.4595 -1.8305 C.3 1 <1> 0.1883 22 O22 6.8528 -1.1411 -0.7919 O.3 1 <1> -0.3431 23 C23 7.7481 -2.2281 -0.5435 C.3 1 <1> 0.0876 24 C24 8.6049 -2.5553 -1.7806 C.3 1 <1> 0.1128 25 C25 7.7135 -2.8113 -3.0101 C.3 1 <1> 0.1175 26 C26 6.6335 -1.7253 -3.1706 C.3 1 <1> 0.1374 27 O27 5.6709 -2.1587 -4.1352 O.3 1 <1> -0.3721 28 C28 5.6362 -1.3021 -5.2796 C.3 1 <1> 0.0371 29 O29 7.0802 -4.0860 -2.8731 O.3 1 <1> -0.3744 30 C30 7.4816 -4.9967 -3.8999 C.3 1 <1> 0.0370 31 O31 9.4765 -1.4548 -2.0531 O.3 1 <1> -0.3746 32 C32 10.8527 -1.8426 -2.0287 C.3 1 <1> 0.0370 33 C33 6.9606 -3.4629 -0.1151 C.3 1 <1> -0.0361 34 C34 0.2660 0.3420 -3.0991 C.2 1 <1> -0.0728 35 C35 -0.6999 1.0896 -2.5481 C.2 1 <1> -0.0804 36 C36 -0.3804 1.9723 -1.3653 C.3 1 <1> -0.0070 37 C37 -1.5064 2.1991 -0.3396 C.3 1 <1> 0.0144 38 C38 -1.1662 3.7024 -0.3263 C.3 1 <1> 0.0550 39 C39 -2.3562 4.6185 -0.4926 C.2 1 <1> 0.2554 40 O40 -2.8055 5.4959 0.4298 O.3 1 <1> -0.2997 41 C41 -4.0618 5.4317 1.1099 C.3 1 <1> 0.0674 42 C42 -3.9680 5.3174 2.6428 C.3 1 <1> -0.0274 43 C43 -4.6931 4.0850 3.2147 C.3 1 <1> -0.0485 44 C44 -3.8036 3.1412 4.0452 C.3 1 <1> -0.0254 45 C45 -4.8718 4.2569 0.5635 C.3 1 <1> -0.0303 46 C46 -4.1118 2.9567 0.8099 C.3 1 <1> -0.0631 47 O47 -2.9622 4.5605 -1.5499 O.2 1 <1> -0.2965 48 C48 -0.0427 -0.5441 -4.2821 C.3 1 <1> -0.0435 49 O49 -2.5500 -0.2712 1.4533 O.2 1 <1> -0.3378 50 C50 -1.9770 0.0631 4.2264 C.3 1 <1> -0.0497 51 C51 -9.1083 0.4853 4.5569 C.3 1 <1> -0.0333 52 C52 -9.7894 -2.9176 4.2015 C.3 1 <1> -0.0430 53 C53 -8.4784 -3.0310 2.1938 C.3 1 <1> -0.0430 54 H54 -7.9158 -1.9019 5.0210 H 1 <1> 0.0877 55 H55 -7.8973 0.2683 2.8640 H 1 <1> 0.0651 56 H56 -5.5070 0.4643 2.8225 H 1 <1> 0.0910 57 H57 -4.2880 1.6322 2.5792 H 1 <1> 0.0607 58 H58 -1.5857 1.9824 3.5429 H 1 <1> 0.0446 59 H59 1.4567 2.4060 -0.3003 H 1 <1> 0.0353 60 H60 1.0679 -0.5347 -0.7206 H 1 <1> 0.0313 61 H61 2.0672 1.3643 -2.7996 H 1 <1> 0.0349 62 H62 3.5902 -1.8462 -1.3308 H 1 <1> 0.0597 63 H63 5.3319 -2.3275 -1.5456 H 1 <1> 0.0938 64 H64 8.3917 -1.9926 0.3015 H 1 <1> 0.0621 65 H65 9.1996 -3.4437 -1.5789 H 1 <1> 0.0649 66 H66 8.3346 -2.8317 -3.9032 H 1 <1> 0.0650 67 H67 7.1001 -0.8053 -3.5165 H 1 <1> 0.0674 68 H68 -0.1297 2.9523 -1.7661 H 1 <1> 0.0356 69 H69 -2.5038 1.9668 -0.7070 H 1 <1> 0.0379 70 H70 -4.6576 6.3040 0.8494 H 1 <1> 0.0582 71 H71 -9.5004 -1.4046 2.8560 H 1 <1> 0.2031 72 H72 -4.3943 -1.6553 3.3381 H 1 <1> 0.0316 73 H73 -5.1136 -1.6700 4.9896 H 1 <1> 0.0316 74 H74 -6.5329 -2.0416 2.3066 H 1 <1> 0.0322 75 H75 -6.4139 -3.2022 3.6791 H 1 <1> 0.0322 76 H76 0.7305 0.5309 1.5971 H 1 <1> 0.0597 77 H77 2.2993 -1.5977 -3.1733 H 1 <1> 0.0296 78 H78 3.3604 -0.2584 -3.7436 H 1 <1> 0.0296 79 H79 3.1077 -0.3924 0.4169 H 1 <1> 0.0293 80 H80 3.6354 1.0544 -0.5175 H 1 <1> 0.0293 81 H81 4.8826 -1.6793 -5.9866 H 1 <1> 0.0524 82 H82 5.3627 -0.2810 -4.9757 H 1 <1> 0.0524 83 H83 6.6191 -1.2959 -5.7734 H 1 <1> 0.0524 84 H84 6.9674 -5.9571 -3.7478 H 1 <1> 0.0524 85 H85 7.2060 -4.5951 -4.8862 H 1 <1> 0.0524 86 H86 8.5682 -5.1607 -3.8520 H 1 <1> 0.0524 87 H87 11.4766 -0.9625 -2.2435 H 1 <1> 0.0524 88 H88 11.1147 -2.2333 -1.0344 H 1 <1> 0.0524 89 H89 11.0399 -2.6098 -2.7944 H 1 <1> 0.0524 90 H90 7.6630 -4.2886 0.0718 H 1 <1> 0.0255 91 H91 6.4035 -3.2505 0.8093 H 1 <1> 0.0255 92 H92 6.2640 -3.7590 -0.9132 H 1 <1> 0.0255 93 H93 -1.7110 1.0607 -2.9516 H 1 <1> 0.0575 94 H94 -0.6920 3.9452 0.6360 H 1 <1> 0.0439 95 H95 -0.4689 3.9105 -1.1511 H 1 <1> 0.0439 96 H96 -2.9082 5.2476 2.9288 H 1 <1> 0.0288 97 H97 -4.4198 6.2134 3.0933 H 1 <1> 0.0288 98 H98 -5.5086 4.4311 3.8666 H 1 <1> 0.0267 99 H99 -5.1040 3.5019 2.3774 H 1 <1> 0.0267 100 H100 -2.7810 3.5461 4.0596 H 1 <1> 0.0290 101 H101 -4.2028 3.0943 5.0691 H 1 <1> 0.0290 102 H102 -5.8438 4.2037 1.0757 H 1 <1> 0.0286 103 H103 -5.0245 4.3804 -0.5188 H 1 <1> 0.0286 104 H104 -4.7014 2.1167 0.4139 H 1 <1> 0.0231 105 H105 -3.1403 2.9867 0.2949 H 1 <1> 0.0231 106 H106 -3.9596 2.8100 1.8894 H 1 <1> 0.0231 107 H107 -1.1064 -0.4378 -4.5412 H 1 <1> 0.0274 108 H108 0.5682 -0.2429 -5.1459 H 1 <1> 0.0274 109 H109 0.1605 -1.5946 -4.0270 H 1 <1> 0.0274 110 H110 -0.9506 -0.2886 4.0454 H 1 <1> 0.0241 111 H111 -2.0558 0.4191 5.2642 H 1 <1> 0.0241 112 H112 -2.6755 -0.7705 4.0618 H 1 <1> 0.0241 113 H113 -9.1142 1.5832 4.4894 H 1 <1> 0.0257 114 H114 -9.9914 0.0897 4.0340 H 1 <1> 0.0257 115 H115 -9.1369 0.1914 5.6165 H 1 <1> 0.0257 116 H116 -10.6477 -3.3357 3.6552 H 1 <1> 0.0778 117 H117 -9.2037 -3.7423 4.6336 H 1 <1> 0.0778 118 H118 -10.1600 -2.2610 5.0024 H 1 <1> 0.0778 119 H119 -7.8565 -2.4471 1.4993 H 1 <1> 0.0778 120 H120 -7.8726 -3.8443 2.6197 H 1 <1> 0.0778 121 H121 -9.3339 -3.4493 1.6432 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 54 1 3 2 3 1 4 3 55 1 5 3 4 1 6 4 5 1 7 5 56 1 8 5 6 1 9 6 7 1 10 7 2 1 11 5 8 1 12 8 9 1 13 9 57 1 14 9 10 1 15 10 58 1 16 10 11 1 17 11 12 1 18 12 13 2 19 13 14 1 20 14 59 1 21 14 15 1 22 15 60 1 23 15 16 1 24 16 61 1 25 16 17 1 26 17 18 1 27 18 62 1 28 18 19 1 29 19 15 1 30 18 20 1 31 20 21 1 32 21 63 1 33 21 22 1 34 22 23 1 35 23 64 1 36 23 24 1 37 24 65 1 38 24 25 1 39 25 66 1 40 25 26 1 41 26 67 1 42 26 21 1 43 26 27 1 44 27 28 1 45 25 29 1 46 29 30 1 47 24 31 1 48 31 32 1 49 23 33 1 50 16 34 1 51 34 35 2 52 35 36 1 53 36 68 1 54 36 14 1 55 36 37 1 56 37 69 1 57 37 12 1 58 37 38 1 59 38 39 1 60 39 40 1 61 40 41 1 62 41 70 1 63 41 42 1 64 42 43 1 65 43 44 1 66 44 9 1 67 41 45 1 68 45 46 1 69 39 47 2 70 34 48 1 71 11 49 2 72 10 50 1 73 3 51 1 74 1 52 1 75 1 53 1 76 1 71 1 77 6 72 1 78 6 73 1 79 7 74 1 80 7 75 1 81 13 76 1 82 17 77 1 83 17 78 1 84 19 79 1 85 19 80 1 86 28 81 1 87 28 82 1 88 28 83 1 89 30 84 1 90 30 85 1 91 30 86 1 92 32 87 1 93 32 88 1 94 32 89 1 95 33 90 1 96 33 91 1 97 33 92 1 98 35 93 1 99 38 94 1 100 38 95 1 101 42 96 1 102 42 97 1 103 43 98 1 104 43 99 1 105 44 100 1 106 44 101 1 107 45 102 1 108 45 103 1 109 46 104 1 110 46 105 1 111 46 106 1 112 48 107 1 113 48 108 1 114 48 109 1 115 50 110 1 116 50 111 1 117 50 112 1 118 51 113 1 119 51 114 1 120 51 115 1 121 52 116 1 122 52 117 1 123 52 118 1 124 53 119 1 125 53 120 1 126 53 121 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 79 82 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:49 2004 @MOLECULE 79 82 1 145 148 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -5.8506 2.3909 3.1024 N.3 1 <1> -0.2230 2 N2 -4.4894 2.7910 3.0435 N.am 1 <1> -0.2026 3 C3 -3.6362 2.2270 4.1013 C.3 1 <1> 0.1350 4 C4 -4.2165 2.4520 5.5092 C.3 1 <1> -0.0173 5 C5 -5.7085 2.0739 5.5580 C.3 1 <1> -0.0363 6 C6 -6.4860 2.7077 4.3895 C.3 1 <1> 0.0163 7 C7 -3.7775 0.7271 3.9988 C.2 1 <1> 0.2214 8 N8 -2.9762 -0.3322 3.9293 N.am 1 <1> -0.2785 9 C9 -1.5617 -0.6645 4.1432 C.3 1 <1> 0.1618 10 C10 -1.0899 -1.6680 3.1166 C.2 1 <1> 0.2828 11 O11 0.0995 -1.6582 2.4780 O.3 1 <1> -0.2947 12 C12 0.3108 -1.8519 1.0820 C.3 1 <1> 0.1024 13 C13 1.3731 -0.9685 0.4018 C.3 1 <1> 0.1431 14 C14 0.9463 -0.6719 -1.0159 C.2 1 <1> 0.2408 15 N15 0.8334 0.3795 -1.8226 N.am 1 <1> -0.2013 16 N16 -0.4775 -0.0074 -2.2077 N.3 1 <1> -0.2229 17 C17 -1.5215 0.5739 -1.3515 C.3 1 <1> 0.0163 18 C18 -1.4208 2.1104 -1.3269 C.3 1 <1> -0.0362 19 C19 -0.0010 2.5732 -0.9506 C.3 1 <1> -0.0162 20 C20 1.0595 1.8316 -1.7852 C.3 1 <1> 0.1432 21 C21 -0.1483 2.4570 -2.4409 C.2 1 <1> 0.2626 22 N22 -0.9861 3.4699 -2.2458 N.am 1 <1> -0.1484 23 C23 -1.2146 4.5391 -1.2612 C.3 1 <1> 0.1496 24 C24 -2.6920 4.4996 -0.9514 C.2 1 <1> 0.2267 25 N25 -3.5315 4.6216 0.0714 N.am 1 <1> -0.2736 26 C26 -3.4439 4.7220 1.5367 C.3 1 <1> 0.1171 27 C27 -4.4194 3.7076 2.0840 C.2 1 <1> 0.2382 28 O28 -5.4709 3.7396 1.4467 O.2 1 <1> -0.3327 29 C29 -2.0290 4.3834 1.9971 C.3 1 <1> -0.0322 30 C30 -4.9279 4.6693 -0.3855 C.3 1 <1> 0.0188 31 O31 -3.3255 4.2839 -1.9834 O.2 1 <1> -0.3354 32 C32 -0.8477 5.8903 -1.8680 C.3 1 <1> -0.0271 33 O33 -1.9001 3.5383 -3.2506 O.3 1 <1> -0.2934 34 O34 -0.4469 1.8440 -3.4646 O.2 1 <1> -0.3242 35 O35 0.6032 -1.7027 -1.5927 O.2 1 <1> -0.3326 36 N36 1.5652 0.2795 1.1545 N.am 1 <1> -0.2820 37 C37 2.5047 1.1435 0.7810 C.2 1 <1> 0.2312 38 O38 2.9970 1.0687 -0.3438 O.2 1 <1> -0.3352 39 C39 2.9671 2.2164 1.7376 C.3 1 <1> 0.1958 40 O40 4.0739 1.7296 2.5011 O.3 1 <1> -0.3735 41 C41 3.3972 3.4519 0.9480 C.3 1 <1> 0.2071 42 O42 4.6668 3.2203 0.3322 O.3 1 <1> -0.3378 43 C43 5.6851 2.9276 1.2925 C.3 1 <1> 0.0854 44 C44 5.9048 4.1156 2.2475 C.3 1 <1> -0.0134 45 C45 4.5852 4.5483 2.9129 C.3 1 <1> -0.0428 46 C46 3.4518 4.6779 1.8784 C.3 1 <1> 0.0051 47 C47 6.5137 5.2898 1.4865 C.3 1 <1> -0.0598 48 C48 5.3115 1.6950 2.0806 C.2 1 <1> -0.0468 49 C49 4.6723 0.6829 1.4783 C.2 1 <1> -0.0688 50 C50 4.2986 -0.5497 2.2664 C.3 1 <1> 0.0450 51 C51 5.5239 -1.0652 3.0157 C.3 1 <1> -0.0485 52 C52 3.7991 -1.6179 1.3233 C.2 1 <1> 0.1535 53 O53 3.6806 -1.3728 0.1238 O.2 1 <1> -0.3376 54 C54 3.4521 -2.9599 1.8422 C.2 1 <1> 0.0036 55 C55 3.3052 -3.9881 0.9956 C.2 1 <1> -0.0732 56 C56 2.9513 -5.3573 1.5250 C.3 1 <1> -0.0448 57 C57 3.2636 -3.1702 3.3255 C.3 1 <1> -0.0302 58 C58 5.6581 1.6029 3.5474 C.3 1 <1> -0.0413 59 O59 2.3958 3.6440 -0.0546 O.3 1 <1> -0.3619 60 C60 1.8223 2.5869 2.6794 C.3 1 <1> -0.0118 61 C61 2.0628 1.9527 4.0464 C.3 1 <1> -0.0619 62 C62 0.6612 -3.3177 0.8303 C.3 1 <1> -0.0184 63 C63 -0.3178 -4.2117 1.5859 C.3 1 <1> -0.0604 64 C64 0.5703 -3.6131 -0.6641 C.3 1 <1> -0.0604 65 O65 -1.8577 -2.5742 2.8380 O.2 1 <1> -0.2938 66 C66 -0.7101 0.6018 4.0653 C.3 1 <1> 0.0894 67 O67 -1.5391 1.7127 3.7137 O.3 1 <1> -0.3887 68 C68 -0.0597 0.8615 5.4211 C.3 1 <1> -0.0357 69 O69 -4.9608 0.3924 3.9723 O.2 1 <1> -0.3359 70 H70 -2.6000 2.5509 4.0305 H 1 <1> 0.0687 71 H71 -1.4209 -1.0638 5.1454 H 1 <1> 0.0752 72 H72 2.3434 -1.4606 0.4134 H 1 <1> 0.0692 73 H73 2.0506 2.2608 -1.9166 H 1 <1> 0.0700 74 H74 -0.6418 4.3389 -0.3581 H 1 <1> 0.0726 75 H75 -3.7298 5.7216 1.8574 H 1 <1> 0.0666 76 H76 6.6155 2.6826 0.7844 H 1 <1> 0.0647 77 H77 6.6349 3.8497 3.0091 H 1 <1> 0.0326 78 H78 3.5156 -0.3006 2.9796 H 1 <1> 0.0463 79 H79 0.0631 0.4731 3.3108 H 1 <1> 0.0624 80 H80 -6.4000 2.9003 2.3246 H 1 <1> 0.1457 81 H81 -3.6740 1.8263 6.2332 H 1 <1> 0.0295 82 H82 -4.1163 3.5130 5.7813 H 1 <1> 0.0295 83 H83 -5.8100 0.9807 5.4904 H 1 <1> 0.0278 84 H84 -6.1451 2.4335 6.5014 H 1 <1> 0.0278 85 H85 -7.5136 2.3155 4.3776 H 1 <1> 0.0438 86 H86 -6.5031 3.8008 4.5109 H 1 <1> 0.0438 87 H87 -3.4892 -1.1432 3.6478 H 1 <1> 0.1802 88 H88 -0.6470 -1.6478 0.5811 H 1 <1> 0.0615 89 H89 -0.6564 0.3199 -3.2212 H 1 <1> 0.1457 90 H90 -2.5118 0.2950 -1.7405 H 1 <1> 0.0438 91 H91 -1.4032 0.1996 -0.3240 H 1 <1> 0.0438 92 H92 -1.6629 2.5077 -2.3236 H 1 <1> 0.0279 93 H93 -2.1252 2.5101 -0.5826 H 1 <1> 0.0279 94 H94 0.0955 3.6520 -1.1423 H 1 <1> 0.0296 95 H95 0.1827 2.3635 0.1134 H 1 <1> 0.0296 96 H96 -1.9804 4.4630 3.0931 H 1 <1> 0.0258 97 H97 -1.7742 3.3551 1.7010 H 1 <1> 0.0258 98 H98 -1.3114 5.0898 1.5545 H 1 <1> 0.0258 99 H99 -4.9486 4.5915 -1.4826 H 1 <1> 0.0481 100 H100 -5.4920 3.8282 0.0439 H 1 <1> 0.0481 101 H101 -5.3885 5.6220 -0.0852 H 1 <1> 0.0481 102 H102 -1.0238 6.6781 -1.1208 H 1 <1> 0.0262 103 H103 0.2148 5.8976 -2.1526 H 1 <1> 0.0262 104 H104 -1.4737 6.0875 -2.7507 H 1 <1> 0.0262 105 H105 -1.7307 2.8390 -3.8709 H 1 <1> 0.2137 106 H106 0.9894 0.4788 1.9474 H 1 <1> 0.1798 107 H107 3.7994 0.9621 2.9890 H 1 <1> 0.2112 108 H108 4.2897 3.7966 3.6596 H 1 <1> 0.0270 109 H109 4.7251 5.5250 3.3991 H 1 <1> 0.0270 110 H110 2.4880 4.7594 2.4022 H 1 <1> 0.0318 111 H111 3.6210 5.5736 1.2628 H 1 <1> 0.0318 112 H112 7.4541 4.9640 1.0181 H 1 <1> 0.0233 113 H113 5.8210 5.6279 0.7017 H 1 <1> 0.0233 114 H114 6.7268 6.1164 2.1802 H 1 <1> 0.0233 115 H115 4.4224 0.7494 0.4205 H 1 <1> 0.0583 116 H116 5.8811 -0.2815 3.7000 H 1 <1> 0.0243 117 H117 5.2577 -1.9576 3.6010 H 1 <1> 0.0243 118 H118 6.3245 -1.3098 2.3022 H 1 <1> 0.0243 119 H119 3.4410 -3.8363 -0.0742 H 1 <1> 0.0591 120 H120 2.8764 -6.0591 0.6813 H 1 <1> 0.0273 121 H121 3.7345 -5.7072 2.2135 H 1 <1> 0.0273 122 H122 1.9834 -5.3193 2.0462 H 1 <1> 0.0273 123 H123 3.4255 -2.2148 3.8461 H 1 <1> 0.0291 124 H124 2.2403 -3.5193 3.5278 H 1 <1> 0.0291 125 H125 3.9914 -3.9074 3.6953 H 1 <1> 0.0291 126 H126 5.3053 0.6373 3.9388 H 1 <1> 0.0275 127 H127 6.7482 1.6663 3.6800 H 1 <1> 0.0275 128 H128 5.1650 2.4155 4.1011 H 1 <1> 0.0275 129 H129 2.6212 4.4063 -0.5748 H 1 <1> 0.2129 130 H130 1.7749 3.6795 2.7972 H 1 <1> 0.0298 131 H131 0.8705 2.2116 2.2753 H 1 <1> 0.0298 132 H132 1.2348 2.2241 4.7178 H 1 <1> 0.0231 133 H133 2.1016 0.8576 3.9503 H 1 <1> 0.0231 134 H134 3.0060 2.3255 4.4722 H 1 <1> 0.0231 135 H135 1.6884 -3.5194 1.1682 H 1 <1> 0.0320 136 H136 -0.0587 -5.2644 1.3994 H 1 <1> 0.0233 137 H137 -0.2512 -4.0123 2.6656 H 1 <1> 0.0233 138 H138 -1.3432 -4.0274 1.2330 H 1 <1> 0.0233 139 H139 1.2786 -2.9650 -1.2010 H 1 <1> 0.0233 140 H140 0.8313 -4.6644 -0.8552 H 1 <1> 0.0233 141 H141 -0.4480 -3.4077 -1.0258 H 1 <1> 0.0233 142 H142 -1.0034 2.4959 3.6671 H 1 <1> 0.2099 143 H143 0.5510 1.7741 5.3564 H 1 <1> 0.0255 144 H144 -0.8352 1.0032 6.1882 H 1 <1> 0.0255 145 H145 0.5881 0.0156 5.6945 H 1 <1> 0.0255 @BOND 1 1 2 1 2 2 3 1 3 3 70 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 1 1 8 3 7 1 9 7 8 1 10 8 9 1 11 9 71 1 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 1 16 13 72 1 17 13 14 1 18 14 15 1 19 15 16 1 20 16 17 1 21 17 18 1 22 18 19 1 23 19 20 1 24 20 73 1 25 20 15 1 26 20 21 1 27 21 22 1 28 22 23 1 29 23 74 1 30 23 24 1 31 24 25 1 32 25 26 1 33 26 75 1 34 26 27 1 35 27 2 1 36 27 28 2 37 26 29 1 38 25 30 1 39 24 31 2 40 23 32 1 41 22 33 1 42 21 34 2 43 14 35 2 44 13 36 1 45 36 37 1 46 37 38 2 47 37 39 1 48 39 40 1 49 39 41 1 50 41 42 1 51 42 43 1 52 43 76 1 53 43 44 1 54 44 77 1 55 44 45 1 56 45 46 1 57 46 41 1 58 44 47 1 59 43 48 1 60 48 49 2 61 49 50 1 62 50 78 1 63 50 51 1 64 50 52 1 65 52 53 2 66 52 54 1 67 54 55 2 68 55 56 1 69 54 57 1 70 48 58 1 71 41 59 1 72 39 60 1 73 60 61 1 74 12 62 1 75 62 63 1 76 62 64 1 77 10 65 2 78 9 66 1 79 66 79 1 80 66 67 1 81 66 68 1 82 7 69 2 83 1 80 1 84 4 81 1 85 4 82 1 86 5 83 1 87 5 84 1 88 6 85 1 89 6 86 1 90 8 87 1 91 12 88 1 92 16 89 1 93 17 90 1 94 17 91 1 95 18 92 1 96 18 93 1 97 19 94 1 98 19 95 1 99 29 96 1 100 29 97 1 101 29 98 1 102 30 99 1 103 30 100 1 104 30 101 1 105 32 102 1 106 32 103 1 107 32 104 1 108 33 105 1 109 36 106 1 110 40 107 1 111 45 108 1 112 45 109 1 113 46 110 1 114 46 111 1 115 47 112 1 116 47 113 1 117 47 114 1 118 49 115 1 119 51 116 1 120 51 117 1 121 51 118 1 122 55 119 1 123 56 120 1 124 56 121 1 125 56 122 1 126 57 123 1 127 57 124 1 128 57 125 1 129 58 126 1 130 58 127 1 131 58 128 1 132 59 129 1 133 60 130 1 134 60 131 1 135 61 132 1 136 61 133 1 137 61 134 1 138 62 135 1 139 63 136 1 140 63 137 1 141 63 138 1 142 64 139 1 143 64 140 1 144 64 141 1 145 67 142 1 146 68 143 1 147 68 144 1 148 68 145 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 28 32 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:49 2004 @MOLECULE 28 32 1 44 48 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -2.8560 -2.6713 2.8048 F 1 <1> -0.2304 2 C2 -1.7446 -2.1723 2.2233 C.ar 1 <1> 0.1339 3 C3 -1.8485 -1.1315 1.2927 C.ar 1 <1> 0.1027 4 C4 -0.6958 -0.6140 0.6897 C.ar 1 <1> 0.1126 5 C5 0.5607 -1.1372 1.0174 C.ar 1 <1> 0.1037 6 C6 0.6646 -2.1780 1.9480 C.ar 1 <1> 0.0597 7 C7 -0.4880 -2.6955 2.5510 C.ar 1 <1> -0.0134 8 C8 2.0165 -2.6942 2.2582 C.2 1 <1> 0.1754 9 C9 3.1704 -2.0782 1.5658 C.2 1 <1> 0.0633 10 C10 2.9655 -1.0849 0.6900 C.2 1 <1> 0.0359 11 N11 1.7229 -0.6110 0.4054 N.pl3 1 <1> -0.2481 12 C12 1.5973 0.4409 -0.5327 C.ar 1 <1> 0.0894 13 C13 0.3305 0.9484 -0.8450 C.ar 1 <1> 0.0858 14 C14 0.2025 1.9891 -1.7727 C.ar 1 <1> -0.0352 15 C15 1.3413 2.5222 -2.3882 C.ar 1 <1> -0.0601 16 C16 2.6082 2.0146 -2.0759 C.ar 1 <1> -0.0596 17 C17 2.7362 0.9740 -1.1482 C.ar 1 <1> -0.0309 18 O18 -0.8059 0.4216 -0.2354 O.3 1 <1> -0.3357 19 C19 4.5439 -2.5568 1.8395 C.2 1 <1> 0.0830 20 O20 4.7251 -3.4770 2.6197 O.co2 1 <1> -0.5387 21 O21 5.5728 -1.9881 1.2393 O.co2 1 <1> -0.5387 22 O22 2.1762 -3.6073 3.0667 O.2 1 <1> -0.3395 23 N23 -3.1185 -0.6027 0.9616 N.pl3 1 <1> -0.3060 24 C24 -3.7762 0.5514 1.5911 C.3 1 <1> 0.0296 25 C25 -5.0172 0.9289 0.7609 C.3 1 <1> 0.0113 26 C26 -5.3910 -0.3984 0.0752 C.3 1 <1> -0.0030 27 C27 -4.0302 -1.1032 -0.0772 C.3 1 <1> 0.0670 28 N28 -6.0490 -0.1831 -1.2215 N.4 1 <1> 0.2222 29 H29 -0.4075 -3.5013 3.2716 H 1 <1> 0.0643 30 H30 3.8244 -0.6414 0.1884 H 1 <1> 0.0790 31 H31 -0.7784 2.3821 -2.0144 H 1 <1> 0.0637 32 H32 1.2422 3.3279 -3.1065 H 1 <1> 0.0616 33 H33 3.4900 2.4274 -2.5525 H 1 <1> 0.0616 34 H34 3.7171 0.5810 -0.9064 H 1 <1> 0.0642 35 H35 -4.0924 0.2930 2.6124 H 1 <1> 0.0511 36 H36 -3.0874 1.4086 1.6173 H 1 <1> 0.0511 37 H37 -5.8399 1.2752 1.4037 H 1 <1> 0.0339 38 H38 -4.7793 1.6966 0.0099 H 1 <1> 0.0339 39 H39 -6.0709 -0.9890 0.7067 H 1 <1> 0.0870 40 H40 -4.1534 -2.1893 0.0461 H 1 <1> 0.0565 41 H41 -3.6021 -0.8843 -1.0665 H 1 <1> 0.0565 42 H42 -6.9317 0.2790 -1.0689 H 1 <1> 0.1997 43 H43 -5.4711 0.3985 -1.8078 H 1 <1> 0.1997 44 H44 -6.2159 -1.0685 -1.6735 H 1 <1> 0.1997 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 12 ar 20 13 18 1 21 18 4 1 22 9 19 1 23 19 20 1 24 19 21 1 25 8 22 2 26 3 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 23 1 32 26 28 1 33 7 29 1 34 10 30 1 35 14 31 1 36 15 32 1 37 16 33 1 38 17 34 1 39 24 35 1 40 24 36 1 41 25 37 1 42 25 38 1 43 26 39 1 44 27 40 1 45 27 41 1 46 28 42 1 47 28 43 1 48 28 44 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 23 24 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:49 2004 @MOLECULE 23 24 1 46 47 1 0 0 SMALL GASTEIGER @ATOM 1 N1 4.2799 -0.4434 2.1394 N.pl3 1 <1> -0.2696 2 C2 5.4998 0.1488 2.0359 C.2 1 <1> 0.0783 3 N3 5.4895 0.9626 0.9967 N.2 1 <1> -0.2692 4 C4 4.2198 0.8917 0.4113 C.2 1 <1> 0.1491 5 C5 3.4962 0.0228 1.1303 C.2 1 <1> 0.1570 6 C6 2.1003 -0.2290 0.7078 C.2 1 <1> 0.2616 7 N7 1.6523 0.4244 -0.3605 N.am 1 <1> -0.1964 8 C8 2.4199 1.2762 -1.0344 C.2 1 <1> 0.3198 9 N9 3.6763 1.5144 -0.6687 N.am 1 <1> -0.2235 10 C10 4.4888 2.4639 -1.4428 C.3 1 <1> 0.0305 11 O11 1.9507 1.8652 -2.0321 O.2 1 <1> -0.3161 12 C12 0.2707 0.1988 -0.8088 C.3 1 <1> 0.0459 13 C13 -0.6525 1.2216 -0.1483 C.3 1 <1> -0.0303 14 C14 -2.0863 0.9973 -0.6266 C.3 1 <1> -0.0487 15 C15 -3.0129 2.0061 0.0506 C.3 1 <1> -0.0270 16 C16 -4.4500 1.7666 -0.4099 C.3 1 <1> 0.0524 17 O17 -4.5498 2.0224 -1.8133 O.3 1 <1> -0.3921 18 C18 -5.3889 2.7027 0.3458 C.3 1 <1> -0.0389 19 O19 1.3804 -1.0144 1.3225 O.2 1 <1> -0.3293 20 C20 3.8781 -1.4181 3.1638 C.3 1 <1> 0.0352 21 C21 4.1320 -2.8336 2.6475 C.3 1 <1> -0.0342 22 C22 3.7313 -3.8449 3.7178 C.3 1 <1> -0.0633 23 H23 -4.7280 0.7342 -0.2088 H 1 <1> 0.0590 24 H24 6.3456 -0.0205 2.7007 H 1 <1> 0.0999 25 H25 3.8832 2.8619 -2.2704 H 1 <1> 0.0507 26 H26 4.8071 3.2971 -0.7991 H 1 <1> 0.0507 27 H27 5.3700 1.9525 -1.8575 H 1 <1> 0.0507 28 H28 0.2089 0.3164 -1.9007 H 1 <1> 0.0549 29 H29 -0.0544 -0.8120 -0.5214 H 1 <1> 0.0549 30 H30 -0.6192 1.1030 0.9447 H 1 <1> 0.0287 31 H31 -0.3401 2.2394 -0.4248 H 1 <1> 0.0287 32 H32 -2.1424 1.1380 -1.7161 H 1 <1> 0.0267 33 H33 -2.4129 -0.0193 -0.3624 H 1 <1> 0.0267 34 H34 -2.9638 1.8832 1.1426 H 1 <1> 0.0290 35 H35 -2.7164 3.0288 -0.2254 H 1 <1> 0.0290 36 H36 -5.4453 1.8716 -2.0923 H 1 <1> 0.2098 37 H37 -6.4206 2.5240 0.0086 H 1 <1> 0.0254 38 H38 -5.3259 2.5053 1.4261 H 1 <1> 0.0254 39 H39 -5.1210 3.7494 0.1396 H 1 <1> 0.0254 40 H40 4.4679 -1.2619 4.0790 H 1 <1> 0.0537 41 H41 2.8063 -1.3067 3.3847 H 1 <1> 0.0537 42 H42 3.5312 -3.0145 1.7441 H 1 <1> 0.0283 43 H43 5.2004 -2.9613 2.4192 H 1 <1> 0.0283 44 H44 3.9171 -4.8605 3.3384 H 1 <1> 0.0230 45 H45 4.3307 -3.6868 4.6264 H 1 <1> 0.0230 46 H46 2.6615 -3.7400 3.9513 H 1 <1> 0.0230 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 4 1 11 9 10 1 12 8 11 2 13 7 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 23 1 19 16 17 1 20 16 18 1 21 6 19 2 22 1 20 1 23 20 21 1 24 21 22 1 25 2 24 1 26 10 25 1 27 10 26 1 28 10 27 1 29 12 28 1 30 12 29 1 31 13 30 1 32 13 31 1 33 14 32 1 34 14 33 1 35 15 34 1 36 15 35 1 37 17 36 1 38 18 37 1 39 18 38 1 40 18 39 1 41 20 40 1 42 20 41 1 43 21 42 1 44 21 43 1 45 22 44 1 46 22 45 1 47 22 46 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 36 40 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:49 2004 @MOLECULE 36 40 1 60 64 1 0 0 SMALL GASTEIGER @ATOM 1 F1 0.2244 -3.2388 3.5814 F 1 <1> -0.2304 2 C2 1.2972 -2.7818 2.9012 C.ar 1 <1> 0.1339 3 C3 1.1761 -1.6571 2.0763 C.ar 1 <1> 0.1026 4 C4 2.2887 -1.1832 1.3710 C.ar 1 <1> 0.1126 5 C5 3.5224 -1.8339 1.4905 C.ar 1 <1> 0.1037 6 C6 3.6436 -2.9586 2.3154 C.ar 1 <1> 0.0597 7 C7 2.5310 -3.4325 3.0208 C.ar 1 <1> -0.0134 8 C8 4.9702 -3.6086 2.4059 C.2 1 <1> 0.1754 9 C9 6.0821 -3.0290 1.6197 C.2 1 <1> 0.0633 10 C10 5.8634 -1.9482 0.8584 C.2 1 <1> 0.0359 11 N11 4.6442 -1.3513 0.7757 N.pl3 1 <1> -0.2481 12 C12 4.5016 -0.2132 -0.0529 C.ar 1 <1> 0.0894 13 C13 3.2581 0.4214 -0.1571 C.ar 1 <1> 0.0858 14 C14 3.1134 1.5477 -0.9760 C.ar 1 <1> -0.0352 15 C15 4.2123 2.0393 -1.6907 C.ar 1 <1> -0.0601 16 C16 5.4558 1.4047 -1.5865 C.ar 1 <1> -0.0596 17 C17 5.6005 0.2784 -0.7676 C.ar 1 <1> -0.0309 18 O18 2.1615 -0.0636 0.5519 O.3 1 <1> -0.3357 19 C19 7.4289 -3.6402 1.6741 C.2 1 <1> 0.0830 20 O20 7.6167 -4.6441 2.3413 O.co2 1 <1> -0.5387 21 O21 8.4270 -3.0990 1.0007 O.co2 1 <1> -0.5387 22 O22 5.1432 -4.6002 3.1128 O.2 1 <1> -0.3395 23 N23 -0.0710 -0.9994 1.9555 N.pl3 1 <1> -0.3093 24 C24 -0.5433 0.1345 2.7631 C.3 1 <1> 0.0265 25 C25 -1.8338 0.6895 2.1320 C.3 1 <1> -0.0092 26 C26 -2.4039 -0.5292 1.3828 C.3 1 <1> 0.0586 27 C27 -1.1397 -1.3204 0.9987 C.3 1 <1> 0.0468 28 N28 -3.1872 -0.1345 0.2032 N.am 1 <1> -0.2899 29 C29 -4.4704 -0.4725 0.1135 C.2 1 <1> 0.2418 30 O30 -5.0125 -1.0792 1.0359 O.2 1 <1> -0.3324 31 C31 -5.2618 -0.1114 -1.1208 C.3 1 <1> 0.0541 32 N32 -4.7080 -0.8211 -2.2829 N.4 1 <1> 0.2283 33 C33 -6.7224 -0.5156 -0.9257 C.3 1 <1> -0.0001 34 C34 -7.5524 -0.0109 -2.1051 C.3 1 <1> -0.0502 35 C35 -9.0350 -0.0797 -1.7502 C.3 1 <1> -0.0651 36 H36 -5.2018 0.9619 -1.2889 H 1 <1> 0.0966 37 H37 2.6249 -4.3033 3.6596 H 1 <1> 0.0643 38 H38 6.6913 -1.5331 0.2856 H 1 <1> 0.0790 39 H39 2.1506 2.0391 -1.0567 H 1 <1> 0.0637 40 H40 4.1003 2.9113 -2.3248 H 1 <1> 0.0616 41 H41 6.3066 1.7854 -2.1399 H 1 <1> 0.0616 42 H42 6.5633 -0.2130 -0.6869 H 1 <1> 0.0642 43 H43 -0.7597 -0.1987 3.7888 H 1 <1> 0.0510 44 H44 0.2185 0.9278 2.7793 H 1 <1> 0.0510 45 H45 -2.5407 1.0339 2.9011 H 1 <1> 0.0307 46 H46 -1.6172 1.5070 1.4287 H 1 <1> 0.0307 47 H47 -3.0557 -1.1244 2.0392 H 1 <1> 0.0570 48 H48 -1.3452 -2.4002 1.0390 H 1 <1> 0.0532 49 H49 -0.8125 -1.0384 -0.0129 H 1 <1> 0.0532 50 H50 -2.7553 0.3881 -0.5318 H 1 <1> 0.1792 51 H51 -5.2411 -0.5751 -3.1023 H 1 <1> 0.2003 52 H52 -3.7468 -0.5523 -2.4238 H 1 <1> 0.2003 53 H53 -4.7687 -1.8168 -2.1386 H 1 <1> 0.2003 54 H54 -6.8028 -1.6115 -0.8769 H 1 <1> 0.0326 55 H55 -7.1124 -0.0693 0.0009 H 1 <1> 0.0326 56 H56 -7.2877 1.0333 -2.3278 H 1 <1> 0.0265 57 H57 -7.3680 -0.6409 -2.9877 H 1 <1> 0.0265 58 H58 -9.6249 0.2851 -2.6040 H 1 <1> 0.0230 59 H59 -9.3214 -1.1198 -1.5353 H 1 <1> 0.0230 60 H60 -9.2411 0.5544 -0.8754 H 1 <1> 0.0230 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 5 1 13 11 12 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 12 ar 20 13 18 1 21 18 4 1 22 9 19 1 23 19 20 1 24 19 21 1 25 8 22 2 26 3 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 23 1 32 26 28 1 33 28 29 1 34 29 30 2 35 29 31 1 36 31 36 1 37 31 32 1 38 31 33 1 39 33 34 1 40 34 35 1 41 7 37 1 42 10 38 1 43 14 39 1 44 15 40 1 45 16 41 1 46 17 42 1 47 24 43 1 48 24 44 1 49 25 45 1 50 25 46 1 51 26 47 1 52 27 48 1 53 27 49 1 54 28 50 1 55 32 51 1 56 32 52 1 57 32 53 1 58 33 54 1 59 33 55 1 60 34 56 1 61 34 57 1 62 35 58 1 63 35 59 1 64 35 60 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 15 16 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:49 2004 @MOLECULE 15 16 1 31 32 1 0 0 SMALL GASTEIGER @ATOM 1 N1 2.7321 0.4665 -0.2567 N.4 1 <1> 0.2367 2 C2 1.8799 1.0529 0.7877 C.3 1 <1> 0.0005 3 C3 2.5618 2.3907 1.1295 C.3 1 <1> -0.0030 4 C4 4.0502 2.1796 0.7953 C.3 1 <1> -0.0074 5 C5 4.1074 0.7789 0.1580 C.3 1 <1> -0.0316 6 C6 0.4461 1.2565 0.3002 C.3 1 <1> 0.0866 7 O7 -0.2726 0.0248 0.4054 O.3 1 <1> -0.3483 8 C8 -1.6251 0.0488 0.1885 C.ar 1 <1> 0.0943 9 C9 -2.5073 0.3353 1.2372 C.ar 1 <1> 0.0492 10 N10 -3.8304 0.3591 1.0266 N.ar 1 <1> -0.2793 11 C11 -4.3567 0.1129 -0.1808 C.ar 1 <1> 0.0226 12 C12 -3.5315 -0.1804 -1.2731 C.ar 1 <1> -0.0272 13 C13 -2.1446 -0.2128 -1.0850 C.ar 1 <1> -0.0168 14 C14 2.5263 -0.9859 -0.3527 C.3 1 <1> -0.0428 15 H15 1.8053 0.4045 1.6582 H 1 <1> 0.0871 16 H16 2.5285 0.8759 -1.1550 H 1 <1> 0.2034 17 H17 2.1517 3.2075 0.5175 H 1 <1> 0.0322 18 H18 2.4466 2.6279 2.1974 H 1 <1> 0.0322 19 H19 4.4051 2.9356 0.0795 H 1 <1> 0.0319 20 H20 4.6669 2.2064 1.7057 H 1 <1> 0.0319 21 H21 4.7696 0.7786 -0.7203 H 1 <1> 0.0814 22 H22 4.4536 0.0335 0.8890 H 1 <1> 0.0814 23 H23 -0.0545 2.0148 0.9201 H 1 <1> 0.0584 24 H24 0.4518 1.5765 -0.7522 H 1 <1> 0.0584 25 H25 -2.1168 0.5395 2.2276 H 1 <1> 0.0972 26 H26 -5.4322 0.1411 -0.3132 H 1 <1> 0.0949 27 H27 -3.9596 -0.3792 -2.2489 H 1 <1> 0.0727 28 H28 -1.4825 -0.4372 -1.9134 H 1 <1> 0.0701 29 H29 1.4895 -1.1809 -0.6643 H 1 <1> 0.0778 30 H30 3.2112 -1.4132 -1.0998 H 1 <1> 0.0778 31 H31 2.7000 -1.4549 0.6270 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 15 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 1 1 7 2 6 1 8 6 7 1 9 7 8 1 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 8 ar 16 1 14 1 17 1 16 1 18 3 17 1 19 3 18 1 20 4 19 1 21 4 20 1 22 5 21 1 23 5 22 1 24 6 23 1 25 6 24 1 26 9 25 1 27 11 26 1 28 12 27 1 29 13 28 1 30 14 29 1 31 14 30 1 32 14 31 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 15 14 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:49 2004 @MOLECULE 15 14 1 28 27 1 0 0 SMALL GASTEIGER @ATOM 1 N1 4.8500 -0.0920 -0.1563 N.pl3 1 <1> 0.1780 2 O2 5.7454 0.1457 -0.9455 O.2 1 <1> -0.1364 3 O3 5.0034 0.1452 1.0275 O.2 1 <1> -0.1364 4 N4 3.6005 -0.6578 -0.6263 N.2 1 <1> -0.0859 5 C5 2.4561 -0.2523 -0.1083 C.2 1 <1> 0.1881 6 N6 1.2841 -0.7830 -0.5492 N.pl3 1 <1> -0.3124 7 C7 0.0180 -0.4069 0.0963 C.3 1 <1> 0.0382 8 C8 -1.1291 -1.0891 -0.6100 C.2 1 <1> -0.0625 9 C9 -2.3918 -0.7391 -0.3295 C.2 1 <1> -0.0365 10 C10 -2.6676 0.3374 0.6929 C.3 1 <1> 0.0181 11 N11 -2.6376 -0.2480 2.0410 N.4 1 <1> 0.2253 12 C12 -4.0446 0.9464 0.4325 C.3 1 <1> 0.0905 13 O13 -4.2894 1.9923 1.3764 O.3 1 <1> -0.3891 14 N14 2.4490 0.6962 0.8663 N.pl3 1 <1> -0.3294 15 H15 -1.9080 1.1126 0.6172 H 1 <1> 0.0920 16 H16 1.2836 -1.4484 -1.3354 H 1 <1> 0.1676 17 H17 0.0273 -0.7248 1.1493 H 1 <1> 0.0544 18 H18 -0.1231 0.6822 0.0345 H 1 <1> 0.0544 19 H19 -0.9302 -1.8655 -1.3473 H 1 <1> 0.0589 20 H20 -3.2191 -1.2310 -0.8389 H 1 <1> 0.0626 21 H21 -2.8224 0.4761 2.7174 H 1 <1> 0.2001 22 H22 -3.3454 -0.9611 2.1219 H 1 <1> 0.2001 23 H23 -1.7287 -0.6436 2.2238 H 1 <1> 0.2001 24 H24 -4.0802 1.3678 -0.5829 H 1 <1> 0.0617 25 H25 -4.8210 0.1755 0.5461 H 1 <1> 0.0617 26 H26 -5.1465 2.3660 1.2086 H 1 <1> 0.2097 27 H27 3.3366 1.0981 1.2002 H 1 <1> 0.1637 28 H28 1.5560 1.0126 1.2705 H 1 <1> 0.1637 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 2 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 2 9 9 10 1 10 10 15 1 11 10 11 1 12 10 12 1 13 12 13 1 14 5 14 1 15 6 16 1 16 7 17 1 17 7 18 1 18 8 19 1 19 9 20 1 20 11 21 1 21 11 22 1 22 11 23 1 23 12 24 1 24 12 25 1 25 13 26 1 26 14 27 1 27 14 28 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 128 135 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:49 2004 @MOLECULE 128 135 1 233 240 1 0 0 SMALL GASTEIGER @ATOM 1 C1 -10.3722 7.2803 -3.1627 C.3 1 <1> -0.0397 2 C2 -9.3899 6.6040 -1.8958 C.ar 1 <1> -0.0504 3 C3 -9.9824 5.8420 -0.8817 C.ar 1 <1> -0.0586 4 C4 -9.1920 5.2978 0.1377 C.ar 1 <1> -0.0582 5 C5 -7.8091 5.5155 0.1430 C.ar 1 <1> -0.0446 6 C6 -7.2165 6.2775 -0.8711 C.ar 1 <1> -0.0582 7 C7 -8.0069 6.8217 -1.8904 C.ar 1 <1> -0.0586 8 C8 -6.9566 4.9286 1.2425 C.3 1 <1> 0.0047 9 C9 -6.4782 3.5377 0.8285 C.3 1 <1> 0.1188 10 N10 -7.6409 2.6694 0.5935 N.am 1 <1> -0.2846 11 C11 -7.8299 2.1205 -0.6031 C.2 1 <1> 0.2192 12 O12 -7.0319 2.3394 -1.5131 O.2 1 <1> -0.3360 13 C13 -9.0242 1.2286 -0.8445 C.3 1 <1> 0.1188 14 N14 -10.2596 1.9879 -0.6029 N.am 1 <1> -0.2848 15 C15 -11.1151 1.5857 0.3326 C.2 1 <1> 0.2157 16 O16 -10.8726 0.5785 0.9957 O.2 1 <1> -0.3363 17 C17 -12.3840 2.3657 0.5808 C.3 1 <1> 0.1039 18 N18 -13.1528 1.7216 1.6555 N.am 1 <1> -0.2874 19 C19 -14.3143 2.2396 2.0447 C.2 1 <1> 0.2227 20 O20 -14.7452 3.2577 1.5054 O.2 1 <1> -0.3357 21 C21 -15.1040 1.5780 3.1487 C.3 1 <1> 0.1354 22 O22 -15.3245 2.5084 4.2121 O.3 1 <1> -0.3660 23 C23 -16.4736 2.0901 4.9534 C.3 1 <1> 0.0489 24 C24 -17.3358 1.3275 3.9303 C.3 1 <1> -0.0265 25 C25 -16.5086 1.2082 2.6369 C.3 1 <1> -0.0147 26 C26 -9.0056 0.7326 -2.2896 C.3 1 <1> 0.0048 27 C27 -10.1999 -0.1593 -2.5310 C.ar 1 <1> -0.0440 28 C28 -11.4052 0.3917 -2.9824 C.ar 1 <1> -0.0508 29 C29 -12.5125 -0.4352 -3.2062 C.ar 1 <1> -0.0176 30 C30 -12.4146 -1.8132 -2.9786 C.ar 1 <1> -0.0179 31 C31 -11.2093 -2.3641 -2.5273 C.ar 1 <1> -0.0538 32 C32 -10.1020 -1.5372 -2.3034 C.ar 1 <1> -0.0579 33 C33 -13.5219 -2.6401 -3.2024 C.ar 1 <1> -0.0540 34 C34 -14.7272 -2.0891 -3.6538 C.ar 1 <1> -0.0612 35 C35 -14.8251 -0.7112 -3.8814 C.ar 1 <1> -0.0612 36 C36 -13.7178 0.1158 -3.6576 C.ar 1 <1> -0.0540 37 C37 -5.6257 2.9507 1.9280 C.2 1 <1> 0.2192 38 O38 -5.4196 3.5937 2.9561 O.2 1 <1> -0.3360 39 N39 -5.0977 1.7384 1.7847 N.am 1 <1> -0.2845 40 C40 -4.2678 1.1670 2.8551 C.3 1 <1> 0.1195 41 C41 -4.9012 -0.1315 3.3525 C.3 1 <1> 0.0096 42 C42 -6.2841 0.1555 3.8867 C.ar 1 <1> -0.0195 43 C43 -6.4703 0.4843 5.2347 C.ar 1 <1> 0.0184 44 N44 -7.6969 0.7392 5.7103 N.ar 1 <1> -0.2894 45 C45 -8.7817 0.6905 4.9251 C.ar 1 <1> 0.0152 46 C46 -8.6666 0.3681 3.5676 C.ar 1 <1> -0.0363 47 C47 -7.3982 0.0965 3.0409 C.ar 1 <1> -0.0476 48 C48 -2.8849 0.8801 2.3209 C.2 1 <1> 0.2193 49 O49 -2.4451 -0.2685 2.3379 O.2 1 <1> -0.3360 50 N50 -2.1424 1.8692 1.8320 N.am 1 <1> -0.2829 51 C51 -0.7961 1.5899 1.3120 C.3 1 <1> 0.1382 52 C52 -0.7258 1.9903 -0.1610 C.3 1 <1> 0.0764 53 O53 -1.6416 1.1926 -0.9160 O.3 1 <1> -0.3921 54 C54 0.2214 2.3818 2.0979 C.2 1 <1> 0.2235 55 O55 0.2692 3.6056 1.9846 O.2 1 <1> -0.3357 56 N56 1.0660 1.7559 2.9127 N.am 1 <1> -0.2734 57 C57 2.5048 2.0499 2.8469 C.3 1 <1> 0.1217 58 C58 2.9782 2.5820 4.1988 C.3 1 <1> 0.0072 59 C59 4.1682 3.4888 3.9941 C.ar 1 <1> -0.0375 60 C60 5.3336 2.9908 3.3991 C.ar 1 <1> -0.0494 61 C61 6.4368 3.8315 3.2093 C.ar 1 <1> -0.0282 62 C62 6.3747 5.1702 3.6145 C.ar 1 <1> 0.0649 63 C63 5.2094 5.6681 4.2094 C.ar 1 <1> -0.0282 64 C64 4.1061 4.8274 4.3992 C.ar 1 <1> -0.0494 65 O65 7.4544 5.9929 3.4288 O.3 1 <1> -0.3750 66 C66 3.2616 0.7875 2.5098 C.2 1 <1> 0.2195 67 O67 3.4901 -0.0450 3.3859 O.2 1 <1> -0.3360 68 N68 3.6811 0.5759 1.2656 N.am 1 <1> -0.2849 69 C69 4.4179 -0.6531 0.9374 C.3 1 <1> 0.1149 70 C70 3.6516 -1.4376 -0.1266 C.3 1 <1> -0.0205 71 C71 2.2669 -1.8012 0.4074 C.3 1 <1> -0.0486 72 C72 1.5005 -2.5857 -0.6565 C.3 1 <1> -0.0332 73 C73 0.1158 -2.9492 -0.1226 C.3 1 <1> 0.0262 74 N74 -0.6215 -3.7040 -1.1462 N.am 1 <1> -0.2956 75 C75 -1.8579 -4.1270 -0.8987 C.2 1 <1> 0.2283 76 O76 -2.3845 -3.8867 0.1866 O.2 1 <1> -0.3337 77 C77 -2.6001 -4.8869 -1.9293 C.ar 1 <1> 0.0639 78 C78 -2.0102 -5.1659 -3.1679 C.ar 1 <1> 0.0293 79 N79 -2.6810 -5.8538 -4.1019 N.ar 1 <1> -0.2879 80 C80 -3.9279 -6.2972 -3.8915 C.ar 1 <1> 0.0161 81 C81 -4.5767 -6.0529 -2.6752 C.ar 1 <1> -0.0349 82 C82 -3.9021 -5.3368 -1.6792 C.ar 1 <1> -0.0367 83 C83 5.7864 -0.2938 0.4097 C.2 1 <1> 0.2189 84 O84 6.1051 0.8871 0.2804 O.2 1 <1> -0.3360 85 N85 6.6470 -1.2543 0.0848 N.am 1 <1> -0.2849 86 C86 7.9773 -0.9046 -0.4339 C.3 1 <1> 0.1151 87 C87 9.0434 -1.6934 0.3251 C.3 1 <1> -0.0182 88 C88 9.1175 -1.1927 1.7668 C.3 1 <1> -0.0441 89 C89 10.4502 -1.6096 2.3822 C.3 1 <1> -0.0626 90 C90 7.9728 -1.7973 2.5747 C.3 1 <1> -0.0626 91 C91 8.0501 -1.2451 -1.9032 C.2 1 <1> 0.2189 92 O92 7.1062 -1.8130 -2.4504 O.2 1 <1> -0.3360 93 N93 9.1348 -0.9308 -2.6057 N.am 1 <1> -0.2849 94 C94 9.2155 -1.2836 -4.0305 C.3 1 <1> 0.1151 95 C95 9.4308 -0.0169 -4.8575 C.3 1 <1> -0.0204 96 C96 8.3823 1.0262 -4.4736 C.3 1 <1> -0.0456 97 C97 8.5519 2.2656 -5.3511 C.3 1 <1> -0.0125 98 C98 7.5308 3.3250 -4.9390 C.3 1 <1> -0.0334 99 N99 7.6734 4.5054 -5.8034 N.4 1 <1> 0.2288 100 C100 6.4336 5.2942 -5.7641 C.3 1 <1> -0.0284 101 C101 6.5817 6.5197 -6.6614 C.3 1 <1> -0.0219 102 C102 6.1613 5.7429 -4.3312 C.3 1 <1> -0.0219 103 C103 10.3712 -2.2304 -4.2498 C.2 1 <1> 0.2214 104 O104 11.2321 -2.3617 -3.3812 O.2 1 <1> -0.3358 105 N105 10.4583 -2.9223 -5.3824 N.am 1 <1> -0.2708 106 C106 11.4920 -3.9091 -5.7269 C.3 1 <1> 0.1177 107 C107 11.3535 -4.2730 -7.2169 C.3 1 <1> -0.0185 108 C108 9.8678 -3.9883 -7.5053 C.3 1 <1> -0.0304 109 C109 9.5391 -2.8453 -6.5270 C.3 1 <1> 0.0302 110 C110 12.8632 -3.3359 -5.4600 C.2 1 <1> 0.2191 111 O111 13.2090 -2.2889 -6.0052 O.2 1 <1> -0.3360 112 N112 13.6972 -3.9632 -4.6354 N.am 1 <1> -0.2852 113 C113 15.0010 -3.3652 -4.3136 C.3 1 <1> 0.1119 114 C114 14.7911 -2.1116 -3.4691 C.3 1 <1> -0.0326 115 C115 15.8336 -4.3595 -3.5402 C.2 1 <1> 0.2155 116 O116 15.4104 -4.8261 -2.4837 O.2 1 <1> -0.3363 117 N117 17.0246 -4.7308 -4.0013 N.am 1 <1> -0.3113 118 C118 0.5607 0.7701 3.8791 C.3 1 <1> 0.0188 119 H119 -5.8913 3.6129 -0.0845 H 1 <1> 0.0667 120 H120 -8.9837 0.3773 -0.1683 H 1 <1> 0.0667 121 H121 -4.1989 1.8754 3.6780 H 1 <1> 0.0668 122 H122 -0.5829 0.5275 1.4096 H 1 <1> 0.0687 123 H123 2.6873 2.7983 2.0786 H 1 <1> 0.0670 124 H124 4.5229 -1.2629 1.8323 H 1 <1> 0.0664 125 H125 8.1503 0.1611 -0.2995 H 1 <1> 0.0664 126 H126 8.2893 -1.7646 -4.3380 H 1 <1> 0.0664 127 H127 11.3756 -4.8001 -5.1135 H 1 <1> 0.0666 128 H128 15.5156 -3.1000 -5.2347 H 1 <1> 0.0661 129 H129 -11.4217 6.9993 -2.9908 H 1 <1> 0.0278 130 H130 -10.2895 8.3771 -3.1565 H 1 <1> 0.0278 131 H131 -10.0509 6.8855 -4.1378 H 1 <1> 0.0278 132 H132 -11.0532 5.6734 -0.8858 H 1 <1> 0.0620 133 H133 -9.6508 4.7079 0.9229 H 1 <1> 0.0620 134 H134 -6.1457 6.4461 -0.8670 H 1 <1> 0.0620 135 H135 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-2.7294 -3.8271 H 1 <1> 0.0618 157 H157 -15.7583 -0.2846 -4.2309 H 1 <1> 0.0618 158 H158 -13.7937 1.1827 -3.8338 H 1 <1> 0.0624 159 H159 -5.2653 1.2156 0.9488 H 1 <1> 0.1797 160 H160 -4.9819 -0.8490 2.5226 H 1 <1> 0.0349 161 H161 -4.2893 -0.5595 4.1602 H 1 <1> 0.0349 162 H162 -5.6152 0.5331 5.8992 H 1 <1> 0.0913 163 H163 -9.7581 0.9029 5.3452 H 1 <1> 0.0910 164 H164 -9.5456 0.3294 2.9344 H 1 <1> 0.0687 165 H165 -7.2804 -0.1558 1.9933 H 1 <1> 0.0641 166 H166 -2.5000 2.8030 1.8181 H 1 <1> 0.1797 167 H167 -1.0001 3.0496 -0.2731 H 1 <1> 0.0586 168 H168 0.2915 1.8237 -0.5447 H 1 <1> 0.0586 169 H169 -1.5925 1.4468 -1.8300 H 1 <1> 0.2095 170 H170 2.1711 3.1563 4.6770 H 1 <1> 0.0347 171 H171 3.2764 1.7439 4.8459 H 1 <1> 0.0347 172 H172 5.3817 1.9543 3.0854 H 1 <1> 0.0659 173 H173 7.3391 3.4460 2.7486 H 1 <1> 0.0678 174 H174 5.1613 6.7046 4.5231 H 1 <1> 0.0678 175 H175 3.2038 5.2130 4.8598 H 1 <1> 0.0659 176 H176 8.1528 5.4983 3.0164 H 1 <1> 0.1944 177 H177 3.4953 1.2528 0.5534 H 1 <1> 0.1797 178 H178 3.5342 -0.8227 -1.0311 H 1 <1> 0.0293 179 H179 4.1936 -2.3633 -0.3701 H 1 <1> 0.0293 180 H180 2.3664 -2.4256 1.3075 H 1 <1> 0.0267 181 H181 1.7070 -0.8851 0.6465 H 1 <1> 0.0267 182 H182 1.3831 -1.9709 -1.5610 H 1 <1> 0.0284 183 H183 2.0424 -3.5114 -0.9000 H 1 <1> 0.0284 184 H184 0.2152 -3.5736 0.7775 H 1 <1> 0.0514 185 H185 -0.4441 -2.0331 0.1164 H 1 <1> 0.0514 186 H186 -0.1934 -3.8994 -2.0286 H 1 <1> 0.1786 187 H187 -1.0026 -4.8227 -3.3730 H 1 <1> 0.0924 188 H188 -4.4393 -6.8506 -4.6708 H 1 <1> 0.0915 189 H189 -5.5854 -6.4125 -2.5073 H 1 <1> 0.0692 190 H190 -4.3809 -5.1336 -0.7281 H 1 <1> 0.0652 191 H191 6.3892 -2.2144 0.1933 H 1 <1> 0.1797 192 H192 8.7823 -2.7619 0.3323 H 1 <1> 0.0296 193 H193 10.0239 -1.5501 -0.1523 H 1 <1> 0.0296 194 H194 9.0234 -0.0970 1.7868 H 1 <1> 0.0296 195 H195 10.4953 -1.2455 3.4192 H 1 <1> 0.0232 196 H196 10.5360 -2.7062 2.3836 H 1 <1> 0.0232 197 H197 11.2810 -1.1692 1.8115 H 1 <1> 0.0232 198 H198 7.0166 -1.4921 2.1247 H 1 <1> 0.0232 199 H199 8.0417 -2.8950 2.5593 H 1 <1> 0.0232 200 H200 8.0127 -1.4335 3.6120 H 1 <1> 0.0232 201 H201 9.8955 -0.4545 -2.1647 H 1 <1> 0.1797 202 H202 10.4314 0.3937 -4.6573 H 1 <1> 0.0293 203 H203 9.3276 -0.2482 -5.9279 H 1 <1> 0.0293 204 H204 7.3736 0.6157 -4.6284 H 1 <1> 0.0268 205 H205 8.5120 1.3153 -3.4203 H 1 <1> 0.0268 206 H206 9.5637 2.6776 -5.2232 H 1 <1> 0.0317 207 H207 8.3851 2.0016 -6.4058 H 1 <1> 0.0317 208 H208 6.5124 2.9242 -5.0490 H 1 <1> 0.0814 209 H209 7.7051 3.6250 -3.8952 H 1 <1> 0.0814 210 H210 8.4352 5.0786 -5.4762 H 1 <1> 0.2016 211 H211 7.8452 4.2148 -6.7532 H 1 <1> 0.2016 212 H212 5.5888 4.6794 -6.1080 H 1 <1> 0.0845 213 H213 5.6503 7.1039 -6.6263 H 1 <1> 0.0284 214 H214 7.4118 7.1473 -6.3052 H 1 <1> 0.0284 215 H215 6.7680 6.2048 -7.6987 H 1 <1> 0.0284 216 H216 5.2326 6.3320 -4.3108 H 1 <1> 0.0284 217 H217 6.0428 4.8649 -3.6793 H 1 <1> 0.0284 218 H218 6.9905 6.3689 -3.9702 H 1 <1> 0.0284 219 H219 11.9961 -3.6397 -7.8461 H 1 <1> 0.0294 220 H220 11.5837 -5.3339 -7.3940 H 1 <1> 0.0294 221 H221 9.7162 -3.6612 -8.5445 H 1 <1> 0.0285 222 H222 9.2422 -4.8680 -7.2939 H 1 <1> 0.0285 223 H223 9.6684 -1.8739 -7.0266 H 1 <1> 0.0517 224 H224 8.5054 -2.9461 -6.1647 H 1 <1> 0.0517 225 H225 13.4373 -4.8416 -4.2343 H 1 <1> 0.1797 226 H226 15.7708 -1.6707 -3.2329 H 1 <1> 0.0258 227 H227 14.1937 -1.3775 -4.0295 H 1 <1> 0.0258 228 H228 14.2803 -2.3727 -2.5306 H 1 <1> 0.0258 229 H229 17.5760 -5.3893 -3.4891 H 1 <1> 0.1751 230 H230 17.3687 -4.3515 -4.8602 H 1 <1> 0.1751 231 H231 -0.5315 0.6924 3.7736 H 1 <1> 0.0481 232 H232 1.0105 -0.2140 3.6811 H 1 <1> 0.0481 233 H233 0.7995 1.0924 4.9033 H 1 <1> 0.0481 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 8 9 1 10 9 119 1 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 13 120 1 16 13 14 1 17 14 15 1 18 15 16 2 19 15 17 1 20 17 18 1 21 18 19 1 22 19 20 2 23 19 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 21 1 29 13 26 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 31 32 ar 36 32 27 ar 37 30 33 ar 38 33 34 ar 39 34 35 ar 40 35 36 ar 41 36 29 ar 42 9 37 1 43 37 38 2 44 37 39 1 45 39 40 1 46 40 121 1 47 40 41 1 48 41 42 1 49 42 43 ar 50 43 44 ar 51 44 45 ar 52 45 46 ar 53 46 47 ar 54 47 42 ar 55 40 48 1 56 48 49 2 57 48 50 1 58 50 51 1 59 51 122 1 60 51 52 1 61 52 53 1 62 51 54 1 63 54 55 2 64 54 56 1 65 56 57 1 66 57 123 1 67 57 58 1 68 58 59 1 69 59 60 ar 70 60 61 ar 71 61 62 ar 72 62 63 ar 73 63 64 ar 74 64 59 ar 75 62 65 1 76 57 66 1 77 66 67 2 78 66 68 1 79 68 69 1 80 69 124 1 81 69 70 1 82 70 71 1 83 71 72 1 84 72 73 1 85 73 74 1 86 74 75 1 87 75 76 2 88 75 77 1 89 77 78 ar 90 78 79 ar 91 79 80 ar 92 80 81 ar 93 81 82 ar 94 82 77 ar 95 69 83 1 96 83 84 2 97 83 85 1 98 85 86 1 99 86 125 1 100 86 87 1 101 87 88 1 102 88 89 1 103 88 90 1 104 86 91 1 105 91 92 2 106 91 93 1 107 93 94 1 108 94 126 1 109 94 95 1 110 95 96 1 111 96 97 1 112 97 98 1 113 98 99 1 114 99 100 1 115 100 101 1 116 100 102 1 117 94 103 1 118 103 104 2 119 103 105 1 120 105 106 1 121 106 127 1 122 106 107 1 123 107 108 1 124 108 109 1 125 109 105 1 126 106 110 1 127 110 111 2 128 110 112 1 129 112 113 1 130 113 128 1 131 113 114 1 132 113 115 1 133 115 116 2 134 115 117 1 135 56 118 1 136 1 129 1 137 1 130 1 138 1 131 1 139 3 132 1 140 4 133 1 141 6 134 1 142 7 135 1 143 8 136 1 144 8 137 1 145 10 138 1 146 14 139 1 147 17 140 1 148 17 141 1 149 18 142 1 150 21 143 1 151 23 144 1 152 23 145 1 153 24 146 1 154 24 147 1 155 25 148 1 156 25 149 1 157 26 150 1 158 26 151 1 159 28 152 1 160 31 153 1 161 32 154 1 162 33 155 1 163 34 156 1 164 35 157 1 165 36 158 1 166 39 159 1 167 41 160 1 168 41 161 1 169 43 162 1 170 45 163 1 171 46 164 1 172 47 165 1 173 50 166 1 174 52 167 1 175 52 168 1 176 53 169 1 177 58 170 1 178 58 171 1 179 60 172 1 180 61 173 1 181 63 174 1 182 64 175 1 183 65 176 1 184 68 177 1 185 70 178 1 186 70 179 1 187 71 180 1 188 71 181 1 189 72 182 1 190 72 183 1 191 73 184 1 192 73 185 1 193 74 186 1 194 78 187 1 195 80 188 1 196 81 189 1 197 82 190 1 198 85 191 1 199 87 192 1 200 87 193 1 201 88 194 1 202 89 195 1 203 89 196 1 204 89 197 1 205 90 198 1 206 90 199 1 207 90 200 1 208 93 201 1 209 95 202 1 210 95 203 1 211 96 204 1 212 96 205 1 213 97 206 1 214 97 207 1 215 98 208 1 216 98 209 1 217 99 210 1 218 99 211 1 219 100 212 1 220 101 213 1 221 101 214 1 222 101 215 1 223 102 216 1 224 102 217 1 225 102 218 1 226 107 219 1 227 107 220 1 228 108 221 1 229 108 222 1 230 109 223 1 231 109 224 1 232 112 225 1 233 114 226 1 234 114 227 1 235 114 228 1 236 117 229 1 237 117 230 1 238 118 231 1 239 118 232 1 240 118 233 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 37 41 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:49 2004 @MOLECULE 37 41 1 62 66 1 0 0 SMALL GASTEIGER @ATOM 1 F1 0.3749 -3.3020 -2.7558 F 1 <1> -0.2332 2 C2 1.4455 -2.5786 -2.3647 C.ar 1 <1> 0.1489 3 C3 1.3256 -1.6643 -1.3113 C.ar 1 <1> 0.0953 4 C4 2.4359 -0.9141 -0.9057 C.ar 1 <1> 0.1034 5 C5 3.6661 -1.0783 -1.5536 C.ar 1 <1> 0.0965 6 C6 3.7860 -1.9926 -2.6070 C.ar 1 <1> 0.0751 7 C7 2.6757 -2.7427 -3.0126 C.ar 1 <1> 0.0794 8 N8 2.7958 -3.6583 -4.0675 N.pl3 1 <1> -0.3438 9 C9 5.1084 -2.1275 -3.2577 C.2 1 <1> 0.1736 10 C10 6.2189 -1.2886 -2.7543 C.2 1 <1> 0.0622 11 C11 6.0019 -0.4419 -1.7386 C.2 1 <1> 0.0347 12 N12 4.7864 -0.3185 -1.1412 N.pl3 1 <1> -0.2515 13 C13 4.6473 0.6010 -0.0747 C.ar 1 <1> 0.0884 14 C14 3.4073 0.7482 0.5582 C.ar 1 <1> 0.0846 15 C15 3.2636 1.6564 1.6139 C.ar 1 <1> -0.0354 16 C16 4.3600 2.4174 2.0367 C.ar 1 <1> -0.0601 17 C17 5.6000 2.2702 1.4038 C.ar 1 <1> -0.0597 18 C18 5.7437 1.3620 0.3481 C.ar 1 <1> -0.0311 19 O19 2.3119 -0.0056 0.1429 O.3 1 <1> -0.3397 20 C20 7.5617 -1.3842 -3.3694 C.2 1 <1> 0.0828 21 O21 7.7472 -2.1311 -4.3160 O.co2 1 <1> -0.5387 22 O22 8.5585 -0.6614 -2.8937 O.co2 1 <1> -0.5387 23 O23 5.2794 -2.9131 -4.1886 O.2 1 <1> -0.3407 24 N24 0.0823 -1.4984 -0.6565 N.pl3 1 <1> -0.3126 25 C25 -0.3760 -2.2126 0.5438 C.3 1 <1> 0.0256 26 C26 -1.6675 -1.5471 1.0544 C.3 1 <1> -0.0094 27 C27 -2.2518 -0.9055 -0.2179 C.3 1 <1> 0.0585 28 C28 -0.9961 -0.5792 -1.0476 C.3 1 <1> 0.0459 29 N29 -3.0415 0.2971 0.0837 N.am 1 <1> -0.2899 30 C30 -4.3277 0.3492 -0.2509 C.2 1 <1> 0.2418 31 O31 -4.8668 -0.6243 -0.7750 O.2 1 <1> -0.3324 32 C32 -5.1262 1.6034 0.0126 C.3 1 <1> 0.0541 33 N33 -4.5867 2.7066 -0.7954 N.4 1 <1> 0.2283 34 C34 -6.5880 1.3648 -0.3626 C.3 1 <1> -0.0001 35 C35 -7.4240 2.5754 0.0503 C.3 1 <1> -0.0502 36 C36 -8.9039 2.2041 0.0250 C.3 1 <1> -0.0651 37 H37 -5.0599 1.8606 1.0677 H 1 <1> 0.0966 38 H38 3.7009 -3.7790 -4.5441 H 1 <1> 0.1666 39 H39 1.9790 -4.2103 -4.3659 H 1 <1> 0.1666 40 H40 6.8283 0.1692 -1.3787 H 1 <1> 0.0788 41 H41 2.3034 1.7704 2.1039 H 1 <1> 0.0636 42 H42 4.2488 3.1206 2.8541 H 1 <1> 0.0616 43 H43 6.4489 2.8595 1.7312 H 1 <1> 0.0616 44 H44 6.7039 1.2480 -0.1419 H 1 <1> 0.0641 45 H45 -0.5867 -3.2639 0.2983 H 1 <1> 0.0508 46 H46 0.3913 -2.1576 1.3300 H 1 <1> 0.0508 47 H47 -2.3660 -2.2902 1.4665 H 1 <1> 0.0306 48 H48 -1.4508 -0.7770 1.8093 H 1 <1> 0.0306 49 H49 -2.9025 -1.6136 -0.7518 H 1 <1> 0.0570 50 H50 -1.2087 -0.7103 -2.1188 H 1 <1> 0.0530 51 H51 -0.6749 0.4546 -0.8528 H 1 <1> 0.0530 52 H52 -2.6117 1.0760 0.5404 H 1 <1> 0.1792 53 H53 -5.1245 3.5397 -0.6142 H 1 <1> 0.2003 54 H54 -3.6248 2.8764 -0.5467 H 1 <1> 0.2003 55 H55 -4.6534 2.4796 -1.7752 H 1 <1> 0.2003 56 H56 -6.6760 1.2256 -1.4502 H 1 <1> 0.0326 57 H57 -6.9671 0.4750 0.1613 H 1 <1> 0.0326 58 H58 -7.1523 2.8861 1.0699 H 1 <1> 0.0265 59 H59 -7.2528 3.4041 -0.6524 H 1 <1> 0.0265 60 H60 -9.4981 3.0804 0.3232 H 1 <1> 0.0230 61 H61 -9.1974 1.9013 -0.9909 H 1 <1> 0.0230 62 H62 -9.0968 1.3833 0.7314 H 1 <1> 0.0230 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 1 9 6 9 1 10 9 10 1 11 10 11 2 12 11 12 1 13 12 5 1 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 13 ar 21 14 19 1 22 19 4 1 23 10 20 1 24 20 21 1 25 20 22 1 26 9 23 2 27 3 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 24 1 33 27 29 1 34 29 30 1 35 30 31 2 36 30 32 1 37 32 37 1 38 32 33 1 39 32 34 1 40 34 35 1 41 35 36 1 42 8 38 1 43 8 39 1 44 11 40 1 45 15 41 1 46 16 42 1 47 17 43 1 48 18 44 1 49 25 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 28 50 1 55 28 51 1 56 29 52 1 57 33 53 1 58 33 54 1 59 33 55 1 60 34 56 1 61 34 57 1 62 35 58 1 63 35 59 1 64 36 60 1 65 36 61 1 66 36 62 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 13 14 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:50 2004 @MOLECULE 13 14 1 25 26 1 0 0 SMALL GASTEIGER @ATOM 1 N1 2.7327 1.4001 -0.2015 N.4 1 <1> 0.2309 2 C2 2.4691 -0.0433 -0.1122 C.3 1 <1> 0.0037 3 C3 3.6662 -0.1752 0.8476 C.3 1 <1> 0.0323 4 C4 4.0544 1.2540 0.4253 C.3 1 <1> -0.0281 5 C5 1.1174 -0.4085 0.4996 C.3 1 <1> 0.0868 6 O6 0.0741 -0.0910 -0.4254 O.3 1 <1> -0.3483 7 C7 -1.2175 -0.3569 -0.0542 C.ar 1 <1> 0.0943 8 C8 -1.7823 -1.6141 -0.3001 C.ar 1 <1> 0.0492 9 N9 -3.0455 -1.8757 0.0624 N.ar 1 <1> -0.2793 10 C10 -3.8102 -0.9565 0.6674 C.ar 1 <1> 0.0226 11 C11 -3.3078 0.3208 0.9430 C.ar 1 <1> -0.0272 12 C12 -1.9913 0.6247 0.5764 C.ar 1 <1> -0.0168 13 H13 2.5771 -0.5838 -1.0503 H 1 <1> 0.0872 14 H14 2.7805 1.7486 -1.1461 H 1 <1> 0.2017 15 H15 2.0989 1.9651 0.3416 H 1 <1> 0.2017 16 H16 3.4018 -0.2755 1.9106 H 1 <1> 0.0373 17 H17 4.4029 -0.9435 0.5702 H 1 <1> 0.0373 18 H18 4.2272 1.9473 1.2616 H 1 <1> 0.0816 19 H19 4.8909 1.3095 -0.2868 H 1 <1> 0.0816 20 H20 1.0851 -1.4864 0.7164 H 1 <1> 0.0584 21 H21 0.9596 0.1650 1.4248 H 1 <1> 0.0584 22 H22 -1.1929 -2.3822 -0.7877 H 1 <1> 0.0972 23 H23 -4.8280 -1.2044 0.9462 H 1 <1> 0.0949 24 H24 -3.9283 1.0627 1.4325 H 1 <1> 0.0727 25 H25 -1.5770 1.6059 0.7779 H 1 <1> 0.0701 @BOND 1 1 2 1 2 2 13 1 3 2 3 1 4 3 4 1 5 4 1 1 6 2 5 1 7 5 6 1 8 6 7 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 7 ar 15 1 14 1 16 1 15 1 17 3 16 1 18 3 17 1 19 4 18 1 20 4 19 1 21 5 20 1 22 5 21 1 23 8 22 1 24 10 23 1 25 11 24 1 26 12 25 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 23 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:50 2004 @MOLECULE 22 23 1 46 47 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.3727 -2.1131 1.8881 N.4 1 <1> 0.2269 2 C2 0.1719 -1.9125 0.4457 C.3 1 <1> -0.0019 3 C3 0.1630 -0.4162 0.1359 C.3 1 <1> 0.1280 4 O4 -0.7055 -0.1554 -0.9697 O.3 1 <1> -0.3621 5 C5 -0.6807 1.2304 -1.3218 C.3 1 <1> 0.0652 6 C6 0.7029 1.6286 -1.8687 C.3 1 <1> 0.0058 7 C7 1.8349 1.0503 -1.0537 C.ar 1 <1> 0.0031 8 C8 1.5752 0.0679 -0.0906 C.ar 1 <1> 0.0054 9 C9 2.6258 -0.4673 0.6643 C.ar 1 <1> -0.0397 10 C10 3.9360 -0.0201 0.4561 C.ar 1 <1> -0.0190 11 C11 4.1957 0.9623 -0.5070 C.ar 1 <1> 0.0989 12 C12 3.1451 1.4975 -1.2619 C.ar 1 <1> 0.1022 13 O13 3.3992 2.4588 -2.2043 O.3 1 <1> -0.3698 14 O14 5.4778 1.4000 -0.7107 O.3 1 <1> -0.3700 15 C15 -1.7585 1.5235 -2.3645 C.3 1 <1> -0.0213 16 C16 -2.8336 2.4175 -1.7483 C.3 1 <1> -0.0354 17 C17 -3.9996 2.5565 -2.7230 C.3 1 <1> -0.0600 18 C18 -2.2451 3.7955 -1.4594 C.3 1 <1> -0.0600 19 C19 -3.3299 1.7934 -0.4473 C.3 1 <1> -0.0600 20 C20 0.5313 -3.5478 2.1659 C.3 1 <1> -0.0448 21 H21 -0.2421 0.0374 1.0381 H 1 <1> 0.0711 22 H22 -0.9266 1.8389 -0.4539 H 1 <1> 0.0600 23 H23 1.2043 -1.6289 2.1880 H 1 <1> 0.2012 24 H24 -0.4273 -1.7690 2.3957 H 1 <1> 0.2012 25 H25 0.9909 -2.3872 -0.1145 H 1 <1> 0.0844 26 H26 -0.7919 -2.3452 0.1395 H 1 <1> 0.0844 27 H27 0.8012 1.2601 -2.9004 H 1 <1> 0.0349 28 H28 0.7943 2.7246 -1.8516 H 1 <1> 0.0349 29 H29 2.4248 -1.2279 1.4100 H 1 <1> 0.0697 30 H30 4.7494 -0.4345 1.0406 H 1 <1> 0.0716 31 H31 4.3311 2.6432 -2.2145 H 1 <1> 0.1956 32 H32 6.0603 0.9367 -0.1203 H 1 <1> 0.1956 33 H33 -1.3131 2.0439 -3.2252 H 1 <1> 0.0295 34 H34 -2.2238 0.5830 -2.6946 H 1 <1> 0.0295 35 H35 -4.7685 3.2011 -2.2720 H 1 <1> 0.0235 36 H36 -3.6523 3.0155 -3.6603 H 1 <1> 0.0235 37 H37 -4.4364 1.5682 -2.9287 H 1 <1> 0.0235 38 H38 -1.4059 3.6864 -0.7566 H 1 <1> 0.0235 39 H39 -1.8754 4.2483 -2.3911 H 1 <1> 0.0235 40 H40 -3.0103 4.4426 -1.0058 H 1 <1> 0.0235 41 H41 -3.7522 0.8012 -0.6643 H 1 <1> 0.0235 42 H42 -2.4931 1.6801 0.2575 H 1 <1> 0.0235 43 H43 -4.1120 2.4260 -0.0023 H 1 <1> 0.0235 44 H44 0.6809 -3.6889 3.2465 H 1 <1> 0.0777 45 H45 -0.3727 -4.0922 1.8554 H 1 <1> 0.0777 46 H46 1.4078 -3.9392 1.6288 H 1 <1> 0.0777 @BOND 1 1 2 1 2 2 3 1 3 3 21 1 4 3 4 1 5 4 5 1 6 5 22 1 7 5 6 1 8 6 7 1 9 7 8 ar 10 8 3 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 7 ar 16 12 13 1 17 11 14 1 18 5 15 1 19 15 16 1 20 16 17 1 21 16 18 1 22 16 19 1 23 1 20 1 24 1 23 1 25 1 24 1 26 2 25 1 27 2 26 1 28 6 27 1 29 6 28 1 30 9 29 1 31 10 30 1 32 13 31 1 33 14 32 1 34 15 33 1 35 15 34 1 36 17 35 1 37 17 36 1 38 17 37 1 39 18 38 1 40 18 39 1 41 18 40 1 42 19 41 1 43 19 42 1 44 19 43 1 45 20 44 1 46 20 45 1 47 20 46 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 38 43 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:50 2004 @MOLECULE 38 43 1 60 65 1 0 0 SMALL GASTEIGER @ATOM 1 F1 6.4184 5.6806 -4.0839 F 1 <1> -0.2317 2 C2 5.6235 4.6109 -3.8691 C.ar 1 <1> 0.1076 3 C3 4.2335 4.7706 -3.8181 C.ar 1 <1> -0.0296 4 C4 3.4091 3.6612 -3.5954 C.ar 1 <1> -0.0522 5 C5 3.9747 2.3920 -3.4238 C.ar 1 <1> -0.0185 6 C6 5.3646 2.2323 -3.4748 C.ar 1 <1> -0.0522 7 C7 6.1890 3.3417 -3.6975 C.ar 1 <1> -0.0296 8 C8 3.1032 1.2192 -3.1884 C.ar 1 <1> -0.0162 9 C9 3.4577 0.2655 -2.2267 C.ar 1 <1> -0.0247 10 C10 2.6333 -0.8440 -2.0041 C.ar 1 <1> 0.0776 11 N11 2.7256 -1.9467 -1.1223 N.am 1 <1> -0.2097 12 C12 1.6473 -2.7549 -1.3061 C.2 1 <1> 0.0411 13 C13 0.8441 -2.2569 -2.2560 C.2 1 <1> 0.0561 14 C14 1.4544 -0.9996 -2.7430 C.ar 1 <1> 0.0193 15 C15 1.0999 -0.0459 -3.7046 C.ar 1 <1> -0.0509 16 C16 1.9243 1.0636 -3.9273 C.ar 1 <1> -0.0539 17 C17 -0.4232 -2.8553 -2.7317 C.2 1 <1> 0.1761 18 O18 -0.4095 -3.6793 -3.6448 O.2 1 <1> -0.3382 19 C19 -1.7069 -2.4623 -2.1087 C.2 1 <1> 0.0440 20 C20 -2.9244 -2.9390 -2.4018 C.2 1 <1> 0.0436 21 N21 -3.8466 -2.3272 -1.6114 N.pl3 1 <1> -0.2860 22 C22 -3.2231 -1.4393 -0.7913 C.2 1 <1> 0.0047 23 C23 -1.9065 -1.4630 -1.0354 C.2 1 <1> -0.0383 24 C24 -5.2465 -2.7335 -1.8009 C.3 1 <1> 0.1174 25 S25 -5.2792 -3.6582 -3.3682 S.3 1 <1> -0.1226 26 C26 -3.4838 -3.9563 -3.3674 C.3 1 <1> 0.0344 27 C27 -6.1258 -1.5106 -1.9081 C.ar 1 <1> 0.0135 28 C28 -5.9149 -0.5716 -2.9249 C.ar 1 <1> 0.0214 29 N29 -6.6944 0.5141 -3.0213 N.ar 1 <1> -0.2893 30 C30 -7.6948 0.7426 -2.1596 C.ar 1 <1> 0.0152 31 C31 -7.9604 -0.1559 -1.1194 C.ar 1 <1> -0.0362 32 C32 -7.1634 -1.2999 -0.9922 C.ar 1 <1> -0.0446 33 C33 3.7094 -2.1590 -0.2528 C.2 1 <1> 0.3053 34 O34 4.8719 -1.7860 -0.5211 O.2 1 <1> -0.3196 35 N35 3.4563 -2.7680 0.9021 N.am 1 <1> -0.2768 36 C36 2.2534 -2.4163 1.6705 C.3 1 <1> 0.0166 37 C37 4.3794 -3.7930 1.4103 C.3 1 <1> 0.0166 38 H38 -5.5577 -3.3805 -0.9834 H 1 <1> 0.0741 39 H39 3.7956 5.7533 -3.9511 H 1 <1> 0.0641 40 H40 2.3329 3.7849 -3.5558 H 1 <1> 0.0621 41 H41 5.8025 1.2496 -3.3419 H 1 <1> 0.0621 42 H42 7.2652 3.2180 -3.7371 H 1 <1> 0.0641 43 H43 4.3704 0.3861 -1.6545 H 1 <1> 0.0646 44 H44 1.4625 -3.6776 -0.7580 H 1 <1> 0.0796 45 H45 0.1871 -0.1665 -4.2768 H 1 <1> 0.0622 46 H46 1.6498 1.8021 -4.6718 H 1 <1> 0.0621 47 H47 -3.7164 -0.8088 -0.0530 H 1 <1> 0.0712 48 H48 -1.1385 -0.8677 -0.5438 H 1 <1> 0.0596 49 H49 -3.2540 -4.9737 -3.0181 H 1 <1> 0.0423 50 H50 -3.0583 -3.7987 -4.3694 H 1 <1> 0.0423 51 H51 -5.1146 -0.7241 -3.6400 H 1 <1> 0.0914 52 H52 -8.3046 1.6321 -2.2691 H 1 <1> 0.0910 53 H53 -8.7702 0.0312 -0.4235 H 1 <1> 0.0687 54 H54 -7.3471 -2.0122 -0.1960 H 1 <1> 0.0642 55 H55 2.2232 -3.0243 2.5867 H 1 <1> 0.0474 56 H56 2.2831 -1.3522 1.9476 H 1 <1> 0.0474 57 H57 1.3531 -2.6234 1.0735 H 1 <1> 0.0474 58 H58 5.2099 -3.9114 0.6988 H 1 <1> 0.0474 59 H59 4.7842 -3.4831 2.3850 H 1 <1> 0.0474 60 H60 3.8541 -4.7542 1.5108 H 1 <1> 0.0474 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 1 12 11 12 1 13 12 13 2 14 13 14 1 15 14 10 ar 16 14 15 ar 17 15 16 ar 18 16 8 ar 19 13 17 1 20 17 18 2 21 17 19 1 22 19 20 2 23 20 21 1 24 21 22 1 25 22 23 2 26 23 19 1 27 21 24 1 28 24 38 1 29 24 25 1 30 25 26 1 31 26 20 1 32 24 27 1 33 27 28 ar 34 28 29 ar 35 29 30 ar 36 30 31 ar 37 31 32 ar 38 32 27 ar 39 11 33 1 40 33 34 2 41 33 35 1 42 35 36 1 43 35 37 1 44 3 39 1 45 4 40 1 46 6 41 1 47 7 42 1 48 9 43 1 49 12 44 1 50 15 45 1 51 16 46 1 52 22 47 1 53 23 48 1 54 26 49 1 55 26 50 1 56 28 51 1 57 30 52 1 58 31 53 1 59 32 54 1 60 36 55 1 61 36 56 1 62 36 57 1 63 37 58 1 64 37 59 1 65 37 60 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 24 27 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:50 2004 @MOLECULE 24 27 1 45 48 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.5302 2.2245 -1.3351 N.4 1 <1> 0.2367 2 C2 0.6082 2.8182 -0.6193 C.3 1 <1> -0.0280 3 C3 1.4151 1.7281 0.1101 C.3 1 <1> 0.0102 4 C4 0.5372 0.7191 0.8110 C.2 1 <1> -0.0465 5 C5 -0.7812 0.6544 0.5803 C.2 1 <1> 0.0104 6 C6 -1.4615 1.5868 -0.3932 C.3 1 <1> -0.0043 7 C7 -1.6120 -0.3473 1.2851 C.ar 1 <1> 0.0025 8 C8 -1.0112 -1.5004 1.8041 C.ar 1 <1> 0.0030 9 C9 -1.7958 -2.4800 2.4244 C.ar 1 <1> 0.1020 10 C10 -3.1813 -2.3065 2.5256 C.ar 1 <1> 0.0985 11 C11 -3.7822 -1.1535 2.0066 C.ar 1 <1> -0.0192 12 C12 -2.9976 -0.1739 1.3863 C.ar 1 <1> -0.0381 13 O13 -3.9492 -3.2651 3.1326 O.3 1 <1> -0.3701 14 O14 -1.2078 -3.6083 2.9323 O.3 1 <1> -0.3699 15 C15 0.4916 -1.6289 1.7317 C.3 1 <1> -0.0099 16 C16 1.1576 -0.2419 1.7968 C.3 1 <1> 0.0112 17 C17 2.6384 -0.3688 1.5296 C.ar 1 <1> -0.0399 18 C18 3.0875 -0.8965 0.3132 C.ar 1 <1> -0.0580 19 C19 4.4604 -1.0142 0.0655 C.ar 1 <1> -0.0615 20 C20 5.3842 -0.6042 1.0343 C.ar 1 <1> -0.0617 21 C21 4.9350 -0.0765 2.2508 C.ar 1 <1> -0.0615 22 C22 3.5621 0.0412 2.4985 C.ar 1 <1> -0.0580 23 C23 -1.2352 3.2720 -2.0877 C.3 1 <1> -0.0428 24 H24 1.0805 0.1597 2.8050 H 1 <1> 0.0398 25 H25 -0.1914 1.5352 -1.9879 H 1 <1> 0.2034 26 H26 1.2707 3.3247 -1.3366 H 1 <1> 0.0817 27 H27 0.2397 3.5395 0.1249 H 1 <1> 0.0817 28 H28 2.0338 1.1900 -0.6231 H 1 <1> 0.0362 29 H29 2.0575 2.2037 0.8658 H 1 <1> 0.0362 30 H30 -2.1965 1.0152 -0.9788 H 1 <1> 0.0869 31 H31 -1.9691 2.3825 0.1718 H 1 <1> 0.0869 32 H32 -4.8550 -1.0192 2.0850 H 1 <1> 0.0714 33 H33 -3.4629 0.7189 0.9844 H 1 <1> 0.0697 34 H34 -3.3868 -3.9729 3.4244 H 1 <1> 0.1956 35 H35 -0.2712 -3.5644 2.7797 H 1 <1> 0.1956 36 H36 0.8508 -2.2307 2.5795 H 1 <1> 0.0333 37 H37 0.7746 -2.1099 0.7838 H 1 <1> 0.0333 38 H38 2.3722 -1.2140 -0.4369 H 1 <1> 0.0620 39 H39 4.8081 -1.4228 -0.8764 H 1 <1> 0.0618 40 H40 6.4472 -0.6953 0.8425 H 1 <1> 0.0618 41 H41 5.6502 0.2410 3.0009 H 1 <1> 0.0618 42 H42 3.2143 0.4498 3.4404 H 1 <1> 0.0620 43 H43 -0.5318 3.7437 -2.7896 H 1 <1> 0.0778 44 H44 -2.0665 2.8302 -2.6565 H 1 <1> 0.0778 45 H45 -1.6185 4.0370 -1.3965 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 5 6 1 6 6 1 1 7 5 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 7 ar 14 10 13 1 15 9 14 1 16 8 15 1 17 15 16 1 18 16 24 1 19 16 4 1 20 16 17 1 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 22 17 ar 27 1 23 1 28 1 25 1 29 2 26 1 30 2 27 1 31 3 28 1 32 3 29 1 33 6 30 1 34 6 31 1 35 11 32 1 36 12 33 1 37 13 34 1 38 14 35 1 39 15 36 1 40 15 37 1 41 18 38 1 42 19 39 1 43 20 40 1 44 21 41 1 45 22 42 1 46 23 43 1 47 23 44 1 48 23 45 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 47 49 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:50 2004 @MOLECULE 47 49 1 90 92 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -3.9083 -2.2789 0.6886 N.3 1 <1> -0.2019 2 N2 -4.5632 -2.9432 -0.3820 N.am 1 <1> -0.1988 3 C3 -5.8856 -2.8680 -0.5018 C.2 1 <1> 0.3520 4 O4 -6.5331 -2.2039 0.2907 O.2 1 <1> -0.2914 5 O5 -6.5115 -3.5267 -1.5003 O.3 1 <1> -0.2956 6 C6 -7.9323 -3.4002 -1.6009 C.3 1 <1> 0.0662 7 C7 -8.4322 -4.2114 -2.7928 C.3 1 <1> -0.0380 8 C8 -8.5812 -3.9223 -0.3222 C.3 1 <1> -0.0380 9 C9 -8.2998 -1.9318 -1.7949 C.3 1 <1> -0.0380 10 C10 -2.6020 -1.7830 0.2318 C.3 1 <1> 0.0481 11 C11 -2.8037 -0.5425 -0.6373 C.3 1 <1> 0.0920 12 O12 -3.1147 -0.9427 -1.9744 O.3 1 <1> -0.3882 13 C13 -1.5231 0.2912 -0.6399 C.3 1 <1> 0.0686 14 N14 -0.4811 -0.4137 -1.4003 N.am 1 <1> -0.2916 15 C15 0.5891 -0.8944 -0.7738 C.2 1 <1> 0.2194 16 O16 0.7175 -0.7301 0.4384 O.2 1 <1> -0.3360 17 C17 1.6465 -1.6418 -1.5506 C.3 1 <1> 0.1216 18 N18 2.9378 -1.5247 -0.8580 N.am 1 <1> -0.2571 19 C19 3.9625 -0.9260 -1.4584 C.2 1 <1> 0.3353 20 O20 3.8219 -0.4463 -2.5713 O.2 1 <1> -0.2946 21 O21 5.1582 -0.8491 -0.8364 O.3 1 <1> -0.2955 22 C22 6.2194 -0.1614 -1.5041 C.3 1 <1> 0.0961 23 C23 7.4715 -0.2301 -0.6629 C.ar 1 <1> 0.0528 24 N24 7.6994 0.7073 0.2671 N.ar 1 <1> -0.2843 25 C25 8.7970 0.6850 1.0355 C.ar 1 <1> 0.0155 26 C26 9.7503 -0.3297 0.8888 C.ar 1 <1> -0.0365 27 C27 9.5413 -1.3242 -0.0743 C.ar 1 <1> -0.0506 28 C28 8.3845 -1.2728 -0.8612 C.ar 1 <1> -0.0314 29 C29 1.2560 -3.1154 -1.6543 C.3 1 <1> -0.0138 30 C30 2.4139 -3.9074 -2.2550 C.3 1 <1> -0.0600 31 C31 0.0269 -3.2543 -2.5481 C.3 1 <1> -0.0600 32 C32 -1.7990 1.6464 -1.2896 C.3 1 <1> -0.0026 33 C33 -2.8192 2.3993 -0.4696 C.ar 1 <1> -0.0451 34 C34 -4.1820 2.2812 -0.7678 C.ar 1 <1> -0.0585 35 C35 -5.1279 2.9792 -0.0076 C.ar 1 <1> -0.0615 36 C36 -4.7111 3.7954 1.0508 C.ar 1 <1> -0.0617 37 C37 -3.3483 3.9135 1.3489 C.ar 1 <1> -0.0615 38 C38 -2.4024 3.2154 0.5887 C.ar 1 <1> -0.0585 39 C39 -3.7136 -3.2183 1.8024 C.3 1 <1> 0.0447 40 C40 -3.0936 -2.4912 2.9716 C.ar 1 <1> -0.0319 41 C41 -1.7040 -2.4956 3.1415 C.ar 1 <1> -0.0573 42 C42 -1.1292 -1.8215 4.2255 C.ar 1 <1> -0.0615 43 C43 -1.9440 -1.1430 5.1397 C.ar 1 <1> -0.0617 44 C44 -3.3337 -1.1386 4.9698 C.ar 1 <1> -0.0615 45 C45 -3.9085 -1.8127 3.8858 C.ar 1 <1> -0.0573 46 H46 -3.6224 0.0517 -0.2368 H 1 <1> 0.0629 47 H47 -1.1861 0.4415 0.3836 H 1 <1> 0.0580 48 H48 -4.0300 -3.4676 -1.0459 H 1 <1> 0.2095 49 H49 -9.5251 -4.1087 -2.8628 H 1 <1> 0.0255 50 H50 -7.9769 -3.8346 -3.7205 H 1 <1> 0.0255 51 H51 -8.1804 -5.2734 -2.6559 H 1 <1> 0.0255 52 H52 -9.6732 -3.8215 -0.4078 H 1 <1> 0.0255 53 H53 -8.3296 -4.9836 -0.1802 H 1 <1> 0.0255 54 H54 -8.2340 -3.3358 0.5411 H 1 <1> 0.0255 55 H55 -9.3936 -1.8434 -1.8713 H 1 <1> 0.0255 56 H56 -7.9520 -1.3413 -0.9345 H 1 <1> 0.0255 57 H57 -7.8442 -1.5502 -2.7205 H 1 <1> 0.0255 58 H58 -1.9815 -1.5131 1.0990 H 1 <1> 0.0467 59 H59 -2.0969 -2.5571 -0.3644 H 1 <1> 0.0467 60 H60 -3.9113 -1.4602 -1.9650 H 1 <1> 0.2099 61 H61 -0.5769 -0.5318 -2.3887 H 1 <1> 0.1792 62 H62 1.7280 -1.2259 -2.5656 H 1 <1> 0.0673 63 H63 3.0458 -1.8952 0.0645 H 1 <1> 0.1862 64 H64 6.4175 -0.6356 -2.4766 H 1 <1> 0.0623 65 H65 5.9462 0.8940 -1.6502 H 1 <1> 0.0623 66 H66 8.9482 1.4602 1.7779 H 1 <1> 0.0910 67 H67 10.6373 -0.3452 1.5118 H 1 <1> 0.0687 68 H68 10.2636 -2.1212 -0.2085 H 1 <1> 0.0639 69 H69 8.1982 -2.0302 -1.6140 H 1 <1> 0.0691 70 H70 1.0128 -3.5084 -0.6561 H 1 <1> 0.0324 71 H71 2.1247 -4.9663 -2.3261 H 1 <1> 0.0233 72 H72 2.6434 -3.5304 -3.2625 H 1 <1> 0.0233 73 H73 3.3014 -3.8210 -1.6110 H 1 <1> 0.0233 74 H74 -0.8024 -2.6809 -2.1083 H 1 <1> 0.0233 75 H75 0.2451 -2.8570 -3.5503 H 1 <1> 0.0233 76 H76 -0.2672 -4.3118 -2.6197 H 1 <1> 0.0233 77 H77 -0.8711 2.2357 -1.3318 H 1 <1> 0.0336 78 H78 -2.1964 1.4994 -2.3047 H 1 <1> 0.0336 79 H79 -4.5047 1.6493 -1.5873 H 1 <1> 0.0620 80 H80 -6.1831 2.8877 -0.2385 H 1 <1> 0.0618 81 H81 -5.4435 4.3359 1.6394 H 1 <1> 0.0618 82 H82 -3.0255 4.5455 2.1683 H 1 <1> 0.0618 83 H83 -1.3472 3.3068 0.8196 H 1 <1> 0.0620 84 H84 -4.6835 -3.6328 2.1147 H 1 <1> 0.0490 85 H85 -3.0410 -4.0312 1.4915 H 1 <1> 0.0490 86 H86 -1.0731 -3.0210 2.4337 H 1 <1> 0.0621 87 H87 -0.0532 -1.8249 4.3570 H 1 <1> 0.0618 88 H88 -1.4989 -0.6211 5.9791 H 1 <1> 0.0618 89 H89 -3.9646 -0.6132 5.6776 H 1 <1> 0.0618 90 H90 -4.9845 -1.8093 3.7543 H 1 <1> 0.0621 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 5 6 1 6 6 7 1 7 6 8 1 8 6 9 1 9 1 10 1 10 10 11 1 11 11 46 1 12 11 12 1 13 11 13 1 14 13 47 1 15 13 14 1 16 14 15 1 17 15 16 2 18 15 17 1 19 17 18 1 20 18 19 1 21 19 20 2 22 19 21 1 23 21 22 1 24 22 23 1 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 26 27 ar 29 27 28 ar 30 28 23 ar 31 17 29 1 32 29 30 1 33 29 31 1 34 13 32 1 35 32 33 1 36 33 34 ar 37 34 35 ar 38 35 36 ar 39 36 37 ar 40 37 38 ar 41 38 33 ar 42 1 39 1 43 39 40 1 44 40 41 ar 45 41 42 ar 46 42 43 ar 47 43 44 ar 48 44 45 ar 49 45 40 ar 50 2 48 1 51 7 49 1 52 7 50 1 53 7 51 1 54 8 52 1 55 8 53 1 56 8 54 1 57 9 55 1 58 9 56 1 59 9 57 1 60 10 58 1 61 10 59 1 62 12 60 1 63 14 61 1 64 17 62 1 65 18 63 1 66 22 64 1 67 22 65 1 68 25 66 1 69 26 67 1 70 27 68 1 71 28 69 1 72 29 70 1 73 30 71 1 74 30 72 1 75 30 73 1 76 31 74 1 77 31 75 1 78 31 76 1 79 32 77 1 80 32 78 1 81 34 79 1 82 35 80 1 83 36 81 1 84 37 82 1 85 38 83 1 86 39 84 1 87 39 85 1 88 41 86 1 89 42 87 1 90 43 88 1 91 44 89 1 92 45 90 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 73 77 1 # Creating user 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3.3081 0.8285 -1.9783 H 1 <1> 0.0518 84 H84 0.4956 -0.3799 -1.9840 H 1 <1> 0.0285 85 H85 2.0116 -1.1185 -1.3506 H 1 <1> 0.0285 86 H86 0.5010 -0.1644 0.4398 H 1 <1> 0.0267 87 H87 2.1520 0.5557 0.4186 H 1 <1> 0.0267 88 H88 -0.4215 1.7845 -0.7025 H 1 <1> 0.0298 89 H89 0.5351 2.3490 0.7156 H 1 <1> 0.0298 90 H90 -4.2138 3.6418 -5.7484 H 1 <1> 0.0296 91 H91 -4.1789 3.3466 -3.9717 H 1 <1> 0.0296 92 H92 -2.5032 5.4408 -5.0699 H 1 <1> 0.0234 93 H93 -2.3295 4.8323 -3.3944 H 1 <1> 0.0234 94 H94 -0.8917 4.9343 -4.4748 H 1 <1> 0.0234 95 H95 -7.1850 0.5980 -5.7758 H 1 <1> 0.0524 96 H96 -6.0888 1.4905 -6.8756 H 1 <1> 0.0524 97 H97 -5.6774 -0.1819 -6.3476 H 1 <1> 0.0524 98 H98 -4.3305 -0.4186 -2.3060 H 1 <1> 0.0294 99 H99 -5.4395 -1.2425 -3.4619 H 1 <1> 0.0294 100 H100 -4.5182 -1.6641 -0.4605 H 1 <1> 0.0312 101 H101 -5.5783 -3.0569 -0.8861 H 1 <1> 0.0312 102 H102 -2.3256 -4.4817 1.0439 H 1 <1> 0.0583 103 H103 -1.6246 -0.5293 2.8971 H 1 <1> 0.0418 104 H104 -1.1719 -1.4531 4.3758 H 1 <1> 0.0418 105 H105 0.2961 0.7379 4.9299 H 1 <1> 0.0234 106 H106 2.0338 0.4640 4.5940 H 1 <1> 0.0234 107 H107 1.2606 2.0286 4.1479 H 1 <1> 0.0234 108 H108 1.0403 -2.6153 4.1151 H 1 <1> 0.2098 109 H109 -3.6001 -4.2205 3.5035 H 1 <1> 0.0277 110 H110 -3.9436 -2.5339 4.0350 H 1 <1> 0.0277 111 H111 -6.0121 -3.7079 3.3708 H 1 <1> 0.0230 112 H112 -5.6787 -2.3322 2.2735 H 1 <1> 0.0230 113 H113 -5.3352 -4.0187 1.7420 H 1 <1> 0.0230 114 H114 -2.5342 -5.4258 -0.5898 H 1 <1> 0.0274 115 H115 -4.1479 -5.3605 -1.3641 H 1 <1> 0.0274 116 H116 -2.7668 -4.4443 -2.0698 H 1 <1> 0.0274 117 H117 -2.2780 -2.7592 -3.5469 H 1 <1> 0.0233 118 H118 -2.0449 -2.0862 -1.9036 H 1 <1> 0.0233 119 H119 -2.3805 -3.8422 -2.1241 H 1 <1> 0.0233 120 H120 -0.9377 -2.9021 -4.9346 H 1 <1> 0.0524 121 H121 -2.6800 -3.1659 -5.2550 H 1 <1> 0.0524 122 H122 -1.8057 -1.8123 -6.0601 H 1 <1> 0.0524 123 H123 -2.7945 2.0693 -2.5845 H 1 <1> 0.2136 124 H124 1.1386 -2.2085 -0.0771 H 1 <1> 0.0275 125 H125 0.4947 -1.8921 1.5640 H 1 <1> 0.0275 126 H126 0.0186 -0.8356 0.1848 H 1 <1> 0.0275 127 H127 4.0122 -1.9495 -6.2459 H 1 <1> 0.0524 128 H128 3.4432 -3.4442 -5.4397 H 1 <1> 0.0524 129 H129 2.6182 -1.8743 -5.1239 H 1 <1> 0.0524 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 1 6 1 7 6 61 1 8 6 7 1 9 7 62 1 10 7 8 1 11 8 9 1 12 9 63 1 13 9 10 1 14 10 11 1 15 11 6 1 16 9 12 1 17 12 13 2 18 13 14 1 19 14 64 1 20 14 15 1 21 15 16 1 22 16 17 1 23 17 65 1 24 17 18 1 25 18 19 1 26 19 20 1 27 20 21 1 28 21 22 1 29 22 17 1 30 18 23 1 31 23 24 1 32 24 25 1 33 25 26 1 34 26 27 1 35 27 66 1 36 27 28 1 37 28 67 1 38 28 29 1 39 29 30 1 40 30 68 1 41 30 25 1 42 30 31 1 43 28 32 1 44 32 33 1 45 27 34 1 46 34 69 1 47 34 35 1 48 35 36 1 49 36 70 1 50 36 37 1 51 37 38 1 52 38 39 2 53 39 40 1 54 40 71 1 55 40 41 1 56 41 42 1 57 42 43 1 58 43 72 1 59 43 44 1 60 44 73 1 61 44 14 1 62 44 45 1 63 43 46 1 64 41 47 2 65 40 48 1 66 48 49 1 67 38 50 1 68 36 51 1 69 34 52 1 70 52 53 1 71 25 54 1 72 24 55 2 73 23 56 2 74 16 57 2 75 13 58 1 76 7 59 1 77 59 60 1 78 5 74 1 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5.7433 -1.3052 C.3 1 <1> 0.0659 25 C25 5.5383 6.0806 -0.6631 C.3 1 <1> 0.0028 26 C26 5.9004 5.0779 0.4482 C.3 1 <1> 0.0918 27 O27 6.6427 5.9121 1.3415 O.3 1 <1> -0.3709 28 C28 5.4956 6.1887 2.1493 C.3 1 <1> 0.0791 29 C29 4.7855 4.9830 1.5063 C.3 1 <1> 0.1333 30 O30 5.0308 3.7977 2.2677 O.3 1 <1> -0.2913 31 C31 6.3125 3.4756 2.5437 C.2 1 <1> 0.2520 32 O32 7.1837 3.6739 1.7131 O.2 1 <1> -0.2968 33 C33 6.6677 2.8700 3.8806 C.3 1 <1> 0.0350 34 O34 3.8427 6.7602 -2.2524 O.3 1 <1> -0.3911 35 C35 2.7054 6.9993 0.3649 C.3 1 <1> -0.0543 36 O36 3.4064 4.3651 3.2621 O.3 1 <1> -0.2986 37 C37 3.0994 4.8400 4.4880 C.2 1 <1> 0.2799 38 O38 3.0747 6.0434 4.6873 O.2 1 <1> -0.2986 39 C39 2.7929 3.9009 5.5900 C.ar 1 <1> 0.0627 40 C40 1.6325 4.0732 6.3541 C.ar 1 <1> -0.0405 41 C41 1.3425 3.1848 7.3966 C.ar 1 <1> -0.0569 42 C42 2.2129 2.1242 7.6749 C.ar 1 <1> -0.0580 43 C43 3.3733 1.9519 6.9108 C.ar 1 <1> -0.0569 44 C44 3.6632 2.8402 5.8683 C.ar 1 <1> -0.0405 45 O45 1.0614 3.7487 3.5624 O.3 1 <1> -0.3852 46 C46 -1.2906 -3.4955 -0.9016 C.ar 1 <1> -0.0193 47 C47 -1.6130 -4.7258 -0.3164 C.ar 1 <1> -0.0563 48 C48 -1.3908 -5.9154 -1.0203 C.ar 1 <1> -0.0614 49 C49 -0.8462 -5.8747 -2.3094 C.ar 1 <1> -0.0617 50 C50 -0.5237 -4.6445 -2.8946 C.ar 1 <1> -0.0614 51 C51 -0.7459 -3.4548 -2.1907 C.ar 1 <1> -0.0563 52 C52 -3.7384 -1.5663 0.6267 C.2 1 <1> 0.2232 53 O53 -3.3538 -1.7565 1.7795 O.2 1 <1> -0.3348 54 C54 -5.1324 -1.1392 0.3726 C.ar 1 <1> 0.0387 55 C55 -5.5831 -0.9666 -0.9416 C.ar 1 <1> -0.0476 56 C56 -6.9018 -0.5626 -1.1820 C.ar 1 <1> -0.0600 57 C57 -7.7699 -0.3312 -0.1082 C.ar 1 <1> -0.0608 58 C58 -7.3191 -0.5039 1.2060 C.ar 1 <1> -0.0600 59 C59 -6.0004 -0.9079 1.4464 C.ar 1 <1> -0.0476 60 H60 -1.3955 -2.3905 0.9224 H 1 <1> 0.0638 61 H61 0.4764 -1.5371 -0.5225 H 1 <1> 0.0794 62 H62 -0.7805 2.0357 1.6258 H 1 <1> 0.0631 63 H63 2.3767 5.8417 2.3121 H 1 <1> 0.0613 64 H64 3.4077 3.6225 0.4948 H 1 <1> 0.0360 65 H65 2.2021 5.4688 -2.2071 H 1 <1> 0.0629 66 H66 0.5618 6.6068 -0.4918 H 1 <1> 0.0667 67 H67 4.2580 4.7923 -1.8279 H 1 <1> 0.0600 68 H68 6.3423 4.1374 0.1257 H 1 <1> 0.0625 69 H69 -3.2048 -1.5602 -1.3263 H 1 <1> 0.1792 70 H70 -0.1816 -0.1576 -2.2604 H 1 <1> 0.2114 71 H71 1.5020 1.8473 2.2812 H 1 <1> 0.0321 72 H72 2.0849 2.5837 0.7441 H 1 <1> 0.0321 73 H73 -2.0354 4.1337 -1.4016 H 1 <1> 0.0275 74 H74 -1.4246 2.4722 -1.6737 H 1 <1> 0.0275 75 H75 -2.6211 2.7947 -0.3663 H 1 <1> 0.0275 76 H76 -2.0473 4.8911 2.0114 H 1 <1> 0.0239 77 H77 -1.3515 3.2510 2.1949 H 1 <1> 0.0239 78 H78 -1.0760 4.4991 3.4642 H 1 <1> 0.0239 79 H79 1.1044 6.6754 1.5873 H 1 <1> 0.0239 80 H80 -0.6730 6.8171 1.7557 H 1 <1> 0.0239 81 H81 0.3331 6.3157 3.1632 H 1 <1> 0.0239 82 H82 -1.1287 5.8650 -1.8569 H 1 <1> 0.2103 83 H83 2.8888 3.4245 -1.4179 H 1 <1> 0.2099 84 H84 6.3237 6.0444 -1.4324 H 1 <1> 0.0316 85 H85 5.4924 7.0868 -0.2210 H 1 <1> 0.0316 86 H86 5.6609 6.0801 3.2313 H 1 <1> 0.0588 87 H87 5.0096 7.1528 1.9391 H 1 <1> 0.0588 88 H88 7.7508 2.6807 3.9116 H 1 <1> 0.0396 89 H89 6.4025 3.5660 4.6900 H 1 <1> 0.0396 90 H90 6.1337 1.9178 4.0148 H 1 <1> 0.0396 91 H91 3.0045 6.5498 -2.6469 H 1 <1> 0.2098 92 H92 1.9070 6.8549 1.1077 H 1 <1> 0.0237 93 H93 3.5853 7.4309 0.8643 H 1 <1> 0.0237 94 H94 2.3462 7.6825 -0.4188 H 1 <1> 0.0237 95 H95 0.9586 4.8944 6.1386 H 1 <1> 0.0650 96 H96 0.4440 3.3182 7.9883 H 1 <1> 0.0638 97 H97 1.9884 1.4363 8.4821 H 1 <1> 0.0638 98 H98 4.0473 1.1307 7.1264 H 1 <1> 0.0638 99 H99 4.5616 2.7067 5.2766 H 1 <1> 0.0650 100 H100 1.7957 3.2578 3.9121 H 1 <1> 0.2103 101 H101 -2.0347 -4.7573 0.6817 H 1 <1> 0.0621 102 H102 -1.6404 -6.8680 -0.5672 H 1 <1> 0.0618 103 H103 -0.6742 -6.7958 -2.8544 H 1 <1> 0.0618 104 H104 -0.1020 -4.6131 -3.8927 H 1 <1> 0.0618 105 H105 -0.4962 -2.5022 -2.6438 H 1 <1> 0.0621 106 H106 -4.9110 -1.1458 -1.7730 H 1 <1> 0.0631 107 H107 -7.2507 -0.4289 -2.1996 H 1 <1> 0.0623 108 H108 -8.7910 -0.0184 -0.2943 H 1 <1> 0.0623 109 H109 -7.9912 -0.3248 2.0374 H 1 <1> 0.0623 110 H110 -5.6514 -1.0416 2.4640 H 1 <1> 0.0631 @BOND 1 2 1 1 2 2 60 1 3 2 3 1 4 3 61 1 5 3 4 1 6 3 5 1 7 5 6 2 8 5 7 1 9 7 8 1 10 8 62 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 63 1 15 11 12 1 16 12 64 1 17 12 13 1 18 13 14 1 19 14 65 1 20 14 15 1 21 15 66 1 22 15 16 1 23 16 17 2 24 17 8 1 25 17 18 1 26 16 19 1 27 19 10 1 28 19 20 1 29 19 21 1 30 15 22 1 31 14 23 1 32 13 24 1 33 24 67 1 34 24 25 1 35 25 26 1 36 26 68 1 37 26 27 1 38 27 28 1 39 28 29 1 40 29 12 1 41 29 26 1 42 29 30 1 43 30 31 1 44 31 32 2 45 31 33 1 46 24 34 1 47 13 35 1 48 11 36 1 49 36 37 1 50 37 38 2 51 37 39 1 52 39 40 ar 53 40 41 ar 54 41 42 ar 55 42 43 ar 56 43 44 ar 57 44 39 ar 58 10 45 1 59 2 46 1 60 46 47 ar 61 47 48 ar 62 48 49 ar 63 49 50 ar 64 50 51 ar 65 51 46 ar 66 1 52 1 67 52 53 2 68 52 54 1 69 54 55 ar 70 55 56 ar 71 56 57 ar 72 57 58 ar 73 58 59 ar 74 59 54 ar 75 1 69 1 76 4 70 1 77 9 71 1 78 9 72 1 79 18 73 1 80 18 74 1 81 18 75 1 82 20 76 1 83 20 77 1 84 20 78 1 85 21 79 1 86 21 80 1 87 21 81 1 88 22 82 1 89 23 83 1 90 25 84 1 91 25 85 1 92 28 86 1 93 28 87 1 94 33 88 1 95 33 89 1 96 33 90 1 97 34 91 1 98 35 92 1 99 35 93 1 100 35 94 1 101 40 95 1 102 41 96 1 103 42 97 1 104 43 98 1 105 44 99 1 106 45 100 1 107 47 101 1 108 48 102 1 109 49 103 1 110 50 104 1 111 51 105 1 112 55 106 1 113 56 107 1 114 57 108 1 115 58 109 1 116 59 110 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 25 28 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:50 2004 @MOLECULE 25 28 1 45 48 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -2.3654 2.7422 2.4525 F 1 <1> -0.2270 2 C2 -1.4820 1.9817 1.7715 C.2 1 <1> 0.1439 3 C3 -0.1673 2.1107 1.9964 C.2 1 <1> 0.0605 4 N4 0.7470 1.3591 1.3263 N.am 1 <1> -0.2188 5 C5 0.3755 0.4398 0.3955 C.2 1 <1> 0.0650 6 C6 1.2755 -0.3012 -0.2653 C.2 1 <1> -0.0218 7 C7 2.7087 -0.0970 0.0424 C.2 1 <1> -0.0434 8 C8 3.0802 0.8075 0.9587 C.2 1 <1> 0.0654 9 C9 2.0198 1.5825 1.6408 C.2 1 <1> 0.2507 10 O10 2.3124 2.4237 2.4891 O.2 1 <1> -0.3236 11 C11 4.5087 1.0249 1.2791 C.2 1 <1> 0.0835 12 O12 4.8250 1.8268 2.1424 O.co2 1 <1> -0.5386 13 O13 5.4405 0.3513 0.6307 O.co2 1 <1> -0.5386 14 C14 0.8396 -1.3161 -1.2949 C.3 1 <1> -0.0158 15 C15 1.8510 -1.8217 -2.2652 C.3 1 <1> -0.0460 16 C16 0.7771 -0.8960 -2.7230 C.3 1 <1> -0.0460 17 C17 -1.0645 0.2563 0.1076 C.2 1 <1> -0.0120 18 C18 -1.9594 1.0004 0.7717 C.2 1 <1> 0.0666 19 N19 -3.2899 0.8557 0.5301 N.pl3 1 <1> -0.3166 20 C20 -3.6225 1.2479 -0.8470 C.3 1 <1> 0.0264 21 C21 -4.9279 0.5087 -1.1949 C.3 1 <1> 0.0107 22 C22 -5.0145 -0.6287 -0.1604 C.3 1 <1> -0.0036 23 C23 -3.6946 -0.5540 0.6295 C.3 1 <1> 0.0638 24 N24 -5.1100 -1.9234 -0.8500 N.4 1 <1> 0.2221 25 C25 -1.5184 -0.7539 -0.9188 C.3 1 <1> -0.0409 26 H26 0.1773 2.8346 2.7333 H 1 <1> 0.0825 27 H27 3.4642 -0.6840 -0.4778 H 1 <1> 0.0624 28 H28 0.0689 -1.9839 -0.8826 H 1 <1> 0.0345 29 H29 2.8900 -1.4638 -2.2163 H 1 <1> 0.0271 30 H30 1.8315 -2.8740 -2.5848 H 1 <1> 0.0271 31 H31 1.0212 0.1419 -2.9933 H 1 <1> 0.0271 32 H32 -0.0373 -1.2683 -3.3619 H 1 <1> 0.0271 33 H33 -3.7814 2.3343 -0.9138 H 1 <1> 0.0504 34 H34 -2.8258 0.9420 -1.5411 H 1 <1> 0.0504 35 H35 -5.7972 1.1756 -1.0975 H 1 <1> 0.0339 36 H36 -4.8867 0.0924 -2.2122 H 1 <1> 0.0339 37 H37 -5.8850 -0.5042 0.5005 H 1 <1> 0.0869 38 H38 -3.8480 -0.8308 1.6829 H 1 <1> 0.0558 39 H39 -2.9273 -1.2011 0.1796 H 1 <1> 0.0558 40 H40 -5.9773 -1.9591 -1.3625 H 1 <1> 0.1997 41 H41 -4.3428 -2.0264 -1.4956 H 1 <1> 0.1997 42 H42 -5.0956 -2.6734 -0.1767 H 1 <1> 0.1997 43 H43 -0.6356 -1.2539 -1.3440 H 1 <1> 0.0268 44 H44 -2.1628 -1.5080 -0.4434 H 1 <1> 0.0268 45 H45 -2.0669 -0.2474 -1.7266 H 1 <1> 0.0268 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 5 6 2 6 6 7 1 7 7 8 2 8 8 9 1 9 9 4 1 10 9 10 2 11 8 11 1 12 11 12 1 13 11 13 1 14 6 14 1 15 14 15 1 16 15 16 1 17 16 14 1 18 5 17 1 19 17 18 2 20 18 2 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 19 1 27 22 24 1 28 17 25 1 29 3 26 1 30 7 27 1 31 14 28 1 32 15 29 1 33 15 30 1 34 16 31 1 35 16 32 1 36 20 33 1 37 20 34 1 38 21 35 1 39 21 36 1 40 22 37 1 41 23 38 1 42 23 39 1 43 24 40 1 44 24 41 1 45 24 42 1 46 25 43 1 47 25 44 1 48 25 45 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 29 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:50 2004 @MOLECULE 26 29 1 45 48 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -2.9535 1.9822 1.4414 F 1 <1> -0.2270 2 C2 -1.7362 1.5110 1.0972 C.2 1 <1> 0.1439 3 C3 -0.6347 1.9930 1.6888 C.2 1 <1> 0.0605 4 N4 0.6053 1.5387 1.3637 N.am 1 <1> -0.2188 5 C5 0.7915 0.5738 0.4235 C.2 1 <1> 0.0650 6 C6 2.0127 0.1254 0.1024 C.2 1 <1> -0.0218 7 C7 3.1776 0.7106 0.8030 C.2 1 <1> -0.0434 8 C8 2.9999 1.6615 1.7302 C.2 1 <1> 0.0654 9 C9 1.6162 2.0978 2.0227 C.2 1 <1> 0.2507 10 O10 1.4035 2.9678 2.8658 O.2 1 <1> -0.3236 11 C11 4.1531 2.2579 2.4407 C.2 1 <1> 0.0835 12 O12 3.9683 3.0964 3.3074 O.co2 1 <1> -0.5386 13 O13 5.3815 1.8826 2.1367 O.co2 1 <1> -0.5386 14 C14 2.1952 -0.9470 -0.9450 C.3 1 <1> -0.0158 15 C15 3.5369 -1.1036 -1.5737 C.3 1 <1> -0.0460 16 C16 2.4088 -0.5286 -2.3590 C.3 1 <1> -0.0460 17 C17 -0.3913 0.0061 -0.2616 C.2 1 <1> -0.0120 18 C18 -1.6097 0.4588 0.0642 C.2 1 <1> 0.0666 19 N19 -2.7164 -0.0424 -0.5470 N.pl3 1 <1> -0.3166 20 C20 -3.6583 -0.5956 0.4367 C.3 1 <1> 0.0638 21 C21 -5.0104 -0.6177 -0.3001 C.3 1 <1> -0.0036 22 C22 -4.9157 0.5085 -1.3463 C.3 1 <1> 0.0107 23 C23 -3.4671 1.0188 -1.2334 C.3 1 <1> 0.0264 24 N24 -6.0981 -0.3290 0.6456 N.4 1 <1> 0.2221 25 C25 -0.2275 -1.0668 -1.3114 C.3 1 <1> -0.0409 26 H26 -5.1426 -1.5751 -0.7998 H 1 <1> 0.0869 27 H27 -0.7348 2.7671 2.4482 H 1 <1> 0.0825 28 H28 4.1830 0.3671 0.5641 H 1 <1> 0.0624 29 H29 1.5717 -1.8243 -0.7180 H 1 <1> 0.0345 30 H30 4.3696 -0.4538 -1.2666 H 1 <1> 0.0271 31 H31 3.9156 -2.1055 -1.8239 H 1 <1> 0.0271 32 H32 2.4027 0.5414 -2.6140 H 1 <1> 0.0271 33 H33 1.9487 -1.1104 -3.1713 H 1 <1> 0.0271 34 H34 -3.3699 -1.6157 0.7301 H 1 <1> 0.0558 35 H35 -3.7225 0.0467 1.3273 H 1 <1> 0.0558 36 H36 -5.1031 0.1230 -2.3593 H 1 <1> 0.0339 37 H37 -5.6217 1.3204 -1.1174 H 1 <1> 0.0339 38 H38 -3.0376 1.1922 -2.2311 H 1 <1> 0.0504 39 H39 -3.4267 1.9451 -0.6415 H 1 <1> 0.0504 40 H40 -6.1492 -1.0728 1.3240 H 1 <1> 0.1997 41 H41 -5.9163 0.5395 1.1238 H 1 <1> 0.1997 42 H42 -6.9759 -0.2731 0.1533 H 1 <1> 0.1997 43 H43 0.8426 -1.2936 -1.4278 H 1 <1> 0.0268 44 H44 -0.7554 -1.9802 -0.9998 H 1 <1> 0.0268 45 H45 -0.6255 -0.7135 -2.2741 H 1 <1> 0.0268 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 5 6 2 6 6 7 1 7 7 8 2 8 8 9 1 9 9 4 1 10 9 10 2 11 8 11 1 12 11 12 1 13 11 13 1 14 6 14 1 15 14 15 1 16 15 16 1 17 16 14 1 18 5 17 1 19 17 18 2 20 18 2 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 26 1 25 21 22 1 26 22 23 1 27 23 19 1 28 21 24 1 29 17 25 1 30 3 27 1 31 7 28 1 32 14 29 1 33 15 30 1 34 15 31 1 35 16 32 1 36 16 33 1 37 20 34 1 38 20 35 1 39 22 36 1 40 22 37 1 41 23 38 1 42 23 39 1 43 24 40 1 44 24 41 1 45 24 42 1 46 25 43 1 47 25 44 1 48 25 45 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 29 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:50 2004 @MOLECULE 26 29 1 45 48 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -2.9535 1.9822 1.4414 F 1 <1> -0.2270 2 C2 -1.7362 1.5110 1.0972 C.2 1 <1> 0.1439 3 C3 -0.6347 1.9930 1.6888 C.2 1 <1> 0.0605 4 N4 0.6053 1.5387 1.3637 N.am 1 <1> -0.2188 5 C5 0.7915 0.5738 0.4235 C.2 1 <1> 0.0650 6 C6 2.0127 0.1254 0.1024 C.2 1 <1> -0.0218 7 C7 3.1776 0.7106 0.8030 C.2 1 <1> -0.0434 8 C8 2.9999 1.6615 1.7302 C.2 1 <1> 0.0654 9 C9 1.6162 2.0978 2.0227 C.2 1 <1> 0.2507 10 O10 1.4035 2.9678 2.8658 O.2 1 <1> -0.3236 11 C11 4.1531 2.2579 2.4407 C.2 1 <1> 0.0835 12 O12 3.9683 3.0964 3.3074 O.co2 1 <1> -0.5386 13 O13 5.3815 1.8826 2.1367 O.co2 1 <1> -0.5386 14 C14 2.1952 -0.9470 -0.9450 C.3 1 <1> -0.0158 15 C15 3.5369 -1.1036 -1.5737 C.3 1 <1> -0.0460 16 C16 2.4088 -0.5286 -2.3590 C.3 1 <1> -0.0460 17 C17 -0.3913 0.0061 -0.2616 C.2 1 <1> -0.0120 18 C18 -1.6097 0.4588 0.0642 C.2 1 <1> 0.0666 19 N19 -2.7164 -0.0424 -0.5470 N.pl3 1 <1> -0.3166 20 C20 -3.6583 -0.5956 0.4367 C.3 1 <1> 0.0638 21 C21 -5.0104 -0.6177 -0.3001 C.3 1 <1> -0.0036 22 C22 -4.9157 0.5085 -1.3463 C.3 1 <1> 0.0107 23 C23 -3.4671 1.0188 -1.2334 C.3 1 <1> 0.0264 24 N24 -6.0981 -0.3290 0.6456 N.4 1 <1> 0.2221 25 C25 -0.2275 -1.0668 -1.3114 C.3 1 <1> -0.0409 26 H26 -5.1426 -1.5751 -0.7998 H 1 <1> 0.0869 27 H27 -0.7348 2.7671 2.4482 H 1 <1> 0.0825 28 H28 4.1830 0.3671 0.5641 H 1 <1> 0.0624 29 H29 1.5717 -1.8243 -0.7180 H 1 <1> 0.0345 30 H30 4.3696 -0.4538 -1.2666 H 1 <1> 0.0271 31 H31 3.9156 -2.1055 -1.8239 H 1 <1> 0.0271 32 H32 2.4027 0.5414 -2.6140 H 1 <1> 0.0271 33 H33 1.9487 -1.1104 -3.1713 H 1 <1> 0.0271 34 H34 -3.3699 -1.6157 0.7301 H 1 <1> 0.0558 35 H35 -3.7225 0.0467 1.3273 H 1 <1> 0.0558 36 H36 -5.1031 0.1230 -2.3593 H 1 <1> 0.0339 37 H37 -5.6217 1.3204 -1.1174 H 1 <1> 0.0339 38 H38 -3.0376 1.1922 -2.2311 H 1 <1> 0.0504 39 H39 -3.4267 1.9451 -0.6415 H 1 <1> 0.0504 40 H40 -6.1492 -1.0728 1.3240 H 1 <1> 0.1997 41 H41 -5.9163 0.5395 1.1238 H 1 <1> 0.1997 42 H42 -6.9759 -0.2731 0.1533 H 1 <1> 0.1997 43 H43 0.8426 -1.2936 -1.4278 H 1 <1> 0.0268 44 H44 -0.7554 -1.9802 -0.9998 H 1 <1> 0.0268 45 H45 -0.6255 -0.7135 -2.2741 H 1 <1> 0.0268 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 5 6 2 6 6 7 1 7 7 8 2 8 8 9 1 9 9 4 1 10 9 10 2 11 8 11 1 12 11 12 1 13 11 13 1 14 6 14 1 15 14 15 1 16 15 16 1 17 16 14 1 18 5 17 1 19 17 18 2 20 18 2 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 26 1 25 21 22 1 26 22 23 1 27 23 19 1 28 21 24 1 29 17 25 1 30 3 27 1 31 7 28 1 32 14 29 1 33 15 30 1 34 15 31 1 35 16 32 1 36 16 33 1 37 20 34 1 38 20 35 1 39 22 36 1 40 22 37 1 41 23 38 1 42 23 39 1 43 24 40 1 44 24 41 1 45 24 42 1 46 25 43 1 47 25 44 1 48 25 45 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 24 27 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:50 2004 @MOLECULE 24 27 1 44 47 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -0.8074 2.7526 1.4123 S.3 1 <1> -0.1074 2 C2 0.8838 2.5026 0.9540 C.2 1 <1> 0.0347 3 C3 0.8612 1.5417 0.0204 C.2 1 <1> -0.0136 4 C4 -0.4741 1.0082 -0.3300 C.2 1 <1> -0.0424 5 C5 -1.5117 1.5459 0.3257 C.2 1 <1> -0.0133 6 C6 -2.9724 1.1963 0.1704 C.3 1 <1> -0.0204 7 C7 -3.4201 0.3410 1.3548 C.3 1 <1> -0.0508 8 C8 -4.9039 0.0137 1.2138 C.3 1 <1> -0.0649 9 C9 2.1269 1.0380 -0.6311 C.3 1 <1> 0.0593 10 C10 3.4005 1.5105 0.0943 C.3 1 <1> -0.0097 11 N11 3.2812 2.9284 0.4635 N.4 1 <1> 0.2341 12 C12 2.1757 3.1381 1.4094 C.3 1 <1> 0.0003 13 C13 4.6617 1.0140 -0.6368 C.3 1 <1> -0.0039 14 C14 4.6935 -0.5255 -0.6606 C.3 1 <1> -0.0177 15 C15 3.3708 -1.1472 -1.0400 C.ar 1 <1> -0.0273 16 C16 2.1754 -0.4186 -1.0262 C.ar 1 <1> -0.0152 17 C17 0.9732 -1.0390 -1.3864 C.ar 1 <1> -0.0151 18 C18 0.9664 -2.3881 -1.7605 C.ar 1 <1> 0.0989 19 C19 2.1617 -3.1168 -1.7743 C.ar 1 <1> 0.0989 20 C20 3.3639 -2.4963 -1.4141 C.ar 1 <1> -0.0159 21 O21 2.1550 -4.4369 -2.1403 O.3 1 <1> -0.3700 22 O22 -0.2101 -2.9953 -2.1130 O.3 1 <1> -0.3700 23 H23 2.1611 1.5679 -1.5808 H 1 <1> 0.0467 24 H24 3.3975 0.9667 1.0366 H 1 <1> 0.0861 25 H25 -0.6055 0.2257 -1.0759 H 1 <1> 0.0655 26 H26 -3.5756 2.1158 0.1471 H 1 <1> 0.0327 27 H27 -3.1227 0.6256 -0.7578 H 1 <1> 0.0327 28 H28 -2.8485 -0.5986 1.3736 H 1 <1> 0.0267 29 H29 -3.2650 0.8932 2.2934 H 1 <1> 0.0267 30 H30 -5.2178 -0.6017 2.0698 H 1 <1> 0.0230 31 H31 -5.4936 0.9422 1.2049 H 1 <1> 0.0230 32 H32 -5.0772 -0.5496 0.2850 H 1 <1> 0.0230 33 H33 4.1369 3.2343 0.8996 H 1 <1> 0.2021 34 H34 3.1021 3.4761 -0.3635 H 1 <1> 0.2021 35 H35 2.4475 2.6982 2.3802 H 1 <1> 0.0881 36 H36 2.0020 4.2184 1.5226 H 1 <1> 0.0881 37 H37 4.6570 1.3824 -1.6732 H 1 <1> 0.0324 38 H38 5.5588 1.3769 -0.1139 H 1 <1> 0.0324 39 H39 5.4441 -0.8540 -1.3945 H 1 <1> 0.0326 40 H40 4.9635 -0.8908 0.3412 H 1 <1> 0.0326 41 H41 0.0476 -0.4748 -1.3756 H 1 <1> 0.0719 42 H42 4.2895 -3.0605 -1.4249 H 1 <1> 0.0719 43 H43 1.2654 -4.6949 -2.3512 H 1 <1> 0.1956 44 H44 -0.9160 -2.3627 -2.0489 H 1 <1> 0.1956 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 1 8 7 8 1 9 3 9 1 10 9 23 1 11 9 10 1 12 10 24 1 13 10 11 1 14 11 12 1 15 12 2 1 16 10 13 1 17 13 14 1 18 14 15 1 19 15 16 ar 20 16 9 1 21 16 17 ar 22 17 18 ar 23 18 19 ar 24 19 20 ar 25 20 15 ar 26 19 21 1 27 18 22 1 28 4 25 1 29 6 26 1 30 6 27 1 31 7 28 1 32 7 29 1 33 8 30 1 34 8 31 1 35 8 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 12 36 1 40 13 37 1 41 13 38 1 42 14 39 1 43 14 40 1 44 17 41 1 45 20 42 1 46 21 43 1 47 22 44 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 54 58 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:50 2004 @MOLECULE 54 58 1 90 94 1 0 0 SMALL GASTEIGER @ATOM 1 N1 5.3283 -1.9946 0.5300 N.am 1 <1> -0.2804 2 C2 5.2916 -3.3409 -0.0592 C.3 1 <1> 0.0293 3 C3 3.8736 -3.9017 0.0399 C.3 1 <1> -0.0359 4 C4 3.8298 -5.2889 -0.5946 C.3 1 <1> -0.0635 5 C5 5.6422 -1.8247 1.9560 C.3 1 <1> 0.0561 6 C6 4.3723 -1.9263 2.7665 C.ar 1 <1> -0.0197 7 C7 3.5076 -0.8287 2.8535 C.ar 1 <1> -0.0488 8 C8 2.3302 -0.9229 3.6050 C.ar 1 <1> -0.0308 9 C9 2.0174 -2.1147 4.2696 C.ar 1 <1> 0.0645 10 C10 2.8821 -3.2124 4.1826 C.ar 1 <1> -0.0308 11 C11 4.0595 -3.1181 3.4311 C.ar 1 <1> -0.0488 12 O12 0.8652 -2.2070 5.0050 O.3 1 <1> -0.3363 13 C13 -0.2581 -2.6849 4.3832 C.ar 1 <1> 0.0644 14 C14 -1.1065 -1.8066 3.6984 C.ar 1 <1> -0.0311 15 C15 -2.2544 -2.2950 3.0630 C.ar 1 <1> -0.0538 16 C16 -2.5540 -3.6617 3.1125 C.ar 1 <1> -0.0557 17 C17 -1.7057 -4.5400 3.7973 C.ar 1 <1> -0.0538 18 C18 -0.5578 -4.0516 4.4327 C.ar 1 <1> -0.0311 19 C19 5.0775 -0.9303 -0.2272 C.2 1 <1> 0.2005 20 O20 4.9685 0.1804 0.2899 O.2 1 <1> -0.3380 21 C21 4.9266 -1.0856 -1.7216 C.3 1 <1> 0.0568 22 C22 4.5785 0.2153 -2.4688 C.3 1 <1> 0.0568 23 C23 5.7844 -0.0089 -3.4001 C.3 1 <1> 0.0157 24 C24 6.2560 -1.1623 -2.4951 C.3 1 <1> 0.0157 25 C25 7.4818 -0.8520 -1.6697 C.2 1 <1> 0.0479 26 O26 8.2252 0.0573 -1.9995 O.co2 1 <1> -0.5461 27 O27 7.7489 -1.5647 -0.5911 O.co2 1 <1> -0.5461 28 C28 5.4233 -0.4218 -4.8069 C.2 1 <1> 0.0479 29 O29 5.6567 0.3270 -5.7414 O.co2 1 <1> -0.5461 30 O30 4.8550 -1.5930 -5.0257 O.co2 1 <1> -0.5461 31 C31 3.2377 0.2013 -3.1631 C.2 1 <1> 0.2005 32 O32 2.5177 -0.7934 -3.0902 O.2 1 <1> -0.3380 33 N33 2.8351 1.2644 -3.8534 N.am 1 <1> -0.2804 34 C34 3.6134 2.5105 -3.8043 C.3 1 <1> 0.0293 35 C35 3.1589 3.3482 -2.6099 C.3 1 <1> -0.0359 36 C36 3.9759 4.6358 -2.5514 C.3 1 <1> -0.0635 37 C37 1.6118 1.1934 -4.6654 C.3 1 <1> 0.0561 38 C38 0.4344 1.6611 -3.8438 C.ar 1 <1> -0.0197 39 C39 -0.1706 0.7910 -2.9290 C.ar 1 <1> -0.0488 40 C40 -1.2622 1.2246 -2.1673 C.ar 1 <1> -0.0308 41 C41 -1.7489 2.5283 -2.3203 C.ar 1 <1> 0.0645 42 C42 -1.1439 3.3985 -3.2351 C.ar 1 <1> -0.0308 43 C43 -0.0522 2.9648 -3.9968 C.ar 1 <1> -0.0488 44 O44 -2.8171 2.9526 -1.5749 O.3 1 <1> -0.3363 45 C45 -4.0754 2.7265 -2.0673 C.ar 1 <1> 0.0644 46 C46 -4.6701 3.6604 -2.9241 C.ar 1 <1> -0.0311 47 C47 -5.9559 3.4292 -3.4273 C.ar 1 <1> -0.0538 48 C48 -6.6471 2.2643 -3.0737 C.ar 1 <1> -0.0557 49 C49 -6.0524 1.3304 -2.2168 C.ar 1 <1> -0.0538 50 C50 -4.7666 1.5615 -1.7136 C.ar 1 <1> -0.0311 51 H51 4.2448 -1.9122 -1.9104 H 1 <1> 0.0424 52 H52 4.6373 1.1158 -1.8611 H 1 <1> 0.0424 53 H53 6.4733 0.8311 -3.4586 H 1 <1> 0.0358 54 H54 6.4245 -2.1041 -3.0131 H 1 <1> 0.0358 55 H55 5.5820 -3.2923 -1.1190 H 1 <1> 0.0516 56 H56 5.9765 -4.0060 0.4872 H 1 <1> 0.0516 57 H57 3.5779 -3.9839 1.0962 H 1 <1> 0.0282 58 H58 3.1738 -3.2432 -0.4953 H 1 <1> 0.0282 59 H59 2.8064 -5.6851 -0.5191 H 1 <1> 0.0230 60 H60 4.1117 -5.2250 -1.6559 H 1 <1> 0.0230 61 H61 4.5159 -5.9657 -0.0644 H 1 <1> 0.0230 62 H62 6.3364 -2.6133 2.2817 H 1 <1> 0.0571 63 H63 6.0932 -0.8355 2.1234 H 1 <1> 0.0571 64 H64 3.7498 0.0942 2.3389 H 1 <1> 0.0654 65 H65 1.6607 -0.0730 3.6723 H 1 <1> 0.0671 66 H66 2.6399 -4.1353 4.6971 H 1 <1> 0.0671 67 H67 4.7290 -3.9680 3.3638 H 1 <1> 0.0654 68 H68 -0.8746 -0.7484 3.6602 H 1 <1> 0.0671 69 H69 -2.9112 -1.6150 2.5327 H 1 <1> 0.0651 70 H70 -3.4429 -4.0399 2.6206 H 1 <1> 0.0650 71 H71 -1.9377 -5.5982 3.8355 H 1 <1> 0.0651 72 H72 0.0990 -4.7316 4.9630 H 1 <1> 0.0671 73 H73 4.6825 2.2783 -3.6901 H 1 <1> 0.0516 74 H74 3.4515 3.0880 -4.7264 H 1 <1> 0.0516 75 H75 2.0951 3.6062 -2.7184 H 1 <1> 0.0282 76 H76 3.3151 2.7849 -1.6781 H 1 <1> 0.0282 77 H77 3.6427 5.2325 -1.6895 H 1 <1> 0.0230 78 H78 5.0430 4.3978 -2.4311 H 1 <1> 0.0230 79 H79 3.8231 5.2191 -3.4714 H 1 <1> 0.0230 80 H80 1.7112 1.8434 -5.5472 H 1 <1> 0.0571 81 H81 1.4345 0.1552 -4.9828 H 1 <1> 0.0571 82 H82 0.2062 -0.2185 -2.8105 H 1 <1> 0.0654 83 H83 -1.7306 0.5509 -1.4590 H 1 <1> 0.0671 84 H84 -1.5207 4.4080 -3.3536 H 1 <1> 0.0671 85 H85 0.4163 3.6385 -4.7051 H 1 <1> 0.0654 86 H86 -4.1350 4.5625 -3.1979 H 1 <1> 0.0671 87 H87 -6.4163 4.1523 -4.0908 H 1 <1> 0.0651 88 H88 -7.6427 2.0854 -3.4633 H 1 <1> 0.0650 89 H89 -6.5876 0.4284 -1.9430 H 1 <1> 0.0651 90 H90 -4.3062 0.8384 -1.0501 H 1 <1> 0.0671 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 1 5 1 5 5 6 1 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 11 ar 11 11 6 ar 12 9 12 1 13 12 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 13 ar 20 1 19 1 21 19 20 2 22 19 21 1 23 21 51 1 24 21 22 1 25 22 52 1 26 22 23 1 27 23 53 1 28 23 24 1 29 24 54 1 30 24 21 1 31 24 25 1 32 25 26 1 33 25 27 1 34 23 28 1 35 28 29 1 36 28 30 1 37 22 31 1 38 31 32 2 39 31 33 1 40 33 34 1 41 34 35 1 42 35 36 1 43 33 37 1 44 37 38 1 45 38 39 ar 46 39 40 ar 47 40 41 ar 48 41 42 ar 49 42 43 ar 50 43 38 ar 51 41 44 1 52 44 45 1 53 45 46 ar 54 46 47 ar 55 47 48 ar 56 48 49 ar 57 49 50 ar 58 50 45 ar 59 2 55 1 60 2 56 1 61 3 57 1 62 3 58 1 63 4 59 1 64 4 60 1 65 4 61 1 66 5 62 1 67 5 63 1 68 7 64 1 69 8 65 1 70 10 66 1 71 11 67 1 72 14 68 1 73 15 69 1 74 16 70 1 75 17 71 1 76 18 72 1 77 34 73 1 78 34 74 1 79 35 75 1 80 35 76 1 81 36 77 1 82 36 78 1 83 36 79 1 84 37 80 1 85 37 81 1 86 39 82 1 87 40 83 1 88 42 84 1 89 43 85 1 90 46 86 1 91 47 87 1 92 48 88 1 93 49 89 1 94 50 90 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 29 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:50 2004 @MOLECULE 26 29 1 45 48 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -2.3654 2.7422 2.4525 F 1 <1> -0.2270 2 C2 -1.4820 1.9817 1.7715 C.2 1 <1> 0.1439 3 C3 -0.1673 2.1107 1.9964 C.2 1 <1> 0.0605 4 N4 0.7470 1.3591 1.3263 N.am 1 <1> -0.2188 5 C5 0.3755 0.4398 0.3955 C.2 1 <1> 0.0650 6 C6 1.2755 -0.3012 -0.2653 C.2 1 <1> -0.0218 7 C7 2.7087 -0.0970 0.0424 C.2 1 <1> -0.0434 8 C8 3.0802 0.8075 0.9587 C.2 1 <1> 0.0654 9 C9 2.0198 1.5825 1.6408 C.2 1 <1> 0.2507 10 O10 2.3124 2.4237 2.4891 O.2 1 <1> -0.3236 11 C11 4.5087 1.0249 1.2791 C.2 1 <1> 0.0835 12 O12 4.8250 1.8268 2.1424 O.co2 1 <1> -0.5386 13 O13 5.4405 0.3513 0.6307 O.co2 1 <1> -0.5386 14 C14 0.8396 -1.3161 -1.2949 C.3 1 <1> -0.0158 15 C15 1.8510 -1.8217 -2.2652 C.3 1 <1> -0.0460 16 C16 0.7771 -0.8960 -2.7230 C.3 1 <1> -0.0460 17 C17 -1.0645 0.2563 0.1076 C.2 1 <1> -0.0120 18 C18 -1.9594 1.0004 0.7717 C.2 1 <1> 0.0666 19 N19 -3.2899 0.8557 0.5301 N.pl3 1 <1> -0.3166 20 C20 -3.6946 -0.5540 0.6295 C.3 1 <1> 0.0638 21 C21 -5.0145 -0.6287 -0.1604 C.3 1 <1> -0.0036 22 C22 -4.9279 0.5087 -1.1949 C.3 1 <1> 0.0107 23 C23 -3.6225 1.2479 -0.8470 C.3 1 <1> 0.0264 24 N24 -5.1100 -1.9234 -0.8500 N.4 1 <1> 0.2221 25 C25 -1.5184 -0.7539 -0.9188 C.3 1 <1> -0.0409 26 H26 -5.8549 -0.4557 0.5086 H 1 <1> 0.0869 27 H27 0.1773 2.8346 2.7333 H 1 <1> 0.0825 28 H28 3.4642 -0.6840 -0.4778 H 1 <1> 0.0624 29 H29 0.0689 -1.9839 -0.8826 H 1 <1> 0.0345 30 H30 2.8900 -1.4638 -2.2163 H 1 <1> 0.0271 31 H31 1.8315 -2.8740 -2.5848 H 1 <1> 0.0271 32 H32 1.0212 0.1419 -2.9933 H 1 <1> 0.0271 33 H33 -0.0373 -1.2683 -3.3619 H 1 <1> 0.0271 34 H34 -2.9423 -1.2144 0.1737 H 1 <1> 0.0558 35 H35 -3.8630 -0.8441 1.6771 H 1 <1> 0.0558 36 H36 -4.8748 0.1085 -2.2181 H 1 <1> 0.0339 37 H37 -5.7853 1.1917 -1.1034 H 1 <1> 0.0339 38 H38 -2.8118 0.9448 -1.5259 H 1 <1> 0.0504 39 H39 -3.7674 2.3371 -0.8986 H 1 <1> 0.0504 40 H40 -5.1660 -2.6582 -0.1622 H 1 <1> 0.1997 41 H41 -5.9385 -1.9470 -1.4237 H 1 <1> 0.1997 42 H42 -4.2923 -2.0699 -1.4209 H 1 <1> 0.1997 43 H43 -0.6356 -1.2539 -1.3440 H 1 <1> 0.0268 44 H44 -2.1628 -1.5080 -0.4434 H 1 <1> 0.0268 45 H45 -2.0669 -0.2474 -1.7266 H 1 <1> 0.0268 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 5 6 2 6 6 7 1 7 7 8 2 8 8 9 1 9 9 4 1 10 9 10 2 11 8 11 1 12 11 12 1 13 11 13 1 14 6 14 1 15 14 15 1 16 15 16 1 17 16 14 1 18 5 17 1 19 17 18 2 20 18 2 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 26 1 25 21 22 1 26 22 23 1 27 23 19 1 28 21 24 1 29 17 25 1 30 3 27 1 31 7 28 1 32 14 29 1 33 15 30 1 34 15 31 1 35 16 32 1 36 16 33 1 37 20 34 1 38 20 35 1 39 22 36 1 40 22 37 1 41 23 38 1 42 23 39 1 43 24 40 1 44 24 41 1 45 24 42 1 46 25 43 1 47 25 44 1 48 25 45 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 8 8 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:50 2004 @MOLECULE 8 8 1 18 18 1 0 0 SMALL GASTEIGER @ATOM 1 S1 0.4127 -1.1615 -1.3411 S.3 1 <1> -0.0968 2 C2 1.5373 -0.1125 -0.3677 C.3 1 <1> 0.0062 3 C3 0.7784 0.5806 0.7791 C.3 1 <1> -0.0263 4 C4 -0.5049 1.2759 0.2881 C.3 1 <1> 0.0280 5 N5 -1.4835 0.2770 -0.1652 N.2 1 <1> -0.2873 6 C6 -1.2577 -0.8177 -0.8674 C.2 1 <1> 0.1445 7 N7 -2.2735 -1.6525 -1.2149 N.pl3 1 <1> -0.3219 8 C8 2.6785 -0.9543 0.1959 C.3 1 <1> -0.0540 9 H9 1.9719 0.6545 -1.0255 H 1 <1> 0.0399 10 H10 0.4962 -0.1706 1.5314 H 1 <1> 0.0289 11 H11 1.4290 1.3416 1.2347 H 1 <1> 0.0289 12 H12 -0.9487 1.8560 1.1106 H 1 <1> 0.0461 13 H13 -0.2653 1.9419 -0.5539 H 1 <1> 0.0461 14 H14 -3.2391 -1.4352 -0.9298 H 1 <1> 0.1730 15 H15 -2.0772 -2.5021 -1.7632 H 1 <1> 0.1730 16 H16 3.3473 -0.3054 0.7804 H 1 <1> 0.0239 17 H17 2.2764 -1.7392 0.8533 H 1 <1> 0.0239 18 H18 3.2499 -1.4100 -0.6261 H 1 <1> 0.0239 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 6 1 1 7 6 7 1 8 2 8 1 9 2 9 1 10 3 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 7 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 18 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 16 15 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:50 2004 @MOLECULE 16 15 1 50 49 1 0 0 SMALL GASTEIGER @ATOM 1 C1 -7.1049 -1.1044 -3.0184 C.3 1 <1> -0.0605 2 C2 -5.5674 -1.9591 -2.8220 C.3 1 <1> -0.0154 3 C3 -4.8488 -1.4357 -1.5792 C.3 1 <1> -0.0324 4 N4 -3.4294 -1.8132 -1.6384 N.4 1 <1> 0.2331 5 C5 -2.7056 -1.1739 -0.5301 C.3 1 <1> -0.0322 6 C6 -1.2240 -1.0624 -0.8864 C.3 1 <1> -0.0125 7 C7 -0.5594 -0.0249 0.0173 C.3 1 <1> -0.0481 8 C8 0.9119 0.1192 -0.3689 C.3 1 <1> -0.0481 9 C9 1.5873 1.1235 0.5639 C.3 1 <1> -0.0125 10 C10 3.0473 1.3014 0.1496 C.3 1 <1> -0.0322 11 N11 3.7996 1.9114 1.2554 N.4 1 <1> 0.2331 12 C12 5.1443 2.2791 0.7891 C.3 1 <1> -0.0324 13 C13 5.9350 1.0125 0.4647 C.3 1 <1> -0.0154 14 C14 7.6618 1.3954 0.3992 C.3 1 <1> -0.0605 15 C15 3.0963 3.1152 1.7213 C.3 1 <1> -0.0431 16 C16 -3.3057 -3.2738 -1.5266 C.3 1 <1> -0.0431 17 H17 -7.6153 -1.4869 -3.9146 H 1 <1> 0.0232 18 H18 -7.7449 -1.2771 -2.1406 H 1 <1> 0.0232 19 H19 -6.9219 -0.0269 -3.1430 H 1 <1> 0.0232 20 H20 -5.7525 -3.0364 -2.6989 H 1 <1> 0.0314 21 H21 -4.9295 -1.7862 -3.7013 H 1 <1> 0.0314 22 H22 -4.9241 -0.3391 -1.5389 H 1 <1> 0.0814 23 H23 -5.2968 -1.8758 -0.6762 H 1 <1> 0.0814 24 H24 -3.0342 -1.5216 -2.5186 H 1 <1> 0.2030 25 H25 -3.1067 -0.1646 -0.3556 H 1 <1> 0.0814 26 H26 -2.8078 -1.7809 0.3815 H 1 <1> 0.0814 27 H27 -0.7301 -2.0337 -0.7363 H 1 <1> 0.0317 28 H28 -1.1151 -0.7442 -1.9337 H 1 <1> 0.0317 29 H29 -1.0564 0.9488 -0.1044 H 1 <1> 0.0267 30 H30 -0.6219 -0.3494 1.0665 H 1 <1> 0.0267 31 H31 1.4194 -0.8521 -0.2738 H 1 <1> 0.0267 32 H32 0.9920 0.4845 -1.4033 H 1 <1> 0.0267 33 H33 1.0774 2.0958 0.4973 H 1 <1> 0.0317 34 H34 1.5536 0.7524 1.5988 H 1 <1> 0.0317 35 H35 3.4904 0.3224 -0.0850 H 1 <1> 0.0814 36 H36 3.1081 1.9608 -0.7287 H 1 <1> 0.0814 37 H37 3.8693 1.2605 2.0219 H 1 <1> 0.2030 38 H38 5.0687 2.8941 -0.1197 H 1 <1> 0.0814 39 H39 5.6726 2.8367 1.5764 H 1 <1> 0.0814 40 H40 5.7672 0.2575 1.2468 H 1 <1> 0.0314 41 H41 5.6209 0.6166 -0.5123 H 1 <1> 0.0314 42 H42 8.2232 0.4788 0.1653 H 1 <1> 0.0232 43 H43 7.8510 2.1416 -0.3865 H 1 <1> 0.0232 44 H44 7.9974 1.7824 1.3726 H 1 <1> 0.0232 45 H45 2.0918 2.8314 2.0682 H 1 <1> 0.0777 46 H46 3.6476 3.5722 2.5562 H 1 <1> 0.0777 47 H47 2.9998 3.8362 0.8962 H 1 <1> 0.0777 48 H48 -3.8497 -3.7440 -2.3590 H 1 <1> 0.0777 49 H49 -2.2466 -3.5658 -1.5805 H 1 <1> 0.0777 50 H50 -3.7410 -3.6154 -0.5759 H 1 <1> 0.0777 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 11 15 1 15 4 16 1 16 1 17 1 17 1 18 1 18 1 19 1 19 2 20 1 20 2 21 1 21 3 22 1 22 3 23 1 23 4 24 1 24 5 25 1 25 5 26 1 26 6 27 1 27 6 28 1 28 7 29 1 29 7 30 1 30 8 31 1 31 8 32 1 32 9 33 1 33 9 34 1 34 10 35 1 35 10 36 1 36 11 37 1 37 12 38 1 38 12 39 1 39 13 40 1 40 13 41 1 41 14 42 1 42 14 43 1 43 14 44 1 44 15 45 1 45 15 46 1 46 15 47 1 47 16 48 1 48 16 49 1 49 16 50 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 25 26 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:50 2004 @MOLECULE 25 26 1 55 56 1 0 0 SMALL GASTEIGER @ATOM 1 N1 5.2355 -0.4071 1.0145 N.pl3 1 <1> -0.2696 2 C2 6.0370 0.0277 2.0235 C.2 1 <1> 0.0783 3 N3 5.3833 0.9366 2.7229 N.2 1 <1> -0.2692 4 C4 4.1180 1.0920 2.1442 C.2 1 <1> 0.1493 5 C5 4.0517 0.2571 1.0981 C.2 1 <1> 0.1570 6 C6 2.7982 0.2342 0.3116 C.2 1 <1> 0.2616 7 N7 1.8158 1.0451 0.6939 N.am 1 <1> -0.1964 8 C8 1.9413 1.8527 1.7431 C.2 1 <1> 0.3201 9 N9 3.0605 1.8863 2.4610 N.am 1 <1> -0.2206 10 C10 3.1557 2.7945 3.6129 C.3 1 <1> 0.0389 11 C11 3.6527 4.1593 3.1449 C.3 1 <1> -0.0430 12 O12 0.9878 2.5958 2.0611 O.2 1 <1> -0.3161 13 C13 0.5563 1.0487 -0.0641 C.3 1 <1> 0.0459 14 C14 -0.4176 0.0513 0.5616 C.3 1 <1> -0.0304 15 C15 -1.7098 0.0215 -0.2534 C.3 1 <1> -0.0509 16 C16 -2.7008 -0.9419 0.3981 C.3 1 <1> -0.0504 17 C17 -3.9757 -1.0063 -0.4418 C.3 1 <1> -0.0245 18 C18 -4.8853 -2.1096 0.0969 C.3 1 <1> 0.0605 19 O19 -4.1210 -3.3011 0.2994 O.3 1 <1> -0.3891 20 C20 -5.4942 -1.6643 1.4234 C.3 1 <1> -0.0363 21 C21 -6.0004 -2.3852 -0.9077 C.3 1 <1> -0.0363 22 O22 2.6696 -0.5082 -0.6606 O.2 1 <1> -0.3293 23 C23 5.5876 -1.4192 0.0082 C.3 1 <1> 0.0352 24 C24 6.2681 -0.7409 -1.1799 C.3 1 <1> -0.0342 25 C25 6.5924 -1.7851 -2.2445 C.3 1 <1> -0.0633 26 H26 7.0508 -0.3170 2.2218 H 1 <1> 0.0999 27 H27 2.1650 2.9158 4.0752 H 1 <1> 0.0540 28 H28 3.8661 2.3902 4.3490 H 1 <1> 0.0540 29 H29 3.7210 4.8323 4.0123 H 1 <1> 0.0251 30 H30 4.6490 4.0597 2.6895 H 1 <1> 0.0251 31 H31 2.9479 4.5853 2.4157 H 1 <1> 0.0251 32 H32 0.1062 2.0519 -0.0348 H 1 <1> 0.0549 33 H33 0.7474 0.7536 -1.1064 H 1 <1> 0.0549 34 H34 0.0270 -0.9548 0.5609 H 1 <1> 0.0287 35 H35 -0.6534 0.3564 1.5918 H 1 <1> 0.0287 36 H36 -2.1563 1.0264 -0.2815 H 1 <1> 0.0266 37 H37 -1.4979 -0.3235 -1.2761 H 1 <1> 0.0266 38 H38 -2.2605 -1.9483 0.4545 H 1 <1> 0.0266 39 H39 -2.9570 -0.5875 1.4074 H 1 <1> 0.0266 40 H40 -4.5089 -0.0459 -0.3848 H 1 <1> 0.0293 41 H41 -3.7222 -1.2330 -1.4879 H 1 <1> 0.0293 42 H42 -4.6926 -3.9821 0.6341 H 1 <1> 0.2101 43 H43 -6.1471 -2.4636 1.8040 H 1 <1> 0.0257 44 H44 -4.6970 -1.4734 2.1568 H 1 <1> 0.0257 45 H45 -6.0927 -0.7535 1.2744 H 1 <1> 0.0257 46 H46 -6.6501 -3.1800 -0.5125 H 1 <1> 0.0257 47 H47 -6.6000 -1.4759 -1.0614 H 1 <1> 0.0257 48 H48 -5.5701 -2.7169 -1.8641 H 1 <1> 0.0257 49 H49 6.2812 -2.1532 0.4442 H 1 <1> 0.0537 50 H50 4.6777 -1.9266 -0.3448 H 1 <1> 0.0537 51 H51 5.5955 0.0133 -1.6143 H 1 <1> 0.0283 52 H52 7.2037 -0.2646 -0.8518 H 1 <1> 0.0283 53 H53 7.0817 -1.2888 -3.0956 H 1 <1> 0.0230 54 H54 7.2744 -2.5427 -1.8313 H 1 <1> 0.0230 55 H55 5.6662 -2.2648 -2.5938 H 1 <1> 0.0230 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 4 1 11 9 10 1 12 10 11 1 13 8 12 2 14 7 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 18 20 1 22 18 21 1 23 6 22 2 24 1 23 1 25 23 24 1 26 24 25 1 27 2 26 1 28 10 27 1 29 10 28 1 30 11 29 1 31 11 30 1 32 11 31 1 33 13 32 1 34 13 33 1 35 14 34 1 36 14 35 1 37 15 36 1 38 15 37 1 39 16 38 1 40 16 39 1 41 17 40 1 42 17 41 1 43 19 42 1 44 20 43 1 45 20 44 1 46 20 45 1 47 21 46 1 48 21 47 1 49 21 48 1 50 23 49 1 51 23 50 1 52 24 51 1 53 24 52 1 54 25 53 1 55 25 54 1 56 25 55 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 82 84 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:50 2004 @MOLECULE 82 84 1 144 146 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -8.3310 -1.9337 -4.8151 S.3 1 <1> 0.2119 2 O2 -7.5905 -3.1286 -5.0771 O.co2 1 <1> -0.3742 3 O3 -9.2723 -2.1765 -3.7664 O.co2 1 <1> -0.3742 4 O4 -7.3421 -0.7884 -4.3781 O.3 1 <1> -0.2855 5 C5 -6.6145 -1.1311 -3.1956 C.3 1 <1> 0.0951 6 C6 -5.6759 0.0161 -2.8246 C.3 1 <1> 0.1547 7 O7 -6.4446 1.1882 -2.5414 O.3 1 <1> -0.3790 8 C8 -4.8721 -0.3656 -1.6047 C.2 1 <1> 0.2248 9 O9 -5.0116 -1.4786 -1.0999 O.2 1 <1> -0.3356 10 N10 -4.0133 0.5015 -1.0761 N.am 1 <1> -0.2846 11 C11 -3.1987 0.1144 0.0848 C.3 1 <1> 0.1151 12 C12 -3.5386 1.0177 1.2694 C.3 1 <1> -0.0182 13 C13 -5.0078 0.8322 1.6463 C.3 1 <1> -0.0441 14 C14 -5.3601 1.7705 2.7970 C.3 1 <1> -0.0626 15 C15 -5.8866 1.1534 0.4407 C.3 1 <1> -0.0626 16 C16 -1.7350 0.2609 -0.2562 C.2 1 <1> 0.2190 17 O17 -1.4005 0.6896 -1.3594 O.2 1 <1> -0.3360 18 N18 -0.8076 -0.0737 0.6365 N.am 1 <1> -0.2828 19 C19 0.6163 0.1103 0.3211 C.3 1 <1> 0.1400 20 C20 1.2815 0.9887 1.3970 C.3 1 <1> 0.0970 21 O21 1.4353 2.3595 1.0200 O.3 1 <1> -0.2953 22 C22 2.4937 3.0458 1.5010 C.2 1 <1> 0.2804 23 C23 3.1481 4.1368 0.6876 C.3 1 <1> 0.1383 24 N24 4.5758 4.1091 1.0362 N.am 1 <1> -0.2804 25 C25 5.6801 4.0671 0.3010 C.2 1 <1> 0.2198 26 C26 5.7061 4.2739 -1.1956 C.3 1 <1> 0.1217 27 N27 6.6547 3.6215 -2.1101 N.am 1 <1> -0.2735 28 C28 7.0005 2.5370 -2.7960 C.2 1 <1> 0.2215 29 C29 7.6096 1.1839 -2.5099 C.3 1 <1> 0.1205 30 N30 6.8968 0.3797 -3.5134 N.am 1 <1> -0.2450 31 C31 7.2477 -0.2635 -4.7878 C.3 1 <1> 0.1393 32 C32 6.5920 -1.6377 -5.0183 C.3 1 <1> -0.0028 33 C33 6.7125 -2.5536 -3.7861 C.3 1 <1> -0.0163 34 C34 6.0488 -1.9332 -2.5426 C.3 1 <1> 0.1153 35 N35 4.6185 -2.2167 -2.8159 N.am 1 <1> -0.2849 36 C36 3.5418 -2.4847 -2.0846 C.2 1 <1> 0.2189 37 C37 3.2437 -2.6992 -0.6199 C.3 1 <1> 0.1150 38 N38 1.9868 -1.9435 -0.5203 N.am 1 <1> -0.2848 39 C39 1.3312 -1.2184 0.3816 C.2 1 <1> 0.2213 40 O40 1.3010 -1.7379 1.4961 O.2 1 <1> -0.3359 41 C41 3.0769 -4.1749 -0.2601 C.3 1 <1> -0.0179 42 C42 2.6265 -4.2965 1.1950 C.3 1 <1> -0.0218 43 C43 2.5078 -5.7731 1.5697 C.3 1 <1> 0.0577 44 N44 2.0284 -5.8902 2.9543 N.pl3 1 <1> -0.2383 45 C45 1.8843 -7.1174 3.5225 C.cat 1 <1> 0.3211 46 N46 2.2126 -8.2013 2.8445 N.pl3 1 <1> -0.2516 47 N47 1.4021 -7.2279 4.7894 N.pl3 1 <1> -0.2516 48 O48 2.5303 -2.5832 -2.7773 O.2 1 <1> -0.3360 49 C49 6.2316 -0.7720 -3.5014 C.2 1 <1> 0.2233 50 O50 5.6104 -0.9552 -4.5471 O.2 1 <1> -0.3358 51 O51 6.8865 0.6132 -5.8583 O.3 1 <1> -0.3703 52 C52 9.1248 1.1649 -2.7058 C.3 1 <1> -0.0179 53 C53 9.7958 0.6398 -1.4374 C.3 1 <1> -0.0441 54 C54 11.3112 0.6678 -1.6147 C.3 1 <1> -0.0626 55 C55 9.4059 1.5204 -0.2537 C.3 1 <1> -0.0626 56 O56 6.7578 2.6717 -3.9942 O.2 1 <1> -0.3358 57 C57 7.6912 4.6241 -2.3954 C.3 1 <1> 0.0188 58 C58 4.3021 3.9651 -1.7135 C.3 1 <1> 0.0072 59 C59 3.5660 5.2577 -1.9736 C.ar 1 <1> -0.0375 60 C60 3.9598 6.4312 -1.3196 C.ar 1 <1> -0.0494 61 C61 3.2773 7.6296 -1.5607 C.ar 1 <1> -0.0282 62 C62 2.2010 7.6544 -2.4557 C.ar 1 <1> 0.0649 63 C63 1.8072 6.4808 -3.1097 C.ar 1 <1> -0.0282 64 C64 2.4897 5.2824 -2.8686 C.ar 1 <1> -0.0494 65 O65 1.5332 8.8271 -2.6917 O.3 1 <1> -0.3750 66 O66 6.7467 3.8466 0.8724 O.2 1 <1> -0.3360 67 C67 2.9704 3.8526 -0.8032 C.3 1 <1> -0.0094 68 C68 1.5104 4.0676 -1.1916 C.3 1 <1> -0.0596 69 C69 3.3675 2.4087 -1.0966 C.3 1 <1> -0.0596 70 O70 2.9281 2.7804 2.6097 O.2 1 <1> -0.2939 71 C71 2.6435 0.4060 1.7633 C.3 1 <1> -0.0367 72 O72 -9.0987 -1.4953 -6.1186 O.co2 1 <1> -0.3742 73 H73 -5.0020 0.2163 -3.6550 H 1 <1> 0.0729 74 H74 -3.4085 -0.9207 0.3460 H 1 <1> 0.0664 75 H75 0.7535 0.5598 -0.6601 H 1 <1> 0.0688 76 H76 0.7108 0.9286 2.3213 H 1 <1> 0.0609 77 H77 2.7209 5.1023 0.9506 H 1 <1> 0.0728 78 H78 5.7845 5.3454 -1.3673 H 1 <1> 0.0670 79 H79 7.4251 0.8463 -1.4922 H 1 <1> 0.0667 80 H80 8.3275 -0.3900 -4.8288 H 1 <1> 0.0863 81 H81 6.5051 -1.9736 -1.5558 H 1 <1> 0.0664 82 H82 4.0233 -2.3079 0.0303 H 1 <1> 0.0664 83 H83 -7.3137 -1.3022 -2.3639 H 1 <1> 0.0585 84 H84 -6.0163 -2.0366 -3.3750 H 1 <1> 0.0585 85 H85 -5.8550 1.8968 -2.3117 H 1 <1> 0.2107 86 H86 -3.9217 1.4168 -1.4683 H 1 <1> 0.1797 87 H87 -2.9129 0.7506 2.1337 H 1 <1> 0.0296 88 H88 -3.3713 2.0700 0.9962 H 1 <1> 0.0296 89 H89 -5.1876 -0.2107 1.9463 H 1 <1> 0.0296 90 H90 -6.4185 1.6307 3.0619 H 1 <1> 0.0232 91 H91 -4.7378 1.5387 3.6739 H 1 <1> 0.0232 92 H92 -5.2025 2.8152 2.4908 H 1 <1> 0.0232 93 H93 -5.6264 0.4731 -0.3836 H 1 <1> 0.0232 94 H94 -6.9461 1.0123 0.7006 H 1 <1> 0.0232 95 H95 -5.7147 2.1905 0.1169 H 1 <1> 0.0232 96 H96 -1.0790 -0.4504 1.5222 H 1 <1> 0.1798 97 H97 4.7492 4.1250 2.0209 H 1 <1> 0.1801 98 H98 5.5235 -1.4955 -5.2374 H 1 <1> 0.0312 99 H99 7.0857 -2.1355 -5.8659 H 1 <1> 0.0312 100 H100 6.2183 -3.5131 -3.9983 H 1 <1> 0.0295 101 H101 7.7763 -2.7211 -3.5619 H 1 <1> 0.0295 102 H102 4.4135 -2.2026 -3.7946 H 1 <1> 0.1797 103 H103 1.4770 -1.9872 -1.3795 H 1 <1> 0.1797 104 H104 2.3152 -4.6331 -0.9080 H 1 <1> 0.0294 105 H105 4.0364 -4.6990 -0.3808 H 1 <1> 0.0294 106 H106 3.3659 -3.8200 1.8554 H 1 <1> 0.0294 107 H107 1.6450 -3.8167 1.3230 H 1 <1> 0.0294 108 H108 1.7901 -6.2711 0.9012 H 1 <1> 0.0626 109 H109 3.4920 -6.2581 1.4915 H 1 <1> 0.0626 110 H110 1.8016 -5.0429 3.4942 H 1 <1> 0.2427 111 H111 2.1035 -9.1307 3.2748 H 1 <1> 0.2394 112 H112 2.5779 -8.1177 1.8851 H 1 <1> 0.2394 113 H113 1.1459 -6.3822 5.3185 H 1 <1> 0.2394 114 H114 1.2931 -8.1573 5.2197 H 1 <1> 0.2394 115 H115 7.1115 0.2016 -6.6844 H 1 <1> 0.2122 116 H116 9.3841 0.5035 -3.5456 H 1 <1> 0.0296 117 H117 9.4880 2.1839 -2.9049 H 1 <1> 0.0296 118 H118 9.4622 -0.3890 -1.2370 H 1 <1> 0.0296 119 H119 11.7861 0.2885 -0.6979 H 1 <1> 0.0232 120 H120 11.6019 0.0269 -2.4601 H 1 <1> 0.0232 121 H121 11.6491 1.6994 -1.7926 H 1 <1> 0.0232 122 H122 8.3129 1.4947 -0.1329 H 1 <1> 0.0232 123 H123 9.8768 1.1428 0.6659 H 1 <1> 0.0232 124 H124 9.7215 2.5579 -0.4380 H 1 <1> 0.0232 125 H125 8.4331 4.1873 -3.0801 H 1 <1> 0.0481 126 H126 7.2389 5.5059 -2.8727 H 1 <1> 0.0481 127 H127 8.1945 4.9192 -1.4629 H 1 <1> 0.0481 128 H128 4.3677 3.3974 -2.6534 H 1 <1> 0.0347 129 H129 3.7469 3.3841 -0.9624 H 1 <1> 0.0347 130 H130 4.7931 6.4120 -0.6266 H 1 <1> 0.0659 131 H131 3.5822 8.5383 -1.0544 H 1 <1> 0.0678 132 H132 0.9739 6.5000 -3.8027 H 1 <1> 0.0678 133 H133 2.1848 4.3737 -3.3749 H 1 <1> 0.0659 134 H134 1.9269 9.5174 -2.1712 H 1 <1> 0.1944 135 H135 3.6156 4.5224 -1.3905 H 1 <1> 0.0328 136 H136 1.3913 3.8611 -2.2655 H 1 <1> 0.0233 137 H137 0.8658 3.3825 -0.6215 H 1 <1> 0.0233 138 H138 1.2189 5.1094 -0.9928 H 1 <1> 0.0233 139 H139 4.4205 2.2624 -0.8140 H 1 <1> 0.0233 140 H140 2.7405 1.7207 -0.5106 H 1 <1> 0.0233 141 H141 3.2524 2.1988 -2.1702 H 1 <1> 0.0233 142 H142 3.1095 1.0404 2.5317 H 1 <1> 0.0254 143 H143 2.5209 -0.6108 2.1645 H 1 <1> 0.0254 144 H144 3.2927 0.3832 0.8757 H 1 <1> 0.0254 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 1 6 6 73 1 7 6 7 1 8 6 8 1 9 8 9 2 10 8 10 1 11 10 11 1 12 11 74 1 13 11 12 1 14 12 13 1 15 13 14 1 16 13 15 1 17 11 16 1 18 16 17 2 19 16 18 1 20 18 19 1 21 19 75 1 22 19 20 1 23 20 76 1 24 20 21 1 25 21 22 1 26 22 23 1 27 23 77 1 28 23 24 1 29 24 25 1 30 25 26 1 31 26 78 1 32 26 27 1 33 27 28 1 34 28 29 1 35 29 79 1 36 29 30 1 37 30 31 1 38 31 80 1 39 31 32 1 40 32 33 1 41 33 34 1 42 34 81 1 43 34 35 1 44 35 36 1 45 36 37 1 46 37 82 1 47 37 38 1 48 38 39 1 49 39 19 1 50 39 40 2 51 37 41 1 52 41 42 1 53 42 43 1 54 43 44 1 55 44 45 1 56 45 46 1 57 45 47 1 58 36 48 2 59 34 49 1 60 49 30 1 61 49 50 2 62 31 51 1 63 29 52 1 64 52 53 1 65 53 54 1 66 53 55 1 67 28 56 2 68 27 57 1 69 26 58 1 70 58 59 1 71 59 60 ar 72 60 61 ar 73 61 62 ar 74 62 63 ar 75 63 64 ar 76 64 59 ar 77 62 65 1 78 25 66 2 79 23 67 1 80 67 68 1 81 67 69 1 82 22 70 2 83 20 71 1 84 1 72 1 85 5 83 1 86 5 84 1 87 7 85 1 88 10 86 1 89 12 87 1 90 12 88 1 91 13 89 1 92 14 90 1 93 14 91 1 94 14 92 1 95 15 93 1 96 15 94 1 97 15 95 1 98 18 96 1 99 24 97 1 100 32 98 1 101 32 99 1 102 33 100 1 103 33 101 1 104 35 102 1 105 38 103 1 106 41 104 1 107 41 105 1 108 42 106 1 109 42 107 1 110 43 108 1 111 43 109 1 112 44 110 1 113 46 111 1 114 46 112 1 115 47 113 1 116 47 114 1 117 51 115 1 118 52 116 1 119 52 117 1 120 53 118 1 121 54 119 1 122 54 120 1 123 54 121 1 124 55 122 1 125 55 123 1 126 55 124 1 127 57 125 1 128 57 126 1 129 57 127 1 130 58 128 1 131 58 129 1 132 60 130 1 133 61 131 1 134 63 132 1 135 64 133 1 136 65 134 1 137 67 135 1 138 68 136 1 139 68 137 1 140 68 138 1 141 69 139 1 142 69 140 1 143 69 141 1 144 71 142 1 145 71 143 1 146 71 144 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 28 31 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:50 2004 @MOLECULE 28 31 1 45 48 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -0.2184 0.8487 -0.3755 S.o2 1 <1> 0.0376 2 O2 -0.5516 1.8945 -1.2920 O.2 1 <1> -0.2101 3 O3 0.7690 -0.0030 -0.9624 O.2 1 <1> -0.2101 4 N4 0.4148 1.5456 1.0996 N.am 1 <1> -0.2217 5 C5 1.7637 2.0746 0.8520 C.3 1 <1> 0.0952 6 C6 2.3524 2.6011 2.1600 C.3 1 <1> -0.0005 7 C7 2.6197 1.4445 3.0932 C.2 1 <1> -0.0301 8 C8 1.9034 1.1191 4.1780 C.2 1 <1> 0.0054 9 N9 2.4273 0.0202 4.7842 N.pl3 1 <1> -0.3080 10 C10 3.5623 -0.4131 4.0587 C.ar 1 <1> 0.0512 11 C11 3.7207 0.4623 2.9777 C.ar 1 <1> -0.0050 12 C12 4.7754 0.2772 2.0758 C.ar 1 <1> -0.0605 13 C13 5.6717 -0.7833 2.2549 C.ar 1 <1> -0.0689 14 C14 5.5132 -1.6587 3.3360 C.ar 1 <1> -0.0673 15 C15 4.4585 -1.4736 4.2378 C.ar 1 <1> -0.0419 16 C16 1.6869 3.1984 -0.1537 C.2 1 <1> 0.0709 17 O17 0.9608 4.1561 0.0560 O.co2 1 <1> -0.5439 18 O18 2.4052 3.1445 -1.2598 O.co2 1 <1> -0.5439 19 C19 -1.7261 -0.1338 0.0083 C.ar 1 <1> 0.1101 20 C20 -2.9874 0.4717 -0.0402 C.ar 1 <1> -0.0225 21 C21 -4.1345 -0.2759 0.2518 C.ar 1 <1> -0.0108 22 C22 -4.0203 -1.6291 0.5922 C.ar 1 <1> -0.0127 23 C23 -2.7589 -2.2346 0.6407 C.ar 1 <1> -0.0481 24 C24 -1.6118 -1.4870 0.3487 C.ar 1 <1> -0.0299 25 C25 -5.1674 -2.3766 0.8842 C.ar 1 <1> -0.0501 26 C26 -6.4287 -1.7711 0.8357 C.ar 1 <1> -0.0575 27 C27 -6.5429 -0.4179 0.4953 C.ar 1 <1> -0.0575 28 C28 -5.3958 0.3297 0.2033 C.ar 1 <1> -0.0500 29 H29 -0.0666 1.5788 1.9755 H 1 <1> 0.2064 30 H30 2.4074 1.2806 0.4456 H 1 <1> 0.0626 31 H31 3.2997 3.1229 1.9594 H 1 <1> 0.0332 32 H32 1.6400 3.2883 2.6398 H 1 <1> 0.0332 33 H33 1.0242 1.6594 4.5257 H 1 <1> 0.0718 34 H34 2.0570 -0.4256 5.6357 H 1 <1> 0.1869 35 H35 4.8981 0.9550 1.2388 H 1 <1> 0.0581 36 H36 6.4883 -0.9266 1.5566 H 1 <1> 0.0575 37 H37 6.2072 -2.4798 3.4748 H 1 <1> 0.0576 38 H38 4.3358 -2.1514 5.0748 H 1 <1> 0.0599 39 H39 -3.0759 1.5194 -0.3039 H 1 <1> 0.0665 40 H40 -2.6704 -3.2823 0.9044 H 1 <1> 0.0645 41 H41 -0.6352 -1.9559 0.3862 H 1 <1> 0.0659 42 H42 -5.0790 -3.4243 1.1479 H 1 <1> 0.0644 43 H43 -7.3169 -2.3500 1.0617 H 1 <1> 0.0638 44 H44 -7.5195 0.0510 0.4578 H 1 <1> 0.0638 45 H45 -5.4842 1.3774 -0.0603 H 1 <1> 0.0644 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 8 9 1 9 9 10 1 10 10 11 ar 11 11 7 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 10 ar 17 5 16 1 18 16 17 1 19 16 18 1 20 1 19 1 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 19 ar 27 22 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 21 ar 32 4 29 1 33 5 30 1 34 6 31 1 35 6 32 1 36 8 33 1 37 9 34 1 38 12 35 1 39 13 36 1 40 14 37 1 41 15 38 1 42 20 39 1 43 23 40 1 44 24 41 1 45 25 42 1 46 26 43 1 47 27 44 1 48 28 45 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 30 32 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:51 2004 @MOLECULE 30 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<1> -0.0001 22 C22 -4.1260 -1.8454 -2.0808 C.3 1 <1> -0.0003 23 C23 -5.3845 -2.1134 -1.2569 C.3 1 <1> 0.0130 24 N24 -5.2954 -3.4474 -0.6459 N.4 1 <1> 0.2239 25 C25 -6.5968 -2.0511 -2.1550 C.2 1 <1> 0.0908 26 O26 -6.8769 -3.0003 -2.8683 O.co2 1 <1> -0.5407 27 O27 -7.3534 -0.9695 -2.1683 O.co2 1 <1> -0.5407 28 H28 0.8758 0.8733 1.3872 H 1 <1> 0.0896 29 H29 0.5320 0.5679 -2.4421 H 1 <1> 0.0711 30 H30 2.0049 1.8632 -1.2427 H 1 <1> 0.0673 31 H31 5.4004 -2.8206 -0.1825 H 1 <1> 0.1142 32 H32 2.8392 2.9583 1.7245 H 1 <1> 0.1020 33 H33 7.5057 1.6058 2.0389 H 1 <1> 0.1748 34 H34 8.4490 0.1521 1.6151 H 1 <1> 0.1748 35 H35 0.2347 3.2913 -0.9638 H 1 <1> 0.2101 36 H36 -1.7293 0.5339 -1.7464 H 1 <1> 0.2107 37 H37 -0.3054 -2.6974 -0.4204 H 1 <1> 0.0696 38 H38 -1.6768 -2.5603 -2.5583 H 1 <1> 0.0904 39 H39 -2.2518 -0.4040 -3.3996 H 1 <1> 0.2000 40 H40 -1.4669 0.3590 -2.1766 H 1 <1> 0.2000 41 H41 -0.6194 -0.5272 -3.2817 H 1 <1> 0.2000 42 H42 -2.9611 -2.3080 -0.3311 H 1 <1> 0.0326 43 H43 -3.0641 -0.5535 -0.7259 H 1 <1> 0.0326 44 H44 -4.3028 -0.9733 -2.7274 H 1 <1> 0.0324 45 H45 -3.9082 -2.7306 -2.6963 H 1 <1> 0.0324 46 H46 -5.4868 -1.3493 -0.4723 H 1 <1> 0.0896 47 H47 -6.1286 -3.6167 -0.1045 H 1 <1> 0.1999 48 H48 -5.2225 -4.1504 -1.3645 H 1 <1> 0.1999 49 H49 -4.4934 -3.4938 -0.0371 H 1 <1> 0.1999 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 1 9 8 9 2 10 9 1 1 11 6 10 1 12 1 11 1 13 11 28 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 29 1 18 14 15 1 19 15 30 1 20 15 11 1 21 15 16 1 22 14 17 1 23 13 18 2 24 18 19 1 25 19 20 1 26 19 21 1 27 21 22 1 28 22 23 1 29 23 24 1 30 23 25 1 31 25 26 1 32 25 27 1 33 4 31 1 34 9 32 1 35 10 33 1 36 10 34 1 37 16 35 1 38 17 36 1 39 18 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 20 41 1 44 21 42 1 45 21 43 1 46 22 44 1 47 22 45 1 48 23 46 1 49 24 47 1 50 24 48 1 51 24 49 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 48 47 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:51 2004 @MOLECULE 48 47 1 105 104 1 0 0 SMALL GASTEIGER @ATOM 1 N1 3.3217 1.4985 0.8890 N.4 1 <1> 0.2743 2 C2 4.4972 2.1706 0.3169 C.3 1 <1> 0.0590 3 N3 5.6521 1.9794 1.2061 N.am 1 <1> -0.2317 4 C4 6.8871 2.0691 0.7207 C.2 1 <1> 0.3379 5 O5 7.0619 2.3366 -0.4567 O.2 1 <1> -0.2945 6 O6 7.9473 1.8641 1.5309 O.3 1 <1> -0.3035 7 C7 9.2562 2.0060 0.9727 C.3 1 <1> 0.0522 8 C8 10.3024 1.6934 2.0416 C.3 1 <1> -0.0314 9 C9 11.7010 1.8875 1.4575 C.3 1 <1> -0.0540 10 C10 12.7461 1.5332 2.5115 C.3 1 <1> -0.0652 11 C11 2.3161 2.5035 1.2624 C.3 1 <1> 0.0590 12 N12 2.9524 3.5596 2.0628 N.am 1 <1> -0.2317 13 C13 2.2331 4.5918 2.4941 C.2 1 <1> 0.3379 14 O14 1.0403 4.6508 2.2448 O.2 1 <1> -0.2945 15 O15 2.8229 5.5744 3.2078 O.3 1 <1> -0.3035 16 C16 2.0024 6.6460 3.6804 C.3 1 <1> 0.0522 17 C17 2.8692 7.6615 4.4235 C.3 1 <1> -0.0314 18 C18 1.9862 8.7843 4.9662 C.3 1 <1> -0.0540 19 C19 2.8570 9.8209 5.6706 C.3 1 <1> -0.0652 20 C20 2.7502 0.5795 -0.1058 C.3 1 <1> 0.0204 21 C21 1.3258 0.2076 0.3035 C.3 1 <1> -0.0037 22 C22 0.8368 -0.9576 -0.5557 C.3 1 <1> -0.0286 23 C23 -0.6093 -1.2887 -0.1895 C.3 1 <1> 0.0239 24 N24 -1.0665 -2.4355 -0.9873 N.am 1 <1> -0.2927 25 C25 -2.3148 -2.8770 -0.8626 C.2 1 <1> 0.2773 26 O26 -3.0761 -2.3670 -0.0124 O.2 1 <1> -0.3316 27 N27 -2.7532 -3.8612 -1.6424 N.am 1 <1> -0.2389 28 C28 -1.9659 -4.2789 -2.8114 C.3 1 <1> 0.1139 29 N29 -0.7949 -5.0470 -2.3645 N.am 1 <1> -0.2506 30 C30 0.0864 -5.4939 -3.2546 C.2 1 <1> 0.3355 31 O31 -0.0769 -5.2665 -4.4420 O.2 1 <1> -0.2946 32 O32 1.1618 -6.1994 -2.8442 O.3 1 <1> -0.3035 33 C33 2.0820 -6.6592 -3.8375 C.3 1 <1> 0.0522 34 C34 3.2166 -7.4292 -3.1631 C.3 1 <1> -0.0314 35 C35 4.1999 -7.9206 -4.2245 C.3 1 <1> -0.0540 36 C36 5.3329 -8.6896 -3.5511 C.3 1 <1> -0.0652 37 C37 -4.0251 -4.5313 -1.3353 C.3 1 <1> 0.1139 38 N38 -5.1198 -3.8534 -2.0445 N.am 1 <1> -0.2506 39 C39 -6.3734 -4.2678 -1.8840 C.2 1 <1> 0.3355 40 O40 -6.6172 -5.1961 -1.1309 O.2 1 <1> -0.2946 41 O41 -7.3759 -3.6611 -2.5543 O.3 1 <1> -0.3035 42 C42 -8.7072 -4.1412 -2.3497 C.3 1 <1> 0.0522 43 C43 -9.6800 -3.3219 -3.1966 C.3 1 <1> -0.0314 44 C44 -11.1026 -3.8349 -2.9780 C.3 1 <1> -0.0540 45 C45 -12.0740 -3.0167 -3.8238 C.3 1 <1> -0.0652 46 C46 3.5949 -0.6698 -0.1808 C.2 1 <1> 0.0911 47 O47 3.7224 -1.3799 0.8031 O.co2 1 <1> -0.5407 48 O48 4.1953 -0.9938 -1.3108 O.co2 1 <1> -0.5407 49 H49 3.5930 0.9675 1.7017 H 1 <1> 0.2083 50 H50 4.7309 1.7396 -0.6678 H 1 <1> 0.1105 51 H51 4.2992 3.2480 0.2173 H 1 <1> 0.1105 52 H52 5.5091 1.7819 2.1759 H 1 <1> 0.1904 53 H53 9.3825 1.3044 0.1350 H 1 <1> 0.0537 54 H54 9.4025 3.0384 0.6226 H 1 <1> 0.0537 55 H55 10.1764 2.3733 2.8970 H 1 <1> 0.0285 56 H56 10.1967 0.6499 2.3731 H 1 <1> 0.0285 57 H57 11.8362 1.2292 0.5867 H 1 <1> 0.0263 58 H58 11.8382 2.9372 1.1590 H 1 <1> 0.0263 59 H59 13.7492 1.6756 2.0832 H 1 <1> 0.0230 60 H60 12.6339 2.1900 3.3867 H 1 <1> 0.0230 61 H61 12.6319 0.4820 2.8144 H 1 <1> 0.0230 62 H62 1.8851 2.9544 0.3564 H 1 <1> 0.1105 63 H63 1.5225 2.0326 1.8610 H 1 <1> 0.1105 64 H64 3.9261 3.5019 2.2830 H 1 <1> 0.1904 65 H65 1.5168 7.1470 2.8300 H 1 <1> 0.0537 66 H66 1.2402 6.2557 4.3708 H 1 <1> 0.0537 67 H67 3.3793 7.1711 5.2657 H 1 <1> 0.0285 68 H68 3.6111 8.0930 3.7355 H 1 <1> 0.0285 69 H69 1.4518 9.2721 4.1377 H 1 <1> 0.0263 70 H70 1.2647 8.3753 5.6887 H 1 <1> 0.0263 71 H71 2.2141 10.6250 6.0580 H 1 <1> 0.0230 72 H72 3.3913 9.3534 6.5108 H 1 <1> 0.0230 73 H73 3.5783 10.2502 4.9598 H 1 <1> 0.0230 74 H74 2.7411 1.0593 -1.0955 H 1 <1> 0.0899 75 H75 1.3090 -0.0976 1.3601 H 1 <1> 0.0323 76 H76 0.6572 1.0676 0.1508 H 1 <1> 0.0323 77 H77 0.8802 -0.6807 -1.6194 H 1 <1> 0.0286 78 H78 1.4621 -1.8439 -0.3731 H 1 <1> 0.0286 79 H79 -0.6737 -1.5489 0.8773 H 1 <1> 0.0506 80 H80 -1.2557 -0.4251 -0.4046 H 1 <1> 0.0506 81 H81 -0.4389 -2.8837 -1.6238 H 1 <1> 0.1735 82 H82 -2.5796 -4.9145 -3.4667 H 1 <1> 0.0780 83 H83 -1.6206 -3.3930 -3.3645 H 1 <1> 0.0780 84 H84 -0.6610 -5.2335 -1.3912 H 1 <1> 0.1872 85 H85 1.5668 -7.3288 -4.5419 H 1 <1> 0.0537 86 H86 2.5067 -5.8008 -4.3785 H 1 <1> 0.0537 87 H87 3.7495 -6.7701 -2.4620 H 1 <1> 0.0285 88 H88 2.8096 -8.2982 -2.6253 H 1 <1> 0.0285 89 H89 3.6846 -8.5901 -4.9289 H 1 <1> 0.0263 90 H90 4.6246 -7.0622 -4.7655 H 1 <1> 0.0263 91 H91 6.0357 -9.0395 -4.3216 H 1 <1> 0.0230 92 H92 5.8680 -8.0319 -2.8504 H 1 <1> 0.0230 93 H93 4.9281 -9.5599 -3.0138 H 1 <1> 0.0230 94 H94 -3.9832 -5.5800 -1.6645 H 1 <1> 0.0780 95 H95 -4.2193 -4.4852 -0.2536 H 1 <1> 0.0780 96 H96 -4.9220 -3.0807 -2.6476 H 1 <1> 0.1872 97 H97 -8.7737 -5.1967 -2.6522 H 1 <1> 0.0537 98 H98 -8.9827 -4.0367 -1.2899 H 1 <1> 0.0537 99 H99 -9.6335 -2.2639 -2.8994 H 1 <1> 0.0285 100 H100 -9.4246 -3.4239 -4.2616 H 1 <1> 0.0285 101 H101 -11.1691 -4.8904 -3.2804 H 1 <1> 0.0263 102 H102 -11.3781 -3.7304 -1.9182 H 1 <1> 0.0263 103 H103 -13.0950 -3.3922 -3.6606 H 1 <1> 0.0230 104 H104 -12.0300 -1.9584 -3.5272 H 1 <1> 0.0230 105 H105 -11.8210 -3.1184 -4.8894 H 1 <1> 0.0230 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 1 11 1 11 11 12 1 12 12 13 1 13 13 14 2 14 13 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 1 20 1 20 20 21 1 21 21 22 1 22 22 23 1 23 23 24 1 24 24 25 1 25 25 26 2 26 25 27 1 27 27 28 1 28 28 29 1 29 29 30 1 30 30 31 2 31 30 32 1 32 32 33 1 33 33 34 1 34 34 35 1 35 35 36 1 36 27 37 1 37 37 38 1 38 38 39 1 39 39 40 2 40 39 41 1 41 41 42 1 42 42 43 1 43 43 44 1 44 44 45 1 45 20 46 1 46 46 47 1 47 46 48 1 48 1 49 1 49 2 50 1 50 2 51 1 51 3 52 1 52 7 53 1 53 7 54 1 54 8 55 1 55 8 56 1 56 9 57 1 57 9 58 1 58 10 59 1 59 10 60 1 60 10 61 1 61 11 62 1 62 11 63 1 63 12 64 1 64 16 65 1 65 16 66 1 66 17 67 1 67 17 68 1 68 18 69 1 69 18 70 1 70 19 71 1 71 19 72 1 72 19 73 1 73 20 74 1 74 21 75 1 75 21 76 1 76 22 77 1 77 22 78 1 78 23 79 1 79 23 80 1 80 24 81 1 81 28 82 1 82 28 83 1 83 29 84 1 84 33 85 1 85 33 86 1 86 34 87 1 87 34 88 1 88 35 89 1 89 35 90 1 90 36 91 1 91 36 92 1 92 36 93 1 93 37 94 1 94 37 95 1 95 38 96 1 96 42 97 1 97 42 98 1 98 43 99 1 99 43 100 1 100 44 101 1 101 44 102 1 102 45 103 1 103 45 104 1 104 45 105 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 33 36 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:51 2004 @MOLECULE 33 36 1 59 62 1 0 0 SMALL GASTEIGER @ATOM 1 N1 3.8891 -0.1921 -3.9564 N.ar 1 <1> -0.2780 2 C2 5.1973 0.0518 -4.1137 C.ar 1 <1> 0.0582 3 C3 6.1481 -0.6224 -3.3382 C.ar 1 <1> 0.0058 4 C4 5.7113 -1.5581 -2.3928 C.ar 1 <1> -0.0435 5 C5 4.3379 -1.7904 -2.2524 C.ar 1 <1> -0.0310 6 C6 3.4406 -1.0815 -3.0601 C.ar 1 <1> 0.0519 7 C7 1.9563 -1.3211 -2.9204 C.3 1 <1> 0.0867 8 O8 1.4159 -0.4147 -1.9554 O.3 1 <1> -0.3520 9 C9 0.0764 -0.4930 -1.6788 C.ar 1 <1> 0.0693 10 C10 -0.3754 -1.3000 -0.6278 C.ar 1 <1> -0.0278 11 C11 -1.7442 -1.3800 -0.3452 C.ar 1 <1> -0.0470 12 C12 -2.6613 -0.6530 -1.1136 C.ar 1 <1> -0.0097 13 C13 -2.2095 0.1540 -2.1647 C.ar 1 <1> -0.0470 14 C14 -0.8406 0.2340 -2.4473 C.ar 1 <1> -0.0278 15 C15 -4.1377 -0.7392 -0.8088 C.3 1 <1> 0.1134 16 O16 -4.4986 -2.1042 -0.5820 O.3 1 <1> -0.2574 17 N17 -5.8139 -2.4919 -0.8642 N.2 1 <1> -0.1560 18 C18 -6.2610 -3.7175 -0.6632 C.2 1 <1> 0.0835 19 C19 -5.3394 -4.7753 -0.1046 C.3 1 <1> -0.0142 20 C20 -7.6655 -4.0550 -0.9853 C.2 1 <1> 0.1024 21 O21 -8.0849 -5.1819 -0.7789 O.co2 1 <1> -0.5320 22 O22 -8.4645 -3.1367 -1.4961 O.co2 1 <1> -0.5320 23 C23 -4.4489 0.0842 0.4401 C.3 1 <1> -0.0083 24 C24 -4.0153 1.5464 0.2267 C.3 1 <1> -0.0475 25 C25 -4.3819 2.4250 1.4372 C.3 1 <1> -0.0527 26 C26 -5.8818 2.3255 1.7716 C.3 1 <1> -0.0530 27 C27 -6.3154 0.8633 1.9851 C.3 1 <1> -0.0527 28 C28 -5.9488 -0.0153 0.7745 C.3 1 <1> -0.0475 29 C29 7.5113 -0.3565 -3.5145 C.ar 1 <1> -0.0490 30 C30 7.9236 0.5837 -4.4664 C.ar 1 <1> -0.0596 31 C31 6.9729 1.2579 -5.2419 C.ar 1 <1> -0.0562 32 C32 5.6097 0.9919 -5.0656 C.ar 1 <1> -0.0311 33 H33 -4.7053 -0.3492 -1.6511 H 1 <1> 0.0673 34 H34 6.4257 -2.0946 -1.7788 H 1 <1> 0.0643 35 H35 3.9740 -2.5098 -1.5278 H 1 <1> 0.0691 36 H36 1.4585 -1.1511 -3.8864 H 1 <1> 0.0612 37 H37 1.7751 -2.3517 -2.5814 H 1 <1> 0.0612 38 H38 0.3347 -1.8629 -0.0328 H 1 <1> 0.0678 39 H39 -2.0940 -2.0049 0.4686 H 1 <1> 0.0660 40 H40 -2.9196 0.7169 -2.7597 H 1 <1> 0.0660 41 H41 -0.4908 0.8588 -3.2611 H 1 <1> 0.0678 42 H42 -5.8941 -5.7206 -0.0114 H 1 <1> 0.0316 43 H43 -4.4866 -4.9259 -0.7828 H 1 <1> 0.0316 44 H44 -4.9791 -4.4720 0.8894 H 1 <1> 0.0316 45 H45 -3.8895 -0.3299 1.2918 H 1 <1> 0.0330 46 H46 -2.9250 1.5862 0.0867 H 1 <1> 0.0269 47 H47 -4.5225 1.9507 -0.6617 H 1 <1> 0.0269 48 H48 -3.8080 2.0934 2.3150 H 1 <1> 0.0265 49 H49 -4.1461 3.4750 1.2098 H 1 <1> 0.0265 50 H50 -6.0870 2.8866 2.6952 H 1 <1> 0.0265 51 H51 -6.4687 2.7436 0.9405 H 1 <1> 0.0265 52 H52 -5.8081 0.4590 2.8735 H 1 <1> 0.0265 53 H53 -7.4057 0.8235 2.1252 H 1 <1> 0.0265 54 H54 -6.1846 -1.0653 1.0019 H 1 <1> 0.0269 55 H55 -6.5227 0.3164 -0.1033 H 1 <1> 0.0269 56 H56 8.2475 -0.8785 -2.9140 H 1 <1> 0.0633 57 H57 8.9791 0.7896 -4.6029 H 1 <1> 0.0620 58 H58 7.2922 1.9859 -5.9789 H 1 <1> 0.0627 59 H59 4.8735 1.5139 -5.6662 H 1 <1> 0.0685 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 1 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 9 ar 16 12 15 1 17 15 33 1 18 15 16 1 19 16 17 1 20 17 18 2 21 18 19 1 22 18 20 1 23 20 21 1 24 20 22 1 25 15 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 23 1 32 3 29 ar 33 29 30 ar 34 30 31 ar 35 31 32 ar 36 32 2 ar 37 4 34 1 38 5 35 1 39 7 36 1 40 7 37 1 41 10 38 1 42 11 39 1 43 13 40 1 44 14 41 1 45 19 42 1 46 19 43 1 47 19 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 27 52 1 56 27 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 30 57 1 61 31 58 1 62 32 59 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 25 27 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:51 2004 @MOLECULE 25 27 1 47 49 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -1.2211 -0.3732 -2.0886 N.am 1 <1> -0.2924 2 C2 -1.7066 -1.2529 -1.0156 C.3 1 <1> 0.0737 3 C3 -3.1561 -1.6463 -1.2963 C.3 1 <1> -0.0241 4 C4 -3.8262 -2.0841 0.0053 C.3 1 <1> -0.0444 5 C5 -5.3364 -2.1597 -0.2005 C.3 1 <1> -0.0626 6 C6 -3.2990 -3.4572 0.4120 C.3 1 <1> -0.0626 7 C7 -0.8502 -2.4952 -0.9571 C.2 1 <1> 0.0681 8 O8 -0.9499 -3.3463 -1.8255 O.co2 1 <1> -0.5441 9 O9 0.0064 -2.6603 0.0336 O.co2 1 <1> -0.5441 10 C10 0.0346 0.0648 -2.0723 C.2 1 <1> 0.1945 11 O11 0.7996 -0.2939 -1.1785 O.2 1 <1> -0.3385 12 C12 0.5212 1.0026 -3.1512 C.3 1 <1> 0.0361 13 C13 2.0010 1.3113 -2.9284 C.3 1 <1> 0.0198 14 C14 2.2052 1.8722 -1.5414 C.ar 1 <1> -0.0317 15 C15 3.0503 0.9980 -0.8473 C.ar 1 <1> -0.0138 16 C16 3.4105 1.2764 0.4766 C.ar 1 <1> -0.0537 17 C17 2.9257 2.4289 1.1065 C.ar 1 <1> -0.0612 18 C18 2.0806 3.3030 0.4124 C.ar 1 <1> -0.0614 19 C19 1.7204 3.0247 -0.9115 C.ar 1 <1> -0.0574 20 C20 3.4196 -0.1332 -1.7273 C.ar 1 <1> -0.0138 21 C21 2.8044 0.0336 -2.9738 C.ar 1 <1> -0.0317 22 C22 3.0026 -0.9145 -3.9846 C.ar 1 <1> -0.0574 23 C23 3.8158 -2.0294 -3.7490 C.ar 1 <1> -0.0614 24 C24 4.4309 -2.1962 -2.5025 C.ar 1 <1> -0.0612 25 C25 4.2328 -1.2481 -1.4916 C.ar 1 <1> -0.0537 26 H26 -1.8349 -0.1041 -2.8308 H 1 <1> 0.1792 27 H27 -1.6412 -0.7332 -0.0484 H 1 <1> 0.0595 28 H28 -3.7037 -0.7850 -1.7064 H 1 <1> 0.0292 29 H29 -3.1841 -2.4828 -2.0100 H 1 <1> 0.0292 30 H30 -3.5937 -1.3656 0.8051 H 1 <1> 0.0296 31 H31 -5.8107 -2.4753 0.7405 H 1 <1> 0.0232 32 H32 -5.7263 -1.1710 -0.4841 H 1 <1> 0.0232 33 H33 -5.5718 -2.8946 -0.9843 H 1 <1> 0.0232 34 H34 -2.2106 -3.3940 0.5582 H 1 <1> 0.0232 35 H35 -3.7690 -3.7755 1.3542 H 1 <1> 0.0232 36 H36 -3.5120 -4.1904 -0.3798 H 1 <1> 0.0232 37 H37 0.4005 0.5310 -4.1376 H 1 <1> 0.0383 38 H38 -0.0483 1.9429 -3.1128 H 1 <1> 0.0383 39 H39 2.3640 2.0109 -3.6957 H 1 <1> 0.0404 40 H40 4.0648 0.5996 1.0140 H 1 <1> 0.0624 41 H41 3.2047 2.6444 2.1316 H 1 <1> 0.0618 42 H42 1.7051 4.1953 0.9001 H 1 <1> 0.0618 43 H43 1.0661 3.7016 -1.4489 H 1 <1> 0.0621 44 H44 2.5263 -0.7853 -4.9498 H 1 <1> 0.0621 45 H45 3.9692 -2.7635 -4.5317 H 1 <1> 0.0618 46 H46 5.0606 -3.0595 -2.3200 H 1 <1> 0.0618 47 H47 4.7091 -1.3773 -0.5264 H 1 <1> 0.0624 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 4 6 1 6 2 7 1 7 7 8 1 8 7 9 1 9 1 10 1 10 10 11 2 11 10 12 1 12 12 13 1 13 13 14 1 14 14 15 ar 15 15 16 ar 16 16 17 ar 17 17 18 ar 18 18 19 ar 19 19 14 ar 20 15 20 ar 21 20 21 ar 22 21 13 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 20 ar 28 1 26 1 29 2 27 1 30 3 28 1 31 3 29 1 32 4 30 1 33 5 31 1 34 5 32 1 35 5 33 1 36 6 34 1 37 6 35 1 38 6 36 1 39 12 37 1 40 12 38 1 41 13 39 1 42 16 40 1 43 17 41 1 44 18 42 1 45 19 43 1 46 22 44 1 47 23 45 1 48 24 46 1 49 25 47 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 15 17 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:51 2004 @MOLECULE 15 17 1 31 33 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.9684 -0.0346 0.7352 N.4 1 <1> 0.2434 2 C2 0.9121 -0.9097 0.2067 C.3 1 <1> 0.0337 3 C3 1.2256 -1.3503 -1.2353 C.3 1 <1> 0.0015 4 C4 2.5157 -0.7773 -1.8509 C.3 1 <1> -0.0258 5 C5 2.4775 0.7394 -1.5866 C.3 1 <1> -0.0093 6 C6 2.1199 1.1353 -0.1419 C.3 1 <1> -0.0308 7 C7 3.5363 -1.2379 -0.7936 C.3 1 <1> -0.0093 8 C8 3.2356 -0.7741 0.6438 C.3 1 <1> -0.0308 9 C9 -0.4180 -0.1961 0.2498 C.2 1 <1> 0.1349 10 O10 -0.9300 0.6289 -0.7490 O.3 1 <1> -0.2343 11 N11 -2.1814 1.0939 -0.3274 N.2 1 <1> -0.1621 12 C12 -2.4507 0.5968 0.8654 C.2 1 <1> 0.0678 13 C13 -1.3020 -0.2511 1.2554 C.2 1 <1> 0.0129 14 C14 -3.6975 0.8464 1.6797 C.3 1 <1> -0.0137 15 H15 0.7932 -1.7788 0.8503 H 1 <1> 0.0946 16 H16 1.7777 0.2370 1.6870 H 1 <1> 0.2042 17 H17 1.3180 -2.4463 -1.2471 H 1 <1> 0.0329 18 H18 0.3905 -1.0374 -1.8792 H 1 <1> 0.0329 19 H19 2.7292 -1.0760 -2.8878 H 1 <1> 0.0306 20 H20 3.4706 1.1572 -1.8084 H 1 <1> 0.0320 21 H21 1.7244 1.1901 -2.2496 H 1 <1> 0.0320 22 H22 2.9206 1.7692 0.2668 H 1 <1> 0.0815 23 H23 1.1687 1.6877 -0.1445 H 1 <1> 0.0815 24 H24 3.5601 -2.3376 -0.7882 H 1 <1> 0.0320 25 H25 4.5253 -0.8427 -1.0686 H 1 <1> 0.0320 26 H26 3.1678 -1.6542 1.3001 H 1 <1> 0.0815 27 H27 4.0449 -0.1124 0.9861 H 1 <1> 0.0815 28 H28 -1.1955 -0.8124 2.1825 H 1 <1> 0.0769 29 H29 -3.6235 0.2921 2.6270 H 1 <1> 0.0320 30 H30 -3.7933 1.9199 1.8995 H 1 <1> 0.0320 31 H31 -4.5822 0.4961 1.1280 H 1 <1> 0.0320 @BOND 1 1 2 1 2 2 15 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 1 1 8 4 7 1 9 7 8 1 10 8 1 1 11 2 9 1 12 9 10 1 13 10 11 1 14 11 12 2 15 12 13 1 16 13 9 2 17 12 14 1 18 1 16 1 19 3 17 1 20 3 18 1 21 4 19 1 22 5 20 1 23 5 21 1 24 6 22 1 25 6 23 1 26 7 24 1 27 7 25 1 28 8 26 1 29 8 27 1 30 13 28 1 31 14 29 1 32 14 30 1 33 14 31 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 41 45 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:51 2004 @MOLECULE 41 45 1 72 76 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.6870 1.7302 -2.5165 N.3 1 <1> -0.2061 2 N2 1.0718 1.6280 -3.7922 N.am 1 <1> -0.2038 3 C3 0.0530 2.3616 -4.2313 C.2 1 <1> 0.2951 4 N4 -0.9839 2.9171 -3.6106 N.am 1 <1> -0.2665 5 C5 -1.3049 2.8670 -2.1770 C.3 1 <1> 0.0697 6 C6 -0.1298 2.8760 -1.1817 C.3 1 <1> 0.0914 7 C7 0.7930 1.6549 -1.3516 C.3 1 <1> 0.0469 8 O8 0.6340 4.0702 -1.3696 O.3 1 <1> -0.3883 9 C9 -2.2396 4.0287 -1.8428 C.3 1 <1> -0.0030 10 C10 -2.7008 3.9075 -0.4101 C.ar 1 <1> -0.0452 11 C11 -3.7849 3.0812 -0.0911 C.ar 1 <1> -0.0585 12 C12 -4.2125 2.9689 1.2372 C.ar 1 <1> -0.0615 13 C13 -3.5558 3.6829 2.2467 C.ar 1 <1> -0.0617 14 C14 -2.4717 4.5093 1.9277 C.ar 1 <1> -0.0615 15 C15 -2.0441 4.6216 0.5993 C.ar 1 <1> -0.0585 16 C16 -1.9193 3.6702 -4.4584 C.3 1 <1> 0.0548 17 C17 -3.2611 2.9777 -4.4657 C.ar 1 <1> -0.0193 18 C18 -3.3303 1.5842 -4.3503 C.ar 1 <1> -0.0476 19 C19 -4.5744 0.9422 -4.3570 C.ar 1 <1> -0.0281 20 C20 -5.7493 1.6937 -4.4792 C.ar 1 <1> 0.0649 21 C21 -5.6801 3.0872 -4.5946 C.ar 1 <1> -0.0281 22 C22 -4.4360 3.7292 -4.5879 C.ar 1 <1> -0.0476 23 O23 -6.9667 1.0655 -4.4858 O.3 1 <1> -0.3750 24 O24 0.0740 2.5686 -5.4638 O.2 1 <1> -0.3283 25 C25 1.6113 0.6173 -4.7133 C.3 1 <1> 0.0720 26 C26 1.3535 -0.7616 -4.1546 C.ar 1 <1> -0.0174 27 C27 2.2635 -1.7971 -4.3987 C.ar 1 <1> -0.0475 28 C28 2.0245 -3.0756 -3.8806 C.ar 1 <1> -0.0281 29 C29 0.8756 -3.3185 -3.1184 C.ar 1 <1> 0.0649 30 C30 -0.0344 -2.2830 -2.8743 C.ar 1 <1> -0.0281 31 C31 0.2046 -1.0045 -3.3924 C.ar 1 <1> -0.0475 32 O32 0.6418 -4.5696 -2.6114 O.3 1 <1> -0.3750 33 C33 2.6986 0.6702 -2.3989 C.3 1 <1> 0.0435 34 C34 4.0428 1.2884 -2.0970 C.ar 1 <1> -0.0320 35 C35 4.8878 1.6728 -3.1450 C.ar 1 <1> -0.0573 36 C36 6.1340 2.2460 -2.8650 C.ar 1 <1> -0.0615 37 C37 6.5353 2.4347 -1.5371 C.ar 1 <1> -0.0617 38 C38 5.6903 2.0503 -0.4891 C.ar 1 <1> -0.0615 39 C39 4.4441 1.4771 -0.7690 C.ar 1 <1> -0.0573 40 H40 -1.9170 1.9879 -1.9867 H 1 <1> 0.0574 41 H41 -0.5223 2.8876 -0.1670 H 1 <1> 0.0628 42 H42 1.4217 1.5620 -0.4538 H 1 <1> 0.0465 43 H43 0.1691 0.7564 -1.4672 H 1 <1> 0.0465 44 H44 0.0631 4.8222 -1.2644 H 1 <1> 0.2099 45 H45 -1.7070 4.9832 -1.9658 H 1 <1> 0.0336 46 H46 -3.1188 4.0020 -2.5033 H 1 <1> 0.0336 47 H47 -4.2933 2.5283 -0.8727 H 1 <1> 0.0620 48 H48 -5.0520 2.3291 1.4841 H 1 <1> 0.0618 49 H49 -3.8867 3.5958 3.2753 H 1 <1> 0.0618 50 H50 -1.9633 5.0623 2.7093 H 1 <1> 0.0618 51 H51 -1.2046 5.2614 0.3523 H 1 <1> 0.0620 52 H52 -2.0461 4.6880 -4.0611 H 1 <1> 0.0564 53 H53 -1.5361 3.7147 -5.4885 H 1 <1> 0.0564 54 H54 -2.4206 1.0023 -4.2558 H 1 <1> 0.0660 55 H55 -4.6280 -0.1368 -4.2676 H 1 <1> 0.0678 56 H56 -6.5898 3.6691 -4.6891 H 1 <1> 0.0678 57 H57 -4.3824 4.8082 -4.6773 H 1 <1> 0.0660 58 H58 -6.8320 0.1291 -4.3993 H 1 <1> 0.1944 59 H59 1.1169 0.7029 -5.6922 H 1 <1> 0.0585 60 H60 2.6962 0.7580 -4.8275 H 1 <1> 0.0585 61 H61 3.1531 -1.6090 -4.9888 H 1 <1> 0.0660 62 H62 2.7291 -3.8774 -4.0696 H 1 <1> 0.0678 63 H63 -0.9240 -2.4711 -2.2842 H 1 <1> 0.0678 64 H64 -0.5000 -0.2027 -3.2034 H 1 <1> 0.0660 65 H65 1.3517 -5.1456 -2.8697 H 1 <1> 0.1944 66 H66 2.4292 -0.0133 -1.5803 H 1 <1> 0.0488 67 H67 2.7673 0.1135 -3.3451 H 1 <1> 0.0488 68 H68 4.5771 1.5266 -4.1732 H 1 <1> 0.0621 69 H69 6.7882 2.5437 -3.6764 H 1 <1> 0.0618 70 H70 7.5003 2.8784 -1.3204 H 1 <1> 0.0618 71 H71 6.0010 2.1965 0.5391 H 1 <1> 0.0618 72 H72 3.7899 1.1794 0.0424 H 1 <1> 0.0621 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 40 1 6 5 6 1 7 6 41 1 8 6 7 1 9 7 1 1 10 6 8 1 11 5 9 1 12 9 10 1 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 10 ar 19 4 16 1 20 16 17 1 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 22 17 ar 27 20 23 1 28 3 24 2 29 2 25 1 30 25 26 1 31 26 27 ar 32 27 28 ar 33 28 29 ar 34 29 30 ar 35 30 31 ar 36 31 26 ar 37 29 32 1 38 1 33 1 39 33 34 1 40 34 35 ar 41 35 36 ar 42 36 37 ar 43 37 38 ar 44 38 39 ar 45 39 34 ar 46 7 42 1 47 7 43 1 48 8 44 1 49 9 45 1 50 9 46 1 51 11 47 1 52 12 48 1 53 13 49 1 54 14 50 1 55 15 51 1 56 16 52 1 57 16 53 1 58 18 54 1 59 19 55 1 60 21 56 1 61 22 57 1 62 23 58 1 63 25 59 1 64 25 60 1 65 27 61 1 66 28 62 1 67 30 63 1 68 31 64 1 69 32 65 1 70 33 66 1 71 33 67 1 72 35 68 1 73 36 69 1 74 37 70 1 75 38 71 1 76 39 72 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 45 49 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:51 2004 @MOLECULE 45 49 1 80 84 1 0 0 SMALL GASTEIGER @ATOM 1 N1 2.7174 -1.4712 0.9978 N.3 1 <1> -0.2061 2 N2 2.8870 -1.5272 2.4065 N.am 1 <1> -0.2033 3 C3 1.9454 -1.3013 3.3182 C.2 1 <1> 0.2951 4 N4 0.8816 -0.5031 3.3286 N.am 1 <1> -0.2661 5 C5 0.4296 0.4051 2.2647 C.3 1 <1> 0.0697 6 C6 0.6385 -0.0438 0.8065 C.3 1 <1> 0.0914 7 C7 2.1263 -0.2374 0.4591 C.3 1 <1> 0.0469 8 O8 -0.0567 -1.2748 0.5911 O.3 1 <1> -0.3883 9 C9 -1.0527 0.7094 2.4766 C.3 1 <1> -0.0030 10 C10 -1.2720 2.2026 2.4283 C.ar 1 <1> -0.0452 11 C11 -1.1503 2.9661 3.5954 C.ar 1 <1> -0.0585 12 C12 -1.3536 4.3505 3.5506 C.ar 1 <1> -0.0615 13 C13 -1.6785 4.9715 2.3387 C.ar 1 <1> -0.0617 14 C14 -1.8002 4.2080 1.1715 C.ar 1 <1> -0.0615 15 C15 -1.5969 2.8235 1.2163 C.ar 1 <1> -0.0585 16 C16 0.0610 -0.5324 4.5478 C.3 1 <1> 0.0570 17 C17 -1.1383 -1.4225 4.3260 C.ar 1 <1> -0.0104 18 C18 -2.3340 -1.1690 5.0087 C.ar 1 <1> -0.0141 19 C19 -3.4460 -1.9943 4.8031 C.ar 1 <1> 0.1019 20 C20 -3.3623 -3.0731 3.9148 C.ar 1 <1> 0.0989 21 C21 -2.1667 -3.3266 3.2321 C.ar 1 <1> -0.0190 22 C22 -1.0547 -2.5013 3.4377 C.ar 1 <1> -0.0408 23 O23 -4.4505 -3.8807 3.7135 O.3 1 <1> -0.3700 24 O24 -4.6160 -1.7462 5.4711 O.3 1 <1> -0.3577 25 C25 -5.5740 -0.8850 4.8502 C.3 1 <1> 0.0324 26 O26 2.0875 -1.9670 4.3666 O.2 1 <1> -0.3283 27 C27 4.2282 -1.8665 2.9034 C.3 1 <1> 0.0742 28 C28 5.1901 -0.7559 2.5547 C.ar 1 <1> -0.0085 29 C29 4.8037 0.5803 2.7136 C.ar 1 <1> -0.0140 30 C30 5.6955 1.6100 2.3903 C.ar 1 <1> 0.1019 31 C31 6.9736 1.3034 1.9081 C.ar 1 <1> 0.0989 32 C32 7.3600 -0.0328 1.7493 C.ar 1 <1> -0.0190 33 C33 6.4682 -1.0625 2.0726 C.ar 1 <1> -0.0407 34 O34 7.8463 2.3110 1.5918 O.3 1 <1> -0.3700 35 O35 5.3174 2.9176 2.5457 O.3 1 <1> -0.3577 36 C36 4.8748 3.6306 1.3878 C.3 1 <1> 0.0324 37 C37 4.0256 -1.6799 0.3606 C.3 1 <1> 0.0435 38 C38 3.9586 -2.8885 -0.5421 C.ar 1 <1> -0.0320 39 C39 4.2428 -4.1605 -0.0311 C.ar 1 <1> -0.0573 40 C40 4.1807 -5.2811 -0.8681 C.ar 1 <1> -0.0615 41 C41 3.8343 -5.1296 -2.2161 C.ar 1 <1> -0.0617 42 C42 3.5501 -3.8575 -2.7271 C.ar 1 <1> -0.0615 43 C43 3.6122 -2.7370 -1.8901 C.ar 1 <1> -0.0573 44 H44 0.9081 1.3722 2.4043 H 1 <1> 0.0574 45 H45 0.2108 0.7017 0.1393 H 1 <1> 0.0628 46 H46 2.2304 -0.2677 -0.6355 H 1 <1> 0.0465 47 H47 2.6955 0.6110 0.8667 H 1 <1> 0.0465 48 H48 -0.9741 -1.1536 0.8058 H 1 <1> 0.2099 49 H49 -1.6479 0.2363 1.6818 H 1 <1> 0.0336 50 H50 -1.3737 0.3341 3.4594 H 1 <1> 0.0336 51 H51 -0.8986 2.4853 4.5338 H 1 <1> 0.0620 52 H52 -1.2594 4.9416 4.4543 H 1 <1> 0.0618 53 H53 -1.8358 6.0435 2.3040 H 1 <1> 0.0618 54 H54 -2.0518 4.6888 0.2331 H 1 <1> 0.0618 55 H55 -1.6911 2.2323 0.3126 H 1 <1> 0.0620 56 H56 0.6513 -0.9326 5.3852 H 1 <1> 0.0569 57 H57 -0.2885 0.4828 4.7867 H 1 <1> 0.0569 58 H58 -2.3988 -0.3337 5.6965 H 1 <1> 0.0719 59 H59 -2.1019 -4.1619 2.5443 H 1 <1> 0.0716 60 H60 -0.1289 -2.6976 2.9091 H 1 <1> 0.0696 61 H61 -5.1701 -3.5695 4.2500 H 1 <1> 0.1956 62 H62 -6.4495 -0.7891 5.5092 H 1 <1> 0.0492 63 H63 -5.1351 0.1109 4.6905 H 1 <1> 0.0492 64 H64 -5.8947 -1.3121 3.8886 H 1 <1> 0.0492 65 H65 4.2021 -1.9846 3.9967 H 1 <1> 0.0590 66 H66 4.5753 -2.7986 2.4336 H 1 <1> 0.0590 67 H67 3.8141 0.8176 3.0869 H 1 <1> 0.0719 68 H68 8.3496 -0.2701 1.3760 H 1 <1> 0.0716 69 H69 6.7673 -2.0971 1.9496 H 1 <1> 0.0696 70 H70 7.4267 3.1470 1.7578 H 1 <1> 0.1956 71 H71 4.6100 4.6577 1.6792 H 1 <1> 0.0492 72 H72 5.6799 3.6670 0.6392 H 1 <1> 0.0492 73 H73 3.9879 3.1395 0.9611 H 1 <1> 0.0492 74 H74 4.2914 -0.7993 -0.2426 H 1 <1> 0.0488 75 H75 4.7922 -1.8525 1.1303 H 1 <1> 0.0488 76 H76 4.5109 -4.2778 1.0126 H 1 <1> 0.0621 77 H77 4.4008 -6.2660 -0.4724 H 1 <1> 0.0618 78 H78 3.7861 -5.9972 -2.8642 H 1 <1> 0.0618 79 H79 3.2820 -3.7402 -3.7708 H 1 <1> 0.0618 80 H80 3.3921 -1.7521 -2.2857 H 1 <1> 0.0621 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 44 1 6 5 6 1 7 6 45 1 8 6 7 1 9 7 1 1 10 6 8 1 11 5 9 1 12 9 10 1 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 10 ar 19 4 16 1 20 16 17 1 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 22 17 ar 27 20 23 1 28 19 24 1 29 24 25 1 30 3 26 2 31 2 27 1 32 27 28 1 33 28 29 ar 34 29 30 ar 35 30 31 ar 36 31 32 ar 37 32 33 ar 38 33 28 ar 39 31 34 1 40 30 35 1 41 35 36 1 42 1 37 1 43 37 38 1 44 38 39 ar 45 39 40 ar 46 40 41 ar 47 41 42 ar 48 42 43 ar 49 43 38 ar 50 7 46 1 51 7 47 1 52 8 48 1 53 9 49 1 54 9 50 1 55 11 51 1 56 12 52 1 57 13 53 1 58 14 54 1 59 15 55 1 60 16 56 1 61 16 57 1 62 18 58 1 63 21 59 1 64 22 60 1 65 23 61 1 66 25 62 1 67 25 63 1 68 25 64 1 69 27 65 1 70 27 66 1 71 29 67 1 72 32 68 1 73 33 69 1 74 34 70 1 75 36 71 1 76 36 72 1 77 36 73 1 78 37 74 1 79 37 75 1 80 39 76 1 81 40 77 1 82 41 78 1 83 42 79 1 84 43 80 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 27 30 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:51 2004 @MOLECULE 27 30 1 48 51 1 0 0 SMALL GASTEIGER @ATOM 1 F1 -2.4882 2.6967 2.2053 F 1 <1> -0.2270 2 C2 -1.4915 1.9465 1.6894 C.2 1 <1> 0.1439 3 C3 -0.2457 2.0576 2.1705 C.2 1 <1> 0.0605 4 N4 0.7791 1.3156 1.6717 N.am 1 <1> -0.2188 5 C5 0.5936 0.4245 0.6612 C.2 1 <1> 0.0650 6 C6 1.6027 -0.3070 0.1690 C.2 1 <1> -0.0218 7 C7 2.9487 -0.1239 0.7564 C.2 1 <1> -0.0434 8 C8 3.1372 0.7527 1.7522 C.2 1 <1> 0.0654 9 C9 1.9667 1.5191 2.2349 C.2 1 <1> 0.2507 10 O10 2.0907 2.3351 3.1469 O.2 1 <1> -0.3236 11 C11 4.4761 0.9488 2.3515 C.2 1 <1> 0.0835 12 O12 4.6204 1.7249 3.2817 O.co2 1 <1> -0.5386 13 O13 5.5142 0.2840 1.8796 O.co2 1 <1> -0.5386 14 C14 1.3729 -1.2905 -0.9535 C.3 1 <1> -0.0158 15 C15 1.0305 -2.6980 -0.6046 C.3 1 <1> -0.0460 16 C16 2.3735 -2.3745 -1.1630 C.3 1 <1> -0.0460 17 C17 -0.7630 0.2616 0.0924 C.2 1 <1> -0.0120 18 C18 -1.7677 0.9961 0.5890 C.2 1 <1> 0.0666 19 N19 -3.0258 0.8698 0.0881 N.pl3 1 <1> -0.3168 20 C20 -3.5692 -0.4459 0.4543 C.3 1 <1> 0.0637 21 C21 -5.0044 -0.6375 -0.0701 C.3 1 <1> -0.0053 22 C22 -5.0716 -0.4047 -1.5909 C.3 1 <1> -0.0063 23 C23 -4.3982 0.9231 -1.9849 C.3 1 <1> -0.0291 24 C24 -2.9917 1.0421 -1.3705 C.3 1 <1> 0.0214 25 N25 -5.4800 -1.9906 0.2521 N.4 1 <1> 0.2221 26 C26 -1.0111 -0.7172 -1.0303 C.3 1 <1> -0.0409 27 H27 -5.6807 0.0448 0.4405 H 1 <1> 0.0869 28 H28 -0.0492 2.7588 2.9802 H 1 <1> 0.0825 29 H29 3.7892 -0.7038 0.3779 H 1 <1> 0.0624 30 H30 0.9090 -0.7940 -1.8185 H 1 <1> 0.0345 31 H31 0.9405 -2.9991 0.4495 H 1 <1> 0.0271 32 H32 0.3099 -3.2590 -1.2177 H 1 <1> 0.0271 33 H33 3.2645 -2.4207 -0.5197 H 1 <1> 0.0271 34 H34 2.6339 -2.6806 -2.1869 H 1 <1> 0.0271 35 H35 -2.9352 -1.2335 0.0211 H 1 <1> 0.0558 36 H36 -3.5866 -0.5389 1.5502 H 1 <1> 0.0558 37 H37 -4.5524 -1.2246 -2.1086 H 1 <1> 0.0321 38 H38 -6.1242 -0.3679 -1.9080 H 1 <1> 0.0321 39 H39 -4.3045 0.9736 -3.0797 H 1 <1> 0.0285 40 H40 -5.0082 1.7632 -1.6216 H 1 <1> 0.0285 41 H41 -2.3413 0.2641 -1.7966 H 1 <1> 0.0502 42 H42 -2.5804 2.0378 -1.5926 H 1 <1> 0.0502 43 H43 -5.4299 -2.1272 1.2495 H 1 <1> 0.1997 44 H44 -6.4367 -2.0988 -0.0463 H 1 <1> 0.1997 45 H45 -4.8984 -2.6768 -0.2028 H 1 <1> 0.1997 46 H46 -0.0641 -1.2138 -1.2883 H 1 <1> 0.0268 47 H47 -1.7389 -1.4777 -0.7110 H 1 <1> 0.0268 48 H48 -1.3890 -0.1847 -1.9155 H 1 <1> 0.0268 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 5 6 2 6 6 7 1 7 7 8 2 8 8 9 1 9 9 4 1 10 9 10 2 11 8 11 1 12 11 12 1 13 11 13 1 14 6 14 1 15 14 15 1 16 15 16 1 17 16 14 1 18 5 17 1 19 17 18 2 20 18 2 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 27 1 25 21 22 1 26 22 23 1 27 23 24 1 28 24 19 1 29 21 25 1 30 17 26 1 31 3 28 1 32 7 29 1 33 14 30 1 34 15 31 1 35 15 32 1 36 16 33 1 37 16 34 1 38 20 35 1 39 20 36 1 40 22 37 1 41 22 38 1 42 23 39 1 43 23 40 1 44 24 41 1 45 24 42 1 46 25 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 26 48 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 17 17 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:51 2004 @MOLECULE 17 17 1 39 39 1 0 0 SMALL GASTEIGER @ATOM 1 O1 4.7237 2.9634 -1.4768 O.3 1 <1> -0.3017 2 C2 5.2859 1.8960 -0.7090 C.3 1 <1> 0.0636 3 C3 4.1289 0.9983 -0.2323 C.3 1 <1> 0.0325 4 C4 3.0247 1.3891 -1.2320 C.3 1 <1> 0.1320 5 C5 3.4353 2.7257 -1.8022 C.2 1 <1> 0.2697 6 O6 2.7190 3.4699 -2.4514 O.2 1 <1> -0.2952 7 C7 1.7035 1.5210 -0.5129 C.2 1 <1> 0.1421 8 O8 1.5770 2.3320 0.3762 O.2 1 <1> -0.3371 9 C9 0.5402 0.6410 -0.9033 C.3 1 <1> 0.0173 10 C10 -0.6805 1.0065 -0.0599 C.3 1 <1> -0.0424 11 C11 -1.8462 0.0893 -0.4268 C.3 1 <1> -0.0520 12 C12 -3.0792 0.4830 0.3852 C.3 1 <1> -0.0507 13 C13 -4.1336 -0.6175 0.2762 C.3 1 <1> -0.0467 14 C14 -5.3119 -0.2850 1.1871 C.3 1 <1> -0.0627 15 C15 -4.6186 -0.7159 -1.1673 C.3 1 <1> -0.0627 16 C16 4.4777 -0.4879 -0.2997 C.3 1 <1> 0.0510 17 O17 4.2547 -1.0883 0.9788 O.3 1 <1> -0.3946 18 H18 5.9743 1.3031 -1.3290 H 1 <1> 0.0551 19 H19 5.8193 2.2965 0.1656 H 1 <1> 0.0551 20 H20 3.8371 1.2329 0.8020 H 1 <1> 0.0365 21 H21 2.9273 0.6347 -2.0265 H 1 <1> 0.0603 22 H22 0.2975 0.7929 -1.9653 H 1 <1> 0.0393 23 H23 0.7939 -0.4141 -0.7238 H 1 <1> 0.0393 24 H24 -0.4485 0.8777 1.0076 H 1 <1> 0.0273 25 H25 -0.9718 2.0487 -0.2573 H 1 <1> 0.0273 26 H26 -2.0778 0.1905 -1.4973 H 1 <1> 0.0266 27 H27 -1.5865 -0.9544 -0.1962 H 1 <1> 0.0266 28 H28 -2.8046 0.6094 1.4428 H 1 <1> 0.0268 29 H29 -3.5008 1.4201 -0.0074 H 1 <1> 0.0268 30 H30 -3.6966 -1.5837 0.5684 H 1 <1> 0.0295 31 H31 -6.0657 -1.0816 1.1027 H 1 <1> 0.0232 32 H32 -4.9726 -0.2223 2.2315 H 1 <1> 0.0232 33 H33 -5.7643 0.6700 0.8817 H 1 <1> 0.0232 34 H34 -3.7638 -0.9556 -1.8168 H 1 <1> 0.0232 35 H35 -5.3710 -1.5133 -1.2567 H 1 <1> 0.0232 36 H36 -5.0507 0.2447 -1.4841 H 1 <1> 0.0232 37 H37 3.8398 -0.9874 -1.0437 H 1 <1> 0.0561 38 H38 5.5367 -0.6106 -0.5708 H 1 <1> 0.0561 39 H39 4.4735 -2.0114 0.9294 H 1 <1> 0.2094 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 1 1 6 5 6 2 7 4 7 1 8 7 8 2 9 7 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 13 15 1 16 3 16 1 17 16 17 1 18 2 18 1 19 2 19 1 20 3 20 1 21 4 21 1 22 9 22 1 23 9 23 1 24 10 24 1 25 10 25 1 26 11 26 1 27 11 27 1 28 12 28 1 29 12 29 1 30 13 30 1 31 14 31 1 32 14 32 1 33 14 33 1 34 15 34 1 35 15 35 1 36 15 36 1 37 16 37 1 38 16 38 1 39 17 39 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 23 26 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:51 2004 @MOLECULE 23 26 1 34 37 1 0 0 SMALL GASTEIGER @ATOM 1 C1 0.0413 -2.2135 2.0856 C.3 1 <1> -0.0326 2 C2 -0.2803 -0.9734 0.9083 C.ar 1 <1> -0.0078 3 C3 -1.6011 -0.6481 0.5771 C.ar 1 <1> 0.0859 4 C4 -1.8599 0.3497 -0.3701 C.ar 1 <1> 0.0264 5 C5 -0.7979 1.0223 -0.9863 C.ar 1 <1> 0.1206 6 O6 -0.7547 2.0349 -1.9420 O.3 1 <1> -0.2403 7 N7 0.5845 2.3435 -2.2093 N.2 1 <1> -0.1604 8 C8 1.3771 1.5834 -1.4769 C.2 1 <1> 0.1057 9 C9 0.5230 0.6971 -0.6552 C.ar 1 <1> 0.0529 10 C10 0.7817 -0.3008 0.2921 C.ar 1 <1> -0.0283 11 C11 2.8568 1.6123 -1.4775 C.ar 1 <1> 0.0112 12 C12 3.5429 2.3478 -0.5037 C.ar 1 <1> -0.0489 13 C13 4.9427 2.3752 -0.5042 C.ar 1 <1> -0.0594 14 C14 5.6563 1.6670 -1.4785 C.ar 1 <1> -0.0601 15 C15 4.9702 0.9315 -2.4523 C.ar 1 <1> -0.0594 16 C16 3.5704 0.9042 -2.4518 C.ar 1 <1> -0.0489 17 C17 -3.3614 0.4515 -0.4935 C.3 1 <1> 0.0096 18 C18 -3.8261 -0.8486 0.1887 C.3 1 <1> 0.0957 19 O19 -2.7560 -1.1942 1.0721 O.3 1 <1> -0.3478 20 C20 -5.1247 -0.6543 0.9343 C.2 1 <1> 0.0698 21 O21 -5.1776 0.1197 1.8759 O.co2 1 <1> -0.5440 22 O22 -6.2027 -1.3219 0.5674 O.co2 1 <1> -0.5440 23 H23 -4.0192 -1.6364 -0.5365 H 1 <1> 0.0613 24 H24 1.1296 -2.3198 2.2057 H 1 <1> 0.0289 25 H25 -0.4003 -1.9352 3.0538 H 1 <1> 0.0289 26 H26 -0.3766 -3.1721 1.7444 H 1 <1> 0.0289 27 H27 1.8044 -0.5527 0.5485 H 1 <1> 0.0711 28 H28 2.9903 2.8961 0.2507 H 1 <1> 0.0635 29 H29 5.4739 2.9447 0.2498 H 1 <1> 0.0626 30 H30 6.7401 1.6881 -1.4789 H 1 <1> 0.0626 31 H31 5.5227 0.3832 -3.2067 H 1 <1> 0.0626 32 H32 3.0391 0.3348 -3.2058 H 1 <1> 0.0635 33 H33 -3.7533 1.3315 0.0374 H 1 <1> 0.0350 34 H34 -3.6813 0.4751 -1.5457 H 1 <1> 0.0350 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 1 6 6 7 1 7 7 8 2 8 8 9 1 9 9 5 ar 10 9 10 ar 11 10 2 ar 12 8 11 1 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 11 ar 19 4 17 1 20 17 18 1 21 18 23 1 22 18 19 1 23 19 3 1 24 18 20 1 25 20 21 1 26 20 22 1 27 1 24 1 28 1 25 1 29 1 26 1 30 10 27 1 31 12 28 1 32 13 29 1 33 14 30 1 34 15 31 1 35 16 32 1 36 17 33 1 37 17 34 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 27 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:51 2004 @MOLECULE 26 27 1 51 52 1 0 0 SMALL GASTEIGER @ATOM 1 O1 -6.9550 -2.3541 -0.4077 O.co2 1 <1> -0.5464 2 C2 -5.8663 -1.7958 -0.9030 C.2 1 <1> 0.0435 3 O3 -5.9476 -0.7544 -1.5334 O.co2 1 <1> -0.5464 4 C4 -4.5203 -2.4459 -0.6893 C.3 1 <1> -0.0167 5 C5 -3.4303 -1.5788 -1.3178 C.3 1 <1> -0.0492 6 C6 -2.0729 -2.2570 -1.1378 C.3 1 <1> -0.0528 7 C7 -0.9777 -1.3691 -1.7269 C.3 1 <1> -0.0521 8 C8 0.3743 -2.0671 -1.5868 C.3 1 <1> -0.0410 9 C9 1.4686 -1.1817 -2.1812 C.3 1 <1> 0.0200 10 C10 2.6431 -2.0387 -2.5892 C.ar 1 <1> -0.0387 11 C11 3.4841 -1.6244 -3.6289 C.ar 1 <1> -0.0579 12 C12 4.5730 -2.4189 -4.0072 C.ar 1 <1> -0.0615 13 C13 4.8209 -3.6276 -3.3457 C.ar 1 <1> -0.0617 14 C14 3.9798 -4.0419 -2.3059 C.ar 1 <1> -0.0615 15 C15 2.8909 -3.2474 -1.9277 C.ar 1 <1> -0.0579 16 C16 1.9155 -0.1732 -1.1501 C.2 1 <1> 0.0327 17 C17 1.7727 1.1318 -1.4187 C.2 1 <1> 0.0232 18 C18 2.2034 2.1393 -0.4237 C.2 1 <1> 0.1748 19 C19 2.7850 1.6630 0.8512 C.2 1 <1> 0.0223 20 C20 2.9226 0.3551 1.1082 C.2 1 <1> 0.0223 21 C21 2.4956 -0.6615 0.1210 C.2 1 <1> 0.1757 22 O22 2.6178 -1.8642 0.3478 O.2 1 <1> -0.3368 23 C23 3.5211 -0.0873 2.4221 C.3 1 <1> -0.0288 24 C24 3.2321 2.6710 1.8829 C.3 1 <1> -0.0288 25 O25 2.0811 3.3420 -0.6506 O.2 1 <1> -0.3368 26 C26 1.1741 1.5733 -2.7328 C.3 1 <1> -0.0288 27 H27 -4.3202 -2.5440 0.3879 H 1 <1> 0.0308 28 H28 -4.5051 -3.4374 -1.1654 H 1 <1> 0.0308 29 H29 -3.6263 -1.4544 -2.3930 H 1 <1> 0.0267 30 H30 -3.4052 -0.5958 -0.8249 H 1 <1> 0.0267 31 H31 -1.8708 -2.4087 -0.0673 H 1 <1> 0.0265 32 H32 -2.0669 -3.2244 -1.6613 H 1 <1> 0.0265 33 H33 -1.1767 -1.1895 -2.7937 H 1 <1> 0.0266 34 H34 -0.9420 -0.4121 -1.1857 H 1 <1> 0.0266 35 H35 0.5957 -2.2413 -0.5235 H 1 <1> 0.0275 36 H36 0.3577 -3.0244 -2.1282 H 1 <1> 0.0275 37 H37 1.0780 -0.6422 -3.0566 H 1 <1> 0.0411 38 H38 3.2922 -0.6885 -4.1410 H 1 <1> 0.0620 39 H39 5.2242 -2.0982 -4.8123 H 1 <1> 0.0618 40 H40 5.6641 -4.2427 -3.6386 H 1 <1> 0.0618 41 H41 4.1717 -4.9778 -1.7937 H 1 <1> 0.0618 42 H42 2.2396 -3.5681 -1.1227 H 1 <1> 0.0620 43 H43 3.7742 0.8021 3.0179 H 1 <1> 0.0292 44 H44 2.7942 -0.6966 2.9792 H 1 <1> 0.0292 45 H45 4.4368 -0.6690 2.2402 H 1 <1> 0.0292 46 H46 3.0425 3.6843 1.4992 H 1 <1> 0.0292 47 H47 2.6662 2.5295 2.8155 H 1 <1> 0.0292 48 H48 4.3089 2.5571 2.0766 H 1 <1> 0.0292 49 H49 0.9212 0.6835 -3.3281 H 1 <1> 0.0292 50 H50 0.2583 2.1548 -2.5513 H 1 <1> 0.0292 51 H51 1.9008 2.1824 -3.2902 H 1 <1> 0.0292 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 ar 11 11 12 ar 12 12 13 ar 13 13 14 ar 14 14 15 ar 15 15 10 ar 16 9 16 1 17 16 17 2 18 17 18 1 19 18 19 1 20 19 20 2 21 20 21 1 22 21 16 1 23 21 22 2 24 20 23 1 25 19 24 1 26 18 25 2 27 17 26 1 28 4 27 1 29 4 28 1 30 5 29 1 31 5 30 1 32 6 31 1 33 6 32 1 34 7 33 1 35 7 34 1 36 8 35 1 37 8 36 1 38 9 37 1 39 11 38 1 40 12 39 1 41 13 40 1 42 14 41 1 43 15 42 1 44 23 43 1 45 23 44 1 46 23 45 1 47 24 46 1 48 24 47 1 49 24 48 1 50 26 49 1 51 26 50 1 52 26 51 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 15 16 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:51 2004 @MOLECULE 15 16 1 26 27 1 0 0 SMALL GASTEIGER @ATOM 1 F1 4.1541 0.0018 0.1801 F 1 <1> -0.1901 2 C2 3.0098 0.5552 -0.2115 C.3 1 <1> 0.3499 3 C3 1.9455 0.7353 0.8869 C.3 1 <1> 0.1162 4 N4 1.1118 -0.2668 0.2074 N.am 1 <1> -0.2341 5 C5 1.9866 -0.3949 -0.7862 C.2 1 <1> 0.2851 6 O6 1.9683 -1.0603 -1.8206 O.2 1 <1> -0.3243 7 C7 -0.1441 0.2345 -0.2091 C.ar 1 <1> 0.0601 8 C8 -1.3227 -0.2918 0.3331 C.ar 1 <1> -0.0268 9 C9 -2.5653 0.2042 -0.0790 C.ar 1 <1> -0.0639 10 C10 -2.6294 1.2265 -1.0334 C.ar 1 <1> -0.0691 11 C11 -1.4508 1.7528 -1.5756 C.ar 1 <1> -0.0671 12 C12 -0.2082 1.2568 -1.1635 C.ar 1 <1> -0.0406 13 C13 -1.2535 -1.3945 1.3624 C.3 1 <1> -0.0307 14 C14 -0.5372 -0.7653 2.8537 C.3 1 <1> -0.0617 15 F15 3.2700 1.6342 -0.9443 F 1 <1> -0.1901 16 H16 2.2706 0.4324 1.8931 H 1 <1> 0.0616 17 H17 1.4920 1.7367 0.9249 H 1 <1> 0.0616 18 H18 -3.4778 -0.2033 0.3409 H 1 <1> 0.0579 19 H19 -3.5916 1.6105 -1.3525 H 1 <1> 0.0576 20 H20 -1.5004 2.5444 -2.3145 H 1 <1> 0.0576 21 H21 0.7043 1.6643 -1.5834 H 1 <1> 0.0600 22 H22 -2.2660 -1.7639 1.5820 H 1 <1> 0.0305 23 H23 -0.6276 -2.2171 0.9863 H 1 <1> 0.0305 24 H24 -0.4905 -1.5742 3.5976 H 1 <1> 0.0232 25 H25 0.4818 -0.4014 2.6559 H 1 <1> 0.0232 26 H26 -1.1567 0.0519 3.2517 H 1 <1> 0.0232 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 2 1 6 5 6 2 7 4 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 7 ar 14 8 13 1 15 13 14 1 16 2 15 1 17 3 16 1 18 3 17 1 19 9 18 1 20 10 19 1 21 11 20 1 22 12 21 1 23 13 22 1 24 13 23 1 25 14 24 1 26 14 25 1 27 14 26 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 24 25 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:51 2004 @MOLECULE 24 25 1 47 48 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.5859 3.3117 -0.0201 N.am 1 <1> -0.1119 2 N2 1.6057 2.2212 -0.9756 N.2 1 <1> -0.1814 3 C3 0.3775 1.7474 -1.0713 C.2 1 <1> 0.1513 4 C4 -0.4774 2.5401 -0.1595 C.2 1 <1> 0.1183 5 C5 0.3101 3.4500 0.4301 C.2 1 <1> 0.1603 6 N6 -0.1038 4.3718 1.3404 N.pl3 1 <1> -0.3249 7 C7 -0.0095 3.8021 2.6922 C.3 1 <1> 0.0062 8 C8 -1.9073 2.1604 -0.1210 C.2 1 <1> 0.2483 9 N9 -2.3230 1.1567 -0.8883 N.am 1 <1> -0.1958 10 C10 -1.5036 0.4810 -1.6889 C.2 1 <1> 0.3206 11 N11 -0.2051 0.7503 -1.7897 N.am 1 <1> -0.2202 12 C12 0.6228 -0.0513 -2.7023 C.3 1 <1> 0.0418 13 C13 1.1022 -1.3106 -1.9817 C.3 1 <1> -0.0311 14 C14 1.9875 -2.1289 -2.9205 C.3 1 <1> -0.0539 15 C15 2.4434 -3.4003 -2.2103 C.3 1 <1> -0.0652 16 O16 -1.9753 -0.4492 -2.3778 O.2 1 <1> -0.3160 17 C17 -3.7433 0.7796 -0.8501 C.3 1 <1> 0.0461 18 C18 -4.5020 1.5415 -1.9358 C.3 1 <1> -0.0331 19 C19 -5.9815 1.1726 -1.8765 C.3 1 <1> -0.0632 20 O20 -2.6961 2.7615 0.6066 O.2 1 <1> -0.3282 21 C21 2.6306 4.0466 0.3505 C.2 1 <1> 0.3835 22 O22 2.4794 4.9718 1.1313 O.2 1 <1> -0.2771 23 O23 3.8584 3.7689 -0.1373 O.3 1 <1> -0.2943 24 C24 4.9535 4.5776 0.3006 C.3 1 <1> 0.0437 25 H25 -0.4325 5.3221 1.1171 H 1 <1> 0.1642 26 H26 -0.3458 4.5535 3.4218 H 1 <1> 0.0459 27 H27 -0.6532 2.9136 2.7706 H 1 <1> 0.0459 28 H28 1.0333 3.5304 2.9128 H 1 <1> 0.0459 29 H29 0.0304 -0.3474 -3.5805 H 1 <1> 0.0543 30 H30 1.4992 0.5322 -3.0206 H 1 <1> 0.0543 31 H31 1.6877 -1.0319 -1.0932 H 1 <1> 0.0286 32 H32 0.2376 -1.9222 -1.6845 H 1 <1> 0.0286 33 H33 1.4194 -2.4079 -3.8202 H 1 <1> 0.0263 34 H34 2.8737 -1.5420 -3.2035 H 1 <1> 0.0263 35 H35 3.0797 -3.9831 -2.8926 H 1 <1> 0.0230 36 H36 3.0241 -3.1410 -1.3128 H 1 <1> 0.0230 37 H37 1.5698 -4.0069 -1.9295 H 1 <1> 0.0230 38 H38 -3.8477 -0.2999 -1.0337 H 1 <1> 0.0550 39 H39 -4.1712 1.0364 0.1301 H 1 <1> 0.0550 40 H40 -4.3983 2.6244 -1.7733 H 1 <1> 0.0284 41 H41 -4.1072 1.2714 -2.9263 H 1 <1> 0.0284 42 H42 -6.5200 1.7249 -2.6607 H 1 <1> 0.0230 43 H43 -6.1062 0.0934 -2.0487 H 1 <1> 0.0230 44 H44 -6.3973 1.4464 -0.8957 H 1 <1> 0.0230 45 H45 5.8756 4.2251 -0.1847 H 1 <1> 0.0504 46 H46 4.7802 5.6271 0.0207 H 1 <1> 0.0504 47 H47 5.0686 4.4944 1.3914 H 1 <1> 0.0504 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 1 8 4 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 3 1 13 11 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 10 16 2 18 9 17 1 19 17 18 1 20 18 19 1 21 8 20 2 22 1 21 1 23 21 22 2 24 21 23 1 25 23 24 1 26 6 25 1 27 7 26 1 28 7 27 1 29 7 28 1 30 12 29 1 31 12 30 1 32 13 31 1 33 13 32 1 34 14 33 1 35 14 34 1 36 15 35 1 37 15 36 1 38 15 37 1 39 17 38 1 40 17 39 1 41 18 40 1 42 18 41 1 43 19 42 1 44 19 43 1 45 19 44 1 46 24 45 1 47 24 46 1 48 24 47 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 23 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:51 2004 @MOLECULE 22 23 1 37 38 1 0 0 SMALL GASTEIGER @ATOM 1 N1 5.3745 0.8234 2.1924 N.pl3 1 <1> 0.0852 2 O2 5.7960 1.5601 3.0646 O.2 1 <1> -0.1691 3 O3 6.1434 0.1134 1.5714 O.2 1 <1> -0.1691 4 C4 3.9365 0.7911 1.8891 C.ar 1 <1> 0.1489 5 C5 3.4478 -0.0775 0.9059 C.ar 1 <1> -0.0218 6 C6 2.0782 -0.1082 0.6171 C.ar 1 <1> 0.0101 7 C7 1.1974 0.7296 1.3114 C.ar 1 <1> 0.0388 8 C8 1.6861 1.5982 2.2947 C.ar 1 <1> -0.0444 9 C9 3.0556 1.6290 2.5835 C.ar 1 <1> -0.0293 10 N10 -0.1868 0.6985 1.0195 N.pl3 1 <1> -0.3285 11 C11 -1.1614 1.1291 2.0322 C.3 1 <1> 0.0457 12 C12 -2.5273 0.5923 1.6765 C.ar 1 <1> -0.0264 13 C13 -2.9492 -0.6413 2.1867 C.ar 1 <1> -0.0536 14 C14 -4.2156 -1.1389 1.8569 C.ar 1 <1> -0.0472 15 C15 -5.0599 -0.4029 1.0170 C.ar 1 <1> -0.0475 16 C16 -4.6380 0.8306 0.5069 C.ar 1 <1> -0.0583 17 C17 -3.3716 1.3283 0.8367 C.ar 1 <1> -0.0565 18 C18 -6.6338 -1.0214 0.6072 C.3 1 <1> -0.0395 19 C19 -4.7400 -2.6721 2.4909 C.3 1 <1> -0.0395 20 C20 1.5616 -1.0264 -0.4224 C.2 1 <1> 0.0725 21 O21 0.3819 -1.3371 -0.4301 O.co2 1 <1> -0.5409 22 O22 2.3773 -1.5093 -1.3410 O.co2 1 <1> -0.5409 23 H23 4.1298 -0.7263 0.3682 H 1 <1> 0.0596 24 H24 1.0041 2.2469 2.8324 H 1 <1> 0.0580 25 H25 3.4340 2.3016 3.3448 H 1 <1> 0.0591 26 H26 -0.5115 0.3741 0.0974 H 1 <1> 0.1704 27 H27 -0.8713 0.7387 3.0188 H 1 <1> 0.0555 28 H28 -1.2074 2.2277 2.0623 H 1 <1> 0.0555 29 H29 -2.2954 -1.2111 2.8370 H 1 <1> 0.0624 30 H30 -5.2918 1.4004 -0.1434 H 1 <1> 0.0620 31 H31 -3.0449 2.2835 0.4418 H 1 <1> 0.0621 32 H32 -6.7765 -1.9935 1.1019 H 1 <1> 0.0278 33 H33 -7.4121 -0.3256 0.9536 H 1 <1> 0.0278 34 H34 -6.7111 -1.1588 -0.4814 H 1 <1> 0.0278 35 H35 -3.9426 -3.0898 3.1231 H 1 <1> 0.0278 36 H36 -5.6457 -2.5361 3.1000 H 1 <1> 0.0278 37 H37 -4.9446 -3.3693 1.6651 H 1 <1> 0.0278 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 4 ar 10 7 10 1 11 10 11 1 12 11 12 1 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 12 ar 19 15 18 1 20 14 19 1 21 6 20 1 22 20 21 1 23 20 22 1 24 5 23 1 25 8 24 1 26 9 25 1 27 10 26 1 28 11 27 1 29 11 28 1 30 13 29 1 31 16 30 1 32 17 31 1 33 18 32 1 34 18 33 1 35 18 34 1 36 19 35 1 37 19 36 1 38 19 37 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 18 20 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:51 2004 @MOLECULE 18 20 1 28 30 1 0 0 SMALL GASTEIGER @ATOM 1 N1 4.6224 0.3160 -1.0732 N.pl3 1 <1> -0.1809 2 N2 5.8832 0.7253 -0.4855 N.2 1 <1> -0.0795 3 N3 5.6944 0.9956 0.7202 N.2 1 <1> -0.0761 4 N4 4.2926 0.7864 1.0262 N.2 1 <1> -0.1370 5 C5 3.6963 0.3808 -0.0793 C.2 1 <1> 0.2030 6 C6 2.2598 0.0514 -0.2147 C.2 1 <1> 0.1148 7 C7 1.8653 -0.8756 -1.0982 C.2 1 <1> 0.0577 8 O8 0.5273 -1.2245 -1.2669 O.3 1 <1> -0.3329 9 C9 -0.4770 -0.6185 -0.5155 C.ar 1 <1> 0.0828 10 C10 -0.1557 0.3614 0.4314 C.ar 1 <1> 0.0642 11 C11 -1.1693 0.9670 1.1836 C.ar 1 <1> -0.0343 12 C12 -2.5043 0.5928 0.9889 C.ar 1 <1> -0.0383 13 C13 -2.8256 -0.3870 0.0419 C.ar 1 <1> -0.0483 14 C14 -1.8120 -0.9927 -0.7103 C.ar 1 <1> -0.0271 15 C15 -3.5975 1.2460 1.8002 C.3 1 <1> -0.0278 16 C16 -4.1444 2.4508 1.0399 C.3 1 <1> -0.0608 17 C17 1.2590 0.7460 0.6257 C.2 1 <1> 0.1918 18 O18 1.5871 1.6017 1.4461 O.2 1 <1> -0.3355 19 H19 4.4603 0.0323 -2.0500 H 1 <1> 0.2320 20 H20 2.6182 -1.3745 -1.7066 H 1 <1> 0.0962 21 H21 -0.9205 1.7257 1.9168 H 1 <1> 0.0676 22 H22 -3.8592 -0.6767 -0.1089 H 1 <1> 0.0666 23 H23 -2.0608 -1.7514 -1.4435 H 1 <1> 0.0684 24 H24 -4.4155 0.5301 1.9687 H 1 <1> 0.0317 25 H25 -3.1932 1.5872 2.7646 H 1 <1> 0.0317 26 H26 -4.9396 2.9205 1.6374 H 1 <1> 0.0233 27 H27 -3.3420 3.1842 0.8720 H 1 <1> 0.0233 28 H28 -4.5643 2.1271 0.0761 H 1 <1> 0.0233 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 2 8 7 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 9 ar 16 12 15 1 17 15 16 1 18 10 17 1 19 17 6 1 20 17 18 2 21 1 19 1 22 7 20 1 23 11 21 1 24 13 22 1 25 14 23 1 26 15 24 1 27 15 25 1 28 16 26 1 29 16 27 1 30 16 28 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 17 18 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:51 2004 @MOLECULE 17 18 1 38 39 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.3324 1.1382 1.0404 N.4 1 <1> 0.2330 2 C2 -1.2172 0.7097 0.1839 C.3 1 <1> 0.0084 3 C3 -1.3914 -0.7699 -0.2060 C.3 1 <1> -0.0031 4 C4 -0.2671 -1.2081 -1.1628 C.3 1 <1> -0.0209 5 C5 1.1061 -0.7596 -0.7232 C.ar 1 <1> -0.0173 6 C6 1.2867 0.2331 0.2473 C.ar 1 <1> -0.0112 7 C7 2.5793 0.6171 0.6238 C.ar 1 <1> -0.0563 8 C8 3.6913 0.0083 0.0298 C.ar 1 <1> -0.0359 9 C9 3.5108 -0.9844 -0.9407 C.ar 1 <1> 0.0797 10 C10 2.2181 -1.3684 -1.3172 C.ar 1 <1> 0.0673 11 N11 2.0373 -2.3626 -2.2891 N.pl3 1 <1> -0.3416 12 O12 4.5989 -1.5802 -1.5220 O.3 1 <1> -0.3773 13 C13 0.1206 0.9196 0.9172 C.3 1 <1> 0.1219 14 O14 0.3908 2.3213 1.0033 O.3 1 <1> -0.3818 15 C15 -3.5361 1.3293 0.2185 C.3 1 <1> -0.0281 16 C16 -3.9980 2.7800 0.3224 C.3 1 <1> -0.0219 17 C17 -4.6440 0.4057 0.7168 C.3 1 <1> -0.0219 18 H18 -2.5205 0.4326 1.7352 H 1 <1> 0.2020 19 H19 -2.1025 2.0106 1.4900 H 1 <1> 0.2020 20 H20 -1.2047 1.3238 -0.7286 H 1 <1> 0.0880 21 H21 -1.3494 -1.3968 0.6968 H 1 <1> 0.0324 22 H22 -2.3580 -0.9066 -0.7129 H 1 <1> 0.0324 23 H23 -0.2602 -2.3064 -1.2230 H 1 <1> 0.0314 24 H24 -0.4600 -0.7792 -2.1572 H 1 <1> 0.0314 25 H25 2.7191 1.3858 1.3752 H 1 <1> 0.0606 26 H26 4.6921 0.3056 0.3214 H 1 <1> 0.0625 27 H27 2.8554 -2.8105 -2.7261 H 1 <1> 0.1681 28 H28 1.0863 -2.6451 -2.5661 H 1 <1> 0.1681 29 H29 5.3903 -1.2048 -1.1543 H 1 <1> 0.1929 30 H30 0.0237 0.5241 1.9390 H 1 <1> 0.0698 31 H31 1.2162 2.4500 1.4558 H 1 <1> 0.2105 32 H32 -3.3153 1.0819 -0.8303 H 1 <1> 0.0845 33 H33 -4.8984 2.9143 -0.2951 H 1 <1> 0.0284 34 H34 -4.2410 3.0224 1.3675 H 1 <1> 0.0284 35 H35 -3.2085 3.4522 -0.0447 H 1 <1> 0.0284 36 H36 -5.5404 0.5548 0.0969 H 1 <1> 0.0284 37 H37 -4.3228 -0.6432 0.6355 H 1 <1> 0.0284 38 H38 -4.8882 0.6432 1.7627 H 1 <1> 0.0284 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 5 ar 11 10 11 1 12 9 12 1 13 6 13 1 14 13 2 1 15 13 14 1 16 1 15 1 17 15 16 1 18 15 17 1 19 1 18 1 20 1 19 1 21 2 20 1 22 3 21 1 23 3 22 1 24 4 23 1 25 4 24 1 26 7 25 1 27 8 26 1 28 11 27 1 29 11 28 1 30 12 29 1 31 13 30 1 32 14 31 1 33 15 32 1 34 16 33 1 35 16 34 1 36 16 35 1 37 17 36 1 38 17 37 1 39 17 38 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 18 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:51 2004 @MOLECULE 18 19 1 40 41 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.8260 0.9016 0.5185 N.4 1 <1> 0.2331 2 C2 -1.4164 0.5677 0.2689 C.3 1 <1> 0.0091 3 C3 -0.7071 0.2506 1.5985 C.3 1 <1> -0.0025 4 C4 0.7513 -0.1716 1.3408 C.3 1 <1> -0.0195 5 C5 1.4727 0.7231 0.3614 C.ar 1 <1> -0.0269 6 C6 0.7872 1.6136 -0.4735 C.ar 1 <1> -0.0032 7 C7 1.4982 2.4242 -1.3665 C.ar 1 <1> -0.0465 8 C8 2.8947 2.3443 -1.4245 C.ar 1 <1> -0.0277 9 C9 3.5802 1.4538 -0.5896 C.ar 1 <1> 0.0705 10 C10 2.8692 0.6432 0.3033 C.ar 1 <1> 0.0145 11 C11 3.6086 -0.3173 1.2039 C.3 1 <1> 0.0738 12 O12 3.1174 -1.6435 0.9920 O.3 1 <1> -0.3898 13 O13 4.9468 1.3756 -0.6465 O.3 1 <1> -0.3746 14 C14 -0.7175 1.7372 -0.4490 C.3 1 <1> 0.1249 15 O15 -1.2013 1.8164 -1.7923 O.3 1 <1> -0.3811 16 C16 -3.6372 -0.3230 0.4615 C.3 1 <1> -0.0281 17 C17 -4.1922 -0.5003 -0.9489 C.3 1 <1> -0.0219 18 C18 -4.7923 -0.2146 1.4528 C.3 1 <1> -0.0219 19 H19 -2.9227 1.3147 1.4328 H 1 <1> 0.2020 20 H20 -3.1549 1.5438 -0.1853 H 1 <1> 0.2020 21 H21 -1.3638 -0.3139 -0.3868 H 1 <1> 0.0880 22 H22 -0.7066 1.1449 2.2389 H 1 <1> 0.0324 23 H23 -1.2277 -0.5744 2.1068 H 1 <1> 0.0324 24 H24 1.3023 -0.1438 2.2924 H 1 <1> 0.0321 25 H25 0.7583 -1.1932 0.9331 H 1 <1> 0.0321 26 H26 0.9674 3.1137 -2.0130 H 1 <1> 0.0660 27 H27 3.4452 2.9720 -2.1159 H 1 <1> 0.0678 28 H28 4.6835 -0.2944 0.9713 H 1 <1> 0.0613 29 H29 3.4466 -0.0416 2.2564 H 1 <1> 0.0613 30 H30 3.5867 -2.2418 1.5614 H 1 <1> 0.2099 31 H31 5.2647 1.9881 -1.2994 H 1 <1> 0.1944 32 H32 -0.9819 2.6714 0.0680 H 1 <1> 0.0706 33 H33 -0.7697 2.5380 -2.2344 H 1 <1> 0.2106 34 H34 -3.0202 -1.1925 0.7321 H 1 <1> 0.0845 35 H35 -4.7975 -1.4182 -0.9828 H 1 <1> 0.0284 36 H36 -4.8279 0.3578 -1.2125 H 1 <1> 0.0284 37 H37 -3.3654 -0.5897 -1.6689 H 1 <1> 0.0284 38 H38 -5.3938 -1.1343 1.4038 H 1 <1> 0.0284 39 H39 -4.4005 -0.0969 2.4739 H 1 <1> 0.0284 40 H40 -5.4292 0.6441 1.1942 H 1 <1> 0.0284 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 5 ar 11 10 11 1 12 11 12 1 13 9 13 1 14 6 14 1 15 14 2 1 16 14 15 1 17 1 16 1 18 16 17 1 19 16 18 1 20 1 19 1 21 1 20 1 22 2 21 1 23 3 22 1 24 3 23 1 25 4 24 1 26 4 25 1 27 7 26 1 28 8 27 1 29 11 28 1 30 11 29 1 31 12 30 1 32 13 31 1 33 14 32 1 34 15 33 1 35 16 34 1 36 17 35 1 37 17 36 1 38 17 37 1 39 18 38 1 40 18 39 1 41 18 40 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 62 66 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:51 2004 @MOLECULE 62 66 1 105 109 1 0 0 SMALL GASTEIGER @ATOM 1 N1 10.9348 1.2553 3.8554 N.pl3 1 <1> -0.3080 2 C2 10.2072 1.7190 4.9769 C.ar 1 <1> 0.0512 3 C3 8.9479 1.1089 4.9337 C.ar 1 <1> -0.0050 4 C4 8.9586 0.2538 3.7257 C.2 1 <1> -0.0299 5 C5 10.1585 0.3930 3.1458 C.2 1 <1> 0.0054 6 C6 7.8252 -0.6158 3.2365 C.3 1 <1> 0.0035 7 C7 6.9990 0.1552 2.2081 C.3 1 <1> 0.1245 8 N8 6.4020 1.3374 2.8459 N.am 1 <1> -0.2570 9 C9 6.7005 2.5549 2.4013 C.2 1 <1> 0.3351 10 O10 7.4630 2.6900 1.4586 O.2 1 <1> -0.2946 11 O11 6.1596 3.6410 2.9931 O.3 1 <1> -0.2989 12 C12 6.5133 4.9294 2.4833 C.3 1 <1> 0.0773 13 C13 5.7993 5.9978 3.2762 C.ar 1 <1> -0.0237 14 C14 4.5195 6.4163 2.8929 C.ar 1 <1> -0.0566 15 C15 3.8575 7.4069 3.6280 C.ar 1 <1> -0.0614 16 C16 4.4753 7.9791 4.7464 C.ar 1 <1> -0.0617 17 C17 5.7551 7.5606 5.1298 C.ar 1 <1> -0.0614 18 C18 6.4171 6.5700 4.3946 C.ar 1 <1> -0.0566 19 C19 5.9031 -0.7353 1.6731 C.2 1 <1> 0.2394 20 O20 5.0047 -1.1209 2.4195 O.2 1 <1> -0.3340 21 N21 5.9093 -1.1027 0.3949 N.am 1 <1> -0.1976 22 N22 4.8880 -1.9032 -0.1032 N.am 1 <1> -0.1977 23 C23 4.8996 -2.2791 -1.3789 C.2 1 <1> 0.2389 24 O24 5.8274 -1.9397 -2.1116 O.2 1 <1> -0.3341 25 C25 3.7739 -3.1226 -1.9278 C.3 1 <1> 0.1206 26 N26 2.5119 -2.3742 -1.8376 N.am 1 <1> -0.2847 27 C27 1.5062 -2.8516 -1.1098 C.2 1 <1> 0.2157 28 O28 1.6357 -3.9142 -0.5040 O.2 1 <1> -0.3363 29 C29 0.2055 -2.0891 -1.0272 C.3 1 <1> 0.1039 30 N30 -0.7219 -2.7975 -0.1335 N.am 1 <1> -0.2876 31 C31 -1.9462 -2.3190 0.0692 C.2 1 <1> 0.2184 32 O32 -2.2970 -1.2751 -0.4786 O.2 1 <1> -0.3360 33 C33 -2.9056 -3.0572 0.9718 C.3 1 <1> 0.1122 34 N34 -4.2682 -2.5482 0.7596 N.am 1 <1> -0.2824 35 C35 -5.2503 -3.3880 0.4451 C.2 1 <1> 0.2426 36 O36 -5.0192 -4.5912 0.3354 O.2 1 <1> -0.3323 37 C37 -6.6491 -2.8646 0.2227 C.3 1 <1> 0.0586 38 N38 -6.7186 -2.1912 -1.0822 N.4 1 <1> 0.2286 39 C39 -7.6387 -4.0286 0.2484 C.3 1 <1> 0.0276 40 C40 -9.0478 -3.4934 0.1583 C.ar 1 <1> -0.0343 41 C41 -9.6472 -2.9077 1.2797 C.ar 1 <1> -0.0493 42 C42 -10.9537 -2.4115 1.1960 C.ar 1 <1> -0.0282 43 C43 -11.6607 -2.5010 -0.0090 C.ar 1 <1> 0.0649 44 C44 -11.0612 -3.0868 -1.1304 C.ar 1 <1> -0.0282 45 C45 -9.7548 -3.5830 -1.0468 C.ar 1 <1> -0.0493 46 O46 -12.9391 -2.0155 -0.0908 O.3 1 <1> -0.3750 47 C47 -2.5028 -2.8410 2.4278 C.3 1 <1> -0.0326 48 C48 4.0597 -3.4649 -3.3893 C.3 1 <1> 0.0048 49 C49 2.9549 -4.3432 -3.9259 C.ar 1 <1> -0.0446 50 C50 2.9914 -5.7257 -3.7080 C.ar 1 <1> -0.0585 51 C51 1.9671 -6.5400 -4.2056 C.ar 1 <1> -0.0615 52 C52 0.9062 -5.9719 -4.9210 C.ar 1 <1> -0.0617 53 C53 0.8697 -4.5895 -5.1389 C.ar 1 <1> -0.0615 54 C54 1.8940 -3.7751 -4.6413 C.ar 1 <1> -0.0585 55 C55 8.0027 1.3829 5.9295 C.ar 1 <1> -0.0605 56 C56 8.3169 2.2671 6.9685 C.ar 1 <1> -0.0689 57 C57 9.5762 2.8772 7.0117 C.ar 1 <1> -0.0673 58 C58 10.5213 2.6031 6.0159 C.ar 1 <1> -0.0419 59 H59 7.6420 0.4708 1.3892 H 1 <1> 0.0674 60 H60 3.6933 -4.0406 -1.3494 H 1 <1> 0.0668 61 H61 -2.8755 -4.1201 0.7413 H 1 <1> 0.0661 62 H62 -6.9010 -2.1570 1.0098 H 1 <1> 0.0970 63 H63 11.8986 1.5274 3.6148 H 1 <1> 0.1869 64 H64 10.4689 -0.1138 2.2333 H 1 <1> 0.0718 65 H65 8.2287 -1.5223 2.7617 H 1 <1> 0.0335 66 H66 7.1758 -0.8917 4.0803 H 1 <1> 0.0335 67 H67 5.7714 1.2263 3.6141 H 1 <1> 0.1862 68 H68 7.5986 5.0824 2.5765 H 1 <1> 0.0587 69 H69 6.2127 5.0084 1.4282 H 1 <1> 0.0587 70 H70 4.0411 5.9733 2.0269 H 1 <1> 0.0621 71 H71 2.8665 7.7309 3.3312 H 1 <1> 0.0618 72 H72 3.9627 8.7462 5.3155 H 1 <1> 0.0618 73 H73 6.2334 8.0035 5.9959 H 1 <1> 0.0618 74 H74 7.4081 6.2460 4.6913 H 1 <1> 0.0621 75 H75 6.6488 -0.8030 -0.2079 H 1 <1> 0.2094 76 H76 4.1444 -2.1965 0.4977 H 1 <1> 0.2094 77 H77 2.4095 -1.5062 -2.3234 H 1 <1> 0.1797 78 H78 0.3884 -1.0820 -0.6245 H 1 <1> 0.0627 79 H79 -0.2485 -2.0167 -2.0265 H 1 <1> 0.0627 80 H80 -0.4323 -3.6393 0.3221 H 1 <1> 0.1794 81 H81 -4.4567 -1.5705 0.8517 H 1 <1> 0.1798 82 H82 -7.6546 -1.8448 -1.2233 H 1 <1> 0.2003 83 H83 -6.0750 -1.4157 -1.1035 H 1 <1> 0.2003 84 H84 -6.4956 -2.8432 -1.8178 H 1 <1> 0.2003 85 H85 -7.4549 -4.6934 -0.6084 H 1 <1> 0.0380 86 H86 -7.5304 -4.5896 1.1883 H 1 <1> 0.0380 87 H87 -9.0998 -2.8384 2.2128 H 1 <1> 0.0659 88 H88 -11.4179 -1.9580 2.0643 H 1 <1> 0.0678 89 H89 -11.6086 -3.1562 -2.0635 H 1 <1> 0.0678 90 H90 -9.2907 -4.0366 -1.9151 H 1 <1> 0.0659 91 H91 -13.1879 -1.6557 0.7525 H 1 <1> 0.1944 92 H92 -1.4827 -3.2243 2.5779 H 1 <1> 0.0258 93 H93 -2.5206 -1.7674 2.6665 H 1 <1> 0.0258 94 H94 -3.1909 -3.3843 3.0920 H 1 <1> 0.0258 95 H95 4.1031 -2.5424 -3.9869 H 1 <1> 0.0342 96 H96 5.0140 -4.0066 -3.4658 H 1 <1> 0.0342 97 H97 3.8128 -6.1656 -3.1540 H 1 <1> 0.0620 98 H98 1.9954 -7.6104 -4.0370 H 1 <1> 0.0618 99 H99 0.1130 -6.6024 -5.3062 H 1 <1> 0.0618 100 H100 0.0483 -4.1496 -5.6929 H 1 <1> 0.0618 101 H101 1.8657 -2.7047 -4.8099 H 1 <1> 0.0620 102 H102 7.0276 0.9105 5.8960 H 1 <1> 0.0581 103 H103 7.5851 2.4793 7.7395 H 1 <1> 0.0575 104 H104 9.8195 3.5618 7.8162 H 1 <1> 0.0576 105 H105 11.4964 3.0755 6.0494 H 1 <1> 0.0599 @BOND 1 1 2 1 2 2 3 ar 3 3 4 1 4 4 5 2 5 5 1 1 6 4 6 1 7 6 7 1 8 7 59 1 9 7 8 1 10 8 9 1 11 9 10 2 12 9 11 1 13 11 12 1 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 13 ar 21 7 19 1 22 19 20 2 23 19 21 1 24 21 22 1 25 22 23 1 26 23 24 2 27 23 25 1 28 25 60 1 29 25 26 1 30 26 27 1 31 27 28 2 32 27 29 1 33 29 30 1 34 30 31 1 35 31 32 2 36 31 33 1 37 33 61 1 38 33 34 1 39 34 35 1 40 35 36 2 41 35 37 1 42 37 62 1 43 37 38 1 44 37 39 1 45 39 40 1 46 40 41 ar 47 41 42 ar 48 42 43 ar 49 43 44 ar 50 44 45 ar 51 45 40 ar 52 43 46 1 53 33 47 1 54 25 48 1 55 48 49 1 56 49 50 ar 57 50 51 ar 58 51 52 ar 59 52 53 ar 60 53 54 ar 61 54 49 ar 62 3 55 ar 63 55 56 ar 64 56 57 ar 65 57 58 ar 66 58 2 ar 67 1 63 1 68 5 64 1 69 6 65 1 70 6 66 1 71 8 67 1 72 12 68 1 73 12 69 1 74 14 70 1 75 15 71 1 76 16 72 1 77 17 73 1 78 18 74 1 79 21 75 1 80 22 76 1 81 26 77 1 82 29 78 1 83 29 79 1 84 30 80 1 85 34 81 1 86 38 82 1 87 38 83 1 88 38 84 1 89 39 85 1 90 39 86 1 91 41 87 1 92 42 88 1 93 44 89 1 94 45 90 1 95 46 91 1 96 47 92 1 97 47 93 1 98 47 94 1 99 48 95 1 100 48 96 1 101 50 97 1 102 51 98 1 103 52 99 1 104 53 100 1 105 54 101 1 106 55 102 1 107 56 103 1 108 57 104 1 109 58 105 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 17 17 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:51 2004 @MOLECULE 17 17 1 38 38 1 0 0 SMALL GASTEIGER @ATOM 1 C1 5.1537 0.8219 -1.3003 C.3 1 <1> -0.0620 2 C2 3.5350 0.1113 -1.2129 C.3 1 <1> -0.0165 3 C3 2.6630 0.9444 -0.2746 C.3 1 <1> 0.1441 4 O4 3.2517 0.9674 1.0284 O.3 1 <1> -0.3773 5 C5 2.5568 2.3694 -0.8101 C.3 1 <1> -0.0254 6 C6 1.2846 0.3332 -0.1933 C.2 1 <1> 0.2420 7 O7 0.9695 -0.5773 -0.9579 O.2 1 <1> -0.3280 8 N8 0.4112 0.7795 0.7049 N.am 1 <1> -0.2575 9 C9 -0.9129 0.2805 0.7130 C.ar 1 <1> 0.0543 10 C10 -1.2439 -0.8132 1.5219 C.ar 1 <1> -0.0379 11 C11 -2.5539 -1.3069 1.5298 C.ar 1 <1> -0.0526 12 C12 -3.5330 -0.7069 0.7289 C.ar 1 <1> -0.0521 13 C13 -3.2020 0.3868 -0.0800 C.ar 1 <1> -0.0526 14 C14 -1.8919 0.8805 -0.0880 C.ar 1 <1> -0.0379 15 C15 -4.4188 1.1324 -1.0755 C.3 1 <1> -0.0419 16 C16 -5.1611 -1.3205 0.7388 C.3 1 <1> -0.0418 17 C17 -2.9653 -2.6662 2.5352 C.3 1 <1> -0.0419 18 H18 5.7745 0.2166 -1.9772 H 1 <1> 0.0231 19 H19 5.0923 1.8479 -1.6921 H 1 <1> 0.0231 20 H20 5.6148 0.8288 -0.3017 H 1 <1> 0.0231 21 H21 3.0763 0.1042 -2.2126 H 1 <1> 0.0297 22 H22 3.5987 -0.9150 -0.8222 H 1 <1> 0.0297 23 H23 2.7046 1.4867 1.6059 H 1 <1> 0.2111 24 H24 1.9279 2.9619 -0.1293 H 1 <1> 0.0264 25 H25 3.5562 2.8258 -0.8627 H 1 <1> 0.0264 26 H26 2.0951 2.3615 -1.8084 H 1 <1> 0.0264 27 H27 0.6902 1.4678 1.3746 H 1 <1> 0.2007 28 H28 -0.4859 -1.2777 2.1421 H 1 <1> 0.0603 29 H29 -1.6356 1.7273 -0.7144 H 1 <1> 0.0603 30 H30 -5.3731 0.6050 -0.9300 H 1 <1> 0.0272 31 H31 -4.5447 2.1866 -0.7878 H 1 <1> 0.0272 32 H32 -4.1301 1.0647 -2.1347 H 1 <1> 0.0272 33 H33 -5.2182 -2.1732 1.4313 H 1 <1> 0.0272 34 H34 -5.8551 -0.5371 1.0773 H 1 <1> 0.0272 35 H35 -5.4406 -1.6589 -0.2698 H 1 <1> 0.0272 36 H36 -2.0681 -2.9916 3.0822 H 1 <1> 0.0272 37 H37 -3.7407 -2.3760 3.2594 H 1 <1> 0.0272 38 H38 -3.3262 -3.4979 1.9123 H 1 <1> 0.0272 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 9 10 ar 10 10 11 ar 11 11 12 ar 12 12 13 ar 13 13 14 ar 14 14 9 ar 15 13 15 1 16 12 16 1 17 11 17 1 18 1 18 1 19 1 19 1 20 1 20 1 21 2 21 1 22 2 22 1 23 4 23 1 24 5 24 1 25 5 25 1 26 5 26 1 27 8 27 1 28 10 28 1 29 14 29 1 30 15 30 1 31 15 31 1 32 15 32 1 33 16 33 1 34 16 34 1 35 16 35 1 36 17 36 1 37 17 37 1 38 17 38 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 24 24 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:52 2004 @MOLECULE 24 24 1 54 54 1 0 0 SMALL GASTEIGER @ATOM 1 O1 -6.5750 3.3292 -0.5674 O.3 1 <1> -0.3950 2 C2 -6.5619 1.9243 -0.3009 C.3 1 <1> 0.0445 3 C3 -5.1388 1.3898 -0.4558 C.3 1 <1> -0.0260 4 C4 -5.1268 -0.1134 -0.1820 C.3 1 <1> -0.0299 5 C5 -3.7184 -0.6394 -0.3230 C.2 1 <1> -0.0764 6 C6 -2.9572 -0.8166 0.7655 C.2 1 <1> -0.0847 7 C7 -1.5489 -1.3426 0.6244 C.3 1 <1> -0.0308 8 C8 -0.9262 -1.5090 2.0099 C.3 1 <1> -0.0286 9 C9 0.4810 -2.0383 1.8690 C.2 1 <1> -0.0758 10 C10 1.5220 -1.1964 1.9232 C.2 1 <1> -0.0794 11 C11 2.9292 -1.7257 1.7823 C.3 1 <1> 0.0016 12 C12 3.8796 -0.5745 1.5551 C.2 1 <1> 0.0291 13 C13 3.9440 -0.0209 0.3365 C.2 1 <1> 0.0229 14 C14 4.8679 1.1086 0.0893 C.2 1 <1> 0.1748 15 C15 5.7001 1.5938 1.2129 C.2 1 <1> 0.0223 16 C16 5.6266 1.0319 2.4272 C.2 1 <1> 0.0223 17 C17 4.7065 -0.0980 2.6863 C.2 1 <1> 0.1754 18 O18 4.6321 -0.6203 3.7974 O.2 1 <1> -0.3368 19 C19 6.4938 1.5584 3.5456 C.3 1 <1> -0.0288 20 C20 6.6507 2.7450 0.9865 C.3 1 <1> -0.0288 21 O21 4.9423 1.6308 -1.0219 O.2 1 <1> -0.3368 22 C22 3.0765 -0.5480 -0.7814 C.3 1 <1> -0.0288 23 C23 0.7150 -3.5163 1.6671 C.3 1 <1> -0.0438 24 C24 -3.1677 -0.9658 -1.6907 C.3 1 <1> -0.0438 25 H25 -7.4622 3.6544 -0.4693 H 1 <1> 0.2094 26 H26 -6.9027 1.7366 0.7280 H 1 <1> 0.0557 27 H27 -7.2175 1.4032 -1.0141 H 1 <1> 0.0557 28 H28 -4.7831 1.5677 -1.4813 H 1 <1> 0.0290 29 H29 -4.4728 1.8881 0.2639 H 1 <1> 0.0290 30 H30 -5.4791 -0.3090 0.8415 H 1 <1> 0.0311 31 H31 -5.7738 -0.6297 -0.9064 H 1 <1> 0.0311 32 H32 -3.3543 -0.5812 1.7518 H 1 <1> 0.0572 33 H33 -1.5647 -2.3207 0.1214 H 1 <1> 0.0310 34 H34 -0.9417 -0.6322 0.0442 H 1 <1> 0.0310 35 H35 -0.8910 -0.5363 2.5223 H 1 <1> 0.0313 36 H36 -1.5177 -2.2233 2.6013 H 1 <1> 0.0313 37 H37 1.3532 -0.1305 2.0689 H 1 <1> 0.0576 38 H38 3.2229 -2.2537 2.7015 H 1 <1> 0.0370 39 H39 2.9862 -2.4094 0.9225 H 1 <1> 0.0370 40 H40 7.1040 2.3905 3.1643 H 1 <1> 0.0292 41 H41 5.8629 1.9248 4.3688 H 1 <1> 0.0292 42 H42 7.1605 0.7628 3.9096 H 1 <1> 0.0292 43 H43 6.5735 3.0726 -0.0608 H 1 <1> 0.0292 44 H44 6.3858 3.5853 1.6450 H 1 <1> 0.0292 45 H45 7.6835 2.4234 1.1859 H 1 <1> 0.0292 46 H46 2.4666 -1.3800 -0.3996 H 1 <1> 0.0292 47 H47 2.4095 0.2473 -1.1455 H 1 <1> 0.0292 48 H48 3.7072 -0.9146 -1.6046 H 1 <1> 0.0292 49 H49 1.7966 -3.7000 1.5874 H 1 <1> 0.0274 50 H50 0.3183 -4.0795 2.5246 H 1 <1> 0.0274 51 H51 0.2258 -3.8504 0.7403 H 1 <1> 0.0274 52 H52 -2.1359 -1.3318 -1.5833 H 1 <1> 0.0274 53 H53 -3.7781 -1.7491 -2.1637 H 1 <1> 0.0274 54 H54 -3.1639 -0.0628 -2.3188 H 1 <1> 0.0274 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 2 10 10 11 1 11 11 12 1 12 12 13 2 13 13 14 1 14 14 15 1 15 15 16 2 16 16 17 1 17 17 12 1 18 17 18 2 19 16 19 1 20 15 20 1 21 14 21 2 22 13 22 1 23 9 23 1 24 5 24 1 25 1 25 1 26 2 26 1 27 2 27 1 28 3 28 1 29 3 29 1 30 4 30 1 31 4 31 1 32 6 32 1 33 7 33 1 34 7 34 1 35 8 35 1 36 8 36 1 37 10 37 1 38 11 38 1 39 11 39 1 40 19 40 1 41 19 41 1 42 19 42 1 43 20 43 1 44 20 44 1 45 20 45 1 46 22 46 1 47 22 47 1 48 22 48 1 49 23 49 1 50 23 50 1 51 23 51 1 52 24 52 1 53 24 53 1 54 24 54 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 22 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:52 2004 @MOLECULE 22 22 1 52 52 1 0 0 SMALL GASTEIGER @ATOM 1 O1 -8.5478 1.2072 1.3281 O.3 1 <1> -0.3950 2 C2 -7.3090 0.5905 1.6885 C.3 1 <1> 0.0442 3 C3 -6.2032 1.0869 0.7580 C.3 1 <1> -0.0297 4 C4 -4.8808 0.4230 1.1389 C.3 1 <1> -0.0510 5 C5 -3.7743 0.9225 0.2110 C.3 1 <1> -0.0530 6 C6 -2.4526 0.2555 0.5893 C.3 1 <1> -0.0531 7 C7 -1.3453 0.7580 -0.3360 C.3 1 <1> -0.0531 8 C8 -0.0245 0.0880 0.0397 C.3 1 <1> -0.0530 9 C9 1.0836 0.5935 -0.8830 C.3 1 <1> -0.0527 10 C10 2.4037 -0.0795 -0.5099 C.3 1 <1> -0.0478 11 C11 3.5125 0.4287 -1.4302 C.3 1 <1> -0.0168 12 C12 4.7425 -0.4301 -1.2583 C.2 1 <1> 0.0254 13 C13 5.6971 -0.0285 -0.4079 C.2 1 <1> 0.0226 14 C14 6.9118 -0.8533 -0.2223 C.2 1 <1> 0.1748 15 C15 7.0313 -2.1107 -0.9937 C.2 1 <1> 0.0223 16 C16 6.0698 -2.5017 -1.8412 C.2 1 <1> 0.0223 17 C17 4.8507 -1.6852 -2.0350 C.2 1 <1> 0.1751 18 O18 3.9628 -2.0358 -2.8106 O.2 1 <1> -0.3368 19 C19 6.2323 -3.7921 -2.6085 C.3 1 <1> -0.0288 20 C20 8.2610 -2.9700 -0.8223 C.3 1 <1> -0.0288 21 O21 7.7997 -0.5026 0.5533 O.2 1 <1> -0.3368 22 C22 5.5337 1.2620 0.3590 C.3 1 <1> -0.0288 23 H23 -9.2301 0.8941 1.9103 H 1 <1> 0.2094 24 H24 -7.0482 0.8546 2.7239 H 1 <1> 0.0557 25 H25 -7.3935 -0.5018 1.5900 H 1 <1> 0.0557 26 H26 -6.4460 0.8256 -0.2825 H 1 <1> 0.0287 27 H27 -6.0952 2.1772 0.8554 H 1 <1> 0.0287 28 H28 -4.6192 0.6806 2.1758 H 1 <1> 0.0266 29 H29 -4.9676 -0.6685 1.0341 H 1 <1> 0.0266 30 H30 -4.0171 0.6661 -0.8308 H 1 <1> 0.0265 31 H31 -3.6652 2.0122 0.3134 H 1 <1> 0.0265 32 H32 -2.1910 0.5081 1.6274 H 1 <1> 0.0265 33 H33 -2.5405 -0.8354 0.4795 H 1 <1> 0.0265 34 H34 -1.5880 0.5066 -1.3790 H 1 <1> 0.0265 35 H35 -1.2351 1.8472 -0.2287 H 1 <1> 0.0265 36 H36 0.2370 0.3357 1.0790 H 1 <1> 0.0265 37 H37 -0.1135 -1.0023 -0.0750 H 1 <1> 0.0265 38 H38 0.8410 0.3469 -1.9272 H 1 <1> 0.0265 39 H39 1.1948 1.6821 -0.7708 H 1 <1> 0.0265 40 H40 2.6653 0.1635 0.5305 H 1 <1> 0.0269 41 H41 2.3136 -1.1693 -0.6292 H 1 <1> 0.0269 42 H42 3.1826 0.3724 -2.4780 H 1 <1> 0.0327 43 H43 3.7648 1.4677 -1.1718 H 1 <1> 0.0327 44 H44 7.1924 -4.2535 -2.3340 H 1 <1> 0.0292 45 H45 5.4164 -4.4848 -2.3546 H 1 <1> 0.0292 46 H46 6.2288 -3.5887 -3.6895 H 1 <1> 0.0292 47 H47 8.9326 -2.4929 -0.0934 H 1 <1> 0.0292 48 H48 7.9748 -3.9641 -0.4484 H 1 <1> 0.0292 49 H49 8.7871 -3.0680 -1.7833 H 1 <1> 0.0292 50 H50 4.5735 1.7229 0.0840 H 1 <1> 0.0292 51 H51 5.5369 1.0589 1.4400 H 1 <1> 0.0292 52 H52 6.3493 1.9550 0.1052 H 1 <1> 0.0292 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 2 13 13 14 1 14 14 15 1 15 15 16 2 16 16 17 1 17 17 12 1 18 17 18 2 19 16 19 1 20 15 20 1 21 14 21 2 22 13 22 1 23 1 23 1 24 2 24 1 25 2 25 1 26 3 26 1 27 3 27 1 28 4 28 1 29 4 29 1 30 5 30 1 31 5 31 1 32 6 32 1 33 6 33 1 34 7 34 1 35 7 35 1 36 8 36 1 37 8 37 1 38 9 38 1 39 9 39 1 40 10 40 1 41 10 41 1 42 11 42 1 43 11 43 1 44 19 44 1 45 19 45 1 46 19 46 1 47 20 47 1 48 20 48 1 49 20 49 1 50 22 50 1 51 22 51 1 52 22 52 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 22 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:52 2004 @MOLECULE 22 22 1 54 54 1 0 0 SMALL GASTEIGER @ATOM 1 O1 -8.5388 1.0966 1.3519 O.3 1 <1> -0.3950 2 C2 -7.2663 0.5843 1.7560 C.3 1 <1> 0.0442 3 C3 -6.2157 0.9444 0.7065 C.3 1 <1> -0.0297 4 C4 -4.8655 0.3570 1.1150 C.3 1 <1> -0.0510 5 C5 -3.8052 0.7563 0.0898 C.3 1 <1> -0.0530 6 C6 -2.4650 0.1303 0.4730 C.3 1 <1> -0.0531 7 C7 -1.3945 0.5674 -0.5259 C.3 1 <1> -0.0531 8 C8 -0.0647 -0.0957 -0.1700 C.3 1 <1> -0.0530 9 C9 1.0163 0.3778 -1.1406 C.3 1 <1> -0.0527 10 C10 2.3355 -0.3208 -0.8139 C.3 1 <1> -0.0481 11 C11 3.4274 0.1873 -1.7544 C.3 1 <1> -0.0207 12 C12 4.7200 -0.5365 -1.4624 C.ar 1 <1> -0.0021 13 C13 5.1668 -1.5462 -2.3232 C.ar 1 <1> 0.0786 14 C14 6.3653 -2.2173 -2.0525 C.ar 1 <1> -0.0052 15 C15 7.1170 -1.8787 -0.9209 C.ar 1 <1> -0.0052 16 C16 6.6702 -0.8690 -0.0602 C.ar 1 <1> 0.0783 17 C17 5.4717 -0.1980 -0.3309 C.ar 1 <1> -0.0049 18 C18 4.9898 0.8910 0.5975 C.3 1 <1> -0.0327 19 O19 7.4058 -0.5377 1.0471 O.3 1 <1> -0.3713 20 C20 8.4096 -2.6025 -0.6289 C.3 1 <1> -0.0327 21 C21 6.8472 -3.3063 -2.9809 C.3 1 <1> -0.0327 22 O22 4.4312 -1.8775 -3.4305 O.3 1 <1> -0.3713 23 H23 -9.1865 0.8691 2.0086 H 1 <1> 0.2094 24 H24 -6.9742 1.0283 2.7191 H 1 <1> 0.0557 25 H25 -7.3171 -0.5106 1.8478 H 1 <1> 0.0557 26 H26 -6.5049 0.5271 -0.2693 H 1 <1> 0.0287 27 H27 -6.1208 2.0378 0.6336 H 1 <1> 0.0287 28 H28 -4.5721 0.7467 2.1009 H 1 <1> 0.0266 29 H29 -4.9314 -0.7404 1.1500 H 1 <1> 0.0266 30 H30 -4.0953 0.3938 -0.9074 H 1 <1> 0.0265 31 H31 -3.6953 1.8506 0.0737 H 1 <1> 0.0265 32 H32 -2.1711 0.4647 1.4788 H 1 <1> 0.0265 33 H33 -2.5457 -0.9665 0.4511 H 1 <1> 0.0265 34 H34 -1.6846 0.2607 -1.5416 H 1 <1> 0.0265 35 H35 -1.2699 1.6595 -0.4851 H 1 <1> 0.0265 36 H36 0.2288 0.1823 0.8530 H 1 <1> 0.0265 37 H37 -0.1600 -1.1887 -0.2489 H 1 <1> 0.0265 38 H38 0.7270 0.1279 -2.1720 H 1 <1> 0.0265 39 H39 1.1553 1.4646 -1.0429 H 1 <1> 0.0265 40 H40 2.6278 -0.0998 0.2232 H 1 <1> 0.0269 41 H41 2.2260 -1.4069 -0.9494 H 1 <1> 0.0269 42 H42 3.1397 -0.0051 -2.7985 H 1 <1> 0.0324 43 H43 3.5805 1.2656 -1.6002 H 1 <1> 0.0324 44 H44 5.7119 1.0066 1.4192 H 1 <1> 0.0289 45 H45 4.9132 1.8428 0.0514 H 1 <1> 0.0289 46 H46 4.0100 0.6196 1.0174 H 1 <1> 0.0289 47 H47 8.1813 -1.0855 1.0785 H 1 <1> 0.1956 48 H48 8.5854 -3.3525 -1.4142 H 1 <1> 0.0289 49 H49 9.2462 -1.8883 -0.6221 H 1 <1> 0.0289 50 H50 8.3430 -3.1114 0.3440 H 1 <1> 0.0289 51 H51 6.1250 -3.4220 -3.8026 H 1 <1> 0.0289 52 H52 7.8270 -3.0349 -3.4008 H 1 <1> 0.0289 53 H53 6.9238 -4.2581 -2.4348 H 1 <1> 0.0289 54 H54 3.6557 -1.3297 -3.4619 H 1 <1> 0.1956 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 ar 13 13 14 ar 14 14 15 ar 15 15 16 ar 16 16 17 ar 17 17 12 ar 18 17 18 1 19 16 19 1 20 15 20 1 21 14 21 1 22 13 22 1 23 1 23 1 24 2 24 1 25 2 25 1 26 3 26 1 27 3 27 1 28 4 28 1 29 4 29 1 30 5 30 1 31 5 31 1 32 6 32 1 33 6 33 1 34 7 34 1 35 7 35 1 36 8 36 1 37 8 37 1 38 9 38 1 39 9 39 1 40 10 40 1 41 10 41 1 42 11 42 1 43 11 43 1 44 18 44 1 45 18 45 1 46 18 46 1 47 19 47 1 48 20 48 1 49 20 49 1 50 20 50 1 51 21 51 1 52 21 52 1 53 21 53 1 54 22 54 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 24 24 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:52 2004 @MOLECULE 24 24 1 50 50 1 0 0 SMALL GASTEIGER @ATOM 1 O1 -9.3760 1.3383 1.5021 O.3 1 <1> -0.3950 2 C2 -8.1472 0.7004 1.8601 C.3 1 <1> 0.0451 3 C3 -7.0308 1.1930 0.9404 C.3 1 <1> -0.0189 4 C4 -5.7192 0.5064 1.3187 C.3 1 <1> 0.0112 5 C5 -4.6524 0.9774 0.4402 C.1 1 <1> -0.1012 6 C6 -3.7756 1.3645 -0.2818 C.1 1 <1> -0.0894 7 C7 -2.7087 1.8355 -1.1603 C.3 1 <1> 0.0705 8 C8 -1.4555 1.1796 -0.7989 C.1 1 <1> -0.0894 9 C9 -0.4254 0.6404 -0.5018 C.1 1 <1> -0.1013 10 C10 0.8279 -0.0156 -0.1404 C.3 1 <1> 0.0092 11 C11 1.9444 0.4774 -1.0598 C.3 1 <1> -0.0418 12 C12 3.2552 -0.2119 -0.6839 C.3 1 <1> -0.0470 13 C13 4.3725 0.2838 -1.6009 C.3 1 <1> -0.0168 14 C14 5.5916 -0.5900 -1.4265 C.2 1 <1> 0.0254 15 C15 6.5488 -0.2006 -0.5734 C.2 1 <1> 0.0226 16 C16 7.7531 -1.0401 -0.3855 C.2 1 <1> 0.1748 17 C17 7.8592 -2.2983 -1.1576 C.2 1 <1> 0.0223 18 C18 6.8952 -2.6771 -2.0078 C.2 1 <1> 0.0223 19 C19 5.6865 -1.8458 -2.2040 C.2 1 <1> 0.1751 20 O20 4.7964 -2.1850 -2.9821 O.2 1 <1> -0.3368 21 C21 7.0440 -3.9687 -2.7757 C.3 1 <1> -0.0288 22 C22 9.0781 -3.1726 -0.9838 C.3 1 <1> -0.0288 23 O23 8.6432 -0.7008 0.3926 O.2 1 <1> -0.3368 24 C24 6.3992 1.0912 0.1940 C.3 1 <1> -0.0288 25 H25 -10.0650 1.0275 2.0776 H 1 <1> 0.2094 26 H26 -7.8873 0.9483 2.8998 H 1 <1> 0.0557 27 H27 -8.2461 -0.3893 1.7478 H 1 <1> 0.0557 28 H28 -7.2726 0.9478 -0.1043 H 1 <1> 0.0296 29 H29 -6.9084 2.2804 1.0517 H 1 <1> 0.0296 30 H30 -5.4573 0.7498 2.3589 H 1 <1> 0.0398 31 H31 -5.8212 -0.5826 1.2026 H 1 <1> 0.0398 32 H32 -2.9503 1.5905 -2.2051 H 1 <1> 0.0532 33 H33 -2.5864 2.9229 -1.0487 H 1 <1> 0.0532 34 H34 1.0898 0.2277 0.8998 H 1 <1> 0.0397 35 H35 0.7259 -1.1046 -0.2566 H 1 <1> 0.0397 36 H36 1.7015 0.2348 -2.1048 H 1 <1> 0.0274 37 H37 2.0685 1.5644 -0.9462 H 1 <1> 0.0274 38 H38 3.5170 0.0269 0.3574 H 1 <1> 0.0270 39 H39 3.1522 -1.3004 -0.8045 H 1 <1> 0.0270 40 H40 4.0447 0.2324 -2.6496 H 1 <1> 0.0327 41 H41 4.6366 1.3194 -1.3408 H 1 <1> 0.0327 42 H42 7.9977 -4.4419 -2.4992 H 1 <1> 0.0292 43 H43 6.2192 -4.6517 -2.5244 H 1 <1> 0.0292 44 H44 7.0457 -3.7644 -3.8565 H 1 <1> 0.0292 45 H45 9.7536 -2.7041 -0.2529 H 1 <1> 0.0292 46 H46 8.7790 -4.1634 -0.6113 H 1 <1> 0.0292 47 H47 9.6054 -3.2762 -1.9436 H 1 <1> 0.0292 48 H48 5.4453 1.5638 -0.0829 H 1 <1> 0.0292 49 H49 6.3974 0.8873 1.2749 H 1 <1> 0.0292 50 H50 7.2237 1.7745 -0.0574 H 1 <1> 0.0292 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 3 6 6 7 1 7 7 8 1 8 8 9 3 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 2 15 15 16 1 16 16 17 1 17 17 18 2 18 18 19 1 19 19 14 1 20 19 20 2 21 18 21 1 22 17 22 1 23 16 23 2 24 15 24 1 25 1 25 1 26 2 26 1 27 2 27 1 28 3 28 1 29 3 29 1 30 4 30 1 31 4 31 1 32 7 32 1 33 7 33 1 34 10 34 1 35 10 35 1 36 11 36 1 37 11 37 1 38 12 38 1 39 12 39 1 40 13 40 1 41 13 41 1 42 21 42 1 43 21 43 1 44 21 44 1 45 22 45 1 46 22 46 1 47 22 47 1 48 24 48 1 49 24 49 1 50 24 50 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 22 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:52 2004 @MOLECULE 22 22 1 48 48 1 0 0 SMALL GASTEIGER @ATOM 1 O1 -5.9045 -3.5524 0.5707 O.3 1 <1> -0.3910 2 C2 -5.2074 -2.3257 0.8034 C.3 1 <1> 0.0624 3 C3 -6.1978 -1.2446 1.1644 C.2 1 <1> -0.0626 4 C4 -5.7740 0.0089 1.3760 C.2 1 <1> -0.0821 5 C5 -4.3059 0.3402 1.2535 C.3 1 <1> -0.0165 6 C6 -4.0853 1.7899 1.6139 C.2 1 <1> -0.0842 7 C7 -2.8611 2.3259 1.5157 C.2 1 <1> -0.0876 8 C8 -1.7022 1.4802 1.0447 C.3 1 <1> -0.0347 9 C9 -0.4187 2.3086 1.0823 C.3 1 <1> -0.0492 10 C10 0.7554 1.4504 0.6136 C.3 1 <1> -0.0476 11 C11 2.0394 2.2777 0.6547 C.3 1 <1> -0.0168 12 C12 3.1392 1.5361 -0.0669 C.2 1 <1> 0.0254 13 C13 3.9808 0.7752 0.6461 C.2 1 <1> 0.0226 14 C14 5.0667 0.0388 -0.0387 C.2 1 <1> 0.1748 15 C15 5.1866 0.1708 -1.5079 C.2 1 <1> 0.0223 16 C16 4.3388 0.9349 -2.2099 C.2 1 <1> 0.0223 17 C17 3.2490 1.6759 -1.5362 C.2 1 <1> 0.1751 18 O18 2.4659 2.3797 -2.1720 O.2 1 <1> -0.3368 19 C19 4.4972 1.0414 -3.7078 C.3 1 <1> -0.0288 20 C20 6.2862 -0.5704 -2.2302 C.3 1 <1> -0.0288 21 O21 5.8498 -0.6650 0.5972 O.2 1 <1> -0.3368 22 C22 3.8216 0.6693 2.1439 C.3 1 <1> -0.0288 23 H23 -5.2755 -4.2274 0.3443 H 1 <1> 0.2098 24 H24 -4.4987 -2.4514 1.6352 H 1 <1> 0.0601 25 H25 -4.6679 -2.0248 -0.1067 H 1 <1> 0.0601 26 H26 -7.2566 -1.4836 1.2528 H 1 <1> 0.0592 27 H27 -6.4883 0.7886 1.6363 H 1 <1> 0.0573 28 H28 -3.7226 -0.2902 1.9407 H 1 <1> 0.0350 29 H29 -3.9715 0.1758 0.2186 H 1 <1> 0.0350 30 H30 -4.9211 2.3998 1.9536 H 1 <1> 0.0572 31 H31 -2.7020 3.3714 1.7756 H 1 <1> 0.0569 32 H32 -1.5832 0.6091 1.7057 H 1 <1> 0.0307 33 H33 -1.8799 1.1458 0.0120 H 1 <1> 0.0307 34 H34 -0.5150 3.1762 0.4130 H 1 <1> 0.0268 35 H35 -0.2237 2.6478 2.1103 H 1 <1> 0.0268 36 H36 0.8706 0.5812 1.2777 H 1 <1> 0.0269 37 H37 0.5821 1.1131 -0.4189 H 1 <1> 0.0269 38 H38 1.8761 3.2449 0.1568 H 1 <1> 0.0327 39 H39 2.3452 2.4402 1.6987 H 1 <1> 0.0327 40 H40 5.3534 0.4264 -4.0220 H 1 <1> 0.0292 41 H41 3.5893 0.6736 -4.2081 H 1 <1> 0.0292 42 H42 4.6843 2.0875 -3.9918 H 1 <1> 0.0292 43 H43 6.8761 -1.1396 -1.4967 H 1 <1> 0.0292 44 H44 5.8511 -1.2693 -2.9596 H 1 <1> 0.0292 45 H45 6.9462 0.1445 -2.7433 H 1 <1> 0.0292 46 H46 2.9654 1.2846 2.4574 H 1 <1> 0.0292 47 H47 3.6342 -0.3766 2.4282 H 1 <1> 0.0292 48 H48 4.7293 1.0371 2.6445 H 1 <1> 0.0292 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 1 6 6 7 2 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 2 13 13 14 1 14 14 15 1 15 15 16 2 16 16 17 1 17 17 12 1 18 17 18 2 19 16 19 1 20 15 20 1 21 14 21 2 22 13 22 1 23 1 23 1 24 2 24 1 25 2 25 1 26 3 26 1 27 4 27 1 28 5 28 1 29 5 29 1 30 6 30 1 31 7 31 1 32 8 32 1 33 8 33 1 34 9 34 1 35 9 35 1 36 10 36 1 37 10 37 1 38 11 38 1 39 11 39 1 40 19 40 1 41 19 41 1 42 19 42 1 43 20 43 1 44 20 44 1 45 20 45 1 46 22 46 1 47 22 47 1 48 22 48 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 26 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:52 2004 @MOLECULE 26 26 1 52 52 1 0 0 SMALL GASTEIGER @ATOM 1 O1 8.0312 0.1193 -0.4536 O.3 1 <1> -0.3404 2 C2 7.6926 -0.6070 0.7308 C.3 1 <1> 0.0363 3 C3 7.1119 1.0061 -0.9491 C.2 1 <1> 0.1830 4 C4 7.4103 1.6922 -2.0607 C.2 1 <1> 0.1830 5 C5 6.4334 2.6559 -2.6151 C.2 1 <1> 0.2132 6 C6 5.1428 2.8303 -1.9120 C.2 1 <1> 0.0292 7 C7 4.8560 2.1383 -0.8010 C.2 1 <1> 0.0320 8 C8 5.8249 1.1719 -0.2374 C.2 1 <1> 0.2135 9 O9 5.5707 0.5321 0.7819 O.2 1 <1> -0.3298 10 C10 3.5270 2.3471 -0.1152 C.3 1 <1> -0.0161 11 C11 2.4866 1.4081 -0.7240 C.3 1 <1> -0.0469 12 C12 1.1293 1.6579 -0.0680 C.3 1 <1> -0.0418 13 C13 0.0994 0.6865 -0.6429 C.3 1 <1> 0.0091 14 C14 -1.2072 0.9552 -0.0494 C.1 1 <1> -0.1022 15 C15 -2.2811 1.1760 0.4384 C.1 1 <1> -0.1022 16 C16 -3.5877 1.4446 1.0319 C.3 1 <1> 0.0100 17 C17 -4.6177 0.4733 0.4570 C.3 1 <1> -0.0313 18 C18 -5.9942 0.7851 1.0426 C.3 1 <1> 0.0101 19 C19 -6.9699 -0.1715 0.5282 C.1 1 <1> -0.0999 20 C20 -7.7718 -0.9578 0.1055 C.1 1 <1> -0.0743 21 C21 -8.7475 -1.9144 -0.4088 C.3 1 <1> 0.1048 22 O22 -10.0357 -1.6226 0.1392 O.3 1 <1> -0.3825 23 C23 4.1291 3.8076 -2.4576 C.3 1 <1> -0.0281 24 O24 6.6877 3.2957 -3.6344 O.2 1 <1> -0.3298 25 O25 8.6163 1.5022 -2.6823 O.3 1 <1> -0.3404 26 C26 8.8936 2.2676 -3.8579 C.3 1 <1> 0.0363 27 H27 8.5291 -1.2705 0.9955 H 1 <1> 0.0497 28 H28 7.5133 0.0919 1.5610 H 1 <1> 0.0497 29 H29 6.7944 -1.2166 0.5531 H 1 <1> 0.0497 30 H30 3.6221 2.1252 0.9580 H 1 <1> 0.0328 31 H31 3.1941 3.3861 -0.2553 H 1 <1> 0.0328 32 H32 2.4001 1.5972 -1.8041 H 1 <1> 0.0270 33 H33 2.7798 0.3625 -0.5486 H 1 <1> 0.0270 34 H34 1.2042 1.4962 1.0174 H 1 <1> 0.0274 35 H35 0.8002 2.6875 -0.2719 H 1 <1> 0.0274 36 H36 0.0294 0.8188 -1.7326 H 1 <1> 0.0397 37 H37 0.3909 -0.3480 -0.4087 H 1 <1> 0.0397 38 H38 -3.5377 1.3064 2.1220 H 1 <1> 0.0398 39 H39 -3.8992 2.4733 0.7981 H 1 <1> 0.0398 40 H40 -4.6632 0.5820 -0.6366 H 1 <1> 0.0283 41 H41 -4.3444 -0.5591 0.7202 H 1 <1> 0.0283 42 H42 -5.9602 0.7041 2.1391 H 1 <1> 0.0398 43 H43 -6.3026 1.7998 0.7509 H 1 <1> 0.0398 44 H44 -8.8016 -1.8393 -1.5049 H 1 <1> 0.0694 45 H45 -8.4592 -2.9349 -0.1166 H 1 <1> 0.0694 46 H46 -10.6649 -2.2485 -0.1996 H 1 <1> 0.2107 47 H47 4.5367 4.2771 -3.3650 H 1 <1> 0.0292 48 H48 3.1992 3.2792 -2.7145 H 1 <1> 0.0292 49 H49 3.9225 4.5893 -1.7118 H 1 <1> 0.0292 50 H50 9.8927 1.9999 -4.2321 H 1 <1> 0.0497 51 H51 8.1483 2.0442 -4.6354 H 1 <1> 0.0497 52 H52 8.8764 3.3412 -3.6192 H 1 <1> 0.0497 @BOND 1 1 2 1 2 1 3 1 3 3 4 2 4 4 5 1 5 5 6 1 6 6 7 2 7 7 8 1 8 8 3 1 9 8 9 2 10 7 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 3 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 20 3 21 20 21 1 22 21 22 1 23 6 23 1 24 5 24 2 25 4 25 1 26 25 26 1 27 2 27 1 28 2 28 1 29 2 29 1 30 10 30 1 31 10 31 1 32 11 32 1 33 11 33 1 34 12 34 1 35 12 35 1 36 13 36 1 37 13 37 1 38 16 38 1 39 16 39 1 40 17 40 1 41 17 41 1 42 18 42 1 43 18 43 1 44 21 44 1 45 21 45 1 46 22 46 1 47 23 47 1 48 23 48 1 49 23 49 1 50 26 50 1 51 26 51 1 52 26 52 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 28 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:52 2004 @MOLECULE 26 28 1 54 56 1 0 0 SMALL GASTEIGER @ATOM 1 N1 7.2016 1.0340 -0.9902 N.am 1 <1> -0.2542 2 C2 5.8593 0.5977 -0.8902 C.ar 1 <1> 0.0682 3 C3 4.8349 1.3392 -1.4910 C.ar 1 <1> 0.0055 4 C4 3.5070 0.9069 -1.3916 C.ar 1 <1> -0.0264 5 C5 3.2035 -0.2668 -0.6914 C.ar 1 <1> 0.0616 6 C6 4.2278 -1.0083 -0.0906 C.ar 1 <1> -0.0336 7 C7 5.5557 -0.5760 -0.1900 C.ar 1 <1> -0.0312 8 O8 1.9040 -0.6898 -0.5941 O.3 1 <1> -0.3604 9 C9 1.1066 -0.1691 0.4726 C.3 1 <1> 0.0508 10 C10 -0.2889 -0.7889 0.4147 C.3 1 <1> -0.0201 11 C11 -1.2243 -0.0260 1.3516 C.3 1 <1> 0.0275 12 C12 -2.6392 -0.5170 1.1597 C.2 1 <1> 0.1958 13 O13 -2.8806 -1.3856 0.3228 O.2 1 <1> -0.3384 14 N14 -3.6245 -0.0104 1.8955 N.am 1 <1> -0.2853 15 C15 -5.0042 -0.4780 1.6985 C.3 1 <1> 0.0400 16 C16 -5.5535 -1.0620 3.0134 C.3 1 <1> -0.0302 17 C17 -7.0243 -1.4943 2.8665 C.3 1 <1> -0.0510 18 C18 -7.9026 -0.3381 2.3534 C.3 1 <1> -0.0529 19 C19 -7.3532 0.2459 1.0386 C.3 1 <1> -0.0510 20 C20 -5.8825 0.6782 1.1855 C.3 1 <1> -0.0302 21 C21 -3.3339 1.0172 2.9056 C.3 1 <1> 0.0181 22 C22 1.7596 -0.5102 1.8090 C.3 1 <1> -0.0414 23 C23 5.1865 2.5756 -2.2245 C.2 1 <1> -0.0441 24 C24 6.4684 2.9586 -2.2988 C.2 1 <1> 0.0096 25 C25 7.5199 2.1447 -1.6488 C.2 1 <1> 0.2344 26 O26 8.6961 2.4980 -1.7182 O.2 1 <1> -0.3277 27 H27 7.9252 0.4966 -0.5571 H 1 <1> 0.2015 28 H28 2.7138 1.4810 -1.8568 H 1 <1> 0.0643 29 H29 3.9928 -1.9171 0.4515 H 1 <1> 0.0637 30 H30 6.3488 -1.1501 0.2752 H 1 <1> 0.0639 31 H31 1.0334 0.9249 0.3845 H 1 <1> 0.0559 32 H32 -0.6828 -0.7259 -0.6104 H 1 <1> 0.0293 33 H33 -0.2437 -1.8402 0.7352 H 1 <1> 0.0293 34 H34 -0.9267 -0.1973 2.3966 H 1 <1> 0.0375 35 H35 -1.1864 1.0491 1.1223 H 1 <1> 0.0375 36 H36 -5.0101 -1.2665 0.9315 H 1 <1> 0.0552 37 H37 -4.9595 -1.9434 3.2966 H 1 <1> 0.0287 38 H38 -5.4933 -0.2994 3.8038 H 1 <1> 0.0287 39 H39 -7.0898 -2.3248 2.1483 H 1 <1> 0.0266 40 H40 -7.4094 -1.8142 3.8459 H 1 <1> 0.0266 41 H41 -8.9217 -0.7089 2.1692 H 1 <1> 0.0265 42 H42 -7.9256 0.4636 3.1062 H 1 <1> 0.0265 43 H43 -7.4133 -0.5167 0.2482 H 1 <1> 0.0266 44 H44 -7.9472 1.1273 0.7553 H 1 <1> 0.0266 45 H45 -5.4974 0.9982 0.2061 H 1 <1> 0.0287 46 H46 -5.8171 1.5087 1.9038 H 1 <1> 0.0287 47 H47 -2.2547 1.2298 2.9000 H 1 <1> 0.0480 48 H48 -3.8821 1.9411 2.6693 H 1 <1> 0.0480 49 H49 -3.6223 0.6547 3.9032 H 1 <1> 0.0480 50 H50 1.1404 -0.1064 2.6236 H 1 <1> 0.0252 51 H51 1.8334 -1.6018 1.9226 H 1 <1> 0.0252 52 H52 2.7613 -0.0589 1.8631 H 1 <1> 0.0252 53 H53 4.4084 3.1703 -2.7008 H 1 <1> 0.0631 54 H54 6.7360 3.8670 -2.8364 H 1 <1> 0.0715 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 20 15 1 22 14 21 1 23 9 22 1 24 3 23 1 25 23 24 2 26 24 25 1 27 25 1 1 28 25 26 2 29 1 27 1 30 4 28 1 31 6 29 1 32 7 30 1 33 9 31 1 34 10 32 1 35 10 33 1 36 11 34 1 37 11 35 1 38 15 36 1 39 16 37 1 40 16 38 1 41 17 39 1 42 17 40 1 43 18 41 1 44 18 42 1 45 19 43 1 46 19 44 1 47 20 45 1 48 20 46 1 49 21 47 1 50 21 48 1 51 21 49 1 52 22 50 1 53 22 51 1 54 22 52 1 55 23 53 1 56 24 54 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 16 17 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:52 2004 @MOLECULE 16 17 1 31 32 1 0 0 SMALL GASTEIGER @ATOM 1 N1 4.1887 0.7606 0.9668 N.am 1 <1> -0.2985 2 C2 2.9691 1.5408 0.7123 C.3 1 <1> 0.0344 3 C3 2.5127 1.1944 -0.7172 C.3 1 <1> 0.0177 4 C4 3.2604 -0.1264 -0.9782 C.3 1 <1> 0.0347 5 C5 4.3745 -0.1748 0.0398 C.2 1 <1> 0.1940 6 O6 5.3171 -0.9647 0.0154 O.2 1 <1> -0.3385 7 C7 1.0146 1.0325 -0.8156 C.ar 1 <1> -0.0259 8 C8 0.3543 0.1126 0.0077 C.ar 1 <1> -0.0156 9 C9 -1.0346 -0.0375 -0.0836 C.ar 1 <1> 0.1021 10 C10 -1.7632 0.7322 -0.9982 C.ar 1 <1> 0.1018 11 C11 -1.1029 1.6521 -1.8216 C.ar 1 <1> -0.0188 12 C12 0.2860 1.8022 -1.7303 C.ar 1 <1> -0.0423 13 O13 -3.1224 0.5853 -1.0876 O.3 1 <1> -0.3577 14 C14 -3.8228 1.3862 -2.0431 C.3 1 <1> 0.0324 15 O15 -1.6807 -0.9376 0.7221 O.3 1 <1> -0.3577 16 C16 -0.8960 -1.6944 1.6475 C.3 1 <1> 0.0324 17 H17 4.8026 0.9142 1.7411 H 1 <1> 0.1787 18 H18 2.1799 1.2665 1.4278 H 1 <1> 0.0521 19 H19 3.1796 2.6182 0.7810 H 1 <1> 0.0521 20 H20 2.8181 1.9726 -1.4320 H 1 <1> 0.0385 21 H21 2.5902 -0.9874 -0.8385 H 1 <1> 0.0381 22 H22 3.6826 -0.1407 -1.9938 H 1 <1> 0.0381 23 H23 0.9185 -0.4834 0.7159 H 1 <1> 0.0719 24 H24 -1.6671 2.2481 -2.5298 H 1 <1> 0.0716 25 H25 0.7973 2.5144 -2.3678 H 1 <1> 0.0696 26 H26 -4.8960 1.1508 -1.9898 H 1 <1> 0.0492 27 H27 -3.6784 2.4528 -1.8163 H 1 <1> 0.0492 28 H28 -3.4577 1.1656 -3.0570 H 1 <1> 0.0492 29 H29 -1.5585 -2.3652 2.2141 H 1 <1> 0.0492 30 H30 -0.1544 -2.2985 1.1043 H 1 <1> 0.0492 31 H31 -0.3869 -1.0173 2.3491 H 1 <1> 0.0492 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 1 1 6 5 6 2 7 3 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 7 ar 14 10 13 1 15 13 14 1 16 9 15 1 17 15 16 1 18 1 17 1 19 2 18 1 20 2 19 1 21 3 20 1 22 4 21 1 23 4 22 1 24 8 23 1 25 11 24 1 26 12 25 1 27 14 26 1 28 14 27 1 29 14 28 1 30 16 29 1 31 16 30 1 32 16 31 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 20 22 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:52 2004 @MOLECULE 20 22 1 44 46 1 0 0 SMALL GASTEIGER @ATOM 1 C1 7.2806 1.1686 1.7452 C.3 1 <1> -0.0651 2 C2 6.2416 1.3015 0.3184 C.3 1 <1> -0.0511 3 C3 4.8307 0.8322 0.6703 C.3 1 <1> -0.0128 4 C4 3.9447 0.9056 -0.5725 C.3 1 <1> -0.0318 5 N5 2.5442 1.0901 -0.1656 N.4 1 <1> 0.2381 6 C6 1.7362 1.4499 -1.3397 C.3 1 <1> -0.0114 7 C7 0.2500 1.6276 -0.9774 C.3 1 <1> 0.0688 8 N8 -0.2622 0.4671 -0.2346 N.pl3 1 <1> -0.2861 9 C9 0.5739 -0.0098 0.8764 C.3 1 <1> 0.0688 10 C10 2.0507 -0.1445 0.4613 C.3 1 <1> -0.0114 11 C11 -1.4884 -0.1546 -0.5695 C.ar 1 <1> 0.1192 12 N12 -2.6306 0.2953 -0.0322 N.ar 1 <1> -0.2666 13 C13 -3.8138 -0.2634 -0.3214 C.ar 1 <1> 0.0499 14 C14 -3.8955 -1.3471 -1.2039 C.ar 1 <1> -0.0035 15 C15 -2.7197 -1.8405 -1.7820 C.ar 1 <1> -0.0487 16 C16 -1.4992 -1.2351 -1.4597 C.ar 1 <1> -0.0165 17 C17 -5.1392 -1.9199 -1.4959 C.ar 1 <1> -0.0561 18 C18 -6.3011 -1.4089 -0.9053 C.ar 1 <1> -0.0662 19 C19 -6.2194 -0.3252 -0.0227 C.ar 1 <1> -0.0628 20 C20 -4.9757 0.2476 0.2692 C.ar 1 <1> -0.0385 21 H21 8.2936 1.5081 1.4834 H 1 <1> 0.0230 22 H22 6.8887 1.8017 2.5549 H 1 <1> 0.0230 23 H23 7.3287 0.1213 2.0779 H 1 <1> 0.0230 24 H24 6.1959 2.3492 -0.0135 H 1 <1> 0.0264 25 H25 6.6359 0.6688 -0.4904 H 1 <1> 0.0264 26 H26 4.8613 -0.2087 1.0247 H 1 <1> 0.0317 27 H27 4.4052 1.4814 1.4497 H 1 <1> 0.0317 28 H28 4.2490 1.7579 -1.1977 H 1 <1> 0.0814 29 H29 4.0286 -0.0292 -1.1461 H 1 <1> 0.0814 30 H30 2.4863 1.8308 0.5156 H 1 <1> 0.2035 31 H31 2.1057 2.3979 -1.7576 H 1 <1> 0.0834 32 H32 1.8152 0.6520 -2.0927 H 1 <1> 0.0834 33 H33 0.1325 2.5222 -0.3483 H 1 <1> 0.0571 34 H34 -0.3395 1.7376 -1.8995 H 1 <1> 0.0571 35 H35 0.5129 0.7057 1.7096 H 1 <1> 0.0571 36 H36 0.2151 -0.9971 1.2028 H 1 <1> 0.0571 37 H37 2.6626 -0.3507 1.3518 H 1 <1> 0.0834 38 H38 2.1527 -0.9666 -0.2624 H 1 <1> 0.0834 39 H39 -2.7538 -2.6785 -2.4687 H 1 <1> 0.0608 40 H40 -0.5746 -1.5982 -1.8937 H 1 <1> 0.0674 41 H41 -5.2025 -2.7590 -2.1792 H 1 <1> 0.0597 42 H42 -7.2641 -1.8523 -1.1314 H 1 <1> 0.0584 43 H43 -7.1191 0.0704 0.4347 H 1 <1> 0.0592 44 H44 -4.9124 1.0867 0.9525 H 1 <1> 0.0648 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 5 1 11 8 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 11 ar 18 14 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 13 ar 23 1 21 1 24 1 22 1 25 1 23 1 26 2 24 1 27 2 25 1 28 3 26 1 29 3 27 1 30 4 28 1 31 4 29 1 32 5 30 1 33 6 31 1 34 6 32 1 35 7 33 1 36 7 34 1 37 9 35 1 38 9 36 1 39 10 37 1 40 10 38 1 41 15 39 1 42 16 40 1 43 17 41 1 44 18 42 1 45 19 43 1 46 20 44 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 21 23 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:52 2004 @MOLECULE 21 23 1 41 43 1 0 0 SMALL GASTEIGER @ATOM 1 N1 4.1035 -1.1942 -2.2155 N.am 1 <1> -0.1970 2 N2 3.0116 -0.4599 -1.6065 N.2 1 <1> -0.2085 3 C3 2.3081 -0.9310 -0.5938 C.2 1 <1> 0.0516 4 C4 2.6124 -2.2883 -0.0062 C.3 1 <1> 0.0027 5 C5 3.7711 -3.0735 -0.6484 C.3 1 <1> 0.0415 6 C6 4.4798 -2.4001 -1.7992 C.2 1 <1> 0.2319 7 O7 5.4145 -2.9726 -2.3574 O.2 1 <1> -0.3244 8 C8 1.2078 -0.1191 -0.0275 C.ar 1 <1> 0.0151 9 C9 -0.0980 -0.2784 -0.5066 C.ar 1 <1> -0.0077 10 C10 -1.1388 0.4895 0.0291 C.ar 1 <1> 0.1044 11 C11 -0.8738 1.4168 1.0440 C.ar 1 <1> 0.1030 12 C12 0.4320 1.5762 1.5231 C.ar 1 <1> -0.0173 13 C13 1.4728 0.8082 0.9874 C.ar 1 <1> -0.0344 14 O14 -1.8922 2.1684 1.5682 O.3 1 <1> -0.3573 15 C15 -1.5717 3.1099 2.5956 C.3 1 <1> 0.0325 16 O16 -2.4166 0.3336 -0.4397 O.3 1 <1> -0.3508 17 C17 -3.2665 -0.6035 0.2268 C.3 1 <1> 0.0550 18 C18 -4.5777 0.0474 0.7052 C.3 1 <1> -0.0290 19 C19 -5.6673 -1.0409 0.7132 C.3 1 <1> -0.0509 20 C20 -5.0359 -2.2243 -0.0433 C.3 1 <1> -0.0509 21 C21 -3.7483 -1.7185 -0.7200 C.3 1 <1> -0.0290 22 H22 4.5941 -0.7766 -2.9803 H 1 <1> 0.2288 23 H23 2.8647 -2.1510 1.0556 H 1 <1> 0.0352 24 H24 1.7099 -2.9102 -0.0999 H 1 <1> 0.0352 25 H25 4.5254 -3.2664 0.1286 H 1 <1> 0.0397 26 H26 3.3706 -4.0255 -1.0268 H 1 <1> 0.0397 27 H27 -0.3032 -0.9964 -1.2924 H 1 <1> 0.0730 28 H28 0.6372 2.2943 2.3088 H 1 <1> 0.0722 29 H29 2.4838 0.9315 1.3584 H 1 <1> 0.0707 30 H30 -2.4911 3.6278 2.9062 H 1 <1> 0.0492 31 H31 -1.1445 2.5868 3.4638 H 1 <1> 0.0492 32 H32 -0.8543 3.8515 2.2143 H 1 <1> 0.0492 33 H33 -2.7200 -1.0465 1.0724 H 1 <1> 0.0564 34 H34 -4.4551 0.4468 1.7228 H 1 <1> 0.0287 35 H35 -4.8745 0.8541 0.0189 H 1 <1> 0.0287 36 H36 -5.9188 -1.3401 1.7414 H 1 <1> 0.0266 37 H37 -6.5722 -0.6974 0.1906 H 1 <1> 0.0266 38 H38 -4.7841 -3.0332 0.6582 H 1 <1> 0.0266 39 H39 -5.7284 -2.5969 -0.8124 H 1 <1> 0.0266 40 H40 -2.9934 -2.5155 -0.7898 H 1 <1> 0.0287 41 H41 -3.9558 -1.3098 -1.7199 H 1 <1> 0.0287 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 6 7 2 8 3 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 8 ar 15 11 14 1 16 14 15 1 17 10 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 17 1 24 1 22 1 25 4 23 1 26 4 24 1 27 5 25 1 28 5 26 1 29 9 27 1 30 12 28 1 31 13 29 1 32 15 30 1 33 15 31 1 34 15 32 1 35 17 33 1 36 18 34 1 37 18 35 1 38 19 36 1 39 19 37 1 40 20 38 1 41 20 39 1 42 21 40 1 43 21 41 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 17 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:52 2004 @MOLECULE 17 19 1 29 31 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.3400 -1.7476 1.6663 N.pl3 1 <1> -0.3004 2 C2 0.6132 -0.8676 0.8298 C.ar 1 <1> 0.0990 3 C3 1.3408 -0.0014 0.0050 C.ar 1 <1> 0.0477 4 C4 2.7408 -0.0043 0.0065 C.ar 1 <1> 0.0640 5 N5 3.4256 0.8298 -0.7878 N.ar 1 <1> -0.2798 6 C6 2.8151 1.6943 -1.6097 C.ar 1 <1> 0.0183 7 C7 1.4169 1.7463 -1.6577 C.ar 1 <1> -0.0260 8 C8 0.6688 0.8887 -0.8412 C.ar 1 <1> 0.0020 9 C9 -0.7309 0.9126 -0.8625 C.ar 1 <1> -0.0202 10 C10 -1.4584 0.0464 -0.0377 C.ar 1 <1> 0.0937 11 C11 -0.7864 -0.8437 0.8084 C.ar 1 <1> 0.1195 12 O12 -1.4984 -1.6914 1.6156 O.3 1 <1> -0.3605 13 C13 -2.9260 -1.6324 1.5577 C.3 1 <1> 0.0313 14 O14 -2.8281 0.0697 -0.0587 O.3 1 <1> -0.3625 15 C15 -3.4704 0.9725 -0.9627 C.3 1 <1> 0.0312 16 C16 3.4323 -0.9527 0.9081 C.2 1 <1> -0.0191 17 C17 2.6998 -1.7652 1.6818 C.2 1 <1> 0.0102 18 H18 0.8244 -2.3934 2.2811 H 1 <1> 0.1889 19 H19 3.4039 2.3534 -2.2374 H 1 <1> 0.0921 20 H20 0.9179 2.4438 -2.3206 H 1 <1> 0.0708 21 H21 -1.2513 1.6018 -1.5176 H 1 <1> 0.0665 22 H22 -3.3436 -2.3692 2.2596 H 1 <1> 0.0490 23 H23 -3.2719 -0.6284 1.8446 H 1 <1> 0.0490 24 H24 -3.2704 -1.8713 0.5407 H 1 <1> 0.0490 25 H25 -4.5605 0.8695 -0.8575 H 1 <1> 0.0490 26 H26 -3.1840 2.0077 -0.7257 H 1 <1> 0.0490 27 H27 -3.1862 0.7324 -1.9978 H 1 <1> 0.0490 28 H28 4.5201 -0.9896 0.9422 H 1 <1> 0.0662 29 H29 3.2100 -2.4625 2.3447 H 1 <1> 0.0731 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 3 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 2 ar 13 11 12 1 14 12 13 1 15 10 14 1 16 14 15 1 17 4 16 1 18 16 17 2 19 17 1 1 20 1 18 1 21 6 19 1 22 7 20 1 23 9 21 1 24 13 22 1 25 13 23 1 26 13 24 1 27 15 25 1 28 15 26 1 29 15 27 1 30 16 28 1 31 17 29 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 17 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:52 2004 @MOLECULE 17 19 1 29 31 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -1.8660 0.5733 2.1884 N.pl3 1 <1> -0.2886 2 C2 -1.7089 0.1599 0.9023 C.2 1 <1> 0.1572 3 C3 -0.5471 0.0086 0.2520 C.2 1 <1> 0.0706 4 C4 0.6622 0.6028 0.8645 C.ar 1 <1> 0.0294 5 C5 0.8735 1.5947 1.8296 C.ar 1 <1> 0.0590 6 N6 2.1163 1.9349 2.1976 N.ar 1 <1> -0.2835 7 C7 3.2013 1.3524 1.6692 C.ar 1 <1> 0.0147 8 C8 3.0570 0.3533 0.6992 C.ar 1 <1> -0.0297 9 C9 1.7726 -0.0276 0.2905 C.ar 1 <1> -0.0016 10 C10 1.2777 -1.0229 -0.6868 C.2 1 <1> -0.0161 11 C11 -0.0619 -1.0046 -0.7116 C.2 1 <1> 0.0878 12 O12 -0.8542 -1.7957 -1.5011 O.3 1 <1> -0.3559 13 C13 -0.2127 -2.7212 -2.3824 C.3 1 <1> 0.0338 14 C14 -0.3374 2.4291 1.9968 C.2 1 <1> -0.0208 15 C15 -1.5573 1.8974 2.1546 C.2 1 <1> 0.0102 16 O16 -2.8506 -0.1303 0.2029 O.3 1 <1> -0.3488 17 C17 -4.1053 0.0273 0.8706 C.3 1 <1> 0.0321 18 H18 -2.1533 0.0116 3.0025 H 1 <1> 0.1891 19 H19 4.1907 1.6548 1.9928 H 1 <1> 0.0902 20 H20 3.9313 -0.1212 0.2684 H 1 <1> 0.0686 21 H21 1.9071 -1.6719 -1.2939 H 1 <1> 0.0688 22 H22 -0.9814 -3.2753 -2.9411 H 1 <1> 0.0494 23 H23 0.4269 -2.1793 -3.0946 H 1 <1> 0.0494 24 H24 0.3920 -3.4339 -1.8024 H 1 <1> 0.0494 25 H25 -0.2334 3.5131 1.9914 H 1 <1> 0.0657 26 H26 -2.3850 2.5961 2.2671 H 1 <1> 0.0728 27 H27 -4.9160 -0.2437 0.1782 H 1 <1> 0.0489 28 H28 -4.1485 -0.6336 1.7488 H 1 <1> 0.0489 29 H29 -4.2355 1.0741 1.1822 H 1 <1> 0.0489 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 4 ar 10 9 10 1 11 10 11 2 12 11 3 1 13 11 12 1 14 12 13 1 15 5 14 1 16 14 15 2 17 15 1 1 18 2 16 1 19 16 17 1 20 1 18 1 21 7 19 1 22 8 20 1 23 10 21 1 24 13 22 1 25 13 23 1 26 13 24 1 27 14 25 1 28 15 26 1 29 17 27 1 30 17 28 1 31 17 29 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 25 26 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:52 2004 @MOLECULE 25 26 1 39 40 1 0 0 SMALL GASTEIGER @ATOM 1 S1 5.9929 -2.4426 -0.9706 S.3 1 <1> 0.2121 2 O2 6.9091 -1.7653 -0.1065 O.co2 1 <1> -0.3742 3 O3 6.1634 -3.8557 -0.8326 O.co2 1 <1> -0.3742 4 O4 4.5176 -2.0514 -0.5820 O.3 1 <1> -0.2846 5 C5 4.3428 -1.9612 0.8344 C.3 1 <1> 0.0830 6 C6 2.9178 -1.5045 1.1437 C.3 1 <1> 0.0918 7 C7 2.1020 -1.0241 -0.0709 C.3 1 <1> 0.0704 8 N8 2.0849 0.2985 0.5703 N.am 1 <1> -0.2450 9 C9 0.8013 0.6804 0.8074 C.2 1 <1> 0.0796 10 C10 -0.1043 -0.2224 0.4070 C.2 1 <1> 0.0051 11 C11 0.6152 -1.4056 -0.1952 C.3 1 <1> 0.0047 12 S12 -1.8598 -0.0552 0.5593 S.3 1 <1> -0.1216 13 C13 -2.6471 -1.5174 -0.0531 C.2 1 <1> -0.0193 14 C14 -3.9844 -1.5996 -0.0738 C.2 1 <1> 0.0187 15 N15 -4.7367 -0.5596 0.3756 N.am 1 <1> -0.2716 16 C16 -6.0633 -0.6550 0.3880 C.2 1 <1> 0.2043 17 O17 -6.6085 -1.6953 0.0230 O.2 1 <1> -0.3322 18 C18 -6.8999 0.5140 0.8503 C.3 1 <1> 0.0179 19 C19 0.4403 1.9664 1.4448 C.2 1 <1> 0.0875 20 O20 1.2187 2.5057 2.2140 O.co2 1 <1> -0.5418 21 O21 -0.7238 2.5300 1.1810 O.co2 1 <1> -0.5418 22 C22 2.7876 -0.0820 1.6334 C.2 1 <1> 0.2186 23 O23 3.1834 0.5051 2.6392 O.2 1 <1> -0.3312 24 C24 4.5866 -3.3292 1.4652 C.3 1 <1> -0.0380 25 O25 6.2713 -2.0235 -2.4631 O.co2 1 <1> -0.3742 26 H26 5.0641 -1.2450 1.2548 H 1 <1> 0.0596 27 H27 2.4191 -2.2501 1.7803 H 1 <1> 0.0468 28 H28 2.6085 -1.1331 -1.0412 H 1 <1> 0.0593 29 H29 0.4083 -2.3274 0.3682 H 1 <1> 0.0346 30 H30 0.3425 -1.5428 -1.2519 H 1 <1> 0.0346 31 H31 -2.0447 -2.3502 -0.4130 H 1 <1> 0.0697 32 H32 -4.4688 -2.4992 -0.4505 H 1 <1> 0.0757 33 H33 -4.2925 0.2768 0.6967 H 1 <1> 0.1962 34 H34 -7.9635 0.2404 0.7873 H 1 <1> 0.0347 35 H35 -6.6549 0.7612 1.8937 H 1 <1> 0.0347 36 H36 -6.7156 1.3856 0.2051 H 1 <1> 0.0347 37 H37 4.4502 -3.2510 2.5539 H 1 <1> 0.0254 38 H38 3.8679 -4.0599 1.0658 H 1 <1> 0.0254 39 H39 5.6142 -3.6610 1.2559 H 1 <1> 0.0254 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 2 10 10 11 1 11 11 7 1 12 10 12 1 13 12 13 1 14 13 14 2 15 14 15 1 16 15 16 1 17 16 17 2 18 16 18 1 19 9 19 1 20 19 20 1 21 19 21 1 22 8 22 1 23 22 6 1 24 22 23 2 25 5 24 1 26 1 25 1 27 5 26 1 28 6 27 1 29 7 28 1 30 11 29 1 31 11 30 1 32 13 31 1 33 14 32 1 34 15 33 1 35 18 34 1 36 18 35 1 37 18 36 1 38 24 37 1 39 24 38 1 40 24 39 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 13 14 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:52 2004 @MOLECULE 13 14 1 27 28 1 0 0 SMALL GASTEIGER @ATOM 1 N1 3.0474 2.0029 1.6920 N.4 1 <1> 0.2210 2 C2 2.0797 0.9960 1.2331 C.3 1 <1> -0.0191 3 C3 2.4055 0.5726 -0.2113 C.3 1 <1> -0.0045 4 C4 1.4418 -0.5352 -0.6755 C.3 1 <1> -0.0157 5 C5 -0.0036 -0.2551 -0.3400 C.ar 1 <1> -0.0037 6 C6 -0.3726 0.7236 0.5906 C.ar 1 <1> -0.0210 7 C7 -1.7258 0.9488 0.8702 C.ar 1 <1> -0.0179 8 C8 -2.7099 0.1953 0.2192 C.ar 1 <1> 0.0744 9 C9 -2.3409 -0.7833 -0.7114 C.ar 1 <1> 0.0051 10 C10 -0.9877 -1.0085 -0.9910 C.ar 1 <1> 0.0775 11 O11 -0.6265 -1.9662 -1.9017 O.3 1 <1> -0.3715 12 O12 -4.0341 0.4157 0.4927 O.3 1 <1> -0.3718 13 C13 0.6502 1.5623 1.3190 C.3 1 <1> 0.0203 14 H14 3.9767 1.6173 1.6297 H 1 <1> 0.1997 15 H15 2.9926 2.8232 1.1088 H 1 <1> 0.1997 16 H16 2.8581 2.2497 2.6508 H 1 <1> 0.1997 17 H17 2.1361 0.1144 1.8885 H 1 <1> 0.0854 18 H18 2.2972 1.4372 -0.8826 H 1 <1> 0.0324 19 H19 3.4345 0.1868 -0.2596 H 1 <1> 0.0324 20 H20 1.5206 -0.6395 -1.7677 H 1 <1> 0.0326 21 H21 1.7248 -1.4793 -0.1872 H 1 <1> 0.0326 22 H22 -2.0116 1.7066 1.5907 H 1 <1> 0.0718 23 H23 -3.1029 -1.3667 -1.2155 H 1 <1> 0.0738 24 H24 -1.4108 -2.3781 -2.2449 H 1 <1> 0.1956 25 H25 -4.1052 1.1070 1.1404 H 1 <1> 0.1955 26 H26 0.6596 2.5711 0.8806 H 1 <1> 0.0379 27 H27 0.3722 1.6178 2.3818 H 1 <1> 0.0379 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 5 ar 11 10 11 1 12 8 12 1 13 6 13 1 14 13 2 1 15 1 14 1 16 1 15 1 17 1 16 1 18 2 17 1 19 3 18 1 20 3 19 1 21 4 20 1 22 4 21 1 23 7 22 1 24 9 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 13 27 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 14 15 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:52 2004 @MOLECULE 14 15 1 31 32 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.2693 0.4052 -0.0727 N.4 1 <1> 0.2312 2 C2 -3.1158 -0.6919 0.4180 C.3 1 <1> -0.0222 3 C3 -2.8880 -2.0608 -0.1244 C.3 1 <1> -0.0046 4 C4 -4.1056 -1.2970 -0.5169 C.3 1 <1> -0.0046 5 C5 -1.0060 0.4232 0.6787 C.3 1 <1> -0.0032 6 C6 -0.0190 1.3671 -0.0067 C.3 1 <1> 0.1167 7 O7 -0.3897 2.7217 0.2624 O.3 1 <1> -0.3826 8 C8 1.3720 1.1113 0.5221 C.ar 1 <1> -0.0218 9 C9 2.2152 0.2070 -0.1346 C.ar 1 <1> -0.0411 10 C10 3.5050 -0.0301 0.3556 C.ar 1 <1> 0.0302 11 C11 3.9515 0.6371 1.5026 C.ar 1 <1> -0.0469 12 C12 3.1083 1.5414 2.1592 C.ar 1 <1> -0.0692 13 C13 1.8186 1.7785 1.6690 C.ar 1 <1> -0.0656 14 N14 4.3494 -0.9358 -0.3020 N.pl3 1 <1> -0.3462 15 H15 -2.0654 0.2686 -1.0503 H 1 <1> 0.2017 16 H16 -2.7405 1.2863 0.0603 H 1 <1> 0.2017 17 H17 -3.3780 -0.5395 1.4753 H 1 <1> 0.0850 18 H18 -2.0955 -2.2355 -0.8670 H 1 <1> 0.0322 19 H19 -2.9871 -2.9381 0.5317 H 1 <1> 0.0322 20 H20 -4.2014 -0.8973 -1.5372 H 1 <1> 0.0322 21 H21 -5.0930 -1.5999 -0.1385 H 1 <1> 0.0322 22 H22 -1.1866 0.7799 1.7034 H 1 <1> 0.0842 23 H23 -0.5728 -0.5875 0.7042 H 1 <1> 0.0842 24 H24 -0.0227 1.1874 -1.0919 H 1 <1> 0.0690 25 H25 0.2278 3.3024 -0.1665 H 1 <1> 0.2104 26 H26 1.8694 -0.3096 -1.0226 H 1 <1> 0.0590 27 H27 4.9501 0.4535 1.8823 H 1 <1> 0.0586 28 H28 3.4541 2.0580 3.0472 H 1 <1> 0.0565 29 H29 1.1657 2.4787 2.1775 H 1 <1> 0.0568 30 H30 4.0209 -1.4266 -1.1458 H 1 <1> 0.1670 31 H31 5.2983 -1.1103 0.0587 H 1 <1> 0.1670 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 2 1 5 1 5 1 6 5 6 1 7 6 7 1 8 6 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 8 ar 15 10 14 1 16 1 15 1 17 1 16 1 18 2 17 1 19 3 18 1 20 3 19 1 21 4 20 1 22 4 21 1 23 5 22 1 24 5 23 1 25 6 24 1 26 7 25 1 27 9 26 1 28 11 27 1 29 12 28 1 30 13 29 1 31 14 30 1 32 14 31 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 15 16 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:52 2004 @MOLECULE 15 16 1 36 37 1 0 0 SMALL GASTEIGER @ATOM 1 P1 0.1741 -1.3298 -1.2949 P.3 1 <1> 0.3758 2 O2 0.5940 -2.3039 -2.2980 O.2 1 <1> -0.2461 3 N3 1.1510 -1.4623 0.0530 N.am 1 <1> -0.2667 4 C4 1.6803 -0.2581 0.5938 C.3 1 <1> 0.0384 5 C5 2.5433 -1.2351 -0.1278 C.3 1 <1> 0.0498 6 C6 3.5304 -2.0727 0.6801 C.3 1 <1> -0.0423 7 C7 3.0486 -0.8724 -1.5213 C.3 1 <1> -0.0423 8 N8 0.3032 0.2107 -1.9267 N.am 1 <1> -0.2667 9 C9 -0.7550 0.6616 -2.7632 C.3 1 <1> 0.0384 10 C10 -0.5580 1.2078 -1.3910 C.3 1 <1> 0.0498 11 C11 -1.5453 0.8088 -0.2980 C.3 1 <1> -0.0423 12 C12 -0.0240 2.6294 -1.2412 C.3 1 <1> -0.0423 13 O13 -1.3173 -1.6058 -0.8894 O.3 1 <1> -0.3007 14 C14 -1.4839 -2.9030 -0.3110 C.3 1 <1> 0.0549 15 C15 -2.9540 -3.1204 0.0356 C.3 1 <1> -0.0410 16 H16 1.4456 0.7107 0.1288 H 1 <1> 0.0486 17 H17 1.7855 -0.1362 1.6819 H 1 <1> 0.0486 18 H18 4.0817 -2.7350 -0.0036 H 1 <1> 0.0251 19 H19 4.2456 -1.4154 1.1962 H 1 <1> 0.0251 20 H20 2.9883 -2.6869 1.4141 H 1 <1> 0.0251 21 H21 3.6656 -1.6984 -1.9047 H 1 <1> 0.0251 22 H22 2.1973 -0.7162 -2.2001 H 1 <1> 0.0251 23 H23 3.6615 0.0397 -1.4724 H 1 <1> 0.0251 24 H24 -0.5418 1.2933 -3.6381 H 1 <1> 0.0486 25 H25 -1.6151 0.0087 -2.9727 H 1 <1> 0.0486 26 H26 -1.2540 1.2974 0.6435 H 1 <1> 0.0251 27 H27 -2.5597 1.1346 -0.5716 H 1 <1> 0.0251 28 H28 -1.5272 -0.2818 -0.1561 H 1 <1> 0.0251 29 H29 0.0597 2.8696 -0.1710 H 1 <1> 0.0251 30 H30 0.9705 2.7073 -1.7046 H 1 <1> 0.0251 31 H31 -0.7154 3.3417 -1.7151 H 1 <1> 0.0251 32 H32 -1.1695 -3.6747 -1.0290 H 1 <1> 0.0562 33 H33 -0.8860 -2.9808 0.6090 H 1 <1> 0.0562 34 H34 -3.0733 -4.1197 0.4796 H 1 <1> 0.0252 35 H35 -3.2838 -2.3638 0.7627 H 1 <1> 0.0252 36 H36 -3.5674 -3.0577 -0.8753 H 1 <1> 0.0252 @BOND 1 1 2 2 2 1 3 1 3 3 4 1 4 4 5 1 5 5 3 1 6 5 6 1 7 5 7 1 8 1 8 1 9 8 9 1 10 9 10 1 11 10 8 1 12 10 11 1 13 10 12 1 14 1 13 1 15 13 14 1 16 14 15 1 17 4 16 1 18 4 17 1 19 6 18 1 20 6 19 1 21 6 20 1 22 7 21 1 23 7 22 1 24 7 23 1 25 9 24 1 26 9 25 1 27 11 26 1 28 11 27 1 29 11 28 1 30 12 29 1 31 12 30 1 32 12 31 1 33 14 32 1 34 14 33 1 35 15 34 1 36 15 35 1 37 15 36 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 19 20 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:52 2004 @MOLECULE 19 20 1 41 42 1 0 0 SMALL GASTEIGER @ATOM 1 P1 2.5757 -0.1415 -0.5190 P.3 1 <1> 0.3800 2 O2 2.9528 0.2406 -1.8767 O.2 1 <1> -0.2502 3 N3 2.4969 -1.8061 -0.4108 N.am 1 <1> -0.2692 4 C4 1.2048 -2.3906 -0.3026 C.3 1 <1> 0.0381 5 C5 2.1467 -2.3602 0.8514 C.3 1 <1> 0.0494 6 C6 2.8109 -3.6636 1.2858 C.3 1 <1> -0.0423 7 C7 1.8523 -1.4103 2.0089 C.3 1 <1> -0.0423 8 N8 3.7156 0.4329 0.5579 N.am 1 <1> -0.2692 9 C9 4.9880 0.7875 0.0307 C.3 1 <1> 0.0381 10 C10 4.0228 1.8204 0.5013 C.3 1 <1> 0.0494 11 C11 3.3130 2.6833 -0.5380 C.3 1 <1> -0.0423 12 C12 4.3192 2.5559 1.8051 C.3 1 <1> -0.0423 13 O13 1.1728 0.4724 -0.1731 O.3 1 <1> -0.1846 14 N14 0.1929 0.3955 -1.1130 N.am 1 <1> -0.1346 15 C15 -1.0220 0.8672 -0.8473 C.2 1 <1> 0.3753 16 O16 -1.2527 1.3841 0.2334 O.2 1 <1> -0.2830 17 O17 -1.9997 0.7740 -1.7735 O.3 1 <1> -0.2956 18 C18 -3.2808 1.3239 -1.4550 C.3 1 <1> 0.0510 19 C19 -4.2415 1.0805 -2.6153 C.3 1 <1> -0.0431 20 H20 0.3065 -1.7559 -0.2910 H 1 <1> 0.0486 21 H21 0.9829 -3.3456 -0.8012 H 1 <1> 0.0486 22 H22 3.4690 -3.4616 2.1438 H 1 <1> 0.0251 23 H23 2.0445 -4.3932 1.5862 H 1 <1> 0.0251 24 H24 3.4133 -4.0708 0.4605 H 1 <1> 0.0251 25 H25 2.6412 -1.5158 2.7682 H 1 <1> 0.0251 26 H26 1.8395 -0.3714 1.6476 H 1 <1> 0.0251 27 H27 0.8824 -1.6615 2.4629 H 1 <1> 0.0251 28 H28 5.9034 0.5922 0.6084 H 1 <1> 0.0486 29 H29 5.1935 0.6819 -1.0447 H 1 <1> 0.0486 30 H30 2.6427 3.3865 -0.0221 H 1 <1> 0.0251 31 H31 4.0519 3.2540 -1.1195 H 1 <1> 0.0251 32 H32 2.7171 2.0477 -1.2095 H 1 <1> 0.0251 33 H33 3.5116 3.2765 2.0013 H 1 <1> 0.0251 34 H34 4.3691 1.8385 2.6375 H 1 <1> 0.0251 35 H35 5.2717 3.0996 1.7209 H 1 <1> 0.0251 36 H36 0.3858 -0.0157 -2.0039 H 1 <1> 0.2400 37 H37 -3.6815 0.8381 -0.5531 H 1 <1> 0.0536 38 H38 -3.1907 2.4075 -1.2887 H 1 <1> 0.0536 39 H39 -5.2237 1.5062 -2.3623 H 1 <1> 0.0250 40 H40 -3.8627 1.5696 -3.5248 H 1 <1> 0.0250 41 H41 -4.3535 0.0002 -2.7893 H 1 <1> 0.0250 @BOND 1 1 2 2 2 1 3 1 3 3 4 1 4 4 5 1 5 5 3 1 6 5 6 1 7 5 7 1 8 1 8 1 9 8 9 1 10 9 10 1 11 10 8 1 12 10 11 1 13 10 12 1 14 1 13 1 15 13 14 1 16 14 15 1 17 15 16 2 18 15 17 1 19 17 18 1 20 18 19 1 21 4 20 1 22 4 21 1 23 6 22 1 24 6 23 1 25 6 24 1 26 7 25 1 27 7 26 1 28 7 27 1 29 9 28 1 30 9 29 1 31 11 30 1 32 11 31 1 33 11 32 1 34 12 33 1 35 12 34 1 36 12 35 1 37 14 36 1 38 18 37 1 39 18 38 1 40 19 39 1 41 19 40 1 42 19 41 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 19 22 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:52 2004 @MOLECULE 19 22 1 44 47 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.4457 1.0398 0.2079 N.4 1 <1> 0.2388 2 C2 -3.4951 0.0299 0.4074 C.3 1 <1> -0.0313 3 C3 -3.8875 -0.6342 -0.9255 C.3 1 <1> -0.0093 4 C4 -3.1688 -0.1051 -2.1806 C.3 1 <1> -0.0263 5 C5 -3.2747 1.4299 -2.1179 C.3 1 <1> -0.0093 6 C6 -2.9126 2.0480 -0.7546 C.3 1 <1> -0.0313 7 C7 -1.7050 -0.3201 -1.7531 C.3 1 <1> -0.0046 8 C8 -1.3070 0.3667 -0.4335 C.3 1 <1> -0.0011 9 C9 -0.7024 -0.6587 0.5245 C.3 1 <1> 0.0663 10 N10 0.7518 -0.7233 0.3191 N.pl3 1 <1> -0.3124 11 C11 1.3687 -1.8841 -0.3388 C.3 1 <1> 0.0239 12 C12 2.6903 -1.5406 -1.0509 C.3 1 <1> -0.0303 13 C13 3.6541 -0.8322 -0.0809 C.3 1 <1> -0.0271 14 C14 2.9833 0.3424 0.5904 C.ar 1 <1> -0.0321 15 C15 1.5924 0.3303 0.7497 C.ar 1 <1> 0.0383 16 C16 0.9494 1.4087 1.3692 C.ar 1 <1> -0.0462 17 C17 1.6973 2.4990 1.8294 C.ar 1 <1> -0.0695 18 C18 3.0882 2.5111 1.6700 C.ar 1 <1> -0.0712 19 C19 3.7311 1.4327 1.0505 C.ar 1 <1> -0.0663 20 H20 -2.1701 1.4601 1.0817 H 1 <1> 0.2037 21 H21 -3.1268 -0.7500 1.0900 H 1 <1> 0.0814 22 H22 -4.3883 0.5101 0.8336 H 1 <1> 0.0814 23 H23 -3.6658 -1.7091 -0.8520 H 1 <1> 0.0320 24 H24 -4.9661 -0.4834 -1.0799 H 1 <1> 0.0320 25 H25 -3.4637 -0.5654 -3.1351 H 1 <1> 0.0306 26 H26 -2.5923 1.8575 -2.8672 H 1 <1> 0.0320 27 H27 -4.3113 1.7177 -2.3472 H 1 <1> 0.0320 28 H28 -2.1092 2.7860 -0.8954 H 1 <1> 0.0814 29 H29 -3.8026 2.5383 -0.3333 H 1 <1> 0.0814 30 H30 -1.5332 -1.3995 -1.6292 H 1 <1> 0.0323 31 H31 -1.0497 0.0758 -2.5429 H 1 <1> 0.0323 32 H32 -0.5352 1.1195 -0.6516 H 1 <1> 0.0870 33 H33 -0.9022 -0.3608 1.5644 H 1 <1> 0.0564 34 H34 -1.1340 -1.6514 0.3292 H 1 <1> 0.0564 35 H35 1.5809 -2.6529 0.4187 H 1 <1> 0.0508 36 H36 0.6709 -2.2810 -1.0907 H 1 <1> 0.0508 37 H37 3.1676 -2.4648 -1.4087 H 1 <1> 0.0287 38 H38 2.4888 -0.8699 -1.8991 H 1 <1> 0.0287 39 H39 3.9767 -1.5404 0.6965 H 1 <1> 0.0307 40 H40 4.5278 -0.4630 -0.6379 H 1 <1> 0.0307 41 H41 -0.1275 1.3994 1.4925 H 1 <1> 0.0586 42 H42 1.1995 3.3339 2.3092 H 1 <1> 0.0565 43 H43 3.6673 3.3554 2.0262 H 1 <1> 0.0564 44 H44 4.8080 1.4420 0.9271 H 1 <1> 0.0568 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 4 7 1 8 7 8 1 9 8 1 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 1 15 13 14 1 16 14 15 ar 17 15 10 1 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 14 ar 23 1 20 1 24 2 21 1 25 2 22 1 26 3 23 1 27 3 24 1 28 4 25 1 29 5 26 1 30 5 27 1 31 6 28 1 32 6 29 1 33 7 30 1 34 7 31 1 35 8 32 1 36 9 33 1 37 9 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 16 41 1 45 17 42 1 46 18 43 1 47 19 44 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 29 31 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:53 2004 @MOLECULE 29 31 1 44 46 1 0 0 SMALL GASTEIGER @ATOM 1 N1 2.6817 0.6242 0.2876 N.am 1 <1> -0.2591 2 C2 1.3118 0.9480 0.4325 C.ar 1 <1> 0.0553 3 C3 0.9162 1.9177 1.3615 C.ar 1 <1> 0.0061 4 C4 -0.4391 2.2380 1.5049 C.ar 1 <1> -0.0650 5 C5 -1.3988 1.5886 0.7192 C.ar 1 <1> -0.0483 6 C6 -1.0031 0.6189 -0.2098 C.ar 1 <1> 0.0479 7 C7 0.3522 0.2986 -0.3532 C.ar 1 <1> -0.0203 8 N8 -1.9731 -0.0374 -1.0039 N.am 1 <1> -0.2596 9 C9 -2.2713 0.4315 -2.2123 C.2 1 <1> 0.2441 10 O10 -1.5247 1.2419 -2.7589 O.2 1 <1> -0.3268 11 C11 -3.5015 -0.0216 -2.8991 C.ar 1 <1> 0.0773 12 C12 -3.5115 -0.1709 -4.2911 C.ar 1 <1> 0.0799 13 C13 -4.6751 -0.5996 -4.9408 C.ar 1 <1> -0.0266 14 C14 -5.8288 -0.8790 -4.1985 C.ar 1 <1> -0.0517 15 C15 -5.8188 -0.7297 -2.8065 C.ar 1 <1> -0.0529 16 C16 -4.6551 -0.3010 -2.1568 C.ar 1 <1> -0.0376 17 O17 -2.3825 0.1025 -5.0174 O.3 1 <1> -0.3737 18 C18 1.9308 2.6042 2.1921 C.2 1 <1> 0.0709 19 O19 3.0704 2.1717 2.2445 O.co2 1 <1> -0.5414 20 O20 1.6026 3.6843 2.8762 O.co2 1 <1> -0.5414 21 C21 3.4407 1.3098 -0.5626 C.2 1 <1> 0.2441 22 O22 3.0492 2.3891 -1.0039 O.2 1 <1> -0.3268 23 C23 4.7564 0.7740 -0.9777 C.ar 1 <1> 0.0773 24 C24 5.8235 1.6477 -1.2189 C.ar 1 <1> 0.0799 25 C25 7.0680 1.1408 -1.6115 C.ar 1 <1> -0.0266 26 C26 7.2456 -0.2396 -1.7629 C.ar 1 <1> -0.0517 27 C27 6.1785 -1.1132 -1.5217 C.ar 1 <1> -0.0529 28 C28 4.9339 -0.6064 -1.1290 C.ar 1 <1> -0.0376 29 O29 5.6497 2.9985 -1.0708 O.3 1 <1> -0.3737 30 H30 3.0791 -0.1201 0.8244 H 1 <1> 0.1992 31 H31 -0.7454 2.9888 2.2243 H 1 <1> 0.0540 32 H32 -2.4482 1.8366 0.8302 H 1 <1> 0.0558 33 H33 0.6585 -0.4522 -1.0726 H 1 <1> 0.0583 34 H34 -2.4344 -0.8538 -0.6565 H 1 <1> 0.1992 35 H35 -4.6828 -0.7152 -6.0186 H 1 <1> 0.0683 36 H36 -6.7298 -1.2109 -4.7016 H 1 <1> 0.0661 37 H37 -6.7121 -0.9460 -2.2318 H 1 <1> 0.0661 38 H38 -4.6473 -0.1854 -1.0790 H 1 <1> 0.0670 39 H39 -1.6929 0.3783 -4.4250 H 1 <1> 0.1946 40 H40 7.8942 1.8172 -1.7983 H 1 <1> 0.0683 41 H41 8.2093 -0.6320 -2.0669 H 1 <1> 0.0661 42 H42 6.3159 -2.1820 -1.6390 H 1 <1> 0.0661 43 H43 4.1077 -1.2828 -0.9421 H 1 <1> 0.0670 44 H44 4.7542 3.1675 -0.8026 H 1 <1> 0.1946 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 11 ar 18 12 17 1 19 3 18 1 20 18 19 1 21 18 20 1 22 1 21 1 23 21 22 2 24 21 23 1 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 26 27 ar 29 27 28 ar 30 28 23 ar 31 24 29 1 32 1 30 1 33 4 31 1 34 5 32 1 35 7 33 1 36 8 34 1 37 13 35 1 38 14 36 1 39 15 37 1 40 16 38 1 41 17 39 1 42 25 40 1 43 26 41 1 44 27 42 1 45 28 43 1 46 29 44 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 17 17 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:53 2004 @MOLECULE 17 17 1 41 41 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -1.6599 -0.4138 -0.1138 N.4 1 <1> 0.2355 2 C2 -1.4711 -1.8454 0.1614 C.3 1 <1> -0.0321 3 C3 -1.0685 -2.0342 1.6232 C.3 1 <1> -0.0153 4 C4 -0.9284 -3.5238 1.9239 C.3 1 <1> -0.0605 5 C5 -2.5524 0.1665 0.8999 C.3 1 <1> -0.0321 6 C6 -3.8353 -0.6595 0.9818 C.3 1 <1> -0.0153 7 C7 -4.9131 0.1451 1.7028 C.3 1 <1> -0.0605 8 C8 -0.3591 0.2694 -0.0702 C.3 1 <1> -0.0270 9 C9 0.5367 -0.2691 -1.1848 C.3 1 <1> 0.0173 10 C10 1.6796 0.6894 -1.4194 C.ar 1 <1> -0.0245 11 C11 2.8899 0.5159 -0.7373 C.ar 1 <1> -0.0181 12 C12 3.9496 1.4046 -0.9548 C.ar 1 <1> 0.0744 13 C13 3.7990 2.4667 -1.8544 C.ar 1 <1> 0.0048 14 C14 2.5888 2.6402 -2.5365 C.ar 1 <1> 0.0744 15 C15 1.5291 1.7515 -2.3190 C.ar 1 <1> -0.0181 16 O16 2.4414 3.6795 -3.4168 O.3 1 <1> -0.3718 17 O17 5.1339 1.2349 -0.2873 O.3 1 <1> -0.3718 18 H18 -2.0589 -0.2915 -1.0313 H 1 <1> 0.2033 19 H19 -2.4104 -2.3876 -0.0220 H 1 <1> 0.0814 20 H20 -0.6745 -2.2470 -0.4820 H 1 <1> 0.0814 21 H21 -0.1035 -1.5408 1.8111 H 1 <1> 0.0314 22 H22 -1.8412 -1.6094 2.2808 H 1 <1> 0.0314 23 H23 -0.6386 -3.6508 2.9774 H 1 <1> 0.0232 24 H24 -1.8883 -4.0329 1.7526 H 1 <1> 0.0232 25 H25 -0.1506 -3.9643 1.2829 H 1 <1> 0.0232 26 H26 -2.0582 0.1549 1.8825 H 1 <1> 0.0814 27 H27 -2.8109 1.1990 0.6222 H 1 <1> 0.0814 28 H28 -4.1890 -0.9006 -0.0314 H 1 <1> 0.0314 29 H29 -3.6471 -1.5862 1.5437 H 1 <1> 0.0314 30 H30 -5.8326 -0.4563 1.7574 H 1 <1> 0.0232 31 H31 -4.5815 0.3860 2.7236 H 1 <1> 0.0232 32 H32 -5.1235 1.0715 1.1484 H 1 <1> 0.0232 33 H33 -0.5003 1.3502 -0.2179 H 1 <1> 0.0818 34 H34 0.1275 0.0836 0.8986 H 1 <1> 0.0818 35 H35 0.9466 -1.2475 -0.8940 H 1 <1> 0.0376 36 H36 -0.0427 -0.3666 -2.1147 H 1 <1> 0.0376 37 H37 3.0065 -0.3065 -0.0408 H 1 <1> 0.0718 38 H38 4.6195 3.1548 -2.0228 H 1 <1> 0.0738 39 H39 0.5920 1.8858 -2.8472 H 1 <1> 0.0718 40 H40 3.2490 4.1791 -3.4435 H 1 <1> 0.1955 41 H41 5.0645 0.4740 0.2772 H 1 <1> 0.1955 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 1 5 1 5 5 6 1 6 6 7 1 7 1 8 1 8 8 9 1 9 9 10 1 10 10 11 ar 11 11 12 ar 12 12 13 ar 13 13 14 ar 14 14 15 ar 15 15 10 ar 16 14 16 1 17 12 17 1 18 1 18 1 19 2 19 1 20 2 20 1 21 3 21 1 22 3 22 1 23 4 23 1 24 4 24 1 25 4 25 1 26 5 26 1 27 5 27 1 28 6 28 1 29 6 29 1 30 7 30 1 31 7 31 1 32 7 32 1 33 8 33 1 34 8 34 1 35 9 35 1 36 9 36 1 37 11 37 1 38 13 38 1 39 15 39 1 40 16 40 1 41 17 41 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 14 15 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:53 2004 @MOLECULE 14 15 1 30 31 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.5530 1.7973 -1.2410 N.4 1 <1> 0.2273 2 C2 -1.5418 0.8016 -0.8578 C.3 1 <1> -0.0176 3 C3 -1.7686 0.3546 0.5984 C.3 1 <1> -0.0045 4 C4 -0.7594 -0.7422 0.9858 C.3 1 <1> -0.0157 5 C5 0.6571 -0.4330 0.5637 C.ar 1 <1> -0.0037 6 C6 0.9504 0.5634 -0.3749 C.ar 1 <1> -0.0210 7 C7 2.2793 0.8154 -0.7362 C.ar 1 <1> -0.0179 8 C8 3.3149 0.0709 -0.1588 C.ar 1 <1> 0.0744 9 C9 3.0215 -0.9255 0.7798 C.ar 1 <1> 0.0051 10 C10 1.6926 -1.1775 1.1411 C.ar 1 <1> 0.0775 11 O11 1.4055 -2.1526 2.0596 O.3 1 <1> -0.3715 12 O12 4.6153 0.3175 -0.5123 O.3 1 <1> -0.3718 13 C13 -0.1300 1.3934 -1.0259 C.3 1 <1> 0.0203 14 C14 -3.8691 1.1489 -1.3324 C.3 1 <1> -0.0446 15 H15 -2.5959 2.5259 -0.5458 H 1 <1> 0.2013 16 H16 -2.3208 2.1922 -2.1389 H 1 <1> 0.2013 17 H17 -1.6251 -0.0725 -1.5203 H 1 <1> 0.0854 18 H18 -1.6323 1.2125 1.2732 H 1 <1> 0.0324 19 H19 -2.7860 -0.0494 0.7062 H 1 <1> 0.0324 20 H20 -0.7673 -0.8616 2.0792 H 1 <1> 0.0326 21 H21 -1.0571 -1.6849 0.5035 H 1 <1> 0.0326 22 H22 2.5064 1.5869 -1.4630 H 1 <1> 0.0718 23 H23 3.8233 -1.5019 1.2269 H 1 <1> 0.0738 24 H24 2.2165 -2.5552 2.3470 H 1 <1> 0.1956 25 H25 4.6339 1.0181 -1.1537 H 1 <1> 0.1955 26 H26 -0.1282 2.3963 -0.5741 H 1 <1> 0.0379 27 H27 0.0793 1.4670 -2.1033 H 1 <1> 0.0379 28 H28 -4.6194 1.9004 -1.6194 H 1 <1> 0.0777 29 H29 -3.8450 0.3572 -2.0957 H 1 <1> 0.0777 30 H30 -4.1452 0.7214 -0.3572 H 1 <1> 0.0777 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 5 ar 11 10 11 1 12 8 12 1 13 6 13 1 14 13 2 1 15 1 14 1 16 1 15 1 17 1 16 1 18 2 17 1 19 3 18 1 20 3 19 1 21 4 20 1 22 4 21 1 23 7 22 1 24 9 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 13 27 1 29 14 28 1 30 14 29 1 31 14 30 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 26 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:53 2004 @MOLECULE 26 26 1 56 56 1 0 0 SMALL GASTEIGER @ATOM 1 N1 5.6341 0.4468 0.9184 N.am 1 <1> -0.2738 2 C2 4.5556 1.3778 1.2802 C.3 1 <1> 0.0299 3 C3 5.1213 2.8100 1.2977 C.3 1 <1> -0.0307 4 C4 6.3123 2.7226 0.3252 C.3 1 <1> -0.0244 5 C5 6.7750 1.2616 0.4764 C.3 1 <1> 0.0765 6 C6 7.2984 0.7459 -0.8428 C.2 1 <1> 0.0683 7 O7 6.5629 0.7008 -1.8151 O.co2 1 <1> -0.5441 8 O8 8.5516 0.3439 -0.9440 O.co2 1 <1> -0.5441 9 C9 5.5867 -0.8810 0.9793 C.2 1 <1> 0.2442 10 O10 6.6201 -1.5390 0.8695 O.2 1 <1> -0.3322 11 C11 4.2642 -1.5806 1.1833 C.3 1 <1> 0.0537 12 N12 3.5979 -1.7573 -0.1151 N.4 1 <1> 0.2418 13 C13 2.1435 -1.6345 0.0598 C.3 1 <1> 0.0153 14 C14 1.5167 -1.1179 -1.2344 C.3 1 <1> -0.0056 15 C15 0.0069 -0.9750 -1.0475 C.3 1 <1> -0.0477 16 C16 -0.6123 -0.4034 -2.3221 C.3 1 <1> -0.0529 17 C17 -2.1207 -0.2513 -2.1318 C.3 1 <1> -0.0529 18 C18 -2.7414 0.3100 -3.4102 C.3 1 <1> -0.0483 19 C19 -4.2483 0.4724 -3.2161 C.3 1 <1> -0.0126 20 C20 -4.8707 1.0226 -4.4985 C.3 1 <1> -0.0354 21 N21 -6.3124 1.2256 -4.2956 N.4 1 <1> 0.2185 22 C22 1.5611 -2.9864 0.3965 C.2 1 <1> 0.0909 23 O23 1.8405 -3.9581 -0.2862 O.co2 1 <1> -0.5407 24 O24 0.7498 -3.1168 1.4296 O.co2 1 <1> -0.5407 25 C25 4.5041 -2.9457 1.8218 C.3 1 <1> -0.0116 26 H26 1.9330 -0.9374 0.8682 H 1 <1> 0.0897 27 H27 3.7452 1.3209 0.5386 H 1 <1> 0.0517 28 H28 4.1671 1.1330 2.2797 H 1 <1> 0.0517 29 H29 4.3810 3.5384 0.9354 H 1 <1> 0.0285 30 H30 5.4653 3.0934 2.3033 H 1 <1> 0.0285 31 H31 6.0003 2.9225 -0.7105 H 1 <1> 0.0290 32 H32 7.1179 3.4135 0.6141 H 1 <1> 0.0290 33 H33 7.5847 1.2023 1.2185 H 1 <1> 0.0597 34 H34 3.6260 -0.9851 1.8526 H 1 <1> 0.0964 35 H35 3.9101 -1.0474 -0.7590 H 1 <1> 0.2028 36 H36 3.8060 -2.6718 -0.4844 H 1 <1> 0.2028 37 H37 1.9389 -0.1340 -1.4865 H 1 <1> 0.0322 38 H38 1.7085 -1.8289 -2.0515 H 1 <1> 0.0322 39 H39 -0.4389 -1.9602 -0.8460 H 1 <1> 0.0267 40 H40 -0.2024 -0.2907 -0.2122 H 1 <1> 0.0267 41 H41 -0.1791 0.5847 -2.5366 H 1 <1> 0.0265 42 H42 -0.4268 -1.0852 -3.1651 H 1 <1> 0.0265 43 H43 -2.5705 -1.2322 -1.9186 H 1 <1> 0.0265 44 H44 -2.3240 0.4427 -1.3029 H 1 <1> 0.0265 45 H45 -2.3037 1.2933 -3.6368 H 1 <1> 0.0267 46 H46 -2.5627 -0.3818 -4.2465 H 1 <1> 0.0267 47 H47 -4.7026 -0.5036 -2.9902 H 1 <1> 0.0317 48 H48 -4.4448 1.1768 -2.3944 H 1 <1> 0.0317 49 H49 -4.4078 1.9872 -4.7537 H 1 <1> 0.0813 50 H50 -4.7242 0.3071 -5.3210 H 1 <1> 0.0813 51 H51 -6.7155 1.5884 -5.1453 H 1 <1> 0.1994 52 H52 -6.7548 0.3482 -4.0710 H 1 <1> 0.1994 53 H53 -6.4649 1.8878 -3.5512 H 1 <1> 0.1994 54 H54 5.0026 -2.8046 2.7921 H 1 <1> 0.0291 55 H55 3.5443 -3.4581 1.9834 H 1 <1> 0.0291 56 H56 5.1499 -3.5551 1.1727 H 1 <1> 0.0291 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 1 1 6 5 6 1 7 6 7 1 8 6 8 1 9 1 9 1 10 9 10 2 11 9 11 1 12 11 12 1 13 12 13 1 14 13 26 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 13 22 1 24 22 23 1 25 22 24 1 26 11 25 1 27 2 27 1 28 2 28 1 29 3 29 1 30 3 30 1 31 4 31 1 32 4 32 1 33 5 33 1 34 11 34 1 35 12 35 1 36 12 36 1 37 14 37 1 38 14 38 1 39 15 39 1 40 15 40 1 41 16 41 1 42 16 42 1 43 17 43 1 44 17 44 1 45 18 45 1 46 18 46 1 47 19 47 1 48 19 48 1 49 20 49 1 50 20 50 1 51 21 51 1 52 21 52 1 53 21 53 1 54 25 54 1 55 25 55 1 56 25 56 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 35 37 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:53 2004 @MOLECULE 35 37 1 54 56 1 0 0 SMALL GASTEIGER @ATOM 1 N1 2.6273 2.7296 1.8182 N.am 1 <1> -0.2592 2 C2 1.2473 2.8860 1.5473 C.ar 1 <1> 0.0553 3 C3 0.8327 3.5543 0.3890 C.ar 1 <1> 0.0061 4 C4 -0.5327 3.7090 0.1209 C.ar 1 <1> -0.0650 5 C5 -1.4834 3.1954 1.0110 C.ar 1 <1> -0.0483 6 C6 -1.0688 2.5271 2.1693 C.ar 1 <1> 0.0479 7 C7 0.2965 2.3724 2.4374 C.ar 1 <1> -0.0203 8 N8 -2.0298 2.0080 3.0689 N.am 1 <1> -0.2597 9 C9 -2.4505 0.7528 2.9412 C.2 1 <1> 0.2437 10 O10 -1.9663 0.0271 2.0741 O.2 1 <1> -0.3269 11 C11 -3.5013 0.2293 3.8424 C.ar 1 <1> 0.0767 12 C12 -3.8861 -1.1145 3.7627 C.ar 1 <1> 0.0944 13 C13 -4.8800 -1.6097 4.6152 C.ar 1 <1> -0.0273 14 C14 -5.4892 -0.7613 5.5474 C.ar 1 <1> -0.0526 15 C15 -5.1044 0.5824 5.6272 C.ar 1 <1> -0.0538 16 C16 -4.1104 1.0777 4.7747 C.ar 1 <1> -0.0385 17 O17 -3.2900 -1.9447 2.8504 O.3 1 <1> -0.2775 18 C18 -4.0822 -2.7633 2.1260 C.2 1 <1> 0.2442 19 O19 -5.2174 -2.4188 1.8414 O.2 1 <1> -0.3020 20 C20 -3.5632 -4.1053 1.6678 C.3 1 <1> 0.0314 21 C21 1.8378 4.0972 -0.5519 C.2 1 <1> 0.0709 22 O22 2.9426 4.4181 -0.1461 O.co2 1 <1> -0.5414 23 O23 1.5388 4.2342 -1.8303 O.co2 1 <1> -0.5414 24 C24 3.2846 1.6784 1.3366 C.2 1 <1> 0.2437 25 O25 2.7057 0.8701 0.6125 O.2 1 <1> -0.3269 26 C26 4.7126 1.4815 1.6719 C.ar 1 <1> 0.0767 27 C27 5.4262 0.4216 1.0998 C.ar 1 <1> 0.0944 28 C28 6.7770 0.2352 1.4170 C.ar 1 <1> -0.0273 29 C29 7.4142 1.1088 2.3064 C.ar 1 <1> -0.0526 30 C30 6.7005 2.1687 2.8785 C.ar 1 <1> -0.0538 31 C31 5.3497 2.3550 2.5613 C.ar 1 <1> -0.0385 32 O32 4.8027 -0.4333 0.2296 O.3 1 <1> -0.2775 33 C33 5.0092 -1.7583 0.3854 C.2 1 <1> 0.2442 34 O34 5.2144 -2.2171 1.4971 O.2 1 <1> -0.3020 35 C35 4.9863 -2.6725 -0.8162 C.3 1 <1> 0.0314 36 H36 3.1084 3.4094 2.3717 H 1 <1> 0.1992 37 H37 -0.8537 4.2265 -0.7759 H 1 <1> 0.0540 38 H38 -2.5406 3.3152 0.8034 H 1 <1> 0.0558 39 H39 0.6175 1.8549 3.3342 H 1 <1> 0.0583 40 H40 -2.3926 2.5849 3.8007 H 1 <1> 0.1992 41 H41 -5.1779 -2.6501 4.5535 H 1 <1> 0.0678 42 H42 -6.2589 -1.1448 6.2074 H 1 <1> 0.0656 43 H43 -5.5761 1.2393 6.3490 H 1 <1> 0.0656 44 H44 -3.8124 2.1181 4.8365 H 1 <1> 0.0666 45 H45 -4.3513 -4.6181 1.0969 H 1 <1> 0.0389 46 H46 -2.6847 -3.9666 1.0206 H 1 <1> 0.0389 47 H47 -3.2939 -4.7206 2.5389 H 1 <1> 0.0389 48 H48 7.3295 -0.5855 0.9740 H 1 <1> 0.0678 49 H49 8.4601 0.9645 2.5520 H 1 <1> 0.0656 50 H50 7.1938 2.8451 3.5671 H 1 <1> 0.0656 51 H51 4.7971 3.1756 3.0044 H 1 <1> 0.0666 52 H52 5.1737 -3.7045 -0.4847 H 1 <1> 0.0389 53 H53 4.0015 -2.6263 -1.3040 H 1 <1> 0.0389 54 H54 5.7714 -2.3767 -1.5276 H 1 <1> 0.0389 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 11 ar 18 12 17 1 19 17 18 1 20 18 19 2 21 18 20 1 22 3 21 1 23 21 22 1 24 21 23 1 25 1 24 1 26 24 25 2 27 24 26 1 28 26 27 ar 29 27 28 ar 30 28 29 ar 31 29 30 ar 32 30 31 ar 33 31 26 ar 34 27 32 1 35 32 33 1 36 33 34 2 37 33 35 1 38 1 36 1 39 4 37 1 40 5 38 1 41 7 39 1 42 8 40 1 43 13 41 1 44 14 42 1 45 15 43 1 46 16 44 1 47 20 45 1 48 20 46 1 49 20 47 1 50 28 48 1 51 29 49 1 52 30 50 1 53 31 51 1 54 35 52 1 55 35 53 1 56 35 54 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 15 16 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:53 2004 @MOLECULE 15 16 1 33 34 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -3.2363 -0.3651 -0.0613 N.4 1 <1> 0.2334 2 C2 -1.8582 0.1396 0.0223 C.3 1 <1> -0.0161 3 C3 -1.3540 0.5285 -1.3799 C.3 1 <1> -0.0044 4 C4 0.0623 1.1269 -1.2935 C.3 1 <1> -0.0157 5 C5 0.9973 0.3352 -0.4109 C.ar 1 <1> -0.0037 6 C6 0.5281 -0.6244 0.4941 C.ar 1 <1> -0.0210 7 C7 1.4324 -1.3348 1.2927 C.ar 1 <1> -0.0179 8 C8 2.8059 -1.0855 1.1862 C.ar 1 <1> 0.0744 9 C9 3.2751 -0.1259 0.2812 C.ar 1 <1> 0.0051 10 C10 2.3708 0.5844 -0.5173 C.ar 1 <1> 0.0775 11 O11 2.8300 1.5235 -1.4029 O.3 1 <1> -0.3715 12 O12 3.6909 -1.7806 1.9676 O.3 1 <1> -0.3718 13 C13 -0.9428 -0.9300 0.6464 C.3 1 <1> 0.0204 14 C14 -4.1296 0.7187 -0.4952 C.3 1 <1> -0.0431 15 C15 -3.6611 -0.8511 1.2594 C.3 1 <1> -0.0431 16 H16 -3.2817 -1.1292 -0.7171 H 1 <1> 0.2031 17 H17 -1.8363 1.0269 0.6721 H 1 <1> 0.0855 18 H18 -1.3200 -0.3649 -2.0207 H 1 <1> 0.0324 19 H19 -2.0271 1.2796 -1.8189 H 1 <1> 0.0324 20 H20 0.4968 1.1577 -2.3035 H 1 <1> 0.0326 21 H21 -0.0071 2.1454 -0.8838 H 1 <1> 0.0326 22 H22 1.0691 -2.0778 1.9934 H 1 <1> 0.0718 23 H23 4.3386 0.0671 0.1988 H 1 <1> 0.0738 24 H24 3.7774 1.5647 -1.3465 H 1 <1> 0.1956 25 H25 3.2081 -2.3853 2.5187 H 1 <1> 0.1955 26 H26 -1.1592 -1.8892 0.1534 H 1 <1> 0.0379 27 H27 -1.1827 -0.9965 1.7178 H 1 <1> 0.0379 28 H28 -5.1580 0.3328 -0.5551 H 1 <1> 0.0777 29 H29 -4.0985 1.5440 0.2313 H 1 <1> 0.0777 30 H30 -3.8248 1.0813 -1.4879 H 1 <1> 0.0777 31 H31 -2.9879 -1.6613 1.5764 H 1 <1> 0.0777 32 H32 -3.6092 -0.0342 1.9942 H 1 <1> 0.0777 33 H33 -4.6884 -1.2403 1.2033 H 1 <1> 0.0777 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 5 ar 11 10 11 1 12 8 12 1 13 6 13 1 14 13 2 1 15 1 14 1 16 1 15 1 17 1 16 1 18 2 17 1 19 3 18 1 20 3 19 1 21 4 20 1 22 4 21 1 23 7 22 1 24 9 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 13 27 1 29 14 28 1 30 14 29 1 31 14 30 1 32 15 31 1 33 15 32 1 34 15 33 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 15 16 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:53 2004 @MOLECULE 15 16 1 33 34 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.7354 0.9264 -0.1888 N.4 1 <1> 0.2293 2 C2 -1.3767 0.3719 -0.2743 C.3 1 <1> -0.0174 3 C3 -0.8791 -0.0208 1.1292 C.3 1 <1> -0.0044 4 C4 0.5144 -0.6703 1.0416 C.3 1 <1> -0.0157 5 C5 1.4723 0.0787 0.1463 C.ar 1 <1> -0.0037 6 C6 1.0328 1.0455 -0.7659 C.ar 1 <1> -0.0210 7 C7 1.9575 1.7150 -1.5762 C.ar 1 <1> -0.0179 8 C8 3.3218 1.4178 -1.4742 C.ar 1 <1> 0.0744 9 C9 3.7613 0.4511 -0.5619 C.ar 1 <1> 0.0051 10 C10 2.8366 -0.2185 0.2483 C.ar 1 <1> 0.0775 11 O11 3.2667 -1.1645 1.1410 O.3 1 <1> -0.3715 12 O12 4.2267 2.0731 -2.2671 O.3 1 <1> -0.3718 13 C13 -0.4271 1.4019 -0.9138 C.3 1 <1> 0.0204 14 C14 -3.6777 -0.1402 0.1790 C.3 1 <1> -0.0363 15 C15 -5.0867 0.2539 -0.2547 C.3 1 <1> -0.0245 16 H16 -2.7669 1.6467 0.5156 H 1 <1> 0.2016 17 H17 -3.0061 1.3071 -1.0820 H 1 <1> 0.2016 18 H18 -1.3901 -0.5220 -0.9152 H 1 <1> 0.0854 19 H19 -0.8097 0.8771 1.7607 H 1 <1> 0.0324 20 H20 -1.5762 -0.7429 1.5792 H 1 <1> 0.0324 21 H21 0.9530 -0.7067 2.0497 H 1 <1> 0.0326 22 H22 0.4064 -1.6896 0.6425 H 1 <1> 0.0326 23 H23 1.6172 2.4635 -2.2826 H 1 <1> 0.0718 24 H24 4.8177 0.2211 -0.4829 H 1 <1> 0.0738 25 H25 4.2117 -1.2401 1.0802 H 1 <1> 0.1956 26 H26 3.7628 2.6892 -2.8218 H 1 <1> 0.1955 27 H27 -0.6065 2.3730 -0.4294 H 1 <1> 0.0379 28 H28 -0.6703 1.4663 -1.9846 H 1 <1> 0.0379 29 H29 -3.3981 -1.0759 -0.3272 H 1 <1> 0.0811 30 H30 -3.6686 -0.2864 1.2692 H 1 <1> 0.0811 31 H31 -5.7850 -0.5490 0.0241 H 1 <1> 0.0281 32 H32 -5.3888 1.1828 0.2510 H 1 <1> 0.0281 33 H33 -5.1183 0.3933 -1.3453 H 1 <1> 0.0281 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 5 ar 11 10 11 1 12 8 12 1 13 6 13 1 14 13 2 1 15 1 14 1 16 14 15 1 17 1 16 1 18 1 17 1 19 2 18 1 20 3 19 1 21 3 20 1 22 4 21 1 23 4 22 1 24 7 23 1 25 9 24 1 26 11 25 1 27 12 26 1 28 13 27 1 29 13 28 1 30 14 29 1 31 14 30 1 32 15 31 1 33 15 32 1 34 15 33 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 30 33 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:53 2004 @MOLECULE 30 33 1 50 53 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -3.7910 -2.3569 2.0647 S.3 1 <1> -0.0964 2 C2 -3.1584 -3.3605 0.6845 C.3 1 <1> 0.0564 3 N3 -1.7904 -2.8677 0.4679 N.4 1 <1> 0.2514 4 C4 -1.8124 -1.4095 0.6519 C.3 1 <1> 0.0708 5 C5 -2.4548 -1.1220 2.0217 C.3 1 <1> 0.0528 6 C6 -0.4052 -0.8631 0.6165 C.2 1 <1> 0.2567 7 O7 0.4384 -1.2851 1.4060 O.2 1 <1> -0.3257 8 N8 -0.0778 0.0743 -0.2683 N.am 1 <1> -0.2618 9 C9 1.1995 0.5377 -0.3268 C.2 1 <1> 0.0681 10 C10 2.1783 0.0655 -1.1107 C.2 1 <1> 0.0412 11 N11 3.3281 0.7642 -0.9120 N.am 1 <1> -0.2156 12 C12 3.0994 1.7625 0.0643 C.ar 1 <1> 0.0682 13 C13 1.7618 1.6555 0.4635 C.ar 1 <1> 0.0161 14 C14 1.2484 2.5268 1.4317 C.ar 1 <1> -0.0593 15 C15 2.0726 3.5051 2.0006 C.ar 1 <1> -0.0687 16 C16 3.4102 3.6121 1.6014 C.ar 1 <1> -0.0668 17 C17 3.9236 2.7408 0.6333 C.ar 1 <1> -0.0396 18 C18 4.4822 0.5443 -1.5353 C.2 1 <1> 0.3039 19 O19 4.5401 0.6033 -2.7826 O.2 1 <1> -0.3198 20 N20 5.5748 0.2617 -0.8315 N.am 1 <1> -0.2770 21 C21 6.9045 0.4945 -1.4133 C.3 1 <1> 0.0166 22 C22 5.4526 -0.2834 0.5282 C.3 1 <1> 0.0166 23 C23 -4.0096 -3.2077 -0.5533 C.ar 1 <1> 0.0358 24 C24 -4.7724 -2.0506 -0.7519 C.ar 1 <1> 0.0246 25 N25 -5.5283 -1.9136 -1.8498 N.ar 1 <1> -0.2892 26 C26 -5.5844 -2.8661 -2.7907 C.ar 1 <1> 0.0152 27 C27 -4.8466 -4.0481 -2.6548 C.ar 1 <1> -0.0361 28 C28 -4.0471 -4.2210 -1.5186 C.ar 1 <1> -0.0414 29 H29 -3.1710 -4.4225 0.9202 H 1 <1> 0.1037 30 H30 -2.3972 -0.9435 -0.1384 H 1 <1> 0.0984 31 H31 -1.1598 -3.2799 1.1376 H 1 <1> 0.2039 32 H32 -1.4854 -3.0821 -0.4686 H 1 <1> 0.2039 33 H33 -1.7453 -1.2846 2.8464 H 1 <1> 0.0441 34 H34 -2.8632 -0.1020 2.0739 H 1 <1> 0.0441 35 H35 -0.7708 0.4384 -0.8906 H 1 <1> 0.1964 36 H36 2.0684 -0.7624 -1.8096 H 1 <1> 0.0750 37 H37 0.2127 2.4439 1.7408 H 1 <1> 0.0582 38 H38 1.6751 4.1797 2.7502 H 1 <1> 0.0577 39 H39 4.0484 4.3696 2.0419 H 1 <1> 0.0577 40 H40 4.9593 2.8236 0.3242 H 1 <1> 0.0602 41 H41 7.6718 0.2009 -0.6819 H 1 <1> 0.0474 42 H42 7.0270 -0.1110 -2.3234 H 1 <1> 0.0474 43 H43 7.0276 1.5609 -1.6530 H 1 <1> 0.0474 44 H44 4.3864 -0.3837 0.7793 H 1 <1> 0.0474 45 H45 5.9273 -1.2744 0.5791 H 1 <1> 0.0474 46 H46 5.9279 0.3976 1.2495 H 1 <1> 0.0474 47 H47 -4.7513 -1.2591 -0.0115 H 1 <1> 0.0915 48 H48 -6.2073 -2.7199 -3.6658 H 1 <1> 0.0910 49 H49 -4.8936 -4.8172 -3.4172 H 1 <1> 0.0687 50 H50 -3.4655 -5.1264 -1.3882 H 1 <1> 0.0644 @BOND 1 1 2 1 2 2 29 1 3 2 3 1 4 3 4 1 5 4 30 1 6 4 5 1 7 5 1 1 8 4 6 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 2 13 10 11 1 14 11 12 1 15 12 13 ar 16 13 9 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 12 ar 22 11 18 1 23 18 19 2 24 18 20 1 25 20 21 1 26 20 22 1 27 2 23 1 28 23 24 ar 29 24 25 ar 30 25 26 ar 31 26 27 ar 32 27 28 ar 33 28 23 ar 34 3 31 1 35 3 32 1 36 5 33 1 37 5 34 1 38 8 35 1 39 10 36 1 40 14 37 1 41 15 38 1 42 16 39 1 43 17 40 1 44 21 41 1 45 21 42 1 46 21 43 1 47 22 44 1 48 22 45 1 49 22 46 1 50 24 47 1 51 26 48 1 52 27 49 1 53 28 50 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 19 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:53 2004 @MOLECULE 19 19 1 41 41 1 0 0 SMALL GASTEIGER @ATOM 1 BR1 -0.6706 3.1241 -1.6696 Br 1 <1> -0.0410 2 C2 -0.3108 1.9104 -0.2528 C.ar 1 <1> 0.0402 3 C3 -1.3456 1.4974 0.5949 C.ar 1 <1> 0.0554 4 C4 -1.0805 0.6031 1.6389 C.ar 1 <1> 0.0165 5 C5 0.2194 0.1217 1.8352 C.ar 1 <1> -0.0415 6 C6 1.2542 0.5347 0.9875 C.ar 1 <1> 0.0526 7 C7 0.9891 1.4290 -0.0565 C.ar 1 <1> -0.0351 8 C8 2.6284 0.0258 1.1949 C.2 1 <1> 0.2745 9 O9 2.8533 -0.7786 2.0841 O.2 1 <1> -0.3003 10 O10 3.6331 0.4519 0.4002 O.3 1 <1> -0.3066 11 C11 4.9379 -0.0912 0.6182 C.3 1 <1> 0.0521 12 C12 5.9237 0.5466 -0.3565 C.3 1 <1> -0.0426 13 C13 -2.1966 0.1576 2.5532 C.3 1 <1> -0.0062 14 N14 -3.1232 -0.7080 1.8096 N.4 1 <1> 0.2378 15 C15 -2.3901 -1.8633 1.2723 C.3 1 <1> -0.0345 16 C16 -2.0092 -2.8003 2.4150 C.3 1 <1> -0.0245 17 C17 -4.1852 -1.1776 2.7110 C.3 1 <1> -0.0345 18 C18 -5.0837 -2.1628 1.9688 C.3 1 <1> -0.0245 19 N19 -2.6474 1.9794 0.3984 N.pl3 1 <1> -0.3442 20 H20 0.4246 -0.5708 2.6435 H 1 <1> 0.0594 21 H21 1.7904 1.7487 -0.7129 H 1 <1> 0.0601 22 H22 5.2644 0.1237 1.6464 H 1 <1> 0.0541 23 H23 4.9226 -1.1780 0.4490 H 1 <1> 0.0541 24 H24 6.9241 0.1236 -0.1822 H 1 <1> 0.0250 25 H25 5.6196 0.3322 -1.3916 H 1 <1> 0.0250 26 H26 5.9613 1.6339 -0.1942 H 1 <1> 0.0250 27 H27 -1.7816 -0.4092 3.3996 H 1 <1> 0.0862 28 H28 -2.7480 1.0344 2.9233 H 1 <1> 0.0862 29 H29 -3.5451 -0.1894 1.0552 H 1 <1> 0.2036 30 H30 -3.0257 -2.4101 0.5604 H 1 <1> 0.0812 31 H31 -1.4725 -1.5223 0.7706 H 1 <1> 0.0812 32 H32 -1.4614 -3.6614 2.0046 H 1 <1> 0.0281 33 H33 -1.3628 -2.2736 3.1324 H 1 <1> 0.0281 34 H34 -2.9160 -3.1614 2.9221 H 1 <1> 0.0281 35 H35 -3.7400 -1.6860 3.5789 H 1 <1> 0.0812 36 H36 -4.7933 -0.3249 3.0471 H 1 <1> 0.0812 37 H37 -5.8750 -2.5090 2.6500 H 1 <1> 0.0281 38 H38 -5.5477 -1.6682 1.1028 H 1 <1> 0.0281 39 H39 -4.4945 -3.0294 1.6345 H 1 <1> 0.0281 40 H40 -2.8425 2.6374 -0.3697 H 1 <1> 0.1672 41 H41 -3.4087 1.6756 1.0221 H 1 <1> 0.1672 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 2 10 8 10 1 11 10 11 1 12 11 12 1 13 4 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 14 17 1 18 17 18 1 19 3 19 1 20 5 20 1 21 7 21 1 22 11 22 1 23 11 23 1 24 12 24 1 25 12 25 1 26 12 26 1 27 13 27 1 28 13 28 1 29 14 29 1 30 15 30 1 31 15 31 1 32 16 32 1 33 16 33 1 34 16 34 1 35 17 35 1 36 17 36 1 37 18 37 1 38 18 38 1 39 18 39 1 40 19 40 1 41 19 41 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 23 26 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:53 2004 @MOLECULE 23 26 1 39 42 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.5484 1.5433 1.3303 N.pl3 1 <1> -0.2485 2 C2 -0.2749 0.4955 0.4195 C.ar 1 <1> 0.1502 3 N3 -1.0276 -0.2790 -0.3738 N.ar 1 <1> -0.2349 4 C4 -0.4687 -1.2175 -1.1500 C.ar 1 <1> 0.1833 5 N5 0.8572 -1.4106 -1.1573 N.ar 1 <1> -0.2379 6 C6 1.6658 -0.6697 -0.3873 C.ar 1 <1> 0.1331 7 C7 1.1139 0.3194 0.4355 C.ar 1 <1> 0.1135 8 N8 1.6303 1.2527 1.3423 N.2 1 <1> -0.2821 9 C9 0.6373 1.9569 1.8525 C.2 1 <1> 0.0828 10 N10 3.0642 -0.8851 -0.4056 N.pl3 1 <1> -0.3103 11 C11 3.6612 -1.9114 0.4611 C.3 1 <1> 0.0360 12 C12 4.9907 -1.6361 1.0747 C.3 1 <1> -0.0284 13 C13 4.8700 -2.6346 -0.0245 C.3 1 <1> -0.0284 14 N14 -1.2852 -2.0108 -1.9683 N.pl3 1 <1> -0.3091 15 C15 -1.8753 2.0871 1.6537 C.3 1 <1> 0.0704 16 C16 -2.7027 1.0332 2.4128 C.3 1 <1> -0.0156 17 C17 -4.0984 1.1862 1.7801 C.3 1 <1> 0.0029 18 C18 -3.8774 1.8709 0.4525 C.2 1 <1> -0.0802 19 C19 -2.6373 2.3735 0.3820 C.2 1 <1> -0.0602 20 C20 -4.7223 -0.1907 1.5575 C.3 1 <1> 0.0505 21 O21 -4.7631 -0.9016 2.7977 O.3 1 <1> -0.3944 22 H22 -1.7948 2.9940 2.2494 H 1 <1> 0.0629 23 H23 -4.7273 1.8057 2.4160 H 1 <1> 0.0366 24 H24 0.7510 2.7540 2.5857 H 1 <1> 0.1015 25 H25 3.6638 -0.3228 -1.0262 H 1 <1> 0.1770 26 H26 2.8825 -2.4521 1.0190 H 1 <1> 0.0549 27 H27 5.4992 -0.6796 0.8840 H 1 <1> 0.0288 28 H28 5.2087 -1.9795 2.0967 H 1 <1> 0.0288 29 H29 5.2721 -2.4078 -1.0229 H 1 <1> 0.0288 30 H30 4.9816 -3.7077 0.1899 H 1 <1> 0.0288 31 H31 -2.3055 -1.8697 -1.9694 H 1 <1> 0.1804 32 H32 -0.8648 -2.7347 -2.5684 H 1 <1> 0.1804 33 H33 -2.3121 0.0183 2.2477 H 1 <1> 0.0299 34 H34 -2.7405 1.2498 3.4906 H 1 <1> 0.0299 35 H35 -4.6226 1.9458 -0.3381 H 1 <1> 0.0573 36 H36 -2.2349 2.9136 -0.4737 H 1 <1> 0.0594 37 H37 -5.7485 -0.0783 1.1777 H 1 <1> 0.0563 38 H38 -4.1170 -0.7628 0.8390 H 1 <1> 0.0563 39 H39 -5.1519 -1.7560 2.6518 H 1 <1> 0.2094 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 1 9 8 9 2 10 9 1 1 11 6 10 1 12 10 11 1 13 11 12 1 14 12 13 1 15 13 11 1 16 4 14 1 17 1 15 1 18 15 22 1 19 15 16 1 20 16 17 1 21 17 23 1 22 17 18 1 23 18 19 2 24 19 15 1 25 17 20 1 26 20 21 1 27 9 24 1 28 10 25 1 29 11 26 1 30 12 27 1 31 12 28 1 32 13 29 1 33 13 30 1 34 14 31 1 35 14 32 1 36 16 33 1 37 16 34 1 38 18 35 1 39 19 36 1 40 20 37 1 41 20 38 1 42 21 39 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 27 30 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:53 2004 @MOLECULE 27 30 1 49 52 1 0 0 SMALL GASTEIGER @ATOM 1 S1 0.5267 0.3925 -4.4775 S.3 1 <1> -0.0515 2 C2 2.0269 0.2858 -3.5442 C.2 1 <1> 0.1586 3 N3 1.7037 0.6837 -2.3278 N.2 1 <1> -0.2397 4 C4 0.3746 1.0580 -2.0966 C.2 1 <1> 0.0801 5 C5 -0.4672 0.9813 -3.1364 C.2 1 <1> 0.0144 6 C6 -0.0798 1.5172 -0.7651 C.ar 1 <1> 0.0374 7 C7 -1.2691 1.0179 -0.2207 C.ar 1 <1> 0.0767 8 C8 -1.6989 1.4523 1.0389 C.ar 1 <1> -0.0290 9 C9 -0.9395 2.3860 1.7541 C.ar 1 <1> -0.0525 10 C10 0.2498 2.8853 1.2097 C.ar 1 <1> -0.0536 11 C11 0.6796 2.4509 -0.0499 C.ar 1 <1> -0.0415 12 O12 -2.0122 0.1042 -0.9205 O.3 1 <1> -0.3346 13 C13 -3.3748 0.2473 -0.9196 C.ar 1 <1> 0.0675 14 C14 -4.1960 -0.8714 -0.7352 C.ar 1 <1> -0.0197 15 C15 -5.5883 -0.7252 -0.7343 C.ar 1 <1> -0.0480 16 C16 -6.1594 0.5398 -0.9177 C.ar 1 <1> -0.0442 17 C17 -5.3382 1.6586 -1.1021 C.ar 1 <1> -0.0509 18 C18 -3.9459 1.5123 -1.1030 C.ar 1 <1> -0.0306 19 C19 -7.6612 0.6975 -0.9167 C.3 1 <1> -0.0377 20 C20 -3.5800 -2.2358 -0.5374 C.3 1 <1> -0.0358 21 N21 3.2842 -0.1304 -3.9980 N.2 1 <1> -0.2371 22 C22 4.3641 -0.1141 -3.2390 C.2 1 <1> 0.1653 23 N23 4.3383 0.3117 -1.9477 N.pl3 1 <1> -0.3161 24 C24 4.7384 -0.7396 -1.0013 C.3 1 <1> 0.0215 25 C25 6.0760 -1.3775 -1.4203 C.3 1 <1> -0.0159 26 C26 6.1112 -1.6622 -2.9335 C.3 1 <1> 0.0215 27 N27 5.5788 -0.5218 -3.6947 N.pl3 1 <1> -0.3161 28 H28 -1.5280 1.2269 -3.1527 H 1 <1> 0.0821 29 H29 -2.6197 1.0657 1.4604 H 1 <1> 0.0678 30 H30 -1.2723 2.7224 2.7294 H 1 <1> 0.0658 31 H31 0.8378 3.6082 1.7635 H 1 <1> 0.0657 32 H32 1.6004 2.8375 -0.4714 H 1 <1> 0.0666 33 H33 -6.2242 -1.5914 -0.5916 H 1 <1> 0.0656 34 H34 -5.7804 2.6381 -1.2442 H 1 <1> 0.0653 35 H35 -3.3100 2.3785 -1.2457 H 1 <1> 0.0671 36 H36 -8.1246 -0.2875 -0.7587 H 1 <1> 0.0282 37 H37 -7.9670 1.3718 -0.1032 H 1 <1> 0.0282 38 H38 -7.9967 1.1002 -1.8838 H 1 <1> 0.0282 39 H39 -2.4845 -2.1423 -0.5699 H 1 <1> 0.0283 40 H40 -3.8758 -2.6427 0.4408 H 1 <1> 0.0283 41 H41 -3.9055 -2.9142 -1.3397 H 1 <1> 0.0283 42 H42 4.0685 1.2645 -1.6644 H 1 <1> 0.1677 43 H43 4.8583 -0.3037 0.0014 H 1 <1> 0.0500 44 H44 3.9686 -1.5250 -0.9792 H 1 <1> 0.0500 45 H45 6.8998 -0.6905 -1.1767 H 1 <1> 0.0302 46 H46 6.2101 -2.3288 -0.8845 H 1 <1> 0.0302 47 H47 7.1500 -1.8387 -3.2493 H 1 <1> 0.0500 48 H48 5.4966 -2.5473 -3.1544 H 1 <1> 0.0500 49 H49 6.0711 -0.0811 -4.4848 H 1 <1> 0.1677 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 4 6 1 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 6 ar 13 7 12 1 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 13 ar 21 16 19 1 22 14 20 1 23 2 21 1 24 21 22 2 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 22 1 31 5 28 1 32 8 29 1 33 9 30 1 34 10 31 1 35 11 32 1 36 15 33 1 37 17 34 1 38 18 35 1 39 19 36 1 40 19 37 1 41 19 38 1 42 20 39 1 43 20 40 1 44 20 41 1 45 23 42 1 46 24 43 1 47 24 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 27 49 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 29 32 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:53 2004 @MOLECULE 29 32 1 54 57 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.7323 -0.2765 0.2001 N.pl3 1 <1> -0.2899 2 C2 -1.5209 -1.1503 1.0807 C.3 1 <1> 0.0341 3 C3 -2.5061 -0.3503 1.9531 C.3 1 <1> -0.0027 4 C4 -3.2142 0.7465 1.1943 C.ar 1 <1> -0.0245 5 C5 -2.7590 1.1738 -0.0588 C.ar 1 <1> -0.0064 6 C6 -3.4360 2.1930 -0.7392 C.ar 1 <1> -0.0137 7 C7 -4.5681 2.7849 -0.1665 C.ar 1 <1> 0.1021 8 C8 -5.0232 2.3576 1.0866 C.ar 1 <1> 0.1021 9 C9 -4.3463 1.3384 1.7670 C.ar 1 <1> -0.0156 10 O10 -6.1311 2.9368 1.6471 O.3 1 <1> -0.3577 11 C11 -6.5593 2.4665 2.9278 C.3 1 <1> 0.0324 12 O12 -5.2305 3.7823 -0.8323 O.3 1 <1> -0.3577 13 C13 -4.7279 4.1863 -2.1086 C.3 1 <1> 0.0324 14 C14 -1.5413 0.5552 -0.7026 C.3 1 <1> 0.0586 15 C15 0.6820 -0.2391 0.2197 C.ar 1 <1> 0.1234 16 N16 1.3780 -1.0311 -0.6073 N.ar 1 <1> -0.2644 17 C17 2.7179 -1.0295 -0.6237 C.ar 1 <1> 0.0573 18 C18 3.4388 -0.1898 0.2337 C.ar 1 <1> 0.0273 19 C19 2.7400 0.6496 1.1097 C.ar 1 <1> 0.0565 20 C20 1.3403 0.6249 1.1030 C.ar 1 <1> 0.0109 21 N21 3.4321 1.5025 1.9810 N.pl3 1 <1> -0.3419 22 C22 4.8385 -0.1972 0.2072 C.ar 1 <1> -0.0222 23 C23 5.5173 -1.0445 -0.6767 C.ar 1 <1> 0.0858 24 C24 4.7965 -1.8843 -1.5341 C.ar 1 <1> 0.0890 25 C25 3.3967 -1.8768 -1.5076 C.ar 1 <1> -0.0069 26 O26 5.4608 -2.7134 -2.3991 O.3 1 <1> -0.3647 27 C27 4.6821 -3.5541 -3.2546 C.3 1 <1> 0.0305 28 O28 6.8871 -1.0519 -0.7027 O.3 1 <1> -0.3654 29 C29 7.5802 -0.1760 0.1903 C.3 1 <1> 0.0304 30 H30 -2.0992 -1.8562 0.4665 H 1 <1> 0.0522 31 H31 -0.8409 -1.7021 1.7463 H 1 <1> 0.0522 32 H32 -3.2695 -1.0360 2.3493 H 1 <1> 0.0343 33 H33 -1.9523 0.1140 2.7823 H 1 <1> 0.0343 34 H34 -3.0836 2.5238 -1.7095 H 1 <1> 0.0719 35 H35 -4.6987 1.0075 2.7372 H 1 <1> 0.0719 36 H36 -7.4535 3.0286 3.2351 H 1 <1> 0.0492 37 H37 -6.8108 1.3972 2.8699 H 1 <1> 0.0492 38 H38 -5.7638 2.6249 3.6708 H 1 <1> 0.0492 39 H39 -5.3660 4.9888 -2.5071 H 1 <1> 0.0492 40 H40 -3.7002 4.5643 -2.0045 H 1 <1> 0.0492 41 H41 -4.7458 3.3353 -2.8053 H 1 <1> 0.0492 42 H42 -1.8711 -0.0819 -1.5364 H 1 <1> 0.0579 43 H43 -0.8960 1.3622 -1.0797 H 1 <1> 0.0579 44 H44 0.7751 1.2646 1.7711 H 1 <1> 0.0712 45 H45 4.4620 1.5146 1.9797 H 1 <1> 0.1682 46 H46 2.9106 2.1170 2.6224 H 1 <1> 0.1682 47 H47 5.3967 0.4531 0.8710 H 1 <1> 0.0637 48 H48 2.8385 -2.5270 -2.1715 H 1 <1> 0.0687 49 H49 5.3594 -4.1524 -3.8818 H 1 <1> 0.0489 50 H50 4.0612 -4.2319 -2.6504 H 1 <1> 0.0489 51 H51 4.0425 -2.9386 -3.9043 H 1 <1> 0.0489 52 H52 8.6635 -0.3017 0.0463 H 1 <1> 0.0489 53 H53 7.3093 0.8685 -0.0233 H 1 <1> 0.0489 54 H54 7.3262 -0.4240 1.2314 H 1 <1> 0.0489 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 4 ar 10 8 10 1 11 10 11 1 12 7 12 1 13 12 13 1 14 5 14 1 15 14 1 1 16 1 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 15 ar 23 19 21 1 24 18 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 17 ar 29 24 26 1 30 26 27 1 31 23 28 1 32 28 29 1 33 2 30 1 34 2 31 1 35 3 32 1 36 3 33 1 37 6 34 1 38 9 35 1 39 11 36 1 40 11 37 1 41 11 38 1 42 13 39 1 43 13 40 1 44 13 41 1 45 14 42 1 46 14 43 1 47 20 44 1 48 21 45 1 49 21 46 1 50 22 47 1 51 25 48 1 52 27 49 1 53 27 50 1 54 27 51 1 55 29 52 1 56 29 53 1 57 29 54 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 34 36 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:53 2004 @MOLECULE 34 36 1 54 57 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.7323 -0.2765 0.2001 N.pl3 1 <1> -0.2899 2 C2 -1.5209 -1.1503 1.0807 C.3 1 <1> 0.0341 3 C3 -2.5061 -0.3503 1.9531 C.3 1 <1> -0.0027 4 C4 -3.2142 0.7465 1.1943 C.ar 1 <1> -0.0245 5 C5 -2.7590 1.1738 -0.0588 C.ar 1 <1> -0.0064 6 C6 -3.4360 2.1930 -0.7392 C.ar 1 <1> -0.0137 7 C7 -4.5681 2.7849 -0.1665 C.ar 1 <1> 0.1021 8 C8 -5.0232 2.3576 1.0866 C.ar 1 <1> 0.1021 9 C9 -4.3463 1.3384 1.7670 C.ar 1 <1> -0.0156 10 O10 -6.1311 2.9368 1.6471 O.3 1 <1> -0.3577 11 C11 -6.5593 2.4665 2.9278 C.3 1 <1> 0.0324 12 O12 -5.2305 3.7823 -0.8323 O.3 1 <1> -0.3577 13 C13 -4.7279 4.1863 -2.1086 C.3 1 <1> 0.0324 14 C14 -1.5413 0.5552 -0.7026 C.3 1 <1> 0.0586 15 C15 0.6820 -0.2391 0.2197 C.ar 1 <1> 0.1234 16 N16 1.3780 -1.0311 -0.6073 N.ar 1 <1> -0.2644 17 C17 2.7179 -1.0295 -0.6237 C.ar 1 <1> 0.0573 18 C18 3.4388 -0.1898 0.2337 C.ar 1 <1> 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-1.9893 H 1 <1> 0.0777 180 H180 0.3578 -4.2402 1.8168 H 1 <1> 0.0777 181 H181 -1.0612 -3.1570 1.6723 H 1 <1> 0.0777 182 H182 -1.2110 -4.9053 1.2651 H 1 <1> 0.0777 183 H183 7.7926 -3.0179 5.3529 H 1 <1> 0.0294 184 H184 8.6675 -1.5235 5.8493 H 1 <1> 0.0294 185 H185 5.9704 -1.8355 6.3368 H 1 <1> 0.0285 186 H186 6.6626 -0.2253 5.9208 H 1 <1> 0.0285 187 H187 5.1254 -2.1770 4.1757 H 1 <1> 0.0517 188 H188 5.1381 -0.3760 4.1417 H 1 <1> 0.0517 189 H189 10.3823 -1.5553 2.5359 H 1 <1> 0.1797 190 H190 11.3829 -5.5123 2.1285 H 1 <1> 0.0258 191 H191 11.5152 -4.3852 3.5141 H 1 <1> 0.0258 192 H192 9.9174 -5.0857 3.0656 H 1 <1> 0.0258 193 H193 13.0421 -2.6773 -0.4681 H 1 <1> 0.1751 194 H194 11.4597 -3.3245 -0.7459 H 1 <1> 0.1751 195 H195 -1.5752 2.1829 -2.9008 H 1 <1> 0.0481 196 H196 -0.3014 2.7692 -1.7865 H 1 <1> 0.0481 197 H197 -2.0401 2.9629 -1.3570 H 1 <1> 0.0481 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 8 9 1 10 9 101 1 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 13 102 1 16 13 14 1 17 14 15 1 18 15 16 2 19 15 17 1 20 13 18 1 21 18 19 1 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 19 ar 28 22 25 ar 29 25 26 ar 30 26 27 ar 31 27 28 ar 32 28 21 ar 33 9 29 1 34 29 30 2 35 29 31 1 36 31 32 1 37 32 103 1 38 32 33 1 39 33 34 1 40 34 35 ar 41 35 36 ar 42 36 37 ar 43 37 38 ar 44 38 39 ar 45 39 34 ar 46 32 40 1 47 40 41 2 48 40 42 1 49 42 43 1 50 43 104 1 51 43 44 1 52 44 45 1 53 43 46 1 54 46 47 2 55 46 48 1 56 48 49 1 57 49 105 1 58 49 50 1 59 50 51 1 60 51 52 ar 61 52 53 ar 62 53 54 ar 63 54 55 ar 64 55 56 ar 65 56 51 ar 66 54 57 1 67 49 58 1 68 58 59 2 69 58 60 1 70 60 61 1 71 61 106 1 72 61 62 1 73 62 63 1 74 63 64 2 75 63 65 1 76 61 66 1 77 66 67 2 78 66 68 1 79 68 69 1 80 69 107 1 81 69 70 1 82 70 71 1 83 71 72 1 84 71 73 1 85 69 74 1 86 74 75 2 87 74 76 1 88 76 77 1 89 77 108 1 90 77 78 1 91 78 79 1 92 79 80 1 93 80 81 1 94 81 82 1 95 82 83 1 96 82 84 1 97 77 85 1 98 85 86 2 99 85 87 1 100 87 88 1 101 88 109 1 102 88 89 1 103 89 90 1 104 90 91 1 105 91 87 1 106 88 92 1 107 92 93 2 108 92 94 1 109 94 95 1 110 95 110 1 111 95 96 1 112 95 97 1 113 97 98 2 114 97 99 1 115 48 100 1 116 1 111 1 117 1 112 1 118 1 113 1 119 3 114 1 120 4 115 1 121 6 116 1 122 7 117 1 123 8 118 1 124 8 119 1 125 10 120 1 126 14 121 1 127 17 122 1 128 17 123 1 129 17 124 1 130 18 125 1 131 18 126 1 132 20 127 1 133 23 128 1 134 24 129 1 135 25 130 1 136 26 131 1 137 27 132 1 138 28 133 1 139 31 134 1 140 33 135 1 141 33 136 1 142 35 137 1 143 37 138 1 144 38 139 1 145 39 140 1 146 42 141 1 147 44 142 1 148 44 143 1 149 45 144 1 150 50 145 1 151 50 146 1 152 52 147 1 153 53 148 1 154 55 149 1 155 56 150 1 156 57 151 1 157 60 152 1 158 62 153 1 159 62 154 1 160 65 155 1 161 65 156 1 162 68 157 1 163 70 158 1 164 70 159 1 165 71 160 1 166 72 161 1 167 72 162 1 168 72 163 1 169 73 164 1 170 73 165 1 171 73 166 1 172 76 167 1 173 78 168 1 174 78 169 1 175 79 170 1 176 79 171 1 177 80 172 1 178 80 173 1 179 81 174 1 180 81 175 1 181 82 176 1 182 83 177 1 183 83 178 1 184 83 179 1 185 84 180 1 186 84 181 1 187 84 182 1 188 89 183 1 189 89 184 1 190 90 185 1 191 90 186 1 192 91 187 1 193 91 188 1 194 94 189 1 195 96 190 1 196 96 191 1 197 96 192 1 198 99 193 1 199 99 194 1 200 100 195 1 201 100 196 1 202 100 197 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 21 22 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:53 2004 @MOLECULE 21 22 1 49 50 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.7835 0.9572 1.2627 N.pl3 1 <1> -0.2641 2 C2 1.3159 0.0369 0.4146 C.2 1 <1> 0.0939 3 N3 2.5541 0.3701 0.1010 N.2 1 <1> -0.2841 4 C4 2.8906 1.5618 0.7541 C.ar 1 <1> 0.0594 5 C5 1.7684 1.9455 1.4981 C.ar 1 <1> 0.0787 6 C6 1.8046 3.1151 2.2666 C.ar 1 <1> -0.0312 7 C7 2.9629 3.9010 2.2912 C.ar 1 <1> -0.0584 8 C8 4.0851 3.5173 1.5473 C.ar 1 <1> -0.0593 9 C9 4.0489 2.3477 0.7787 C.ar 1 <1> -0.0409 10 C10 0.5952 -1.1884 -0.0944 C.3 1 <1> 0.0032 11 C11 1.5787 -2.0805 -0.8504 C.3 1 <1> -0.0491 12 C12 0.8518 -3.3221 -1.3591 C.3 1 <1> -0.0649 13 C13 -0.5714 0.9302 1.8322 C.3 1 <1> 0.0689 14 C14 -1.4712 1.8872 1.0517 C.3 1 <1> 0.1165 15 O15 -1.5712 1.4476 -0.3054 O.3 1 <1> -0.3843 16 C16 -2.8621 1.9085 1.6840 C.3 1 <1> -0.0032 17 N17 -3.8639 1.5293 0.6772 N.4 1 <1> 0.2367 18 C18 -4.5407 2.7361 0.1807 C.3 1 <1> -0.0347 19 C19 -5.2677 2.4123 -1.1213 C.3 1 <1> -0.0245 20 C20 -4.8530 0.6279 1.2855 C.3 1 <1> -0.0347 21 C21 -5.5214 1.3279 2.4653 C.3 1 <1> -0.0245 22 H22 0.9357 3.4122 2.8426 H 1 <1> 0.0648 23 H23 2.9909 4.8066 2.8863 H 1 <1> 0.0623 24 H24 4.9820 4.1258 1.5664 H 1 <1> 0.0623 25 H25 4.9178 2.0506 0.2026 H 1 <1> 0.0638 26 H26 0.1789 -1.7547 0.7517 H 1 <1> 0.0344 27 H27 -0.2122 -0.8889 -0.7787 H 1 <1> 0.0344 28 H28 1.9935 -1.5337 -1.7099 H 1 <1> 0.0267 29 H29 2.3908 -2.3939 -0.1780 H 1 <1> 0.0267 30 H30 1.5665 -3.9584 -1.9017 H 1 <1> 0.0230 31 H31 0.4394 -3.8890 -0.5115 H 1 <1> 0.0230 32 H32 0.0422 -3.0287 -2.0434 H 1 <1> 0.0230 33 H33 -0.9859 -0.0862 1.7607 H 1 <1> 0.0571 34 H34 -0.5402 1.2493 2.8844 H 1 <1> 0.0571 35 H35 -1.0527 2.9039 1.0850 H 1 <1> 0.0669 36 H36 -2.1317 2.0469 -0.7841 H 1 <1> 0.2101 37 H37 -2.9045 1.1906 2.5164 H 1 <1> 0.0841 38 H38 -3.0902 2.9205 2.0496 H 1 <1> 0.0841 39 H39 -3.4158 1.0491 -0.0874 H 1 <1> 0.2034 40 H40 -5.2755 3.0833 0.9219 H 1 <1> 0.0812 41 H41 -3.8003 3.5264 -0.0120 H 1 <1> 0.0812 42 H42 -5.7710 3.3200 -1.4857 H 1 <1> 0.0281 43 H43 -4.5463 2.0739 -1.8796 H 1 <1> 0.0281 44 H44 -6.0215 1.6308 -0.9456 H 1 <1> 0.0281 45 H45 -5.6228 0.3646 0.5452 H 1 <1> 0.0812 46 H46 -4.3543 -0.2830 1.6481 H 1 <1> 0.0812 47 H47 -6.2595 0.6470 2.9144 H 1 <1> 0.0281 48 H48 -4.7676 1.5889 3.2227 H 1 <1> 0.0281 49 H49 -6.0361 2.2365 2.1198 H 1 <1> 0.0281 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 ar 5 5 1 1 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 4 ar 11 2 10 1 12 10 11 1 13 11 12 1 14 1 13 1 15 13 14 1 16 14 15 1 17 14 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 17 20 1 22 20 21 1 23 6 22 1 24 7 23 1 25 8 24 1 26 9 25 1 27 10 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 12 30 1 32 12 31 1 33 12 32 1 34 13 33 1 35 13 34 1 36 14 35 1 37 15 36 1 38 16 37 1 39 16 38 1 40 17 39 1 41 18 40 1 42 18 41 1 43 19 42 1 44 19 43 1 45 19 44 1 46 20 45 1 47 20 46 1 48 21 47 1 49 21 48 1 50 21 49 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 21 23 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:53 2004 @MOLECULE 21 23 1 34 36 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.2451 0.5825 -1.0414 N.pl3 1 <1> -0.3045 2 C2 0.0285 -0.2305 -1.1818 C.3 1 <1> 0.1567 3 C3 -1.2603 -0.1666 -0.3411 C.3 1 <1> 0.0889 4 N4 -1.5042 0.7481 0.7835 N.am 1 <1> -0.2734 5 C5 -2.8526 1.3231 0.6739 C.3 1 <1> 0.0554 6 C6 -3.4731 0.8061 -0.6373 C.3 1 <1> 0.0771 7 C7 -2.2729 0.2482 -1.4246 C.3 1 <1> 0.0021 8 O8 -4.1071 1.8674 -1.3561 O.3 1 <1> -0.3897 9 C9 -0.7204 1.6828 1.3135 C.2 1 <1> 0.2234 10 C10 0.6493 2.0967 0.9354 C.ar 1 <1> 0.0537 11 C11 1.4692 1.6016 -0.0856 C.ar 1 <1> 0.0487 12 C12 2.7480 2.1378 -0.2785 C.ar 1 <1> -0.0446 13 C13 3.2069 3.1691 0.5496 C.ar 1 <1> -0.0683 14 C14 2.3869 3.6643 1.5707 C.ar 1 <1> -0.0694 15 C15 1.1081 3.1281 1.7636 C.ar 1 <1> -0.0552 16 O16 -1.2078 2.2962 2.2618 O.2 1 <1> -0.3359 17 O17 0.4666 -1.5896 -1.1066 O.3 1 <1> -0.3565 18 C18 0.4290 -2.2358 -2.3817 C.3 1 <1> 0.0392 19 H19 -0.2909 -0.0997 -2.2136 H 1 <1> 0.0878 20 H20 -1.5041 -1.1794 -0.0270 H 1 <1> 0.0599 21 H21 -4.2053 0.0259 -0.4399 H 1 <1> 0.0614 22 H22 2.0100 0.3915 -1.7042 H 1 <1> 0.1732 23 H23 -3.4742 1.0023 1.5228 H 1 <1> 0.0541 24 H24 -2.7976 2.4213 0.6431 H 1 <1> 0.0541 25 H25 -2.5659 -0.6267 -2.0234 H 1 <1> 0.0314 26 H26 -1.8354 1.0190 -2.0760 H 1 <1> 0.0314 27 H27 -4.8414 2.1902 -0.8471 H 1 <1> 0.2099 28 H28 3.3828 1.7544 -1.0691 H 1 <1> 0.0593 29 H29 4.1971 3.5842 0.4002 H 1 <1> 0.0571 30 H30 2.7422 4.4629 2.2119 H 1 <1> 0.0571 31 H31 0.4732 3.5115 2.5542 H 1 <1> 0.0580 32 H32 0.7743 -3.2739 -2.2674 H 1 <1> 0.0524 33 H33 -0.6004 -2.2414 -2.7692 H 1 <1> 0.0524 34 H34 1.0923 -1.7133 -3.0867 H 1 <1> 0.0524 @BOND 1 1 2 1 2 2 19 1 3 2 3 1 4 3 20 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 21 1 9 6 7 1 10 7 3 1 11 6 8 1 12 4 9 1 13 9 10 1 14 10 11 ar 15 11 1 1 16 11 12 ar 17 12 13 ar 18 13 14 ar 19 14 15 ar 20 15 10 ar 21 9 16 2 22 2 17 1 23 17 18 1 24 1 22 1 25 5 23 1 26 5 24 1 27 7 25 1 28 7 26 1 29 8 27 1 30 12 28 1 31 13 29 1 32 14 30 1 33 15 31 1 34 18 32 1 35 18 33 1 36 18 34 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 27 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:53 2004 @MOLECULE 26 27 1 55 56 1 0 0 SMALL GASTEIGER @ATOM 1 BR1 0.4814 1.5295 3.1535 Br 1 <1> -0.0894 2 C2 2.2917 1.9465 2.5945 C.3 1 <1> 0.0313 3 C3 2.5796 1.2705 1.2547 C.3 1 <1> 0.1280 4 C4 2.2690 -0.2036 1.3578 C.ar 1 <1> -0.0210 5 C5 1.8325 -0.9076 0.2291 C.ar 1 <1> -0.0567 6 C6 1.5446 -2.2743 0.3246 C.ar 1 <1> -0.0614 7 C7 1.6931 -2.9371 1.5489 C.ar 1 <1> -0.0617 8 C8 2.1296 -2.2331 2.6775 C.ar 1 <1> -0.0614 9 C9 2.4175 -0.8664 2.5820 C.ar 1 <1> -0.0567 10 C10 4.0359 1.4545 0.9007 C.ar 1 <1> -0.0210 11 C11 4.6085 2.7316 0.9344 C.ar 1 <1> -0.0567 12 C12 5.9587 2.9023 0.6062 C.ar 1 <1> -0.0614 13 C13 6.7364 1.7958 0.2443 C.ar 1 <1> -0.0617 14 C14 6.1638 0.5187 0.2106 C.ar 1 <1> -0.0614 15 C15 4.8135 0.3480 0.5388 C.ar 1 <1> -0.0567 16 C16 1.7183 1.8925 0.1817 C.2 1 <1> 0.2704 17 O17 2.0895 2.9058 -0.3873 O.2 1 <1> -0.2951 18 O18 0.5374 1.3274 -0.1479 O.3 1 <1> -0.3019 19 C19 -0.2284 1.9331 -1.1927 C.3 1 <1> 0.0615 20 C20 -1.5361 1.1646 -1.3769 C.3 1 <1> 0.0101 21 C21 -2.3337 1.7840 -2.5236 C.3 1 <1> -0.0300 22 N22 -3.7364 1.3535 -2.4335 N.4 1 <1> 0.2349 23 C23 -4.4733 1.8348 -3.6109 C.3 1 <1> -0.0348 24 C24 -5.9482 1.4683 -3.4726 C.3 1 <1> -0.0245 25 C25 -3.7962 -0.1145 -2.3843 C.3 1 <1> -0.0348 26 C26 -3.0836 -0.6937 -3.6031 C.3 1 <1> -0.0245 27 H27 2.4042 3.0342 2.4759 H 1 <1> 0.0405 28 H28 3.0079 1.5747 3.3420 H 1 <1> 0.0405 29 H29 1.7175 -0.3944 -0.7188 H 1 <1> 0.0621 30 H30 1.2067 -2.8194 -0.5493 H 1 <1> 0.0618 31 H31 1.4701 -3.9953 1.6229 H 1 <1> 0.0618 32 H32 2.2447 -2.7463 3.6254 H 1 <1> 0.0618 33 H33 2.7554 -0.3213 3.4559 H 1 <1> 0.0621 34 H34 4.0064 3.5883 1.2146 H 1 <1> 0.0621 35 H35 6.4020 3.8912 0.6323 H 1 <1> 0.0618 36 H36 7.7819 1.9279 -0.0098 H 1 <1> 0.0618 37 H37 6.7659 -0.3380 -0.0696 H 1 <1> 0.0618 38 H38 4.3701 -0.6408 0.5127 H 1 <1> 0.0621 39 H39 -0.4620 2.9749 -0.9281 H 1 <1> 0.0548 40 H40 0.3377 1.9035 -2.1353 H 1 <1> 0.0548 41 H41 -1.3202 0.1139 -1.6203 H 1 <1> 0.0337 42 H42 -2.1347 1.2208 -0.4558 H 1 <1> 0.0337 43 H43 -2.2930 2.8811 -2.4563 H 1 <1> 0.0815 44 H44 -1.9206 1.4518 -3.4874 H 1 <1> 0.0815 45 H45 -4.1543 1.7226 -1.5938 H 1 <1> 0.2033 46 H46 -4.3837 2.9286 -3.6856 H 1 <1> 0.0812 47 H47 -4.0729 1.3628 -4.5202 H 1 <1> 0.0812 48 H48 -6.4920 1.8318 -4.3570 H 1 <1> 0.0281 49 H49 -6.0588 0.3758 -3.4082 H 1 <1> 0.0281 50 H50 -6.3696 1.9416 -2.5735 H 1 <1> 0.0281 51 H51 -3.2970 -0.4779 -1.4740 H 1 <1> 0.0812 52 H52 -4.8451 -0.4457 -2.3944 H 1 <1> 0.0812 53 H53 -3.1329 -1.7917 -3.5586 H 1 <1> 0.0281 54 H54 -3.5767 -0.3501 -4.5244 H 1 <1> 0.0281 55 H55 -2.0286 -0.3823 -3.6039 H 1 <1> 0.0281 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 4 ar 10 3 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 10 ar 17 3 16 1 18 16 17 2 19 16 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 22 25 1 27 25 26 1 28 2 27 1 29 2 28 1 30 5 29 1 31 6 30 1 32 7 31 1 33 8 32 1 34 9 33 1 35 11 34 1 36 12 35 1 37 13 36 1 38 14 37 1 39 15 38 1 40 19 39 1 41 19 40 1 42 20 41 1 43 20 42 1 44 21 43 1 45 21 44 1 46 22 45 1 47 23 46 1 48 23 47 1 49 24 48 1 50 24 49 1 51 24 50 1 52 25 51 1 53 25 52 1 54 26 53 1 55 26 54 1 56 26 55 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 15 16 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:53 2004 @MOLECULE 15 16 1 28 29 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -1.8362 -1.1238 -0.3189 N.pl3 1 <1> -0.3088 2 C2 -2.9606 -1.0615 0.6259 C.3 1 <1> 0.0849 3 C3 -3.6279 0.2314 0.5037 C.1 1 <1> -0.0822 4 C4 -4.1764 1.2940 0.4033 C.1 1 <1> -0.1172 5 C5 -1.9594 -1.9059 -1.5574 C.3 1 <1> 0.0134 6 C6 -0.6353 -0.4309 -0.0361 C.ar 1 <1> 0.0400 7 C7 0.5099 -0.6729 -0.8042 C.ar 1 <1> -0.0353 8 C8 1.6981 0.0126 -0.5244 C.ar 1 <1> -0.0240 9 C9 1.7411 0.9401 0.5233 C.ar 1 <1> -0.0260 10 C10 0.5959 1.1821 1.2914 C.ar 1 <1> -0.0583 11 C11 -0.5923 0.4966 1.0116 C.ar 1 <1> -0.0420 12 C12 2.9293 1.6256 0.8031 C.ar 1 <1> -0.0604 13 C13 4.0745 1.3837 0.0350 C.ar 1 <1> -0.0672 14 C14 4.0315 0.4561 -1.0127 C.ar 1 <1> -0.0672 15 C15 2.8434 -0.2294 -1.2925 C.ar 1 <1> -0.0603 16 H16 -3.6838 -1.8583 0.3981 H 1 <1> 0.0647 17 H17 -2.5896 -1.1748 1.6552 H 1 <1> 0.0647 18 H18 -4.6591 2.2291 0.3149 H 1 <1> 0.1229 19 H19 -1.0205 -1.8279 -2.1251 H 1 <1> 0.0473 20 H20 -2.1455 -2.9629 -1.3166 H 1 <1> 0.0473 21 H21 -2.7825 -1.5104 -2.1705 H 1 <1> 0.0473 22 H22 0.4766 -1.3910 -1.6155 H 1 <1> 0.0613 23 H23 0.6292 1.9002 2.1027 H 1 <1> 0.0592 24 H24 -1.4791 0.6840 1.6063 H 1 <1> 0.0607 25 H25 2.9626 2.3437 1.6145 H 1 <1> 0.0591 26 H26 4.9945 1.9146 0.2515 H 1 <1> 0.0585 27 H27 4.9183 0.2687 -1.6073 H 1 <1> 0.0585 28 H28 2.8102 -0.9475 -2.1038 H 1 <1> 0.0591 @BOND 1 1 2 1 2 2 3 1 3 3 4 3 4 1 5 1 5 1 6 1 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 11 ar 11 11 6 ar 12 9 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 8 ar 17 2 16 1 18 2 17 1 19 4 18 1 20 5 19 1 21 5 20 1 22 5 21 1 23 7 22 1 24 10 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 14 27 1 29 15 28 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 22 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:53 2004 @MOLECULE 22 22 1 43 43 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -3.5938 0.1053 -0.0327 N.am 1 <1> -0.2809 2 C2 -4.9003 0.5810 -0.5099 C.3 1 <1> 0.1039 3 C3 -5.0114 2.0845 -0.2737 C.3 1 <1> -0.0285 4 C4 -6.0117 -0.1368 0.2504 C.3 1 <1> -0.0285 5 C5 -5.0281 0.3019 -1.9373 C.1 1 <1> -0.0755 6 C6 -5.1332 0.0725 -3.1104 C.1 1 <1> -0.1166 7 C7 -2.4759 0.5596 -0.5919 C.2 1 <1> 0.2180 8 O8 -2.5353 1.3732 -1.5125 O.2 1 <1> -0.3350 9 C9 -1.1603 0.0861 -0.1066 C.2 1 <1> 0.0060 10 C10 -0.0333 0.5731 -0.6435 C.2 1 <1> -0.0383 11 C11 1.2823 0.0996 -0.1581 C.ar 1 <1> 0.0006 12 C12 2.4596 0.6593 -0.6688 C.ar 1 <1> -0.0055 13 C13 3.7040 0.2114 -0.2097 C.ar 1 <1> 0.1110 14 C14 3.7712 -0.7962 0.7600 C.ar 1 <1> 0.1353 15 C15 2.5939 -1.3558 1.2707 C.ar 1 <1> 0.1110 16 C16 1.3494 -0.9079 0.8116 C.ar 1 <1> -0.0055 17 O17 2.6596 -2.3418 2.2196 O.3 1 <1> -0.3549 18 C18 1.4315 -2.9011 2.6927 C.3 1 <1> 0.0331 19 O19 4.9889 -1.2344 1.2093 O.3 1 <1> -0.3533 20 C20 5.0073 -2.2477 2.2182 C.3 1 <1> 0.0332 21 O21 4.8561 0.7590 -0.7094 O.3 1 <1> -0.3549 22 C22 4.7374 1.8031 -1.6794 C.3 1 <1> 0.0331 23 H23 -3.5456 -0.5599 0.7124 H 1 <1> 0.1800 24 H24 -5.9911 2.4321 -0.6333 H 1 <1> 0.0264 25 H25 -4.9264 2.3027 0.8011 H 1 <1> 0.0264 26 H26 -4.2196 2.6106 -0.8270 H 1 <1> 0.0264 27 H27 -6.9852 0.2247 -0.1125 H 1 <1> 0.0264 28 H28 -5.9450 -1.2210 0.0771 H 1 <1> 0.0264 29 H29 -5.9287 0.0768 1.3262 H 1 <1> 0.0264 30 H30 -5.2257 -0.1294 -4.1428 H 1 <1> 0.1229 31 H31 -1.1082 -0.6580 0.6868 H 1 <1> 0.0707 32 H32 -0.0854 1.3172 -1.4369 H 1 <1> 0.0660 33 H33 2.4076 1.4394 -1.4197 H 1 <1> 0.0755 34 H34 0.4378 -1.3412 1.2070 H 1 <1> 0.0755 35 H35 1.6553 -3.6727 3.4441 H 1 <1> 0.0493 36 H36 0.8164 -2.1165 3.1573 H 1 <1> 0.0493 37 H37 0.8833 -3.3624 1.8581 H 1 <1> 0.0493 38 H38 6.0519 -2.4864 2.4670 H 1 <1> 0.0493 39 H39 4.4974 -1.8854 3.1230 H 1 <1> 0.0493 40 H40 4.5111 -3.1563 1.8464 H 1 <1> 0.0493 41 H41 5.7441 2.1317 -1.9769 H 1 <1> 0.0493 42 H42 4.2050 1.4315 -2.5673 H 1 <1> 0.0493 43 H43 4.1952 2.6569 -1.2470 H 1 <1> 0.0493 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 3 6 1 7 1 7 7 8 2 8 7 9 1 9 9 10 2 10 10 11 1 11 11 12 ar 12 12 13 ar 13 13 14 ar 14 14 15 ar 15 15 16 ar 16 16 11 ar 17 15 17 1 18 17 18 1 19 14 19 1 20 19 20 1 21 13 21 1 22 21 22 1 23 1 23 1 24 3 24 1 25 3 25 1 26 3 26 1 27 4 27 1 28 4 28 1 29 4 29 1 30 6 30 1 31 9 31 1 32 10 32 1 33 12 33 1 34 16 34 1 35 18 35 1 36 18 36 1 37 18 37 1 38 20 38 1 39 20 39 1 40 20 40 1 41 22 41 1 42 22 42 1 43 22 43 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 11 12 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:54 2004 @MOLECULE 11 12 1 17 18 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -0.1393 -1.4458 2.0570 S.3 1 <1> -0.1009 2 C2 1.6806 -1.4590 2.0701 C.3 1 <1> 0.0790 3 C3 2.3051 -0.4857 1.0991 C.2 1 <1> 0.2209 4 N4 1.6074 0.3158 0.2993 N.am 1 <1> -0.2520 5 C5 0.2020 0.4325 0.1829 C.ar 1 <1> 0.0953 6 C6 -0.7759 -0.2767 0.8905 C.ar 1 <1> 0.1027 7 N7 -2.0774 -0.0508 0.6652 N.ar 1 <1> -0.2809 8 C8 -2.4909 0.8515 -0.2351 C.ar 1 <1> 0.0109 9 C9 -1.5657 1.5953 -0.9772 C.ar 1 <1> -0.0386 10 C10 -0.1985 1.3821 -0.7646 C.ar 1 <1> -0.0253 11 O11 3.5327 -0.4310 1.0444 O.2 1 <1> -0.3301 12 H12 2.0286 -1.1959 3.0799 H 1 <1> 0.0488 13 H13 2.0285 -2.4681 1.8046 H 1 <1> 0.0488 14 H14 2.1451 0.9126 -0.2963 H 1 <1> 0.2024 15 H15 -3.5524 1.0070 -0.3903 H 1 <1> 0.0882 16 H16 -1.9026 2.3247 -1.7049 H 1 <1> 0.0665 17 H17 0.5394 1.9442 -1.3255 H 1 <1> 0.0642 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 1 1 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 5 ar 12 3 11 2 13 2 12 1 14 2 13 1 15 4 14 1 16 8 15 1 17 9 16 1 18 10 17 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 13 14 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:54 2004 @MOLECULE 13 14 1 19 20 1 0 0 SMALL GASTEIGER @ATOM 1 S1 3.9552 0.1434 0.5538 S.3 1 <1> 0.0787 2 N2 4.3674 1.4986 -0.2526 N.2 1 <1> -0.1086 3 N3 3.3517 1.9870 -0.7933 N.2 1 <1> -0.0671 4 N4 2.1123 1.2620 -0.5807 N.2 1 <1> -0.1230 5 C5 2.2296 0.1766 0.1613 C.2 1 <1> 0.2248 6 N6 1.2606 -0.7021 0.5335 N.pl3 1 <1> -0.2599 7 C7 -0.0780 -0.4943 0.1246 C.ar 1 <1> 0.0602 8 C8 -0.5973 -1.2095 -0.9611 C.ar 1 <1> -0.0320 9 C9 -1.9217 -1.0039 -1.3657 C.ar 1 <1> -0.0340 10 C10 -2.7267 -0.0829 -0.6846 C.ar 1 <1> 0.0569 11 C11 -2.2074 0.6324 0.4010 C.ar 1 <1> -0.0340 12 C12 -0.8830 0.4267 0.8056 C.ar 1 <1> -0.0320 13 O13 -4.0227 0.1183 -1.0806 O.3 1 <1> -0.3786 14 H14 1.5011 -1.5189 1.1131 H 1 <1> 0.2005 15 H15 0.0261 -1.9225 -1.4885 H 1 <1> 0.0639 16 H16 -2.3239 -1.5578 -2.2063 H 1 <1> 0.0636 17 H17 -2.8307 1.3455 0.9283 H 1 <1> 0.0636 18 H18 -0.4808 0.9806 1.6462 H 1 <1> 0.0639 19 H19 -4.2094 -0.4424 -1.8244 H 1 <1> 0.1931 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 7 ar 14 10 13 1 15 6 14 1 16 8 15 1 17 9 16 1 18 11 17 1 19 12 18 1 20 13 19 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 40 43 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:54 2004 @MOLECULE 40 43 1 76 79 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.7290 1.5839 1.2964 N.4 1 <1> 0.2402 2 C2 -0.1985 2.7169 2.0684 C.3 1 <1> -0.0077 3 C3 -0.5842 4.0632 1.4296 C.3 1 <1> 0.0878 4 O4 -2.0002 4.1595 1.2544 O.3 1 <1> -0.3693 5 C5 -2.5115 3.0917 0.4524 C.3 1 <1> 0.0878 6 C6 -2.1743 1.7195 1.0647 C.3 1 <1> -0.0077 7 C7 -0.4639 0.3316 2.0192 C.3 1 <1> -0.0054 8 C8 -0.6999 -0.8549 1.0857 C.3 1 <1> 0.1117 9 O9 -2.0976 -1.1532 1.0380 O.3 1 <1> -0.2940 10 C10 -2.5277 -2.0267 0.1028 C.2 1 <1> 0.2891 11 O11 -1.7370 -2.5079 -0.6919 O.2 1 <1> -0.2956 12 C12 -3.9584 -2.4005 0.0416 C.ar 1 <1> 0.0875 13 C13 -4.8683 -1.8374 0.9444 C.ar 1 <1> 0.0086 14 C14 -6.2216 -2.1910 0.8866 C.ar 1 <1> 0.1154 15 C15 -6.6652 -3.1078 -0.0741 C.ar 1 <1> 0.1392 16 C16 -5.7553 -3.6709 -0.9769 C.ar 1 <1> 0.1154 17 C17 -4.4019 -3.3173 -0.9190 C.ar 1 <1> 0.0086 18 O18 -6.1893 -4.5681 -1.9169 O.3 1 <1> -0.3534 19 C19 -5.2213 -5.1272 -2.8087 C.3 1 <1> 0.0335 20 O20 -7.9896 -3.4538 -0.1307 O.3 1 <1> -0.3518 21 C21 -8.8832 -2.8446 0.8048 C.3 1 <1> 0.0336 22 O22 -7.1120 -1.6399 1.7700 O.3 1 <1> -0.3534 23 C23 -6.6148 -0.6992 2.7254 C.3 1 <1> 0.0335 24 C24 0.0632 -2.0721 1.6063 C.3 1 <1> 0.0169 25 C25 1.5084 -1.6997 1.8359 C.2 1 <1> 0.0488 26 C26 2.0418 -1.8038 3.0607 C.2 1 <1> -0.0144 27 C27 3.4577 -1.4403 3.2921 C.ar 1 <1> 0.0286 28 C28 4.2248 -0.9880 2.2118 C.ar 1 <1> 0.1278 29 C29 5.5666 -0.6379 2.4040 C.ar 1 <1> 0.1347 30 C30 6.1414 -0.7400 3.6765 C.ar 1 <1> 0.1095 31 C31 5.3743 -1.1923 4.7568 C.ar 1 <1> -0.0132 32 C32 4.0325 -1.5424 4.5646 C.ar 1 <1> -0.0307 33 O33 7.4544 -0.3973 3.8646 O.3 1 <1> -0.3553 34 C34 8.0015 -0.5310 5.1790 C.3 1 <1> 0.0331 35 O35 6.3173 -0.1953 1.3468 O.3 1 <1> -0.3537 36 C36 7.6860 0.1404 1.5892 C.3 1 <1> 0.0331 37 O37 3.6694 -0.8802 0.9388 O.3 1 <1> -0.2707 38 C38 2.3381 -1.2192 0.7084 C.2 1 <1> 0.2745 39 O39 1.8613 -1.1211 -0.4103 O.2 1 <1> -0.3020 40 C40 1.1943 -2.2941 4.2103 C.3 1 <1> -0.0349 41 H41 -0.2563 1.5424 0.4071 H 1 <1> 0.2036 42 H42 -0.6091 2.6866 3.0884 H 1 <1> 0.0837 43 H43 0.8989 2.6514 2.1038 H 1 <1> 0.0837 44 H44 -0.2564 4.8856 2.0823 H 1 <1> 0.0613 45 H45 -0.1036 4.1521 0.4442 H 1 <1> 0.0613 46 H46 -3.6055 3.1809 0.3810 H 1 <1> 0.0613 47 H47 -2.0647 3.1434 -0.5514 H 1 <1> 0.0613 48 H48 -2.6934 1.6116 2.0285 H 1 <1> 0.0837 49 H49 -2.4930 0.9234 0.3758 H 1 <1> 0.0837 50 H50 0.5812 0.3127 2.3618 H 1 <1> 0.0838 51 H51 -1.1426 0.2473 2.8807 H 1 <1> 0.0838 52 H52 -0.3347 -0.6144 0.0764 H 1 <1> 0.0639 53 H53 -4.5249 -1.1276 1.6882 H 1 <1> 0.0782 54 H54 -3.6974 -3.7534 -1.6180 H 1 <1> 0.0782 55 H55 -5.7264 -5.8224 -3.4954 H 1 <1> 0.0493 56 H56 -4.7453 -4.3274 -3.3949 H 1 <1> 0.0493 57 H57 -4.4594 -5.6780 -2.2378 H 1 <1> 0.0493 58 H58 -9.9001 -3.2251 0.6286 H 1 <1> 0.0493 59 H59 -8.5797 -3.0959 1.8318 H 1 <1> 0.0493 60 H60 -8.8809 -1.7530 0.6695 H 1 <1> 0.0493 61 H61 -7.4481 -0.3535 3.3548 H 1 <1> 0.0493 62 H62 -5.8581 -1.1778 3.3643 H 1 <1> 0.0493 63 H63 -6.1752 0.1654 2.2067 H 1 <1> 0.0493 64 H64 -0.3737 -2.4070 2.5586 H 1 <1> 0.0357 65 H65 0.0182 -2.8849 0.8666 H 1 <1> 0.0357 66 H66 5.8193 -1.2714 5.7421 H 1 <1> 0.0744 67 H67 3.4386 -1.8926 5.4011 H 1 <1> 0.0728 68 H68 9.0559 -0.2181 5.1616 H 1 <1> 0.0492 69 H69 7.4493 0.1098 5.8821 H 1 <1> 0.0492 70 H70 7.9446 -1.5803 5.5040 H 1 <1> 0.0492 71 H71 8.1449 0.4752 0.6472 H 1 <1> 0.0492 72 H72 7.7477 0.9542 2.3267 H 1 <1> 0.0492 73 H73 8.2290 -0.7421 1.9583 H 1 <1> 0.0492 74 H74 0.1811 -2.5111 3.8412 H 1 <1> 0.0283 75 H75 1.6273 -3.2141 4.6299 H 1 <1> 0.0283 76 H76 1.1336 -1.5193 4.9887 H 1 <1> 0.0283 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 1 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 12 ar 19 16 18 1 20 18 19 1 21 15 20 1 22 20 21 1 23 14 22 1 24 22 23 1 25 8 24 1 26 24 25 1 27 25 26 2 28 26 27 1 29 27 28 ar 30 28 29 ar 31 29 30 ar 32 30 31 ar 33 31 32 ar 34 32 27 ar 35 30 33 1 36 33 34 1 37 29 35 1 38 35 36 1 39 28 37 1 40 37 38 1 41 38 25 1 42 38 39 2 43 26 40 1 44 1 41 1 45 2 42 1 46 2 43 1 47 3 44 1 48 3 45 1 49 5 46 1 50 5 47 1 51 6 48 1 52 6 49 1 53 7 50 1 54 7 51 1 55 8 52 1 56 13 53 1 57 17 54 1 58 19 55 1 59 19 56 1 60 19 57 1 61 21 58 1 62 21 59 1 63 21 60 1 64 23 61 1 65 23 62 1 66 23 63 1 67 24 64 1 68 24 65 1 69 31 66 1 70 32 67 1 71 34 68 1 72 34 69 1 73 34 70 1 74 36 71 1 75 36 72 1 76 36 73 1 77 40 74 1 78 40 75 1 79 40 76 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 32 35 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:54 2004 @MOLECULE 32 35 1 65 68 1 0 0 SMALL GASTEIGER @ATOM 1 F1 8.3190 -2.3585 -3.0940 F 1 <1> -0.2282 2 C2 7.0023 -2.2679 -2.8102 C.ar 1 <1> 0.1137 3 C3 6.5848 -1.7186 -1.5920 C.ar 1 <1> -0.0241 4 C4 5.2193 -1.6247 -1.2978 C.ar 1 <1> -0.0510 5 C5 4.2712 -2.0801 -2.2218 C.ar 1 <1> -0.0421 6 C6 4.6887 -2.6293 -3.4400 C.ar 1 <1> -0.0510 7 C7 6.0542 -2.7233 -3.7342 C.ar 1 <1> -0.0241 8 C8 2.7984 -1.9788 -1.9045 C.3 1 <1> -0.0260 9 C9 2.2509 -0.6582 -2.4439 C.3 1 <1> -0.0481 10 C10 0.7713 -0.5349 -2.0828 C.3 1 <1> -0.0453 11 C11 0.2744 0.8649 -2.4412 C.3 1 <1> -0.0142 12 C12 0.1533 0.9890 -3.9574 C.3 1 <1> -0.0576 13 C13 -1.0764 1.0971 -1.8077 C.ar 1 <1> -0.0270 14 C14 -1.1762 1.8360 -0.6228 C.ar 1 <1> -0.0175 15 C15 -2.4286 2.0513 -0.0354 C.ar 1 <1> 0.0865 16 C16 -3.5813 1.5277 -0.6329 C.ar 1 <1> 0.0501 17 C17 -3.4816 0.7888 -1.8179 C.ar 1 <1> 0.0817 18 C18 -2.2291 0.5735 -2.4052 C.ar 1 <1> -0.0178 19 O19 -4.6096 0.2764 -2.4026 O.3 1 <1> -0.3714 20 C20 -4.8600 1.8057 0.0586 C.2 1 <1> 0.0163 21 C21 -4.9358 2.8418 0.9050 C.2 1 <1> -0.0259 22 C22 -6.2218 3.1920 1.6147 C.3 1 <1> 0.0121 23 C23 -7.4434 2.4525 1.0380 C.3 1 <1> -0.0268 24 N24 -7.1173 1.0427 0.7792 N.4 1 <1> 0.2477 25 C25 -6.0563 0.9314 -0.2321 C.3 1 <1> -0.0029 26 C26 -8.3196 0.3410 0.3073 C.3 1 <1> 0.0310 27 C27 -8.0145 -1.0742 0.1182 C.1 1 <1> -0.0562 28 C28 -7.7637 -2.2374 -0.0372 C.1 1 <1> -0.1140 29 C29 -3.6697 3.6285 1.1461 C.3 1 <1> 0.0822 30 O30 -2.5226 2.7749 1.1242 O.3 1 <1> -0.3461 31 C31 -3.7540 4.3536 2.4862 C.3 1 <1> -0.0346 32 C32 -3.5262 4.7211 0.0905 C.3 1 <1> -0.0346 33 H33 7.3189 -1.3660 -0.8765 H 1 <1> 0.0672 34 H34 4.8961 -1.1994 -0.3546 H 1 <1> 0.0649 35 H35 3.9546 -2.9818 -4.1555 H 1 <1> 0.0649 36 H36 6.3774 -3.1487 -4.6774 H 1 <1> 0.0672 37 H37 2.2564 -2.8096 -2.3799 H 1 <1> 0.0317 38 H38 2.6486 -2.0078 -0.8152 H 1 <1> 0.0317 39 H39 2.7983 0.1837 -1.9950 H 1 <1> 0.0269 40 H40 2.3536 -0.6312 -3.5387 H 1 <1> 0.0269 41 H41 0.1865 -1.2757 -2.6477 H 1 <1> 0.0272 42 H42 0.6363 -0.6949 -1.0029 H 1 <1> 0.0272 43 H43 0.9776 1.6198 -2.0597 H 1 <1> 0.0356 44 H44 -0.2047 1.9988 -4.2066 H 1 <1> 0.0236 45 H45 1.1358 0.8314 -4.4263 H 1 <1> 0.0236 46 H46 -0.5668 0.2497 -4.3379 H 1 <1> 0.0236 47 H47 -0.2837 2.2415 -0.1601 H 1 <1> 0.0716 48 H48 -2.1519 0.0013 -3.3227 H 1 <1> 0.0716 49 H49 -5.3651 0.5142 -1.8781 H 1 <1> 0.1955 50 H50 -6.1298 2.9208 2.6767 H 1 <1> 0.0363 51 H51 -6.4011 4.2729 1.5178 H 1 <1> 0.0363 52 H52 -8.2734 2.4944 1.7586 H 1 <1> 0.0818 53 H53 -7.7452 2.9228 0.0906 H 1 <1> 0.0818 54 H54 -6.8094 0.6086 1.6352 H 1 <1> 0.2047 55 H55 -5.7110 -0.1122 -0.2721 H 1 <1> 0.0870 56 H56 -6.4637 1.2294 -1.2094 H 1 <1> 0.0870 57 H57 -9.1232 0.4354 1.0524 H 1 <1> 0.0959 58 H58 -8.6468 0.7660 -0.6530 H 1 <1> 0.0959 59 H59 -7.5430 -3.2610 -0.1739 H 1 <1> 0.1230 60 H60 -2.8251 4.9208 2.6456 H 1 <1> 0.0258 61 H61 -4.6038 5.0520 2.4820 H 1 <1> 0.0258 62 H62 -3.8723 3.6239 3.3007 H 1 <1> 0.0258 63 H63 -2.6002 5.2835 0.2808 H 1 <1> 0.0258 64 H64 -3.4718 4.2700 -0.9112 H 1 <1> 0.0258 65 H65 -4.3816 5.4104 0.1454 H 1 <1> 0.0258 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 11 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 13 ar 20 17 19 1 21 16 20 1 22 20 21 2 23 21 22 1 24 22 23 1 25 23 24 1 26 24 25 1 27 25 20 1 28 24 26 1 29 26 27 1 30 27 28 3 31 21 29 1 32 29 30 1 33 30 15 1 34 29 31 1 35 29 32 1 36 3 33 1 37 4 34 1 38 6 35 1 39 7 36 1 40 8 37 1 41 8 38 1 42 9 39 1 43 9 40 1 44 10 41 1 45 10 42 1 46 11 43 1 47 12 44 1 48 12 45 1 49 12 46 1 50 14 47 1 51 18 48 1 52 19 49 1 53 22 50 1 54 22 51 1 55 23 52 1 56 23 53 1 57 24 54 1 58 25 55 1 59 25 56 1 60 26 57 1 61 26 58 1 62 28 59 1 63 31 60 1 64 31 61 1 65 31 62 1 66 32 63 1 67 32 64 1 68 32 65 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 37 41 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:54 2004 @MOLECULE 37 41 1 86 90 1 0 0 SMALL GASTEIGER @ATOM 1 N1 8.0034 2.7576 1.6081 N.pl3 1 <1> -0.3124 2 C2 7.8476 2.8191 0.1477 C.3 1 <1> 0.0231 3 C3 6.8999 1.7449 -0.4175 C.3 1 <1> -0.0273 4 C4 6.1070 0.9690 0.6507 C.3 1 <1> -0.0101 5 C5 7.3421 0.3066 1.2891 C.3 1 <1> -0.0273 6 C6 8.3839 1.3445 1.7463 C.3 1 <1> 0.0231 7 C7 5.8355 1.8324 1.8594 C.2 1 <1> 0.0003 8 C8 6.8082 2.6668 2.2507 C.2 1 <1> 0.1207 9 C9 6.6035 3.5395 3.4284 C.2 1 <1> 0.2823 10 O10 5.3944 3.4803 4.1177 O.3 1 <1> -0.2790 11 C11 4.3828 2.6131 3.7115 C.ar 1 <1> 0.0931 12 C12 4.5554 1.7790 2.6003 C.ar 1 <1> 0.0442 13 C13 3.5269 0.9142 2.2077 C.ar 1 <1> 0.0838 14 C14 2.3257 0.8835 2.9262 C.ar 1 <1> -0.0186 15 C15 2.1531 1.7175 4.0373 C.ar 1 <1> -0.0278 16 C16 3.1817 2.5823 4.4299 C.ar 1 <1> -0.0190 17 C17 0.8575 1.6843 4.8122 C.3 1 <1> -0.0119 18 C18 -0.2223 2.4321 4.0315 C.3 1 <1> -0.0365 19 C19 -1.4224 2.6901 4.9414 C.3 1 <1> -0.0499 20 C20 -2.5315 3.3710 4.1409 C.3 1 <1> -0.0528 21 C21 -3.8102 3.4134 4.9764 C.3 1 <1> -0.0533 22 C22 -4.9314 4.0538 4.1594 C.3 1 <1> -0.0559 23 C23 -6.1963 4.1369 5.0091 C.3 1 <1> -0.0653 24 C24 0.3369 3.7632 3.5374 C.3 1 <1> -0.0618 25 C25 0.4250 0.2355 5.0183 C.3 1 <1> -0.0574 26 O26 3.6958 0.0981 1.1204 O.3 1 <1> -0.3567 27 C27 2.6142 -0.7618 0.7519 C.3 1 <1> 0.0437 28 C28 3.0056 -1.5720 -0.4830 C.3 1 <1> -0.0271 29 C29 1.8341 -2.4585 -0.9030 C.3 1 <1> -0.0107 30 C30 2.2406 -3.3016 -2.1107 C.3 1 <1> -0.0318 31 N31 1.0476 -3.6259 -2.9059 N.4 1 <1> 0.2352 32 C32 0.2090 -4.5790 -2.1648 C.3 1 <1> -0.0319 33 C33 -1.0699 -4.9175 -2.9514 C.3 1 <1> -0.0123 34 C34 -0.7401 -5.4270 -4.3668 C.3 1 <1> -0.0434 35 C35 0.2356 -4.4802 -5.0903 C.3 1 <1> -0.0123 36 C36 1.4595 -4.1588 -4.2125 C.3 1 <1> -0.0319 37 O37 7.4838 4.3021 3.7915 O.2 1 <1> -0.3058 38 H38 7.4405 3.8042 -0.1240 H 1 <1> 0.0504 39 H39 8.8332 2.6786 -0.3200 H 1 <1> 0.0504 40 H40 6.1727 2.2337 -1.0824 H 1 <1> 0.0289 41 H41 7.4959 1.0153 -0.9853 H 1 <1> 0.0289 42 H42 5.2624 0.3601 0.2960 H 1 <1> 0.0348 43 H43 7.0267 -0.2745 2.1681 H 1 <1> 0.0289 44 H44 7.8179 -0.3568 0.5520 H 1 <1> 0.0289 45 H45 8.5961 1.1690 2.8112 H 1 <1> 0.0504 46 H46 9.2976 1.1957 1.1523 H 1 <1> 0.0504 47 H47 1.5293 0.2139 2.6222 H 1 <1> 0.0711 48 H48 3.0480 3.2281 5.2902 H 1 <1> 0.0710 49 H49 0.9992 2.1538 5.7968 H 1 <1> 0.0358 50 H50 -0.5346 1.8358 3.1616 H 1 <1> 0.0304 51 H51 -1.8026 1.7366 5.3366 H 1 <1> 0.0268 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H 1 <1> 0.0814 75 H75 2.7078 -4.2379 -1.7717 H 1 <1> 0.0814 76 H76 0.5174 -2.7847 -3.0707 H 1 <1> 0.2033 77 H77 0.7721 -5.5090 -1.9976 H 1 <1> 0.0814 78 H78 -0.0814 -4.1378 -1.2000 H 1 <1> 0.0814 79 H79 -1.6271 -5.7034 -2.4205 H 1 <1> 0.0317 80 H80 -1.6910 -4.0144 -3.0434 H 1 <1> 0.0317 81 H81 -0.2728 -6.4203 -4.2971 H 1 <1> 0.0269 82 H82 -1.6662 -5.4888 -4.9571 H 1 <1> 0.0269 83 H83 0.5881 -4.9579 -6.0163 H 1 <1> 0.0317 84 H84 -0.2793 -3.5375 -5.3271 H 1 <1> 0.0317 85 H85 2.0420 -5.0770 -4.0466 H 1 <1> 0.0814 86 H86 2.0828 -3.4050 -4.7157 H 1 <1> 0.0814 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 4 7 1 8 7 8 2 9 8 1 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 ar 14 12 7 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 11 ar 20 15 17 1 21 17 18 1 22 18 19 1 23 19 20 1 24 20 21 1 25 21 22 1 26 22 23 1 27 18 24 1 28 17 25 1 29 13 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 31 1 35 31 32 1 36 32 33 1 37 33 34 1 38 34 35 1 39 35 36 1 40 36 31 1 41 9 37 2 42 2 38 1 43 2 39 1 44 3 40 1 45 3 41 1 46 4 42 1 47 5 43 1 48 5 44 1 49 6 45 1 50 6 46 1 51 14 47 1 52 16 48 1 53 17 49 1 54 18 50 1 55 19 51 1 56 19 52 1 57 20 53 1 58 20 54 1 59 21 55 1 60 21 56 1 61 22 57 1 62 22 58 1 63 23 59 1 64 23 60 1 65 23 61 1 66 24 62 1 67 24 63 1 68 24 64 1 69 25 65 1 70 25 66 1 71 25 67 1 72 27 68 1 73 27 69 1 74 28 70 1 75 28 71 1 76 29 72 1 77 29 73 1 78 30 74 1 79 30 75 1 80 31 76 1 81 32 77 1 82 32 78 1 83 33 79 1 84 33 80 1 85 34 81 1 86 34 82 1 87 35 83 1 88 35 84 1 89 36 85 1 90 36 86 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 23 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:54 2004 @MOLECULE 22 23 1 37 38 1 0 0 SMALL GASTEIGER @ATOM 1 C1 -3.0260 1.2819 -1.3844 C.3 1 <1> -0.0342 2 C2 -1.6579 0.9259 -0.3699 C.ar 1 <1> -0.0108 3 C3 -0.4214 1.5311 -0.6245 C.ar 1 <1> -0.0224 4 C4 0.6794 1.2447 0.1918 C.ar 1 <1> 0.0423 5 C5 0.5436 0.3531 1.2626 C.ar 1 <1> -0.0362 6 C6 -0.6929 -0.2521 1.5172 C.ar 1 <1> -0.0246 7 C7 -1.7936 0.0343 0.7009 C.ar 1 <1> 0.0744 8 O8 -3.0037 -0.5579 0.9500 O.3 1 <1> -0.3543 9 C9 -3.2479 -1.8491 0.3861 C.3 1 <1> 0.0790 10 C10 -4.6351 -2.3096 0.7651 C.2 1 <1> 0.0662 11 O11 -5.3610 -1.5822 1.4226 O.co2 1 <1> -0.5444 12 O12 -5.0624 -3.4993 0.3850 O.co2 1 <1> -0.5444 13 C13 1.9866 1.8844 -0.0773 C.2 1 <1> 0.1808 14 O14 2.1951 3.0379 0.2955 O.2 1 <1> -0.3366 15 C15 3.0428 1.1363 -0.7951 C.ar 1 <1> 0.0392 16 C16 3.7921 0.1638 -0.1222 C.ar 1 <1> -0.0365 17 C17 4.7912 -0.5438 -0.8011 C.ar 1 <1> -0.0252 18 C18 5.0410 -0.2790 -2.1529 C.ar 1 <1> 0.0673 19 C19 4.2917 0.6935 -2.8258 C.ar 1 <1> -0.0252 20 C20 3.2926 1.4012 -2.1469 C.ar 1 <1> -0.0365 21 O21 6.0187 -0.9715 -2.8173 O.3 1 <1> -0.3740 22 C22 -0.2527 2.6392 -1.9554 C.3 1 <1> -0.0354 23 H23 -2.7190 1.9972 -2.1617 H 1 <1> 0.0285 24 H24 -3.3849 0.3609 -1.8669 H 1 <1> 0.0285 25 H25 -3.8318 1.7294 -0.7841 H 1 <1> 0.0285 26 H26 1.3959 0.1313 1.8946 H 1 <1> 0.0679 27 H27 -0.7980 -0.9424 2.3463 H 1 <1> 0.0691 28 H28 -3.1773 -1.7967 -0.7103 H 1 <1> 0.0571 29 H29 -2.5146 -2.5708 0.7751 H 1 <1> 0.0571 30 H30 3.5986 -0.0413 0.9245 H 1 <1> 0.0679 31 H31 5.3714 -1.2968 -0.2801 H 1 <1> 0.0691 32 H32 4.4851 0.8985 -3.8725 H 1 <1> 0.0691 33 H33 2.7125 2.1542 -2.6679 H 1 <1> 0.0679 34 H34 6.4245 -1.5862 -2.2173 H 1 <1> 0.1947 35 H35 -1.2205 2.7305 -2.4702 H 1 <1> 0.0285 36 H36 0.0498 3.6291 -1.5833 H 1 <1> 0.0285 37 H37 0.4967 2.2606 -2.6660 H 1 <1> 0.0285 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 10 12 1 13 4 13 1 14 13 14 2 15 13 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 20 15 ar 22 18 21 1 23 3 22 1 24 1 23 1 25 1 24 1 26 1 25 1 27 5 26 1 28 6 27 1 29 9 28 1 30 9 29 1 31 16 30 1 32 17 31 1 33 19 32 1 34 20 33 1 35 21 34 1 36 22 35 1 37 22 36 1 38 22 37 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 21 22 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:54 2004 @MOLECULE 21 22 1 40 41 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -4.8233 -0.6317 -0.2359 N.am 1 <1> -0.1561 2 O2 -4.9642 -0.4282 1.1014 O.3 1 <1> -0.2937 3 C3 -3.9146 0.2196 -1.0171 C.3 1 <1> 0.0999 4 C4 -4.3331 1.6797 -0.8700 C.3 1 <1> -0.0323 5 C5 -2.5028 0.0471 -0.5100 C.ar 1 <1> -0.0103 6 C6 -1.5845 -0.7153 -1.2418 C.ar 1 <1> -0.0469 7 C7 -0.2755 -0.8753 -0.7716 C.ar 1 <1> -0.0278 8 C8 0.1151 -0.2729 0.4303 C.ar 1 <1> 0.0690 9 C9 -0.8032 0.4895 1.1620 C.ar 1 <1> -0.0278 10 C10 -2.1122 0.6495 0.6918 C.ar 1 <1> -0.0469 11 O11 1.3960 -0.4294 0.8903 O.3 1 <1> -0.3553 12 C12 2.3674 0.5521 0.5189 C.3 1 <1> 0.0679 13 C13 3.7118 0.1716 1.0915 C.ar 1 <1> -0.0247 14 C14 4.0676 0.5892 2.3795 C.ar 1 <1> -0.0567 15 C15 5.3141 0.2364 2.9105 C.ar 1 <1> -0.0614 16 C16 6.2047 -0.5340 2.1534 C.ar 1 <1> -0.0617 17 C17 5.8489 -0.9517 0.8654 C.ar 1 <1> -0.0614 18 C18 4.6025 -0.5989 0.3345 C.ar 1 <1> -0.0567 19 C19 -5.5078 -1.6008 -0.8368 C.2 1 <1> 0.2321 20 O20 -5.3979 -1.7702 -2.0501 O.2 1 <1> -0.3271 21 C21 -6.4199 -2.4933 -0.0295 C.3 1 <1> 0.0220 22 H22 -4.4087 0.2963 1.3642 H 1 <1> 0.2137 23 H23 -3.9473 -0.0733 -2.0768 H 1 <1> 0.0668 24 H24 -3.6485 2.3094 -1.4572 H 1 <1> 0.0259 25 H25 -5.3574 1.8161 -1.2470 H 1 <1> 0.0259 26 H26 -4.2792 1.9808 0.1866 H 1 <1> 0.0259 27 H27 -1.8870 -1.1817 -2.1724 H 1 <1> 0.0660 28 H28 0.4356 -1.4656 -1.3382 H 1 <1> 0.0678 29 H29 -0.5007 0.9559 2.0926 H 1 <1> 0.0678 30 H30 -2.8232 1.2398 1.2583 H 1 <1> 0.0660 31 H31 2.4482 0.6009 -0.5770 H 1 <1> 0.0576 32 H32 2.0759 1.5349 0.9176 H 1 <1> 0.0576 33 H33 3.3780 1.1857 2.9657 H 1 <1> 0.0621 34 H34 5.5896 0.5598 3.9078 H 1 <1> 0.0618 35 H35 7.1698 -0.8071 2.5645 H 1 <1> 0.0618 36 H36 6.5385 -1.5483 0.2792 H 1 <1> 0.0618 37 H37 4.3270 -0.9223 -0.6628 H 1 <1> 0.0621 38 H38 -6.8916 -3.2252 -0.7017 H 1 <1> 0.0351 39 H39 -5.8389 -3.0310 0.7342 H 1 <1> 0.0351 40 H40 -7.2046 -1.8910 0.4514 H 1 <1> 0.0351 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 3 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 5 ar 11 8 11 1 12 11 12 1 13 12 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 13 ar 20 1 19 1 21 19 20 2 22 19 21 1 23 2 22 1 24 3 23 1 25 4 24 1 26 4 25 1 27 4 26 1 28 6 27 1 29 7 28 1 30 9 29 1 31 10 30 1 32 12 31 1 33 12 32 1 34 14 33 1 35 15 34 1 36 16 35 1 37 17 36 1 38 18 37 1 39 21 38 1 40 21 39 1 41 21 40 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 21 22 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:54 2004 @MOLECULE 21 22 1 34 35 1 0 0 SMALL GASTEIGER @ATOM 1 F1 7.0927 -1.1234 -2.2456 F 1 <1> -0.2248 2 C2 6.0473 -0.2767 -2.1335 C.ar 1 <1> 0.1201 3 C3 4.9317 -0.4280 -2.9657 C.ar 1 <1> -0.0164 4 C4 3.8475 0.4501 -2.8495 C.ar 1 <1> -0.0227 5 C5 3.8789 1.4795 -1.9012 C.ar 1 <1> 0.0769 6 C6 4.9945 1.6308 -1.0691 C.ar 1 <1> -0.0227 7 C7 6.0787 0.7527 -1.1852 C.ar 1 <1> -0.0164 8 O8 2.8180 2.3388 -1.7876 O.3 1 <1> -0.3019 9 C9 1.8287 2.0245 -0.8934 C.2 1 <1> 0.1737 10 O10 0.7410 1.1928 -1.1491 O.3 1 <1> -0.2894 11 C11 -0.0377 1.1216 0.0037 C.2 1 <1> 0.1289 12 C12 0.5280 1.8757 0.9561 C.2 1 <1> -0.0099 13 C13 1.7508 2.4675 0.3689 C.2 1 <1> 0.0046 14 C14 -1.2608 0.3564 0.1495 C.1 1 <1> -0.0334 15 C15 -2.2729 -0.2768 0.2700 C.1 1 <1> -0.0658 16 C16 -3.5044 -1.0473 0.4168 C.3 1 <1> 0.0946 17 N17 -4.6530 -0.2123 0.0368 N.am 1 <1> -0.2799 18 C18 -5.5869 0.0830 0.9365 C.2 1 <1> 0.2701 19 O19 -5.4960 -0.3621 2.1010 O.2 1 <1> -0.3321 20 N20 -6.6177 0.8520 0.5971 N.am 1 <1> -0.3068 21 C21 -3.4469 -2.2752 -0.4875 C.3 1 <1> -0.0317 22 H22 4.9074 -1.2250 -3.7000 H 1 <1> 0.0704 23 H23 2.9837 0.3329 -3.4938 H 1 <1> 0.0699 24 H24 5.0189 2.4279 -0.3349 H 1 <1> 0.0699 25 H25 6.9425 0.8699 -0.5408 H 1 <1> 0.0704 26 H26 0.1582 2.0247 1.9695 H 1 <1> 0.0698 27 H27 2.4525 3.1349 0.8670 H 1 <1> 0.0739 28 H28 -3.6140 -1.3813 1.4591 H 1 <1> 0.0678 29 H29 -4.7322 0.1337 -0.8981 H 1 <1> 0.1747 30 H30 -7.3199 1.0741 1.2735 H 1 <1> 0.1699 31 H31 -6.6905 1.2081 -0.3345 H 1 <1> 0.1699 32 H32 -2.5853 -2.8941 -0.1967 H 1 <1> 0.0261 33 H33 -4.3672 -2.8671 -0.3753 H 1 <1> 0.0261 34 H34 -3.3267 -1.9639 -1.5356 H 1 <1> 0.0261 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 2 13 12 13 1 14 13 9 2 15 11 14 1 16 14 15 3 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 2 21 18 20 1 22 16 21 1 23 3 22 1 24 4 23 1 25 6 24 1 26 7 25 1 27 12 26 1 28 13 27 1 29 16 28 1 30 17 29 1 31 20 30 1 32 20 31 1 33 21 32 1 34 21 33 1 35 21 34 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 32 35 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:54 2004 @MOLECULE 32 35 1 54 57 1 0 0 SMALL GASTEIGER @ATOM 1 N1 4.1981 1.9631 -0.1718 N.pl3 1 <1> -0.1827 2 N2 4.0636 2.9281 0.9022 N.2 1 <1> -0.0797 3 N3 3.8367 4.0523 0.4049 N.2 1 <1> -0.0763 4 N4 3.8031 3.9202 -1.0387 N.2 1 <1> -0.1394 5 C5 4.0247 2.6523 -1.3314 C.2 1 <1> 0.1884 6 C6 4.0761 2.0767 -2.6939 C.ar 1 <1> 0.0360 7 C7 2.9016 1.6251 -3.3077 C.ar 1 <1> -0.0055 8 C8 2.9501 1.0806 -4.5966 C.ar 1 <1> -0.0531 9 C9 4.1731 0.9877 -5.2717 C.ar 1 <1> -0.0610 10 C10 5.3476 1.4393 -4.6578 C.ar 1 <1> -0.0608 11 C11 5.2990 1.9838 -3.3690 C.ar 1 <1> -0.0488 12 C12 1.6087 1.7233 -2.5940 C.ar 1 <1> -0.0169 13 C13 1.1938 0.6853 -1.7512 C.ar 1 <1> -0.0535 14 C14 -0.0292 0.7782 -1.0761 C.ar 1 <1> -0.0559 15 C15 -0.8372 1.9091 -1.2439 C.ar 1 <1> -0.0255 16 C16 -0.4223 2.9471 -2.0867 C.ar 1 <1> -0.0559 17 C17 0.8007 2.8542 -2.7618 C.ar 1 <1> -0.0535 18 C18 -2.1563 2.0092 -0.5158 C.3 1 <1> 0.0535 19 N19 -3.2520 1.6819 -1.4395 N.pl3 1 <1> -0.2918 20 C20 -3.1041 0.2947 -1.9030 C.3 1 <1> 0.0287 21 C21 -3.7446 -0.6521 -0.8890 C.3 1 <1> -0.0332 22 C22 -3.3449 -2.0910 -1.2126 C.3 1 <1> -0.0541 23 C23 -4.0242 -3.0408 -0.2301 C.3 1 <1> -0.0652 24 C24 -4.4910 1.8265 -0.7716 C.ar 1 <1> 0.1332 25 N25 -4.5632 1.6767 0.5581 N.ar 1 <1> -0.2489 26 C26 -5.7265 1.8094 1.2097 C.ar 1 <1> 0.0810 27 N27 -6.8536 2.0971 0.5445 N.ar 1 <1> -0.2758 28 C28 -6.8515 2.2598 -0.7856 C.ar 1 <1> 0.0240 29 C29 -5.6515 2.1273 -1.4947 C.ar 1 <1> 0.0588 30 C30 -5.6111 2.3001 -2.9640 C.2 1 <1> 0.0843 31 O31 -4.6886 2.9080 -3.4816 O.co2 1 <1> -0.5384 32 O32 -6.5731 1.7964 -3.7145 O.co2 1 <1> -0.5384 33 H33 4.3875 0.9552 -0.0755 H 1 <1> 0.2318 34 H34 2.0407 0.7309 -5.0718 H 1 <1> 0.0625 35 H35 4.2107 0.5661 -6.2697 H 1 <1> 0.0619 36 H36 6.2946 1.3673 -5.1804 H 1 <1> 0.0619 37 H37 6.2083 2.3335 -2.8938 H 1 <1> 0.0627 38 H38 1.8195 -0.1903 -1.6213 H 1 <1> 0.0625 39 H39 -0.3505 -0.0255 -0.4235 H 1 <1> 0.0622 40 H40 -1.0480 3.8227 -2.2166 H 1 <1> 0.0622 41 H41 1.1220 3.6579 -3.4144 H 1 <1> 0.0625 42 H42 -2.1740 1.2984 0.3235 H 1 <1> 0.0567 43 H43 -2.2995 3.0339 -0.1425 H 1 <1> 0.0567 44 H44 -3.6068 0.1700 -2.8734 H 1 <1> 0.0517 45 H45 -2.0371 0.0451 -1.9986 H 1 <1> 0.0517 46 H46 -3.3955 -0.4050 0.1244 H 1 <1> 0.0284 47 H47 -4.8401 -0.5670 -0.9394 H 1 <1> 0.0284 48 H48 -3.6648 -2.3464 -2.2336 H 1 <1> 0.0263 49 H49 -2.2546 -2.2047 -1.1217 H 1 <1> 0.0263 50 H50 -3.7314 -4.0736 -0.4699 H 1 <1> 0.0230 51 H51 -3.7069 -2.8079 0.7970 H 1 <1> 0.0230 52 H52 -5.1171 -2.9495 -0.3149 H 1 <1> 0.0230 53 H53 -5.7561 1.6827 2.2859 H 1 <1> 0.1142 54 H54 -7.7720 2.4923 -1.3087 H 1 <1> 0.0872 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 6 ar 13 7 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 12 ar 20 15 18 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 19 24 1 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 29 24 ar 33 29 30 1 34 30 31 1 35 30 32 1 36 1 33 1 37 8 34 1 38 9 35 1 39 10 36 1 40 11 37 1 41 13 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 18 42 1 46 18 43 1 47 20 44 1 48 20 45 1 49 21 46 1 50 21 47 1 51 22 48 1 52 22 49 1 53 23 50 1 54 23 51 1 55 23 52 1 56 26 53 1 57 28 54 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 14 15 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:54 2004 @MOLECULE 14 15 1 28 29 1 0 0 SMALL GASTEIGER @ATOM 1 N1 2.0082 -0.4166 -1.1866 N.4 1 <1> 0.5092 2 C2 1.5587 0.4569 -0.0597 C.3 1 <1> 0.0732 3 C3 1.5807 1.9032 -0.5883 C.3 1 <1> -0.0242 4 C4 2.4321 1.8325 -1.8696 C.3 1 <1> -0.0339 5 C5 3.0175 0.4090 -1.9179 C.3 1 <1> 0.0088 6 C6 0.1562 0.0814 0.3554 C.2 1 <1> 0.1088 7 O7 -0.2073 -0.4733 1.5804 O.3 1 <1> -0.2379 8 N8 -1.5929 -0.6727 1.5713 N.2 1 <1> -0.1623 9 C9 -2.0825 -0.2705 0.4133 C.2 1 <1> 0.0677 10 C10 -0.9455 0.2264 -0.3933 C.2 1 <1> 0.0095 11 C11 -3.5317 -0.3099 -0.0093 C.3 1 <1> -0.0137 12 O12 0.9792 -0.7710 -1.9853 O.3 1 <1> -0.2453 13 C13 2.5960 -1.6992 -0.6921 C.3 1 <1> -0.0028 14 H14 2.2417 0.3587 0.7815 H 1 <1> 0.0607 15 H15 0.5652 2.2515 -0.8277 H 1 <1> 0.0292 16 H16 2.0483 2.5825 0.1396 H 1 <1> 0.0292 17 H17 1.8090 2.0076 -2.7590 H 1 <1> 0.0284 18 H18 3.2489 2.5683 -1.8332 H 1 <1> 0.0284 19 H19 3.1200 0.0560 -2.9546 H 1 <1> 0.0479 20 H20 3.9908 0.3616 -1.4077 H 1 <1> 0.0479 21 H21 -0.9948 0.6324 -1.4026 H 1 <1> 0.0767 22 H22 -3.6186 0.0945 -1.0286 H 1 <1> 0.0320 23 H23 -3.8960 -1.3478 -0.0035 H 1 <1> 0.0320 24 H24 -4.1381 0.3043 0.6726 H 1 <1> 0.0320 25 H25 0.3635 -1.2922 -1.4835 H 1 <1> 0.3655 26 H26 1.8180 -2.2692 -0.1631 H 1 <1> 0.0443 27 H27 2.9624 -2.2956 -1.5406 H 1 <1> 0.0443 28 H28 3.4219 -1.4897 0.0035 H 1 <1> 0.0443 @BOND 1 1 2 1 2 2 14 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 1 1 7 2 6 1 8 6 7 1 9 7 8 1 10 8 9 2 11 9 10 1 12 10 6 2 13 9 11 1 14 1 12 1 15 1 13 1 16 3 15 1 17 3 16 1 18 4 17 1 19 4 18 1 20 5 19 1 21 5 20 1 22 10 21 1 23 11 22 1 24 11 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 13 27 1 29 13 28 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 14 15 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:54 2004 @MOLECULE 14 15 1 28 29 1 0 0 SMALL GASTEIGER @ATOM 1 N1 2.0082 -0.4166 -1.1866 N.4 1 <1> 0.5092 2 C2 1.5587 0.4569 -0.0597 C.3 1 <1> 0.0732 3 C3 1.5807 1.9032 -0.5883 C.3 1 <1> -0.0242 4 C4 2.4321 1.8325 -1.8696 C.3 1 <1> -0.0339 5 C5 3.0175 0.4090 -1.9179 C.3 1 <1> 0.0088 6 C6 0.1562 0.0814 0.3554 C.2 1 <1> 0.1088 7 O7 -0.2073 -0.4733 1.5804 O.3 1 <1> -0.2379 8 N8 -1.5929 -0.6727 1.5713 N.2 1 <1> -0.1623 9 C9 -2.0825 -0.2705 0.4133 C.2 1 <1> 0.0677 10 C10 -0.9455 0.2264 -0.3933 C.2 1 <1> 0.0095 11 C11 -3.5317 -0.3099 -0.0093 C.3 1 <1> -0.0137 12 O12 0.9792 -0.7710 -1.9853 O.3 1 <1> -0.2453 13 C13 2.5960 -1.6992 -0.6921 C.3 1 <1> -0.0028 14 H14 2.2417 0.3587 0.7815 H 1 <1> 0.0607 15 H15 0.5652 2.2515 -0.8277 H 1 <1> 0.0292 16 H16 2.0483 2.5825 0.1396 H 1 <1> 0.0292 17 H17 1.8090 2.0076 -2.7590 H 1 <1> 0.0284 18 H18 3.2489 2.5683 -1.8332 H 1 <1> 0.0284 19 H19 3.1200 0.0560 -2.9546 H 1 <1> 0.0479 20 H20 3.9908 0.3616 -1.4077 H 1 <1> 0.0479 21 H21 -0.9948 0.6324 -1.4026 H 1 <1> 0.0767 22 H22 -3.6186 0.0945 -1.0286 H 1 <1> 0.0320 23 H23 -3.8960 -1.3478 -0.0035 H 1 <1> 0.0320 24 H24 -4.1381 0.3043 0.6726 H 1 <1> 0.0320 25 H25 0.3635 -1.2922 -1.4835 H 1 <1> 0.3655 26 H26 1.8180 -2.2692 -0.1631 H 1 <1> 0.0443 27 H27 2.9624 -2.2956 -1.5406 H 1 <1> 0.0443 28 H28 3.4219 -1.4897 0.0035 H 1 <1> 0.0443 @BOND 1 1 2 1 2 2 14 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 1 1 7 2 6 1 8 6 7 1 9 7 8 1 10 8 9 2 11 9 10 1 12 10 6 2 13 9 11 1 14 1 12 1 15 1 13 1 16 3 15 1 17 3 16 1 18 4 17 1 19 4 18 1 20 5 19 1 21 5 20 1 22 10 21 1 23 11 22 1 24 11 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 13 27 1 29 13 28 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 14 15 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:54 2004 @MOLECULE 14 15 1 25 26 1 0 0 SMALL GASTEIGER @ATOM 1 N1 2.3474 0.0177 -0.0118 N.am 1 <1> -0.2779 2 C2 1.0884 0.7760 -0.0393 C.3 1 <1> 0.0940 3 C3 1.0489 1.5124 -1.3912 C.3 1 <1> -0.0130 4 C4 2.5272 1.4769 -1.8212 C.3 1 <1> 0.0280 5 C5 3.1658 0.3880 -0.9926 C.2 1 <1> 0.1962 6 O6 4.2818 -0.0878 -1.1954 O.2 1 <1> -0.3383 7 C7 -0.0846 -0.1690 0.0670 C.2 1 <1> 0.1123 8 O8 -0.3071 -1.2818 -0.7409 O.3 1 <1> -0.2377 9 N9 -1.4966 -1.8898 -0.3224 N.2 1 <1> -0.1623 10 C10 -2.0012 -1.2079 0.6889 C.2 1 <1> 0.0677 11 C11 -1.0845 -0.0766 0.9542 C.2 1 <1> 0.0097 12 C12 -3.2754 -1.5230 1.4355 C.3 1 <1> -0.0137 13 C13 2.6631 -1.0222 0.9780 C.3 1 <1> 0.0186 14 H14 1.0708 1.4959 0.7762 H 1 <1> 0.0644 15 H15 0.4187 0.9843 -2.1218 H 1 <1> 0.0299 16 H16 0.7019 2.5500 -1.2773 H 1 <1> 0.0299 17 H17 2.6166 1.2335 -2.8902 H 1 <1> 0.0375 18 H18 3.0169 2.4397 -1.6136 H 1 <1> 0.0375 19 H19 -1.2005 0.6854 1.7235 H 1 <1> 0.0767 20 H20 -3.4243 -0.7700 2.2234 H 1 <1> 0.0320 21 H21 -4.1315 -1.4935 0.7455 H 1 <1> 0.0320 22 H22 -3.2020 -2.5175 1.8998 H 1 <1> 0.0320 23 H23 3.6649 -1.4247 0.7675 H 1 <1> 0.0481 24 H24 2.6556 -0.5914 1.9901 H 1 <1> 0.0481 25 H25 1.9283 -1.8381 0.9123 H 1 <1> 0.0481 @BOND 1 1 2 1 2 2 14 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 1 1 7 5 6 2 8 2 7 1 9 7 8 1 10 8 9 1 11 9 10 2 12 10 11 1 13 11 7 2 14 10 12 1 15 1 13 1 16 3 15 1 17 3 16 1 18 4 17 1 19 4 18 1 20 11 19 1 21 12 20 1 22 12 21 1 23 12 22 1 24 13 23 1 25 13 24 1 26 13 25 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 30 33 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:54 2004 @MOLECULE 30 33 1 54 57 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -1.5691 2.5703 -2.4116 N.pl3 1 <1> -0.2859 2 C2 -2.3976 1.6444 -1.7344 C.ar 1 <1> 0.0865 3 C3 -3.7777 1.4110 -1.7639 C.ar 1 <1> 0.0407 4 N4 -4.3212 0.4489 -1.0060 N.ar 1 <1> -0.2736 5 C5 -3.5784 -0.3207 -0.1987 C.ar 1 <1> 0.1393 6 C6 -2.1921 -0.1420 -0.1198 C.ar 1 <1> 0.0280 7 C7 -1.5961 0.8558 -0.9003 C.ar 1 <1> 0.0259 8 C8 -0.2014 1.3200 -1.0725 C.ar 1 <1> 0.0126 9 C9 -0.2300 2.3662 -2.0024 C.ar 1 <1> 0.0620 10 C10 0.9580 3.0099 -2.3686 C.ar 1 <1> -0.0339 11 C11 2.1747 2.6075 -1.8050 C.ar 1 <1> -0.0357 12 C12 2.2034 1.5613 -0.8751 C.ar 1 <1> 0.0595 13 C13 1.0153 0.9176 -0.5088 C.ar 1 <1> -0.0279 14 O14 3.3940 1.1675 -0.3235 O.3 1 <1> -0.3598 15 C15 4.1590 0.1767 -1.0148 C.3 1 <1> 0.0667 16 C16 5.4039 -0.1418 -0.2218 C.ar 1 <1> -0.0248 17 C17 6.5682 0.6116 -0.4139 C.ar 1 <1> -0.0567 18 C18 7.7223 0.3162 0.3214 C.ar 1 <1> -0.0614 19 C19 7.7123 -0.7326 1.2487 C.ar 1 <1> -0.0617 20 C20 6.5480 -1.4860 1.4408 C.ar 1 <1> -0.0614 21 C21 5.3938 -1.1906 0.7055 C.ar 1 <1> -0.0567 22 C22 -1.3554 -1.0094 0.7899 C.3 1 <1> 0.0779 23 O23 -1.4020 -0.4882 2.1208 O.3 1 <1> -0.3778 24 C24 -0.5968 -1.2511 3.0233 C.3 1 <1> 0.0369 25 C25 -4.2298 -1.3695 0.6174 C.2 1 <1> 0.3023 26 O26 -3.7048 -2.4644 0.7355 O.2 1 <1> -0.2924 27 O27 -5.4049 -1.1147 1.2311 O.3 1 <1> -0.2981 28 C28 -6.0696 -2.1987 1.8854 C.3 1 <1> 0.0614 29 C29 -7.1080 -1.6462 2.8576 C.3 1 <1> -0.0399 30 C30 -6.7622 -3.0734 0.8443 C.3 1 <1> -0.0399 31 H31 -1.8881 3.2763 -3.0904 H 1 <1> 0.1944 32 H32 -4.4115 2.0132 -2.4048 H 1 <1> 0.0914 33 H33 0.9358 3.8200 -3.0886 H 1 <1> 0.0628 34 H34 3.0946 3.1060 -2.0886 H 1 <1> 0.0626 35 H35 1.0375 0.1076 0.2113 H 1 <1> 0.0632 36 H36 3.5644 -0.7417 -1.1281 H 1 <1> 0.0575 37 H37 4.4545 0.5566 -2.0039 H 1 <1> 0.0575 38 H38 6.5760 1.4236 -1.1320 H 1 <1> 0.0621 39 H39 8.6238 0.8996 0.1727 H 1 <1> 0.0618 40 H40 8.6060 -0.9613 1.8179 H 1 <1> 0.0618 41 H41 6.5402 -2.2980 2.1588 H 1 <1> 0.0618 42 H42 4.4923 -1.7740 0.8542 H 1 <1> 0.0621 43 H43 -1.7518 -2.0355 0.7953 H 1 <1> 0.0616 44 H44 -0.3108 -1.0127 0.4452 H 1 <1> 0.0616 45 H45 -0.6683 -0.8092 4.0281 H 1 <1> 0.0524 46 H46 -0.9579 -2.2894 3.0622 H 1 <1> 0.0524 47 H47 0.4535 -1.2313 2.6973 H 1 <1> 0.0524 48 H48 -5.3367 -2.8118 2.4303 H 1 <1> 0.0576 49 H49 -7.6142 -2.4859 3.3562 H 1 <1> 0.0253 50 H50 -6.6154 -1.0225 3.6180 H 1 <1> 0.0253 51 H51 -7.8546 -1.0515 2.3110 H 1 <1> 0.0253 52 H52 -7.2706 -3.9041 1.3556 H 1 <1> 0.0253 53 H53 -7.5081 -2.4816 0.2935 H 1 <1> 0.0253 54 H54 -6.0190 -3.4843 0.1452 H 1 <1> 0.0253 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 7 8 ar 9 8 9 ar 10 9 1 1 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 8 ar 16 12 14 1 17 14 15 1 18 15 16 1 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 16 ar 25 6 22 1 26 22 23 1 27 23 24 1 28 5 25 1 29 25 26 2 30 25 27 1 31 27 28 1 32 28 29 1 33 28 30 1 34 1 31 1 35 3 32 1 36 10 33 1 37 11 34 1 38 13 35 1 39 15 36 1 40 15 37 1 41 17 38 1 42 18 39 1 43 19 40 1 44 20 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 24 45 1 49 24 46 1 50 24 47 1 51 28 48 1 52 29 49 1 53 29 50 1 54 29 51 1 55 30 52 1 56 30 53 1 57 30 54 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 14 15 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:54 2004 @MOLECULE 14 15 1 28 29 1 0 0 SMALL GASTEIGER @ATOM 1 N1 3.1137 0.4074 1.5602 N.4 1 <1> 0.2307 2 C2 3.4152 -1.0094 1.3097 C.3 1 <1> -0.0095 3 C3 2.9541 -1.4409 -0.0948 C.3 1 <1> 0.0886 4 O4 1.5681 -1.1517 -0.2950 O.3 1 <1> -0.3605 5 C5 1.2894 0.2386 -0.1097 C.3 1 <1> 0.1277 6 C6 1.7015 0.7177 1.2947 C.3 1 <1> -0.0016 7 C7 -0.1803 0.5032 -0.3332 C.ar 1 <1> 0.0021 8 C8 -1.1285 -0.4597 0.0324 C.ar 1 <1> -0.0135 9 C9 -2.4912 -0.2144 -0.1748 C.ar 1 <1> 0.0989 10 C10 -2.9057 0.9940 -0.7475 C.ar 1 <1> 0.0986 11 C11 -1.9575 1.9569 -1.1131 C.ar 1 <1> -0.0190 12 C12 -0.5948 1.7116 -0.9059 C.ar 1 <1> -0.0399 13 O13 -4.2391 1.2341 -0.9503 O.3 1 <1> -0.3700 14 O14 -3.4190 -1.1567 0.1830 O.3 1 <1> -0.3700 15 H15 3.3097 0.6237 2.5250 H 1 <1> 0.2015 16 H16 3.6828 0.9803 0.9570 H 1 <1> 0.2015 17 H17 4.5009 -1.1697 1.3834 H 1 <1> 0.0836 18 H18 2.8932 -1.6302 2.0527 H 1 <1> 0.0836 19 H19 3.5363 -0.8975 -0.8535 H 1 <1> 0.0614 20 H20 3.1042 -2.5243 -0.2119 H 1 <1> 0.0614 21 H21 1.8542 0.8139 -0.8580 H 1 <1> 0.0711 22 H22 1.5634 1.8066 1.3660 H 1 <1> 0.0844 23 H23 1.0840 0.2110 2.0510 H 1 <1> 0.0844 24 H24 -0.8076 -1.3953 0.4760 H 1 <1> 0.0720 25 H25 -2.2784 2.8925 -1.5567 H 1 <1> 0.0716 26 H26 0.1393 2.4573 -1.1889 H 1 <1> 0.0697 27 H27 -4.7378 0.4840 -0.6484 H 1 <1> 0.1956 28 H28 -2.9701 -1.9080 0.5526 H 1 <1> 0.1956 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 5 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 7 ar 14 10 13 1 15 9 14 1 16 1 15 1 17 1 16 1 18 2 17 1 19 2 18 1 20 3 19 1 21 3 20 1 22 5 21 1 23 6 22 1 24 6 23 1 25 8 24 1 26 11 25 1 27 12 26 1 28 13 27 1 29 14 28 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 59 63 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:54 2004 @MOLECULE 59 63 1 118 122 1 0 0 SMALL GASTEIGER @ATOM 1 O1 9.2396 -1.1786 0.0393 O.3 1 <1> -0.3404 2 C2 10.2237 -1.6373 -0.8913 C.3 1 <1> 0.1937 3 C3 9.9494 -3.0917 -1.3168 C.3 1 <1> 0.0128 4 C4 8.5168 -3.2541 -1.8581 C.3 1 <1> -0.0405 5 C5 7.4868 -2.5875 -0.9274 C.3 1 <1> -0.0146 6 C6 7.9270 -1.1668 -0.5281 C.3 1 <1> 0.0907 7 C7 6.9329 -0.5735 0.4691 C.3 1 <1> 0.0859 8 O8 5.6323 -0.5088 -0.1218 O.3 1 <1> -0.3677 9 C9 4.9180 0.4773 0.6281 C.3 1 <1> 0.0904 10 C10 5.9487 1.5868 0.9078 C.3 1 <1> -0.0124 11 C11 7.3139 0.8854 0.7824 C.3 1 <1> -0.0191 12 C12 5.7549 2.2018 2.2908 C.3 1 <1> -0.0599 13 C13 3.7135 1.0101 -0.1464 C.3 1 <1> 0.0935 14 O14 2.7569 -0.0357 -0.3365 O.3 1 <1> -0.3650 15 C15 1.5125 0.6232 -0.5856 C.3 1 <1> 0.0883 16 C16 1.5029 1.8293 0.3719 C.3 1 <1> -0.0212 17 C17 2.9887 2.0833 0.6871 C.3 1 <1> -0.0191 18 C18 0.3244 -0.3043 -0.3346 C.3 1 <1> 0.0964 19 O19 -0.6244 -0.1777 -1.3969 O.3 1 <1> -0.3393 20 C20 -0.8076 -1.5131 -1.8744 C.3 1 <1> 0.1786 21 O21 -2.2015 -1.7094 -2.1262 O.3 1 <1> -0.3446 22 C22 -2.7026 -0.7409 -3.0513 C.3 1 <1> 0.0667 23 C23 -2.0171 -0.8517 -4.4259 C.3 1 <1> 0.0004 24 C24 -0.4862 -0.7650 -4.2842 C.3 1 <1> 0.0681 25 C25 0.0257 -1.6826 -3.1583 C.3 1 <1> 0.0369 26 C26 1.4938 -1.3829 -2.8694 C.3 1 <1> -0.0551 27 O27 -0.1173 0.5857 -3.9933 O.3 1 <1> -0.3792 28 C28 0.6918 1.1543 -5.0261 C.3 1 <1> 0.0368 29 C29 -4.2137 -0.9045 -3.2086 C.3 1 <1> -0.0003 30 C30 -4.8918 -0.6993 -1.8548 C.3 1 <1> 0.0576 31 O31 -4.6413 0.6306 -1.3928 O.3 1 <1> -0.3917 32 C32 -6.3978 -0.9121 -2.0020 C.3 1 <1> -0.0263 33 C33 -7.0815 -0.6603 -0.6589 C.3 1 <1> -0.0447 34 C34 -8.5812 -0.9195 -0.7943 C.3 1 <1> -0.0255 35 C35 -8.8134 -2.3817 -1.1642 C.3 1 <1> -0.0590 36 C36 -9.2647 -0.6177 0.5179 C.2 1 <1> -0.0792 37 C37 -10.2451 0.2944 0.5685 C.2 1 <1> -0.0371 38 C38 -10.6663 1.0204 -0.6868 C.3 1 <1> -0.0405 39 C39 -10.9149 0.5902 1.8546 C.2 1 <1> 0.0698 40 O40 -10.5500 0.0305 2.8754 O.co2 1 <1> -0.5400 41 O41 -11.9072 1.4597 1.8973 O.co2 1 <1> -0.5400 42 C42 -0.3331 -2.5332 -0.8228 C.3 1 <1> 0.0134 43 C43 0.8180 -1.7527 -0.1615 C.3 1 <1> -0.0140 44 C44 -1.4325 -2.9029 0.1689 C.3 1 <1> -0.0574 45 C45 -0.2879 0.1960 0.9706 C.3 1 <1> -0.0332 46 C46 4.1217 1.5910 -1.4971 C.3 1 <1> -0.0333 47 C47 6.1235 -2.5371 -1.6110 C.3 1 <1> -0.0600 48 C48 10.9587 -3.5235 -2.3767 C.3 1 <1> -0.0574 49 O49 10.2418 -0.7875 -2.0413 O.3 1 <1> -0.3626 50 C50 11.6169 -1.5286 -0.2732 C.3 1 <1> 0.0982 51 O51 11.7026 -2.3918 0.8637 O.3 1 <1> -0.3897 52 H52 10.1056 -3.7610 -0.4733 H 1 <1> 0.0351 53 H53 7.3431 -3.1956 -0.0368 H 1 <1> 0.0324 54 H54 7.9037 -0.5125 -1.3971 H 1 <1> 0.0626 55 H55 6.8918 -1.1507 1.3905 H 1 <1> 0.0622 56 H56 5.8536 2.4111 0.2040 H 1 <1> 0.0325 57 H57 -0.0232 -1.0597 -5.2236 H 1 <1> 0.0601 58 H58 -0.0014 -2.7203 -3.4841 H 1 <1> 0.0375 59 H59 0.0008 -3.4671 -1.2703 H 1 <1> 0.0351 60 H60 8.4459 -2.7824 -2.8492 H 1 <1> 0.0273 61 H61 8.2749 -4.3244 -1.9340 H 1 <1> 0.0273 62 H62 4.5504 0.0488 1.5721 H 1 <1> 0.0627 63 H63 7.9089 1.3116 -0.0387 H 1 <1> 0.0294 64 H64 7.8802 0.9406 1.7238 H 1 <1> 0.0294 65 H65 4.7696 2.6891 2.3312 H 1 <1> 0.0233 66 H66 5.7979 1.4166 3.0599 H 1 <1> 0.0233 67 H67 6.5346 2.9544 2.4793 H 1 <1> 0.0233 68 H68 1.4614 0.9631 -1.6305 H 1 <1> 0.0625 69 H69 1.0622 2.7136 -0.1115 H 1 <1> 0.0292 70 H70 0.9548 1.5951 1.2964 H 1 <1> 0.0292 71 H71 3.2988 3.0899 0.3701 H 1 <1> 0.0294 72 H72 3.2000 1.9455 1.7577 H 1 <1> 0.0294 73 H73 -2.5124 0.2633 -2.6447 H 1 <1> 0.0599 74 H74 -2.2714 -1.8180 -4.8857 H 1 <1> 0.0315 75 H75 -2.3556 -0.0283 -5.0719 H 1 <1> 0.0315 76 H76 2.0739 -1.5085 -3.7955 H 1 <1> 0.0235 77 H77 1.6027 -0.3469 -2.5163 H 1 <1> 0.0235 78 H78 1.8766 -2.0802 -2.1097 H 1 <1> 0.0235 79 H79 0.9460 2.1891 -4.7531 H 1 <1> 0.0524 80 H80 1.6201 0.5748 -5.1372 H 1 <1> 0.0524 81 H81 0.1376 1.1605 -5.9762 H 1 <1> 0.0524 82 H82 -4.5983 -0.1556 -3.9165 H 1 <1> 0.0315 83 H83 -4.4435 -1.9169 -3.5720 H 1 <1> 0.0315 84 H84 -4.5019 -1.4269 -1.1278 H 1 <1> 0.0594 85 H85 -5.0656 0.7508 -0.5514 H 1 <1> 0.2098 86 H86 -6.8029 -0.2094 -2.7450 H 1 <1> 0.0290 87 H87 -6.5994 -1.9470 -2.3156 H 1 <1> 0.0290 88 H88 -6.6701 -1.3396 0.1022 H 1 <1> 0.0272 89 H89 -6.9271 0.3846 -0.3518 H 1 <1> 0.0272 90 H90 -9.0044 -0.2660 -1.5713 H 1 <1> 0.0340 91 H91 -9.8947 -2.5596 -1.2596 H 1 <1> 0.0235 92 H92 -8.3272 -2.6074 -2.1247 H 1 <1> 0.0235 93 H93 -8.4109 -3.0362 -0.3771 H 1 <1> 0.0235 94 H94 -8.9609 -1.1413 1.4231 H 1 <1> 0.0572 95 H95 -10.0551 0.6638 -1.5290 H 1 <1> 0.0274 96 H96 -11.7256 0.8156 -0.9011 H 1 <1> 0.0274 97 H97 -10.5108 2.1024 -0.5644 H 1 <1> 0.0274 98 H98 0.9276 -2.0071 0.9030 H 1 <1> 0.0298 99 H99 1.7730 -1.9087 -0.6846 H 1 <1> 0.0298 100 H100 -2.2219 -3.4559 -0.3613 H 1 <1> 0.0234 101 H101 -1.0208 -3.5411 0.9646 H 1 <1> 0.0234 102 H102 -1.8657 -1.9911 0.6058 H 1 <1> 0.0234 103 H103 -1.1582 -0.4286 1.2204 H 1 <1> 0.0258 104 H104 0.4500 0.1235 1.7831 H 1 <1> 0.0258 105 H105 -0.6171 1.2392 0.8549 H 1 <1> 0.0258 106 H106 3.2237 1.9599 -2.0144 H 1 <1> 0.0258 107 H107 4.8195 2.4284 -1.3498 H 1 <1> 0.0258 108 H108 4.5952 0.8121 -2.1128 H 1 <1> 0.0258 109 H109 5.8244 -3.5584 -1.8893 H 1 <1> 0.0233 110 H110 5.3740 -2.1194 -0.9228 H 1 <1> 0.0233 111 H111 6.1824 -1.9209 -2.5203 H 1 <1> 0.0233 112 H112 11.9751 -3.4013 -1.9742 H 1 <1> 0.0234 113 H113 10.8010 -4.5807 -2.6362 H 1 <1> 0.0234 114 H114 10.8512 -2.8969 -3.2743 H 1 <1> 0.0234 115 H115 10.8993 -1.1042 -2.6496 H 1 <1> 0.2128 116 H116 12.3761 -1.8324 -1.0089 H 1 <1> 0.0611 117 H117 11.8016 -0.4938 0.0508 H 1 <1> 0.0611 118 H118 12.5708 -2.3191 1.2425 H 1 <1> 0.2096 @BOND 1 1 2 1 2 2 3 1 3 3 52 1 4 3 4 1 5 4 5 1 6 5 53 1 7 5 6 1 8 6 54 1 9 6 1 1 10 6 7 1 11 7 55 1 12 7 8 1 13 8 9 1 14 9 10 1 15 10 56 1 16 10 11 1 17 11 7 1 18 10 12 1 19 9 13 1 20 13 14 1 21 14 15 1 22 15 16 1 23 16 17 1 24 17 13 1 25 15 18 1 26 18 19 1 27 19 20 1 28 20 21 1 29 21 22 1 30 22 23 1 31 23 24 1 32 24 57 1 33 24 25 1 34 25 58 1 35 25 20 1 36 25 26 1 37 24 27 1 38 27 28 1 39 22 29 1 40 29 30 1 41 30 31 1 42 30 32 1 43 32 33 1 44 33 34 1 45 34 35 1 46 34 36 1 47 36 37 2 48 37 38 1 49 37 39 1 50 39 40 1 51 39 41 1 52 20 42 1 53 42 59 1 54 42 43 1 55 43 18 1 56 42 44 1 57 18 45 1 58 13 46 1 59 5 47 1 60 3 48 1 61 2 49 1 62 2 50 1 63 50 51 1 64 4 60 1 65 4 61 1 66 9 62 1 67 11 63 1 68 11 64 1 69 12 65 1 70 12 66 1 71 12 67 1 72 15 68 1 73 16 69 1 74 16 70 1 75 17 71 1 76 17 72 1 77 22 73 1 78 23 74 1 79 23 75 1 80 26 76 1 81 26 77 1 82 26 78 1 83 28 79 1 84 28 80 1 85 28 81 1 86 29 82 1 87 29 83 1 88 30 84 1 89 31 85 1 90 32 86 1 91 32 87 1 92 33 88 1 93 33 89 1 94 34 90 1 95 35 91 1 96 35 92 1 97 35 93 1 98 36 94 1 99 38 95 1 100 38 96 1 101 38 97 1 102 43 98 1 103 43 99 1 104 44 100 1 105 44 101 1 106 44 102 1 107 45 103 1 108 45 104 1 109 45 105 1 110 46 106 1 111 46 107 1 112 46 108 1 113 47 109 1 114 47 110 1 115 47 111 1 116 48 112 1 117 48 113 1 118 48 114 1 119 49 115 1 120 50 116 1 121 50 117 1 122 51 118 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 24 26 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:54 2004 @MOLECULE 24 26 1 51 53 1 0 0 SMALL GASTEIGER @ATOM 1 O1 3.8474 -0.9370 2.2002 O.co2 1 <1> -0.5459 2 C2 3.8750 -1.5354 1.0240 C.2 1 <1> 0.0496 3 O3 3.9295 -2.7525 0.9600 O.co2 1 <1> -0.5459 4 C4 3.8392 -0.7136 -0.2422 C.3 1 <1> 0.0075 5 C5 2.5294 0.0935 -0.3077 C.3 1 <1> -0.0224 6 C6 2.3714 0.9595 0.9559 C.3 1 <1> -0.0301 7 C7 0.9922 1.5557 1.1063 C.2 1 <1> -0.0802 8 C8 -0.0668 1.1261 0.4067 C.2 1 <1> -0.0477 9 C9 0.0174 0.0038 -0.6000 C.3 1 <1> -0.0102 10 C10 -1.2103 -0.9238 -0.5374 C.3 1 <1> -0.0420 11 C11 -2.4999 -0.0982 -0.7014 C.3 1 <1> -0.0306 12 C12 -2.5301 1.1543 0.1414 C.2 1 <1> -0.0667 13 C13 -1.4114 1.6992 0.6387 C.2 1 <1> -0.0591 14 C14 -3.8582 1.8114 0.4320 C.3 1 <1> -0.0253 15 C15 -4.2676 1.5159 1.8721 C.3 1 <1> -0.0589 16 C16 -3.7327 3.3198 0.2382 C.3 1 <1> -0.0589 17 C17 1.3080 -0.8281 -0.4823 C.3 1 <1> -0.0215 18 C18 1.4659 -1.7460 -1.7087 C.3 1 <1> -0.0468 19 C19 2.7758 -2.5531 -1.6433 C.3 1 <1> -0.0518 20 C20 3.9971 -1.6314 -1.4687 C.3 1 <1> -0.0435 21 C21 1.1591 -1.7345 0.7364 C.3 1 <1> -0.0587 22 C22 5.0307 0.2349 -0.1452 C.3 1 <1> -0.0554 23 H23 2.5811 0.7559 -1.1693 H 1 <1> 0.0317 24 H24 0.0219 0.4568 -1.5892 H 1 <1> 0.0354 25 H25 2.5683 0.3363 1.8406 H 1 <1> 0.0311 26 H26 3.0943 1.7874 0.9119 H 1 <1> 0.0311 27 H27 0.8520 2.3709 1.8147 H 1 <1> 0.0575 28 H28 -1.1580 -1.6639 -1.3495 H 1 <1> 0.0274 29 H29 -1.2392 -1.4360 0.4356 H 1 <1> 0.0274 30 H30 -2.5959 0.2028 -1.7550 H 1 <1> 0.0310 31 H31 -3.3584 -0.7209 -0.4096 H 1 <1> 0.0310 32 H32 -1.4954 2.6033 1.2399 H 1 <1> 0.0620 33 H33 -4.6232 1.4291 -0.2597 H 1 <1> 0.0340 34 H34 -5.2353 1.9978 2.0754 H 1 <1> 0.0235 35 H35 -4.3705 0.4305 2.0176 H 1 <1> 0.0235 36 H36 -3.5147 1.9176 2.5661 H 1 <1> 0.0235 37 H37 -3.4375 3.5239 -0.8016 H 1 <1> 0.0235 38 H38 -4.6992 3.8054 0.4380 H 1 <1> 0.0235 39 H39 -2.9640 3.7222 0.9143 H 1 <1> 0.0235 40 H40 0.6242 -2.4532 -1.7450 H 1 <1> 0.0271 41 H41 1.4810 -1.1336 -2.6223 H 1 <1> 0.0271 42 H42 2.7363 -3.2426 -0.7872 H 1 <1> 0.0266 43 H43 2.9005 -3.1212 -2.5769 H 1 <1> 0.0266 44 H44 4.8993 -2.2449 -1.3291 H 1 <1> 0.0273 45 H45 4.1076 -1.0000 -2.3626 H 1 <1> 0.0273 46 H46 1.0436 -1.1105 1.6349 H 1 <1> 0.0235 47 H47 0.2682 -2.3699 0.6247 H 1 <1> 0.0235 48 H48 2.0555 -2.3620 0.8490 H 1 <1> 0.0235 49 H49 4.9023 0.8824 0.7347 H 1 <1> 0.0237 50 H50 5.9608 -0.3415 -0.0331 H 1 <1> 0.0237 51 H51 5.0848 0.8626 -1.0469 H 1 <1> 0.0237 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 23 1 6 5 6 1 7 6 7 1 8 7 8 2 9 8 9 1 10 9 24 1 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 2 15 13 8 1 16 12 14 1 17 14 15 1 18 14 16 1 19 9 17 1 20 17 5 1 21 17 18 1 22 18 19 1 23 19 20 1 24 20 4 1 25 17 21 1 26 4 22 1 27 6 25 1 28 6 26 1 29 7 27 1 30 10 28 1 31 10 29 1 32 11 30 1 33 11 31 1 34 13 32 1 35 14 33 1 36 15 34 1 37 15 35 1 38 15 36 1 39 16 37 1 40 16 38 1 41 16 39 1 42 18 40 1 43 18 41 1 44 19 42 1 45 19 43 1 46 20 44 1 47 20 45 1 48 21 46 1 49 21 47 1 50 21 48 1 51 22 49 1 52 22 50 1 53 22 51 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 24 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:54 2004 @MOLECULE 22 24 1 51 53 1 0 0 SMALL GASTEIGER @ATOM 1 O1 3.8474 -0.9370 2.2003 O.co2 1 <1> -0.5459 2 C2 3.8750 -1.5354 1.0240 C.2 1 <1> 0.0496 3 O3 3.9295 -2.7525 0.9600 O.co2 1 <1> -0.5459 4 C4 3.8392 -0.7136 -0.2422 C.3 1 <1> 0.0075 5 C5 3.9971 -1.6314 -1.4687 C.3 1 <1> -0.0435 6 C6 2.7758 -2.5531 -1.6433 C.3 1 <1> -0.0518 7 C7 1.4659 -1.7460 -1.7087 C.3 1 <1> -0.0468 8 C8 1.3080 -0.8281 -0.4823 C.3 1 <1> -0.0215 9 C9 2.5294 0.0935 -0.3077 C.3 1 <1> -0.0224 10 C10 2.3714 0.9595 0.9559 C.3 1 <1> -0.0301 11 C11 0.9922 1.5557 1.1063 C.2 1 <1> -0.0802 12 C12 -0.0668 1.1261 0.4067 C.2 1 <1> -0.0477 13 C13 0.0174 0.0038 -0.6000 C.3 1 <1> -0.0102 14 C14 -1.2103 -0.9238 -0.5374 C.3 1 <1> -0.0420 15 C15 -2.4999 -0.0982 -0.7014 C.3 1 <1> -0.0306 16 C16 -2.5301 1.1544 0.1414 C.2 1 <1> -0.0667 17 C17 -1.4114 1.6992 0.6387 C.2 1 <1> -0.0591 18 C18 -3.8582 1.8114 0.4320 C.3 1 <1> -0.0253 19 C19 -4.2676 1.5159 1.8721 C.3 1 <1> -0.0589 20 C20 -3.7327 3.3198 0.2382 C.3 1 <1> -0.0589 21 C21 1.1591 -1.7345 0.7364 C.3 1 <1> -0.0587 22 C22 5.0307 0.2349 -0.1452 C.3 1 <1> -0.0554 23 H23 4.0988 -1.0151 -2.3741 H 1 <1> 0.0273 24 H24 4.8906 -2.2600 -1.3405 H 1 <1> 0.0273 25 H25 2.8798 -3.1221 -2.5789 H 1 <1> 0.0266 26 H26 2.7156 -3.2436 -0.7892 H 1 <1> 0.0266 27 H27 1.4690 -1.1195 -2.6128 H 1 <1> 0.0271 28 H28 0.6121 -2.4390 -1.7355 H 1 <1> 0.0271 29 H29 2.5805 0.7722 -1.1718 H 1 <1> 0.0317 30 H30 2.5683 0.3363 1.8406 H 1 <1> 0.0311 31 H31 3.0943 1.7874 0.9119 H 1 <1> 0.0311 32 H32 0.8520 2.3709 1.8147 H 1 <1> 0.0575 33 H33 0.0124 0.4656 -1.5983 H 1 <1> 0.0354 34 H34 -1.1580 -1.6639 -1.3495 H 1 <1> 0.0274 35 H35 -1.2392 -1.4360 0.4356 H 1 <1> 0.0274 36 H36 -2.5959 0.2028 -1.7550 H 1 <1> 0.0310 37 H37 -3.3584 -0.7209 -0.4095 H 1 <1> 0.0310 38 H38 -1.4953 2.6033 1.2399 H 1 <1> 0.0620 39 H39 -4.6232 1.4291 -0.2597 H 1 <1> 0.0340 40 H40 -5.2353 1.9978 2.0754 H 1 <1> 0.0235 41 H41 -4.3704 0.4305 2.0176 H 1 <1> 0.0235 42 H42 -3.5147 1.9177 2.5661 H 1 <1> 0.0235 43 H43 -3.4375 3.5239 -0.8016 H 1 <1> 0.0235 44 H44 -4.6992 3.8054 0.4380 H 1 <1> 0.0235 45 H45 -2.9640 3.7222 0.9143 H 1 <1> 0.0235 46 H46 2.0698 -2.3419 0.8444 H 1 <1> 0.0235 47 H47 1.0251 -1.1256 1.6426 H 1 <1> 0.0235 48 H48 0.2962 -2.4035 0.6031 H 1 <1> 0.0235 49 H49 5.9568 -0.3569 -0.0994 H 1 <1> 0.0237 50 H50 5.0651 0.8858 -1.0313 H 1 <1> 0.0237 51 H51 4.9506 0.8458 0.7660 H 1 <1> 0.0237 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 4 1 10 9 10 1 11 10 11 1 12 11 12 2 13 12 13 1 14 13 8 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 2 19 17 12 1 20 16 18 1 21 18 19 1 22 18 20 1 23 8 21 1 24 4 22 1 25 5 23 1 26 5 24 1 27 6 25 1 28 6 26 1 29 7 27 1 30 7 28 1 31 9 29 1 32 10 30 1 33 10 31 1 34 11 32 1 35 13 33 1 36 14 34 1 37 14 35 1 38 15 36 1 39 15 37 1 40 17 38 1 41 18 39 1 42 19 40 1 43 19 41 1 44 19 42 1 45 20 43 1 46 20 44 1 47 20 45 1 48 21 46 1 49 21 47 1 50 21 48 1 51 22 49 1 52 22 50 1 53 22 51 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 25 27 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:54 2004 @MOLECULE 25 27 1 45 47 1 0 0 SMALL GASTEIGER @ATOM 1 O1 4.0160 -1.2796 1.3130 O.3 1 <1> -0.3898 2 C2 4.2622 -0.1995 0.4087 C.3 1 <1> 0.0777 3 C3 3.1896 0.8865 0.6130 C.3 1 <1> 0.0129 4 C4 1.8119 0.3998 0.2320 C.ar 1 <1> -0.0153 5 C5 1.6759 -0.6000 -0.7385 C.ar 1 <1> 0.0682 6 C6 0.4026 -1.0576 -1.0984 C.ar 1 <1> 0.0911 7 C7 -0.7345 -0.5154 -0.4877 C.ar 1 <1> 0.0261 8 C8 -0.5985 0.4844 0.4827 C.ar 1 <1> 0.0006 9 C9 0.6747 0.9420 0.8426 C.ar 1 <1> -0.0388 10 C10 -1.7356 1.0266 1.0934 C.ar 1 <1> -0.0168 11 C11 -3.0089 0.5690 0.7335 C.ar 1 <1> 0.0721 12 C12 -3.1449 -0.4309 -0.2370 C.ar 1 <1> -0.0217 13 C13 -2.0077 -0.9731 -0.8476 C.ar 1 <1> -0.0280 14 C14 -2.1545 -2.0515 -1.8943 C.3 1 <1> -0.0357 15 O15 -4.1217 1.0995 1.3311 O.3 1 <1> -0.3618 16 C16 -5.4011 0.6051 0.9267 C.3 1 <1> 0.0318 17 O17 0.2695 -2.0360 -2.0480 O.3 1 <1> -0.3721 18 C18 2.8281 -1.2219 -1.4284 C.2 1 <1> 0.1624 19 C19 4.1996 -0.7256 -1.0374 C.3 1 <1> 0.0620 20 C20 5.2263 -1.8382 -1.2280 C.3 1 <1> -0.0470 21 C21 4.6502 0.3653 -2.0047 C.3 1 <1> -0.0470 22 O22 2.6763 -2.0989 -2.2773 O.2 1 <1> -0.3371 23 C23 3.1925 1.3527 2.0661 C.3 1 <1> -0.0553 24 H24 5.2452 0.2296 0.5910 H 1 <1> 0.0613 25 H25 3.4434 1.7715 0.0332 H 1 <1> 0.0379 26 H26 4.0552 -0.9521 2.2039 H 1 <1> 0.2099 27 H27 0.7800 1.7161 1.5941 H 1 <1> 0.0681 28 H28 -1.6302 1.8007 1.8449 H 1 <1> 0.0701 29 H29 -4.1307 -0.7853 -0.5156 H 1 <1> 0.0697 30 H30 -3.2232 -2.2710 -2.0350 H 1 <1> 0.0285 31 H31 -1.7308 -1.7075 -2.8493 H 1 <1> 0.0285 32 H32 -1.6413 -2.9668 -1.5644 H 1 <1> 0.0285 33 H33 -6.1835 1.1286 1.4957 H 1 <1> 0.0491 34 H34 -5.5532 0.7917 -0.1466 H 1 <1> 0.0491 35 H35 -5.4689 -0.4732 1.1332 H 1 <1> 0.0491 36 H36 1.1323 -2.2882 -2.3553 H 1 <1> 0.1949 37 H37 5.1701 -2.2037 -2.2640 H 1 <1> 0.0243 38 H38 6.2384 -1.4510 -1.0392 H 1 <1> 0.0243 39 H39 5.0092 -2.6705 -0.5423 H 1 <1> 0.0243 40 H40 3.9574 1.2166 -1.9323 H 1 <1> 0.0243 41 H41 5.6631 0.7045 -1.7421 H 1 <1> 0.0243 42 H42 4.6388 -0.0191 -3.0353 H 1 <1> 0.0243 43 H43 2.4220 2.1271 2.1953 H 1 <1> 0.0237 44 H44 2.9654 0.5070 2.7318 H 1 <1> 0.0237 45 H45 4.1742 1.7780 2.3216 H 1 <1> 0.0237 @BOND 1 2 1 1 2 2 24 1 3 2 3 1 4 3 25 1 5 3 4 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 4 ar 12 8 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 7 ar 17 13 14 1 18 11 15 1 19 15 16 1 20 6 17 1 21 5 18 1 22 18 19 1 23 19 2 1 24 19 20 1 25 19 21 1 26 18 22 2 27 3 23 1 28 1 26 1 29 9 27 1 30 10 28 1 31 12 29 1 32 14 30 1 33 14 31 1 34 14 32 1 35 16 33 1 36 16 34 1 37 16 35 1 38 17 36 1 39 20 37 1 40 20 38 1 41 20 39 1 42 21 40 1 43 21 41 1 44 21 42 1 45 23 43 1 46 23 44 1 47 23 45 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 25 27 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:55 2004 @MOLECULE 25 27 1 45 47 1 0 0 SMALL GASTEIGER @ATOM 1 O1 5.5530 0.3649 0.6531 O.3 1 <1> -0.3898 2 C2 4.2610 -0.1989 0.4126 C.3 1 <1> 0.0777 3 C3 3.1886 0.8875 0.6158 C.3 1 <1> 0.0129 4 C4 1.8111 0.4012 0.2339 C.ar 1 <1> -0.0153 5 C5 1.6755 -0.5989 -0.7365 C.ar 1 <1> 0.0682 6 C6 0.4024 -1.0562 -1.0972 C.ar 1 <1> 0.0911 7 C7 -0.7351 -0.5136 -0.4876 C.ar 1 <1> 0.0261 8 C8 -0.5995 0.4865 0.4828 C.ar 1 <1> 0.0006 9 C9 0.6736 0.9438 0.8435 C.ar 1 <1> -0.0388 10 C10 -1.7370 1.0291 1.0924 C.ar 1 <1> -0.0168 11 C11 -3.0100 0.5718 0.7317 C.ar 1 <1> 0.0721 12 C12 -3.1456 -0.4282 -0.2387 C.ar 1 <1> -0.0217 13 C13 -2.0081 -0.9709 -0.8483 C.ar 1 <1> -0.0280 14 C14 -2.1544 -2.0495 -1.8949 C.3 1 <1> -0.0357 15 O15 -4.1231 1.1028 1.3283 O.3 1 <1> -0.3618 16 C16 -5.4024 0.6087 0.9229 C.3 1 <1> 0.0318 17 O17 0.2697 -2.0348 -2.0468 O.3 1 <1> -0.3721 18 C18 2.8281 -1.2213 -1.4253 C.2 1 <1> 0.1624 19 C19 4.1994 -0.7252 -1.0334 C.3 1 <1> 0.0620 20 C20 5.2260 -1.8382 -1.2230 C.3 1 <1> -0.0470 21 C21 4.6510 0.3653 -2.0006 C.3 1 <1> -0.0470 22 O22 2.6767 -2.0984 -2.2742 O.2 1 <1> -0.3371 23 C23 3.1905 1.3541 2.0688 C.3 1 <1> -0.0553 24 H24 4.0730 -1.0204 1.1006 H 1 <1> 0.0613 25 H25 3.4431 1.7723 0.0360 H 1 <1> 0.0379 26 H26 5.5880 0.6886 1.5456 H 1 <1> 0.2099 27 H27 0.7786 1.7181 1.5949 H 1 <1> 0.0681 28 H28 -1.6320 1.8034 1.8438 H 1 <1> 0.0701 29 H29 -4.1313 -0.7823 -0.5181 H 1 <1> 0.0697 30 H30 -3.2230 -2.2687 -2.0363 H 1 <1> 0.0285 31 H31 -1.7299 -1.7058 -2.8497 H 1 <1> 0.0285 32 H32 -1.6418 -2.9649 -1.5644 H 1 <1> 0.0285 33 H33 -6.1851 1.1326 1.4911 H 1 <1> 0.0491 34 H34 -5.5536 0.7952 -0.1506 H 1 <1> 0.0491 35 H35 -5.4708 -0.4695 1.1295 H 1 <1> 0.0491 36 H36 1.1327 -2.2873 -2.3534 H 1 <1> 0.1949 37 H37 5.1706 -2.2039 -2.2590 H 1 <1> 0.0243 38 H38 6.2381 -1.4513 -1.0335 H 1 <1> 0.0243 39 H39 5.0081 -2.6703 -0.5374 H 1 <1> 0.0243 40 H40 3.9584 1.2168 -1.9289 H 1 <1> 0.0243 41 H41 5.6638 0.7043 -1.7373 H 1 <1> 0.0243 42 H42 4.6403 -0.0193 -3.0311 H 1 <1> 0.0243 43 H43 2.4202 2.1288 2.1972 H 1 <1> 0.0237 44 H44 2.9626 0.5087 2.7346 H 1 <1> 0.0237 45 H45 4.1721 1.7792 2.3250 H 1 <1> 0.0237 @BOND 1 2 1 1 2 2 24 1 3 2 3 1 4 3 25 1 5 3 4 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 4 ar 12 8 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 7 ar 17 13 14 1 18 11 15 1 19 15 16 1 20 6 17 1 21 5 18 1 22 18 19 1 23 19 2 1 24 19 20 1 25 19 21 1 26 18 22 2 27 3 23 1 28 1 26 1 29 9 27 1 30 10 28 1 31 12 29 1 32 14 30 1 33 14 31 1 34 14 32 1 35 16 33 1 36 16 34 1 37 16 35 1 38 17 36 1 39 20 37 1 40 20 38 1 41 20 39 1 42 21 40 1 43 21 41 1 44 21 42 1 45 23 43 1 46 23 44 1 47 23 45 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 21 23 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:55 2004 @MOLECULE 21 23 1 53 55 1 0 0 SMALL GASTEIGER @ATOM 1 O1 4.3622 -3.4451 -0.0545 O.3 1 <1> -0.3945 2 C2 3.6221 -2.2906 -0.4597 C.3 1 <1> 0.0499 3 C3 3.6630 -1.2433 0.6522 C.3 1 <1> -0.0053 4 C4 4.5497 -0.0587 0.2256 C.3 1 <1> -0.0452 5 C5 3.9184 0.7265 -0.9391 C.3 1 <1> -0.0520 6 C6 2.4889 1.1870 -0.5985 C.3 1 <1> -0.0468 7 C7 1.6022 0.0024 -0.1719 C.3 1 <1> -0.0216 8 C8 2.2334 -0.7828 0.9928 C.3 1 <1> -0.0242 9 C9 1.3556 -1.9931 1.3617 C.3 1 <1> -0.0303 10 C10 -0.1176 -1.6682 1.4273 C.2 1 <1> -0.0802 11 C11 -0.6395 -0.5475 0.9104 C.2 1 <1> -0.0477 12 C12 0.1959 0.4988 0.2122 C.3 1 <1> -0.0102 13 C13 -0.5131 1.0730 -1.0284 C.3 1 <1> -0.0420 14 C14 -1.9015 1.6117 -0.6363 C.3 1 <1> -0.0306 15 C15 -2.6907 0.6723 0.2440 C.2 1 <1> -0.0667 16 C16 -2.0995 -0.3067 0.9423 C.2 1 <1> -0.0591 17 C17 -4.1881 0.8408 0.3401 C.3 1 <1> -0.0253 18 C18 -4.8694 -0.0801 -0.6681 C.3 1 <1> -0.0589 19 C19 -4.6509 0.4831 1.7495 C.3 1 <1> -0.0589 20 C20 1.4511 -0.9029 -1.3911 C.3 1 <1> -0.0587 21 C21 4.2822 -1.9505 1.8543 C.3 1 <1> -0.0572 22 H22 4.3324 -4.0914 -0.7501 H 1 <1> 0.2094 23 H23 4.0681 -1.8618 -1.3692 H 1 <1> 0.0562 24 H24 2.5746 -2.5669 -0.6501 H 1 <1> 0.0562 25 H25 4.6770 0.6260 1.0770 H 1 <1> 0.0271 26 H26 5.5296 -0.4365 -0.1015 H 1 <1> 0.0271 27 H27 4.5285 1.6169 -1.1510 H 1 <1> 0.0266 28 H28 3.8725 0.0827 -1.8298 H 1 <1> 0.0266 29 H29 2.5266 1.9084 0.2310 H 1 <1> 0.0271 30 H30 2.0370 1.6572 -1.4843 H 1 <1> 0.0271 31 H31 2.2791 -0.1245 1.8729 H 1 <1> 0.0315 32 H32 1.4951 -2.7775 0.6033 H 1 <1> 0.0311 33 H33 1.6633 -2.3673 2.3492 H 1 <1> 0.0311 34 H34 -0.7854 -2.3759 1.9163 H 1 <1> 0.0575 35 H35 0.3218 1.3336 0.9173 H 1 <1> 0.0354 36 H36 0.0816 1.8983 -1.4469 H 1 <1> 0.0274 37 H37 -0.6402 0.2823 -1.7824 H 1 <1> 0.0274 38 H38 -1.7727 2.5572 -0.0891 H 1 <1> 0.0310 39 H39 -2.4855 1.7850 -1.5522 H 1 <1> 0.0310 40 H40 -2.7205 -0.9535 1.5604 H 1 <1> 0.0620 41 H41 -4.4601 1.8865 0.1340 H 1 <1> 0.0340 42 H42 -5.9591 0.0488 -0.5915 H 1 <1> 0.0235 43 H43 -4.5490 0.1781 -1.6882 H 1 <1> 0.0235 44 H44 -4.6165 -1.1281 -0.4495 H 1 <1> 0.0235 45 H45 -4.1555 1.1511 2.4695 H 1 <1> 0.0235 46 H46 -5.7401 0.6133 1.8310 H 1 <1> 0.0235 47 H47 -4.3792 -0.5574 1.9808 H 1 <1> 0.0235 48 H48 2.4437 -1.2727 -1.6878 H 1 <1> 0.0235 49 H49 0.8085 -1.7607 -1.1440 H 1 <1> 0.0235 50 H50 1.0154 -0.3364 -2.2272 H 1 <1> 0.0235 51 H51 5.3014 -2.2724 1.5945 H 1 <1> 0.0236 52 H52 4.3315 -1.2616 2.7104 H 1 <1> 0.0236 53 H53 3.6837 -2.8348 2.1185 H 1 <1> 0.0236 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 3 1 9 8 9 1 10 9 10 1 11 10 11 2 12 11 12 1 13 12 7 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 2 18 16 11 1 19 15 17 1 20 17 18 1 21 17 19 1 22 7 20 1 23 3 21 1 24 1 22 1 25 2 23 1 26 2 24 1 27 4 25 1 28 4 26 1 29 5 27 1 30 5 28 1 31 6 29 1 32 6 30 1 33 8 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 12 35 1 38 13 36 1 39 13 37 1 40 14 38 1 41 14 39 1 42 16 40 1 43 17 41 1 44 18 42 1 45 18 43 1 46 18 44 1 47 19 45 1 48 19 46 1 49 19 47 1 50 20 48 1 51 20 49 1 52 20 50 1 53 21 51 1 54 21 52 1 55 21 53 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 13 15 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:55 2004 @MOLECULE 13 15 1 23 25 1 0 0 SMALL GASTEIGER @ATOM 1 N1 2.6594 0.4269 0.7595 N.2 1 <1> -0.2993 2 C2 1.4731 0.9821 0.5957 C.2 1 <1> 0.0755 3 C3 0.2674 0.3745 1.2718 C.3 1 <1> 0.1674 4 O4 -0.1513 -0.4591 2.2935 O.3 1 <1> -0.3504 5 C5 0.2784 -1.1105 1.1511 C.3 1 <1> 0.1029 6 C6 1.6622 -1.7565 1.3499 C.3 1 <1> -0.0066 7 C7 2.8237 -0.7744 1.5907 C.3 1 <1> 0.0305 8 C8 -0.8620 0.5923 0.2935 C.2 1 <1> -0.0084 9 C9 -0.2540 1.1377 -0.9407 C.2 1 <1> -0.0489 10 C10 1.0564 1.3614 -0.7729 C.2 1 <1> -0.0263 11 C11 -2.1616 0.3408 0.5022 C.2 1 <1> -0.0804 12 C12 -3.1687 0.6171 -0.5885 C.3 1 <1> -0.0462 13 H13 -0.4206 -1.5929 0.4710 H 1 <1> 0.0636 14 H14 1.6102 -2.4235 2.2230 H 1 <1> 0.0306 15 H15 1.9053 -2.3374 0.4481 H 1 <1> 0.0306 16 H16 2.8374 -0.4714 2.6480 H 1 <1> 0.0467 17 H17 3.7760 -1.2574 1.3266 H 1 <1> 0.0467 18 H18 -0.7994 1.3315 -1.8631 H 1 <1> 0.0633 19 H19 1.7207 1.7651 -1.5355 H 1 <1> 0.0700 20 H20 -2.4914 -0.0628 1.4584 H 1 <1> 0.0573 21 H21 -4.1718 0.3474 -0.2264 H 1 <1> 0.0272 22 H22 -3.1570 1.6860 -0.8479 H 1 <1> 0.0272 23 H23 -2.9343 0.0129 -1.4773 H 1 <1> 0.0272 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 1 5 5 13 1 6 5 3 1 7 5 6 1 8 6 7 1 9 7 1 1 10 3 8 1 11 8 9 1 12 9 10 2 13 10 2 1 14 8 11 2 15 11 12 1 16 6 14 1 17 6 15 1 18 7 16 1 19 7 17 1 20 9 18 1 21 10 19 1 22 11 20 1 23 12 21 1 24 12 22 1 25 12 23 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 19 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:55 2004 @MOLECULE 19 19 1 53 53 1 0 0 SMALL GASTEIGER @ATOM 1 S1 4.3696 0.4733 -1.6806 S.3 1 <1> 0.1352 2 O2 4.3335 -1.1457 -1.4952 O.3 1 <1> 0.1035 3 S3 4.7964 -1.9258 -2.8495 S.3 1 <1> 0.3319 4 C4 6.1098 1.0949 -1.3937 C.3 1 <1> 0.1474 5 C5 6.4035 1.3144 0.1020 C.3 1 <1> 0.0013 6 C6 7.5600 2.3312 0.0891 C.3 1 <1> -0.0478 7 C7 7.4023 3.2090 -1.1664 C.3 1 <1> -0.0478 8 C8 6.3315 2.4897 -2.0077 C.3 1 <1> 0.0013 9 C9 3.2122 1.2681 -0.4454 C.3 1 <1> 0.1377 10 C10 1.7810 0.8088 -0.7199 C.3 1 <1> -0.0016 11 C11 0.8336 1.4681 0.2814 C.3 1 <1> -0.0482 12 C12 -0.5923 0.9790 0.0317 C.3 1 <1> -0.0529 13 C13 -1.5452 1.6675 1.0077 C.3 1 <1> -0.0531 14 C14 -2.9653 1.1497 0.7839 C.3 1 <1> -0.0531 15 C15 -3.9243 1.8664 1.7333 C.3 1 <1> -0.0531 16 C16 -5.3381 1.3210 1.5367 C.3 1 <1> -0.0533 17 C17 -6.3036 2.0646 2.4584 C.3 1 <1> -0.0559 18 C18 -7.7088 1.4938 2.2902 C.3 1 <1> -0.0653 19 C19 3.8282 0.9143 -3.4153 C.3 1 <1> 0.1279 20 H20 4.7575 -2.9196 -2.6853 H 1 <1> 0.2642 21 H21 6.8234 0.3807 -1.8303 H 1 <1> 0.0955 22 H22 5.5304 1.7329 0.6240 H 1 <1> 0.0320 23 H23 6.7194 0.3801 0.5890 H 1 <1> 0.0320 24 H24 7.5168 2.9676 0.9852 H 1 <1> 0.0267 25 H25 8.5264 1.8074 0.0473 H 1 <1> 0.0267 26 H26 7.0588 4.2197 -0.9009 H 1 <1> 0.0267 27 H27 8.3466 3.2691 -1.7272 H 1 <1> 0.0267 28 H28 5.3867 3.0524 -1.9828 H 1 <1> 0.0320 29 H29 6.6749 2.3792 -3.0468 H 1 <1> 0.0320 30 H30 3.4927 0.9684 0.5751 H 1 <1> 0.0918 31 H31 3.2593 2.3629 -0.5410 H 1 <1> 0.0918 32 H32 1.4838 1.1022 -1.7375 H 1 <1> 0.0317 33 H33 1.7121 -0.2834 -0.6092 H 1 <1> 0.0317 34 H34 1.1279 1.1988 1.3065 H 1 <1> 0.0267 35 H35 0.8619 2.5607 0.1579 H 1 <1> 0.0267 36 H36 -0.8965 1.2253 -0.9963 H 1 <1> 0.0265 37 H37 -0.6465 -0.1084 0.1886 H 1 <1> 0.0265 38 H38 -1.2442 1.4455 2.0421 H 1 <1> 0.0265 39 H39 -1.5317 2.7542 0.8382 H 1 <1> 0.0265 40 H40 -3.2757 1.3483 -0.2525 H 1 <1> 0.0265 41 H41 -3.0047 0.0693 0.9868 H 1 <1> 0.0265 42 H42 -3.6173 1.6924 2.7751 H 1 <1> 0.0265 43 H43 -3.9257 2.9451 1.5179 H 1 <1> 0.0265 44 H44 -5.6543 1.4714 0.4940 H 1 <1> 0.0265 45 H45 -5.3626 0.2498 1.7852 H 1 <1> 0.0265 46 H46 -5.9912 1.9387 3.5055 H 1 <1> 0.0263 47 H47 -6.3198 3.1331 2.1977 H 1 <1> 0.0263 48 H48 -8.3970 2.0343 2.9567 H 1 <1> 0.0230 49 H49 -8.0435 1.6213 1.2502 H 1 <1> 0.0230 50 H50 -7.7148 0.4270 2.5580 H 1 <1> 0.0230 51 H51 3.8554 2.0078 -3.5319 H 1 <1> 0.0881 52 H52 4.5103 0.4589 -4.1483 H 1 <1> 0.0881 53 H53 2.8011 0.5611 -3.5889 H 1 <1> 0.0881 @BOND 1 1 2 1 2 2 3 1 3 1 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 4 1 9 1 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 1 19 1 20 3 20 1 21 4 21 1 22 5 22 1 23 5 23 1 24 6 24 1 25 6 25 1 26 7 26 1 27 7 27 1 28 8 28 1 29 8 29 1 30 9 30 1 31 9 31 1 32 10 32 1 33 10 33 1 34 11 34 1 35 11 35 1 36 12 36 1 37 12 37 1 38 13 38 1 39 13 39 1 40 14 40 1 41 14 41 1 42 15 42 1 43 15 43 1 44 16 44 1 45 16 45 1 46 17 46 1 47 17 47 1 48 18 48 1 49 18 49 1 50 18 50 1 51 19 51 1 52 19 52 1 53 19 53 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 32 31 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:55 2004 @MOLECULE 32 31 1 81 80 1 0 0 SMALL GASTEIGER @ATOM 1 N1 5.4159 -2.1394 3.1735 N.4 1 <1> 0.2411 2 C2 4.4726 -0.9902 3.3305 C.3 1 <1> -0.0018 3 C3 3.2278 -1.2330 2.4784 C.3 1 <1> 0.1180 4 O4 3.5905 -1.2384 1.0952 O.3 1 <1> -0.3842 5 C5 2.2109 -0.1214 2.7339 C.3 1 <1> 0.0786 6 O6 1.0277 -0.3733 1.9713 O.3 1 <1> -0.3768 7 C7 0.0542 0.6612 2.1357 C.3 1 <1> 0.0530 8 C8 -1.2009 0.3109 1.3378 C.3 1 <1> 0.0319 9 C9 -2.2224 1.4391 1.4738 C.3 1 <1> 0.2446 10 S10 -3.5753 1.2116 0.2031 S.3 1 <1> 0.6134 11 O11 -5.0134 1.0776 0.9586 O.3 1 <1> 0.4171 12 S12 -6.2991 0.6828 0.0378 S.3 1 <1> 0.6106 13 O13 -7.6703 0.9358 0.8821 O.3 1 <1> 0.3786 14 S14 -9.0161 0.1859 0.3498 S.3 1 <1> 0.2683 15 C15 -10.5253 1.0706 1.0105 C.3 1 <1> 0.1753 16 C16 -9.0205 -1.5858 0.9481 C.3 1 <1> 0.1753 17 C17 -9.0465 0.2126 -1.5198 C.3 1 <1> 0.1753 18 C18 -6.1889 -1.1201 -0.4464 C.3 1 <1> 0.2329 19 C19 -6.3113 1.7424 -1.5029 C.3 1 <1> 0.2329 20 O20 -3.6044 2.4992 -0.7961 O.3 1 <1> 0.3789 21 S21 -2.2135 2.8763 -1.5577 S.3 1 <1> 0.2683 22 C22 -2.5674 4.0868 -2.9385 C.3 1 <1> 0.1753 23 C23 -1.4519 1.3239 -2.2697 C.3 1 <1> 0.1753 24 C24 -1.0256 3.6510 -0.3388 C.3 1 <1> 0.1753 25 C25 -3.2451 -0.3393 -0.7882 C.3 1 <1> 0.2332 26 C26 6.5582 -1.9800 4.1246 C.3 1 <1> -0.0266 27 C27 7.5598 -3.1143 3.9124 C.3 1 <1> 0.0237 28 C28 8.6882 -2.9820 4.9070 C.2 1 <1> 0.0485 29 O29 9.6445 -3.7943 4.8826 O.co2 1 <1> -0.5462 30 O30 8.6698 -2.0598 5.7579 O.co2 1 <1> -0.5462 31 C31 5.9350 -2.1702 1.7719 C.3 1 <1> -0.0414 32 C32 4.6976 -3.4173 3.4672 C.3 1 <1> -0.0414 33 H33 4.1702 -0.8970 4.3840 H 1 <1> 0.0841 34 H34 4.9574 -0.0613 2.9959 H 1 <1> 0.0841 35 H35 2.7724 -2.1970 2.7488 H 1 <1> 0.0670 36 H36 2.8122 -1.3898 0.5719 H 1 <1> 0.2101 37 H37 1.9474 -0.0950 3.8015 H 1 <1> 0.0587 38 H38 2.6324 0.8473 2.4276 H 1 <1> 0.0587 39 H39 -0.2142 0.7554 3.1982 H 1 <1> 0.0561 40 H40 0.4572 1.6151 1.7647 H 1 <1> 0.0561 41 H41 -0.9452 0.1884 0.2750 H 1 <1> 0.0343 42 H42 -1.6429 -0.6183 1.7267 H 1 <1> 0.0343 43 H43 -2.6702 1.4178 2.4783 H 1 <1> 0.1027 44 H44 -1.7323 2.4088 1.3022 H 1 <1> 0.1027 45 H45 -11.4284 0.5586 0.6469 H 1 <1> 0.1054 46 H46 -10.5205 1.0504 2.1103 H 1 <1> 0.1054 47 H47 -10.5358 2.1113 0.6545 H 1 <1> 0.1054 48 H48 -9.9313 -2.0842 0.5848 H 1 <1> 0.1054 49 H49 -8.1408 -2.1166 0.5552 H 1 <1> 0.1054 50 H50 -9.0132 -1.6104 2.0478 H 1 <1> 0.1054 51 H51 -9.9572 -0.2951 -1.8705 H 1 <1> 0.1054 52 H52 -9.0546 1.2519 -1.8800 H 1 <1> 0.1054 53 H53 -8.1669 -0.3151 -1.9168 H 1 <1> 0.1054 54 H54 -5.2615 -1.2821 -1.0153 H 1 <1> 0.0989 55 H55 -6.1707 -1.7502 0.4550 H 1 <1> 0.0989 56 H56 -7.0481 -1.3923 -1.0770 H 1 <1> 0.0989 57 H57 -5.3833 1.5657 -2.0664 H 1 <1> 0.0989 58 H58 -7.1707 1.4750 -2.1353 H 1 <1> 0.0989 59 H59 -6.3655 2.8057 -1.2265 H 1 <1> 0.0989 60 H60 -1.6243 4.3359 -3.4469 H 1 <1> 0.1054 61 H61 -3.2578 3.6348 -3.6658 H 1 <1> 0.1054 62 H62 -3.0063 5.0076 -2.5268 H 1 <1> 0.1054 63 H63 -0.5145 1.5871 -2.7815 H 1 <1> 0.1054 64 H64 -1.2310 0.6102 -1.4624 H 1 <1> 0.1054 65 H65 -2.1404 0.8674 -2.9959 H 1 <1> 0.1054 66 H66 -0.0903 3.9022 -0.8605 H 1 <1> 0.1054 67 H67 -1.4619 4.5711 0.0772 H 1 <1> 0.1054 68 H68 -0.8040 2.9413 0.4718 H 1 <1> 0.1054 69 H69 -4.0449 -0.4655 -1.5327 H 1 <1> 0.0989 70 H70 -2.2806 -0.2528 -1.3099 H 1 <1> 0.0989 71 H71 -3.2342 -1.2148 -0.1224 H 1 <1> 0.0989 72 H72 7.0637 -1.0201 3.9429 H 1 <1> 0.0817 73 H73 6.1896 -2.0197 5.1602 H 1 <1> 0.0817 74 H74 7.0631 -4.0839 4.0645 H 1 <1> 0.0360 75 H75 7.9740 -3.0606 2.8948 H 1 <1> 0.0360 76 H76 5.0887 -2.2876 1.0791 H 1 <1> 0.0778 77 H77 6.4563 -1.2288 1.5442 H 1 <1> 0.0778 78 H78 6.6222 -3.0196 1.6450 H 1 <1> 0.0778 79 H79 4.3192 -3.3863 4.4996 H 1 <1> 0.0778 80 H80 3.8487 -3.5374 2.7781 H 1 <1> 0.0778 81 H81 5.3876 -4.2677 3.3641 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 14 16 1 16 14 17 1 17 12 18 1 18 12 19 1 19 10 20 1 20 20 21 1 21 21 22 1 22 21 23 1 23 21 24 1 24 10 25 1 25 1 26 1 26 26 27 1 27 27 28 1 28 28 29 1 29 28 30 1 30 1 31 1 31 1 32 1 32 2 33 1 33 2 34 1 34 3 35 1 35 4 36 1 36 5 37 1 37 5 38 1 38 7 39 1 39 7 40 1 40 8 41 1 41 8 42 1 42 9 43 1 43 9 44 1 44 15 45 1 45 15 46 1 46 15 47 1 47 16 48 1 48 16 49 1 49 16 50 1 50 17 51 1 51 17 52 1 52 17 53 1 53 18 54 1 54 18 55 1 55 18 56 1 56 19 57 1 57 19 58 1 58 19 59 1 59 22 60 1 60 22 61 1 61 22 62 1 62 23 63 1 63 23 64 1 64 23 65 1 65 24 66 1 66 24 67 1 67 24 68 1 68 25 69 1 69 25 70 1 70 25 71 1 71 26 72 1 72 26 73 1 73 27 74 1 74 27 75 1 75 31 76 1 76 31 77 1 77 31 78 1 78 32 79 1 79 32 80 1 80 32 81 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 44 43 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:55 2004 @MOLECULE 44 43 1 130 129 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -0.7630 3.5866 1.5403 S.3 1 <1> 0.4697 2 O2 0.5629 3.8833 2.4408 O.3 1 <1> 0.3267 3 S3 1.0895 5.4249 2.4971 S.3 1 <1> 0.2528 4 C4 2.9341 5.4426 2.8034 C.3 1 <1> 0.1822 5 C5 3.6490 4.7423 1.6487 C.3 1 <1> 0.0116 6 C6 5.1518 4.7126 1.9231 C.3 1 <1> -0.0469 7 C7 5.8717 4.0562 0.7459 C.3 1 <1> -0.0528 8 C8 7.3689 3.9820 1.0417 C.3 1 <1> -0.0531 9 C9 8.0950 3.3706 -0.1557 C.3 1 <1> -0.0531 10 C10 9.5854 3.2511 0.1591 C.3 1 <1> -0.0531 11 C11 10.3189 2.6854 -1.0562 C.3 1 <1> -0.0531 12 C12 11.8013 2.5197 -0.7247 C.3 1 <1> -0.0531 13 C13 12.5434 2.0005 -1.9554 C.3 1 <1> -0.0531 14 C14 14.0166 1.7881 -1.6098 C.3 1 <1> -0.0531 15 C15 14.7685 1.3159 -2.8533 C.3 1 <1> -0.0531 16 C16 16.2313 1.0564 -2.4961 C.3 1 <1> -0.0531 17 C17 16.9832 0.5842 -3.7397 C.3 1 <1> -0.0531 18 C18 18.4461 0.3247 -3.3825 C.3 1 <1> -0.0531 19 C19 19.1980 -0.1475 -4.6260 C.3 1 <1> -0.0533 20 C20 20.6608 -0.4069 -4.2688 C.3 1 <1> -0.0559 21 C21 21.4118 -0.8786 -5.5108 C.3 1 <1> -0.0653 22 C22 0.2188 6.3308 3.8820 C.3 1 <1> 0.1728 23 C23 0.7196 6.2696 0.8703 C.3 1 <1> 0.1728 24 O24 -1.5334 2.2739 2.1236 O.3 1 <1> 0.0490 25 C25 -2.6848 1.9384 1.3447 C.3 1 <1> 0.2370 26 C26 -3.3892 0.7349 1.9694 C.3 1 <1> 0.0119 27 C27 -4.5913 0.3459 1.1101 C.3 1 <1> -0.0474 28 C28 -5.3244 -0.8264 1.7607 C.3 1 <1> -0.0529 29 C29 -6.4975 -1.2473 0.8766 C.3 1 <1> -0.0531 30 C30 -7.2599 -2.3871 1.5507 C.3 1 <1> -0.0531 31 C31 -8.4033 -2.8411 0.6444 C.3 1 <1> -0.0531 32 C32 -9.1957 -3.9473 1.3395 C.3 1 <1> -0.0531 33 C33 -10.3088 -4.4354 0.4135 C.3 1 <1> -0.0531 34 C34 -11.1318 -5.5070 1.1270 C.3 1 <1> -0.0531 35 C35 -12.2141 -6.0301 0.1838 C.3 1 <1> -0.0531 36 C36 -13.0679 -7.0663 0.9132 C.3 1 <1> -0.0531 37 C37 -14.1503 -7.5894 -0.0300 C.3 1 <1> -0.0531 38 C38 -15.0041 -8.6257 0.6994 C.3 1 <1> -0.0531 39 C39 -16.0865 -9.1488 -0.2438 C.3 1 <1> -0.0531 40 C40 -16.9403 -10.1851 0.4855 C.3 1 <1> -0.0533 41 C41 -18.0227 -10.7081 -0.4577 C.3 1 <1> -0.0559 42 C42 -18.8753 -11.7431 0.2708 C.3 1 <1> -0.0653 43 C43 -1.9076 5.0636 1.6106 C.3 1 <1> 0.1934 44 C44 -0.2555 3.2751 -0.2324 C.3 1 <1> 0.1934 45 H45 3.2918 6.4809 2.8662 H 1 <1> 0.1088 46 H46 3.1621 4.9101 3.7385 H 1 <1> 0.1088 47 H47 3.2836 3.7090 1.5556 H 1 <1> 0.0331 48 H48 3.4690 5.2896 0.7117 H 1 <1> 0.0331 49 H49 5.5293 5.7387 2.0439 H 1 <1> 0.0267 50 H50 5.3533 4.1293 2.8336 H 1 <1> 0.0267 51 H51 5.4876 3.0365 0.5954 H 1 <1> 0.0265 52 H52 5.7180 4.6531 -0.1651 H 1 <1> 0.0265 53 H53 7.7645 4.9928 1.2197 H 1 <1> 0.0265 54 H54 7.5438 3.3499 1.9248 H 1 <1> 0.0265 55 H55 7.6935 2.3678 -0.3631 H 1 <1> 0.0265 56 H56 7.9681 4.0153 -1.0379 H 1 <1> 0.0265 57 H57 9.9978 4.2435 0.3937 H 1 <1> 0.0265 58 H58 9.7333 2.5723 1.0119 H 1 <1> 0.0265 59 H59 9.9011 1.7027 -1.3200 H 1 <1> 0.0265 60 H60 10.2193 3.3758 -1.9067 H 1 <1> 0.0265 61 H61 12.2293 3.4904 -0.4341 H 1 <1> 0.0265 62 H62 11.9216 1.7962 0.0951 H 1 <1> 0.0265 63 H63 12.1107 1.0409 -2.2746 H 1 <1> 0.0265 64 H64 12.4714 2.7344 -2.7716 H 1 <1> 0.0265 65 H65 14.4588 2.7341 -1.2642 H 1 <1> 0.0265 66 H66 14.1091 1.0223 -0.8256 H 1 <1> 0.0265 67 H67 14.3223 0.3825 -3.2270 H 1 <1> 0.0265 68 H68 14.7244 2.0909 -3.6326 H 1 <1> 0.0265 69 H69 16.6960 1.9837 -2.1298 H 1 <1> 0.0265 70 H70 16.2939 0.2752 -1.7242 H 1 <1> 0.0265 71 H71 16.5370 -0.3492 -4.1134 H 1 <1> 0.0265 72 H72 16.9391 1.3592 -4.5190 H 1 <1> 0.0265 73 H73 18.9108 1.2520 -3.0162 H 1 <1> 0.0265 74 H74 18.5087 -0.4564 -2.6106 H 1 <1> 0.0265 75 H75 18.7519 -1.0809 -4.9997 H 1 <1> 0.0265 76 H76 19.1539 0.6275 -5.4053 H 1 <1> 0.0265 77 H77 21.1255 0.5204 -3.9026 H 1 <1> 0.0263 78 H78 20.7234 -1.1880 -3.4969 H 1 <1> 0.0263 79 H79 22.4632 -1.0629 -5.2451 H 1 <1> 0.0230 80 H80 20.9680 -1.8128 -5.8853 H 1 <1> 0.0230 81 H81 21.3700 -0.1044 -6.2910 H 1 <1> 0.0230 82 H82 0.5796 7.3695 3.9130 H 1 <1> 0.1052 83 H83 -0.8667 6.3339 3.7040 H 1 <1> 0.1052 84 H84 0.4396 5.8461 4.8444 H 1 <1> 0.1052 85 H85 1.0779 7.3086 0.9167 H 1 <1> 0.1052 86 H86 1.2367 5.7487 0.0511 H 1 <1> 0.1052 87 H87 -0.3650 6.2726 0.6873 H 1 <1> 0.1052 88 H88 -3.3825 2.7885 1.3250 H 1 <1> 0.1073 89 H89 -2.3796 1.6799 0.3200 H 1 <1> 0.1073 90 H90 -2.6965 -0.1181 2.0196 H 1 <1> 0.0325 91 H91 -3.7416 0.9917 2.9792 H 1 <1> 0.0325 92 H92 -5.2829 1.1974 1.0289 H 1 <1> 0.0267 93 H93 -4.2515 0.0419 0.1091 H 1 <1> 0.0267 94 H94 -4.6389 -1.6793 1.8724 H 1 <1> 0.0265 95 H95 -5.7110 -0.5245 2.7452 H 1 <1> 0.0265 96 H96 -7.1809 -0.3973 0.7340 H 1 <1> 0.0265 97 H97 -6.1242 -1.5959 -0.0976 H 1 <1> 0.0265 98 H98 -6.5837 -3.2372 1.7236 H 1 <1> 0.0265 99 H99 -7.6794 -2.0411 2.5068 H 1 <1> 0.0265 100 H100 -9.0763 -1.9952 0.4408 H 1 <1> 0.0265 101 H101 -7.9976 -3.2333 -0.2998 H 1 <1> 0.0265 102 H102 -8.5309 -4.7920 1.5730 H 1 <1> 0.0265 103 H103 -9.6469 -3.5583 2.2642 H 1 <1> 0.0265 104 H104 -10.9692 -3.5963 0.1496 H 1 <1> 0.0265 105 H105 -9.8722 -4.8699 -0.4978 H 1 <1> 0.0265 106 H106 -10.4807 -6.3436 1.4205 H 1 <1> 0.0265 107 H107 -11.6133 -5.0763 2.0173 H 1 <1> 0.0265 108 H108 -12.8600 -5.2005 -0.1394 H 1 <1> 0.0265 109 H109 -11.7479 -6.5056 -0.6917 H 1 <1> 0.0265 110 H110 -12.4382 -7.9090 1.2346 H 1 <1> 0.0265 111 H111 -13.5502 -6.6039 1.7870 H 1 <1> 0.0265 112 H112 -14.7962 -6.7598 -0.3532 H 1 <1> 0.0265 113 H113 -13.6842 -8.0648 -0.9056 H 1 <1> 0.0265 114 H114 -14.3744 -9.4684 1.0208 H 1 <1> 0.0265 115 H115 -15.4864 -8.1633 1.5732 H 1 <1> 0.0265 116 H116 -16.7324 -8.3192 -0.5669 H 1 <1> 0.0265 117 H117 -15.6204 -9.6242 -1.1194 H 1 <1> 0.0265 118 H118 -16.3106 -11.0278 0.8068 H 1 <1> 0.0265 119 H119 -17.4226 -9.7228 1.3593 H 1 <1> 0.0265 120 H120 -18.6686 -9.8785 -0.7808 H 1 <1> 0.0263 121 H121 -17.5566 -11.1834 -1.3333 H 1 <1> 0.0263 122 H122 -19.6514 -12.1143 -0.4147 H 1 <1> 0.0230 123 H123 -18.2475 -12.5874 0.5918 H 1 <1> 0.0230 124 H124 -19.3596 -11.2824 1.1444 H 1 <1> 0.0230 125 H125 -1.3803 5.9444 1.2155 H 1 <1> 0.0865 126 H126 -2.8007 4.8756 0.9967 H 1 <1> 0.0865 127 H127 -2.2028 5.2602 2.6518 H 1 <1> 0.0865 128 H128 0.2633 4.1651 -0.6181 H 1 <1> 0.0865 129 H129 0.4267 2.4136 -0.2814 H 1 <1> 0.0865 130 H130 -1.1458 3.0841 -0.8494 H 1 <1> 0.0865 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 19 20 1 20 20 21 1 21 3 22 1 22 3 23 1 23 1 24 1 24 24 25 1 25 25 26 1 26 26 27 1 27 27 28 1 28 28 29 1 29 29 30 1 30 30 31 1 31 31 32 1 32 32 33 1 33 33 34 1 34 34 35 1 35 35 36 1 36 36 37 1 37 37 38 1 38 38 39 1 39 39 40 1 40 40 41 1 41 41 42 1 42 1 43 1 43 1 44 1 44 4 45 1 45 4 46 1 46 5 47 1 47 5 48 1 48 6 49 1 49 6 50 1 50 7 51 1 51 7 52 1 52 8 53 1 53 8 54 1 54 9 55 1 55 9 56 1 56 10 57 1 57 10 58 1 58 11 59 1 59 11 60 1 60 12 61 1 61 12 62 1 62 13 63 1 63 13 64 1 64 14 65 1 65 14 66 1 66 15 67 1 67 15 68 1 68 16 69 1 69 16 70 1 70 17 71 1 71 17 72 1 72 18 73 1 73 18 74 1 74 19 75 1 75 19 76 1 76 20 77 1 77 20 78 1 78 21 79 1 79 21 80 1 80 21 81 1 81 22 82 1 82 22 83 1 83 22 84 1 84 23 85 1 85 23 86 1 86 23 87 1 87 25 88 1 88 25 89 1 89 26 90 1 90 26 91 1 91 27 92 1 92 27 93 1 93 28 94 1 94 28 95 1 95 29 96 1 96 29 97 1 97 30 98 1 98 30 99 1 99 31 100 1 100 31 101 1 101 32 102 1 102 32 103 1 103 33 104 1 104 33 105 1 105 34 106 1 106 34 107 1 107 35 108 1 108 35 109 1 109 36 110 1 110 36 111 1 111 37 112 1 112 37 113 1 113 38 114 1 114 38 115 1 115 39 116 1 116 39 117 1 117 40 118 1 118 40 119 1 119 41 120 1 120 41 121 1 121 42 122 1 122 42 123 1 123 42 124 1 124 43 125 1 125 43 126 1 126 43 127 1 127 44 128 1 128 44 129 1 129 44 130 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 32 31 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:55 2004 @MOLECULE 32 31 1 84 83 1 0 0 SMALL GASTEIGER @ATOM 1 S1 4.6232 0.9271 0.9904 S.3 1 <1> 0.5867 2 O2 4.2156 2.2970 1.7740 O.3 1 <1> 0.4062 3 S3 3.7160 3.5513 0.8607 S.3 1 <1> 0.6108 4 O4 2.2873 3.1836 0.1675 O.3 1 <1> 0.3787 5 S5 1.8375 4.0771 -1.1194 S.3 1 <1> 0.2683 6 C6 0.0823 3.6431 -1.5968 C.3 1 <1> 0.1753 7 C7 2.9804 3.7206 -2.5559 C.3 1 <1> 0.1753 8 C8 1.9337 5.8927 -0.6820 C.3 1 <1> 0.1753 9 C9 3.5143 5.0660 1.9387 C.3 1 <1> 0.2395 10 C10 4.8897 5.6161 2.3053 C.3 1 <1> -0.0035 11 C11 4.9836 3.8974 -0.4698 C.3 1 <1> 0.2330 12 O12 4.6751 -0.3102 2.0503 O.3 1 <1> 0.4059 13 S13 5.4813 -1.6487 1.5864 S.3 1 <1> 0.6083 14 O14 5.0905 -2.8872 2.5714 O.3 1 <1> 0.3784 15 S15 6.1821 -4.0887 2.7183 S.3 1 <1> 0.2682 16 C16 5.3724 -5.5720 3.5189 C.3 1 <1> 0.1753 17 C17 7.6085 -3.5088 3.7794 C.3 1 <1> 0.1753 18 C18 6.8177 -4.5638 1.0250 C.3 1 <1> 0.1753 19 C19 7.3219 -1.3325 1.6827 C.3 1 <1> 0.2327 20 C20 5.0141 -2.0796 -0.1723 C.3 1 <1> 0.2327 21 C21 3.3512 0.5629 -0.3311 C.3 1 <1> 0.2349 22 C22 2.0582 0.0813 0.3254 C.3 1 <1> 0.0302 23 C23 1.0374 -0.2686 -0.7563 C.3 1 <1> 0.0529 24 O24 -0.1885 -0.6739 -0.1417 O.3 1 <1> -0.3773 25 C25 -1.1705 -1.0583 -1.1075 C.3 1 <1> 0.0710 26 C26 -2.4685 -1.4320 -0.3931 C.3 1 <1> 0.0710 27 O27 -3.4358 -1.8605 -1.3552 O.3 1 <1> -0.3774 28 C28 -4.6899 -2.1813 -0.7476 C.3 1 <1> 0.0498 29 C29 -5.6620 -2.6773 -1.8172 C.3 1 <1> -0.0062 30 C30 -7.0170 -2.9734 -1.1761 C.3 1 <1> 0.0463 31 O31 -7.9129 -3.4813 -2.1682 O.3 1 <1> -0.3949 32 C32 6.3032 1.1391 0.1970 C.3 1 <1> 0.2235 33 H33 -0.2131 4.2501 -2.4653 H 1 <1> 0.1054 34 H34 0.0191 2.5784 -1.8658 H 1 <1> 0.1054 35 H35 -0.5984 3.8597 -0.7604 H 1 <1> 0.1054 36 H36 2.6701 4.3272 -3.4195 H 1 <1> 0.1054 37 H37 4.0142 3.9830 -2.2869 H 1 <1> 0.1054 38 H38 2.9220 2.6560 -2.8265 H 1 <1> 0.1054 39 H39 1.6288 6.4881 -1.5552 H 1 <1> 0.1054 40 H40 1.2561 6.1131 0.1560 H 1 <1> 0.1054 41 H41 2.9657 6.1588 -0.4098 H 1 <1> 0.1054 42 H42 2.9550 5.8403 1.3932 H 1 <1> 0.1023 43 H43 2.9803 4.7981 2.8623 H 1 <1> 0.1023 44 H44 4.7622 6.5062 2.9389 H 1 <1> 0.0285 45 H45 5.4603 4.8586 2.8625 H 1 <1> 0.0285 46 H46 5.4351 5.9008 1.3935 H 1 <1> 0.0285 47 H47 5.9440 4.1445 0.0062 H 1 <1> 0.0989 48 H48 5.1159 3.0074 -1.1025 H 1 <1> 0.0989 49 H49 4.6589 4.7497 -1.0847 H 1 <1> 0.0989 50 H50 6.1153 -6.3776 3.6142 H 1 <1> 0.1054 51 H51 5.0046 -5.3037 4.5202 H 1 <1> 0.1054 52 H52 4.5382 -5.9261 2.8954 H 1 <1> 0.1054 53 H53 8.3399 -4.3250 3.8733 H 1 <1> 0.1054 54 H54 8.0971 -2.6423 3.3100 H 1 <1> 0.1054 55 H55 7.2445 -3.2370 4.7812 H 1 <1> 0.1054 56 H56 7.5532 -5.3745 1.1331 H 1 <1> 0.1054 57 H57 5.9859 -4.9162 0.3974 H 1 <1> 0.1054 58 H58 7.3049 -3.6990 0.5510 H 1 <1> 0.1054 59 H59 7.5769 -0.4959 1.0156 H 1 <1> 0.0989 60 H60 7.6037 -1.0680 2.7125 H 1 <1> 0.0989 61 H61 7.8737 -2.2281 1.3611 H 1 <1> 0.0989 62 H62 5.2810 -1.2392 -0.8299 H 1 <1> 0.0989 63 H63 5.5620 -2.9764 -0.4970 H 1 <1> 0.0989 64 H64 3.9307 -2.2571 -0.2398 H 1 <1> 0.0989 65 H65 3.1395 1.4760 -0.9068 H 1 <1> 0.1007 66 H66 3.7249 -0.2250 -1.0015 H 1 <1> 0.1007 67 H67 2.2583 -0.8158 0.9296 H 1 <1> 0.0342 68 H68 1.6440 0.8772 0.9617 H 1 <1> 0.0342 69 H69 0.8454 0.6120 -1.3868 H 1 <1> 0.0561 70 H70 1.4168 -1.0962 -1.3735 H 1 <1> 0.0561 71 H71 -1.3692 -0.2200 -1.7914 H 1 <1> 0.0583 72 H72 -0.8135 -1.9296 -1.6760 H 1 <1> 0.0583 73 H73 -2.2818 -2.2535 0.3142 H 1 <1> 0.0583 74 H74 -2.8639 -0.5573 0.1439 H 1 <1> 0.0583 75 H75 -4.5495 -2.9746 0.0013 H 1 <1> 0.0560 76 H76 -5.1130 -1.2853 -0.2700 H 1 <1> 0.0560 77 H77 -5.7944 -1.9041 -2.5883 H 1 <1> 0.0309 78 H78 -5.2750 -3.6001 -2.2739 H 1 <1> 0.0309 79 H79 -6.8982 -3.7275 -0.3842 H 1 <1> 0.0558 80 H80 -7.4398 -2.0498 -0.7540 H 1 <1> 0.0558 81 H81 -8.7526 -3.6630 -1.7627 H 1 <1> 0.2094 82 H82 6.2595 1.9754 -0.5162 H 1 <1> 0.0969 83 H83 7.0559 1.3640 0.9669 H 1 <1> 0.0969 84 H84 6.5814 0.2221 -0.3430 H 1 <1> 0.0969 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 5 7 1 7 5 8 1 8 3 9 1 9 9 10 1 10 3 11 1 11 1 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 15 17 1 17 15 18 1 18 13 19 1 19 13 20 1 20 1 21 1 21 21 22 1 22 22 23 1 23 23 24 1 24 24 25 1 25 25 26 1 26 26 27 1 27 27 28 1 28 28 29 1 29 29 30 1 30 30 31 1 31 1 32 1 32 6 33 1 33 6 34 1 34 6 35 1 35 7 36 1 36 7 37 1 37 7 38 1 38 8 39 1 39 8 40 1 40 8 41 1 41 9 42 1 42 9 43 1 43 10 44 1 44 10 45 1 45 10 46 1 46 11 47 1 47 11 48 1 48 11 49 1 49 16 50 1 50 16 51 1 51 16 52 1 52 17 53 1 53 17 54 1 54 17 55 1 55 18 56 1 56 18 57 1 57 18 58 1 58 19 59 1 59 19 60 1 60 19 61 1 61 20 62 1 62 20 63 1 63 20 64 1 64 21 65 1 65 21 66 1 66 22 67 1 67 22 68 1 68 23 69 1 69 23 70 1 70 25 71 1 71 25 72 1 72 26 73 1 73 26 74 1 74 28 75 1 75 28 76 1 76 29 77 1 77 29 78 1 78 30 79 1 79 30 80 1 80 31 81 1 81 32 82 1 82 32 83 1 83 32 84 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 84 81 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:55 2004 @MOLECULE 84 81 1 117 116 1 0 0 SMALL GASTEIGER @ATOM 1 S1 0.7746 2.6406 2.3520 S.3 1 <1> 0.3013 2 O2 1.8646 3.6232 3.0616 O.3 1 <1> 0.3607 3 S3 3.3886 3.5764 2.4853 S.3 1 <1> 0.3013 4 C4 3.8623 1.8049 2.1188 C.3 1 <1> 0.1941 5 C5 5.0720 1.7838 1.1856 C.3 1 <1> 0.0136 6 C6 5.4107 0.3385 0.8233 C.3 1 <1> -0.0468 7 C7 6.6419 0.3153 -0.0813 C.3 1 <1> -0.0528 8 C8 6.9594 -1.1273 -0.4724 C.3 1 <1> -0.0531 9 C9 8.2115 -1.1538 -1.3479 C.3 1 <1> -0.0531 10 C10 8.5086 -2.5925 -1.7683 C.3 1 <1> -0.0531 11 C11 9.7806 -2.6235 -2.6144 C.3 1 <1> -0.0531 12 C12 10.0581 -4.0571 -3.0645 C.3 1 <1> -0.0531 13 C13 11.3493 -4.0938 -3.8807 C.3 1 <1> -0.0531 14 C14 11.6081 -5.5212 -4.3607 C.3 1 <1> -0.0531 15 C15 12.9176 -5.5647 -5.1468 C.3 1 <1> -0.0531 16 C16 13.1598 -6.9852 -5.6549 C.3 1 <1> -0.0531 17 C17 14.4693 -7.0287 -6.4410 C.3 1 <1> -0.0533 18 C18 14.7115 -8.4493 -6.9491 C.3 1 <1> -0.0559 19 C19 16.0193 -8.4927 -7.7342 C.3 1 <1> -0.0653 20 C20 4.5592 4.2836 3.7605 C.3 1 <1> 0.1849 21 C21 3.4926 4.5870 0.9153 C.3 1 <1> 0.1849 22 C22 -0.9524 3.2554 2.7217 C.3 1 <1> 0.1941 23 C23 -1.9753 2.2812 2.1391 C.3 1 <1> 0.0136 24 C24 -3.3863 2.7972 2.4180 C.3 1 <1> -0.0468 25 C25 -4.4096 1.8054 1.8667 C.3 1 <1> -0.0528 26 C26 -5.8200 2.3384 2.1139 C.3 1 <1> -0.0531 27 C27 -6.8439 1.3302 1.5946 C.3 1 <1> -0.0531 28 C28 -8.2536 1.8790 1.8096 C.3 1 <1> -0.0531 29 C29 -9.2785 0.8556 1.3227 C.3 1 <1> -0.0531 30 C30 -10.6871 1.4190 1.5050 C.3 1 <1> -0.0531 31 C31 -11.7132 0.3817 1.0512 C.3 1 <1> -0.0531 32 C32 -13.1204 0.9583 1.2000 C.3 1 <1> -0.0531 33 C33 -14.1480 -0.0916 0.7799 C.3 1 <1> -0.0531 34 C34 -15.5536 0.4960 0.8974 C.3 1 <1> -0.0531 35 C35 -16.5813 -0.5538 0.4773 C.3 1 <1> -0.0533 36 C36 -17.9869 0.0338 0.5948 C.3 1 <1> -0.0559 37 C37 -19.0133 -1.0147 0.1752 C.3 1 <1> -0.0653 38 C38 0.9741 0.9045 3.0176 C.3 1 <1> 0.1849 39 C39 1.0516 2.6348 0.5026 C.3 1 <1> 0.1849 40 H40 4.1247 1.2879 3.0536 H 1 <1> 0.1112 41 H41 3.0245 1.2888 1.6273 H 1 <1> 0.1112 42 H42 4.8414 2.3373 0.2634 H 1 <1> 0.0332 43 H43 5.9389 2.2373 1.6884 H 1 <1> 0.0332 44 H44 5.6294 -0.2336 1.7369 H 1 <1> 0.0267 45 H45 4.5664 -0.1193 0.2872 H 1 <1> 0.0267 46 H46 6.4451 0.8965 -0.9942 H 1 <1> 0.0265 47 H47 7.5055 0.7375 0.4532 H 1 <1> 0.0265 48 H48 7.1441 -1.7267 0.4312 H 1 <1> 0.0265 49 H49 6.1191 -1.5535 -1.0400 H 1 <1> 0.0265 50 H50 8.0489 -0.5457 -2.2499 H 1 <1> 0.0265 51 H51 9.0704 -0.7636 -0.7823 H 1 <1> 0.0265 52 H52 8.6590 -3.2183 -0.8763 H 1 <1> 0.0265 53 H53 7.6736 -2.9864 -2.3663 H 1 <1> 0.0265 54 H54 9.6523 -1.9896 -3.5041 H 1 <1> 0.0265 55 H55 10.6335 -2.2659 -2.0189 H 1 <1> 0.0265 56 H56 10.1739 -4.7082 -2.1856 H 1 <1> 0.0265 57 H57 9.2299 -4.4180 -3.6920 H 1 <1> 0.0265 58 H58 11.2557 -3.4351 -4.7567 H 1 <1> 0.0265 59 H59 12.1947 -3.7695 -3.2562 H 1 <1> 0.0265 60 H60 11.6893 -6.1965 -3.4962 H 1 <1> 0.0265 61 H61 10.7881 -5.8486 -5.0167 H 1 <1> 0.0265 62 H62 12.8581 -4.8837 -6.0086 H 1 <1> 0.0265 63 H63 13.7539 -5.2724 -4.4948 H 1 <1> 0.0265 64 H64 13.2322 -7.6784 -4.8040 H 1 <1> 0.0265 65 H65 12.3365 -7.2897 -6.3177 H 1 <1> 0.0265 66 H66 14.4098 -6.3477 -7.3028 H 1 <1> 0.0265 67 H67 15.3056 -6.7364 -5.7890 H 1 <1> 0.0265 68 H68 14.7840 -9.1425 -6.0982 H 1 <1> 0.0263 69 H69 13.8882 -8.7538 -7.6119 H 1 <1> 0.0263 70 H70 16.1859 -9.5180 -8.0961 H 1 <1> 0.0230 71 H71 15.9614 -7.8133 -8.5973 H 1 <1> 0.0230 72 H72 16.8572 -8.2020 -7.0836 H 1 <1> 0.0230 73 H73 5.5846 4.2483 3.3639 H 1 <1> 0.1075 74 H74 4.2937 5.3294 3.9743 H 1 <1> 0.1075 75 H75 4.5118 3.6883 4.6842 H 1 <1> 0.1075 76 H76 4.5235 4.5502 0.5333 H 1 <1> 0.1075 77 H77 2.8142 4.1711 0.1559 H 1 <1> 0.1075 78 H78 3.2253 5.6333 1.1243 H 1 <1> 0.1075 79 H79 -1.1008 3.3189 3.8098 H 1 <1> 0.1112 80 H80 -1.1021 4.2445 2.2644 H 1 <1> 0.1112 81 H81 -1.8348 2.1991 1.0512 H 1 <1> 0.0332 82 H82 -1.8585 1.2930 2.6079 H 1 <1> 0.0332 83 H83 -3.5384 2.8997 3.5026 H 1 <1> 0.0267 84 H84 -3.5320 3.7698 1.9253 H 1 <1> 0.0267 85 H85 -4.2613 1.6795 0.7841 H 1 <1> 0.0265 86 H86 -4.3011 0.8361 2.3753 H 1 <1> 0.0265 87 H87 -5.9798 2.4846 3.1923 H 1 <1> 0.0265 88 H88 -5.9572 3.2913 1.5818 H 1 <1> 0.0265 89 H89 -6.6881 1.1607 0.5190 H 1 <1> 0.0265 90 H90 -6.7439 0.3814 2.1421 H 1 <1> 0.0265 91 H91 -8.4208 2.0686 2.8801 H 1 <1> 0.0265 92 H92 -8.3822 2.8107 1.2392 H 1 <1> 0.0265 93 H93 -9.1155 0.6430 0.2559 H 1 <1> 0.0265 94 H94 -9.1873 -0.0712 1.9081 H 1 <1> 0.0265 95 H95 -10.8614 1.6517 2.5658 H 1 <1> 0.0265 96 H96 -10.8069 2.3279 0.8971 H 1 <1> 0.0265 97 H97 -11.5431 0.1260 -0.0050 H 1 <1> 0.0265 98 H98 -11.6309 -0.5215 1.6736 H 1 <1> 0.0265 99 H99 -13.3016 1.2339 2.2494 H 1 <1> 0.0265 100 H100 -13.2312 1.8427 0.5555 H 1 <1> 0.0265 101 H101 -13.9724 -0.3884 -0.2646 H 1 <1> 0.0265 102 H102 -14.0734 -0.9705 1.4372 H 1 <1> 0.0265 103 H103 -15.7495 0.7890 1.9394 H 1 <1> 0.0265 104 H104 -15.6485 1.3710 0.2376 H 1 <1> 0.0265 105 H105 -16.4057 -0.8506 -0.5672 H 1 <1> 0.0265 106 H106 -16.5068 -1.4327 1.1345 H 1 <1> 0.0265 107 H107 -18.1828 0.3267 1.6368 H 1 <1> 0.0263 108 H108 -18.0818 0.9088 -0.0650 H 1 <1> 0.0263 109 H109 -20.0216 -0.5839 0.2627 H 1 <1> 0.0230 110 H110 -18.8403 -1.3119 -0.8696 H 1 <1> 0.0230 111 H111 -18.9413 -1.8940 0.8321 H 1 <1> 0.0230 112 H112 0.2354 0.2484 2.5339 H 1 <1> 0.1075 113 H113 1.9846 0.5313 2.7951 H 1 <1> 0.1075 114 H114 0.8025 0.8973 4.1041 H 1 <1> 0.1075 115 H115 0.3125 1.9698 0.0319 H 1 <1> 0.1075 116 H116 0.9258 3.6512 0.1013 H 1 <1> 0.1075 117 H117 2.0622 2.2645 0.2758 H 1 <1> 0.1075 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 3 20 1 20 3 21 1 21 1 22 1 22 22 23 1 23 23 24 1 24 24 25 1 25 25 26 1 26 26 27 1 27 27 28 1 28 28 29 1 29 29 30 1 30 30 31 1 31 31 32 1 32 32 33 1 33 33 34 1 34 34 35 1 35 35 36 1 36 36 37 1 37 1 38 1 38 1 39 1 39 4 40 1 40 4 41 1 41 5 42 1 42 5 43 1 43 6 44 1 44 6 45 1 45 7 46 1 46 7 47 1 47 8 48 1 48 8 49 1 49 9 50 1 50 9 51 1 51 10 52 1 52 10 53 1 53 11 54 1 54 11 55 1 55 12 56 1 56 12 57 1 57 13 58 1 58 13 59 1 59 14 60 1 60 14 61 1 61 15 62 1 62 15 63 1 63 16 64 1 64 16 65 1 65 17 66 1 66 17 67 1 67 18 68 1 68 18 69 1 69 19 70 1 70 19 71 1 71 19 72 1 72 20 73 1 73 20 74 1 74 20 75 1 75 21 76 1 76 21 77 1 77 21 78 1 78 22 79 1 79 22 80 1 80 23 81 1 81 23 82 1 82 24 83 1 83 24 84 1 84 25 85 1 85 25 86 1 86 26 87 1 87 26 88 1 88 27 89 1 89 27 90 1 90 28 91 1 91 28 92 1 92 29 93 1 93 29 94 1 94 30 95 1 95 30 96 1 96 31 97 1 97 31 98 1 98 32 99 1 99 32 100 1 100 33 101 1 101 33 102 1 102 34 103 1 103 34 104 1 104 35 105 1 105 35 106 1 106 36 107 1 107 36 108 1 108 37 109 1 109 37 110 1 110 37 111 1 111 38 112 1 112 38 113 1 113 38 114 1 114 39 115 1 115 39 116 1 116 39 117 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 30 34 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:55 2004 @MOLECULE 30 34 1 57 61 1 0 0 SMALL GASTEIGER @ATOM 1 N1 5.8672 0.0642 0.9895 N.ar 1 <1> -0.2893 2 C2 4.5639 0.3390 1.1365 C.ar 1 <1> 0.0225 3 C3 3.9781 1.4025 0.4395 C.ar 1 <1> 0.0036 4 C4 4.7733 2.1762 -0.4144 C.ar 1 <1> -0.0435 5 C5 6.1316 1.8640 -0.5466 C.ar 1 <1> -0.0361 6 C6 6.6531 0.7868 0.1797 C.ar 1 <1> 0.0151 7 C7 2.5385 1.7046 0.6030 C.2 1 <1> -0.0324 8 C8 2.0380 2.5781 1.4874 C.2 1 <1> -0.0786 9 C9 0.5329 2.6370 1.3817 C.3 1 <1> -0.0302 10 C10 0.1221 1.4216 0.5297 C.3 1 <1> -0.0247 11 C11 -1.1044 1.2208 -0.3797 C.3 1 <1> -0.0301 12 C12 -1.1483 -0.2053 -0.9593 C.3 1 <1> -0.0285 13 C13 -2.3486 -0.3732 -1.9094 C.3 1 <1> -0.0078 14 C14 -2.4590 -1.8905 -2.1487 C.3 1 <1> -0.0413 15 C15 -3.6985 -2.2281 -2.9981 C.3 1 <1> -0.0258 16 C16 -4.9847 -1.6739 -2.3578 C.3 1 <1> 0.0590 17 C17 -4.8795 -0.1564 -2.1189 C.3 1 <1> -0.0051 18 C18 -3.6266 0.2177 -1.3637 C.2 1 <1> -0.0648 19 C19 -3.6513 1.0680 -0.3284 C.2 1 <1> -0.0839 20 C20 -2.4032 1.5175 0.3929 C.3 1 <1> -0.0311 21 O21 -6.0917 -1.9374 -3.2239 O.3 1 <1> -0.3915 22 C22 -1.9893 0.2926 -3.2346 C.3 1 <1> -0.0556 23 C23 0.1598 -0.5556 -1.6926 C.3 1 <1> -0.0483 24 C24 1.3864 -0.3548 -0.7832 C.3 1 <1> -0.0430 25 C25 1.4302 1.0713 -0.2036 C.3 1 <1> -0.0026 26 C26 1.5235 1.8557 -1.5092 C.3 1 <1> -0.0552 27 H27 0.0241 0.6235 1.2625 H 1 <1> 0.0315 28 H28 -1.0329 1.9229 -1.2078 H 1 <1> 0.0310 29 H29 -1.2704 -0.9027 -0.1332 H 1 <1> 0.0312 30 H30 -5.1548 -2.1744 -1.4068 H 1 <1> 0.0596 31 H31 3.9583 -0.2671 1.8005 H 1 <1> 0.0916 32 H32 4.3435 3.0050 -0.9652 H 1 <1> 0.0644 33 H33 6.7694 2.4471 -1.2010 H 1 <1> 0.0687 34 H34 7.7032 0.5347 0.0860 H 1 <1> 0.0909 35 H35 2.6340 3.1641 2.1854 H 1 <1> 0.0576 36 H36 0.0703 2.5670 2.3772 H 1 <1> 0.0311 37 H37 0.2141 3.5649 0.8844 H 1 <1> 0.0311 38 H38 -1.5640 -2.2428 -2.6824 H 1 <1> 0.0274 39 H39 -2.5472 -2.4079 -1.1821 H 1 <1> 0.0274 40 H40 -3.5880 -1.7823 -3.9976 H 1 <1> 0.0290 41 H41 -3.7956 -3.3204 -3.0833 H 1 <1> 0.0290 42 H42 -4.8628 0.3611 -3.0894 H 1 <1> 0.0335 43 H43 -5.7472 0.1771 -1.5309 H 1 <1> 0.0335 44 H44 -4.6136 1.4516 0.0075 H 1 <1> 0.0572 45 H45 -2.4588 2.6042 0.5540 H 1 <1> 0.0310 46 H46 -2.3461 0.9974 1.3604 H 1 <1> 0.0310 47 H47 -6.1543 -2.8741 -3.3696 H 1 <1> 0.2098 48 H48 -1.9069 1.3784 -3.0791 H 1 <1> 0.0238 49 H49 -1.0247 -0.0914 -3.5979 H 1 <1> 0.0238 50 H50 -2.7754 0.0960 -3.9784 H 1 <1> 0.0238 51 H51 0.1300 -1.6092 -2.0073 H 1 <1> 0.0269 52 H52 0.2698 0.0956 -2.5723 H 1 <1> 0.0269 53 H53 1.3404 -1.0679 0.0530 H 1 <1> 0.0274 54 H54 2.3037 -0.5203 -1.3672 H 1 <1> 0.0274 55 H55 2.4625 1.5931 -2.0184 H 1 <1> 0.0238 56 H56 0.6773 1.5979 -2.1630 H 1 <1> 0.0238 57 H57 1.5198 2.9354 -1.2992 H 1 <1> 0.0238 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 1 ar 7 3 7 1 8 7 8 2 9 8 9 1 10 9 10 1 11 10 27 1 12 10 11 1 13 11 28 1 14 11 12 1 15 12 29 1 16 12 13 1 17 13 14 1 18 14 15 1 19 15 16 1 20 16 30 1 21 16 17 1 22 17 18 1 23 18 13 1 24 18 19 2 25 19 20 1 26 20 11 1 27 16 21 1 28 13 22 1 29 12 23 1 30 23 24 1 31 24 25 1 32 25 7 1 33 25 10 1 34 25 26 1 35 2 31 1 36 4 32 1 37 5 33 1 38 6 34 1 39 8 35 1 40 9 36 1 41 9 37 1 42 14 38 1 43 14 39 1 44 15 40 1 45 15 41 1 46 17 42 1 47 17 43 1 48 19 44 1 49 20 45 1 50 20 46 1 51 21 47 1 52 22 48 1 53 22 49 1 54 22 50 1 55 23 51 1 56 23 52 1 57 24 53 1 58 24 54 1 59 26 55 1 60 26 56 1 61 26 57 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 36 38 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:55 2004 @MOLECULE 36 38 1 69 71 1 0 0 SMALL GASTEIGER @ATOM 1 O1 -6.6625 0.2359 -0.5008 O.3 1 <1> -0.3480 2 C2 -7.9792 -0.1846 -0.1343 C.3 1 <1> 0.0911 3 C3 -8.9294 1.0221 -0.0221 C.3 1 <1> -0.0200 4 C4 -8.3898 2.0095 1.0293 C.3 1 <1> -0.0179 5 C5 -6.8828 2.0669 1.1065 C.ar 1 <1> -0.0036 6 C6 -6.1242 1.1769 0.3368 C.ar 1 <1> 0.0840 7 C7 -4.7260 1.2162 0.3962 C.ar 1 <1> 0.0090 8 C8 -4.0865 2.1455 1.2253 C.ar 1 <1> 0.0943 9 C9 -4.8451 3.0355 1.9950 C.ar 1 <1> 0.0702 10 C10 -6.2433 2.9962 1.9356 C.ar 1 <1> -0.0239 11 C11 -4.1690 4.0179 2.8715 C.2 1 <1> 0.1537 12 O12 -2.9405 4.0710 2.9029 O.2 1 <1> -0.3372 13 C13 -4.9873 4.9549 3.7273 C.3 1 <1> 0.0072 14 O14 -2.7182 2.1840 1.2835 O.3 1 <1> -0.3546 15 C15 -1.9856 1.2614 0.4729 C.3 1 <1> 0.0439 16 C16 -0.4875 1.4804 0.6791 C.3 1 <1> -0.0318 17 C17 0.2954 0.5252 -0.2206 C.3 1 <1> -0.0494 18 C18 1.7929 0.7129 0.0182 C.3 1 <1> -0.0318 19 C19 2.5769 -0.2102 -0.9134 C.3 1 <1> 0.0439 20 O20 3.9769 -0.0654 -0.6605 O.3 1 <1> -0.3554 21 C21 4.8458 -0.8256 -1.3981 C.ar 1 <1> 0.0833 22 C22 6.2248 -0.7233 -1.1793 C.ar 1 <1> 0.0225 23 C23 7.1126 -1.5002 -1.9331 C.ar 1 <1> 0.0940 24 C24 6.6215 -2.3793 -2.9057 C.ar 1 <1> 0.0700 25 C25 5.2425 -2.4816 -3.1245 C.ar 1 <1> -0.0271 26 C26 4.3546 -1.7047 -2.3707 C.ar 1 <1> -0.0176 27 C27 7.5601 -3.2006 -3.7025 C.2 1 <1> 0.1537 28 O28 8.7696 -3.1331 -3.4897 O.2 1 <1> -0.3372 29 C29 7.0328 -4.1214 -4.7768 C.3 1 <1> 0.0072 30 O30 8.4621 -1.4002 -1.7190 O.3 1 <1> -0.3696 31 C31 6.7545 0.2249 -0.1303 C.3 1 <1> -0.0183 32 C32 6.8993 -0.5152 1.1986 C.3 1 <1> -0.0508 33 C33 7.3922 0.4539 2.2694 C.3 1 <1> -0.0649 34 C34 -8.5094 -1.1656 -1.1524 C.2 1 <1> 0.0694 35 O35 -8.6108 -0.8354 -2.3225 O.co2 1 <1> -0.5441 36 O36 -8.8632 -2.3805 -0.7765 O.co2 1 <1> -0.5441 37 H37 -7.9334 -0.6953 0.8388 H 1 <1> 0.0609 38 H38 -8.9942 1.5364 -0.9922 H 1 <1> 0.0294 39 H39 -9.9280 0.6820 0.2895 H 1 <1> 0.0294 40 H40 -8.7507 3.0188 0.7822 H 1 <1> 0.0327 41 H41 -8.7642 1.7092 2.0190 H 1 <1> 0.0327 42 H42 -4.1386 0.5271 -0.1998 H 1 <1> 0.0751 43 H43 -6.8307 3.6853 2.5316 H 1 <1> 0.0720 44 H44 -4.3073 5.6017 4.3012 H 1 <1> 0.0352 45 H45 -5.6265 5.5834 3.0898 H 1 <1> 0.0352 46 H46 -5.6084 4.3773 4.4277 H 1 <1> 0.0352 47 H47 -2.2376 0.2301 0.7609 H 1 <1> 0.0528 48 H48 -2.2265 1.4241 -0.5880 H 1 <1> 0.0528 49 H49 -0.2221 2.5150 0.4163 H 1 <1> 0.0285 50 H50 -0.2220 1.2799 1.7276 H 1 <1> 0.0285 51 H51 0.0250 -0.5147 0.0147 H 1 <1> 0.0267 52 H52 0.0735 0.7408 -1.2761 H 1 <1> 0.0267 53 H53 2.0764 1.7548 -0.1917 H 1 <1> 0.0285 54 H54 2.0391 0.4599 1.0600 H 1 <1> 0.0285 55 H55 2.2886 -1.2560 -0.7315 H 1 <1> 0.0528 56 H56 2.3748 0.0578 -1.9609 H 1 <1> 0.0528 57 H57 4.8622 -3.1623 -3.8775 H 1 <1> 0.0717 58 H58 3.2868 -1.7838 -2.5401 H 1 <1> 0.0728 59 H59 7.8791 -4.6401 -5.2510 H 1 <1> 0.0352 60 H60 6.3583 -4.8683 -4.3328 H 1 <1> 0.0352 61 H61 6.4966 -3.5387 -5.5403 H 1 <1> 0.0352 62 H62 8.6198 -0.7642 -1.0312 H 1 <1> 0.1959 63 H63 7.7405 0.6054 -0.4352 H 1 <1> 0.0327 64 H64 6.0541 1.0625 0.0032 H 1 <1> 0.0327 65 H65 5.9249 -0.9214 1.5074 H 1 <1> 0.0267 66 H66 7.6295 -1.3311 1.0935 H 1 <1> 0.0267 67 H67 7.4937 -0.0865 3.2221 H 1 <1> 0.0230 68 H68 8.3726 0.8622 1.9831 H 1 <1> 0.0230 69 H69 6.6680 1.2719 2.3970 H 1 <1> 0.0230 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 1 1 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 5 ar 12 9 11 1 13 11 12 2 14 11 13 1 15 8 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 26 21 ar 29 24 27 1 30 27 28 2 31 27 29 1 32 23 30 1 33 22 31 1 34 31 32 1 35 32 33 1 36 2 34 1 37 34 35 1 38 34 36 1 39 2 37 1 40 3 38 1 41 3 39 1 42 4 40 1 43 4 41 1 44 7 42 1 45 10 43 1 46 13 44 1 47 13 45 1 48 13 46 1 49 15 47 1 50 15 48 1 51 16 49 1 52 16 50 1 53 17 51 1 54 17 52 1 55 18 53 1 56 18 54 1 57 19 55 1 58 19 56 1 59 25 57 1 60 26 58 1 61 29 59 1 62 29 60 1 63 29 61 1 64 30 62 1 65 31 63 1 66 31 64 1 67 32 65 1 68 32 66 1 69 33 67 1 70 33 68 1 71 33 69 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 34 37 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:55 2004 @MOLECULE 34 37 1 50 53 1 0 0 SMALL GASTEIGER @ATOM 1 I1 -7.1747 2.7517 2.8653 I 1 <1> -0.1436 2 C2 -6.5591 1.6293 1.2006 C.ar 1 <1> 0.0125 3 C3 -7.3747 0.6037 0.7075 C.ar 1 <1> 0.0542 4 C4 -6.9643 -0.1446 -0.4024 C.ar 1 <1> -0.0299 5 C5 -5.7384 0.1327 -1.0191 C.ar 1 <1> -0.0485 6 C6 -4.9229 1.1583 -0.5259 C.ar 1 <1> -0.0192 7 C7 -5.3332 1.9065 0.5839 C.ar 1 <1> -0.0411 8 C8 -3.6007 1.4574 -1.1911 C.3 1 <1> 0.0528 9 N9 -2.5497 0.6245 -0.5888 N.pl3 1 <1> -0.3043 10 C10 -1.2104 0.7478 -1.0285 C.ar 1 <1> 0.1445 11 N11 -0.8963 1.6147 -2.0008 N.ar 1 <1> -0.2480 12 C12 0.3658 1.7464 -2.4313 C.ar 1 <1> 0.0835 13 N13 1.3503 1.0108 -1.8974 N.ar 1 <1> -0.2452 14 C14 1.1049 0.1254 -0.9219 C.ar 1 <1> 0.1632 15 N15 1.9036 -0.7732 -0.1758 N.pl3 1 <1> -0.2214 16 C16 1.0879 -1.4280 0.6934 C.2 1 <1> 0.0871 17 N17 -0.1566 -1.0116 0.5512 N.2 1 <1> -0.2764 18 C18 -0.2037 -0.0350 -0.4509 C.ar 1 <1> 0.1259 19 C19 3.3544 -0.9645 -0.3150 C.3 1 <1> 0.1829 20 O20 4.0007 0.3044 -0.4454 O.3 1 <1> -0.3329 21 C21 5.2559 0.1121 -1.1030 C.3 1 <1> 0.1665 22 C22 5.0443 -1.1357 -1.9804 C.3 1 <1> 0.1216 23 C23 3.6593 -1.7094 -1.6280 C.3 1 <1> 0.1339 24 O24 3.7135 -3.1243 -1.4277 O.3 1 <1> -0.3841 25 O25 6.0468 -2.1053 -1.6648 O.3 1 <1> -0.3858 26 C26 5.6445 1.3157 -1.9278 C.2 1 <1> 0.2248 27 O27 4.8408 1.8030 -2.7213 O.2 1 <1> -0.3356 28 N28 6.8558 1.8489 -1.7964 N.am 1 <1> -0.3000 29 C29 7.2911 2.9179 -2.7068 C.3 1 <1> 0.0149 30 N30 -8.6023 0.3260 1.3250 N.pl3 1 <1> -0.3397 31 H31 3.7783 -1.5099 0.5256 H 1 <1> 0.0928 32 H32 6.0659 -0.0295 -0.3905 H 1 <1> 0.0738 33 H33 5.0514 -0.8401 -3.0275 H 1 <1> 0.0653 34 H34 2.9248 -1.4795 -2.3969 H 1 <1> 0.0671 35 H35 -7.5957 -0.9387 -0.7842 H 1 <1> 0.0673 36 H36 -5.4206 -0.4466 -1.8784 H 1 <1> 0.0654 37 H37 -4.7017 2.7005 0.9658 H 1 <1> 0.0660 38 H38 -3.6636 1.2295 -2.2654 H 1 <1> 0.0570 39 H39 -3.3418 2.5167 -1.0469 H 1 <1> 0.0570 40 H40 -2.7882 -0.0488 0.1533 H 1 <1> 0.1788 41 H41 0.5926 2.4552 -3.2195 H 1 <1> 0.1142 42 H42 1.4142 -2.1861 1.4039 H 1 <1> 0.1020 43 H43 3.9029 -3.5471 -2.2571 H 1 <1> 0.2101 44 H44 6.9004 -1.7498 -1.8828 H 1 <1> 0.2100 45 H45 7.4705 1.5226 -1.0783 H 1 <1> 0.1785 46 H46 8.3132 3.2231 -2.4380 H 1 <1> 0.0478 47 H47 7.2878 2.5517 -3.7440 H 1 <1> 0.0478 48 H48 6.6219 3.7858 -2.6133 H 1 <1> 0.0478 49 H49 -8.9042 0.8765 2.1415 H 1 <1> 0.1695 50 H50 -9.2023 -0.4285 0.9622 H 1 <1> 0.1695 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 1 16 15 16 1 17 16 17 2 18 17 18 1 19 18 10 ar 20 18 14 ar 21 15 19 1 22 19 31 1 23 19 20 1 24 20 21 1 25 21 32 1 26 21 22 1 27 22 33 1 28 22 23 1 29 23 34 1 30 23 19 1 31 23 24 1 32 22 25 1 33 21 26 1 34 26 27 2 35 26 28 1 36 28 29 1 37 3 30 1 38 4 35 1 39 5 36 1 40 7 37 1 41 8 38 1 42 8 39 1 43 9 40 1 44 12 41 1 45 16 42 1 46 24 43 1 47 25 44 1 48 28 45 1 49 29 46 1 50 29 47 1 51 29 48 1 52 30 49 1 53 30 50 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 16 17 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:55 2004 @MOLECULE 16 17 1 23 24 1 0 0 SMALL GASTEIGER @ATOM 1 BR1 1.2889 2.1463 -1.5357 Br 1 <1> -0.0250 2 C2 1.7397 0.8422 -0.2588 C.2 1 <1> 0.1167 3 C3 0.7887 0.1676 0.4016 C.2 1 <1> 0.0732 4 N4 1.1461 -0.7996 1.3486 N.2 1 <1> -0.2660 5 C5 2.4158 -1.0573 1.6010 C.2 1 <1> 0.1798 6 N6 3.4167 -0.3994 0.9568 N.am 1 <1> -0.2390 7 C7 3.1546 0.5323 0.0446 C.2 1 <1> 0.2501 8 O8 4.0664 1.1222 -0.5330 O.2 1 <1> -0.3275 9 N9 2.7305 -2.0027 2.5266 N.pl3 1 <1> -0.3252 10 C10 -0.6395 0.4451 0.1300 C.ar 1 <1> 0.0104 11 C11 -1.4308 -0.5181 -0.5073 C.ar 1 <1> -0.0127 12 C12 -2.7818 -0.2557 -0.7642 C.ar 1 <1> 0.1158 13 C13 -3.3414 0.9700 -0.3840 C.ar 1 <1> -0.0230 14 C14 -2.5501 1.9332 0.2533 C.ar 1 <1> -0.0521 15 C15 -1.1991 1.6707 0.5103 C.ar 1 <1> -0.0449 16 F16 -3.5448 -1.1844 -1.3787 F 1 <1> -0.2275 17 H17 4.3677 -0.6204 1.1731 H 1 <1> 0.1985 18 H18 1.9819 -2.5082 3.0215 H 1 <1> 0.1654 19 H19 3.7175 -2.2132 2.7327 H 1 <1> 0.1654 20 H20 -0.9974 -1.4671 -0.8018 H 1 <1> 0.0686 21 H21 -4.3874 1.1733 -0.5831 H 1 <1> 0.0679 22 H22 -2.9834 2.8822 0.5478 H 1 <1> 0.0653 23 H23 -0.5864 2.4165 1.0038 H 1 <1> 0.0660 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 6 1 6 6 7 1 7 7 2 1 8 7 8 2 9 5 9 1 10 3 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 10 ar 17 12 16 1 18 6 17 1 19 9 18 1 20 9 19 1 21 11 20 1 22 13 21 1 23 14 22 1 24 15 23 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 17 17 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:55 2004 @MOLECULE 17 17 1 33 33 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -0.7691 0.3525 -0.8427 S.2 1 <1> -0.1241 2 C2 -0.3469 -0.5641 0.5378 C.2 1 <1> 0.1592 3 N3 0.9550 -0.6578 0.9197 N.am 1 <1> -0.2201 4 N4 1.9581 -0.1575 0.0978 N.am 1 <1> -0.2030 5 C5 3.2349 -0.3180 0.4338 C.2 1 <1> 0.2437 6 O6 3.5377 -1.0710 1.3581 O.2 1 <1> -0.3328 7 C7 4.2915 0.4095 -0.3043 C.ar 1 <1> 0.0513 8 C8 3.9950 1.5988 -0.9809 C.ar 1 <1> -0.0223 9 C9 5.0214 2.2581 -1.6679 C.ar 1 <1> 0.0170 10 N10 6.2653 1.7600 -1.6779 N.ar 1 <1> -0.2886 11 C11 6.5843 0.6247 -1.0415 C.ar 1 <1> 0.0170 12 C12 5.6022 -0.0813 -0.3364 C.ar 1 <1> -0.0223 13 N13 -1.3131 -1.1993 1.2538 N.am 1 <1> -0.3174 14 C14 -2.7307 -0.9106 0.9931 C.3 1 <1> 0.0201 15 C15 -3.6014 -1.7478 1.9289 C.3 1 <1> -0.0346 16 C16 -5.0743 -1.4333 1.6715 C.3 1 <1> -0.0542 17 C17 -5.9439 -2.2701 2.6055 C.3 1 <1> -0.0652 18 H18 1.1906 -1.0866 1.7918 H 1 <1> 0.1988 19 H19 1.7198 0.3231 -0.7461 H 1 <1> 0.2074 20 H20 2.9888 2.0019 -0.9730 H 1 <1> 0.0701 21 H21 4.8078 3.1800 -2.1966 H 1 <1> 0.0915 22 H22 7.6022 0.2532 -1.0726 H 1 <1> 0.0915 23 H23 5.8546 -1.0002 0.1803 H 1 <1> 0.0701 24 H24 -1.0592 -1.8628 1.9576 H 1 <1> 0.1684 25 H25 -2.9341 0.1548 1.1757 H 1 <1> 0.0501 26 H26 -2.9783 -1.1667 -0.0476 H 1 <1> 0.0501 27 H27 -3.4279 -2.8178 1.7421 H 1 <1> 0.0283 28 H28 -3.3634 -1.5064 2.9753 H 1 <1> 0.0283 29 H29 -5.2675 -0.3678 1.8646 H 1 <1> 0.0263 30 H30 -5.3317 -1.6785 0.6306 H 1 <1> 0.0263 31 H31 -7.0019 -2.0378 2.4138 H 1 <1> 0.0230 32 H32 -5.7728 -3.3405 2.4187 H 1 <1> 0.0230 33 H33 -5.7086 -2.0298 3.6528 H 1 <1> 0.0230 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 11 ar 11 11 12 ar 12 12 7 ar 13 2 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 3 18 1 19 4 19 1 20 8 20 1 21 9 21 1 22 11 22 1 23 12 23 1 24 13 24 1 25 14 25 1 26 14 26 1 27 15 27 1 28 15 28 1 29 16 29 1 30 16 30 1 31 17 31 1 32 17 32 1 33 17 33 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 28 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:55 2004 @MOLECULE 26 28 1 46 48 1 0 0 SMALL GASTEIGER @ATOM 1 O1 -2.0976 2.5792 1.1028 O.3 1 <1> -0.3528 2 C2 -0.6682 2.6147 1.1272 C.3 1 <1> 0.0529 3 C3 -0.0867 1.9526 -0.1357 C.3 1 <1> 0.0217 4 C4 -0.5662 0.4924 -0.2323 C.3 1 <1> -0.0088 5 C5 -1.9550 0.2662 0.3158 C.ar 1 <1> 0.0024 6 C6 -2.6230 1.3239 0.9443 C.ar 1 <1> 0.0879 7 C7 -3.9111 1.1315 1.4581 C.ar 1 <1> 0.0146 8 C8 -4.5310 -0.1185 1.3434 C.ar 1 <1> 0.1109 9 C9 -3.8629 -1.1761 0.7149 C.ar 1 <1> 0.1091 10 C10 -2.5749 -0.9838 0.2011 C.ar 1 <1> -0.0071 11 O11 -4.4696 -2.3993 0.6026 O.3 1 <1> -0.3547 12 C12 -3.7395 -3.4556 -0.0268 C.3 1 <1> 0.0332 13 O13 -5.7915 -0.3067 1.8461 O.3 1 <1> -0.3547 14 C14 -6.4432 0.8088 2.4591 C.3 1 <1> 0.0332 15 C15 1.4221 1.9993 -0.0953 C.2 1 <1> 0.0345 16 C16 2.0997 2.6559 -1.0468 C.2 1 <1> 0.0187 17 C17 3.5776 2.7336 -1.0562 C.2 1 <1> 0.2104 18 C18 4.3012 2.0505 0.0394 C.2 1 <1> 0.1827 19 C19 3.6349 1.3907 0.9965 C.2 1 <1> 0.1830 20 C20 2.1566 1.3199 0.9952 C.2 1 <1> 0.2136 21 O21 1.5536 0.7118 1.8782 O.2 1 <1> -0.3298 22 O22 4.3359 0.7693 1.9962 O.3 1 <1> -0.3404 23 C23 3.5958 0.0762 3.0045 C.3 1 <1> 0.0363 24 O24 5.6701 2.0933 0.0753 O.3 1 <1> -0.3404 25 C25 6.3469 2.8083 -0.9618 C.3 1 <1> 0.0363 26 O26 4.1804 3.3417 -1.9392 O.2 1 <1> -0.3301 27 H27 -0.3269 3.6597 1.1640 H 1 <1> 0.0536 28 H28 -0.3018 2.0693 2.0093 H 1 <1> 0.0536 29 H29 -0.4237 2.5059 -1.0247 H 1 <1> 0.0388 30 H30 -0.5700 0.1915 -1.2903 H 1 <1> 0.0337 31 H31 0.1268 -0.1450 0.3364 H 1 <1> 0.0337 32 H32 -4.4284 1.9504 1.9447 H 1 <1> 0.0775 33 H33 -2.0576 -1.8027 -0.2855 H 1 <1> 0.0755 34 H34 -4.3607 -4.3634 -0.0376 H 1 <1> 0.0493 35 H35 -3.4944 -3.1770 -1.0623 H 1 <1> 0.0493 36 H36 -2.8162 -3.6601 0.5351 H 1 <1> 0.0493 37 H37 -7.4382 0.4950 2.8078 H 1 <1> 0.0493 38 H38 -5.8559 1.1594 3.3206 H 1 <1> 0.0493 39 H39 -6.5600 1.6228 1.7286 H 1 <1> 0.0493 40 H40 1.5429 3.1500 -1.8416 H 1 <1> 0.0774 41 H41 4.2995 -0.3636 3.7266 H 1 <1> 0.0497 42 H42 2.9330 0.7777 3.5322 H 1 <1> 0.0497 43 H43 3.0020 -0.7289 2.5472 H 1 <1> 0.0497 44 H44 7.4316 2.7476 -0.7895 H 1 <1> 0.0497 45 H45 6.1140 2.3611 -1.9394 H 1 <1> 0.0497 46 H46 6.0410 3.8648 -0.9503 H 1 <1> 0.0497 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 1 1 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 5 ar 12 9 11 1 13 11 12 1 14 8 13 1 15 13 14 1 16 3 15 1 17 15 16 2 18 16 17 1 19 17 18 1 20 18 19 2 21 19 20 1 22 20 15 1 23 20 21 2 24 19 22 1 25 22 23 1 26 18 24 1 27 24 25 1 28 17 26 2 29 2 27 1 30 2 28 1 31 3 29 1 32 4 30 1 33 4 31 1 34 7 32 1 35 10 33 1 36 12 34 1 37 12 35 1 38 12 36 1 39 14 37 1 40 14 38 1 41 14 39 1 42 16 40 1 43 23 41 1 44 23 42 1 45 23 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 19 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:55 2004 @MOLECULE 19 19 1 38 38 1 0 0 SMALL GASTEIGER @ATOM 1 O1 2.3386 0.7874 -0.5818 O.3 1 <1> -0.3795 2 C2 1.4221 1.1218 0.4637 C.3 1 <1> 0.1127 3 C3 2.1950 1.6217 1.6983 C.3 1 <1> 0.0117 4 C4 1.1980 2.1002 2.7701 C.3 1 <1> 0.0261 5 C5 0.2026 3.1099 2.2505 C.2 1 <1> 0.1451 6 C6 -0.1139 3.0347 0.8067 C.2 1 <1> -0.0018 7 C7 0.4248 2.1407 -0.0337 C.2 1 <1> -0.0263 8 C8 0.0308 2.1523 -1.4913 C.3 1 <1> -0.0390 9 O9 -0.3161 3.9480 2.9862 O.2 1 <1> -0.3384 10 C10 3.0659 0.5008 2.2584 C.3 1 <1> -0.0558 11 C11 3.1264 2.7644 1.3041 C.3 1 <1> -0.0558 12 C12 0.7157 -0.1725 0.7889 C.2 1 <1> -0.0479 13 C13 -0.6035 -0.1750 1.0244 C.2 1 <1> -0.0602 14 C14 -1.2958 -1.4437 1.3432 C.2 1 <1> -0.0516 15 C15 -2.6255 -1.4580 1.5090 C.2 1 <1> -0.0418 16 C16 -3.4016 -0.2052 1.3734 C.2 1 <1> 0.0675 17 O17 -2.8408 0.8274 1.0453 O.co2 1 <1> -0.5402 18 O18 -4.7007 -0.2050 1.6074 O.co2 1 <1> -0.5402 19 C19 -0.5039 -2.7219 1.4815 C.3 1 <1> -0.0401 20 H20 1.8490 0.4810 -1.3360 H 1 <1> 0.2111 21 H21 0.6356 1.2327 3.1456 H 1 <1> 0.0393 22 H22 1.7577 2.5690 3.5928 H 1 <1> 0.0393 23 H23 -0.8286 3.7500 0.4024 H 1 <1> 0.0754 24 H24 -0.6987 2.9584 -1.6587 H 1 <1> 0.0277 25 H25 0.9163 2.3348 -2.1178 H 1 <1> 0.0277 26 H26 -0.4293 1.1909 -1.7632 H 1 <1> 0.0277 27 H27 3.7707 0.1721 1.4804 H 1 <1> 0.0236 28 H28 3.6350 0.8658 3.1261 H 1 <1> 0.0236 29 H29 2.4363 -0.3512 2.5543 H 1 <1> 0.0236 30 H30 2.5263 3.5907 0.8953 H 1 <1> 0.0236 31 H31 3.6749 3.1230 2.1875 H 1 <1> 0.0236 32 H32 3.8354 2.4224 0.5358 H 1 <1> 0.0236 33 H33 1.2783 -1.1039 0.8321 H 1 <1> 0.0604 34 H34 -1.1661 0.7564 0.9812 H 1 <1> 0.0617 35 H35 -3.1350 -2.3915 1.7435 H 1 <1> 0.0603 36 H36 0.5607 -2.5039 1.3107 H 1 <1> 0.0277 37 H37 -0.6274 -3.1319 2.4947 H 1 <1> 0.0277 38 H38 -0.8433 -3.4559 0.7359 H 1 <1> 0.0277 @BOND 1 2 1 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 7 2 1 8 7 8 1 9 5 9 2 10 3 10 1 11 3 11 1 12 2 12 1 13 12 13 2 14 13 14 1 15 14 15 2 16 15 16 1 17 16 17 1 18 16 18 1 19 14 19 1 20 1 20 1 21 4 21 1 22 4 22 1 23 6 23 1 24 8 24 1 25 8 25 1 26 8 26 1 27 10 27 1 28 10 28 1 29 10 29 1 30 11 30 1 31 11 31 1 32 11 32 1 33 12 33 1 34 13 34 1 35 15 35 1 36 19 36 1 37 19 37 1 38 19 38 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 45 51 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:55 2004 @MOLECULE 45 51 1 76 82 1 0 0 SMALL GASTEIGER @ATOM 1 O1 -2.8512 -1.8155 -2.1451 O.3 1 <1> -0.2983 2 C2 -2.4536 -0.4632 -1.9039 C.3 1 <1> 0.0819 3 C3 -1.3399 -0.3399 -0.8475 C.3 1 <1> 0.0298 4 C4 -1.8787 -0.6191 0.5679 C.3 1 <1> 0.0062 5 C5 -0.8247 -1.4502 1.3229 C.3 1 <1> -0.0123 6 C6 0.3655 -1.6845 0.3742 C.3 1 <1> -0.0178 7 C7 0.0471 -0.9984 -0.9672 C.3 1 <1> -0.0039 8 C8 1.1218 0.0418 -1.1753 C.2 1 <1> -0.0664 9 C9 1.9977 0.0509 -0.1613 C.2 1 <1> -0.0365 10 C10 3.3225 0.1689 -0.8763 C.3 1 <1> 0.0933 11 O11 2.9850 1.5378 -1.1156 O.3 1 <1> -0.2948 12 C12 3.6379 2.3715 -0.2783 C.2 1 <1> 0.2583 13 C13 4.5161 1.5551 0.6395 C.3 1 <1> 0.0603 14 C14 4.5678 0.1421 0.0293 C.3 1 <1> 0.0051 15 C15 4.9006 -1.2562 0.5819 C.3 1 <1> -0.0439 16 C16 3.9334 -1.7599 1.6694 C.3 1 <1> -0.0233 17 C17 2.5469 -2.1961 1.1606 C.3 1 <1> 0.0701 18 C18 1.6403 -0.9834 0.8792 C.3 1 <1> 0.0151 19 O19 1.9253 -3.0579 2.1176 O.3 1 <1> -0.3882 20 C20 2.6975 -3.0376 -0.1035 C.3 1 <1> -0.0355 21 C21 3.8979 1.4966 2.0335 C.3 1 <1> -0.0479 22 O22 3.5351 3.5871 -0.2653 O.2 1 <1> -0.2962 23 C23 1.1995 0.9562 -2.3745 C.3 1 <1> -0.0431 24 C24 -0.5651 0.0368 1.3611 C.2 1 <1> -0.0806 25 C25 -0.8422 0.6338 0.1938 C.2 1 <1> -0.0669 26 C26 -0.6754 2.1142 -0.0526 C.3 1 <1> -0.0431 27 C27 -2.6190 0.5783 1.2114 C.3 1 <1> 0.0676 28 C28 -4.0049 0.8531 0.5988 C.3 1 <1> -0.0236 29 C29 -3.9859 1.4741 -0.8103 C.3 1 <1> -0.0442 30 C30 -3.7247 0.4061 -1.8886 C.3 1 <1> 0.0021 31 C31 -4.8043 -0.6592 -1.6218 C.3 1 <1> 0.0600 32 C32 -4.1827 -1.9830 -1.9977 C.2 1 <1> 0.2580 33 O33 -4.7857 -3.0333 -2.1444 O.2 1 <1> -0.2962 34 C34 -5.1769 -0.6619 -0.1420 C.3 1 <1> -0.0479 35 O35 -1.8193 1.7610 1.1310 O.3 1 <1> -0.3885 36 C36 -2.7653 0.3313 2.7102 C.3 1 <1> -0.0358 37 H37 -1.9576 -0.1619 -2.8242 H 1 <1> 0.0595 38 H38 -2.6694 -1.3437 0.3849 H 1 <1> 0.0344 39 H39 -1.0422 -2.0665 2.1928 H 1 <1> 0.0350 40 H40 0.5413 -2.7487 0.2312 H 1 <1> 0.0319 41 H41 0.0524 -1.7264 -1.7757 H 1 <1> 0.0358 42 H42 3.4104 -0.4575 -1.7615 H 1 <1> 0.0633 43 H43 5.5164 1.9818 0.6712 H 1 <1> 0.0469 44 H44 1.4182 -0.4842 1.8200 H 1 <1> 0.0377 45 H45 -5.6750 -0.4684 -2.2457 H 1 <1> 0.0469 46 H46 5.4253 0.2382 -0.6529 H 1 <1> 0.0340 47 H47 4.8721 -1.9770 -0.2485 H 1 <1> 0.0270 48 H48 5.9091 -1.2287 1.0203 H 1 <1> 0.0270 49 H49 4.3907 -2.6284 2.1658 H 1 <1> 0.0293 50 H50 3.7777 -0.9505 2.3978 H 1 <1> 0.0293 51 H51 2.4949 -3.8004 2.2812 H 1 <1> 0.2102 52 H52 3.3469 -3.8983 0.1145 H 1 <1> 0.0257 53 H53 1.7131 -3.4051 -0.4290 H 1 <1> 0.0257 54 H54 3.1561 -2.4361 -0.9021 H 1 <1> 0.0257 55 H55 3.8682 2.5122 2.4550 H 1 <1> 0.0243 56 H56 2.8722 1.1039 1.9728 H 1 <1> 0.0243 57 H57 4.5070 0.8552 2.6873 H 1 <1> 0.0243 58 H58 2.0772 1.6108 -2.2694 H 1 <1> 0.0275 59 H59 1.3045 0.3612 -3.2937 H 1 <1> 0.0275 60 H60 0.2939 1.5779 -2.4315 H 1 <1> 0.0275 61 H61 -0.1944 0.5647 2.2385 H 1 <1> 0.0575 62 H62 -0.3002 2.5900 0.8655 H 1 <1> 0.0275 63 H63 0.0488 2.2802 -0.8637 H 1 <1> 0.0275 64 H64 -1.6445 2.5619 -0.3177 H 1 <1> 0.0275 65 H65 -4.5502 -0.0998 0.5319 H 1 <1> 0.0293 66 H66 -4.5445 1.5485 1.2584 H 1 <1> 0.0293 67 H67 -4.9591 1.9441 -1.0151 H 1 <1> 0.0270 68 H68 -3.1864 2.2275 -0.8663 H 1 <1> 0.0270 69 H69 -3.8472 0.8744 -2.8764 H 1 <1> 0.0337 70 H70 -5.9478 -1.4270 0.0318 H 1 <1> 0.0243 71 H71 -4.2924 -0.8999 0.4671 H 1 <1> 0.0243 72 H72 -5.5770 0.3215 0.1459 H 1 <1> 0.0243 73 H73 -0.9665 1.5841 1.5105 H 1 <1> 0.2102 74 H74 -1.7716 0.1360 3.1396 H 1 <1> 0.0257 75 H75 -3.1974 1.2185 3.1962 H 1 <1> 0.0257 76 H76 -3.4092 -0.5432 2.8852 H 1 <1> 0.0257 @BOND 1 1 2 1 2 2 37 1 3 2 3 1 4 3 4 1 5 4 38 1 6 4 5 1 7 5 39 1 8 5 6 1 9 6 40 1 10 6 7 1 11 7 41 1 12 7 3 1 13 7 8 1 14 8 9 2 15 9 10 1 16 10 42 1 17 10 11 1 18 11 12 1 19 12 13 1 20 13 43 1 21 13 14 1 22 14 10 1 23 14 15 1 24 15 16 1 25 16 17 1 26 17 18 1 27 18 44 1 28 18 6 1 29 18 9 1 30 17 19 1 31 17 20 1 32 13 21 1 33 12 22 2 34 8 23 1 35 5 24 1 36 24 25 2 37 3 25 1 38 25 26 1 39 4 27 1 40 27 28 1 41 28 29 1 42 29 30 1 43 30 2 1 44 30 31 1 45 31 45 1 46 31 32 1 47 32 1 1 48 32 33 2 49 31 34 1 50 27 35 1 51 27 36 1 52 14 46 1 53 15 47 1 54 15 48 1 55 16 49 1 56 16 50 1 57 19 51 1 58 20 52 1 59 20 53 1 60 20 54 1 61 21 55 1 62 21 56 1 63 21 57 1 64 23 58 1 65 23 59 1 66 23 60 1 67 24 61 1 68 26 62 1 69 26 63 1 70 26 64 1 71 28 65 1 72 28 66 1 73 29 67 1 74 29 68 1 75 30 69 1 76 34 70 1 77 34 71 1 78 34 72 1 79 35 73 1 80 36 74 1 81 36 75 1 82 36 76 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 12 12 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:55 2004 @MOLECULE 12 12 1 22 22 1 0 0 SMALL GASTEIGER @ATOM 1 O1 -3.1933 -0.2193 -0.6284 O.3 1 <1> -0.3078 2 C2 -4.3713 -0.9676 -0.9405 C.3 1 <1> 0.0440 3 C3 -2.0492 -0.9011 -0.4078 C.2 1 <1> 0.2762 4 O4 -2.0547 -2.1211 -0.4171 O.2 1 <1> -0.2976 5 C5 -0.7884 -0.1687 -0.1546 C.2 1 <1> 0.0310 6 C6 0.3475 -0.8454 0.0631 C.2 1 <1> -0.0387 7 C7 1.6084 -0.1130 0.3162 C.ar 1 <1> -0.0229 8 C8 1.6263 0.9596 1.2158 C.ar 1 <1> -0.0544 9 C9 2.8190 1.6525 1.4553 C.ar 1 <1> -0.0612 10 C10 3.9938 1.2728 0.7953 C.ar 1 <1> -0.0617 11 C11 3.9759 0.2002 -0.1043 C.ar 1 <1> -0.0612 12 C12 2.7832 -0.4927 -0.3438 C.ar 1 <1> -0.0544 13 H13 -5.2090 -0.2707 -1.0904 H 1 <1> 0.0508 14 H14 -4.2156 -1.5444 -1.8641 H 1 <1> 0.0508 15 H15 -4.6149 -1.6471 -0.1105 H 1 <1> 0.0508 16 H16 -0.7838 0.9203 -0.1452 H 1 <1> 0.0813 17 H17 0.3428 -1.9344 0.0538 H 1 <1> 0.0649 18 H18 0.7167 1.2536 1.7269 H 1 <1> 0.0624 19 H19 2.8328 2.4830 2.1518 H 1 <1> 0.0618 20 H20 4.9173 1.8093 0.9808 H 1 <1> 0.0618 21 H21 4.8855 -0.0938 -0.6154 H 1 <1> 0.0618 22 H22 2.7694 -1.3232 -1.0403 H 1 <1> 0.0624 @BOND 1 1 2 1 2 1 3 1 3 3 4 2 4 3 5 1 5 5 6 2 6 6 7 1 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 11 ar 11 11 12 ar 12 12 7 ar 13 2 13 1 14 2 14 1 15 2 15 1 16 5 16 1 17 6 17 1 18 8 18 1 19 9 19 1 20 10 20 1 21 11 21 1 22 12 22 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 15 16 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:55 2004 @MOLECULE 15 16 1 31 32 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.4520 -1.2874 0.2014 N.4 1 <1> 0.2306 2 C2 -2.3631 0.1428 -0.1263 C.3 1 <1> -0.0011 3 C3 -3.6502 0.7490 0.4631 C.3 1 <1> -0.0030 4 C4 -4.6590 -0.3983 0.2695 C.3 1 <1> -0.0074 5 C5 -3.8586 -1.7038 0.1062 C.3 1 <1> -0.0332 6 C6 -1.1107 0.7836 0.4701 C.3 1 <1> 0.0866 7 O7 0.0523 0.1911 -0.1142 O.3 1 <1> -0.3480 8 C8 1.2791 0.6456 0.2925 C.ar 1 <1> 0.0971 9 C9 2.4514 0.1090 -0.2531 C.ar 1 <1> 0.0598 10 N10 3.6521 0.5525 0.1436 N.ar 1 <1> -0.2762 11 C11 3.7782 1.5154 1.0670 C.ar 1 <1> 0.0229 12 C12 2.6467 2.0952 1.6531 C.ar 1 <1> -0.0272 13 C13 1.3780 1.6531 1.2594 C.ar 1 <1> -0.0166 14 C14 2.3623 -0.9783 -1.2971 C.3 1 <1> -0.0156 15 H15 -2.2949 0.3070 -1.1997 H 1 <1> 0.0870 16 H16 -1.9038 -1.8259 -0.4509 H 1 <1> 0.2017 17 H17 -2.1235 -1.4475 1.1408 H 1 <1> 0.2017 18 H18 -3.5338 0.9897 1.5301 H 1 <1> 0.0322 19 H19 -3.9677 1.6446 -0.0909 H 1 <1> 0.0322 20 H20 -5.3148 -0.4811 1.1487 H 1 <1> 0.0319 21 H21 -5.2627 -0.2261 -0.6338 H 1 <1> 0.0319 22 H22 -4.0974 -2.4164 0.9094 H 1 <1> 0.0814 23 H23 -4.0511 -2.1649 -0.8737 H 1 <1> 0.0814 24 H24 -1.1060 1.8626 0.2566 H 1 <1> 0.0584 25 H25 -1.0876 0.6163 1.5570 H 1 <1> 0.0584 26 H26 4.7663 1.8487 1.3631 H 1 <1> 0.0949 27 H27 2.7512 2.8740 2.3998 H 1 <1> 0.0727 28 H28 0.4851 2.0847 1.6970 H 1 <1> 0.0701 29 H29 3.3793 -1.2675 -1.6007 H 1 <1> 0.0318 30 H30 1.8494 -1.8575 -0.8802 H 1 <1> 0.0318 31 H31 1.8170 -0.6087 -2.1780 H 1 <1> 0.0318 @BOND 1 1 2 1 2 2 15 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 1 1 7 2 6 1 8 6 7 1 9 7 8 1 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 8 ar 16 9 14 1 17 1 16 1 18 1 17 1 19 3 18 1 20 3 19 1 21 4 20 1 22 4 21 1 23 5 22 1 24 5 23 1 25 6 24 1 26 6 25 1 27 11 26 1 28 12 27 1 29 13 28 1 30 14 29 1 31 14 30 1 32 14 31 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 63 66 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:56 2004 @MOLECULE 63 66 1 117 120 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -4.5317 2.1338 1.0109 N.4 1 <1> 0.2371 2 C2 -3.3689 2.9528 0.6394 C.3 1 <1> 0.0126 3 C3 -2.4889 2.1894 -0.3675 C.3 1 <1> 0.1482 4 C4 -1.1396 2.9037 -0.5694 C.3 1 <1> 0.1909 5 O5 -0.4608 3.1187 0.6708 O.3 1 <1> -0.3454 6 C6 -1.2167 3.9696 1.5365 C.3 1 <1> 0.0642 7 C7 -2.5734 3.3383 1.9004 C.3 1 <1> 0.0191 8 C8 -0.4207 4.2604 2.8056 C.3 1 <1> -0.0384 9 O9 -0.3120 2.1414 -1.4519 O.3 1 <1> -0.3424 10 C10 0.0864 2.8969 -2.5988 C.3 1 <1> 0.0935 11 C11 1.3849 3.6589 -2.2751 C.3 1 <1> 0.0950 12 O12 1.7097 3.5478 -0.8869 O.3 1 <1> -0.3470 13 C13 3.0204 3.2225 -0.6564 C.2 1 <1> 0.0588 14 C14 3.7115 3.5469 -1.7577 C.2 1 <1> -0.0367 15 C15 2.7741 3.6241 -2.9390 C.3 1 <1> 0.0025 16 C16 5.1997 3.7970 -1.8095 C.3 1 <1> -0.0384 17 C17 3.2709 2.0323 0.2383 C.3 1 <1> 0.0331 18 C18 4.1559 0.9593 -0.4228 C.3 1 <1> 0.0698 19 C19 3.4540 -0.4101 -0.4839 C.3 1 <1> 0.0084 20 C20 3.5168 -0.9912 -1.9087 C.3 1 <1> 0.0723 21 O21 2.4233 -1.8627 -2.2079 O.3 1 <1> -0.2991 22 C22 1.2043 -1.3198 -2.4125 C.2 1 <1> 0.2601 23 C23 0.9602 -0.5073 -3.6617 C.3 1 <1> 0.0815 24 C24 -0.1793 0.5074 -3.4531 C.3 1 <1> 0.0832 25 C25 0.2550 1.9443 -3.7971 C.3 1 <1> 0.0127 26 C26 1.7073 1.9503 -4.2655 C.3 1 <1> -0.0576 27 O27 -0.6051 0.4603 -2.0888 O.3 1 <1> -0.3463 28 C28 -1.5666 -0.5739 -1.8631 C.3 1 <1> 0.1625 29 O29 -2.2703 -0.8586 -3.0750 O.3 1 <1> -0.3482 30 C30 -3.1737 -1.9541 -2.9065 C.3 1 <1> 0.0615 31 C31 -4.2627 -1.6433 -1.8629 C.3 1 <1> 0.0024 32 C32 -3.6338 -1.2118 -0.5252 C.3 1 <1> 0.0733 33 C33 -2.5316 -0.1575 -0.7375 C.3 1 <1> 0.0274 34 O34 -4.6440 -0.6932 0.3440 O.3 1 <1> -0.3766 35 C35 -4.7355 -1.4364 1.5623 C.3 1 <1> 0.0372 36 C36 -3.0591 -2.4276 0.1961 C.3 1 <1> -0.0356 37 C37 -2.4028 -3.2051 -2.4948 C.3 1 <1> -0.0385 38 C38 2.2384 0.2211 -4.0671 C.3 1 <1> -0.0458 39 O39 0.3108 -1.4836 -1.5981 O.2 1 <1> -0.2961 40 C40 4.8387 -1.7312 -2.1086 C.3 1 <1> -0.0299 41 C41 5.6627 -1.0207 -3.1785 C.3 1 <1> -0.0631 42 C42 2.0003 -0.2712 -0.0411 C.3 1 <1> -0.0578 43 O43 5.3709 0.8307 0.3202 O.3 1 <1> -0.3906 44 C44 3.9063 2.4930 1.5470 C.3 1 <1> -0.0527 45 C45 0.9078 5.0741 -2.5884 C.3 1 <1> -0.0352 46 O46 -3.1708 2.1099 -1.6219 O.3 1 <1> -0.3813 47 C47 -5.5293 2.1814 -0.0677 C.3 1 <1> -0.0347 48 C48 -6.5957 1.1179 0.1783 C.3 1 <1> -0.0245 49 C49 -5.1244 2.6578 2.2499 C.3 1 <1> -0.0428 50 H50 -3.7789 3.8455 0.1718 H 1 <1> 0.0879 51 H51 -2.3085 1.1835 0.0060 H 1 <1> 0.0702 52 H52 -1.2954 3.8538 -1.0762 H 1 <1> 0.0939 53 H53 -1.3725 4.9367 1.0630 H 1 <1> 0.0596 54 H54 -0.7016 3.6134 -2.8210 H 1 <1> 0.0627 55 H55 2.3180 1.5960 0.5305 H 1 <1> 0.0410 56 H56 4.4072 1.2768 -1.4326 H 1 <1> 0.0605 57 H57 3.9193 -1.0980 0.2189 H 1 <1> 0.0347 58 H58 3.5536 -0.1825 -2.6356 H 1 <1> 0.0586 59 H59 0.7222 -1.1672 -4.4932 H 1 <1> 0.0491 60 H60 -1.0234 0.2300 -4.0810 H 1 <1> 0.0614 61 H61 -0.3180 2.3115 -4.6459 H 1 <1> 0.0349 62 H62 -0.9907 -1.4441 -1.5552 H 1 <1> 0.0911 63 H63 -3.6345 -2.2045 -3.8597 H 1 <1> 0.0595 64 H64 -4.2429 1.1810 1.1682 H 1 <1> 0.2034 65 H65 -2.4044 2.4291 2.4959 H 1 <1> 0.0346 66 H66 -3.1681 4.0605 2.4790 H 1 <1> 0.0346 67 H67 -1.0156 4.9151 3.4594 H 1 <1> 0.0255 68 H68 -0.2069 3.3217 3.3376 H 1 <1> 0.0255 69 H69 0.5203 4.7693 2.5498 H 1 <1> 0.0255 70 H70 2.9432 4.5385 -3.5266 H 1 <1> 0.0342 71 H71 2.8698 2.7396 -3.5859 H 1 <1> 0.0342 72 H72 5.6196 3.6697 -0.8008 H 1 <1> 0.0281 73 H73 5.6776 3.0769 -2.4899 H 1 <1> 0.0281 74 H74 5.3958 4.8237 -2.1521 H 1 <1> 0.0281 75 H75 1.8107 1.2660 -5.1205 H 1 <1> 0.0234 76 H76 1.9955 2.9638 -4.5811 H 1 <1> 0.0234 77 H77 2.3651 1.6095 -3.4524 H 1 <1> 0.0234 78 H78 -4.8994 -0.8249 -2.2299 H 1 <1> 0.0318 79 H79 -4.8713 -2.5429 -1.6890 H 1 <1> 0.0318 80 H80 -2.9932 0.8021 -1.0130 H 1 <1> 0.0342 81 H81 -1.9533 -0.0426 0.1911 H 1 <1> 0.0342 82 H82 -5.5239 -0.9974 2.1913 H 1 <1> 0.0524 83 H83 -4.9926 -2.4835 1.3445 H 1 <1> 0.0524 84 H84 -3.7787 -1.3898 2.1029 H 1 <1> 0.0524 85 H85 -3.8582 -3.1698 0.3395 H 1 <1> 0.0257 86 H86 -2.2569 -2.8772 -0.4074 H 1 <1> 0.0257 87 H87 -2.6665 -2.1295 1.1794 H 1 <1> 0.0257 88 H88 -3.1112 -4.0373 -2.3695 H 1 <1> 0.0255 89 H89 -1.6735 -3.4699 -3.2745 H 1 <1> 0.0255 90 H90 -1.8845 -3.0293 -1.5407 H 1 <1> 0.0255 91 H91 3.0408 -0.5173 -4.2118 H 1 <1> 0.0243 92 H92 2.0775 0.7646 -5.0098 H 1 <1> 0.0243 93 H93 2.5369 0.9238 -3.2753 H 1 <1> 0.0243 94 H94 5.4080 -1.7387 -1.1674 H 1 <1> 0.0286 95 H95 4.6429 -2.7627 -2.4367 H 1 <1> 0.0286 96 H96 6.6118 -1.5594 -3.3161 H 1 <1> 0.0231 97 H97 5.1136 -1.0135 -4.1316 H 1 <1> 0.0231 98 H98 5.8788 0.0105 -2.8623 H 1 <1> 0.0231 99 H99 1.9742 0.1446 0.9770 H 1 <1> 0.0234 100 H100 1.4649 0.4091 -0.7196 H 1 <1> 0.0234 101 H101 1.5133 -1.2575 -0.0378 H 1 <1> 0.0234 102 H102 5.8021 1.6764 0.3566 H 1 <1> 0.2098 103 H103 3.2639 3.2582 2.0071 H 1 <1> 0.0238 104 H104 4.0010 1.6423 2.2379 H 1 <1> 0.0238 105 H105 4.8971 2.9284 1.3501 H 1 <1> 0.0238 106 H106 1.7332 5.7785 -2.4079 H 1 <1> 0.0256 107 H107 0.6030 5.1423 -3.6431 H 1 <1> 0.0256 108 H108 0.0625 5.3381 -1.9359 H 1 <1> 0.0256 109 H109 -4.0025 1.6690 -1.4944 H 1 <1> 0.2103 110 H110 -6.0106 3.1703 -0.0872 H 1 <1> 0.0812 111 H111 -5.0435 1.9816 -1.0341 H 1 <1> 0.0812 112 H112 -7.3376 1.1604 -0.6327 H 1 <1> 0.0281 113 H113 -6.1342 0.1195 0.1896 H 1 <1> 0.0281 114 H114 -7.1013 1.3082 1.1365 H 1 <1> 0.0281 115 H115 -4.3719 2.6187 3.0513 H 1 <1> 0.0778 116 H116 -5.4377 3.7020 2.1035 H 1 <1> 0.0778 117 H117 -5.9896 2.0439 2.5407 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 50 1 3 2 3 1 4 3 51 1 5 3 4 1 6 4 52 1 7 4 5 1 8 5 6 1 9 6 53 1 10 6 7 1 11 7 2 1 12 6 8 1 13 4 9 1 14 9 10 1 15 10 54 1 16 10 11 1 17 11 12 1 18 12 13 1 19 13 14 2 20 14 15 1 21 15 11 1 22 14 16 1 23 13 17 1 24 17 55 1 25 17 18 1 26 18 56 1 27 18 19 1 28 19 57 1 29 19 20 1 30 20 58 1 31 20 21 1 32 21 22 1 33 22 23 1 34 23 59 1 35 23 24 1 36 24 60 1 37 24 25 1 38 25 61 1 39 25 10 1 40 25 26 1 41 24 27 1 42 27 28 1 43 28 62 1 44 28 29 1 45 29 30 1 46 30 63 1 47 30 31 1 48 31 32 1 49 32 33 1 50 33 28 1 51 32 34 1 52 34 35 1 53 32 36 1 54 30 37 1 55 23 38 1 56 22 39 2 57 20 40 1 58 40 41 1 59 19 42 1 60 18 43 1 61 17 44 1 62 11 45 1 63 3 46 1 64 1 47 1 65 47 48 1 66 1 49 1 67 1 64 1 68 7 65 1 69 7 66 1 70 8 67 1 71 8 68 1 72 8 69 1 73 15 70 1 74 15 71 1 75 16 72 1 76 16 73 1 77 16 74 1 78 26 75 1 79 26 76 1 80 26 77 1 81 31 78 1 82 31 79 1 83 33 80 1 84 33 81 1 85 35 82 1 86 35 83 1 87 35 84 1 88 36 85 1 89 36 86 1 90 36 87 1 91 37 88 1 92 37 89 1 93 37 90 1 94 38 91 1 95 38 92 1 96 38 93 1 97 40 94 1 98 40 95 1 99 41 96 1 100 41 97 1 101 41 98 1 102 42 99 1 103 42 100 1 104 42 101 1 105 43 102 1 106 44 103 1 107 44 104 1 108 44 105 1 109 45 106 1 110 45 107 1 111 45 108 1 112 46 109 1 113 47 110 1 114 47 111 1 115 48 112 1 116 48 113 1 117 48 114 1 118 49 115 1 119 49 116 1 120 49 117 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 45 48 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:56 2004 @MOLECULE 45 48 1 91 94 1 0 0 SMALL GASTEIGER @ATOM 1 N1 5.8687 -0.7333 6.4841 N.am 1 <1> -0.2927 2 C2 6.6621 0.3369 5.8629 C.3 1 <1> 0.0255 3 C3 6.6939 0.2534 4.3255 C.3 1 <1> -0.0147 4 C4 5.2709 0.0496 3.7732 C.3 1 <1> 0.0292 5 N5 4.5634 -1.0009 4.5194 N.am 1 <1> -0.2663 6 C6 4.9016 -1.3022 5.7699 C.2 1 <1> 0.2750 7 O7 4.2466 -2.2086 6.3285 O.2 1 <1> -0.3317 8 C8 3.4634 -1.7307 3.8726 C.3 1 <1> 0.1176 9 C9 4.0338 -2.6982 2.8366 C.3 1 <1> -0.0148 10 C10 3.0368 -3.8272 2.5917 C.3 1 <1> -0.0600 11 C11 5.3458 -3.2815 3.3535 C.3 1 <1> -0.0600 12 C12 2.5408 -0.7491 3.1903 C.2 1 <1> 0.2182 13 O13 3.0072 0.1535 2.4970 O.2 1 <1> -0.3361 14 N14 1.2238 -0.8606 3.3390 N.am 1 <1> -0.2942 15 C15 0.3306 0.1553 2.7638 C.3 1 <1> 0.0440 16 C16 -0.8000 -0.5336 2.0009 C.3 1 <1> -0.0018 17 C17 -0.3324 -0.8614 0.5836 C.3 1 <1> 0.0804 18 O18 0.7551 -1.7881 0.6429 O.3 1 <1> -0.3894 19 C19 -1.4867 -1.4804 -0.2032 C.3 1 <1> 0.0714 20 N20 -2.6445 -0.5753 -0.1682 N.am 1 <1> -0.2674 21 C21 -3.8190 -1.0147 0.2751 C.2 1 <1> 0.3270 22 O22 -3.9226 -2.1525 0.7029 O.2 1 <1> -0.2994 23 O23 -4.8964 -0.2016 0.2518 O.3 1 <1> -0.2789 24 C24 -6.0903 -0.7029 0.6992 C.ar 1 <1> 0.0799 25 C25 -6.8342 -1.5684 -0.1118 C.ar 1 <1> -0.0187 26 C26 -8.0542 -2.0807 0.3454 C.ar 1 <1> -0.0508 27 C27 -8.5305 -1.7275 1.6137 C.ar 1 <1> -0.0551 28 C28 -7.7866 -0.8621 2.4247 C.ar 1 <1> -0.0508 29 C29 -6.5666 -0.3498 1.9675 C.ar 1 <1> -0.0187 30 C30 -5.7643 0.5837 2.8422 C.3 1 <1> -0.0357 31 C31 -6.3205 -1.9493 -1.4797 C.3 1 <1> -0.0357 32 C32 -1.0554 -1.6998 -1.6525 C.3 1 <1> -0.0022 33 C33 -0.1084 -2.8738 -1.7236 C.ar 1 <1> -0.0451 34 C34 1.2475 -2.6636 -2.0017 C.ar 1 <1> -0.0585 35 C35 2.1255 -3.7521 -2.0676 C.ar 1 <1> -0.0615 36 C36 1.6476 -5.0508 -1.8554 C.ar 1 <1> -0.0617 37 C37 0.2917 -5.2610 -1.5772 C.ar 1 <1> -0.0615 38 C38 -0.5863 -4.1725 -1.5113 C.ar 1 <1> -0.0585 39 C39 -0.2584 1.0096 3.8855 C.3 1 <1> -0.0050 40 C40 -0.2114 2.4653 3.4872 C.ar 1 <1> -0.0452 41 C41 0.9968 3.1698 3.5509 C.ar 1 <1> -0.0585 42 C42 1.0404 4.5195 3.1816 C.ar 1 <1> -0.0615 43 C43 -0.1242 5.1648 2.7486 C.ar 1 <1> -0.0617 44 C44 -1.3324 4.4603 2.6849 C.ar 1 <1> -0.0615 45 C45 -1.3759 3.1105 3.0542 C.ar 1 <1> -0.0585 46 H46 6.0519 -1.0269 7.4223 H 1 <1> 0.1735 47 H47 6.2286 1.3089 6.1407 H 1 <1> 0.0506 48 H48 7.6977 0.2702 6.2275 H 1 <1> 0.0506 49 H49 7.1015 1.1881 3.9130 H 1 <1> 0.0302 50 H50 7.3179 -0.5974 4.0145 H 1 <1> 0.0302 51 H51 4.7035 0.9872 3.8671 H 1 <1> 0.0509 52 H52 5.3274 -0.2503 2.7164 H 1 <1> 0.0509 53 H53 2.8898 -2.2878 4.6279 H 1 <1> 0.0660 54 H54 4.2315 -2.1639 1.8957 H 1 <1> 0.0323 55 H55 3.4549 -4.5186 1.8453 H 1 <1> 0.0233 56 H56 2.8554 -4.3769 3.5270 H 1 <1> 0.0233 57 H57 2.0911 -3.4160 2.2089 H 1 <1> 0.0233 58 H58 6.0583 -2.4617 3.5273 H 1 <1> 0.0233 59 H59 5.1727 -3.8125 4.3011 H 1 <1> 0.0233 60 H60 5.7687 -3.9717 2.6087 H 1 <1> 0.0233 61 H61 0.8413 -1.6356 3.8421 H 1 <1> 0.1791 62 H62 0.8968 0.8080 2.0832 H 1 <1> 0.0554 63 H63 -1.0775 -1.4687 2.5094 H 1 <1> 0.0313 64 H64 -1.6718 0.1345 1.9425 H 1 <1> 0.0313 65 H65 -0.0114 0.0590 0.0740 H 1 <1> 0.0617 66 H66 1.0404 -1.9872 -0.2411 H 1 <1> 0.2099 67 H67 -1.7587 -2.4519 0.2351 H 1 <1> 0.0585 68 H68 -2.5491 0.3708 -0.4777 H 1 <1> 0.1849 69 H69 -8.6301 -2.7508 -0.2826 H 1 <1> 0.0654 70 H70 -9.4752 -2.1241 1.9677 H 1 <1> 0.0651 71 H71 -8.1553 -0.5887 3.4067 H 1 <1> 0.0654 72 H72 -6.3015 0.7368 3.7898 H 1 <1> 0.0283 73 H73 -4.7792 0.1434 3.0561 H 1 <1> 0.0283 74 H74 -5.6402 1.5544 2.3400 H 1 <1> 0.0283 75 H75 -5.3564 -1.4487 -1.6524 H 1 <1> 0.0283 76 H76 -6.1738 -3.0380 -1.5355 H 1 <1> 0.0283 77 H77 -7.0347 -1.6270 -2.2517 H 1 <1> 0.0283 78 H78 -1.9362 -1.9147 -2.2753 H 1 <1> 0.0336 79 H79 -0.5401 -0.8035 -2.0281 H 1 <1> 0.0336 80 H80 1.6175 -1.6580 -2.1660 H 1 <1> 0.0620 81 H81 3.1754 -3.5893 -2.2829 H 1 <1> 0.0618 82 H82 2.3274 -5.8936 -1.9065 H 1 <1> 0.0618 83 H83 -0.0783 -6.2665 -1.4128 H 1 <1> 0.0618 84 H84 -1.6361 -4.3352 -1.2959 H 1 <1> 0.0620 85 H85 -1.3054 0.7226 4.0625 H 1 <1> 0.0335 86 H86 0.3285 0.8732 4.8057 H 1 <1> 0.0335 87 H87 1.8985 2.6702 3.8862 H 1 <1> 0.0620 88 H88 1.9759 5.0650 3.2309 H 1 <1> 0.0618 89 H89 -0.0904 6.2099 2.4627 H 1 <1> 0.0618 90 H90 -2.2341 4.9599 2.3497 H 1 <1> 0.0618 91 H91 -2.3113 2.5650 3.0048 H 1 <1> 0.0620 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 6 7 2 8 5 8 1 9 8 9 1 10 9 10 1 11 9 11 1 12 8 12 1 13 12 13 2 14 12 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 17 19 1 20 19 20 1 21 20 21 1 22 21 22 2 23 21 23 1 24 23 24 1 25 24 25 ar 26 25 26 ar 27 26 27 ar 28 27 28 ar 29 28 29 ar 30 29 24 ar 31 29 30 1 32 25 31 1 33 19 32 1 34 32 33 1 35 33 34 ar 36 34 35 ar 37 35 36 ar 38 36 37 ar 39 37 38 ar 40 38 33 ar 41 15 39 1 42 39 40 1 43 40 41 ar 44 41 42 ar 45 42 43 ar 46 43 44 ar 47 44 45 ar 48 45 40 ar 49 1 46 1 50 2 47 1 51 2 48 1 52 3 49 1 53 3 50 1 54 4 51 1 55 4 52 1 56 8 53 1 57 9 54 1 58 10 55 1 59 10 56 1 60 10 57 1 61 11 58 1 62 11 59 1 63 11 60 1 64 14 61 1 65 15 62 1 66 16 63 1 67 16 64 1 68 17 65 1 69 18 66 1 70 19 67 1 71 20 68 1 72 26 69 1 73 27 70 1 74 28 71 1 75 30 72 1 76 30 73 1 77 30 74 1 78 31 75 1 79 31 76 1 80 31 77 1 81 32 78 1 82 32 79 1 83 34 80 1 84 35 81 1 85 36 82 1 86 37 83 1 87 38 84 1 88 39 85 1 89 39 86 1 90 41 87 1 91 42 88 1 92 43 89 1 93 44 90 1 94 45 91 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 13 14 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:56 2004 @MOLECULE 13 14 1 27 28 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.8909 0.0878 0.2983 N.4 1 <1> 0.2412 2 C2 1.0906 -0.5180 -0.7757 C.3 1 <1> 0.0334 3 C3 1.8061 -1.8471 -1.0808 C.3 1 <1> 0.0031 4 C4 3.2764 -1.6109 -0.6884 C.3 1 <1> -0.0068 5 C5 3.2864 -0.2056 -0.0586 C.3 1 <1> -0.0311 6 C6 -0.3413 -0.7383 -0.3501 C.2 1 <1> 0.1348 7 O7 -0.7526 -1.3848 0.8132 O.3 1 <1> -0.2343 8 N8 -2.1524 -1.3814 0.8387 N.2 1 <1> -0.1621 9 C9 -2.6054 -0.7711 -0.2406 C.2 1 <1> 0.0678 10 C10 -1.4276 -0.3445 -1.0287 C.2 1 <1> 0.0129 11 C11 -4.0544 -0.5497 -0.6032 C.3 1 <1> -0.0137 12 C12 1.6593 1.5374 0.3762 C.3 1 <1> -0.0423 13 H13 1.0413 0.1239 -1.6528 H 1 <1> 0.0946 14 H14 1.6575 -0.3193 1.1903 H 1 <1> 0.2039 15 H15 1.3841 -2.6664 -0.4803 H 1 <1> 0.0328 16 H16 1.7378 -2.0926 -2.1508 H 1 <1> 0.0328 17 H17 3.6137 -2.3570 0.0461 H 1 <1> 0.0319 18 H18 3.9296 -1.6336 -1.5731 H 1 <1> 0.0319 19 H19 3.9126 -0.1897 0.8456 H 1 <1> 0.0814 20 H20 3.6504 0.5407 -0.7800 H 1 <1> 0.0814 21 H21 -1.4412 0.1878 -1.9787 H 1 <1> 0.0769 22 H22 -4.1057 -0.0122 -1.5616 H 1 <1> 0.0320 23 H23 -4.5671 -1.5173 -0.7074 H 1 <1> 0.0320 24 H24 -4.5472 0.0542 0.1729 H 1 <1> 0.0320 25 H25 0.6080 1.7182 0.6445 H 1 <1> 0.0778 26 H26 2.3069 1.9798 1.1474 H 1 <1> 0.0778 27 H27 1.8652 2.0031 -0.5988 H 1 <1> 0.0778 @BOND 1 1 2 1 2 2 13 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 1 1 7 2 6 1 8 6 7 1 9 7 8 1 10 8 9 2 11 9 10 1 12 10 6 2 13 9 11 1 14 1 12 1 15 1 14 1 16 3 15 1 17 3 16 1 18 4 17 1 19 4 18 1 20 5 19 1 21 5 20 1 22 10 21 1 23 11 22 1 24 11 23 1 25 11 24 1 26 12 25 1 27 12 26 1 28 12 27 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 30 33 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:56 2004 @MOLECULE 30 33 1 54 57 1 0 0 SMALL GASTEIGER @ATOM 1 S1 3.3755 1.7761 -2.7196 S.3 1 <1> -0.1074 2 C2 1.7549 2.3610 -2.3141 C.2 1 <1> 0.0346 3 C3 1.3180 1.5516 -1.3397 C.2 1 <1> -0.0137 4 C4 2.2499 0.4823 -0.9172 C.2 1 <1> -0.0424 5 C5 3.4269 0.4429 -1.5565 C.2 1 <1> -0.0133 6 C6 4.5577 -0.5323 -1.3321 C.3 1 <1> -0.0204 7 C7 4.4060 -1.7163 -2.2860 C.3 1 <1> -0.0508 8 C8 5.5221 -2.7242 -2.0273 C.3 1 <1> -0.0649 9 C9 -0.0454 1.7262 -0.7145 C.3 1 <1> 0.0588 10 C10 -0.9460 2.6922 -1.5065 C.3 1 <1> -0.0098 11 N11 -0.1790 3.8720 -1.9318 N.4 1 <1> 0.2341 12 C12 0.9101 3.4947 -2.8442 C.3 1 <1> 0.0003 13 C13 -2.3031 2.8754 -0.8020 C.3 1 <1> -0.0040 14 C14 -3.0444 1.5285 -0.7130 C.3 1 <1> -0.0183 15 C15 -2.1648 0.3885 -0.2581 C.ar 1 <1> -0.0291 16 C16 -0.7679 0.4809 -0.2590 C.ar 1 <1> -0.0170 17 C17 0.0057 -0.6034 0.1721 C.ar 1 <1> -0.0167 18 C18 -0.6177 -1.7802 0.6040 C.ar 1 <1> 0.1124 19 C19 -2.0147 -1.8726 0.6049 C.ar 1 <1> 0.1123 20 C20 -2.7882 -0.7883 0.1738 C.ar 1 <1> -0.0175 21 O21 -2.6247 -3.0242 1.0276 O.3 1 <1> -0.2737 22 C22 -3.7548 -3.4105 0.3982 C.2 1 <1> 0.2448 23 O23 -3.9678 -3.0517 -0.7482 O.2 1 <1> -0.3019 24 C24 -4.7553 -4.2868 1.1133 C.3 1 <1> 0.0315 25 O25 0.1393 -2.8413 1.0259 O.3 1 <1> -0.2737 26 C26 0.7706 -2.7366 2.2145 C.2 1 <1> 0.2448 27 O27 0.1838 -2.2725 3.1782 O.2 1 <1> -0.3019 28 C28 2.2032 -3.1940 2.3514 C.3 1 <1> 0.0315 29 H29 0.1573 2.2637 0.2094 H 1 <1> 0.0466 30 H30 -1.1829 2.1571 -2.4237 H 1 <1> 0.0861 31 H31 1.9944 -0.2297 -0.1338 H 1 <1> 0.0655 32 H32 5.5207 -0.0383 -1.5282 H 1 <1> 0.0327 33 H33 4.5304 -0.9033 -0.2970 H 1 <1> 0.0327 34 H34 3.4364 -2.2081 -2.1189 H 1 <1> 0.0267 35 H35 4.4753 -1.3679 -3.3270 H 1 <1> 0.0267 36 H36 5.4055 -3.5727 -2.7176 H 1 <1> 0.0230 37 H37 6.5007 -2.2530 -2.2010 H 1 <1> 0.0230 38 H38 5.4619 -3.0933 -0.9929 H 1 <1> 0.0230 39 H39 -0.7901 4.5137 -2.4121 H 1 <1> 0.2021 40 H40 0.2226 4.3200 -1.1231 H 1 <1> 0.2021 41 H41 0.4781 3.1768 -3.8045 H 1 <1> 0.0881 42 H42 1.5656 4.3646 -2.9975 H 1 <1> 0.0881 43 H43 -2.1418 3.2568 0.2170 H 1 <1> 0.0324 44 H44 -2.9234 3.5819 -1.3730 H 1 <1> 0.0324 45 H45 -3.8713 1.6249 0.0059 H 1 <1> 0.0324 46 H46 -3.4398 1.2742 -1.7074 H 1 <1> 0.0324 47 H47 1.0873 -0.5318 0.1715 H 1 <1> 0.0709 48 H48 -3.8698 -0.8599 0.1744 H 1 <1> 0.0709 49 H49 -5.6001 -4.4899 0.4387 H 1 <1> 0.0389 50 H50 -4.2849 -5.2403 1.3952 H 1 <1> 0.0389 51 H51 -5.1294 -3.7733 2.0112 H 1 <1> 0.0389 52 H52 2.5349 -3.0274 3.3869 H 1 <1> 0.0389 53 H53 2.2783 -4.2666 2.1194 H 1 <1> 0.0389 54 H54 2.8477 -2.6173 1.6717 H 1 <1> 0.0389 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 1 8 7 8 1 9 3 9 1 10 9 29 1 11 9 10 1 12 10 30 1 13 10 11 1 14 11 12 1 15 12 2 1 16 10 13 1 17 13 14 1 18 14 15 1 19 15 16 ar 20 16 9 1 21 16 17 ar 22 17 18 ar 23 18 19 ar 24 19 20 ar 25 20 15 ar 26 19 21 1 27 21 22 1 28 22 23 2 29 22 24 1 30 18 25 1 31 25 26 1 32 26 27 2 33 26 28 1 34 4 31 1 35 6 32 1 36 6 33 1 37 7 34 1 38 7 35 1 39 8 36 1 40 8 37 1 41 8 38 1 42 11 39 1 43 11 40 1 44 12 41 1 45 12 42 1 46 13 43 1 47 13 44 1 48 14 45 1 49 14 46 1 50 17 47 1 51 20 48 1 52 24 49 1 53 24 50 1 54 24 51 1 55 28 52 1 56 28 53 1 57 28 54 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 14 15 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:56 2004 @MOLECULE 14 15 1 28 29 1 0 0 SMALL GASTEIGER @ATOM 1 C1 5.0401 -1.0470 1.6813 C.3 1 <1> -0.0178 2 C2 3.4424 -0.7065 1.0823 C.ar 1 <1> 0.0334 3 N3 2.3936 -1.3931 1.5559 N.ar 1 <1> -0.2762 4 C4 1.1449 -1.1667 1.1256 C.ar 1 <1> 0.0494 5 C5 0.8917 -0.1917 0.1534 C.ar 1 <1> 0.0943 6 C6 1.9676 0.5420 -0.3605 C.ar 1 <1> -0.0166 7 C7 3.2610 0.2829 0.1086 C.ar 1 <1> -0.0243 8 O8 -0.3848 0.0400 -0.2868 O.3 1 <1> -0.3483 9 C9 -1.1486 1.0535 0.3723 C.3 1 <1> 0.0868 10 C10 -2.5256 1.1595 -0.2814 C.3 1 <1> 0.0037 11 N11 -3.5019 1.9613 0.4701 N.4 1 <1> 0.2309 12 C12 -4.5210 0.9057 0.3810 C.3 1 <1> -0.0281 13 C13 -3.4274 -0.0733 -0.0851 C.3 1 <1> 0.0323 14 H14 -2.3898 1.4628 -1.3174 H 1 <1> 0.0872 15 H15 5.7603 -0.3866 1.1761 H 1 <1> 0.0317 16 H16 5.0822 -0.8607 2.7646 H 1 <1> 0.0317 17 H17 5.3047 -2.0936 1.4701 H 1 <1> 0.0317 18 H18 0.3232 -1.7438 1.5341 H 1 <1> 0.0972 19 H19 1.8009 1.3031 -1.1141 H 1 <1> 0.0701 20 H20 4.1082 0.8393 -0.2759 H 1 <1> 0.0730 21 H21 -1.2773 0.7929 1.4332 H 1 <1> 0.0584 22 H22 -0.6369 2.0231 0.2837 H 1 <1> 0.0584 23 H23 -3.2228 2.1611 1.4178 H 1 <1> 0.2017 24 H24 -3.7747 2.8131 0.0053 H 1 <1> 0.2017 25 H25 -4.9809 0.6314 1.3418 H 1 <1> 0.0816 26 H26 -5.3031 1.0869 -0.3710 H 1 <1> 0.0816 27 H27 -3.0718 -0.7747 0.6840 H 1 <1> 0.0373 28 H28 -3.6551 -0.6182 -1.0131 H 1 <1> 0.0373 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 8 9 1 10 9 10 1 11 10 14 1 12 10 11 1 13 11 12 1 14 12 13 1 15 13 10 1 16 1 15 1 17 1 16 1 18 1 17 1 19 4 18 1 20 6 19 1 21 7 20 1 22 9 21 1 23 9 22 1 24 11 23 1 25 11 24 1 26 12 25 1 27 12 26 1 28 13 27 1 29 13 28 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 54 54 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:56 2004 @MOLECULE 54 54 1 106 107 1 0 0 SMALL GASTEIGER @ATOM 1 N1 8.9712 8.0315 -5.9300 N.am 1 <1> -0.2355 2 C2 8.4277 7.5487 -4.7806 C.2 1 <1> 0.1791 3 N3 9.1544 6.8908 -3.8966 N.2 1 <1> -0.2528 4 C4 10.5188 6.6686 -4.1179 C.2 1 <1> 0.1561 5 N5 11.4685 6.0336 -3.3800 N.pl3 1 <1> -0.2552 6 C6 12.6464 6.1030 -4.0563 C.2 1 <1> 0.0865 7 N7 12.4498 6.7596 -5.1844 N.2 1 <1> -0.2635 8 C8 11.0994 7.1253 -5.2359 C.2 1 <1> 0.1578 9 C9 10.2601 7.8593 -6.2092 C.2 1 <1> 0.2658 10 O10 10.7430 8.2995 -7.2512 O.2 1 <1> -0.3216 11 C11 11.2584 5.3850 -2.0777 C.3 1 <1> 0.0425 12 C12 11.2377 3.8682 -2.2615 C.3 1 <1> -0.0150 13 C13 11.3565 3.1882 -0.8983 C.3 1 <1> -0.0254 14 C14 11.3490 1.6715 -1.0834 C.3 1 <1> 0.0571 15 O15 11.5706 1.0363 0.1785 O.3 1 <1> -0.2987 16 C16 11.6332 -0.3120 0.2070 C.2 1 <1> 0.3038 17 O17 11.5339 -0.9493 -0.8285 O.2 1 <1> -0.2901 18 C18 11.8260 -1.0312 1.5207 C.3 1 <1> 0.0769 19 N19 10.6392 -0.8351 2.3655 N.4 1 <1> 0.2324 20 C20 12.0247 -2.5236 1.2599 C.3 1 <1> 0.0112 21 C21 12.0050 -3.2787 2.5858 C.3 1 <1> -0.0564 22 C22 13.3669 -2.7449 0.5683 C.3 1 <1> -0.0564 23 C23 9.9251 3.4535 -2.9249 C.3 1 <1> -0.0254 24 C24 8.8137 3.4181 -1.8769 C.3 1 <1> 0.0569 25 O25 7.5656 3.1355 -2.5151 O.3 1 <1> -0.3030 26 C26 6.4635 3.0464 -1.7405 C.2 1 <1> 0.2545 27 O27 6.5443 3.2454 -0.5396 O.2 1 <1> -0.2965 28 C28 5.1309 2.7004 -2.3605 C.3 1 <1> 0.0465 29 C29 4.0489 2.7116 -1.2816 C.3 1 <1> -0.0389 30 C30 2.7083 2.3189 -1.9007 C.3 1 <1> -0.0521 31 C31 1.6179 2.3744 -0.8317 C.3 1 <1> -0.0530 32 C32 0.2858 1.9376 -1.4396 C.3 1 <1> -0.0531 33 C33 -0.8133 2.0369 -0.3829 C.3 1 <1> -0.0531 34 C34 -2.1364 1.5567 -0.9775 C.3 1 <1> -0.0531 35 C35 -3.2447 1.6990 0.0648 C.3 1 <1> -0.0531 36 C36 -4.5586 1.1762 -0.5142 C.3 1 <1> -0.0531 37 C37 -5.6762 1.3606 0.5114 C.3 1 <1> -0.0531 38 C38 -6.9806 0.7962 -0.0498 C.3 1 <1> -0.0531 39 C39 -8.1078 1.0217 0.9569 C.3 1 <1> -0.0531 40 C40 -9.4024 0.4168 0.4157 C.3 1 <1> -0.0531 41 C41 -10.5396 0.6822 1.4013 C.3 1 <1> -0.0531 42 C42 -11.8244 0.0386 0.8819 C.3 1 <1> -0.0533 43 C43 -12.9615 0.3040 1.8674 C.3 1 <1> -0.0559 44 C44 -14.2446 -0.3388 1.3487 C.3 1 <1> -0.0653 45 N45 7.1048 7.7482 -4.5364 N.pl3 1 <1> -0.3256 46 H46 8.3907 8.5253 -6.5775 H 1 <1> 0.1995 47 H47 13.5952 5.6857 -3.7223 H 1 <1> 0.1020 48 H48 12.0775 5.6494 -1.3928 H 1 <1> 0.0548 49 H49 10.2958 5.7052 -1.6525 H 1 <1> 0.0548 50 H50 12.2996 3.4832 -0.4152 H 1 <1> 0.0289 51 H51 10.5047 3.4736 -0.2636 H 1 <1> 0.0289 52 H52 10.3744 1.3487 -1.4782 H 1 <1> 0.0547 53 H53 12.0728 3.5677 -2.8907 H 1 <1> 0.0323 54 H54 12.7020 -0.6319 2.0276 H 1 <1> 0.1032 55 H55 12.1507 1.3763 -1.7762 H 1 <1> 0.0547 56 H56 10.5149 0.1511 2.5330 H 1 <1> 0.2008 57 H57 9.8215 -1.1943 1.8982 H 1 <1> 0.2008 58 H58 10.7645 -1.3047 3.2486 H 1 <1> 0.2008 59 H59 11.2242 -2.8980 0.6050 H 1 <1> 0.0362 60 H60 12.1486 -4.3514 2.3892 H 1 <1> 0.0235 61 H61 12.8192 -2.9212 3.2332 H 1 <1> 0.0235 62 H62 11.0364 -3.1328 3.0862 H 1 <1> 0.0235 63 H63 13.3727 -2.1976 -0.3859 H 1 <1> 0.0235 64 H64 14.1825 -2.3674 1.2026 H 1 <1> 0.0235 65 H65 13.5132 -3.8164 0.3674 H 1 <1> 0.0235 66 H66 9.6556 4.1804 -3.7052 H 1 <1> 0.0289 67 H67 10.0304 2.4514 -3.3661 H 1 <1> 0.0289 68 H68 9.0224 2.6301 -1.1384 H 1 <1> 0.0547 69 H69 8.7436 4.3940 -1.3744 H 1 <1> 0.0547 70 H70 4.8737 3.4427 -3.1304 H 1 <1> 0.0432 71 H71 5.1771 1.6966 -2.8080 H 1 <1> 0.0432 72 H72 4.3018 1.9886 -0.4921 H 1 <1> 0.0275 73 H73 3.9608 3.7204 -0.8521 H 1 <1> 0.0275 74 H74 2.4509 3.0197 -2.7085 H 1 <1> 0.0266 75 H75 2.7663 1.2945 -2.2972 H 1 <1> 0.0266 76 H76 1.8715 1.6951 -0.0046 H 1 <1> 0.0265 77 H77 1.5170 3.4029 -0.4548 H 1 <1> 0.0265 78 H78 0.0281 2.5938 -2.2840 H 1 <1> 0.0265 79 H79 0.3565 0.8949 -1.7828 H 1 <1> 0.0265 80 H80 -0.5598 1.4031 0.4797 H 1 <1> 0.0265 81 H81 -0.9268 3.0822 -0.0598 H 1 <1> 0.0265 82 H82 -2.3936 2.1664 -1.8561 H 1 <1> 0.0265 83 H83 -2.0533 0.4987 -1.2665 H 1 <1> 0.0265 84 H84 -2.9920 1.1125 0.9604 H 1 <1> 0.0265 85 H85 -3.3705 2.7582 0.3333 H 1 <1> 0.0265 86 H86 -4.8147 1.7378 -1.4246 H 1 <1> 0.0265 87 H87 -4.4633 0.1057 -0.7483 H 1 <1> 0.0265 88 H88 -5.4250 0.8230 1.4376 H 1 <1> 0.0265 89 H89 -5.8140 2.4309 0.7246 H 1 <1> 0.0265 90 H90 -7.2348 1.3082 -0.9895 H 1 <1> 0.0265 91 H91 -6.8735 -0.2839 -0.2283 H 1 <1> 0.0265 92 H92 -7.8588 0.5344 1.9111 H 1 <1> 0.0265 93 H93 -8.2572 2.1000 1.1143 H 1 <1> 0.0265 94 H94 -9.6541 0.8778 -0.5508 H 1 <1> 0.0265 95 H95 -9.2838 -0.6699 0.2933 H 1 <1> 0.0265 96 H96 -10.2937 0.2461 2.3807 H 1 <1> 0.0265 97 H97 -10.7000 1.7657 1.5028 H 1 <1> 0.0265 98 H98 -12.0905 0.4715 -0.0936 H 1 <1> 0.0265 99 H99 -11.6842 -1.0480 0.7843 H 1 <1> 0.0265 100 H100 -12.7156 -0.1321 2.8469 H 1 <1> 0.0263 101 H101 -13.1219 1.3875 1.9688 H 1 <1> 0.0263 102 H102 -15.0575 -0.1431 2.0635 H 1 <1> 0.0230 103 H103 -14.5132 0.0937 0.3737 H 1 <1> 0.0230 104 H104 -14.1069 -1.4258 1.2517 H 1 <1> 0.0230 105 H105 6.6810 7.3876 -3.6696 H 1 <1> 0.1653 106 H106 6.5267 8.2599 -5.2182 H 1 <1> 0.1653 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 7 8 1 8 8 4 2 9 8 9 1 10 9 1 1 11 9 10 2 12 5 11 1 13 11 12 1 14 12 53 1 15 12 13 1 16 13 14 1 17 14 15 1 18 15 16 1 19 16 17 2 20 16 18 1 21 18 54 1 22 18 19 1 23 18 20 1 24 20 21 1 25 20 22 1 26 12 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 2 31 26 28 1 32 28 29 1 33 29 30 1 34 30 31 1 35 31 32 1 36 32 33 1 37 33 34 1 38 34 35 1 39 35 36 1 40 36 37 1 41 37 38 1 42 38 39 1 43 39 40 1 44 40 41 1 45 41 42 1 46 42 43 1 47 43 44 1 48 2 45 1 49 1 46 1 50 6 47 1 51 11 48 1 52 11 49 1 53 13 50 1 54 13 51 1 55 14 52 1 56 14 55 1 57 19 56 1 58 19 57 1 59 19 58 1 60 20 59 1 61 21 60 1 62 21 61 1 63 21 62 1 64 22 63 1 65 22 64 1 66 22 65 1 67 23 66 1 68 23 67 1 69 24 68 1 70 24 69 1 71 28 70 1 72 28 71 1 73 29 72 1 74 29 73 1 75 30 74 1 76 30 75 1 77 31 76 1 78 31 77 1 79 32 78 1 80 32 79 1 81 33 80 1 82 33 81 1 83 34 82 1 84 34 83 1 85 35 84 1 86 35 85 1 87 36 86 1 88 36 87 1 89 37 88 1 90 37 89 1 91 38 90 1 92 38 91 1 93 39 92 1 94 39 93 1 95 40 94 1 96 40 95 1 97 41 96 1 98 41 97 1 99 42 98 1 100 42 99 1 101 43 100 1 102 43 101 1 103 44 102 1 104 44 103 1 105 44 104 1 106 45 105 1 107 45 106 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 14 15 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:56 2004 @MOLECULE 14 15 1 28 29 1 0 0 SMALL GASTEIGER @ATOM 1 C1 5.0296 -1.0694 1.6821 C.3 1 <1> -0.0178 2 C2 3.4341 -0.7194 1.0824 C.ar 1 <1> 0.0334 3 N3 2.3816 -1.4025 1.5528 N.ar 1 <1> -0.2762 4 C4 1.1344 -1.1688 1.1218 C.ar 1 <1> 0.0494 5 C5 0.8869 -0.1896 0.1524 C.ar 1 <1> 0.0943 6 C6 1.9669 0.5406 -0.3581 C.ar 1 <1> -0.0166 7 C7 3.2585 0.2739 0.1116 C.ar 1 <1> -0.0243 8 O8 -0.3880 0.0495 -0.2885 O.3 1 <1> -0.3483 9 C9 -1.1480 1.0639 0.3735 C.3 1 <1> 0.0868 10 C10 -2.5267 1.1728 -0.2762 C.3 1 <1> 0.0037 11 N11 -3.4300 0.0485 0.0081 N.4 1 <1> 0.2309 12 C12 -4.5218 0.9518 0.3991 C.3 1 <1> -0.0281 13 C13 -3.5083 2.1102 0.4514 C.3 1 <1> 0.0323 14 H14 -2.3903 1.3899 -1.3335 H 1 <1> 0.0872 15 H15 5.7535 -0.4109 1.1797 H 1 <1> 0.0317 16 H16 5.0714 -0.8867 2.7660 H 1 <1> 0.0317 17 H17 5.2895 -2.1166 1.4680 H 1 <1> 0.0317 18 H18 0.3096 -1.7433 1.5276 H 1 <1> 0.0972 19 H19 1.8046 1.3048 -1.1095 H 1 <1> 0.0701 20 H20 4.1087 0.8275 -0.2702 H 1 <1> 0.0730 21 H21 -1.2741 0.8028 1.4346 H 1 <1> 0.0584 22 H22 -0.6348 2.0327 0.2840 H 1 <1> 0.0584 23 H23 -3.6517 -0.5114 -0.8002 H 1 <1> 0.2017 24 H24 -3.1193 -0.5441 0.7620 H 1 <1> 0.2017 25 H25 -5.3038 1.0814 -0.3635 H 1 <1> 0.0816 26 H26 -4.9809 0.7206 1.3716 H 1 <1> 0.0816 27 H27 -3.7914 3.0029 -0.1255 H 1 <1> 0.0373 28 H28 -3.1876 2.4029 1.4620 H 1 <1> 0.0373 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 8 9 1 10 9 10 1 11 10 14 1 12 10 11 1 13 11 12 1 14 12 13 1 15 13 10 1 16 1 15 1 17 1 16 1 18 1 17 1 19 4 18 1 20 6 19 1 21 7 20 1 22 9 21 1 23 9 22 1 24 11 23 1 25 11 24 1 26 12 25 1 27 12 26 1 28 13 27 1 29 13 28 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 23 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:56 2004 @MOLECULE 22 23 1 41 42 1 0 0 SMALL GASTEIGER @ATOM 1 N1 3.6446 -1.7963 0.7112 N.pl3 1 <1> 0.1067 2 O2 4.1996 -2.6089 1.4272 O.2 1 <1> -0.1698 3 O3 3.7998 -1.8418 -0.4950 O.2 1 <1> -0.1698 4 C4 2.7868 -0.7597 1.3033 C.2 1 <1> 0.2552 5 N5 2.1176 0.2082 0.6216 N.pl3 1 <1> -0.2447 6 C6 1.4389 0.9680 1.5225 C.2 1 <1> 0.1293 7 N7 1.6713 0.4964 2.7333 N.2 1 <1> -0.2773 8 C8 2.5280 -0.6039 2.6088 C.2 1 <1> 0.0649 9 C9 0.5648 2.1543 1.1926 C.3 1 <1> 0.1394 10 O10 0.1582 2.7980 2.4031 O.3 1 <1> -0.3789 11 C11 -0.6558 1.6855 0.4373 C.ar 1 <1> 0.0216 12 C12 -1.0406 2.3335 -0.7425 C.ar 1 <1> 0.0710 13 C13 -2.1723 1.8988 -1.4427 C.ar 1 <1> -0.0278 14 C14 -2.9191 0.8161 -0.9632 C.ar 1 <1> -0.0489 15 C15 -2.5343 0.1681 0.2166 C.ar 1 <1> -0.0346 16 C16 -1.4026 0.6027 0.9169 C.ar 1 <1> -0.0429 17 C17 -3.3398 -0.9997 0.7338 C.3 1 <1> -0.0104 18 C18 -4.2333 -0.5336 1.8797 C.3 1 <1> -0.0556 19 C19 -4.2059 -1.5584 -0.3916 C.3 1 <1> -0.0556 20 C20 -2.3944 -2.0872 1.2359 C.3 1 <1> -0.0556 21 O21 -0.3098 3.3930 -1.2117 O.3 1 <1> -0.3746 22 C22 2.1262 0.3999 -0.8359 C.3 1 <1> 0.0264 23 H23 2.9124 -1.2186 3.4214 H 1 <1> 0.0893 24 H24 1.1201 2.8632 0.5609 H 1 <1> 0.0731 25 H25 0.9307 3.0901 2.8726 H 1 <1> 0.2109 26 H26 -2.4703 2.4006 -2.3562 H 1 <1> 0.0678 27 H27 -3.7953 0.4795 -1.5054 H 1 <1> 0.0659 28 H28 -1.1046 0.1009 1.8304 H 1 <1> 0.0663 29 H29 -4.8162 -1.3897 2.2504 H 1 <1> 0.0238 30 H30 -3.6160 -0.1386 2.6999 H 1 <1> 0.0238 31 H31 -4.9254 0.2436 1.5234 H 1 <1> 0.0238 32 H32 -3.5546 -1.8918 -1.2129 H 1 <1> 0.0238 33 H33 -4.7887 -2.4165 -0.0257 H 1 <1> 0.0238 34 H34 -4.8836 -0.7773 -0.7665 H 1 <1> 0.0238 35 H35 -1.7743 -1.6765 2.0463 H 1 <1> 0.0238 36 H36 -2.9737 -2.9378 1.6242 H 1 <1> 0.0238 37 H37 -1.7393 -2.4217 0.4180 H 1 <1> 0.0238 38 H38 0.4170 3.5531 -0.6212 H 1 <1> 0.1944 39 H39 2.7649 -0.3693 -1.2945 H 1 <1> 0.0500 40 H40 1.1053 0.3012 -1.2332 H 1 <1> 0.0500 41 H41 2.5297 1.3933 -1.0812 H 1 <1> 0.0500 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 7 8 1 8 8 4 2 9 6 9 1 10 9 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 11 ar 18 15 17 1 19 17 18 1 20 17 19 1 21 17 20 1 22 12 21 1 23 5 22 1 24 8 23 1 25 9 24 1 26 10 25 1 27 13 26 1 28 14 27 1 29 16 28 1 30 18 29 1 31 18 30 1 32 18 31 1 33 19 32 1 34 19 33 1 35 19 34 1 36 20 35 1 37 20 36 1 38 20 37 1 39 21 38 1 40 22 39 1 41 22 40 1 42 22 41 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 30 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:56 2004 @MOLECULE 26 30 1 42 46 1 0 0 SMALL GASTEIGER @ATOM 1 O1 0.0680 -0.6689 -0.0919 O.3 1 <1> -0.3464 2 C2 1.2221 -0.5503 0.7440 C.3 1 <1> 0.0956 3 C3 1.0997 0.8182 1.4396 C.3 1 <1> 0.0405 4 C4 1.8741 1.9032 0.6683 C.3 1 <1> 0.0538 5 O5 3.2491 1.5225 0.5719 O.3 1 <1> -0.3556 6 C6 3.4750 0.2872 0.0242 C.ar 1 <1> 0.0832 7 C7 2.5527 -0.7653 0.0632 C.ar 1 <1> 0.0196 8 C8 2.8697 -1.9960 -0.5241 C.ar 1 <1> -0.0383 9 C9 4.1091 -2.1742 -1.1504 C.ar 1 <1> -0.0211 10 C10 5.0314 -1.1217 -1.1893 C.ar 1 <1> 0.0741 11 C11 4.7144 0.1090 -0.6020 C.ar 1 <1> 0.0054 12 O12 6.2443 -1.2961 -1.8022 O.3 1 <1> -0.3718 13 C13 -0.3755 1.1087 1.3002 C.ar 1 <1> 0.0008 14 C14 -0.8917 0.1861 0.3824 C.ar 1 <1> 0.0891 15 C15 -2.2516 0.2145 0.0509 C.ar 1 <1> 0.0422 16 C16 -3.0952 1.1656 0.6371 C.ar 1 <1> 0.0858 17 C17 -2.5790 2.0883 1.5548 C.ar 1 <1> -0.0207 18 C18 -1.2191 2.0598 1.8864 C.ar 1 <1> -0.0405 19 O19 -4.4264 1.1962 0.3149 O.3 1 <1> -0.3464 20 C20 -4.9841 -0.1119 0.1640 C.3 1 <1> 0.0787 21 C21 -4.2089 -0.9181 -0.8505 C.2 1 <1> -0.0536 22 C22 -2.8850 -0.7192 -0.9069 C.2 1 <1> -0.0458 23 C23 -6.4465 -0.0092 -0.2596 C.3 1 <1> -0.0349 24 C24 -4.9903 -0.8338 1.5084 C.3 1 <1> -0.0349 25 H25 1.1441 -1.3021 1.5266 H 1 <1> 0.0633 26 H26 1.4101 0.7679 2.4811 H 1 <1> 0.0406 27 H27 1.4608 2.0082 -0.3456 H 1 <1> 0.0535 28 H28 1.8059 2.8624 1.2023 H 1 <1> 0.0535 29 H29 2.1555 -2.8109 -0.4939 H 1 <1> 0.0697 30 H30 4.3546 -3.1271 -1.6052 H 1 <1> 0.0715 31 H31 5.4286 0.9239 -0.6321 H 1 <1> 0.0738 32 H32 6.2939 -2.1812 -2.1437 H 1 <1> 0.1955 33 H33 -3.2322 2.8248 2.0086 H 1 <1> 0.0713 34 H34 -0.8194 2.7742 2.5970 H 1 <1> 0.0695 35 H35 -4.7046 -1.6307 -1.5081 H 1 <1> 0.0600 36 H36 -2.2816 -1.2390 -1.6496 H 1 <1> 0.0642 37 H37 -6.8591 -1.0228 -0.3709 H 1 <1> 0.0258 38 H38 -7.0222 0.5296 0.5073 H 1 <1> 0.0258 39 H39 -6.5219 0.5160 -1.2231 H 1 <1> 0.0258 40 H40 -5.4218 -1.8367 1.3744 H 1 <1> 0.0258 41 H41 -3.9617 -0.9339 1.8852 H 1 <1> 0.0258 42 H42 -5.6019 -0.2746 2.2316 H 1 <1> 0.0258 @BOND 1 1 2 1 2 2 25 1 3 2 3 1 4 3 26 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 ar 9 7 2 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 6 ar 15 10 12 1 16 3 13 1 17 13 14 ar 18 14 1 1 19 14 15 ar 20 15 16 ar 21 16 17 ar 22 17 18 ar 23 18 13 ar 24 16 19 1 25 19 20 1 26 20 21 1 27 21 22 2 28 22 15 1 29 20 23 1 30 20 24 1 31 4 27 1 32 4 28 1 33 8 29 1 34 9 30 1 35 11 31 1 36 12 32 1 37 17 33 1 38 18 34 1 39 21 35 1 40 22 36 1 41 23 37 1 42 23 38 1 43 23 39 1 44 24 40 1 45 24 41 1 46 24 42 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 29 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:56 2004 @MOLECULE 26 29 1 44 47 1 0 0 SMALL GASTEIGER @ATOM 1 O1 0.7386 0.7500 -0.0541 O.3 1 <1> -0.3466 2 C2 0.2530 1.1859 -1.3266 C.3 1 <1> 0.0957 3 C3 1.3107 2.1655 -1.8681 C.3 1 <1> 0.0406 4 C4 0.9442 3.6216 -1.5263 C.3 1 <1> 0.0539 5 O5 -0.3381 3.9276 -2.0805 O.3 1 <1> -0.3556 6 C6 -1.3487 3.0774 -1.7161 C.ar 1 <1> 0.0832 7 C7 -1.1501 1.7437 -1.3396 C.ar 1 <1> 0.0196 8 C8 -2.2443 0.9469 -0.9820 C.ar 1 <1> -0.0383 9 C9 -3.5371 1.4839 -1.0009 C.ar 1 <1> -0.0211 10 C10 -3.7357 2.8176 -1.3774 C.ar 1 <1> 0.0741 11 C11 -2.6415 3.6144 -1.7350 C.ar 1 <1> 0.0054 12 O12 -5.0008 3.3431 -1.3959 O.3 1 <1> -0.3718 13 C13 2.5290 1.7882 -1.0597 C.ar 1 <1> 0.0009 14 C14 2.0922 0.9583 -0.0202 C.ar 1 <1> 0.0857 15 C15 3.0136 0.4475 0.9019 C.ar 1 <1> 0.0232 16 C16 4.3717 0.7665 0.7844 C.ar 1 <1> 0.0776 17 C17 4.8084 1.5964 -0.2551 C.ar 1 <1> -0.0209 18 C18 3.8871 2.1072 -1.1771 C.ar 1 <1> -0.0401 19 O19 5.2733 0.2666 1.6867 O.3 1 <1> -0.3715 20 C20 2.5425 -0.4476 2.0230 C.3 1 <1> -0.0004 21 C21 2.7094 -1.8925 1.6175 C.2 1 <1> -0.0799 22 C22 2.2920 -2.8700 2.4336 C.2 1 <1> -0.0792 23 C23 2.4589 -4.3149 2.0281 C.3 1 <1> -0.0440 24 C24 1.6549 -2.5265 3.7588 C.3 1 <1> -0.0440 25 H25 0.2565 0.3276 -1.9952 H 1 <1> 0.0633 26 H26 1.4712 2.0324 -2.9360 H 1 <1> 0.0406 27 H27 0.9012 3.7501 -0.4347 H 1 <1> 0.0535 28 H28 1.6910 4.3058 -1.9553 H 1 <1> 0.0535 29 H29 -2.0905 -0.0858 -0.6905 H 1 <1> 0.0697 30 H30 -4.3843 0.8670 -0.7240 H 1 <1> 0.0715 31 H31 -2.7953 4.6471 -2.0265 H 1 <1> 0.0738 32 H32 -5.6182 2.6725 -1.1282 H 1 <1> 0.1955 33 H33 5.8599 1.8435 -0.3460 H 1 <1> 0.0715 34 H34 4.2253 2.7498 -1.9820 H 1 <1> 0.0697 35 H35 4.8120 -0.2719 2.3190 H 1 <1> 0.1956 36 H36 3.1410 -0.2601 2.9266 H 1 <1> 0.0367 37 H37 1.4794 -0.2568 2.2310 H 1 <1> 0.0367 38 H38 3.1690 -2.1402 0.6618 H 1 <1> 0.0575 39 H39 2.0580 -4.9590 2.8246 H 1 <1> 0.0274 40 H40 1.9056 -4.5097 1.0976 H 1 <1> 0.0274 41 H41 3.5253 -4.5436 1.8853 H 1 <1> 0.0274 42 H42 1.6244 -1.4324 3.8686 H 1 <1> 0.0274 43 H43 0.6279 -2.9187 3.7941 H 1 <1> 0.0274 44 H44 2.2476 -2.9526 4.5816 H 1 <1> 0.0274 @BOND 1 1 2 1 2 2 25 1 3 2 3 1 4 3 26 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 ar 9 7 2 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 6 ar 15 10 12 1 16 3 13 1 17 13 14 ar 18 14 1 1 19 14 15 ar 20 15 16 ar 21 16 17 ar 22 17 18 ar 23 18 13 ar 24 16 19 1 25 15 20 1 26 20 21 1 27 21 22 2 28 22 23 1 29 22 24 1 30 4 27 1 31 4 28 1 32 8 29 1 33 9 30 1 34 11 31 1 35 12 32 1 36 17 33 1 37 18 34 1 38 19 35 1 39 20 36 1 40 20 37 1 41 21 38 1 42 23 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 24 43 1 47 24 44 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 25 28 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:56 2004 @MOLECULE 25 28 1 42 45 1 0 0 SMALL GASTEIGER @ATOM 1 O1 -1.8164 -1.1543 -1.0429 O.3 1 <1> -0.3456 2 C2 -1.2558 -0.0769 -1.7977 C.3 1 <1> 0.0924 3 C3 -1.3504 1.2440 -1.0117 C.3 1 <1> 0.0474 4 C4 -2.7831 1.5013 -0.6113 C.2 1 <1> 0.1593 5 C5 -3.6339 0.2996 -0.4617 C.ar 1 <1> 0.0704 6 C6 -3.1271 -0.9869 -0.6810 C.ar 1 <1> 0.0952 7 C7 -3.9596 -2.1023 -0.5306 C.ar 1 <1> 0.0085 8 C8 -5.2990 -1.9313 -0.1608 C.ar 1 <1> 0.0765 9 C9 -5.8059 -0.6448 0.0586 C.ar 1 <1> -0.0182 10 C10 -4.9733 0.4706 -0.0919 C.ar 1 <1> -0.0271 11 O11 -6.1138 -3.0228 -0.0136 O.3 1 <1> -0.3708 12 O12 -3.2156 2.6370 -0.4217 O.2 1 <1> -0.3368 13 C13 0.1859 -0.3763 -2.1320 C.ar 1 <1> -0.0133 14 C14 0.9934 -1.0501 -1.2079 C.ar 1 <1> -0.0402 15 C15 2.3301 -1.3277 -1.5179 C.ar 1 <1> 0.0087 16 C16 2.8594 -0.9315 -2.7519 C.ar 1 <1> 0.0767 17 C17 2.0519 -0.2578 -3.6760 C.ar 1 <1> -0.0274 18 C18 0.7152 0.0199 -3.3661 C.ar 1 <1> -0.0474 19 O19 4.1671 -1.2016 -3.0584 O.3 1 <1> -0.3494 20 C20 5.0375 -1.0419 -1.9352 C.3 1 <1> 0.0778 21 C21 4.5787 -1.8847 -0.7693 C.2 1 <1> -0.0545 22 C22 3.2572 -2.0337 -0.6054 C.2 1 <1> -0.0509 23 C23 6.4637 -1.4215 -2.3232 C.3 1 <1> -0.0350 24 C24 5.0952 0.4269 -1.5254 C.3 1 <1> -0.0350 25 H25 -1.7738 0.0191 -2.7497 H 1 <1> 0.0627 26 H26 -0.7346 1.1799 -0.1025 H 1 <1> 0.0415 27 H27 -1.0037 2.0765 -1.6416 H 1 <1> 0.0415 28 H28 -3.5671 -3.0984 -0.7005 H 1 <1> 0.0751 29 H29 -6.8430 -0.5124 0.3450 H 1 <1> 0.0728 30 H30 -5.3657 1.4667 0.0779 H 1 <1> 0.0717 31 H31 -5.6139 -3.8092 -0.1986 H 1 <1> 0.1958 32 H32 0.5836 -1.3569 -0.2524 H 1 <1> 0.0665 33 H33 2.4617 0.0489 -4.6316 H 1 <1> 0.0678 34 H34 0.0900 0.5417 -4.0816 H 1 <1> 0.0659 35 H35 5.2913 -2.3514 -0.0908 H 1 <1> 0.0599 36 H36 2.8694 -2.6675 0.1907 H 1 <1> 0.0632 37 H37 7.1189 -1.2930 -1.4490 H 1 <1> 0.0258 38 H38 6.4977 -2.4728 -2.6448 H 1 <1> 0.0258 39 H39 6.8178 -0.7693 -3.1351 H 1 <1> 0.0258 40 H40 5.7680 0.5315 -0.6615 H 1 <1> 0.0258 41 H41 5.4832 1.0334 -2.3570 H 1 <1> 0.0258 42 H42 4.0916 0.7770 -1.2422 H 1 <1> 0.0258 @BOND 1 1 2 1 2 2 25 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 ar 7 6 1 1 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 5 ar 13 8 11 1 14 4 12 2 15 2 13 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 13 ar 22 16 19 1 23 19 20 1 24 20 21 1 25 21 22 2 26 22 15 1 27 20 23 1 28 20 24 1 29 3 26 1 30 3 27 1 31 7 28 1 32 9 29 1 33 10 30 1 34 11 31 1 35 14 32 1 36 17 33 1 37 18 34 1 38 21 35 1 39 22 36 1 40 23 37 1 41 23 38 1 42 23 39 1 43 24 40 1 44 24 41 1 45 24 42 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 24 26 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:56 2004 @MOLECULE 24 26 1 44 46 1 0 0 SMALL GASTEIGER @ATOM 1 O1 2.3965 0.1317 0.1911 O.3 1 <1> -0.3456 2 C2 1.1454 0.4763 0.7917 C.3 1 <1> 0.0924 3 C3 0.5861 1.7725 0.1764 C.3 1 <1> 0.0474 4 C4 1.6082 2.8780 0.2922 C.2 1 <1> 0.1593 5 C5 3.0216 2.4425 0.3484 C.ar 1 <1> 0.0704 6 C6 3.3718 1.0880 0.2963 C.ar 1 <1> 0.0952 7 C7 4.7189 0.7107 0.3519 C.ar 1 <1> 0.0085 8 C8 5.7157 1.6879 0.4595 C.ar 1 <1> 0.0765 9 C9 5.3654 3.0423 0.5115 C.ar 1 <1> -0.0182 10 C10 4.0184 3.4197 0.4559 C.ar 1 <1> -0.0271 11 O11 7.0339 1.3186 0.5138 O.3 1 <1> -0.3708 12 O12 1.2867 4.0644 0.3369 O.2 1 <1> -0.3368 13 C13 0.1570 -0.6505 0.6078 C.ar 1 <1> -0.0134 14 C14 -0.8012 -0.9092 1.5951 C.ar 1 <1> -0.0438 15 C15 -1.7175 -1.9538 1.4246 C.ar 1 <1> -0.0101 16 C16 -1.6756 -2.7397 0.2668 C.ar 1 <1> 0.0684 17 C17 -0.7174 -2.4810 -0.7205 C.ar 1 <1> -0.0278 18 C18 0.1990 -1.4364 -0.5500 C.ar 1 <1> -0.0472 19 O19 -2.5723 -3.7620 0.1000 O.3 1 <1> -0.3747 20 C20 -2.7511 -2.2328 2.4896 C.3 1 <1> -0.0048 21 C21 -4.0271 -1.4968 2.1577 C.2 1 <1> -0.0804 22 C22 -5.0689 -1.5492 2.9988 C.2 1 <1> -0.0793 23 C23 -6.3449 -0.8132 2.6669 C.3 1 <1> -0.0440 24 C24 -4.9670 -2.3444 4.2784 C.3 1 <1> -0.0440 25 H25 1.2946 0.6265 1.8711 H 1 <1> 0.0628 26 H26 0.3586 1.6104 -0.8875 H 1 <1> 0.0415 27 H27 -0.3252 2.0751 0.7129 H 1 <1> 0.0415 28 H28 4.9901 -0.3381 0.3116 H 1 <1> 0.0751 29 H29 6.1372 3.7989 0.5948 H 1 <1> 0.0728 30 H30 3.7472 4.4685 0.4961 H 1 <1> 0.0717 31 H31 7.0920 0.3715 0.4670 H 1 <1> 0.1958 32 H32 -0.8336 -0.3007 2.4916 H 1 <1> 0.0663 33 H33 -0.6850 -3.0895 -1.6170 H 1 <1> 0.0678 34 H34 0.9410 -1.2361 -1.3144 H 1 <1> 0.0660 35 H35 -3.1452 -3.7975 0.8570 H 1 <1> 0.1944 36 H36 -2.9627 -3.3114 2.5306 H 1 <1> 0.0362 37 H37 -2.3835 -1.8853 3.4663 H 1 <1> 0.0362 38 H38 -4.1007 -0.9234 1.2348 H 1 <1> 0.0575 39 H39 -7.0738 -0.9783 3.4740 H 1 <1> 0.0274 40 H40 -6.1444 0.2649 2.5803 H 1 <1> 0.0274 41 H41 -6.7629 -1.1939 1.7234 H 1 <1> 0.0274 42 H42 -3.9685 -2.8022 4.3370 H 1 <1> 0.0274 43 H43 -5.1083 -1.6812 5.1445 H 1 <1> 0.0274 44 H44 -5.7267 -3.1398 4.2872 H 1 <1> 0.0274 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 1 1 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 5 ar 12 8 11 1 13 4 12 2 14 2 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 13 ar 21 16 19 1 22 15 20 1 23 20 21 1 24 21 22 2 25 22 23 1 26 22 24 1 27 2 25 1 28 3 26 1 29 3 27 1 30 7 28 1 31 9 29 1 32 10 30 1 33 11 31 1 34 14 32 1 35 17 33 1 36 18 34 1 37 19 35 1 38 20 36 1 39 20 37 1 40 21 38 1 41 23 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 24 44 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 30 33 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:56 2004 @MOLECULE 30 33 1 55 58 1 0 0 SMALL GASTEIGER @ATOM 1 O1 2.4194 -0.3647 0.6766 O.3 1 <1> -0.3456 2 C2 1.5033 -1.0243 1.5546 C.3 1 <1> 0.0924 3 C3 1.8166 -0.6824 3.0231 C.3 1 <1> 0.0474 4 C4 3.2563 -1.0158 3.3315 C.2 1 <1> 0.1593 5 C5 4.1847 -0.9813 2.1794 C.ar 1 <1> 0.0704 6 C6 3.7402 -0.6581 0.8918 C.ar 1 <1> 0.0952 7 C7 4.6454 -0.6347 -0.1760 C.ar 1 <1> 0.0085 8 C8 5.9951 -0.9345 0.0439 C.ar 1 <1> 0.0765 9 C9 6.4396 -1.2577 1.3315 C.ar 1 <1> -0.0182 10 C10 5.5344 -1.2811 2.3992 C.ar 1 <1> -0.0271 11 O11 6.8809 -0.9116 -1.0010 O.3 1 <1> -0.3708 12 O12 3.6336 -1.2982 4.4676 O.2 1 <1> -0.3368 13 C13 0.0872 -0.6197 1.2214 C.ar 1 <1> -0.0130 14 C14 -0.1855 0.6844 0.7913 C.ar 1 <1> -0.0402 15 C15 -1.4984 1.0595 0.4825 C.ar 1 <1> 0.0090 16 C16 -2.5387 0.1305 0.6036 C.ar 1 <1> 0.0802 17 C17 -2.2661 -1.1736 1.0337 C.ar 1 <1> -0.0094 18 C18 -0.9531 -1.5487 1.3426 C.ar 1 <1> -0.0439 19 C19 -3.3881 -2.1756 1.1644 C.3 1 <1> -0.0048 20 C20 -3.5738 -2.8975 -0.1488 C.2 1 <1> -0.0805 21 C21 -4.5579 -3.7967 -0.2857 C.2 1 <1> -0.0793 22 C22 -4.7436 -4.5185 -1.5990 C.3 1 <1> -0.0440 23 C23 -5.4810 -4.0881 0.8731 C.3 1 <1> -0.0440 24 O24 -3.8247 0.4942 0.3022 O.3 1 <1> -0.3492 25 C25 -4.1330 1.8233 0.7303 C.3 1 <1> 0.0778 26 C26 -3.1506 2.8183 0.1603 C.2 1 <1> -0.0545 27 C27 -1.8810 2.4128 0.0212 C.2 1 <1> -0.0509 28 C28 -5.5521 2.1912 0.3066 C.3 1 <1> -0.0350 29 C29 -4.1224 1.8954 2.2546 C.3 1 <1> -0.0350 30 H30 1.5541 -2.1006 1.4044 H 1 <1> 0.0627 31 H31 1.6569 0.3920 3.1964 H 1 <1> 0.0415 32 H32 1.1667 -1.2702 3.6879 H 1 <1> 0.0415 33 H33 4.3012 -0.3845 -1.1730 H 1 <1> 0.0751 34 H34 7.4847 -1.4898 1.5018 H 1 <1> 0.0728 35 H35 5.8786 -1.5314 3.3962 H 1 <1> 0.0717 36 H36 6.4162 -0.6756 -1.7953 H 1 <1> 0.1958 37 H37 0.6200 1.4037 0.6974 H 1 <1> 0.0665 38 H38 -0.7420 -2.5585 1.6756 H 1 <1> 0.0661 39 H39 -3.1418 -2.9118 1.9436 H 1 <1> 0.0361 40 H40 -4.3235 -1.6568 1.4208 H 1 <1> 0.0361 41 H41 -2.9080 -2.6874 -0.9846 H 1 <1> 0.0575 42 H42 -5.5957 -5.2085 -1.5110 H 1 <1> 0.0274 43 H43 -4.9512 -3.7933 -2.3995 H 1 <1> 0.0274 44 H44 -3.8390 -5.0956 -1.8411 H 1 <1> 0.0274 45 H45 -5.1851 -3.4672 1.7316 H 1 <1> 0.0274 46 H46 -6.5179 -3.8463 0.5967 H 1 <1> 0.0274 47 H47 -5.4057 -5.1486 1.1552 H 1 <1> 0.0274 48 H48 -3.4606 3.8224 -0.1255 H 1 <1> 0.0599 49 H49 -1.1387 3.0719 -0.4265 H 1 <1> 0.0632 50 H50 -5.7723 3.2150 0.6434 H 1 <1> 0.0258 51 H51 -5.6395 2.1480 -0.7890 H 1 <1> 0.0258 52 H52 -6.2725 1.4997 0.7679 H 1 <1> 0.0258 53 H53 -4.3611 2.9230 2.5662 H 1 <1> 0.0258 54 H54 -4.8781 1.2112 2.6678 H 1 <1> 0.0258 55 H55 -3.1259 1.6279 2.6359 H 1 <1> 0.0258 @BOND 1 1 2 1 2 2 30 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 ar 7 6 1 1 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 5 ar 13 8 11 1 14 4 12 2 15 2 13 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 13 ar 22 17 19 1 23 19 20 1 24 20 21 2 25 21 22 1 26 21 23 1 27 16 24 1 28 24 25 1 29 25 26 1 30 26 27 2 31 27 15 1 32 25 28 1 33 25 29 1 34 3 31 1 35 3 32 1 36 7 33 1 37 9 34 1 38 10 35 1 39 11 36 1 40 14 37 1 41 18 38 1 42 19 39 1 43 19 40 1 44 20 41 1 45 22 42 1 46 22 43 1 47 22 44 1 48 23 45 1 49 23 46 1 50 23 47 1 51 26 48 1 52 27 49 1 53 28 50 1 54 28 51 1 55 28 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 29 31 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:56 2004 @MOLECULE 29 31 1 57 59 1 0 0 SMALL GASTEIGER @ATOM 1 O1 1.9830 -0.5856 2.9328 O.3 1 <1> -0.3456 2 C2 0.7210 -0.7749 3.5782 C.3 1 <1> 0.0925 3 C3 0.4799 0.3217 4.6322 C.3 1 <1> 0.0474 4 C4 1.6307 0.3562 5.6092 C.2 1 <1> 0.1593 5 C5 2.9299 -0.1246 5.0883 C.ar 1 <1> 0.0704 6 C6 3.0665 -0.5792 3.7712 C.ar 1 <1> 0.0952 7 C7 4.3103 -1.0272 3.3108 C.ar 1 <1> 0.0085 8 C8 5.4177 -1.0207 4.1674 C.ar 1 <1> 0.0765 9 C9 5.2811 -0.5662 5.4845 C.ar 1 <1> -0.0182 10 C10 4.0373 -0.1181 5.9450 C.ar 1 <1> -0.0271 11 O11 6.6349 -1.4592 3.7168 O.3 1 <1> -0.3708 12 O12 1.4969 0.7581 6.7639 O.2 1 <1> -0.3368 13 C13 -0.3892 -0.7601 2.5548 C.ar 1 <1> -0.0131 14 C14 -0.2313 -0.0461 1.3610 C.ar 1 <1> -0.0438 15 C15 -1.2607 -0.0323 0.4122 C.ar 1 <1> -0.0099 16 C16 -2.4480 -0.7325 0.6572 C.ar 1 <1> 0.0718 17 C17 -2.6059 -1.4466 1.8511 C.ar 1 <1> -0.0099 18 C18 -1.5765 -1.4603 2.7999 C.ar 1 <1> -0.0438 19 C19 -3.8864 -2.2018 2.1154 C.3 1 <1> -0.0048 20 C20 -3.7755 -3.5957 1.5453 C.2 1 <1> -0.0804 21 C21 -4.8236 -4.4286 1.6034 C.2 1 <1> -0.0793 22 C22 -4.7127 -5.8225 1.0333 C.3 1 <1> -0.0440 23 C23 -6.1154 -3.9735 2.2390 C.3 1 <1> -0.0440 24 O24 -3.4553 -0.7191 -0.2712 O.3 1 <1> -0.3744 25 C25 -1.0904 0.7378 -0.8754 C.3 1 <1> -0.0048 26 C26 -1.6511 2.1297 -0.7074 C.2 1 <1> -0.0804 27 C27 -1.6672 2.9755 -1.7466 C.2 1 <1> -0.0793 28 C28 -2.2280 4.3674 -1.5786 C.3 1 <1> -0.0440 29 C29 -1.1247 2.5367 -3.0857 C.3 1 <1> -0.0440 30 H30 0.7150 -1.7568 4.0739 H 1 <1> 0.0628 31 H31 0.4053 1.3016 4.1381 H 1 <1> 0.0415 32 H32 -0.4472 0.1085 5.1844 H 1 <1> 0.0415 33 H33 4.4160 -1.3792 2.2910 H 1 <1> 0.0751 34 H34 6.1385 -0.5613 6.1478 H 1 <1> 0.0728 35 H35 3.9316 0.2339 6.9648 H 1 <1> 0.0717 36 H36 6.5501 -1.7289 2.8098 H 1 <1> 0.1958 37 H37 0.6880 0.4961 1.1713 H 1 <1> 0.0663 38 H38 -1.6988 -2.0131 3.7243 H 1 <1> 0.0663 39 H39 -4.0604 -2.2732 3.1992 H 1 <1> 0.0362 40 H40 -4.7299 -1.6861 1.6333 H 1 <1> 0.0362 41 H41 -2.8438 -3.9240 1.0870 H 1 <1> 0.0575 42 H42 -5.6698 -6.3453 1.1768 H 1 <1> 0.0274 43 H43 -4.4906 -5.7711 -0.0428 H 1 <1> 0.0274 44 H44 -3.9192 -6.3787 1.5539 H 1 <1> 0.0274 45 H45 -5.9963 -2.9380 2.5904 H 1 <1> 0.0274 46 H46 -6.9299 -4.0097 1.5006 H 1 <1> 0.0274 47 H47 -6.3584 -4.6172 3.0972 H 1 <1> 0.0274 48 H48 -3.1845 -0.1922 -1.0138 H 1 <1> 0.1944 49 H49 -0.0222 0.8123 -1.1270 H 1 <1> 0.0362 50 H50 -1.6325 0.2313 -1.6875 H 1 <1> 0.0362 51 H51 -2.0424 2.4462 0.2583 H 1 <1> 0.0575 52 H52 -2.1524 4.9020 -2.5370 H 1 <1> 0.0274 53 H53 -3.2857 4.3123 -1.2817 H 1 <1> 0.0274 54 H54 -1.6527 4.9142 -0.8171 H 1 <1> 0.0274 55 H55 -0.7657 1.5001 -3.0044 H 1 <1> 0.0274 56 H56 -1.9189 2.5821 -3.8453 H 1 <1> 0.0274 57 H57 -0.2859 3.1841 -3.3810 H 1 <1> 0.0274 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 1 1 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 5 ar 12 8 11 1 13 4 12 2 14 2 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 13 ar 21 17 19 1 22 19 20 1 23 20 21 2 24 21 22 1 25 21 23 1 26 16 24 1 27 15 25 1 28 25 26 1 29 26 27 2 30 27 28 1 31 27 29 1 32 2 30 1 33 3 31 1 34 3 32 1 35 7 33 1 36 9 34 1 37 10 35 1 38 11 36 1 39 14 37 1 40 18 38 1 41 19 39 1 42 19 40 1 43 20 41 1 44 22 42 1 45 22 43 1 46 22 44 1 47 23 45 1 48 23 46 1 49 23 47 1 50 24 48 1 51 25 49 1 52 25 50 1 53 26 51 1 54 28 52 1 55 28 53 1 56 28 54 1 57 29 55 1 58 29 56 1 59 29 57 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 38 41 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:56 2004 @MOLECULE 38 41 1 68 71 1 0 0 SMALL GASTEIGER @ATOM 1 O1 -0.0851 -1.9601 -0.5216 O.3 1 <1> -0.3706 2 C2 -0.8101 -2.0677 0.6359 C.ar 1 <1> 0.0908 3 C3 -2.1277 -2.5389 0.5953 C.ar 1 <1> 0.0448 4 C4 -2.8686 -2.6488 1.7782 C.ar 1 <1> 0.0103 5 C5 -4.1863 -3.1200 1.7376 C.ar 1 <1> 0.0063 6 C6 -4.7631 -3.4814 0.5142 C.ar 1 <1> 0.1039 7 C7 -4.0223 -3.3715 -0.6686 C.ar 1 <1> 0.1139 8 C8 -2.7046 -2.9003 -0.6280 C.ar 1 <1> 0.0776 9 C9 -1.9214 -2.7841 -1.8785 C.2 1 <1> 0.1435 10 O10 -1.6513 -3.7913 -2.5308 O.2 1 <1> -0.3407 11 O11 -4.5867 -3.7252 -1.8658 O.3 1 <1> -0.3692 12 O12 -6.0525 -3.9426 0.4746 O.3 1 <1> -0.3697 13 C13 -4.9853 -3.2385 3.0134 C.3 1 <1> -0.0141 14 C14 -5.6086 -1.8871 3.3506 C.3 1 <1> -0.0577 15 C15 -6.0892 -4.2757 2.8277 C.3 1 <1> -0.0577 16 C16 -2.2917 -2.2874 3.0016 C.ar 1 <1> -0.0352 17 C17 -0.9741 -1.8162 3.0421 C.ar 1 <1> -0.0252 18 C18 -0.2332 -1.7063 1.8593 C.ar 1 <1> 0.0335 19 C19 1.1597 -1.2081 1.9022 C.ar 1 <1> 0.0335 20 C20 1.4146 0.1660 1.8185 C.ar 1 <1> 0.0908 21 C21 2.7323 0.6372 1.8591 C.ar 1 <1> 0.0448 22 C22 3.7951 -0.2656 1.9833 C.ar 1 <1> 0.0103 23 C23 5.1128 0.2057 2.0238 C.ar 1 <1> 0.0063 24 C24 5.3677 1.5797 1.9402 C.ar 1 <1> 0.1039 25 C25 4.3049 2.4825 1.8160 C.ar 1 <1> 0.1139 26 C26 2.9872 2.0113 1.7754 C.ar 1 <1> 0.0776 27 C27 1.8637 2.9657 1.6441 C.2 1 <1> 0.1435 28 O28 1.6513 3.7913 2.5308 O.2 1 <1> -0.3407 29 O29 4.5543 3.8271 1.7341 O.3 1 <1> -0.3692 30 O30 6.6571 2.0409 1.9799 O.3 1 <1> -0.3697 31 C31 6.2591 -0.7681 2.1578 C.3 1 <1> -0.0141 32 C32 6.6263 -1.3140 0.7809 C.3 1 <1> -0.0577 33 C33 7.4656 -0.0537 2.7601 C.3 1 <1> -0.0577 34 C34 3.5402 -1.6397 2.0669 C.ar 1 <1> -0.0352 35 C35 2.2225 -2.1109 2.0263 C.ar 1 <1> -0.0252 36 C36 1.9476 -3.5929 2.1166 C.3 1 <1> -0.0344 37 O37 0.3746 1.0494 1.6970 O.3 1 <1> -0.3706 38 C38 -0.3519 -1.4264 4.3616 C.3 1 <1> -0.0344 39 H39 -0.6232 -2.2443 -1.2511 H 1 <1> 0.1956 40 H40 -1.5843 -1.8069 -2.2210 H 1 <1> 0.1293 41 H41 -5.4767 -4.0203 -1.7130 H 1 <1> 0.1956 42 H42 -6.4043 -3.9535 1.3570 H 1 <1> 0.1956 43 H43 -4.3304 -3.5633 3.8353 H 1 <1> 0.0355 44 H44 -6.1884 -1.9822 4.2805 H 1 <1> 0.0236 45 H45 -4.8187 -1.1356 3.4963 H 1 <1> 0.0236 46 H46 -6.2815 -1.5716 2.5397 H 1 <1> 0.0236 47 H47 -5.6317 -5.2462 2.5851 H 1 <1> 0.0236 48 H48 -6.6700 -4.3758 3.7565 H 1 <1> 0.0236 49 H49 -6.7510 -3.9754 2.0020 H 1 <1> 0.0236 50 H50 -2.8653 -2.3725 3.9175 H 1 <1> 0.0703 51 H51 1.2251 2.9370 0.7625 H 1 <1> 0.1293 52 H52 5.4924 3.9708 1.7767 H 1 <1> 0.1956 53 H53 7.2475 1.3016 2.0658 H 1 <1> 0.1956 54 H54 5.9705 -1.5954 2.8228 H 1 <1> 0.0355 55 H55 7.4614 -2.0220 0.8874 H 1 <1> 0.0236 56 H56 5.7646 -1.8397 0.3438 H 1 <1> 0.0236 57 H57 6.9370 -0.4903 0.1215 H 1 <1> 0.0236 58 H58 7.1926 0.3364 3.7517 H 1 <1> 0.0236 59 H59 8.3024 -0.7590 2.8707 H 1 <1> 0.0236 60 H60 7.7651 0.7855 2.1151 H 1 <1> 0.0236 61 H61 4.3631 -2.3388 2.1631 H 1 <1> 0.0703 62 H62 2.9034 -4.1295 2.2086 H 1 <1> 0.0288 63 H63 1.3303 -3.8067 3.0016 H 1 <1> 0.0288 64 H64 1.4311 -3.9347 1.2076 H 1 <1> 0.0288 65 H65 -0.4427 0.5653 1.6855 H 1 <1> 0.1956 66 H66 -1.0873 -1.5832 5.1645 H 1 <1> 0.0288 67 H67 0.5320 -2.0508 4.5585 H 1 <1> 0.0288 68 H68 -0.0643 -0.3649 4.3417 H 1 <1> 0.0288 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 3 ar 9 8 9 1 10 9 10 2 11 7 11 1 12 6 12 1 13 5 13 1 14 13 14 1 15 13 15 1 16 4 16 ar 17 16 17 ar 18 17 18 ar 19 18 2 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 26 21 ar 29 26 27 1 30 27 28 2 31 25 29 1 32 24 30 1 33 23 31 1 34 31 32 1 35 31 33 1 36 22 34 ar 37 34 35 ar 38 35 19 ar 39 35 36 1 40 20 37 1 41 17 38 1 42 1 39 1 43 9 40 1 44 11 41 1 45 12 42 1 46 13 43 1 47 14 44 1 48 14 45 1 49 14 46 1 50 15 47 1 51 15 48 1 52 15 49 1 53 16 50 1 54 27 51 1 55 29 52 1 56 30 53 1 57 31 54 1 58 32 55 1 59 32 56 1 60 32 57 1 61 33 58 1 62 33 59 1 63 33 60 1 64 34 61 1 65 36 62 1 66 36 63 1 67 36 64 1 68 37 65 1 69 38 66 1 70 38 67 1 71 38 68 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 24 26 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:56 2004 @MOLECULE 24 26 1 46 48 1 0 0 SMALL GASTEIGER @ATOM 1 N1 3.4558 2.1782 1.8983 N.am 1 <1> -0.2347 2 C2 2.3240 2.2836 1.1516 C.2 1 <1> 0.1470 3 N3 1.3276 3.2650 1.0871 N.2 1 <1> -0.2659 4 C4 0.4387 2.8817 0.1897 C.2 1 <1> 0.0970 5 N5 0.8288 1.6856 -0.3269 N.pl3 1 <1> -0.2616 6 C6 1.9943 1.3258 0.2744 C.2 1 <1> 0.1572 7 C7 2.9014 0.1626 0.1530 C.2 1 <1> 0.2614 8 N8 3.9877 0.1367 0.9200 N.am 1 <1> -0.1997 9 C9 4.2552 1.1229 1.7712 C.2 1 <1> 0.3173 10 O10 5.2880 1.0561 2.4722 O.2 1 <1> -0.3163 11 C11 4.9102 -1.0038 0.8249 C.3 1 <1> 0.0347 12 O12 2.6581 -0.7519 -0.6328 O.2 1 <1> -0.3293 13 C13 0.1149 0.9159 -1.3558 C.3 1 <1> 0.0755 14 C14 -0.7241 -0.1722 -0.6874 C.3 1 <1> -0.0117 15 N15 -1.4989 -0.8906 -1.7094 N.4 1 <1> 0.2283 16 C16 -2.3542 -1.8946 -1.0601 C.3 1 <1> -0.0365 17 C17 -3.1639 -2.6354 -2.1203 C.3 1 <1> -0.0245 18 C18 -0.8050 3.6448 -0.1989 C.3 1 <1> 0.0279 19 C19 -2.0049 3.0324 0.4831 C.ar 1 <1> -0.0402 20 C20 -2.9488 2.3206 -0.2668 C.ar 1 <1> -0.0582 21 C21 -4.0614 1.7529 0.3655 C.ar 1 <1> -0.0615 22 C22 -4.2300 1.8969 1.7478 C.ar 1 <1> -0.0617 23 C23 -3.2862 2.6087 2.4978 C.ar 1 <1> -0.0615 24 C24 -2.1736 3.1765 1.8654 C.ar 1 <1> -0.0582 25 H25 3.6891 2.9009 2.5489 H 1 <1> 0.1990 26 H26 4.5275 -1.7125 0.0757 H 1 <1> 0.0513 27 H27 5.9059 -0.6558 0.5129 H 1 <1> 0.0513 28 H28 4.9786 -1.5130 1.7975 H 1 <1> 0.0513 29 H29 -0.5520 1.5812 -1.9236 H 1 <1> 0.0591 30 H30 0.8380 0.4409 -2.0351 H 1 <1> 0.0591 31 H31 -0.0658 -0.8870 -0.1720 H 1 <1> 0.0835 32 H32 -1.4202 0.2829 0.0325 H 1 <1> 0.0835 33 H33 -2.0826 -0.2422 -2.2143 H 1 <1> 0.2014 34 H34 -0.8733 -1.3580 -2.3467 H 1 <1> 0.2014 35 H35 -1.7311 -2.6201 -0.5167 H 1 <1> 0.0811 36 H36 -3.0475 -1.4000 -0.3639 H 1 <1> 0.0811 37 H37 -3.8006 -3.3841 -1.6263 H 1 <1> 0.0281 38 H38 -3.8030 -1.9267 -2.6673 H 1 <1> 0.0281 39 H39 -2.4866 -3.1469 -2.8201 H 1 <1> 0.0281 40 H40 -0.7128 4.6942 0.1175 H 1 <1> 0.0391 41 H41 -0.9495 3.5927 -1.2881 H 1 <1> 0.0391 42 H42 -2.8182 2.2090 -1.3371 H 1 <1> 0.0620 43 H43 -4.7923 1.2019 -0.2152 H 1 <1> 0.0618 44 H44 -5.0914 1.4572 2.2374 H 1 <1> 0.0618 45 H45 -3.4168 2.7202 3.5681 H 1 <1> 0.0618 46 H46 -1.4428 3.7277 2.4461 H 1 <1> 0.0620 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 1 6 6 2 2 7 6 7 1 8 7 8 1 9 8 9 1 10 9 1 1 11 9 10 2 12 8 11 1 13 7 12 2 14 5 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 4 18 1 20 18 19 1 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 19 ar 27 1 25 1 28 11 26 1 29 11 27 1 30 11 28 1 31 13 29 1 32 13 30 1 33 14 31 1 34 14 32 1 35 15 33 1 36 15 34 1 37 16 35 1 38 16 36 1 39 17 37 1 40 17 38 1 41 17 39 1 42 18 40 1 43 18 41 1 44 20 42 1 45 21 43 1 46 22 44 1 47 23 45 1 48 24 46 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 23 25 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:56 2004 @MOLECULE 23 25 1 43 45 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.4393 -0.9745 -0.9720 N.pl3 1 <1> -0.2616 2 C2 -0.4734 -0.5903 -1.9042 C.2 1 <1> 0.0970 3 N3 -0.0676 0.5385 -2.4551 N.2 1 <1> -0.2657 4 C4 1.1477 0.8943 -1.8580 C.2 1 <1> 0.1493 5 C5 1.4365 -0.0499 -0.9521 C.2 1 <1> 0.1573 6 C6 2.6876 0.0982 -0.1755 C.2 1 <1> 0.2614 7 N7 3.4468 1.1609 -0.4267 N.am 1 <1> -0.1996 8 C8 3.1064 2.0658 -1.3400 C.2 1 <1> 0.3196 9 N9 1.9859 1.9484 -2.0469 N.am 1 <1> -0.2235 10 C10 1.6489 2.9724 -3.0463 C.3 1 <1> 0.0305 11 O11 3.8551 3.0470 -1.5382 O.2 1 <1> -0.3161 12 C12 4.6968 1.3403 0.3259 C.3 1 <1> 0.0347 13 O13 3.0135 -0.7316 0.6719 O.2 1 <1> -0.3293 14 C14 -1.7416 -1.3326 -2.2517 C.3 1 <1> 0.0279 15 C15 -2.6837 -1.2992 -1.0721 C.ar 1 <1> -0.0402 16 C16 -3.1716 -2.4951 -0.5318 C.ar 1 <1> -0.0582 17 C17 -4.0450 -2.4641 0.5619 C.ar 1 <1> -0.0615 18 C18 -4.4305 -1.2373 1.1154 C.ar 1 <1> -0.0617 19 C19 -3.9426 -0.0415 0.5752 C.ar 1 <1> -0.0615 20 C20 -3.0692 -0.0724 -0.5186 C.ar 1 <1> -0.0582 21 C21 0.3616 -2.1788 -0.1327 C.3 1 <1> 0.0755 22 C22 -0.1383 -1.7975 1.2600 C.3 1 <1> -0.0134 23 N23 -0.3515 -3.0158 2.0546 N.4 1 <1> 0.2201 24 H24 2.4388 3.7379 -3.0551 H 1 <1> 0.0507 25 H25 1.5825 2.5149 -4.0444 H 1 <1> 0.0507 26 H26 0.6917 3.4485 -2.7875 H 1 <1> 0.0507 27 H27 4.8139 0.5036 1.0303 H 1 <1> 0.0513 28 H28 5.5526 1.3493 -0.3650 H 1 <1> 0.0513 29 H29 4.6619 2.2828 0.8919 H 1 <1> 0.0513 30 H30 -2.2310 -0.8525 -3.1119 H 1 <1> 0.0391 31 H31 -1.5070 -2.3804 -2.4904 H 1 <1> 0.0391 32 H32 -2.8731 -3.4450 -0.9603 H 1 <1> 0.0620 33 H33 -4.4228 -3.3900 0.9802 H 1 <1> 0.0618 34 H34 -5.1068 -1.2133 1.9622 H 1 <1> 0.0618 35 H35 -4.2410 0.9084 1.0038 H 1 <1> 0.0618 36 H36 -2.6915 0.8536 -0.9369 H 1 <1> 0.0620 37 H37 -0.3403 -2.8992 -0.5780 H 1 <1> 0.0591 38 H38 1.3586 -2.6344 -0.0407 H 1 <1> 0.0591 39 H39 0.6095 -1.1690 1.7656 H 1 <1> 0.0835 40 H40 -1.0913 -1.2543 1.1785 H 1 <1> 0.0835 41 H41 -0.6809 -2.7563 2.9712 H 1 <1> 0.1995 42 H42 -1.0430 -3.5993 1.6104 H 1 <1> 0.1995 43 H43 0.5156 -3.5211 2.1484 H 1 <1> 0.1995 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 4 1 11 9 10 1 12 8 11 2 13 7 12 1 14 6 13 2 15 2 14 1 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 15 ar 23 1 21 1 24 21 22 1 25 22 23 1 26 10 24 1 27 10 25 1 28 10 26 1 29 12 27 1 30 12 28 1 31 12 29 1 32 14 30 1 33 14 31 1 34 16 32 1 35 17 33 1 36 18 34 1 37 19 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 22 40 1 43 23 41 1 44 23 42 1 45 23 43 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 28 31 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:56 2004 @MOLECULE 28 31 1 54 57 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.8395 1.5968 1.4912 N.pl3 1 <1> -0.2616 2 C2 1.6502 0.7563 2.1883 C.2 1 <1> 0.0970 3 N3 2.7766 0.6005 1.5180 N.2 1 <1> -0.2657 4 C4 2.6894 1.3664 0.3493 C.2 1 <1> 0.1493 5 C5 1.4918 1.9675 0.3569 C.2 1 <1> 0.1573 6 C6 1.1525 2.8447 -0.7858 C.2 1 <1> 0.2614 7 N7 2.0595 2.9808 -1.7490 N.am 1 <1> -0.1996 8 C8 3.2332 2.3570 -1.7002 C.2 1 <1> 0.3196 9 N9 3.5545 1.5651 -0.6811 N.am 1 <1> -0.2235 10 C10 4.8630 0.8954 -0.6682 C.3 1 <1> 0.0305 11 O11 4.0512 2.5184 -2.6315 O.2 1 <1> -0.3161 12 C12 1.7565 3.8444 -2.8993 C.3 1 <1> 0.0347 13 O13 0.0706 3.4271 -0.8427 O.2 1 <1> -0.3293 14 C14 1.3167 0.1082 3.5108 C.3 1 <1> 0.0279 15 C15 0.5332 -1.1593 3.2668 C.ar 1 <1> -0.0402 16 C16 -0.8215 -1.2227 3.6145 C.ar 1 <1> -0.0582 17 C17 -1.5480 -2.3979 3.3882 C.ar 1 <1> -0.0615 18 C18 -0.9198 -3.5096 2.8144 C.ar 1 <1> -0.0617 19 C19 0.4348 -3.4463 2.4667 C.ar 1 <1> -0.0615 20 C20 1.1613 -2.2711 2.6929 C.ar 1 <1> -0.0582 21 C21 -0.5066 2.0292 1.8936 C.3 1 <1> 0.0756 22 C22 -1.5510 1.2668 1.0795 C.3 1 <1> -0.0097 23 N23 -2.8199 1.2314 1.8208 N.4 1 <1> 0.2400 24 C24 -3.6937 0.1976 1.2475 C.3 1 <1> -0.0078 25 C25 -5.0924 0.2231 1.8896 C.3 1 <1> 0.0878 26 O26 -5.6772 1.5243 1.7905 O.3 1 <1> -0.3693 27 C27 -4.8579 2.5245 2.4015 C.3 1 <1> 0.0878 28 C28 -3.4520 2.5577 1.7739 C.3 1 <1> -0.0078 29 H29 5.4176 1.1754 -1.5760 H 1 <1> 0.0507 30 H30 5.4378 1.2120 0.2146 H 1 <1> 0.0507 31 H31 4.7257 -0.1959 -0.6547 H 1 <1> 0.0507 32 H32 0.7517 4.2731 -2.7704 H 1 <1> 0.0513 33 H33 2.4899 4.6621 -2.9579 H 1 <1> 0.0513 34 H34 1.7778 3.2543 -3.8273 H 1 <1> 0.0513 35 H35 2.2435 -0.1438 4.0469 H 1 <1> 0.0391 36 H36 0.7064 0.7926 4.1182 H 1 <1> 0.0391 37 H37 -1.3079 -0.3619 4.0589 H 1 <1> 0.0620 38 H38 -2.5969 -2.4470 3.6573 H 1 <1> 0.0618 39 H39 -1.4823 -4.4195 2.6393 H 1 <1> 0.0618 40 H40 0.9212 -4.3072 2.0224 H 1 <1> 0.0618 41 H41 2.2102 -2.2220 2.4237 H 1 <1> 0.0620 42 H42 -0.6630 1.8167 2.9614 H 1 <1> 0.0591 43 H43 -0.6245 3.1063 1.7044 H 1 <1> 0.0591 44 H44 -1.7153 1.7725 0.1166 H 1 <1> 0.0836 45 H45 -1.2100 0.2352 0.9080 H 1 <1> 0.0836 46 H46 -2.6377 1.0090 2.7869 H 1 <1> 0.2036 47 H47 -3.8047 0.3727 0.1672 H 1 <1> 0.0837 48 H48 -3.2494 -0.7932 1.4232 H 1 <1> 0.0837 49 H49 -5.7463 -0.4940 1.3718 H 1 <1> 0.0613 50 H50 -5.0119 -0.0434 2.9537 H 1 <1> 0.0613 51 H51 -5.3234 3.5115 2.2634 H 1 <1> 0.0613 52 H52 -4.7543 2.3055 3.4745 H 1 <1> 0.0613 53 H53 -3.5283 2.8704 0.7221 H 1 <1> 0.0837 54 H54 -2.8197 3.2650 2.3305 H 1 <1> 0.0837 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 4 1 11 9 10 1 12 8 11 2 13 7 12 1 14 6 13 2 15 2 14 1 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 15 ar 23 1 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 23 1 32 10 29 1 33 10 30 1 34 10 31 1 35 12 32 1 36 12 33 1 37 12 34 1 38 14 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 18 39 1 43 19 40 1 44 20 41 1 45 21 42 1 46 21 43 1 47 22 44 1 48 22 45 1 49 23 46 1 50 24 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 28 54 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 25 29 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:57 2004 @MOLECULE 25 29 1 48 52 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.8969 -0.2560 1.6609 N.ar 1 <1> -0.0275 2 C2 -0.2226 -1.0241 1.3973 C.ar 1 <1> 0.3002 3 N3 -0.3067 -1.9071 0.3928 N.ar 1 <1> -0.1684 4 C4 0.6956 -2.1372 -0.4663 C.ar 1 <1> 0.1054 5 C5 1.8087 -1.3425 -0.1672 C.ar 1 <1> 0.1030 6 C6 2.0055 -0.3969 0.8463 C.ar 1 <1> 0.2192 7 C7 3.3737 0.1477 0.6981 C.ar 1 <1> 0.0693 8 C8 3.9617 -0.4872 -0.4024 C.ar 1 <1> 0.0080 9 C9 5.2705 -0.1641 -0.7802 C.ar 1 <1> -0.0573 10 C10 5.9913 0.7940 -0.0574 C.ar 1 <1> -0.0685 11 C11 5.4034 1.4290 1.0431 C.ar 1 <1> -0.0651 12 C12 4.0946 1.1059 1.4209 C.ar 1 <1> -0.0378 13 C13 2.9651 -1.4341 -0.9509 C.ar 1 <1> 0.0131 14 C14 3.0085 -2.3204 -2.0338 C.ar 1 <1> -0.0558 15 C15 1.8955 -3.1151 -2.3329 C.ar 1 <1> -0.0625 16 C16 0.7390 -3.0235 -1.5491 C.ar 1 <1> -0.0299 17 C17 -1.4240 -0.8576 2.2966 C.3 1 <1> 0.0816 18 N18 -2.0300 0.4616 2.0655 N.4 1 <1> 0.2583 19 C19 -2.9606 0.7719 3.1603 C.3 1 <1> 0.0111 20 C20 -3.6812 2.1079 2.9057 C.3 1 <1> 0.0092 21 N21 -4.3605 2.1179 1.6022 N.4 1 <1> 0.2405 22 C22 -3.4280 1.8053 0.5096 C.3 1 <1> 0.0092 23 C23 -2.7047 0.4689 0.7595 C.3 1 <1> 0.0111 24 C24 -4.9580 3.4413 1.3729 C.3 1 <1> -0.0427 25 O25 0.9068 0.5819 2.6548 O.3 1 <1> -0.1525 26 H26 5.7257 -0.6558 -1.6323 H 1 <1> 0.0584 27 H27 7.0047 1.0442 -0.3499 H 1 <1> 0.0573 28 H28 5.9616 2.1709 1.6027 H 1 <1> 0.0578 29 H29 3.6394 1.5976 2.2730 H 1 <1> 0.0633 30 H30 3.9039 -2.3913 -2.6406 H 1 <1> 0.0586 31 H31 1.9291 -3.8014 -3.1713 H 1 <1> 0.0583 32 H32 -0.1228 -3.6389 -1.7807 H 1 <1> 0.0651 33 H33 -2.1685 -1.6356 2.0723 H 1 <1> 0.1071 34 H34 -1.1142 -0.9275 3.3497 H 1 <1> 0.1071 35 H35 -1.3063 1.1628 2.0426 H 1 <1> 0.2056 36 H36 -3.7162 -0.0239 3.2360 H 1 <1> 0.0868 37 H37 -2.4025 0.8502 4.1049 H 1 <1> 0.0868 38 H38 -4.4353 2.2691 3.6901 H 1 <1> 0.0868 39 H39 -2.9456 2.9256 2.9188 H 1 <1> 0.0868 40 H40 -5.0999 1.4329 1.6105 H 1 <1> 0.2035 41 H41 -3.9855 1.7279 -0.4354 H 1 <1> 0.0868 42 H42 -2.6725 2.6013 0.4352 H 1 <1> 0.0868 43 H43 -3.4376 -0.3511 0.7425 H 1 <1> 0.0868 44 H44 -1.9481 0.3119 -0.0233 H 1 <1> 0.0868 45 H45 -5.6539 3.6672 2.1943 H 1 <1> 0.0778 46 H46 -4.1708 4.2092 1.3489 H 1 <1> 0.0778 47 H47 -5.5126 3.4430 0.4230 H 1 <1> 0.0778 48 H48 0.0680 0.5445 3.0993 H 1 <1> 0.3593 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 1 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 7 ar 14 8 13 ar 15 13 5 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 4 ar 20 2 17 1 21 17 18 1 22 18 19 1 23 19 20 1 24 20 21 1 25 21 22 1 26 22 23 1 27 23 18 1 28 21 24 1 29 1 25 1 30 9 26 1 31 10 27 1 32 11 28 1 33 12 29 1 34 14 30 1 35 15 31 1 36 16 32 1 37 17 33 1 38 17 34 1 39 18 35 1 40 19 36 1 41 19 37 1 42 20 38 1 43 20 39 1 44 21 40 1 45 22 41 1 46 22 42 1 47 23 43 1 48 23 44 1 49 24 45 1 50 24 46 1 51 24 47 1 52 25 48 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 43 46 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:57 2004 @MOLECULE 43 46 1 83 86 1 0 0 SMALL GASTEIGER @ATOM 1 N1 3.2245 2.5862 -2.9392 N.pl3 1 <1> -0.2980 2 C2 2.2026 2.0131 -2.2487 C.2 1 <1> 0.0333 3 C3 1.9557 2.3207 -0.9680 C.2 1 <1> 0.0693 4 C4 2.8742 3.3380 -0.3344 C.3 1 <1> 0.0639 5 C5 4.2630 3.1811 -0.9061 C.2 1 <1> 0.0693 6 C6 4.3382 2.8095 -2.1913 C.2 1 <1> 0.0333 7 C7 5.6968 2.6340 -2.8266 C.3 1 <1> -0.0262 8 C8 5.4745 3.4243 -0.0915 C.2 1 <1> 0.2783 9 O9 5.6471 4.5109 0.4356 O.2 1 <1> -0.2982 10 O10 6.3886 2.4438 0.0681 O.3 1 <1> -0.3082 11 C11 7.5213 2.7108 0.8992 C.3 1 <1> 0.0439 12 C12 2.9065 3.1436 1.1627 C.ar 1 <1> -0.0173 13 C13 2.3592 4.1172 2.0069 C.ar 1 <1> -0.0149 14 C14 2.3892 3.9370 3.3949 C.ar 1 <1> 0.1021 15 C15 2.9663 2.7832 3.9388 C.ar 1 <1> 0.1018 16 C16 3.5135 1.8097 3.0945 C.ar 1 <1> -0.0188 17 C17 3.4836 1.9899 1.7065 C.ar 1 <1> -0.0415 18 O18 2.9956 2.6069 5.2970 O.3 1 <1> -0.3577 19 C19 3.6339 1.4338 5.8081 C.3 1 <1> 0.0324 20 O20 1.8537 4.8897 4.2211 O.3 1 <1> -0.3577 21 C21 1.2365 6.0305 3.6188 C.3 1 <1> 0.0324 22 C22 0.8438 1.6974 -0.2159 C.2 1 <1> 0.2786 23 O23 1.0394 1.2483 0.9014 O.2 1 <1> -0.2982 24 O24 -0.3869 1.6259 -0.7663 O.3 1 <1> -0.3049 25 C25 -1.4395 1.0546 0.0150 C.3 1 <1> 0.0555 26 C26 -2.7264 1.0250 -0.8082 C.3 1 <1> -0.0259 27 C27 -3.8628 0.4607 0.0431 C.3 1 <1> -0.0209 28 C28 -5.1230 0.3855 -0.7854 C.ar 1 <1> -0.0222 29 C29 -5.9892 1.4826 -0.8613 C.ar 1 <1> 0.0183 30 N30 -7.1079 1.4174 -1.5961 N.ar 1 <1> -0.2894 31 C31 -7.4390 0.3135 -2.2798 C.ar 1 <1> 0.0152 32 C32 -6.6173 -0.8196 -2.2475 C.ar 1 <1> -0.0363 33 C33 -5.4415 -0.7825 -1.4886 C.ar 1 <1> -0.0477 34 C34 1.3221 1.0026 -2.9441 C.3 1 <1> -0.0262 35 C35 3.5750 1.7286 -4.0805 C.3 1 <1> 0.0302 36 C36 4.0824 0.3814 -3.5684 C.3 1 <1> -0.0282 37 C37 4.4819 -0.4964 -4.7536 C.3 1 <1> -0.0258 38 C38 4.9369 -1.8453 -4.2502 C.ar 1 <1> -0.0473 39 C39 6.2773 -2.0458 -3.8991 C.ar 1 <1> -0.0586 40 C40 6.6991 -3.2965 -3.4324 C.ar 1 <1> -0.0615 41 C41 5.7805 -4.3467 -3.3166 C.ar 1 <1> -0.0617 42 C42 4.4402 -4.1462 -3.6676 C.ar 1 <1> -0.0615 43 C43 4.0183 -2.8955 -4.1344 C.ar 1 <1> -0.0586 44 H44 2.5018 4.3517 -0.5434 H 1 <1> 0.0483 45 H45 6.4729 2.8551 -2.0791 H 1 <1> 0.0275 46 H46 5.8179 1.5969 -3.1726 H 1 <1> 0.0275 47 H47 5.8073 3.3273 -3.6734 H 1 <1> 0.0275 48 H48 8.1646 1.8189 0.9252 H 1 <1> 0.0508 49 H49 8.0959 3.5550 0.4903 H 1 <1> 0.0508 50 H50 7.1897 2.9432 1.9219 H 1 <1> 0.0508 51 H51 1.9122 5.0105 1.5858 H 1 <1> 0.0719 52 H52 3.9604 0.9163 3.5155 H 1 <1> 0.0716 53 H53 3.9073 1.2361 1.0528 H 1 <1> 0.0696 54 H54 3.5721 1.4421 6.9063 H 1 <1> 0.0492 55 H55 3.1268 0.5349 5.4277 H 1 <1> 0.0492 56 H56 4.6924 1.4222 5.5091 H 1 <1> 0.0492 57 H57 0.8602 6.6942 4.4112 H 1 <1> 0.0492 58 H58 1.9724 6.5785 3.0121 H 1 <1> 0.0492 59 H59 0.3935 5.7117 2.9883 H 1 <1> 0.0492 60 H60 -1.1758 0.0256 0.3005 H 1 <1> 0.0544 61 H61 -1.6073 1.6626 0.9162 H 1 <1> 0.0544 62 H62 -2.9908 2.0450 -1.1239 H 1 <1> 0.0289 63 H63 -2.5900 0.3828 -1.6907 H 1 <1> 0.0289 64 H64 -3.6031 -0.5508 0.3887 H 1 <1> 0.0321 65 H65 -4.0433 1.1174 0.9069 H 1 <1> 0.0321 66 H66 -5.7530 2.3923 -0.3212 H 1 <1> 0.0913 67 H67 -8.3522 0.2977 -2.8637 H 1 <1> 0.0910 68 H68 -6.8873 -1.7115 -2.8013 H 1 <1> 0.0687 69 H69 -4.7871 -1.6456 -1.4460 H 1 <1> 0.0641 70 H70 0.5564 0.6487 -2.2380 H 1 <1> 0.0275 71 H71 0.8250 1.4692 -3.8073 H 1 <1> 0.0275 72 H72 1.9256 0.1454 -3.2772 H 1 <1> 0.0275 73 H73 2.6867 1.5597 -4.7068 H 1 <1> 0.0528 74 H74 4.3682 2.2050 -4.6753 H 1 <1> 0.0528 75 H75 4.9621 0.5339 -2.9259 H 1 <1> 0.0289 76 H76 3.2875 -0.1257 -3.0018 H 1 <1> 0.0289 77 H77 3.6188 -0.6380 -5.4206 H 1 <1> 0.0314 78 H78 5.3086 -0.0249 -5.3051 H 1 <1> 0.0314 79 H79 6.9885 -1.2326 -3.9886 H 1 <1> 0.0620 80 H80 7.7369 -3.4518 -3.1607 H 1 <1> 0.0618 81 H81 6.1071 -5.3151 -2.9552 H 1 <1> 0.0618 82 H82 3.7290 -4.9594 -3.5780 H 1 <1> 0.0618 83 H83 2.9805 -2.7403 -4.4062 H 1 <1> 0.0620 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 5 6 2 6 6 1 1 7 6 7 1 8 5 8 1 9 8 9 2 10 8 10 1 11 10 11 1 12 4 12 1 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 12 ar 19 15 18 1 20 18 19 1 21 14 20 1 22 20 21 1 23 3 22 1 24 22 23 2 25 22 24 1 26 24 25 1 27 25 26 1 28 26 27 1 29 27 28 1 30 28 29 ar 31 29 30 ar 32 30 31 ar 33 31 32 ar 34 32 33 ar 35 33 28 ar 36 2 34 1 37 1 35 1 38 35 36 1 39 36 37 1 40 37 38 1 41 38 39 ar 42 39 40 ar 43 40 41 ar 44 41 42 ar 45 42 43 ar 46 43 38 ar 47 4 44 1 48 7 45 1 49 7 46 1 50 7 47 1 51 11 48 1 52 11 49 1 53 11 50 1 54 13 51 1 55 16 52 1 56 17 53 1 57 19 54 1 58 19 55 1 59 19 56 1 60 21 57 1 61 21 58 1 62 21 59 1 63 25 60 1 64 25 61 1 65 26 62 1 66 26 63 1 67 27 64 1 68 27 65 1 69 29 66 1 70 31 67 1 71 32 68 1 72 33 69 1 73 34 70 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-4.2218 -1.1205 -1.5738 O.3 1 <1> -0.3837 15 O15 -6.4318 0.0374 -0.9059 O.3 1 <1> -0.3810 16 C16 -5.8567 0.2614 1.3790 C.3 1 <1> 0.0780 17 O17 -4.7841 0.4941 2.2957 O.3 1 <1> -0.3920 18 C18 -4.9227 2.0998 -1.8448 C.3 1 <1> -0.0357 19 O19 -1.5072 2.5916 1.8361 O.3 1 <1> -0.3864 20 O20 1.1181 3.1124 2.8483 O.3 1 <1> -0.3859 21 N21 3.3222 2.3242 1.1667 N.pl3 1 <1> -0.2303 22 C22 4.3902 2.0508 1.9631 C.cat 1 <1> 0.3214 23 N23 4.2547 1.2347 2.9917 N.pl3 1 <1> -0.2516 24 N24 5.5978 2.6181 1.6997 N.pl3 1 <1> -0.2516 25 O25 2.9392 -0.2003 -0.1703 O.3 1 <1> -0.3852 26 C26 0.3213 -2.1354 -1.2302 C.cat 1 <1> 0.3214 27 N27 0.4206 -2.8213 -0.1068 N.pl3 1 <1> -0.2516 28 N28 0.2316 -2.7883 -2.4199 N.pl3 1 <1> -0.2516 29 H29 0.6002 -0.8466 0.8285 H 1 <1> 0.0718 30 H30 1.8297 1.3931 -0.8452 H 1 <1> 0.0660 31 H31 2.2607 0.8615 2.1315 H 1 <1> 0.0717 32 H32 0.8274 3.2162 0.8161 H 1 <1> 0.0653 33 H33 -0.3977 0.9982 2.5110 H 1 <1> 0.0647 34 H34 -0.8007 1.5414 -0.4615 H 1 <1> 0.0657 35 H35 -2.4329 0.5172 -1.3483 H 1 <1> 0.0938 36 H36 -5.3201 2.5380 0.2554 H 1 <1> 0.0624 37 H37 -3.9606 -1.1619 0.5185 H 1 <1> 0.0675 38 H38 0.1414 -0.2418 -2.0627 H 1 <1> 0.2432 39 H39 -4.9668 -1.7091 -1.5417 H 1 <1> 0.2101 40 H40 -7.1743 0.5960 -0.7081 H 1 <1> 0.2105 41 H41 -6.6477 1.0039 1.5607 H 1 <1> 0.0587 42 H42 -6.2500 -0.7529 1.5414 H 1 <1> 0.0587 43 H43 -5.1121 0.4101 3.1833 H 1 <1> 0.2095 44 H44 -5.9885 2.1301 -2.1153 H 1 <1> 0.0255 45 H45 -4.4674 3.0747 -2.0731 H 1 <1> 0.0255 46 H46 -4.4276 1.3090 -2.4275 H 1 <1> 0.0255 47 H47 -1.3609 3.0933 2.6294 H 1 <1> 0.2100 48 H48 1.9346 3.5962 2.8062 H 1 <1> 0.2100 49 H49 3.3767 3.0860 0.4756 H 1 <1> 0.2432 50 H50 5.0635 1.0276 3.5949 H 1 <1> 0.2394 51 H51 3.3401 0.8050 3.1912 H 1 <1> 0.2394 52 H52 5.7036 3.2549 0.8971 H 1 <1> 0.2394 53 H53 6.4066 2.4109 2.3028 H 1 <1> 0.2394 54 H54 2.7929 -0.7020 -0.9636 H 1 <1> 0.2101 55 H55 0.4302 -3.8510 -0.1312 H 1 <1> 0.2394 56 H56 0.4885 -2.3269 0.7942 H 1 <1> 0.2394 57 H57 0.1541 -2.2531 -3.2965 H 1 <1> 0.2394 58 H58 0.2412 -3.8180 -2.4443 H 1 <1> 0.2394 @BOND 1 2 1 1 2 2 29 1 3 2 3 1 4 3 30 1 5 3 4 1 6 4 31 1 7 4 5 1 8 5 32 1 9 5 6 1 10 6 33 1 11 6 7 1 12 7 34 1 13 7 2 1 14 7 8 1 15 8 9 1 16 9 35 1 17 9 10 1 18 10 11 1 19 11 36 1 20 11 12 1 21 12 13 1 22 13 37 1 23 13 9 1 24 13 14 1 25 12 15 1 26 12 16 1 27 16 17 1 28 11 18 1 29 6 19 1 30 5 20 1 31 4 21 1 32 21 22 1 33 22 23 1 34 22 24 1 35 3 25 1 36 1 26 1 37 26 27 1 38 26 28 1 39 1 38 1 40 14 39 1 41 15 40 1 42 16 41 1 43 16 42 1 44 17 43 1 45 18 44 1 46 18 45 1 47 18 46 1 48 19 47 1 49 20 48 1 50 21 49 1 51 23 50 1 52 23 51 1 53 24 52 1 54 24 53 1 55 25 54 1 56 27 55 1 57 27 56 1 58 28 57 1 59 28 58 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 23 24 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:57 2004 @MOLECULE 23 24 1 43 44 1 0 0 SMALL GASTEIGER @ATOM 1 S1 -0.0345 -0.9259 1.6878 S.3 1 <1> -0.0650 2 C2 0.2379 0.3559 0.4980 C.2 1 <1> 0.1215 3 N3 1.5501 0.4573 0.3967 N.2 1 <1> -0.2502 4 C4 2.3320 -0.3965 1.1839 C.2 1 <1> 0.0825 5 C5 1.6800 -1.2532 1.9817 C.2 1 <1> 0.0129 6 C6 3.8107 -0.3548 1.1370 C.2 1 <1> 0.0407 7 S7 4.9361 -1.4633 1.9354 S.3 1 <1> -0.1006 8 C8 6.4278 -0.7023 1.3622 C.2 1 <1> 0.0263 9 C9 6.0355 0.3339 0.6085 C.2 1 <1> -0.0432 10 C10 4.5741 0.5300 0.4813 C.2 1 <1> -0.0378 11 C11 7.8166 -1.1222 1.6540 C.2 1 <1> 0.0837 12 O12 8.7541 -0.4768 1.2147 O.co2 1 <1> -0.5371 13 O13 8.0410 -2.1951 2.3895 O.co2 1 <1> -0.5371 14 S14 -0.9847 1.2979 -0.3685 S.3 1 <1> -0.0928 15 C15 -2.6436 0.7955 0.1866 C.3 1 <1> 0.0310 16 C16 -3.7001 1.5743 -0.5957 C.3 1 <1> 0.1037 17 O17 -3.4996 2.9768 -0.4012 O.3 1 <1> -0.3858 18 C18 -5.0916 1.1850 -0.0989 C.3 1 <1> -0.0058 19 N19 -6.1095 1.7762 -0.9794 N.4 1 <1> 0.2326 20 C20 -7.4348 1.2548 -0.6155 C.3 1 <1> -0.0203 21 C21 -8.4406 1.6174 -1.7044 C.3 1 <1> -0.0193 22 C22 -7.3631 -0.2630 -0.4743 C.3 1 <1> -0.0193 23 C23 -7.8766 1.8686 0.7099 C.3 1 <1> -0.0193 24 H24 2.1098 -1.9882 2.6607 H 1 <1> 0.0818 25 H25 6.7503 0.9932 0.1182 H 1 <1> 0.0648 26 H26 4.1469 1.3408 -0.1070 H 1 <1> 0.0662 27 H27 -2.7876 -0.2799 0.0058 H 1 <1> 0.0402 28 H28 -2.7606 1.0147 1.2581 H 1 <1> 0.0402 29 H29 -3.6267 1.3314 -1.6660 H 1 <1> 0.0655 30 H30 -4.1595 3.4543 -0.8901 H 1 <1> 0.2101 31 H31 -5.2003 0.0905 -0.1138 H 1 <1> 0.0840 32 H32 -5.2420 1.5629 0.9231 H 1 <1> 0.0840 33 H33 -6.1129 2.7785 -0.8732 H 1 <1> 0.2020 34 H34 -5.9152 1.5329 -1.9381 H 1 <1> 0.2020 35 H35 -9.4289 1.2238 -1.4245 H 1 <1> 0.0287 36 H36 -8.5061 2.7107 -1.8056 H 1 <1> 0.0287 37 H37 -8.1349 1.1698 -2.6615 H 1 <1> 0.0287 38 H38 -8.3582 -0.6448 -0.2021 H 1 <1> 0.0287 39 H39 -7.0552 -0.7144 -1.4289 H 1 <1> 0.0287 40 H40 -6.6474 -0.5328 0.3162 H 1 <1> 0.0287 41 H41 -8.8684 1.4734 0.9746 H 1 <1> 0.0287 42 H42 -7.1620 1.6032 1.5029 H 1 <1> 0.0287 43 H43 -7.9409 2.9625 0.6138 H 1 <1> 0.0287 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 4 6 1 7 6 7 1 8 7 8 1 9 8 9 2 10 9 10 1 11 10 6 2 12 8 11 1 13 11 12 1 14 11 13 1 15 2 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 16 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 20 22 1 24 20 23 1 25 5 24 1 26 9 25 1 27 10 26 1 28 15 27 1 29 15 28 1 30 16 29 1 31 17 30 1 32 18 31 1 33 18 32 1 34 19 33 1 35 19 34 1 36 21 35 1 37 21 36 1 38 21 37 1 39 22 38 1 40 22 39 1 41 22 40 1 42 23 41 1 43 23 42 1 44 23 43 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 37 41 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:57 2004 @MOLECULE 37 41 1 70 74 1 0 0 SMALL GASTEIGER @ATOM 1 N1 4.9575 -1.9782 -0.9411 N.pl3 1 <1> -0.3054 2 C2 4.3367 -0.7875 -1.1568 C.2 1 <1> 0.0953 3 C3 4.7064 -0.3093 -2.3527 C.2 1 <1> -0.0363 4 C4 5.6431 -1.3041 -2.9215 C.2 1 <1> -0.0534 5 C5 5.7423 -2.2811 -2.0097 C.2 1 <1> 0.0007 6 C6 3.4017 -0.1254 -0.2198 C.2 1 <1> 0.1662 7 O7 2.6829 0.7917 -0.6138 O.2 1 <1> -0.3404 8 C8 3.3303 -0.5757 1.2197 C.3 1 <1> 0.0522 9 C9 3.2346 0.6467 2.1316 C.3 1 <1> 0.0768 10 O10 2.0821 1.4208 1.7887 O.3 1 <1> -0.3438 11 C11 1.8954 2.5107 2.6954 C.3 1 <1> 0.1733 12 O12 0.7116 3.2107 2.3035 O.3 1 <1> -0.3441 13 C13 -0.4202 2.3376 2.2631 C.3 1 <1> 0.0744 14 C14 -0.7327 1.7417 3.6483 C.3 1 <1> -0.0165 15 C15 0.5147 1.0522 4.2318 C.3 1 <1> -0.0432 16 C16 1.7753 1.9292 4.1163 C.3 1 <1> 0.0020 17 C17 -1.8790 0.7405 3.5389 C.3 1 <1> -0.0600 18 C18 -1.6397 3.0902 1.7330 C.3 1 <1> 0.0420 19 C19 -2.2474 2.3193 0.5856 C.2 1 <1> 0.1291 20 N20 -3.3085 1.5386 0.6687 N.2 1 <1> -0.2509 21 C21 -3.5776 0.9932 -0.5924 C.ar 1 <1> 0.0953 22 C22 -2.6073 1.4897 -1.4710 C.ar 1 <1> 0.1067 23 O23 -1.7754 2.3215 -0.7250 O.3 1 <1> -0.3004 24 C24 -2.6243 1.1116 -2.8188 C.ar 1 <1> -0.0125 25 C25 -3.6117 0.2370 -3.2881 C.ar 1 <1> -0.0130 26 C26 -4.5820 -0.2595 -2.4095 C.ar 1 <1> 0.0877 27 C27 -4.5650 0.1186 -1.0616 C.ar 1 <1> 0.0621 28 C28 -5.5908 -0.4063 -0.1328 C.2 1 <1> 0.0887 29 O29 -5.6076 -0.0364 1.0296 O.co2 1 <1> -0.5360 30 O30 -6.4874 -1.2747 -0.5622 O.co2 1 <1> -0.5360 31 O31 -5.5482 -1.1153 -2.8687 O.3 1 <1> -0.3686 32 C32 3.0897 3.4819 2.6508 C.3 1 <1> 0.0107 33 C33 4.4201 2.7463 2.8969 C.3 1 <1> -0.0406 34 C34 4.5325 1.4706 2.0418 C.3 1 <1> -0.0160 35 C35 5.7171 0.6308 2.5110 C.3 1 <1> -0.0600 36 C36 2.9039 4.5836 3.6902 C.3 1 <1> -0.0575 37 C37 2.0989 -1.4552 1.4171 C.3 1 <1> -0.0501 38 H38 4.8499 -2.5607 -0.0985 H 1 <1> 0.1850 39 H39 4.3829 0.6231 -2.8131 H 1 <1> 0.0604 40 H40 6.1486 -1.2526 -3.8847 H 1 <1> 0.0576 41 H41 6.3546 -3.1762 -2.1087 H 1 <1> 0.0710 42 H42 4.2265 -1.1612 1.4727 H 1 <1> 0.0440 43 H43 3.1312 0.3083 3.1731 H 1 <1> 0.0610 44 H44 -0.2032 1.5137 1.5674 H 1 <1> 0.0607 45 H45 -1.0479 2.5494 4.3252 H 1 <1> 0.0323 46 H46 0.3427 0.8375 5.2968 H 1 <1> 0.0270 47 H47 0.6974 0.1154 3.6851 H 1 <1> 0.0270 48 H48 1.7128 2.7613 4.8329 H 1 <1> 0.0317 49 H49 2.6681 1.3213 4.3243 H 1 <1> 0.0317 50 H50 -2.7602 1.2493 3.1210 H 1 <1> 0.0233 51 H51 -1.5928 -0.0860 2.8718 H 1 <1> 0.0233 52 H52 -2.1309 0.3483 4.5352 H 1 <1> 0.0233 53 H53 -2.3905 3.1925 2.5303 H 1 <1> 0.0409 54 H54 -1.3369 4.0845 1.3731 H 1 <1> 0.0409 55 H55 -1.8730 1.4960 -3.4991 H 1 <1> 0.0747 56 H56 -3.6249 -0.0557 -4.3317 H 1 <1> 0.0748 57 H57 -5.4132 -1.2647 -3.7971 H 1 <1> 0.1967 58 H58 3.1248 3.9547 1.6583 H 1 <1> 0.0350 59 H59 5.2563 3.4118 2.6366 H 1 <1> 0.0273 60 H60 4.4853 2.4590 3.9567 H 1 <1> 0.0273 61 H61 4.7081 1.7536 0.9935 H 1 <1> 0.0323 62 H62 6.6342 1.2341 2.4402 H 1 <1> 0.0233 63 H63 5.5693 0.3253 3.5573 H 1 <1> 0.0233 64 H64 5.8231 -0.2583 1.8721 H 1 <1> 0.0233 65 H65 1.9504 5.0981 3.5002 H 1 <1> 0.0234 66 H66 2.8803 4.1470 4.6995 H 1 <1> 0.0234 67 H67 3.7249 5.3119 3.6157 H 1 <1> 0.0234 68 H68 2.1757 -2.3322 0.7575 H 1 <1> 0.0240 69 H69 2.0450 -1.7962 2.4615 H 1 <1> 0.0240 70 H70 1.1902 -0.8916 1.1592 H 1 <1> 0.0240 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 2 6 1 7 6 7 2 8 6 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 11 1 18 14 17 1 19 13 18 1 20 18 19 1 21 19 20 2 22 20 21 1 23 21 22 ar 24 22 23 1 25 23 19 1 26 22 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 21 ar 31 27 28 1 32 28 29 1 33 28 30 1 34 26 31 1 35 11 32 1 36 32 33 1 37 33 34 1 38 34 9 1 39 34 35 1 40 32 36 1 41 8 37 1 42 1 38 1 43 3 39 1 44 4 40 1 45 5 41 1 46 8 42 1 47 9 43 1 48 13 44 1 49 14 45 1 50 15 46 1 51 15 47 1 52 16 48 1 53 16 49 1 54 17 50 1 55 17 51 1 56 17 52 1 57 18 53 1 58 18 54 1 59 24 55 1 60 25 56 1 61 31 57 1 62 32 58 1 63 33 59 1 64 33 60 1 65 34 61 1 66 35 62 1 67 35 63 1 68 35 64 1 69 36 65 1 70 36 66 1 71 36 67 1 72 37 68 1 73 37 69 1 74 37 70 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 23 24 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:57 2004 @MOLECULE 23 24 1 44 45 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.7586 -2.0619 -2.4840 N.pl3 1 <1> -0.3418 2 C2 -0.9543 -0.6918 -2.2599 C.ar 1 <1> 0.0647 3 C3 -2.2521 -0.1800 -2.1430 C.ar 1 <1> 0.0828 4 C4 -2.4476 1.1881 -1.9193 C.ar 1 <1> -0.0354 5 C5 -1.3451 2.0445 -1.8124 C.ar 1 <1> -0.0551 6 C6 -0.0473 1.5326 -1.9294 C.ar 1 <1> -0.0254 7 C7 0.1481 0.1645 -2.1531 C.ar 1 <1> -0.0303 8 C8 1.1181 2.4379 -1.8164 C.2 1 <1> -0.0530 9 C9 2.0683 2.1961 -0.9030 C.2 1 <1> -0.0455 10 C10 1.9523 1.0239 -0.0070 C.ar 1 <1> -0.0001 11 C11 0.8475 0.8998 0.8440 C.ar 1 <1> -0.0056 12 C12 0.7378 -0.2091 1.6915 C.ar 1 <1> 0.1110 13 C13 1.7328 -1.1939 1.6880 C.ar 1 <1> 0.1353 14 C14 2.8375 -1.0699 0.8370 C.ar 1 <1> 0.1110 15 C15 2.9472 0.0390 -0.0105 C.ar 1 <1> -0.0056 16 O16 3.8112 -2.0337 0.8336 O.3 1 <1> -0.3549 17 C17 4.1807 -2.6102 -0.4217 C.3 1 <1> 0.0331 18 O18 1.6254 -2.2791 2.5174 O.3 1 <1> -0.3533 19 C19 2.6732 -3.2518 2.4893 C.3 1 <1> 0.0332 20 O20 -0.3433 -0.3304 2.5242 O.3 1 <1> -0.3549 21 C21 -1.3433 0.6907 2.4793 C.3 1 <1> 0.0331 22 O22 -3.3309 -1.0180 -2.2476 O.3 1 <1> -0.3653 23 C23 -4.6374 -0.4371 -2.2199 C.3 1 <1> 0.0305 24 H24 0.1962 -2.4384 -2.5700 H 1 <1> 0.1681 25 H25 -1.5697 -2.6919 -2.5626 H 1 <1> 0.1681 26 H26 -3.4525 1.5844 -1.8289 H 1 <1> 0.0626 27 H27 -1.4964 3.1038 -1.6391 H 1 <1> 0.0609 28 H28 1.1530 -0.2318 -2.2436 H 1 <1> 0.0631 29 H29 1.2034 3.3005 -2.4756 H 1 <1> 0.0624 30 H30 2.9259 2.8621 -0.8200 H 1 <1> 0.0652 31 H31 0.0770 1.6623 0.8467 H 1 <1> 0.0755 32 H32 3.8025 0.1350 -0.6695 H 1 <1> 0.0755 33 H33 4.9675 -3.3603 -0.2536 H 1 <1> 0.0493 34 H34 3.3096 -3.1014 -0.8798 H 1 <1> 0.0493 35 H35 4.5675 -1.8298 -1.0935 H 1 <1> 0.0493 36 H36 2.4381 -4.0523 3.2062 H 1 <1> 0.0493 37 H37 2.7551 -3.6859 1.4820 H 1 <1> 0.0493 38 H38 3.6270 -2.7841 2.7748 H 1 <1> 0.0493 39 H39 -2.1365 0.4471 3.2014 H 1 <1> 0.0493 40 H40 -0.9006 1.6613 2.7474 H 1 <1> 0.0493 41 H41 -1.7805 0.7435 1.4713 H 1 <1> 0.0493 42 H42 -5.3869 -1.2367 -2.3136 H 1 <1> 0.0489 43 H43 -4.7934 0.0901 -1.2672 H 1 <1> 0.0489 44 H44 -4.7543 0.2635 -3.0598 H 1 <1> 0.0489 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 8 9 2 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 10 ar 17 14 16 1 18 16 17 1 19 13 18 1 20 18 19 1 21 12 20 1 22 20 21 1 23 3 22 1 24 22 23 1 25 1 24 1 26 1 25 1 27 4 26 1 28 5 27 1 29 7 28 1 30 8 29 1 31 9 30 1 32 11 31 1 33 15 32 1 34 17 33 1 35 17 34 1 36 17 35 1 37 19 36 1 38 19 37 1 39 19 38 1 40 21 39 1 41 21 40 1 42 21 41 1 43 23 42 1 44 23 43 1 45 23 44 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 28 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:57 2004 @MOLECULE 26 28 1 50 52 1 0 0 SMALL GASTEIGER @ATOM 1 N1 1.5934 1.3273 1.6780 N.pl3 1 <1> -0.2616 2 C2 2.4877 0.5425 2.3367 C.2 1 <1> 0.0970 3 N3 3.5935 0.4659 1.6199 N.2 1 <1> -0.2657 4 C4 3.4059 1.2269 0.4598 C.2 1 <1> 0.1493 5 C5 2.1714 1.7446 0.5198 C.2 1 <1> 0.1573 6 C6 1.7260 2.5994 -0.6033 C.2 1 <1> 0.2614 7 N7 2.5810 2.7996 -1.6022 N.am 1 <1> -0.1996 8 C8 3.7956 2.2576 -1.6050 C.2 1 <1> 0.3196 9 N9 4.2121 1.4870 -0.6041 N.am 1 <1> -0.2235 10 C10 5.5627 0.9084 -0.6486 C.3 1 <1> 0.0305 11 O11 4.5615 2.4769 -2.5682 O.2 1 <1> -0.3161 12 C12 2.1724 3.6433 -2.7345 C.3 1 <1> 0.0347 13 O13 0.6054 3.1064 -0.6126 O.2 1 <1> -0.3293 14 C14 2.2543 -0.1301 3.6683 C.3 1 <1> 0.0279 15 C15 1.2179 -1.2166 3.5086 C.ar 1 <1> -0.0402 16 C16 0.0178 -1.1503 4.2264 C.ar 1 <1> -0.0582 17 C17 -0.9430 -2.1577 4.0783 C.ar 1 <1> -0.0615 18 C18 -0.7038 -3.2314 3.2123 C.ar 1 <1> -0.0617 19 C19 0.4963 -3.2977 2.4944 C.ar 1 <1> -0.0615 20 C20 1.4572 -2.2903 2.6426 C.ar 1 <1> -0.0582 21 C21 0.2387 1.6655 2.1376 C.3 1 <1> 0.0756 22 C22 -0.7742 0.7452 1.4581 C.3 1 <1> -0.0116 23 N23 -2.1154 1.0079 1.9996 N.4 1 <1> 0.2301 24 C24 -3.0788 0.0762 1.3957 C.3 1 <1> -0.0099 25 C25 -4.4618 0.3096 2.0022 C.3 1 <1> 0.0840 26 O26 -5.3898 -0.6260 1.4470 O.3 1 <1> -0.3898 27 H27 6.0589 1.2281 -1.5768 H 1 <1> 0.0507 28 H28 6.1505 1.2613 0.2115 H 1 <1> 0.0507 29 H29 5.5010 -0.1897 -0.6354 H 1 <1> 0.0507 30 H30 1.1468 4.0018 -2.5622 H 1 <1> 0.0513 31 H31 2.8451 4.5095 -2.8188 H 1 <1> 0.0513 32 H32 2.1956 3.0583 -3.6657 H 1 <1> 0.0513 33 H33 3.1909 -0.5815 4.0274 H 1 <1> 0.0391 34 H34 1.8885 0.6062 4.3991 H 1 <1> 0.0391 35 H35 -0.1675 -0.3189 4.8969 H 1 <1> 0.0620 36 H36 -1.8722 -2.1064 4.6342 H 1 <1> 0.0618 37 H37 -1.4478 -4.0114 3.0976 H 1 <1> 0.0618 38 H38 0.6815 -4.1290 1.8238 H 1 <1> 0.0618 39 H39 2.3865 -2.3417 2.0868 H 1 <1> 0.0620 40 H40 0.1693 1.5287 3.2268 H 1 <1> 0.0591 41 H41 0.0050 2.7077 1.8749 H 1 <1> 0.0591 42 H42 -0.7839 0.9364 0.3749 H 1 <1> 0.0835 43 H43 -0.5118 -0.3054 1.6512 H 1 <1> 0.0835 44 H44 -2.1132 0.8729 2.9985 H 1 <1> 0.2015 45 H45 -2.3934 1.9518 1.7810 H 1 <1> 0.2015 46 H46 -3.1326 0.2468 0.3104 H 1 <1> 0.0836 47 H47 -2.7719 -0.9606 1.5976 H 1 <1> 0.0836 48 H48 -4.4203 0.1659 3.0919 H 1 <1> 0.0610 49 H49 -4.8032 1.3294 1.7711 H 1 <1> 0.0610 50 H50 -6.2467 -0.4751 1.8284 H 1 <1> 0.2096 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 4 1 11 9 10 1 12 8 11 2 13 7 12 1 14 6 13 2 15 2 14 1 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 15 ar 23 1 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 10 27 1 30 10 28 1 31 10 29 1 32 12 30 1 33 12 31 1 34 12 32 1 35 14 33 1 36 14 34 1 37 16 35 1 38 17 36 1 39 18 37 1 40 19 38 1 41 20 39 1 42 21 40 1 43 21 41 1 44 22 42 1 45 22 43 1 46 23 44 1 47 23 45 1 48 24 46 1 49 24 47 1 50 25 48 1 51 25 49 1 52 26 50 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 8 7 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:57 2004 @MOLECULE 8 7 1 21 20 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.3687 1.8732 0.3658 N.4 1 <1> 0.2367 2 C2 0.5289 0.4122 0.3413 C.3 1 <1> 0.0864 3 C3 -0.4994 -0.1970 -0.6108 C.3 1 <1> 0.0169 4 C4 -1.8857 0.3474 -0.2783 C.3 1 <1> -0.0558 5 C5 -0.4986 -1.7152 -0.4565 C.3 1 <1> -0.0558 6 C6 1.9350 0.0625 -0.1373 C.3 1 <1> -0.0005 7 C7 0.3250 -0.1223 1.6846 C.1 1 <1> 0.1288 8 N8 0.1630 -0.5470 2.7518 N.1 1 <1> -0.2295 9 H9 1.0499 2.2675 0.9955 H 1 <1> 0.2014 10 H10 0.5174 2.2508 -0.5569 H 1 <1> 0.2014 11 H11 -0.5552 2.1123 0.6902 H 1 <1> 0.2014 12 H12 -0.2397 0.0523 -1.6502 H 1 <1> 0.0369 13 H13 -2.6193 -0.0958 -0.9677 H 1 <1> 0.0235 14 H14 -2.1564 0.0793 0.7536 H 1 <1> 0.0235 15 H15 -1.8977 1.4409 -0.3971 H 1 <1> 0.0235 16 H16 0.5036 -2.0992 -0.6978 H 1 <1> 0.0235 17 H17 -0.7462 -1.9870 0.5802 H 1 <1> 0.0235 18 H18 -1.2293 -2.1627 -1.1463 H 1 <1> 0.0235 19 H19 2.0463 -1.0317 -0.1526 H 1 <1> 0.0303 20 H20 2.0933 0.4529 -1.1534 H 1 <1> 0.0303 21 H21 2.6816 0.4888 0.5488 H 1 <1> 0.0303 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 2 6 1 6 2 7 1 7 7 8 3 8 1 9 1 9 1 10 1 10 1 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 6 20 1 20 6 21 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 10 10 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:57 2004 @MOLECULE 10 10 1 18 18 1 0 0 SMALL GASTEIGER @ATOM 1 O1 -0.5714 -1.0551 -0.0218 O.3 1 <1> -0.2694 2 C2 -0.6572 -0.1085 1.0466 C.3 1 <1> 0.1789 3 O3 0.4906 0.6399 1.4555 O.3 1 <1> -0.2694 4 C4 1.6279 0.6362 0.7281 C.2 1 <1> 0.2724 5 C5 1.6684 -0.1818 -0.5405 C.3 1 <1> 0.1447 6 C6 0.5226 -1.1278 -0.8094 C.2 1 <1> 0.2724 7 O7 0.5842 -1.9397 -1.7179 O.2 1 <1> -0.2952 8 O8 2.6006 1.2789 1.0875 O.2 1 <1> -0.2952 9 C9 -1.7682 0.8817 0.7092 C.3 1 <1> -0.0132 10 C10 -1.2077 -0.8319 2.2723 C.3 1 <1> -0.0132 11 H11 1.7068 0.5179 -1.3884 H 1 <1> 0.0604 12 H12 2.5834 -0.7918 -0.5159 H 1 <1> 0.0604 13 H13 -2.6613 0.3234 0.3919 H 1 <1> 0.0277 14 H14 -2.0177 1.4821 1.5964 H 1 <1> 0.0277 15 H15 -1.4473 1.5403 -0.1113 H 1 <1> 0.0277 16 H16 -2.0929 -1.4142 1.9769 H 1 <1> 0.0277 17 H17 -0.4475 -1.5163 2.6768 H 1 <1> 0.0277 18 H18 -1.5001 -0.1002 3.0398 H 1 <1> 0.0277 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 6 7 2 8 4 8 2 9 2 9 1 10 2 10 1 11 5 11 1 12 5 12 1 13 9 13 1 14 9 14 1 15 9 15 1 16 10 16 1 17 10 17 1 18 10 18 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 41 45 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:57 2004 @MOLECULE 41 45 1 82 86 1 0 0 SMALL GASTEIGER @ATOM 1 O1 2.1924 -2.9686 1.5101 O.3 1 <1> -0.3910 2 C2 1.9507 -1.9704 2.5051 C.3 1 <1> 0.0661 3 C3 3.0553 -0.9002 2.4266 C.3 1 <1> 0.0414 4 C4 2.9851 -0.1458 1.0859 C.3 1 <1> -0.0069 5 C5 4.0727 0.9406 0.9934 C.3 1 <1> -0.0382 6 C6 5.4759 0.3549 1.2372 C.3 1 <1> -0.0083 7 C7 5.5461 -0.3996 2.5779 C.3 1 <1> 0.0612 8 C8 4.4585 -1.4860 2.6705 C.3 1 <1> -0.0139 9 O9 5.3726 0.5309 3.6499 O.3 1 <1> -0.3912 10 C10 6.5170 1.4703 1.2126 C.3 1 <1> -0.0574 11 C11 5.8554 -0.5808 0.0930 C.3 1 <1> -0.0574 12 C12 1.6117 0.4032 0.7839 C.2 1 <1> -0.0630 13 C13 1.4132 1.6567 0.3553 C.2 1 <1> -0.0836 14 C14 0.0510 2.1909 -0.0177 C.3 1 <1> -0.0306 15 C15 -1.0035 1.0859 -0.2147 C.3 1 <1> -0.0257 16 C16 -2.4126 1.7020 -0.2944 C.3 1 <1> -0.0250 17 C17 -3.4948 0.6159 -0.4388 C.3 1 <1> -0.0278 18 C18 -3.3994 -0.4277 0.6896 C.3 1 <1> -0.0486 19 C19 -1.9903 -1.0438 0.7694 C.3 1 <1> -0.0463 20 C20 -0.9081 0.0424 0.9138 C.3 1 <1> -0.0193 21 C21 0.4916 -0.5993 0.9362 C.3 1 <1> -0.0028 22 C22 0.5575 -1.3552 2.2763 C.3 1 <1> -0.0165 23 C23 0.5510 -1.6245 -0.1926 C.3 1 <1> -0.0552 24 C24 -1.1273 0.7140 2.2664 C.3 1 <1> -0.0585 25 C25 -4.9040 1.2320 -0.5186 C.3 1 <1> -0.0056 26 C26 -4.9993 2.2755 -1.6470 C.3 1 <1> 0.0606 27 C27 -3.9172 3.3617 -1.5026 C.3 1 <1> -0.0258 28 C28 -2.5080 2.7456 -1.4229 C.3 1 <1> -0.0447 29 O29 -6.2897 2.8906 -1.6098 O.3 1 <1> -0.3912 30 C30 -5.9406 0.1335 -0.7365 C.3 1 <1> -0.0572 31 C31 -5.2672 1.8748 0.8169 C.3 1 <1> -0.0572 32 C32 -2.6132 2.4693 1.0093 C.3 1 <1> -0.0590 33 C33 2.8022 0.0529 3.5700 C.2 1 <1> 0.0527 34 O34 2.5472 1.2242 3.3428 O.co2 1 <1> -0.5457 35 O35 2.8567 -0.3810 4.8155 O.co2 1 <1> -0.5457 36 H36 1.9771 -2.4399 3.4862 H 1 <1> 0.0601 37 H37 3.2103 -0.8744 0.3099 H 1 <1> 0.0354 38 H38 6.5248 -0.8648 2.6752 H 1 <1> 0.0599 39 H39 -0.7981 0.5851 -1.1585 H 1 <1> 0.0315 40 H40 -3.3125 0.0975 -1.3779 H 1 <1> 0.0312 41 H41 -4.8787 1.7764 -2.6062 H 1 <1> 0.0599 42 H42 1.5098 -3.6274 1.5607 H 1 <1> 0.2098 43 H43 4.0540 1.3901 -0.0104 H 1 <1> 0.0277 44 H44 3.8820 1.7124 1.7536 H 1 <1> 0.0277 45 H45 4.6491 -2.2579 1.9104 H 1 <1> 0.0299 46 H46 4.4772 -1.9354 3.6743 H 1 <1> 0.0299 47 H47 6.0445 1.1999 3.5906 H 1 <1> 0.2098 48 H48 6.4535 1.9983 0.2497 H 1 <1> 0.0236 49 H49 6.3211 2.1842 2.0261 H 1 <1> 0.0236 50 H50 7.5254 1.0447 1.3218 H 1 <1> 0.0236 51 H51 5.1368 -1.4128 0.0574 H 1 <1> 0.0236 52 H52 5.8218 -0.0374 -0.8628 H 1 <1> 0.0236 53 H53 6.8645 -0.9860 0.2588 H 1 <1> 0.0236 54 H54 2.2727 2.3202 0.2721 H 1 <1> 0.0572 55 H55 -0.3019 2.8564 0.7838 H 1 <1> 0.0310 56 H56 0.1344 2.7510 -0.9607 H 1 <1> 0.0310 57 H57 -3.6217 0.0556 1.6524 H 1 <1> 0.0268 58 H58 -4.1211 -1.2359 0.5002 H 1 <1> 0.0268 59 H59 -1.9327 -1.7092 1.6434 H 1 <1> 0.0271 60 H60 -1.7894 -1.6137 -0.1497 H 1 <1> 0.0271 61 H61 0.3467 -0.6569 3.0996 H 1 <1> 0.0299 62 H62 -0.1846 -2.1671 2.2738 H 1 <1> 0.0299 63 H63 0.5048 -1.0980 -1.1573 H 1 <1> 0.0238 64 H64 1.4935 -2.1890 -0.1374 H 1 <1> 0.0238 65 H65 -0.3035 -2.3132 -0.1192 H 1 <1> 0.0238 66 H66 -2.1229 1.1816 2.2769 H 1 <1> 0.0235 67 H67 -1.0750 -0.0352 3.0701 H 1 <1> 0.0235 68 H68 -0.3652 1.4906 2.4275 H 1 <1> 0.0235 69 H69 -3.9544 4.0310 -2.3747 H 1 <1> 0.0290 70 H70 -4.0976 3.9354 -0.5816 H 1 <1> 0.0290 71 H71 -2.2734 2.2486 -2.3757 H 1 <1> 0.0271 72 H72 -1.7739 3.5402 -1.2236 H 1 <1> 0.0271 73 H73 -6.9553 2.2187 -1.6990 H 1 <1> 0.2098 74 H74 -5.8590 -0.6024 0.0770 H 1 <1> 0.0236 75 H75 -6.9522 0.5654 -0.7286 H 1 <1> 0.0236 76 H76 -5.7559 -0.3715 -1.6961 H 1 <1> 0.0236 77 H77 -4.5510 2.6813 1.0327 H 1 <1> 0.0236 78 H78 -6.2804 2.2999 0.7654 H 1 <1> 0.0236 79 H79 -5.2154 1.1253 1.6203 H 1 <1> 0.0236 80 H80 -2.5538 1.7650 1.8522 H 1 <1> 0.0235 81 H81 -1.8264 3.2297 1.1219 H 1 <1> 0.0235 82 H82 -3.6026 2.9499 1.0133 H 1 <1> 0.0235 @BOND 1 2 1 1 2 2 36 1 3 2 3 1 4 3 4 1 5 4 37 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 38 1 10 7 8 1 11 8 3 1 12 7 9 1 13 6 10 1 14 6 11 1 15 4 12 1 16 12 13 2 17 13 14 1 18 14 15 1 19 15 39 1 20 15 16 1 21 16 17 1 22 17 40 1 23 17 18 1 24 18 19 1 25 19 20 1 26 20 15 1 27 20 21 1 28 21 12 1 29 21 22 1 30 22 2 1 31 21 23 1 32 20 24 1 33 17 25 1 34 25 26 1 35 26 41 1 36 26 27 1 37 27 28 1 38 28 16 1 39 26 29 1 40 25 30 1 41 25 31 1 42 16 32 1 43 3 33 1 44 33 34 1 45 33 35 1 46 1 42 1 47 5 43 1 48 5 44 1 49 8 45 1 50 8 46 1 51 9 47 1 52 10 48 1 53 10 49 1 54 10 50 1 55 11 51 1 56 11 52 1 57 11 53 1 58 13 54 1 59 14 55 1 60 14 56 1 61 18 57 1 62 18 58 1 63 19 59 1 64 19 60 1 65 22 61 1 66 22 62 1 67 23 63 1 68 23 64 1 69 23 65 1 70 24 66 1 71 24 67 1 72 24 68 1 73 27 69 1 74 27 70 1 75 28 71 1 76 28 72 1 77 29 73 1 78 30 74 1 79 30 75 1 80 30 76 1 81 31 77 1 82 31 78 1 83 31 79 1 84 32 80 1 85 32 81 1 86 32 82 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 21 23 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:57 2004 @MOLECULE 21 23 1 33 35 1 0 0 SMALL GASTEIGER @ATOM 1 O1 1.0481 -0.3427 -1.5541 O.3 1 <1> -0.3202 2 C2 2.4371 -0.2788 -1.5945 C.ar 1 <1> 0.1011 3 C3 3.1298 0.5672 -0.7201 C.ar 1 <1> 0.1031 4 C4 4.5277 0.6275 -0.7652 C.ar 1 <1> 0.0982 5 C5 5.2330 -0.1581 -1.6846 C.ar 1 <1> 0.0136 6 C6 4.5403 -1.0041 -2.5590 C.ar 1 <1> 0.0840 7 C7 3.1423 -1.0644 -2.5139 C.ar 1 <1> 0.0123 8 O8 5.2305 -1.7729 -3.4587 O.3 1 <1> -0.3684 9 O9 5.2056 1.4554 0.0904 O.3 1 <1> -0.3676 10 C10 2.3713 1.3921 0.2467 C.2 1 <1> 0.1875 11 C11 0.8974 1.2604 0.2194 C.2 1 <1> 0.0338 12 C12 0.3153 0.4252 -0.6519 C.2 1 <1> 0.0918 13 C13 -1.1605 0.3146 -0.6560 C.ar 1 <1> 0.0155 14 C14 -1.9491 1.4646 -0.5309 C.ar 1 <1> -0.0411 15 C15 -3.3451 1.3599 -0.5347 C.ar 1 <1> -0.0266 16 C16 -3.9527 0.1052 -0.6636 C.ar 1 <1> 0.0691 17 C17 -3.1641 -1.0448 -0.7887 C.ar 1 <1> -0.0266 18 C18 -1.7681 -0.9401 -0.7849 C.ar 1 <1> -0.0411 19 O19 -5.3188 0.0028 -0.6674 O.3 1 <1> -0.3627 20 C20 -6.0826 1.2059 -0.5487 C.3 1 <1> 0.0316 21 O21 2.9375 2.1492 1.0335 O.2 1 <1> -0.3345 22 H22 6.3154 -0.1114 -1.7195 H 1 <1> 0.0780 23 H23 2.6059 -1.7194 -3.1909 H 1 <1> 0.0778 24 H24 6.1607 -1.6107 -3.3546 H 1 <1> 0.1967 25 H25 4.5795 1.9110 0.6409 H 1 <1> 0.1968 26 H26 0.2859 1.8423 0.9075 H 1 <1> 0.0807 27 H27 -1.4787 2.4361 -0.4311 H 1 <1> 0.0668 28 H28 -3.9556 2.2504 -0.4378 H 1 <1> 0.0683 29 H29 -3.6345 -2.0163 -0.8885 H 1 <1> 0.0683 30 H30 -1.1576 -1.8306 -0.8818 H 1 <1> 0.0668 31 H31 -7.1532 0.9538 -0.5681 H 1 <1> 0.0490 32 H32 -5.8496 1.7058 0.4030 H 1 <1> 0.0490 33 H33 -5.8575 1.8777 -1.3901 H 1 <1> 0.0490 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 6 8 1 9 4 9 1 10 3 10 1 11 10 11 1 12 11 12 2 13 12 1 1 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 13 ar 21 16 19 1 22 19 20 1 23 10 21 2 24 5 22 1 25 7 23 1 26 8 24 1 27 9 25 1 28 11 26 1 29 14 27 1 30 15 28 1 31 17 29 1 32 18 30 1 33 20 31 1 34 20 32 1 35 20 33 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 52 56 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:57 2004 @MOLECULE 52 56 1 74 78 1 0 0 SMALL GASTEIGER @ATOM 1 O1 -0.2428 -3.0920 -1.3936 O.3 1 <1> -0.3431 2 C2 -0.5588 -2.3703 -2.5870 C.3 1 <1> 0.1879 3 C3 0.6788 -1.6636 -3.1706 C.3 1 <1> 0.1341 4 C4 1.8275 -2.6657 -3.3892 C.3 1 <1> 0.1140 5 C5 2.0467 -3.5635 -2.1573 C.3 1 <1> 0.1095 6 C6 0.7078 -4.1294 -1.6488 C.3 1 <1> 0.0873 7 C7 0.1405 -5.1158 -2.6656 C.3 1 <1> -0.0361 8 O8 2.6568 -2.7941 -1.1177 O.3 1 <1> -0.3866 9 O9 1.5248 -3.4869 -4.5201 O.3 1 <1> -0.3864 10 O10 0.3319 -1.0659 -4.4225 O.3 1 <1> -0.3841 11 O11 -1.5861 -1.4122 -2.3194 O.3 1 <1> -0.3461 12 C12 -2.8466 -1.8124 -2.8633 C.3 1 <1> 0.0795 13 C13 -3.9531 -0.9299 -2.2873 C.3 1 <1> 0.1131 14 O14 -3.6283 0.4489 -2.4829 O.3 1 <1> -0.3428 15 C15 -4.5928 1.3039 -1.8637 C.3 1 <1> 0.1838 16 C16 -5.9946 1.1182 -2.4737 C.3 1 <1> 0.1315 17 C17 -6.4195 -0.3613 -2.4254 C.3 1 <1> 0.1138 18 C18 -5.3037 -1.2945 -2.9312 C.3 1 <1> 0.1119 19 O19 -5.6339 -2.6453 -2.5979 O.3 1 <1> -0.3865 20 O20 -7.5845 -0.5414 -3.2348 O.3 1 <1> -0.3864 21 O21 -6.9359 1.9019 -1.7357 O.3 1 <1> -0.3844 22 O22 -4.1846 2.6688 -1.9871 O.3 1 <1> -0.3212 23 C23 -3.3489 3.1794 -1.0291 C.ar 1 <1> 0.0909 24 C24 -1.9699 2.9510 -1.1092 C.ar 1 <1> 0.0127 25 C25 -1.1160 3.4727 -0.1301 C.ar 1 <1> 0.1011 26 C26 -1.6409 4.2228 0.9290 C.ar 1 <1> 0.1031 27 C27 -3.0198 4.4512 1.0091 C.ar 1 <1> 0.0982 28 C28 -3.8738 3.9295 0.0301 C.ar 1 <1> 0.0140 29 O29 -3.5335 5.1853 2.0455 O.3 1 <1> -0.3676 30 C30 -0.7264 4.7683 1.9569 C.2 1 <1> 0.1875 31 C31 0.7142 4.4744 1.7874 C.2 1 <1> 0.0338 32 C32 1.1312 3.7470 0.7421 C.2 1 <1> 0.0918 33 O33 0.2533 3.2427 -0.2147 O.3 1 <1> -0.3202 34 C34 2.5778 3.4693 0.5988 C.ar 1 <1> 0.0155 35 C35 3.3632 3.2436 1.7356 C.ar 1 <1> -0.0411 36 C36 4.7316 2.9808 1.6001 C.ar 1 <1> -0.0266 37 C37 5.3147 2.9437 0.3278 C.ar 1 <1> 0.0691 38 C38 4.5293 3.1694 -0.8089 C.ar 1 <1> -0.0266 39 C39 3.1609 3.4322 -0.6734 C.ar 1 <1> -0.0411 40 O40 6.6538 2.6866 0.1952 O.3 1 <1> -0.3627 41 C41 7.4000 2.3860 1.3775 C.3 1 <1> 0.0316 42 O42 -1.1428 5.4327 2.9046 O.2 1 <1> -0.3345 43 H43 -0.9837 -3.0453 -3.3269 H 1 <1> 0.0937 44 H44 1.0066 -0.8888 -2.4807 H 1 <1> 0.0671 45 H45 2.7438 -2.1180 -3.5993 H 1 <1> 0.0648 46 H46 2.7036 -4.3875 -2.4277 H 1 <1> 0.0646 47 H47 0.8712 -4.7131 -0.7453 H 1 <1> 0.0621 48 H48 -3.9758 -1.1582 -1.2238 H 1 <1> 0.0647 49 H49 -4.6258 1.1115 -0.7933 H 1 <1> 0.0903 50 H50 -5.9812 1.4527 -3.5089 H 1 <1> 0.0668 51 H51 -6.6701 -0.6273 -1.4006 H 1 <1> 0.0647 52 H52 -5.2215 -1.2005 -4.0120 H 1 <1> 0.0647 53 H53 -0.8143 -5.5102 -2.2878 H 1 <1> 0.0255 54 H54 -0.0367 -4.6061 -3.6241 H 1 <1> 0.0255 55 H55 0.8414 -5.9513 -2.8091 H 1 <1> 0.0255 56 H56 3.4823 -2.4463 -1.4341 H 1 <1> 0.2100 57 H57 1.3900 -2.9311 -5.2787 H 1 <1> 0.2100 58 H58 -0.3767 -0.4484 -4.2846 H 1 <1> 0.2101 59 H59 -2.8338 -1.6987 -3.9573 H 1 <1> 0.0587 60 H60 -3.0520 -2.8598 -2.5974 H 1 <1> 0.0587 61 H61 -6.4672 -2.8673 -2.9963 H 1 <1> 0.2100 62 H62 -8.2713 0.0351 -2.9210 H 1 <1> 0.2100 63 H63 -6.6713 2.8138 -1.7672 H 1 <1> 0.2101 64 H64 -1.5634 2.3702 -1.9293 H 1 <1> 0.0778 65 H65 -4.9415 4.1063 0.0922 H 1 <1> 0.0780 66 H66 -2.8223 5.4597 2.6125 H 1 <1> 0.1968 67 H67 1.4353 4.8493 2.5122 H 1 <1> 0.0807 68 H68 2.9118 3.2723 2.7207 H 1 <1> 0.0668 69 H69 5.3397 2.8060 2.4803 H 1 <1> 0.0683 70 H70 4.9807 3.1407 -1.7940 H 1 <1> 0.0683 71 H71 2.5528 3.6070 -1.5536 H 1 <1> 0.0668 72 H72 8.4497 2.2059 1.1024 H 1 <1> 0.0490 73 H73 7.3534 3.2342 2.0763 H 1 <1> 0.0490 74 H74 6.9953 1.4825 1.8569 H 1 <1> 0.0490 @BOND 1 1 2 1 2 2 43 1 3 2 3 1 4 3 44 1 5 3 4 1 6 4 45 1 7 4 5 1 8 5 46 1 9 5 6 1 10 6 47 1 11 6 1 1 12 6 7 1 13 5 8 1 14 4 9 1 15 3 10 1 16 2 11 1 17 11 12 1 18 12 13 1 19 13 48 1 20 13 14 1 21 14 15 1 22 15 49 1 23 15 16 1 24 16 50 1 25 16 17 1 26 17 51 1 27 17 18 1 28 18 52 1 29 18 13 1 30 18 19 1 31 17 20 1 32 16 21 1 33 15 22 1 34 22 23 1 35 23 24 ar 36 24 25 ar 37 25 26 ar 38 26 27 ar 39 27 28 ar 40 28 23 ar 41 27 29 1 42 26 30 1 43 30 31 1 44 31 32 2 45 32 33 1 46 33 25 1 47 32 34 1 48 34 35 ar 49 35 36 ar 50 36 37 ar 51 37 38 ar 52 38 39 ar 53 39 34 ar 54 37 40 1 55 40 41 1 56 30 42 2 57 7 53 1 58 7 54 1 59 7 55 1 60 8 56 1 61 9 57 1 62 10 58 1 63 12 59 1 64 12 60 1 65 19 61 1 66 20 62 1 67 21 63 1 68 24 64 1 69 28 65 1 70 29 66 1 71 31 67 1 72 35 68 1 73 36 69 1 74 38 70 1 75 39 71 1 76 41 72 1 77 41 73 1 78 41 74 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 23 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:57 2004 @MOLECULE 22 23 1 32 33 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.3082 1.8969 -0.1419 N.pl3 1 <1> -0.2422 2 C2 -1.1822 2.9259 0.0215 C.2 1 <1> 0.0795 3 N3 -2.4134 2.4553 -0.0495 N.2 1 <1> -0.2744 4 C4 -2.3289 1.0748 -0.2664 C.2 1 <1> 0.1353 5 C5 -1.0283 0.7569 -0.3192 C.2 1 <1> 0.1348 6 N6 -0.5175 -0.4882 -0.5158 N.pl3 1 <1> -0.3401 7 C7 -3.4664 0.1390 -0.4107 C.2 1 <1> 0.2398 8 O8 -3.2893 -0.9725 -0.9067 O.2 1 <1> -0.3301 9 N9 -4.6802 0.5000 -0.0041 N.am 1 <1> -0.3071 10 C10 1.1582 1.9990 -0.1292 C.3 1 <1> 0.1745 11 O11 1.7285 0.8757 -0.8059 O.3 1 <1> -0.3428 12 C12 3.0667 0.6912 -0.3367 C.3 1 <1> 0.1129 13 C13 3.0523 1.2486 1.0988 C.3 1 <1> 0.1139 14 C14 1.6759 1.9037 1.3180 C.3 1 <1> 0.1317 15 O15 1.7999 3.1963 1.9167 O.3 1 <1> -0.3843 16 O16 4.0702 2.2450 1.2243 O.3 1 <1> -0.3864 17 C17 3.4788 -0.7798 -0.3678 C.3 1 <1> 0.0730 18 O18 3.4731 -1.2480 -1.7190 O.3 1 <1> -0.3924 19 H19 1.5086 2.9220 -0.5864 H 1 <1> 0.0908 20 H20 3.7881 1.2115 -0.9633 H 1 <1> 0.0647 21 H21 3.1713 0.4263 1.8013 H 1 <1> 0.0648 22 H22 1.0303 1.2795 1.9323 H 1 <1> 0.0669 23 H23 -0.9107 3.9679 0.1843 H 1 <1> 0.0998 24 H24 -1.1508 -1.2909 -0.6404 H 1 <1> 0.1598 25 H25 0.5026 -0.6284 -0.5401 H 1 <1> 0.1598 26 H26 -5.4488 -0.1323 -0.1016 H 1 <1> 0.1757 27 H27 -4.8242 1.4037 0.3991 H 1 <1> 0.1757 28 H28 2.1206 3.0961 2.8053 H 1 <1> 0.2101 29 H29 4.9185 1.8393 1.0888 H 1 <1> 0.2100 30 H30 4.4928 -0.8919 0.0435 H 1 <1> 0.0584 31 H31 2.7675 -1.3789 0.2196 H 1 <1> 0.0584 32 H32 3.7301 -2.1625 -1.7305 H 1 <1> 0.2095 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 1 1 6 5 6 1 7 4 7 1 8 7 8 2 9 7 9 1 10 1 10 1 11 10 19 1 12 10 11 1 13 11 12 1 14 12 20 1 15 12 13 1 16 13 21 1 17 13 14 1 18 14 22 1 19 14 10 1 20 14 15 1 21 13 16 1 22 12 17 1 23 17 18 1 24 2 23 1 25 6 24 1 26 6 25 1 27 9 26 1 28 9 27 1 29 15 28 1 30 16 29 1 31 17 30 1 32 17 31 1 33 18 32 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 24 25 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:57 2004 @MOLECULE 24 25 1 49 50 1 0 0 SMALL GASTEIGER @ATOM 1 O1 1.6671 4.0277 0.9028 O.3 1 <1> -0.3022 2 C2 2.7001 3.3642 0.1696 C.3 1 <1> 0.0634 3 C3 2.3582 1.9591 -0.3601 C.3 1 <1> 0.0065 4 C4 1.6790 1.1392 0.7525 C.3 1 <1> -0.0154 5 C5 0.4506 1.8941 1.2936 C.3 1 <1> 0.0613 6 C6 0.6069 3.3887 1.4413 C.2 1 <1> 0.2579 7 O7 -0.2341 4.0257 2.0539 O.2 1 <1> -0.2962 8 C8 -0.7516 1.6024 0.3967 C.3 1 <1> -0.0355 9 C9 -1.8219 0.8677 1.2025 C.3 1 <1> -0.0484 10 C10 -2.9961 0.5176 0.2895 C.3 1 <1> -0.0350 11 C11 -4.0749 -0.1647 1.0961 C.2 1 <1> -0.0911 12 C12 -5.1890 -0.6000 0.4921 C.2 1 <1> -0.1026 13 C13 0.8422 -0.0425 0.2283 C.3 1 <1> -0.0447 14 C14 1.5206 -1.4183 0.3641 C.3 1 <1> -0.0317 15 C15 2.0642 -1.9393 -0.9447 C.2 1 <1> -0.0765 16 C16 3.2181 -1.7026 -1.5836 C.2 1 <1> -0.0847 17 C17 4.3967 -0.8281 -1.2283 C.3 1 <1> -0.0308 18 C18 4.2071 0.6220 -1.7113 C.3 1 <1> -0.0282 19 C19 3.8004 1.6313 -0.6645 C.2 1 <1> -0.0709 20 C20 4.7607 2.2633 0.0241 C.2 1 <1> -0.0991 21 C21 1.1436 -2.8980 -1.6613 C.3 1 <1> -0.0438 22 H22 1.7472 2.0040 -1.2593 H 1 <1> 0.0369 23 H23 2.3711 0.8463 1.5393 H 1 <1> 0.0320 24 H24 0.1651 1.4688 2.2535 H 1 <1> 0.0471 25 H25 2.9572 3.9863 -0.7004 H 1 <1> 0.0553 26 H26 3.5752 3.2598 0.8278 H 1 <1> 0.0553 27 H27 -1.1741 2.5458 0.0207 H 1 <1> 0.0278 28 H28 -0.4425 0.9675 -0.4466 H 1 <1> 0.0278 29 H29 -1.4042 -0.0614 1.6174 H 1 <1> 0.0269 30 H30 -2.1840 1.5125 2.0167 H 1 <1> 0.0269 31 H31 -3.4099 1.4350 -0.1543 H 1 <1> 0.0307 32 H32 -2.6602 -0.1649 -0.5050 H 1 <1> 0.0307 33 H33 -3.9475 -0.3030 2.1687 H 1 <1> 0.0566 34 H34 -5.9670 -1.0921 1.0739 H 1 <1> 0.0532 35 H35 -5.3164 -0.4617 -0.5805 H 1 <1> 0.0532 36 H36 -0.1016 -0.0802 0.7921 H 1 <1> 0.0272 37 H37 0.6350 0.1219 -0.8394 H 1 <1> 0.0272 38 H38 2.3590 -1.3350 1.0712 H 1 <1> 0.0310 39 H39 0.7843 -2.1442 0.7393 H 1 <1> 0.0310 40 H40 3.3248 -2.2359 -2.5271 H 1 <1> 0.0572 41 H41 4.5195 -0.8135 -0.1353 H 1 <1> 0.0310 42 H42 5.3030 -1.2330 -1.7022 H 1 <1> 0.0310 43 H43 5.1597 0.9663 -2.1401 H 1 <1> 0.0313 44 H44 3.4249 0.6247 -2.4847 H 1 <1> 0.0313 45 H45 5.8084 2.0446 -0.1767 H 1 <1> 0.0534 46 H46 4.4933 2.9956 0.7845 H 1 <1> 0.0534 47 H47 1.6218 -3.2214 -2.5977 H 1 <1> 0.0274 48 H48 0.9567 -3.7802 -1.0314 H 1 <1> 0.0274 49 H49 0.1928 -2.3984 -1.8987 H 1 <1> 0.0274 @BOND 1 1 2 1 2 2 3 1 3 3 22 1 4 3 4 1 5 4 23 1 6 4 5 1 7 5 24 1 8 5 6 1 9 6 1 1 10 6 7 2 11 5 8 1 12 8 9 1 13 9 10 1 14 10 11 1 15 11 12 2 16 4 13 1 17 13 14 1 18 14 15 1 19 15 16 2 20 16 17 1 21 17 18 1 22 18 19 1 23 19 3 1 24 19 20 2 25 15 21 1 26 2 25 1 27 2 26 1 28 8 27 1 29 8 28 1 30 9 29 1 31 9 30 1 32 10 31 1 33 10 32 1 34 11 33 1 35 12 34 1 36 12 35 1 37 13 36 1 38 13 37 1 39 14 38 1 40 14 39 1 41 16 40 1 42 17 41 1 43 17 42 1 44 18 43 1 45 18 44 1 46 20 45 1 47 20 46 1 48 21 47 1 49 21 48 1 50 21 49 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 24 25 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:57 2004 @MOLECULE 24 25 1 47 48 1 0 0 SMALL GASTEIGER @ATOM 1 O1 1.3361 4.0886 0.8702 O.3 1 <1> -0.3022 2 C2 2.4426 3.4962 0.1850 C.3 1 <1> 0.0634 3 C3 2.2264 2.0637 -0.3376 C.3 1 <1> 0.0065 4 C4 1.5683 1.2076 0.7604 C.3 1 <1> -0.0154 5 C5 0.2675 1.8743 1.2452 C.3 1 <1> 0.0615 6 C6 0.3066 3.3780 1.3778 C.2 1 <1> 0.2579 7 O7 -0.6021 3.9570 1.9500 O.2 1 <1> -0.2962 8 C8 -0.8747 1.4837 0.3084 C.3 1 <1> -0.0317 9 C9 -1.9173 0.6799 1.0841 C.3 1 <1> -0.0260 10 C10 -3.0136 0.2382 0.1443 C.2 1 <1> -0.0425 11 C11 -4.0387 -0.4354 0.6043 C.1 1 <1> -0.1323 12 C12 -5.0638 -1.1089 1.0643 C.2 1 <1> -0.0567 13 C13 0.8422 -0.0391 0.2219 C.3 1 <1> -0.0447 14 C14 1.6154 -1.3587 0.4017 C.3 1 <1> -0.0317 15 C15 2.2455 -1.8520 -0.8788 C.2 1 <1> -0.0765 16 C16 3.4020 -1.5366 -1.4777 C.2 1 <1> -0.0847 17 C17 4.4980 -0.5726 -1.0911 C.3 1 <1> -0.0308 18 C18 4.2196 0.8538 -1.6008 C.3 1 <1> -0.0282 19 C19 3.6996 1.8414 -0.5837 C.2 1 <1> -0.0709 20 C20 4.5834 2.5510 0.1311 C.2 1 <1> -0.0991 21 C21 1.4266 -2.8847 -1.6157 C.3 1 <1> -0.0438 22 H22 1.6484 2.0528 -1.2593 H 1 <1> 0.0369 23 H23 2.2499 0.9760 1.5762 H 1 <1> 0.0320 24 H24 -0.0218 1.4395 2.1996 H 1 <1> 0.0471 25 H25 2.6856 4.1262 -0.6833 H 1 <1> 0.0553 26 H26 3.2974 3.4648 0.8765 H 1 <1> 0.0553 27 H27 -1.3515 2.3887 -0.0960 H 1 <1> 0.0281 28 H28 -0.4874 0.8644 -0.5140 H 1 <1> 0.0281 29 H29 -1.4478 -0.2108 1.5270 H 1 <1> 0.0314 30 H30 -2.3570 1.3048 1.8754 H 1 <1> 0.0314 31 H31 -2.9521 0.4796 -0.9158 H 1 <1> 0.0662 32 H32 -5.6273 -0.7291 1.9153 H 1 <1> 0.0624 33 H33 -5.3525 -2.0486 0.5957 H 1 <1> 0.0624 34 H34 -0.1169 -0.1412 0.7508 H 1 <1> 0.0272 35 H35 0.6640 0.0976 -0.8549 H 1 <1> 0.0272 36 H36 2.4179 -1.2050 1.1381 H 1 <1> 0.0310 37 H37 0.9214 -2.1335 0.7594 H 1 <1> 0.0310 38 H38 3.5838 -2.0707 -2.4092 H 1 <1> 0.0572 39 H39 4.5778 -0.5368 0.0054 H 1 <1> 0.0310 40 H40 5.4493 -0.9137 -1.5254 H 1 <1> 0.0310 41 H41 5.1596 1.2637 -1.9988 H 1 <1> 0.0313 42 H42 3.4693 0.7895 -2.4025 H 1 <1> 0.0313 43 H43 5.6514 2.4090 -0.0277 H 1 <1> 0.0534 44 H44 4.2337 3.2697 0.8708 H 1 <1> 0.0534 45 H45 1.9627 -3.1817 -2.5291 H 1 <1> 0.0274 46 H46 1.2820 -3.7714 -0.9810 H 1 <1> 0.0274 47 H47 0.4510 -2.4603 -1.8950 H 1 <1> 0.0274 @BOND 1 1 2 1 2 2 3 1 3 3 22 1 4 3 4 1 5 4 23 1 6 4 5 1 7 5 24 1 8 5 6 1 9 6 1 1 10 6 7 2 11 5 8 1 12 8 9 1 13 9 10 1 14 10 11 2 15 11 12 2 16 4 13 1 17 13 14 1 18 14 15 1 19 15 16 2 20 16 17 1 21 17 18 1 22 18 19 1 23 19 3 1 24 19 20 2 25 15 21 1 26 2 25 1 27 2 26 1 28 8 27 1 29 8 28 1 30 9 29 1 31 9 30 1 32 10 31 1 33 12 32 1 34 12 33 1 35 13 34 1 36 13 35 1 37 14 36 1 38 14 37 1 39 16 38 1 40 17 39 1 41 17 40 1 42 18 41 1 43 18 42 1 44 20 43 1 45 20 44 1 46 21 45 1 47 21 46 1 48 21 47 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 24 25 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:57 2004 @MOLECULE 24 25 1 47 48 1 0 0 SMALL GASTEIGER @ATOM 1 O1 0.1126 3.6853 -0.7992 O.3 1 <1> -0.3022 2 C2 1.5257 3.5525 -0.9735 C.3 1 <1> 0.0634 3 C3 2.0880 2.1223 -0.8750 C.3 1 <1> 0.0065 4 C4 1.4839 1.4134 0.3514 C.3 1 <1> -0.0154 5 C5 -0.0541 1.4522 0.2828 C.3 1 <1> 0.0615 6 C6 -0.6597 2.7396 -0.2232 C.2 1 <1> 0.2579 7 O7 -1.8599 2.9271 -0.1104 O.2 1 <1> -0.2962 8 C8 -0.6251 1.1396 1.6652 C.3 1 <1> -0.0317 9 C9 -1.8854 0.2888 1.5152 C.3 1 <1> -0.0260 10 C10 -2.5886 0.1915 2.8479 C.2 1 <1> -0.0425 11 C11 -3.6779 -0.5271 2.9628 C.1 1 <1> -0.1323 12 C12 -4.7672 -1.2456 3.0777 C.2 1 <1> -0.0567 13 C13 1.5447 -0.1233 0.2710 C.3 1 <1> -0.0447 14 C14 2.6601 -0.7656 1.1165 C.3 1 <1> -0.0317 15 C15 3.8358 -1.2269 0.2889 C.2 1 <1> -0.0765 16 C16 4.9036 -0.5676 -0.1810 C.2 1 <1> -0.0847 17 C17 5.3216 0.8779 -0.0546 C.3 1 <1> -0.0308 18 C18 4.6997 1.7579 -1.1549 C.3 1 <1> -0.0282 19 C19 3.5145 2.6017 -0.7509 C.2 1 <1> -0.0709 20 C20 3.7382 3.8288 -0.2611 C.2 1 <1> -0.0991 21 C21 3.8023 -2.6923 -0.0740 C.3 1 <1> -0.0438 22 H22 1.9210 1.5585 -1.7905 H 1 <1> 0.0369 23 H23 1.8714 1.7996 1.2918 H 1 <1> 0.0320 24 H24 -0.4045 0.6269 -0.3334 H 1 <1> 0.0471 25 H25 1.7860 3.9366 -1.9708 H 1 <1> 0.0553 26 H26 2.0249 4.1526 -0.1985 H 1 <1> 0.0553 27 H27 0.1143 0.5794 2.2563 H 1 <1> 0.0281 28 H28 -0.8865 2.0752 2.1811 H 1 <1> 0.0281 29 H29 -2.5655 0.7547 0.7870 H 1 <1> 0.0314 30 H30 -1.6145 -0.7235 1.1809 H 1 <1> 0.0314 31 H31 -2.1902 0.7187 3.7135 H 1 <1> 0.0662 32 H32 -5.5640 -0.9233 3.7464 H 1 <1> 0.0624 33 H33 -4.8759 -2.1652 2.5045 H 1 <1> 0.0624 34 H34 0.5851 -0.5303 0.6224 H 1 <1> 0.0272 35 H35 1.7136 -0.4124 -0.7768 H 1 <1> 0.0272 36 H36 3.0262 -0.0273 1.8451 H 1 <1> 0.0310 37 H37 2.2507 -1.6405 1.6426 H 1 <1> 0.0310 38 H38 5.5926 -1.1840 -0.7565 H 1 <1> 0.0572 39 H39 4.9942 1.2648 0.9216 H 1 <1> 0.0310 40 H40 6.4163 0.9461 -0.1371 H 1 <1> 0.0310 41 H41 5.4762 2.4451 -1.5220 H 1 <1> 0.0313 42 H42 4.3655 1.0996 -1.9703 H 1 <1> 0.0313 43 H43 4.7579 4.1978 -0.1616 H 1 <1> 0.0534 44 H44 2.9003 4.4570 0.0375 H 1 <1> 0.0534 45 H45 4.6930 -2.9334 -0.6727 H 1 <1> 0.0274 46 H46 3.8080 -3.3052 0.8394 H 1 <1> 0.0274 47 H47 2.9022 -2.9114 -0.6670 H 1 <1> 0.0274 @BOND 1 1 2 1 2 2 3 1 3 3 22 1 4 3 4 1 5 4 23 1 6 4 5 1 7 5 24 1 8 5 6 1 9 6 1 1 10 6 7 2 11 5 8 1 12 8 9 1 13 9 10 1 14 10 11 2 15 11 12 2 16 4 13 1 17 13 14 1 18 14 15 1 19 15 16 2 20 16 17 1 21 17 18 1 22 18 19 1 23 19 3 1 24 19 20 2 25 15 21 1 26 2 25 1 27 2 26 1 28 8 27 1 29 8 28 1 30 9 29 1 31 9 30 1 32 10 31 1 33 12 32 1 34 12 33 1 35 13 34 1 36 13 35 1 37 14 36 1 38 14 37 1 39 16 38 1 40 17 39 1 41 17 40 1 42 18 41 1 43 18 42 1 44 20 43 1 45 20 44 1 46 21 45 1 47 21 46 1 48 21 47 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 23 24 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:57 2004 @MOLECULE 23 24 1 45 46 1 0 0 SMALL GASTEIGER @ATOM 1 O1 -0.0522 3.4780 -0.9673 O.3 1 <1> -0.3037 2 C2 1.3770 3.4937 -1.0127 C.3 1 <1> 0.0624 3 C3 2.0692 2.1241 -0.8829 C.3 1 <1> 0.0107 4 C4 1.5036 1.3881 0.3459 C.3 1 <1> 0.0067 5 C5 1.6351 -0.1441 0.2651 C.3 1 <1> -0.0403 6 C6 2.7825 -0.7341 1.1059 C.3 1 <1> -0.0313 7 C7 3.9749 -1.1405 0.2733 C.2 1 <1> -0.0765 8 C8 5.0090 -0.4325 -0.2009 C.2 1 <1> -0.0847 9 C9 5.3602 1.0307 -0.0760 C.3 1 <1> -0.0308 10 C10 4.6937 1.8810 -1.1736 C.3 1 <1> -0.0282 11 C11 3.4724 2.6691 -0.7645 C.2 1 <1> -0.0706 12 C12 3.6412 3.9052 -0.2755 C.2 1 <1> -0.0991 13 C13 4.0077 -2.6059 -0.0897 C.3 1 <1> -0.0438 14 C14 -0.0059 1.3852 0.3850 C.2 1 <1> 0.0445 15 C15 -0.6997 2.4907 -0.3128 C.2 1 <1> 0.2797 16 O16 -1.9194 2.5107 -0.2957 O.2 1 <1> -0.2973 17 C17 -0.6873 0.4241 1.0234 C.2 1 <1> -0.0603 18 C18 -2.1969 0.4537 1.0415 C.3 1 <1> -0.0064 19 C19 -2.7141 -0.7271 1.8279 C.2 1 <1> -0.0386 20 C20 -4.0042 -0.9253 1.9396 C.1 1 <1> -0.1320 21 C21 -5.2943 -1.1234 2.0513 C.2 1 <1> -0.0567 22 H22 1.9436 1.5329 -1.7875 H 1 <1> 0.0373 23 H23 1.9305 1.7737 1.2694 H 1 <1> 0.0374 24 H24 1.6857 3.9252 -1.9762 H 1 <1> 0.0550 25 H25 1.7404 4.1225 -0.1866 H 1 <1> 0.0550 26 H26 0.6968 -0.5950 0.6204 H 1 <1> 0.0275 27 H27 1.8128 -0.4252 -0.7834 H 1 <1> 0.0275 28 H28 3.1170 0.0203 1.8331 H 1 <1> 0.0310 29 H29 2.4162 -1.6270 1.6335 H 1 <1> 0.0310 30 H30 5.7234 -1.0164 -0.7794 H 1 <1> 0.0572 31 H31 5.0193 1.4021 0.9016 H 1 <1> 0.0310 32 H32 6.4503 1.1495 -0.1630 H 1 <1> 0.0310 33 H33 5.4360 2.6034 -1.5438 H 1 <1> 0.0313 34 H34 4.3869 1.2080 -1.9877 H 1 <1> 0.0313 35 H35 4.6432 4.3209 -0.1802 H 1 <1> 0.0535 36 H36 2.7764 4.4941 0.0266 H 1 <1> 0.0535 37 H37 4.9061 -2.8056 -0.6921 H 1 <1> 0.0274 38 H38 4.0456 -3.2178 0.8236 H 1 <1> 0.0274 39 H39 3.1162 -2.8664 -0.6790 H 1 <1> 0.0274 40 H40 -0.1523 -0.3784 1.5292 H 1 <1> 0.0604 41 H41 -2.5461 1.3805 1.5200 H 1 <1> 0.0359 42 H42 -2.5835 0.3936 0.0135 H 1 <1> 0.0359 43 H43 -2.0146 -1.4139 2.3022 H 1 <1> 0.0665 44 H44 -5.8751 -0.5396 2.7639 H 1 <1> 0.0624 45 H45 -5.7859 -1.8719 1.4316 H 1 <1> 0.0624 @BOND 1 1 2 1 2 2 3 1 3 3 22 1 4 3 4 1 5 4 23 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 2 10 8 9 1 11 9 10 1 12 10 11 1 13 11 3 1 14 11 12 2 15 7 13 1 16 4 14 1 17 14 15 1 18 15 1 1 19 15 16 2 20 14 17 2 21 17 18 1 22 18 19 1 23 19 20 2 24 20 21 2 25 2 24 1 26 2 25 1 27 5 26 1 28 5 27 1 29 6 28 1 30 6 29 1 31 8 30 1 32 9 31 1 33 9 32 1 34 10 33 1 35 10 34 1 36 12 35 1 37 12 36 1 38 13 37 1 39 13 38 1 40 13 39 1 41 17 40 1 42 18 41 1 43 18 42 1 44 19 43 1 45 21 44 1 46 21 45 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 11 10 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:57 2004 @MOLECULE 11 10 1 21 20 1 0 0 SMALL GASTEIGER @ATOM 1 S1 2.9818 0.4955 -1.2127 S.3 1 <1> 0.0841 2 O2 2.7466 -0.1011 -2.4909 O.co2 1 <1> -0.4046 3 O3 2.7884 1.9094 -1.3038 O.co2 1 <1> -0.4046 4 O4 4.4595 0.1960 -0.7574 O.co2 1 <1> -0.4046 5 C5 1.8261 -0.1949 -0.0028 C.3 1 <1> 0.0353 6 C6 0.3923 0.0526 -0.4693 C.3 1 <1> -0.0213 7 C7 -0.5836 -0.5000 0.5686 C.3 1 <1> 0.0270 8 N8 -1.9628 -0.2856 0.1074 N.am 1 <1> -0.2994 9 C9 -2.9852 -0.6585 0.8720 C.2 1 <1> 0.1902 10 O10 -2.7766 -1.1887 1.9621 O.2 1 <1> -0.3389 11 C11 -4.4019 -0.4309 0.4018 C.3 1 <1> 0.0135 12 H12 1.9878 -1.2788 0.0912 H 1 <1> 0.0408 13 H13 1.9722 0.2920 0.9726 H 1 <1> 0.0408 14 H14 0.2180 1.1328 -0.5822 H 1 <1> 0.0293 15 H15 0.2187 -0.4575 -1.4282 H 1 <1> 0.0293 16 H16 -0.4161 -1.5791 0.7007 H 1 <1> 0.0514 17 H17 -0.4436 0.0214 1.5270 H 1 <1> 0.0514 18 H18 -2.1323 0.1406 -0.7812 H 1 <1> 0.1787 19 H19 -5.0977 -0.8041 1.1676 H 1 <1> 0.0338 20 H20 -4.5788 0.6442 0.2506 H 1 <1> 0.0338 21 H21 -4.5774 -0.9756 -0.5376 H 1 <1> 0.0338 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 2 10 9 11 1 11 5 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 8 18 1 18 11 19 1 19 11 20 1 20 11 21 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 66 66 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:57 2004 @MOLECULE 66 66 1 148 148 1 0 0 SMALL GASTEIGER @ATOM 1 N1 4.5872 -0.0909 5.1413 N.am 1 <1> -0.2895 2 C2 5.9720 -0.0586 4.6493 C.3 1 <1> 0.0892 3 C3 6.8806 -0.7894 5.6368 C.3 1 <1> 0.1054 4 O4 6.8387 -0.1268 6.9033 O.3 1 <1> -0.3869 5 C5 8.3141 -0.7870 5.1079 C.3 1 <1> 0.0833 6 O6 8.2948 -0.8253 3.6785 O.3 1 <1> -0.3892 7 C7 9.0556 -2.0123 5.6403 C.3 1 <1> -0.0243 8 C8 10.5493 -1.8686 5.3524 C.3 1 <1> -0.0506 9 C9 11.3269 -2.9003 6.1685 C.3 1 <1> -0.0530 10 C10 12.8226 -2.7393 5.9006 C.3 1 <1> -0.0531 11 C11 13.5978 -3.7928 6.6906 C.3 1 <1> -0.0531 12 C12 15.0955 -3.6105 6.4491 C.3 1 <1> -0.0531 13 C13 15.8689 -4.6848 7.2123 C.3 1 <1> -0.0531 14 C14 17.3681 -4.4837 6.9958 C.3 1 <1> -0.0531 15 C15 18.1415 -5.5580 7.7590 C.3 1 <1> -0.0531 16 C16 19.6407 -5.3569 7.5425 C.3 1 <1> -0.0533 17 C17 20.4141 -6.4313 8.3057 C.3 1 <1> -0.0559 18 C18 21.9113 -6.2304 8.0896 C.3 1 <1> -0.0653 19 C19 6.4306 1.3926 4.5133 C.3 1 <1> 0.0757 20 O20 7.3300 1.5066 3.4074 O.3 1 <1> -0.3464 21 C21 7.7050 2.8642 3.1597 C.3 1 <1> 0.1880 22 O22 7.1941 3.2672 1.8864 O.3 1 <1> -0.3405 23 C23 7.4834 4.6422 1.6208 C.3 1 <1> 0.1130 24 C24 8.9997 4.9046 1.5606 C.3 1 <1> 0.1119 25 C25 9.6915 4.4065 2.8432 C.3 1 <1> 0.1141 26 C26 9.2390 2.9842 3.2226 C.3 1 <1> 0.1341 27 O27 9.6794 2.6896 4.5508 O.3 1 <1> -0.3841 28 O28 11.1076 4.4109 2.6442 O.3 1 <1> -0.3864 29 O29 9.2283 6.3090 1.4184 O.3 1 <1> -0.3865 30 C30 6.8287 5.0678 0.3074 C.3 1 <1> 0.0730 31 O31 5.4140 4.8800 0.3972 O.3 1 <1> -0.3924 32 C32 3.6431 -0.7013 4.4307 C.2 1 <1> 0.2223 33 O33 3.9307 -1.2484 3.3673 O.2 1 <1> -0.3357 34 C34 2.2180 -0.7227 4.9295 C.3 1 <1> 0.1319 35 O35 2.1735 -1.3388 6.2192 O.3 1 <1> -0.3812 36 C36 1.3492 -1.5170 3.9553 C.3 1 <1> -0.0170 37 C37 -0.1255 -1.2635 4.2647 C.3 1 <1> -0.0501 38 C38 -0.9893 -1.8701 3.1599 C.3 1 <1> -0.0530 39 C39 -2.4627 -1.5938 3.4558 C.3 1 <1> -0.0531 40 C40 -3.3284 -2.2293 2.3688 C.3 1 <1> -0.0531 41 C41 -4.7997 -1.9245 2.6464 C.3 1 <1> -0.0531 42 C42 -5.6677 -2.5882 1.5783 C.3 1 <1> -0.0531 43 C43 -7.1367 -2.2577 1.8380 C.3 1 <1> -0.0531 44 C44 -8.0047 -2.9215 0.7699 C.3 1 <1> -0.0531 45 C45 -9.4737 -2.5910 1.0297 C.3 1 <1> -0.0531 46 C46 -10.3417 -3.2547 -0.0384 C.3 1 <1> -0.0531 47 C47 -11.8107 -2.9242 0.2213 C.3 1 <1> -0.0531 48 C48 -12.6787 -3.5879 -0.8468 C.3 1 <1> -0.0531 49 C49 -14.1477 -3.2575 -0.5870 C.3 1 <1> -0.0531 50 C50 -15.0157 -3.9212 -1.6552 C.3 1 <1> -0.0531 51 C51 -16.4847 -3.5907 -1.3954 C.3 1 <1> -0.0531 52 C52 -17.3527 -4.2544 -2.4635 C.3 1 <1> -0.0531 53 C53 -18.8217 -3.9239 -2.2038 C.3 1 <1> -0.0531 54 C54 -19.6897 -4.5877 -3.2719 C.3 1 <1> -0.0531 55 C55 -21.1587 -4.2572 -3.0121 C.3 1 <1> -0.0533 56 C56 -22.0267 -4.9209 -4.0802 C.3 1 <1> -0.0559 57 C57 -23.4938 -4.5908 -3.8208 C.3 1 <1> -0.0653 58 H58 6.0236 -0.5477 3.6788 H 1 <1> 0.0600 59 H59 6.5387 -1.8158 5.7530 H 1 <1> 0.0643 60 H60 8.8215 0.1165 5.4396 H 1 <1> 0.0620 61 H61 7.2660 3.4892 3.9346 H 1 <1> 0.0937 62 H62 7.0283 5.2708 2.3834 H 1 <1> 0.0647 63 H63 9.4190 4.3833 0.7026 H 1 <1> 0.0647 64 H64 9.4586 5.0852 3.6610 H 1 <1> 0.0648 65 H65 9.6821 2.2714 2.5303 H 1 <1> 0.0671 66 H66 1.8435 0.2963 5.0013 H 1 <1> 0.0706 67 H67 4.3550 0.3461 6.0103 H 1 <1> 0.1792 68 H68 5.9451 -0.1321 7.2257 H 1 <1> 0.2100 69 H69 9.1887 -0.8236 3.3570 H 1 <1> 0.2099 70 H70 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1 32 25 26 1 33 26 65 1 34 26 21 1 35 26 27 1 36 25 28 1 37 24 29 1 38 23 30 1 39 30 31 1 40 1 32 1 41 32 33 2 42 32 34 1 43 34 66 1 44 34 35 1 45 34 36 1 46 36 37 1 47 37 38 1 48 38 39 1 49 39 40 1 50 40 41 1 51 41 42 1 52 42 43 1 53 43 44 1 54 44 45 1 55 45 46 1 56 46 47 1 57 47 48 1 58 48 49 1 59 49 50 1 60 50 51 1 61 51 52 1 62 52 53 1 63 53 54 1 64 54 55 1 65 55 56 1 66 56 57 1 67 1 67 1 68 4 68 1 69 6 69 1 70 7 70 1 71 7 71 1 72 8 72 1 73 8 73 1 74 9 74 1 75 9 75 1 76 10 76 1 77 10 77 1 78 11 78 1 79 11 79 1 80 12 80 1 81 12 81 1 82 13 82 1 83 13 83 1 84 14 84 1 85 14 85 1 86 15 86 1 87 15 87 1 88 16 88 1 89 16 89 1 90 17 90 1 91 17 91 1 92 18 92 1 93 18 93 1 94 18 94 1 95 19 95 1 96 19 96 1 97 27 97 1 98 28 98 1 99 29 99 1 100 30 100 1 101 30 101 1 102 31 102 1 103 35 103 1 104 36 104 1 105 36 105 1 106 37 106 1 107 37 107 1 108 38 108 1 109 38 109 1 110 39 110 1 111 39 111 1 112 40 112 1 113 40 113 1 114 41 114 1 115 41 115 1 116 42 116 1 117 42 117 1 118 43 118 1 119 43 119 1 120 44 120 1 121 44 121 1 122 45 122 1 123 45 123 1 124 46 124 1 125 46 125 1 126 47 126 1 127 47 127 1 128 48 128 1 129 48 129 1 130 49 130 1 131 49 131 1 132 50 132 1 133 50 133 1 134 51 134 1 135 51 135 1 136 52 136 1 137 52 137 1 138 53 138 1 139 53 139 1 140 54 140 1 141 54 141 1 142 55 142 1 143 55 143 1 144 56 144 1 145 56 145 1 146 57 146 1 147 57 147 1 148 57 148 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: 72 79 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:58 2004 @MOLECULE 72 79 1 125 132 1 0 0 SMALL GASTEIGER @ATOM 1 S1 8.8827 0.6708 -0.8222 S.3 1 <1> -0.1427 2 C2 7.1487 0.9655 -0.7419 C.3 1 <1> 0.0767 3 C3 8.0389 2.0670 -1.4852 C.3 1 <1> 0.0335 4 C4 7.9018 3.4828 -0.8951 C.3 1 <1> -0.0103 5 C5 6.4224 3.7633 -0.5723 C.3 1 <1> 0.0693 6 O6 5.6679 2.7398 0.0820 O.3 1 <1> -0.3415 7 C7 6.3805 1.5573 0.4544 C.3 1 <1> 0.2100 8 O8 7.3333 1.8882 1.4682 O.3 1 <1> -0.3421 9 C9 8.1192 0.7513 1.8350 C.3 1 <1> 0.0650 10 C10 7.2519 -0.3725 2.4321 C.3 1 <1> -0.0239 11 C11 6.1069 -0.7475 1.4730 C.3 1 <1> -0.0194 12 C12 5.3741 0.4982 0.9413 C.3 1 <1> 0.1102 13 O13 4.5746 1.0556 1.9877 O.3 1 <1> -0.3864 14 C14 8.8809 0.2300 0.6173 C.3 1 <1> 0.0062 15 C15 9.7643 -0.9452 1.0338 C.3 1 <1> 0.1013 16 O16 8.9463 -1.9927 1.5616 O.3 1 <1> -0.3845 17 C17 10.7530 -0.4850 2.1012 C.3 1 <1> -0.0320 18 C18 10.5225 -1.4557 -0.1681 C.2 1 <1> 0.0747 19 O19 10.0562 -2.3565 -0.8460 O.co2 1 <1> -0.5435 20 O20 11.6898 -0.9274 -0.4853 O.co2 1 <1> -0.5435 21 C21 5.7054 4.1446 -1.8667 C.3 1 <1> 0.0008 22 C22 6.4715 5.2670 -2.5609 C.3 1 <1> -0.0566 23 C23 4.3058 4.6129 -1.5476 C.2 1 <1> -0.0802 24 C24 3.2493 3.9440 -2.0294 C.2 1 <1> -0.0591 25 C25 1.8497 4.4123 -1.7104 C.3 1 <1> 0.0802 26 O26 1.1694 3.4206 -0.9367 O.3 1 <1> -0.3414 27 C27 -0.0298 3.1554 -1.6691 C.3 1 <1> 0.1715 28 O28 -1.1371 3.0550 -0.7700 O.3 1 <1> -0.3399 29 C29 -0.9569 2.0113 0.1908 C.3 1 <1> 0.1176 30 C30 -0.8618 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1.0484 1.9466 -3.0929 H 1 <1> 0.0318 118 H118 -0.7421 1.7574 -3.1487 H 1 <1> 0.0318 119 H119 -0.8648 3.9481 -3.5452 H 1 <1> 0.0318 120 H120 -0.8890 5.1177 -2.1755 H 1 <1> 0.0318 121 H121 1.5093 4.1835 -3.8614 H 1 <1> 0.0295 122 H122 1.1503 5.8302 -3.2254 H 1 <1> 0.0295 123 H123 8.2350 2.9446 -3.4404 H 1 <1> 0.0243 124 H124 7.7537 1.2195 -3.4559 H 1 <1> 0.0243 125 H125 6.5581 2.4895 -3.0058 H 1 <1> 0.0243 @BOND 1 1 2 1 2 2 59 1 3 2 3 1 4 3 1 1 5 3 4 1 6 4 5 1 7 5 60 1 8 5 6 1 9 6 7 1 10 7 2 1 11 7 8 1 12 8 9 1 13 9 61 1 14 9 10 1 15 10 11 1 16 11 12 1 17 12 62 1 18 7 12 1 19 12 13 1 20 9 14 1 21 14 15 1 22 15 16 1 23 15 17 1 24 15 18 1 25 18 19 1 26 18 20 1 27 5 21 1 28 21 63 1 29 21 22 1 30 21 23 1 31 23 24 2 32 24 25 1 33 25 64 1 34 25 26 1 35 26 27 1 36 27 28 1 37 28 29 1 38 29 65 1 39 29 30 1 40 30 66 1 41 30 31 1 42 31 32 1 43 32 67 1 44 32 33 1 45 33 34 1 46 34 68 1 47 34 29 1 48 34 35 1 49 33 36 2 50 32 37 1 51 37 69 1 52 37 38 1 53 37 39 1 54 39 40 1 55 40 70 1 56 40 41 1 57 41 71 1 58 41 42 1 59 42 43 1 60 43 44 1 61 44 45 1 62 45 46 1 63 46 47 1 64 47 48 1 65 48 43 1 66 43 49 1 67 49 50 1 68 50 51 1 69 51 72 1 70 51 41 1 71 51 52 1 72 40 53 1 73 30 54 1 74 54 55 1 75 27 55 1 76 27 56 1 77 56 57 1 78 57 25 1 79 3 58 1 80 4 73 1 81 4 74 1 82 10 75 1 83 10 76 1 84 11 77 1 85 11 78 1 86 13 79 1 87 14 80 1 88 14 81 1 89 16 82 1 90 17 83 1 91 17 84 1 92 17 85 1 93 22 86 1 94 22 87 1 95 22 88 1 96 23 89 1 97 24 90 1 98 35 91 1 99 36 92 1 100 36 93 1 101 38 94 1 102 39 95 1 103 39 96 1 104 45 97 1 105 45 98 1 106 46 99 1 107 46 100 1 108 47 101 1 109 47 102 1 110 48 103 1 111 48 104 1 112 49 105 1 113 49 106 1 114 50 107 1 115 50 108 1 116 52 109 1 117 52 110 1 118 52 111 1 119 53 112 1 120 53 113 1 121 53 114 1 122 54 115 1 123 54 116 1 124 55 117 1 125 55 118 1 126 56 119 1 127 56 120 1 128 57 121 1 129 57 122 1 130 58 123 1 131 58 124 1 132 58 125 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 24 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:58 2004 @MOLECULE 22 24 1 51 53 1 0 0 SMALL GASTEIGER @ATOM 1 O1 -4.5276 0.4308 -1.6423 O.co2 1 <1> -0.5459 2 C2 -4.2904 -0.2608 -0.5433 C.2 1 <1> 0.0496 3 O3 -5.1479 -0.3470 0.3202 O.co2 1 <1> -0.5459 4 C4 -2.9578 -0.9455 -0.3550 C.3 1 <1> 0.0075 5 C5 -2.7167 -1.9491 -1.4980 C.3 1 <1> -0.0435 6 C6 -1.3323 -2.6135 -1.3814 C.3 1 <1> -0.0516 7 C7 -0.2081 -1.5635 -1.3074 C.3 1 <1> -0.0436 8 C8 -0.4492 -0.5599 -0.1645 C.3 1 <1> -0.0073 9 C9 -1.8336 0.1045 -0.2810 C.3 1 <1> -0.0227 10 C10 -2.0544 1.1033 0.8702 C.3 1 <1> -0.0482 11 C11 -0.9282 2.1522 0.9254 C.3 1 <1> -0.0462 12 C12 0.4548 1.4845 1.0391 C.3 1 <1> -0.0186 13 C13 1.4615 2.6478 0.9679 C.3 1 <1> -0.0373 14 C14 2.8888 2.1116 0.7513 C.3 1 <1> -0.0104 15 C15 2.9674 1.3005 -0.5554 C.3 1 <1> -0.0256 16 C16 1.8067 0.3525 -0.7406 C.2 1 <1> -0.0832 17 C17 0.6777 0.4348 -0.0245 C.2 1 <1> -0.0641 18 C18 3.8802 3.2708 0.7062 C.3 1 <1> -0.0558 19 C19 3.2987 1.2482 1.9203 C.2 1 <1> -0.0849 20 C20 3.3841 -0.0811 1.7740 C.2 1 <1> -0.1021 21 C21 -0.3771 -1.3970 1.1093 C.3 1 <1> -0.0556 22 C22 -3.0658 -1.6869 0.9744 C.3 1 <1> -0.0554 23 H23 -3.4838 -2.7365 -1.4591 H 1 <1> 0.0273 24 H24 -2.7686 -1.4223 -2.4622 H 1 <1> 0.0273 25 H25 -1.2973 -3.2242 -0.4672 H 1 <1> 0.0266 26 H26 -1.1573 -3.2476 -2.2630 H 1 <1> 0.0266 27 H27 0.7518 -2.0697 -1.1278 H 1 <1> 0.0274 28 H28 -0.1669 -1.0067 -2.2551 H 1 <1> 0.0274 29 H29 -1.8548 0.6854 -1.2148 H 1 <1> 0.0317 30 H30 -3.0100 1.6270 0.7204 H 1 <1> 0.0269 31 H31 -2.0704 0.5599 1.8265 H 1 <1> 0.0269 32 H32 -0.9476 2.7567 0.0066 H 1 <1> 0.0271 33 H33 -1.0749 2.7989 1.8030 H 1 <1> 0.0271 34 H34 0.5444 0.9788 2.0118 H 1 <1> 0.0346 35 H35 1.2028 3.3083 0.1272 H 1 <1> 0.0279 36 H36 1.4380 3.2139 1.9107 H 1 <1> 0.0279 37 H37 2.9745 1.9971 -1.4067 H 1 <1> 0.0316 38 H38 3.8926 0.7056 -0.5498 H 1 <1> 0.0316 39 H39 1.8913 -0.4332 -1.4899 H 1 <1> 0.0572 40 H40 3.8106 3.8384 1.6459 H 1 <1> 0.0238 41 H41 4.9042 2.8845 0.5962 H 1 <1> 0.0238 42 H42 3.6388 3.9383 -0.1341 H 1 <1> 0.0238 43 H43 3.5249 1.7058 2.8823 H 1 <1> 0.0572 44 H44 3.6797 -0.7038 2.6171 H 1 <1> 0.0532 45 H45 3.1579 -0.5387 0.8120 H 1 <1> 0.0532 46 H46 0.6170 -1.8632 1.1757 H 1 <1> 0.0238 47 H47 -0.5311 -0.7551 1.9892 H 1 <1> 0.0238 48 H48 -1.1420 -2.1870 1.0828 H 1 <1> 0.0238 49 H49 -3.8721 -2.4319 0.9045 H 1 <1> 0.0237 50 H50 -2.1195 -2.2028 1.1941 H 1 <1> 0.0237 51 H51 -3.3024 -0.9777 1.7813 H 1 <1> 0.0237 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 4 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 2 18 17 8 1 19 17 12 1 20 14 18 1 21 14 19 1 22 19 20 2 23 8 21 1 24 4 22 1 25 5 23 1 26 5 24 1 27 6 25 1 28 6 26 1 29 7 27 1 30 7 28 1 31 9 29 1 32 10 30 1 33 10 31 1 34 11 32 1 35 11 33 1 36 12 34 1 37 13 35 1 38 13 36 1 39 15 37 1 40 15 38 1 41 16 39 1 42 18 40 1 43 18 41 1 44 18 42 1 45 19 43 1 46 20 44 1 47 20 45 1 48 21 46 1 49 21 47 1 50 21 48 1 51 22 49 1 52 22 50 1 53 22 51 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 27 28 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:58 2004 @MOLECULE 27 28 1 46 47 1 0 0 SMALL GASTEIGER @ATOM 1 O1 -0.5299 3.5101 -0.0975 O.3 1 <1> -0.2961 2 C2 0.7170 2.9429 0.3131 C.3 1 <1> 0.0956 3 C3 1.0232 1.7867 -0.6568 C.3 1 <1> 0.0556 4 C4 -0.0310 0.6670 -0.5758 C.3 1 <1> 0.0988 5 C5 0.4337 -0.6720 -0.0550 C.2 1 <1> -0.0381 6 C6 1.1335 -1.2129 0.9516 C.2 1 <1> 0.0276 7 C7 1.8844 -0.8499 2.1742 C.2 1 <1> -0.0479 8 C8 2.0183 0.1600 3.0448 C.2 1 <1> -0.0780 9 C9 1.2876 1.4609 3.2776 C.3 1 <1> -0.0133 10 C10 2.0024 2.5735 2.5488 C.2 1 <1> -0.0705 11 C11 1.7750 3.1640 1.3676 C.2 1 <1> -0.0567 12 C12 3.1974 3.1238 3.2898 C.3 1 <1> -0.0434 13 C13 1.1670 -2.6828 0.7821 C.2 1 <1> 0.1380 14 O14 0.8625 -3.1843 -0.2989 O.2 1 <1> -0.3414 15 O15 -1.1028 1.1217 0.2545 O.3 1 <1> -0.2944 16 C16 -2.3110 0.5381 0.1061 C.2 1 <1> 0.2576 17 O17 -2.4776 -0.3086 -0.7563 O.2 1 <1> -0.2962 18 C18 -3.4562 0.9332 1.0075 C.3 1 <1> 0.0522 19 C19 -4.7082 0.1569 0.6093 C.3 1 <1> -0.0485 20 C20 -3.0977 0.6121 2.4557 C.3 1 <1> -0.0485 21 C21 -0.1474 1.7793 -1.6107 C.2 1 <1> 0.0456 22 C22 -1.0394 2.8772 -1.1756 C.2 1 <1> 0.2801 23 O23 -2.0923 3.1706 -1.7177 O.2 1 <1> -0.2973 24 C24 -0.3397 0.9467 -2.6428 C.2 1 <1> -0.0791 25 H25 0.1933 2.2562 0.9748 H 1 <1> 0.0633 26 H26 2.0388 1.5830 -0.9900 H 1 <1> 0.0421 27 H27 -0.4469 0.5192 -1.5702 H 1 <1> 0.0637 28 H28 0.0833 -1.4611 -0.7187 H 1 <1> 0.0620 29 H29 2.5418 -1.6701 2.4588 H 1 <1> 0.0638 30 H30 2.8404 0.0081 3.7426 H 1 <1> 0.0577 31 H31 0.2596 1.3859 2.8935 H 1 <1> 0.0352 32 H32 1.2703 1.6924 4.3528 H 1 <1> 0.0352 33 H33 2.4867 3.9509 1.1221 H 1 <1> 0.0596 34 H34 3.6536 3.9245 2.6892 H 1 <1> 0.0274 35 H35 2.8800 3.5388 4.2578 H 1 <1> 0.0274 36 H36 3.9397 2.3277 3.4483 H 1 <1> 0.0274 37 H37 1.4613 -3.3203 1.6145 H 1 <1> 0.1286 38 H38 -3.6436 2.0137 0.9214 H 1 <1> 0.0463 39 H39 -5.5370 0.4504 1.2703 H 1 <1> 0.0243 40 H40 -4.9796 0.3907 -0.4307 H 1 <1> 0.0243 41 H41 -4.5298 -0.9232 0.7166 H 1 <1> 0.0243 42 H42 -2.1949 1.1753 2.7345 H 1 <1> 0.0243 43 H43 -3.9230 0.9065 3.1206 H 1 <1> 0.0243 44 H44 -2.8958 -0.4639 2.5624 H 1 <1> 0.0243 45 H45 -1.2307 1.0431 -3.2614 H 1 <1> 0.0564 46 H46 0.3950 0.1736 -2.8630 H 1 <1> 0.0564 @BOND 1 1 2 1 2 2 25 1 3 2 3 1 4 3 26 1 5 3 4 1 6 4 27 1 7 4 5 1 8 5 6 2 9 6 7 1 10 7 8 2 11 8 9 1 12 9 10 1 13 10 11 2 14 11 2 1 15 10 12 1 16 6 13 1 17 13 14 2 18 4 15 1 19 15 16 1 20 16 17 2 21 16 18 1 22 18 19 1 23 18 20 1 24 3 21 1 25 21 22 1 26 22 1 1 27 22 23 2 28 21 24 2 29 5 28 1 30 7 29 1 31 8 30 1 32 9 31 1 33 9 32 1 34 11 33 1 35 12 34 1 36 12 35 1 37 12 36 1 38 13 37 1 39 18 38 1 40 19 39 1 41 19 40 1 42 19 41 1 43 20 42 1 44 20 43 1 45 20 44 1 46 24 45 1 47 24 46 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 21 22 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:58 2004 @MOLECULE 21 22 1 49 50 1 0 0 SMALL GASTEIGER @ATOM 1 C1 4.1484 1.1055 0.7800 C.3 1 <1> -0.0409 2 C2 4.8316 -0.1235 -0.2449 C.ar 1 <1> -0.0352 3 C3 4.0063 -0.8522 -1.1097 C.ar 1 <1> 0.0384 4 C4 4.5561 -1.8410 -1.9343 C.ar 1 <1> -0.0433 5 C5 5.9311 -2.1012 -1.8941 C.ar 1 <1> -0.0581 6 C6 6.7564 -1.3725 -1.0293 C.ar 1 <1> -0.0683 7 C7 6.2067 -0.3837 -0.2047 C.ar 1 <1> -0.0663 8 C8 6.6143 -3.3302 -2.9190 C.3 1 <1> -0.0429 9 N9 2.6166 -0.5892 -1.1503 N.pl3 1 <1> -0.3076 10 C10 1.6709 -1.2616 -0.2479 C.3 1 <1> 0.0636 11 C11 0.6980 -0.2624 0.4055 C.3 1 <1> -0.0122 12 N12 0.0524 0.5912 -0.6021 N.4 1 <1> 0.2380 13 C13 1.0494 1.3252 -1.3947 C.3 1 <1> -0.0122 14 C14 2.0341 0.3723 -2.0975 C.3 1 <1> 0.0636 15 C15 -0.8414 1.5471 0.0676 C.3 1 <1> -0.0299 16 C16 -2.0475 0.8026 0.6385 C.3 1 <1> 0.0071 17 C17 -3.2401 1.7542 0.7231 C.3 1 <1> 0.0309 18 N18 -4.3888 1.0491 1.3096 N.am 1 <1> -0.2992 19 C19 -5.5546 1.6748 1.4451 C.2 1 <1> 0.1902 20 O20 -5.6775 2.8365 1.0601 O.2 1 <1> -0.3389 21 C21 -6.7274 0.9590 2.0715 C.3 1 <1> 0.0135 22 H22 4.9516 1.5594 1.3791 H 1 <1> 0.0271 23 H23 3.6751 1.8857 0.1658 H 1 <1> 0.0271 24 H24 3.4053 0.6589 1.4570 H 1 <1> 0.0271 25 H25 3.9171 -2.4052 -2.6040 H 1 <1> 0.0589 26 H26 7.8211 -1.5739 -0.9982 H 1 <1> 0.0567 27 H27 6.8457 0.1805 0.4649 H 1 <1> 0.0568 28 H28 5.8111 -3.7841 -3.5181 H 1 <1> 0.0270 29 H29 7.3574 -2.8836 -3.5960 H 1 <1> 0.0270 30 H30 7.0876 -4.1104 -2.3048 H 1 <1> 0.0270 31 H31 1.0820 -1.9940 -0.8195 H 1 <1> 0.0561 32 H32 2.2306 -1.7713 0.5501 H 1 <1> 0.0561 33 H33 -0.0846 -0.8153 0.9456 H 1 <1> 0.0834 34 H34 1.2517 0.3822 1.1039 H 1 <1> 0.0834 35 H35 -0.5009 0.0159 -1.2176 H 1 <1> 0.2035 36 H36 0.5350 1.9195 -2.1642 H 1 <1> 0.0834 37 H37 1.6241 1.9879 -0.7310 H 1 <1> 0.0834 38 H38 1.5026 -0.1893 -2.8798 H 1 <1> 0.0561 39 H39 2.8510 0.9573 -2.5452 H 1 <1> 0.0561 40 H40 -0.3071 2.0435 0.8910 H 1 <1> 0.0815 41 H41 -1.1953 2.2965 -0.6556 H 1 <1> 0.0815 42 H42 -2.3104 -0.0402 -0.0176 H 1 <1> 0.0336 43 H43 -1.8143 0.4334 1.6481 H 1 <1> 0.0336 44 H44 -2.9868 2.6140 1.3607 H 1 <1> 0.0516 45 H45 -3.5123 2.1017 -0.2844 H 1 <1> 0.0516 46 H46 -4.2937 0.0990 1.6067 H 1 <1> 0.1787 47 H47 -7.5918 1.6389 2.0933 H 1 <1> 0.0338 48 H48 -6.9856 0.0704 1.4769 H 1 <1> 0.0338 49 H49 -6.4792 0.6621 3.1012 H 1 <1> 0.0338 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 5 8 1 9 3 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 9 1 16 12 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 2 22 19 21 1 23 1 22 1 24 1 23 1 25 1 24 1 26 4 25 1 27 6 26 1 28 7 27 1 29 8 28 1 30 8 29 1 31 8 30 1 32 10 31 1 33 10 32 1 34 11 33 1 35 11 34 1 36 12 35 1 37 13 36 1 38 13 37 1 39 14 38 1 40 14 39 1 41 15 40 1 42 15 41 1 43 16 42 1 44 16 43 1 45 17 44 1 46 17 45 1 47 18 46 1 48 21 47 1 49 21 48 1 50 21 49 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 63 66 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:58 2004 @MOLECULE 63 66 1 88 91 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -4.8591 -1.1254 0.6719 N.4 1 <1> 0.2399 2 C2 -4.5326 0.0108 -0.2018 C.3 1 <1> 0.0337 3 C3 -3.2927 -0.3196 -1.0533 C.3 1 <1> 0.1039 4 O4 -2.1135 -0.4285 -0.2517 O.3 1 <1> -0.3401 5 C5 -1.8126 0.8071 0.4022 C.3 1 <1> 0.1886 6 C6 -2.9341 1.2278 1.3702 C.3 1 <1> 0.1370 7 C7 -4.2922 1.2740 0.6457 C.3 1 <1> 0.1304 8 O8 -4.3316 2.4235 -0.2041 O.3 1 <1> -0.3834 9 O9 -3.0060 0.2859 2.4438 O.3 1 <1> -0.3840 10 O10 -0.5748 0.6953 1.1095 O.3 1 <1> -0.3401 11 C11 0.3620 1.6999 0.7120 C.3 1 <1> 0.1184 12 C12 1.6226 1.0206 0.1454 C.3 1 <1> 0.1134 13 O13 2.6467 1.9720 -0.1559 O.3 1 <1> -0.3405 14 C14 3.0777 2.6629 1.0196 C.3 1 <1> 0.1884 15 C15 1.9335 3.4736 1.6562 C.3 1 <1> 0.1341 16 C16 0.7135 2.5745 1.9298 C.3 1 <1> 0.1144 17 O17 -0.4103 3.3957 2.2577 O.3 1 <1> -0.3864 18 O18 2.3871 4.0382 2.8893 O.3 1 <1> -0.3841 19 O19 3.5647 1.7123 1.9705 O.3 1 <1> -0.3401 20 C20 4.8672 2.0548 2.4513 C.3 1 <1> 0.1184 21 C21 5.8758 0.9567 2.0661 C.3 1 <1> 0.1134 22 O22 7.1744 1.2178 2.6050 O.3 1 <1> -0.3407 23 C23 7.1511 1.2342 4.0347 C.3 1 <1> 0.1854 24 C24 6.2445 2.3544 4.5775 C.3 1 <1> 0.1339 25 C25 4.8296 2.2505 3.9784 C.3 1 <1> 0.1144 26 O26 4.1033 3.4446 4.2806 O.3 1 <1> -0.3864 27 O27 6.1615 2.2437 6.0008 O.3 1 <1> -0.3841 28 O28 8.4809 1.4285 4.5234 O.3 1 <1> -0.3649 29 C29 5.9579 0.8354 0.5452 C.3 1 <1> 0.0730 30 O30 4.6690 0.5021 0.0233 O.3 1 <1> -0.3924 31 C31 1.2659 0.2246 -1.1092 C.3 1 <1> 0.0730 32 O32 0.2934 -0.7712 -0.7814 O.3 1 <1> -0.3924 33 C33 -3.0969 0.7502 -2.1237 C.3 1 <1> -0.0332 34 C34 -6.1466 -1.7045 0.2621 C.3 1 <1> 0.0261 35 C35 -6.6921 -2.6098 1.3821 C.3 1 <1> 0.1297 36 C36 -7.8636 -3.4665 0.8673 C.3 1 <1> 0.1163 37 C37 -7.4078 -4.3498 -0.3090 C.3 1 <1> 0.1070 38 C38 -6.5540 -3.6116 -1.3120 C.2 1 <1> -0.0124 39 C39 -5.9879 -2.4244 -1.0557 C.2 1 <1> -0.0300 40 C40 -6.3276 -4.2402 -2.6662 C.3 1 <1> 0.0679 41 O41 -5.1912 -5.1062 -2.6057 O.3 1 <1> -0.3906 42 O42 -6.6710 -5.4640 0.2015 O.3 1 <1> -0.3848 43 O43 -8.9179 -2.6060 0.4280 O.3 1 <1> -0.3861 44 O44 -5.6468 -3.4705 1.8418 O.3 1 <1> -0.3832 45 H45 -5.3981 0.1541 -0.8453 H 1 <1> 0.0903 46 H46 -3.4553 -1.2453 -1.6014 H 1 <1> 0.0652 47 H47 -1.6491 1.5880 -0.3376 H 1 <1> 0.0938 48 H48 -2.7090 2.2138 1.7713 H 1 <1> 0.0672 49 H49 -5.0871 1.3659 1.3829 H 1 <1> 0.0679 50 H50 -0.0852 2.3238 -0.0591 H 1 <1> 0.0651 51 H51 1.9971 0.2844 0.8536 H 1 <1> 0.0647 52 H52 3.8911 3.3370 0.7595 H 1 <1> 0.0938 53 H53 1.6430 4.2743 0.9794 H 1 <1> 0.0671 54 H54 0.9277 1.9315 2.7810 H 1 <1> 0.0648 55 H55 5.1318 2.9904 1.9631 H 1 <1> 0.0651 56 H56 5.5192 -0.0117 2.4109 H 1 <1> 0.0647 57 H57 6.7884 0.2744 4.3968 H 1 <1> 0.0935 58 H58 6.6734 3.3196 4.3163 H 1 <1> 0.0671 59 H59 4.3103 1.4095 4.4333 H 1 <1> 0.0648 60 H60 -6.7972 -0.8417 0.1352 H 1 <1> 0.0924 61 H61 -7.0379 -1.9897 2.2066 H 1 <1> 0.0681 62 H62 -8.2296 -4.0953 1.6763 H 1 <1> 0.0651 63 H63 -8.2848 -4.7491 -0.8143 H 1 <1> 0.0668 64 H64 -4.1444 -1.8320 0.5952 H 1 <1> 0.2025 65 H65 -4.9316 -0.8122 1.6272 H 1 <1> 0.2025 66 H66 -4.1831 3.2013 0.3207 H 1 <1> 0.2102 67 H67 -2.1671 0.2595 2.8888 H 1 <1> 0.2101 68 H68 -0.1911 3.9342 3.0090 H 1 <1> 0.2100 69 H69 3.1395 4.5922 2.7176 H 1 <1> 0.2101 70 H70 4.0814 3.5632 5.2229 H 1 <1> 0.2100 71 H71 7.0355 2.3081 6.3675 H 1 <1> 0.2101 72 H72 8.4629 1.4390 5.4732 H 1 <1> 0.2126 73 H73 6.2807 1.7933 0.1115 H 1 <1> 0.0584 74 H74 6.6687 0.0416 0.2721 H 1 <1> 0.0584 75 H75 4.7277 0.4284 -0.9220 H 1 <1> 0.2095 76 H76 0.8440 0.8973 -1.8704 H 1 <1> 0.0584 77 H77 2.1646 -0.2718 -1.5041 H 1 <1> 0.0584 78 H78 0.0766 -1.2618 -1.5655 H 1 <1> 0.2095 79 H79 -2.2086 0.4996 -2.7222 H 1 <1> 0.0257 80 H80 -3.9757 0.7851 -2.7844 H 1 <1> 0.0257 81 H81 -2.9446 1.7312 -1.6501 H 1 <1> 0.0257 82 H82 -5.3857 -1.9573 -1.8336 H 1 <1> 0.0630 83 H83 -7.2097 -4.8301 -2.9558 H 1 <1> 0.0605 84 H84 -6.1384 -3.4564 -3.4144 H 1 <1> 0.0605 85 H85 -5.0549 -5.4978 -3.4604 H 1 <1> 0.2098 86 H86 -6.3903 -6.0082 -0.5249 H 1 <1> 0.2103 87 H87 -9.1969 -2.0625 1.1555 H 1 <1> 0.2100 88 H88 -4.9257 -2.9394 2.1587 H 1 <1> 0.2102 @BOND 1 1 2 1 2 2 45 1 3 2 3 1 4 3 46 1 5 3 4 1 6 4 5 1 7 5 47 1 8 5 6 1 9 6 48 1 10 6 7 1 11 7 49 1 12 7 2 1 13 7 8 1 14 6 9 1 15 5 10 1 16 10 11 1 17 11 50 1 18 11 12 1 19 12 51 1 20 12 13 1 21 13 14 1 22 14 52 1 23 14 15 1 24 15 53 1 25 15 16 1 26 16 54 1 27 16 11 1 28 16 17 1 29 15 18 1 30 14 19 1 31 19 20 1 32 20 55 1 33 20 21 1 34 21 56 1 35 21 22 1 36 22 23 1 37 23 57 1 38 23 24 1 39 24 58 1 40 24 25 1 41 25 59 1 42 25 20 1 43 25 26 1 44 24 27 1 45 23 28 1 46 21 29 1 47 29 30 1 48 12 31 1 49 31 32 1 50 3 33 1 51 1 34 1 52 34 60 1 53 34 35 1 54 35 61 1 55 35 36 1 56 36 62 1 57 36 37 1 58 37 63 1 59 37 38 1 60 38 39 2 61 39 34 1 62 38 40 1 63 40 41 1 64 37 42 1 65 36 43 1 66 35 44 1 67 1 64 1 68 1 65 1 69 8 66 1 70 9 67 1 71 17 68 1 72 18 69 1 73 26 70 1 74 27 71 1 75 28 72 1 76 29 73 1 77 29 74 1 78 30 75 1 79 31 76 1 80 31 77 1 81 32 78 1 82 33 79 1 83 33 80 1 84 33 81 1 85 39 82 1 86 40 83 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16 C16 -2.5846 -1.0591 0.7310 C.2 1 <1> -0.0124 17 C17 -1.4048 -0.5161 0.4015 C.2 1 <1> -0.0300 18 C18 -2.7623 -1.6022 2.1287 C.3 1 <1> 0.0679 19 O19 -2.3598 -2.9740 2.1618 O.3 1 <1> -0.3906 20 O20 -4.9476 -0.7877 0.4508 O.3 1 <1> -0.3848 21 O21 -4.5071 -0.6581 -2.4828 O.3 1 <1> -0.3861 22 O22 -2.0189 0.4803 -3.1720 O.3 1 <1> -0.3832 23 H23 0.6818 0.9749 0.1255 H 1 <1> 0.0903 24 H24 2.3256 0.9341 -2.4551 H 1 <1> 0.0652 25 H25 4.7937 1.8786 -0.0197 H 1 <1> 0.0935 26 H26 3.1740 0.7966 1.4593 H 1 <1> 0.0672 27 H27 2.6118 -1.2105 -0.7547 H 1 <1> 0.0679 28 H28 0.3275 -0.1546 -2.3823 H 1 <1> 0.2025 29 H29 0.3620 -1.3182 -1.2120 H 1 <1> 0.2025 30 H30 2.2794 -1.8110 1.4462 H 1 <1> 0.2102 31 H31 5.2610 -0.1770 1.2174 H 1 <1> 0.2101 32 H32 5.2240 0.0072 -1.2970 H 1 <1> 0.2126 33 H33 1.4003 3.1407 -2.8159 H 1 <1> 0.0257 34 H34 0.1295 1.8821 -2.7221 H 1 <1> 0.0257 35 H35 0.4166 2.9853 -1.3273 H 1 <1> 0.0257 36 H36 -1.1532 1.1522 -0.8700 H 1 <1> 0.0924 37 H37 -1.9508 -1.4060 -2.3348 H 1 <1> 0.0681 38 H38 -3.7867 0.7883 -1.2000 H 1 <1> 0.0651 39 H39 -3.8401 -2.1969 -0.5636 H 1 <1> 0.0668 40 H40 -0.6182 -0.4867 1.1540 H 1 <1> 0.0630 41 H41 -2.1392 -1.0313 2.8327 H 1 <1> 0.0605 42 H42 -3.8198 -1.5343 2.4236 H 1 <1> 0.0605 43 H43 -2.4742 -3.3087 3.0435 H 1 <1> 0.2098 44 H44 -5.0493 -1.3410 1.2163 H 1 <1> 0.2103 45 H45 -4.3967 -0.1001 -3.2436 H 1 <1> 0.2100 46 H46 -1.1348 0.4097 -3.5125 H 1 <1> 0.2102 @BOND 1 1 2 1 2 2 23 1 3 2 3 1 4 3 24 1 5 3 4 1 6 4 5 1 7 5 25 1 8 5 6 1 9 6 26 1 10 6 7 1 11 7 27 1 12 7 2 1 13 7 8 1 14 6 9 1 15 5 10 1 16 3 11 1 17 1 12 1 18 12 13 1 19 13 14 1 20 14 15 1 21 15 16 1 22 16 17 2 23 17 12 1 24 16 18 1 25 18 19 1 26 15 20 1 27 14 21 1 28 13 22 1 29 1 28 1 30 1 29 1 31 8 30 1 32 9 31 1 33 10 32 1 34 11 33 1 35 11 34 1 36 11 35 1 37 12 36 1 38 13 37 1 39 14 38 1 40 15 39 1 41 17 40 1 42 18 41 1 43 18 42 1 44 19 43 1 45 20 44 1 46 21 45 1 47 22 46 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 16 16 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:58 2004 @MOLECULE 16 16 1 38 38 1 0 0 SMALL GASTEIGER @ATOM 1 O1 4.9423 1.6403 1.6974 O.3 1 <1> -0.2969 2 C2 5.2705 0.3734 1.1209 C.3 1 <1> 0.0842 3 C3 4.0990 0.0046 0.2425 C.2 1 <1> -0.0355 4 C4 3.2013 0.9953 0.3339 C.2 1 <1> 0.0709 5 C5 3.7293 2.0298 1.2511 C.2 1 <1> 0.2825 6 O6 3.1609 3.0659 1.5543 O.2 1 <1> -0.2972 7 C7 1.8719 1.0474 -0.3803 C.3 1 <1> 0.0938 8 O8 1.5424 2.4073 -0.6756 O.3 1 <1> -0.3854 9 C9 0.7895 0.4436 0.5134 C.3 1 <1> -0.0210 10 C10 -0.4593 0.1597 -0.3200 C.3 1 <1> -0.0503 11 C11 -1.4481 -0.6604 0.5072 C.3 1 <1> -0.0530 12 C12 -2.6783 -0.9811 -0.3404 C.3 1 <1> -0.0531 13 C13 -3.6859 -1.7642 0.5001 C.3 1 <1> -0.0533 14 C14 -4.8972 -2.1223 -0.3597 C.3 1 <1> -0.0559 15 C15 -5.9225 -2.8667 0.4907 C.3 1 <1> -0.0653 16 C16 6.5342 0.4997 0.2750 C.3 1 <1> -0.0359 17 H17 5.4340 -0.3851 1.9006 H 1 <1> 0.0624 18 H18 4.0015 -0.9003 -0.3555 H 1 <1> 0.0625 19 H19 1.9256 0.4653 -1.3121 H 1 <1> 0.0663 20 H20 0.7055 2.4323 -1.1245 H 1 <1> 0.2104 21 H21 1.1490 -0.5003 0.9489 H 1 <1> 0.0295 22 H22 0.5296 1.1512 1.3145 H 1 <1> 0.0295 23 H23 -0.9375 1.1069 -0.6100 H 1 <1> 0.0266 24 H24 -0.1859 -0.4130 -1.2185 H 1 <1> 0.0266 25 H25 -0.9780 -1.6033 0.8234 H 1 <1> 0.0265 26 H26 -1.7640 -0.0845 1.3895 H 1 <1> 0.0265 27 H27 -3.1492 -0.0478 -0.6825 H 1 <1> 0.0265 28 H28 -2.3855 -1.5928 -1.2064 H 1 <1> 0.0265 29 H29 -3.2236 -2.6921 0.8679 H 1 <1> 0.0265 30 H30 -4.0209 -1.1500 1.3489 H 1 <1> 0.0265 31 H31 -5.3596 -1.2051 -0.7531 H 1 <1> 0.0263 32 H32 -4.5856 -2.7716 -1.1911 H 1 <1> 0.0263 33 H33 -6.7905 -3.1205 -0.1354 H 1 <1> 0.0230 34 H34 -5.4811 -3.7943 0.8840 H 1 <1> 0.0230 35 H35 -6.2551 -2.2278 1.3220 H 1 <1> 0.0230 36 H36 6.7730 -0.4816 -0.1608 H 1 <1> 0.0256 37 H37 6.3707 1.2224 -0.5380 H 1 <1> 0.0256 38 H38 7.3754 0.8266 0.9038 H 1 <1> 0.0256 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 4 5 1 5 5 1 1 6 5 6 2 7 4 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 11 26 1 27 12 27 1 28 12 28 1 29 13 29 1 30 13 30 1 31 14 31 1 32 14 32 1 33 15 33 1 34 15 34 1 35 15 35 1 36 16 36 1 37 16 37 1 38 16 38 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 13 12 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:58 2004 @MOLECULE 13 12 1 14 14 1 0 0 SMALL GASTEIGER @ATOM 1 O1 -2.3406 0.2553 0.2448 O.3 1 <1> -0.3700 2 C2 -0.9803 0.1382 0.1321 C.ar 1 <1> 0.0986 3 C3 -0.4290 -0.7935 -0.7556 C.ar 1 <1> 0.0986 4 C4 0.9611 -0.9131 -0.8707 C.ar 1 <1> -0.0194 5 C5 1.8000 -0.1010 -0.0983 C.ar 1 <1> -0.0458 6 C6 1.2487 0.8308 0.7894 C.ar 1 <1> -0.0458 7 C7 -0.1414 0.9504 0.9046 C.ar 1 <1> -0.0194 8 O8 -1.2499 -1.5883 -1.5115 O.3 1 <1> -0.3700 9 H9 -2.5411 0.9277 0.8853 H 1 <1> 0.1956 10 H10 1.3879 -1.6346 -1.5580 H 1 <1> 0.0716 11 H11 2.8763 -0.1936 -0.1875 H 1 <1> 0.0693 12 H12 1.8982 1.4597 1.3875 H 1 <1> 0.0693 13 H13 -0.5682 1.6719 1.5919 H 1 <1> 0.0716 14 H14 -2.1544 -1.3782 -1.3107 H 1 <1> 0.1956 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 3 8 1 9 1 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 7 13 1 14 8 14 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 25 26 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:58 2004 @MOLECULE 25 26 1 51 52 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.2935 -0.2582 -0.5862 N.4 1 <1> 0.2298 2 C2 1.0067 0.2509 -0.1265 C.3 1 <1> -0.0120 3 C3 2.1289 -0.4823 -0.8598 C.3 1 <1> 0.0844 4 O4 3.3939 -0.0202 -0.3792 O.3 1 <1> -0.3444 5 C5 4.5268 -0.5761 -0.9126 C.ar 1 <1> 0.1363 6 C6 5.7873 -0.1517 -0.4757 C.ar 1 <1> 0.1110 7 C7 6.9449 -0.7198 -1.0208 C.ar 1 <1> -0.0124 8 C8 6.8420 -1.7122 -2.0029 C.ar 1 <1> -0.0371 9 C9 5.5815 -2.1366 -2.4398 C.ar 1 <1> -0.0124 10 C10 4.4238 -1.5685 -1.8947 C.ar 1 <1> 0.1110 11 O11 3.1903 -1.9838 -2.3223 O.3 1 <1> -0.3547 12 C12 3.1345 -3.0216 -3.3044 C.3 1 <1> 0.0332 13 O13 5.8880 0.8195 0.4854 O.3 1 <1> -0.3547 14 C14 7.1964 1.2426 0.8777 C.3 1 <1> 0.0332 15 C15 -1.3736 0.4781 0.0863 C.3 1 <1> -0.0121 16 C16 -2.7243 -0.0857 -0.3525 C.3 1 <1> 0.0836 17 O17 -3.7758 0.6586 0.2682 O.3 1 <1> -0.3493 18 C18 -5.0680 0.2827 0.0117 C.ar 1 <1> 0.1024 19 C19 -6.1305 1.0006 0.5735 C.ar 1 <1> 0.1018 20 C20 -7.4510 0.6164 0.3113 C.ar 1 <1> -0.0191 21 C21 -7.7090 -0.4857 -0.5126 C.ar 1 <1> -0.0458 22 C22 -6.6465 -1.2036 -1.0743 C.ar 1 <1> -0.0458 23 C23 -5.3260 -0.8194 -0.8122 C.ar 1 <1> -0.0191 24 O24 -5.8781 2.0791 1.3797 O.3 1 <1> -0.3577 25 C25 -6.9943 2.7625 1.9558 C.3 1 <1> 0.0324 26 H26 -0.3796 -0.1264 -1.5818 H 1 <1> 0.2015 27 H27 -0.3764 -1.2371 -0.3607 H 1 <1> 0.2015 28 H28 1.0836 1.3267 -0.3426 H 1 <1> 0.0834 29 H29 1.1145 0.0768 0.9542 H 1 <1> 0.0834 30 H30 2.0512 -1.5638 -0.6746 H 1 <1> 0.0582 31 H31 2.0630 -0.2809 -1.9392 H 1 <1> 0.0582 32 H32 7.9209 -0.3913 -0.6824 H 1 <1> 0.0752 33 H33 7.7384 -2.1520 -2.4250 H 1 <1> 0.0730 34 H34 5.5018 -2.9051 -3.2002 H 1 <1> 0.0752 35 H35 2.0815 -3.2372 -3.5382 H 1 <1> 0.0493 36 H36 3.6460 -2.6971 -4.2225 H 1 <1> 0.0493 37 H37 3.6086 -3.9339 -2.9134 H 1 <1> 0.0493 38 H38 7.1047 2.0200 1.6506 H 1 <1> 0.0493 39 H39 7.7578 0.3915 1.2906 H 1 <1> 0.0493 40 H40 7.7311 1.6599 0.0117 H 1 <1> 0.0493 41 H41 -1.2785 0.3666 1.1765 H 1 <1> 0.0834 42 H42 -1.3262 1.5424 -0.1874 H 1 <1> 0.0834 43 H43 -2.8261 -0.0028 -1.4446 H 1 <1> 0.0581 44 H44 -2.8057 -1.1393 -0.0472 H 1 <1> 0.0581 45 H45 -8.2737 1.1723 0.7462 H 1 <1> 0.0716 46 H46 -8.7314 -0.7831 -0.7156 H 1 <1> 0.0693 47 H47 -6.8462 -2.0570 -1.7122 H 1 <1> 0.0693 48 H48 -4.5033 -1.3753 -1.2472 H 1 <1> 0.0716 49 H49 -6.6251 3.5967 2.5705 H 1 <1> 0.0492 50 H50 -7.6406 3.1623 1.1605 H 1 <1> 0.0492 51 H51 -7.5673 2.0737 2.5939 H 1 <1> 0.0492 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 5 ar 11 10 11 1 12 11 12 1 13 6 13 1 14 13 14 1 15 1 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 ar 20 19 20 ar 21 20 21 ar 22 21 22 ar 23 22 23 ar 24 23 18 ar 25 19 24 1 26 24 25 1 27 1 26 1 28 1 27 1 29 2 28 1 30 2 29 1 31 3 30 1 32 3 31 1 33 7 32 1 34 8 33 1 35 9 34 1 36 12 35 1 37 12 36 1 38 12 37 1 39 14 38 1 40 14 39 1 41 14 40 1 42 15 41 1 43 15 42 1 44 16 43 1 45 16 44 1 46 20 45 1 47 21 46 1 48 22 47 1 49 23 48 1 50 25 49 1 51 25 50 1 52 25 51 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 19 19 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:58 2004 @MOLECULE 19 19 1 41 41 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -3.9697 -0.6932 1.0543 N.4 1 <1> 0.2326 2 C2 -4.9616 -1.4615 1.8204 C.3 1 <1> -0.0203 3 C3 -6.3410 -1.2783 1.1941 C.3 1 <1> -0.0193 4 C4 -4.5859 -2.9404 1.7996 C.3 1 <1> -0.0193 5 C5 -4.9874 -0.9635 3.2626 C.3 1 <1> -0.0193 6 C6 -2.6162 -1.1012 1.4574 C.3 1 <1> -0.0045 7 C7 -1.5855 -0.3323 0.6320 C.3 1 <1> 0.1169 8 O8 -1.7182 1.0682 0.8885 O.3 1 <1> -0.3844 9 C9 -0.1797 -0.7899 1.0184 C.3 1 <1> 0.0861 10 O10 0.7862 -0.0404 0.2767 O.3 1 <1> -0.3017 11 C11 2.0915 -0.3322 0.4596 C.2 1 <1> 0.2828 12 O12 2.4149 -1.2339 1.2152 O.2 1 <1> -0.2976 13 C13 3.1303 0.4416 -0.2563 C.ar 1 <1> 0.0719 14 C14 4.4819 0.1131 -0.0974 C.ar 1 <1> -0.0073 15 C15 5.4645 0.8451 -0.7746 C.ar 1 <1> 0.0697 16 C16 5.0955 1.9056 -1.6108 C.ar 1 <1> -0.0248 17 C17 3.7439 2.2341 -1.7697 C.ar 1 <1> -0.0480 18 C18 2.7613 1.5021 -1.0925 C.ar 1 <1> -0.0335 19 O19 6.7871 0.5237 -0.6191 O.3 1 <1> -0.3734 20 H20 -4.0848 -0.8729 0.0692 H 1 <1> 0.2020 21 H21 -4.0825 0.2912 1.2396 H 1 <1> 0.2020 22 H22 -7.0767 -1.8560 1.7729 H 1 <1> 0.0287 23 H23 -6.6240 -0.2156 1.2144 H 1 <1> 0.0287 24 H24 -6.3337 -1.6447 0.1570 H 1 <1> 0.0287 25 H25 -5.3326 -3.5077 2.3746 H 1 <1> 0.0287 26 H26 -4.5751 -3.3102 0.7637 H 1 <1> 0.0287 27 H27 -3.5966 -3.0826 2.2589 H 1 <1> 0.0287 28 H28 -5.7316 -1.5432 3.8284 H 1 <1> 0.0287 29 H29 -3.9989 -1.1017 3.7249 H 1 <1> 0.0287 30 H30 -5.2676 0.0999 3.2873 H 1 <1> 0.0287 31 H31 -2.4600 -0.8748 2.5224 H 1 <1> 0.0840 32 H32 -2.4828 -2.1785 1.2795 H 1 <1> 0.0840 33 H33 -1.7400 -0.5322 -0.4385 H 1 <1> 0.0668 34 H34 -1.0748 1.5395 0.3724 H 1 <1> 0.2101 35 H35 -0.0141 -0.6197 2.0924 H 1 <1> 0.0572 36 H36 -0.0576 -1.8578 0.7847 H 1 <1> 0.0572 37 H37 4.7676 -0.7081 0.5500 H 1 <1> 0.0710 38 H38 5.8563 2.4724 -2.1352 H 1 <1> 0.0697 39 H39 3.4582 3.0553 -2.4171 H 1 <1> 0.0676 40 H40 1.7148 1.7564 -1.2156 H 1 <1> 0.0687 41 H41 6.8584 -0.2129 -0.0234 H 1 <1> 0.1949 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 1 6 1 6 6 7 1 7 7 8 1 8 7 9 1 9 9 10 1 10 10 11 1 11 11 12 2 12 11 13 1 13 13 14 ar 14 14 15 ar 15 15 16 ar 16 16 17 ar 17 17 18 ar 18 18 13 ar 19 15 19 1 20 1 20 1 21 1 21 1 22 3 22 1 23 3 23 1 24 3 24 1 25 4 25 1 26 4 26 1 27 4 27 1 28 5 28 1 29 5 29 1 30 5 30 1 31 6 31 1 32 6 32 1 33 7 33 1 34 8 34 1 35 9 35 1 36 9 36 1 37 14 37 1 38 16 38 1 39 17 39 1 40 18 40 1 41 19 41 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 22 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:58 2004 @MOLECULE 22 22 1 50 50 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -6.4957 0.8451 1.6741 N.4 1 <1> 0.2306 2 C2 -7.6001 -0.1167 1.5468 C.3 1 <1> -0.0283 3 C3 -8.7642 0.3258 2.4288 C.3 1 <1> -0.0219 4 C4 -8.0578 -0.1760 0.0923 C.3 1 <1> -0.0219 5 C5 -5.3252 0.3475 0.9371 C.3 1 <1> -0.0049 6 C6 -4.0785 1.1073 1.3883 C.3 1 <1> 0.1154 7 O7 -3.8552 0.8724 2.7811 O.3 1 <1> -0.3845 8 C8 -2.8696 0.6221 0.5897 C.3 1 <1> 0.0738 9 O9 -1.6958 1.3029 1.0411 O.3 1 <1> -0.3571 10 C10 -0.5033 0.9958 0.4407 C.ar 1 <1> 0.0687 11 C11 0.6740 1.6280 0.8583 C.ar 1 <1> -0.0279 12 C12 1.8926 1.3142 0.2448 C.ar 1 <1> -0.0494 13 C13 1.9340 0.3683 -0.7865 C.ar 1 <1> -0.0393 14 C14 0.7568 -0.2639 -1.2042 C.ar 1 <1> -0.0494 15 C15 -0.4619 0.0499 -0.5906 C.ar 1 <1> -0.0279 16 C16 3.2484 0.0299 -1.4483 C.3 1 <1> -0.0113 17 C17 3.8866 -1.1607 -0.7341 C.3 1 <1> 0.0509 18 C18 5.2205 -1.4727 -1.3693 C.2 1 <1> 0.2548 19 O19 5.6375 -0.7808 -2.2835 O.2 1 <1> -0.2965 20 O20 5.9516 -2.5172 -0.9255 O.3 1 <1> -0.3033 21 C21 7.2251 -2.7513 -1.5323 C.3 1 <1> 0.0538 22 C22 7.8606 -3.9951 -0.9175 C.3 1 <1> -0.0424 23 H23 -6.7707 1.7345 1.2876 H 1 <1> 0.2017 24 H24 -6.2477 0.9542 2.6450 H 1 <1> 0.2017 25 H25 -7.2605 -1.1177 1.8511 H 1 <1> 0.0845 26 H26 -9.5857 -0.3987 2.3277 H 1 <1> 0.0284 27 H27 -8.4453 0.3612 3.4809 H 1 <1> 0.0284 28 H28 -9.1198 1.3170 2.1111 H 1 <1> 0.0284 29 H29 -8.8837 -0.8974 0.0059 H 1 <1> 0.0284 30 H30 -8.4120 0.8142 -0.2302 H 1 <1> 0.0284 31 H31 -7.2269 -0.5044 -0.5493 H 1 <1> 0.0284 32 H32 -5.1829 -0.7238 1.1423 H 1 <1> 0.0840 33 H33 -5.4683 0.5070 -0.1418 H 1 <1> 0.0840 34 H34 -4.2117 2.1841 1.2078 H 1 <1> 0.0667 35 H35 -3.0792 1.3475 3.0544 H 1 <1> 0.2101 36 H36 -2.7336 -0.4592 0.7389 H 1 <1> 0.0554 37 H37 -3.0174 0.8376 -0.4788 H 1 <1> 0.0554 38 H38 0.6420 2.3605 1.6567 H 1 <1> 0.0678 39 H39 2.8041 1.8036 0.5683 H 1 <1> 0.0659 40 H40 0.7889 -0.9963 -2.0027 H 1 <1> 0.0659 41 H41 -1.3734 -0.4395 -0.9140 H 1 <1> 0.0678 42 H42 3.0779 -0.2366 -2.5018 H 1 <1> 0.0329 43 H43 3.9305 0.8905 -1.3848 H 1 <1> 0.0329 44 H44 4.0457 -0.9178 0.3268 H 1 <1> 0.0436 45 H45 3.2349 -2.0423 -0.8234 H 1 <1> 0.0436 46 H46 7.0993 -2.9130 -2.6130 H 1 <1> 0.0544 47 H47 7.8861 -1.8899 -1.3564 H 1 <1> 0.0544 48 H48 8.8391 -4.1679 -1.3895 H 1 <1> 0.0250 49 H49 8.0052 -3.8474 0.1629 H 1 <1> 0.0250 50 H50 7.2184 -4.8706 -1.0937 H 1 <1> 0.0250 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 1 5 1 5 5 6 1 6 6 7 1 7 6 8 1 8 8 9 1 9 9 10 1 10 10 11 ar 11 11 12 ar 12 12 13 ar 13 13 14 ar 14 14 15 ar 15 15 10 ar 16 13 16 1 17 16 17 1 18 17 18 1 19 18 19 2 20 18 20 1 21 20 21 1 22 21 22 1 23 1 23 1 24 1 24 1 25 2 25 1 26 3 26 1 27 3 27 1 28 3 28 1 29 4 29 1 30 4 30 1 31 4 31 1 32 5 32 1 33 5 33 1 34 6 34 1 35 7 35 1 36 8 36 1 37 8 37 1 38 11 38 1 39 12 39 1 40 14 40 1 41 15 41 1 42 16 42 1 43 16 43 1 44 17 44 1 45 17 45 1 46 21 46 1 47 21 47 1 48 22 48 1 49 22 49 1 50 22 50 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 28 31 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:58 2004 @MOLECULE 28 31 1 59 62 1 0 0 SMALL GASTEIGER @ATOM 1 N1 5.1607 1.3665 0.9268 N.4 1 <1> 0.2385 2 C2 6.5166 1.1482 1.4512 C.3 1 <1> -0.0314 3 C3 7.3769 2.2038 0.7322 C.3 1 <1> -0.0077 4 C4 6.4071 3.3521 0.3965 C.3 1 <1> -0.0077 5 C5 5.0244 2.8266 0.8249 C.3 1 <1> -0.0314 6 C6 4.1478 0.8034 1.8312 C.3 1 <1> -0.0039 7 C7 2.8306 0.6880 1.1020 C.ar 1 <1> 0.0251 8 C8 2.7016 -0.1979 0.0256 C.ar 1 <1> 0.0733 9 C9 1.4803 -0.3050 -0.6504 C.ar 1 <1> 0.0251 10 C10 0.3880 0.4738 -0.2500 C.ar 1 <1> -0.0236 11 C11 0.5170 1.3597 0.8263 C.ar 1 <1> 0.0618 12 C12 1.7383 1.4668 1.5024 C.ar 1 <1> -0.0236 13 N13 -0.5870 2.1469 1.2310 N.am 1 <1> -0.2545 14 C14 -1.3973 1.7119 2.1918 C.2 1 <1> 0.2404 15 O15 -1.0651 0.7555 2.8903 O.2 1 <1> -0.3275 16 C16 -2.6986 2.3788 2.4207 C.ar 1 <1> 0.0444 17 C17 -3.3394 3.0431 1.3680 C.ar 1 <1> -0.0466 18 C18 -4.5703 3.6739 1.5845 C.ar 1 <1> -0.0598 19 C19 -5.1605 3.6403 2.8535 C.ar 1 <1> -0.0606 20 C20 -4.5197 2.9760 3.9062 C.ar 1 <1> -0.0598 21 C21 -3.2888 2.3452 3.6897 C.ar 1 <1> -0.0466 22 C22 1.3412 -1.2604 -1.8114 C.3 1 <1> -0.0039 23 N23 1.4770 -2.6420 -1.3279 N.4 1 <1> 0.2385 24 C24 1.7279 -3.5687 -2.4411 C.3 1 <1> -0.0314 25 C25 1.3203 -4.9468 -1.8878 C.3 1 <1> -0.0077 26 C26 0.2622 -4.6500 -0.8089 C.3 1 <1> -0.0077 27 C27 0.2256 -3.1132 -0.7173 C.3 1 <1> -0.0314 28 O28 3.7705 -0.9600 -0.3661 O.3 1 <1> -0.3777 29 H29 5.0541 0.9343 0.0225 H 1 <1> 0.2037 30 H30 6.5506 1.3082 2.5389 H 1 <1> 0.0814 31 H31 6.8763 0.1372 1.2094 H 1 <1> 0.0814 32 H32 8.1790 2.5699 1.3898 H 1 <1> 0.0319 33 H33 7.8082 1.7940 -0.1930 H 1 <1> 0.0319 34 H34 6.6591 4.2602 0.9638 H 1 <1> 0.0319 35 H35 6.4115 3.5701 -0.6816 H 1 <1> 0.0319 36 H36 4.7365 3.2422 1.8018 H 1 <1> 0.0814 37 H37 4.2631 3.0773 0.0716 H 1 <1> 0.0814 38 H38 4.4597 -0.1977 2.1635 H 1 <1> 0.0867 39 H39 4.0164 1.4634 2.7013 H 1 <1> 0.0867 40 H40 -0.5577 0.3909 -0.7734 H 1 <1> 0.0643 41 H41 1.8381 2.1527 2.3359 H 1 <1> 0.0643 42 H42 -0.7580 3.0303 0.7946 H 1 <1> 0.2014 43 H43 -2.8825 3.0690 0.3853 H 1 <1> 0.0633 44 H44 -5.0664 4.1884 0.7695 H 1 <1> 0.0624 45 H45 -6.1137 4.1286 3.0210 H 1 <1> 0.0623 46 H46 -4.9766 2.9501 4.8889 H 1 <1> 0.0624 47 H47 -2.7927 1.8307 4.5047 H 1 <1> 0.0633 48 H48 0.3512 -1.1414 -2.2758 H 1 <1> 0.0867 49 H49 2.1294 -1.0636 -2.5529 H 1 <1> 0.0867 50 H50 2.2219 -2.6894 -0.6505 H 1 <1> 0.2037 51 H51 1.1108 -3.3134 -3.3152 H 1 <1> 0.0814 52 H52 2.7916 -3.5720 -2.7211 H 1 <1> 0.0814 53 H53 0.8838 -5.5736 -2.6794 H 1 <1> 0.0319 54 H54 2.1830 -5.4589 -1.4368 H 1 <1> 0.0319 55 H55 -0.7242 -5.0348 -1.1069 H 1 <1> 0.0319 56 H56 0.5553 -5.0798 0.1603 H 1 <1> 0.0319 57 H57 -0.6340 -2.7113 -1.2737 H 1 <1> 0.0814 58 H58 0.1784 -2.7876 0.3323 H 1 <1> 0.0814 59 H59 4.5120 -0.7642 0.1946 H 1 <1> 0.1931 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 1 1 6 1 6 1 7 6 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 7 ar 14 11 13 1 15 13 14 1 16 14 15 2 17 14 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 16 ar 24 9 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 23 1 31 8 28 1 32 1 29 1 33 2 30 1 34 2 31 1 35 3 32 1 36 3 33 1 37 4 34 1 38 4 35 1 39 5 36 1 40 5 37 1 41 6 38 1 42 6 39 1 43 10 40 1 44 12 41 1 45 13 42 1 46 17 43 1 47 18 44 1 48 19 45 1 49 20 46 1 50 21 47 1 51 22 48 1 52 22 49 1 53 23 50 1 54 24 51 1 55 24 52 1 56 25 53 1 57 25 54 1 58 26 55 1 59 26 56 1 60 27 57 1 61 27 58 1 62 28 59 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 28 31 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:58 2004 @MOLECULE 28 31 1 59 62 1 0 0 SMALL GASTEIGER @ATOM 1 N1 5.1607 1.3665 0.9268 N.4 1 <1> 0.2385 2 C2 6.5166 1.1482 1.4512 C.3 1 <1> -0.0314 3 C3 7.3769 2.2038 0.7322 C.3 1 <1> -0.0077 4 C4 6.4071 3.3521 0.3965 C.3 1 <1> -0.0077 5 C5 5.0244 2.8266 0.8249 C.3 1 <1> -0.0314 6 C6 4.1478 0.8034 1.8312 C.3 1 <1> -0.0039 7 C7 2.8306 0.6880 1.1020 C.ar 1 <1> 0.0251 8 C8 2.7016 -0.1979 0.0256 C.ar 1 <1> 0.0733 9 C9 1.4803 -0.3050 -0.6504 C.ar 1 <1> 0.0251 10 C10 0.3880 0.4738 -0.2500 C.ar 1 <1> -0.0236 11 C11 0.5170 1.3597 0.8263 C.ar 1 <1> 0.0618 12 C12 1.7383 1.4668 1.5024 C.ar 1 <1> -0.0236 13 N13 -0.5870 2.1469 1.2310 N.am 1 <1> -0.2545 14 C14 -1.3973 1.7119 2.1918 C.2 1 <1> 0.2404 15 O15 -1.0651 0.7555 2.8903 O.2 1 <1> -0.3275 16 C16 -2.6986 2.3788 2.4207 C.ar 1 <1> 0.0444 17 C17 -3.3394 3.0431 1.3680 C.ar 1 <1> -0.0466 18 C18 -4.5703 3.6739 1.5845 C.ar 1 <1> -0.0598 19 C19 -5.1605 3.6403 2.8535 C.ar 1 <1> -0.0606 20 C20 -4.5197 2.9760 3.9062 C.ar 1 <1> -0.0598 21 C21 -3.2888 2.3452 3.6897 C.ar 1 <1> -0.0466 22 C22 1.3412 -1.2604 -1.8114 C.3 1 <1> -0.0039 23 N23 1.4770 -2.6420 -1.3279 N.4 1 <1> 0.2385 24 C24 1.7279 -3.5687 -2.4411 C.3 1 <1> -0.0314 25 C25 1.3203 -4.9468 -1.8878 C.3 1 <1> -0.0077 26 C26 0.2622 -4.6500 -0.8089 C.3 1 <1> -0.0077 27 C27 0.2256 -3.1132 -0.7173 C.3 1 <1> -0.0314 28 O28 3.7705 -0.9600 -0.3661 O.3 1 <1> -0.3777 29 H29 5.0541 0.9343 0.0225 H 1 <1> 0.2037 30 H30 6.5506 1.3082 2.5389 H 1 <1> 0.0814 31 H31 6.8763 0.1372 1.2094 H 1 <1> 0.0814 32 H32 8.1790 2.5699 1.3898 H 1 <1> 0.0319 33 H33 7.8082 1.7940 -0.1930 H 1 <1> 0.0319 34 H34 6.6591 4.2602 0.9638 H 1 <1> 0.0319 35 H35 6.4115 3.5701 -0.6816 H 1 <1> 0.0319 36 H36 4.7365 3.2422 1.8018 H 1 <1> 0.0814 37 H37 4.2631 3.0773 0.0716 H 1 <1> 0.0814 38 H38 4.4597 -0.1977 2.1635 H 1 <1> 0.0867 39 H39 4.0164 1.4634 2.7013 H 1 <1> 0.0867 40 H40 -0.5577 0.3909 -0.7734 H 1 <1> 0.0643 41 H41 1.8381 2.1527 2.3359 H 1 <1> 0.0643 42 H42 -0.7580 3.0303 0.7946 H 1 <1> 0.2014 43 H43 -2.8825 3.0690 0.3853 H 1 <1> 0.0633 44 H44 -5.0664 4.1884 0.7695 H 1 <1> 0.0624 45 H45 -6.1137 4.1286 3.0210 H 1 <1> 0.0623 46 H46 -4.9766 2.9501 4.8889 H 1 <1> 0.0624 47 H47 -2.7927 1.8307 4.5047 H 1 <1> 0.0633 48 H48 0.3512 -1.1414 -2.2758 H 1 <1> 0.0867 49 H49 2.1294 -1.0636 -2.5529 H 1 <1> 0.0867 50 H50 2.2219 -2.6894 -0.6505 H 1 <1> 0.2037 51 H51 1.1108 -3.3134 -3.3152 H 1 <1> 0.0814 52 H52 2.7916 -3.5720 -2.7211 H 1 <1> 0.0814 53 H53 0.8838 -5.5736 -2.6794 H 1 <1> 0.0319 54 H54 2.1830 -5.4589 -1.4368 H 1 <1> 0.0319 55 H55 -0.7242 -5.0348 -1.1069 H 1 <1> 0.0319 56 H56 0.5553 -5.0798 0.1603 H 1 <1> 0.0319 57 H57 -0.6340 -2.7113 -1.2737 H 1 <1> 0.0814 58 H58 0.1784 -2.7876 0.3323 H 1 <1> 0.0814 59 H59 4.5120 -0.7642 0.1946 H 1 <1> 0.1931 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 1 1 6 1 6 1 7 6 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 7 ar 14 11 13 1 15 13 14 1 16 14 15 2 17 14 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 16 ar 24 9 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 23 1 31 8 28 1 32 1 29 1 33 2 30 1 34 2 31 1 35 3 32 1 36 3 33 1 37 4 34 1 38 4 35 1 39 5 36 1 40 5 37 1 41 6 38 1 42 6 39 1 43 10 40 1 44 12 41 1 45 13 42 1 46 17 43 1 47 18 44 1 48 19 45 1 49 20 46 1 50 21 47 1 51 22 48 1 52 22 49 1 53 23 50 1 54 24 51 1 55 24 52 1 56 25 53 1 57 25 54 1 58 26 55 1 59 26 56 1 60 27 57 1 61 27 58 1 62 28 59 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 13 12 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:58 2004 @MOLECULE 13 12 1 14 14 1 0 0 SMALL GASTEIGER @ATOM 1 O1 -2.3406 0.2553 0.2448 O.3 1 <1> -0.3700 2 C2 -0.9803 0.1382 0.1321 C.ar 1 <1> 0.0986 3 C3 -0.4290 -0.7935 -0.7556 C.ar 1 <1> 0.0986 4 C4 0.9611 -0.9131 -0.8707 C.ar 1 <1> -0.0194 5 C5 1.8000 -0.1010 -0.0983 C.ar 1 <1> -0.0458 6 C6 1.2487 0.8308 0.7894 C.ar 1 <1> -0.0458 7 C7 -0.1414 0.9504 0.9046 C.ar 1 <1> -0.0194 8 O8 -1.2499 -1.5883 -1.5115 O.3 1 <1> -0.3700 9 H9 -2.5411 0.9277 0.8853 H 1 <1> 0.1956 10 H10 1.3879 -1.6346 -1.5580 H 1 <1> 0.0716 11 H11 2.8763 -0.1936 -0.1875 H 1 <1> 0.0693 12 H12 1.8982 1.4597 1.3875 H 1 <1> 0.0693 13 H13 -0.5682 1.6719 1.5919 H 1 <1> 0.0716 14 H14 -2.1544 -1.3782 -1.3107 H 1 <1> 0.1956 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 2 ar 8 3 8 1 9 1 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 7 13 1 14 8 14 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 22 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:58 2004 @MOLECULE 22 22 1 50 50 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.9001 -2.7216 2.6821 N.4 1 <1> 0.2306 2 C2 -3.9896 -3.6728 2.4192 C.3 1 <1> -0.0283 3 C3 -3.8954 -4.8380 3.4001 C.3 1 <1> -0.0219 4 C4 -5.3324 -2.9689 2.5928 C.3 1 <1> -0.0219 5 C5 -2.9052 -1.6736 1.6513 C.3 1 <1> -0.0049 6 C6 -1.5680 -0.9344 1.6699 C.3 1 <1> 0.1154 7 O7 -0.5131 -1.8497 1.3627 O.3 1 <1> -0.3845 8 C8 -1.5902 0.1847 0.6298 C.3 1 <1> 0.0738 9 O9 -0.3242 0.8496 0.6180 O.3 1 <1> -0.3568 10 C10 -0.1511 1.8877 -0.2592 C.ar 1 <1> 0.0719 11 C11 1.0755 2.5601 -0.3146 C.ar 1 <1> -0.0129 12 C12 1.2524 3.6209 -1.2109 C.ar 1 <1> -0.0494 13 C13 0.2027 4.0092 -2.0519 C.ar 1 <1> -0.0544 14 C14 -1.0240 3.3368 -1.9965 C.ar 1 <1> -0.0526 15 C15 -1.2009 2.2760 -1.1002 C.ar 1 <1> -0.0279 16 C16 2.2078 2.1413 0.5925 C.3 1 <1> -0.0091 17 C17 3.0784 1.1094 -0.1230 C.3 1 <1> 0.0509 18 C18 4.1862 0.6594 0.7993 C.2 1 <1> 0.2548 19 O19 4.2484 1.0964 1.9366 O.2 1 <1> -0.2965 20 O20 5.1077 -0.2266 0.3653 O.3 1 <1> -0.3033 21 C21 6.1159 -0.6519 1.2859 C.3 1 <1> 0.0538 22 C22 7.0724 -1.6122 0.5848 C.3 1 <1> -0.0424 23 H23 -3.0315 -2.2922 3.5845 H 1 <1> 0.2017 24 H24 -2.0139 -3.2011 2.6555 H 1 <1> 0.2017 25 H25 -3.9179 -4.0467 1.3872 H 1 <1> 0.0845 26 H26 -4.7136 -5.5445 3.1966 H 1 <1> 0.0284 27 H27 -2.9341 -5.3575 3.2742 H 1 <1> 0.0284 28 H28 -3.9897 -4.4684 4.4318 H 1 <1> 0.0284 29 H29 -6.1416 -3.6872 2.3944 H 1 <1> 0.0284 30 H30 -5.4297 -2.5953 3.6228 H 1 <1> 0.0284 31 H31 -5.4127 -2.1335 1.8817 H 1 <1> 0.0284 32 H32 -3.0476 -2.1269 0.6592 H 1 <1> 0.0840 33 H33 -3.7124 -0.9545 1.8545 H 1 <1> 0.0840 34 H34 -1.4003 -0.4907 2.6623 H 1 <1> 0.0667 35 H35 0.3145 -1.3835 1.3761 H 1 <1> 0.2101 36 H36 -1.7800 -0.2372 -0.3681 H 1 <1> 0.0554 37 H37 -2.3732 0.9144 0.8836 H 1 <1> 0.0554 38 H38 2.2022 4.1416 -1.2537 H 1 <1> 0.0659 39 H39 0.3397 4.8305 -2.7460 H 1 <1> 0.0656 40 H40 -1.8368 3.6375 -2.6476 H 1 <1> 0.0656 41 H41 -2.1507 1.7553 -1.0573 H 1 <1> 0.0678 42 H42 2.8263 3.0152 0.8450 H 1 <1> 0.0329 43 H43 1.8031 1.6904 1.5106 H 1 <1> 0.0329 44 H44 2.4698 0.2363 -0.4009 H 1 <1> 0.0436 45 H45 3.5245 1.5575 -1.0231 H 1 <1> 0.0436 46 H46 6.6847 0.2186 1.6445 H 1 <1> 0.0544 47 H47 5.6496 -1.1713 2.1360 H 1 <1> 0.0544 48 H48 7.8442 -1.9343 1.2994 H 1 <1> 0.0250 49 H49 6.5227 -2.4960 0.2289 H 1 <1> 0.0250 50 H50 7.5578 -1.1061 -0.2626 H 1 <1> 0.0250 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 1 5 1 5 5 6 1 6 6 7 1 7 6 8 1 8 8 9 1 9 9 10 1 10 10 11 ar 11 11 12 ar 12 12 13 ar 13 13 14 ar 14 14 15 ar 15 15 10 ar 16 11 16 1 17 16 17 1 18 17 18 1 19 18 19 2 20 18 20 1 21 20 21 1 22 21 22 1 23 1 23 1 24 1 24 1 25 2 25 1 26 3 26 1 27 3 27 1 28 3 28 1 29 4 29 1 30 4 30 1 31 4 31 1 32 5 32 1 33 5 33 1 34 6 34 1 35 7 35 1 36 8 36 1 37 8 37 1 38 12 38 1 39 13 39 1 40 14 40 1 41 15 41 1 42 16 42 1 43 16 43 1 44 17 44 1 45 17 45 1 46 21 46 1 47 21 47 1 48 22 48 1 49 22 49 1 50 22 50 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 31 31 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:58 2004 @MOLECULE 31 31 1 69 69 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -2.5574 -1.3212 0.1939 N.4 1 <1> 0.2325 2 C2 -2.7026 -2.7820 0.1176 C.3 1 <1> -0.0203 3 C3 -1.4586 -3.3837 -0.5298 C.3 1 <1> -0.0193 4 C4 -3.9301 -3.1281 -0.7203 C.3 1 <1> -0.0193 5 C5 -2.8698 -3.3506 1.5238 C.3 1 <1> -0.0193 6 C6 -3.5837 -0.7729 1.0922 C.3 1 <1> -0.0051 7 C7 -3.4243 0.7441 1.1821 C.3 1 <1> 0.1293 8 O8 -4.4166 1.2763 2.0635 O.3 1 <1> -0.2918 9 C9 -4.5539 2.6178 2.1271 C.2 1 <1> 0.2604 10 O10 -3.9083 3.3332 1.3790 O.2 1 <1> -0.2959 11 C11 -5.5065 3.2328 3.1243 C.3 1 <1> 0.0606 12 C12 -5.5068 4.7497 2.9588 C.3 1 <1> -0.0458 13 C13 -5.0617 2.8757 4.5397 C.3 1 <1> -0.0458 14 C14 -6.9137 2.6944 2.8823 C.3 1 <1> -0.0458 15 C15 -2.0336 1.0790 1.7192 C.3 1 <1> 0.0856 16 O16 -1.0423 0.6072 0.8029 O.3 1 <1> -0.3019 17 C17 0.2562 0.7840 1.1275 C.2 1 <1> 0.2824 18 O18 0.5541 1.2935 2.1952 O.2 1 <1> -0.2977 19 C19 1.3182 0.3596 0.1881 C.ar 1 <1> 0.0709 20 C20 2.6648 0.4971 0.5455 C.ar 1 <1> -0.0079 21 C21 3.6694 0.0956 -0.3431 C.ar 1 <1> 0.0843 22 C22 3.3273 -0.4432 -1.5892 C.ar 1 <1> -0.0255 23 C23 1.9807 -0.5807 -1.9466 C.ar 1 <1> -0.0489 24 C24 0.9761 -0.1793 -1.0580 C.ar 1 <1> -0.0344 25 O25 4.9871 0.2302 0.0066 O.3 1 <1> -0.2766 26 C26 5.6002 1.4005 -0.2708 C.2 1 <1> 0.2530 27 O27 4.9730 2.3100 -0.7883 O.2 1 <1> -0.3011 28 C28 7.0622 1.5837 0.0593 C.3 1 <1> 0.0572 29 C29 7.4934 3.0002 -0.3100 C.3 1 <1> -0.0464 30 C30 7.8924 0.5768 -0.7316 C.3 1 <1> -0.0464 31 C31 7.2784 1.3594 1.5532 C.3 1 <1> -0.0464 32 H32 -1.6469 -1.0867 0.5572 H 1 <1> 0.2019 33 H33 -2.6763 -0.9176 -0.7221 H 1 <1> 0.2019 34 H34 -1.5754 -4.4762 -0.5830 H 1 <1> 0.0287 35 H35 -1.3364 -2.9866 -1.5483 H 1 <1> 0.0287 36 H36 -0.5700 -3.1475 0.0740 H 1 <1> 0.0287 37 H37 -4.0313 -4.2222 -0.7723 H 1 <1> 0.0287 38 H38 -4.8331 -2.7066 -0.2547 H 1 <1> 0.0287 39 H39 -3.8130 -2.7305 -1.7392 H 1 <1> 0.0287 40 H40 -2.9777 -4.4433 1.4578 H 1 <1> 0.0287 41 H41 -1.9841 -3.1143 2.1317 H 1 <1> 0.0287 42 H42 -3.7706 -2.9295 1.9940 H 1 <1> 0.0287 43 H43 -4.5849 -1.0029 0.6991 H 1 <1> 0.0838 44 H44 -3.4676 -1.2032 2.0978 H 1 <1> 0.0838 45 H45 -3.5339 1.1910 0.1830 H 1 <1> 0.0658 46 H46 -6.2028 5.1894 3.6884 H 1 <1> 0.0245 47 H47 -4.4977 5.1472 3.1419 H 1 <1> 0.0245 48 H48 -5.8364 5.0162 1.9438 H 1 <1> 0.0245 49 H49 -5.0643 1.7813 4.6505 H 1 <1> 0.0245 50 H50 -4.0436 3.2514 4.7190 H 1 <1> 0.0245 51 H51 -5.7567 3.3115 5.2725 H 1 <1> 0.0245 52 H52 -7.2264 2.9559 1.8606 H 1 <1> 0.0245 53 H53 -6.9201 1.5997 2.9896 H 1 <1> 0.0245 54 H54 -7.6162 3.1456 3.5984 H 1 <1> 0.0245 55 H55 -1.9281 2.1685 1.8279 H 1 <1> 0.0570 56 H56 -1.8814 0.5886 2.6919 H 1 <1> 0.0570 57 H57 2.9296 0.9144 1.5103 H 1 <1> 0.0705 58 H58 4.1051 -0.7539 -2.2773 H 1 <1> 0.0692 59 H59 1.7159 -0.9980 -2.9114 H 1 <1> 0.0671 60 H60 -0.0666 -0.2857 -1.3347 H 1 <1> 0.0683 61 H61 8.5588 3.1252 -0.0665 H 1 <1> 0.0245 62 H62 7.3504 3.1668 -1.3878 H 1 <1> 0.0245 63 H63 6.9066 3.7325 0.2638 H 1 <1> 0.0245 64 H64 7.5755 -0.4409 -0.4597 H 1 <1> 0.0245 65 H65 7.7343 0.7250 -1.8100 H 1 <1> 0.0245 66 H66 8.9585 0.6967 -0.4889 H 1 <1> 0.0245 67 H67 6.6769 2.0887 2.1156 H 1 <1> 0.0245 68 H68 6.9602 0.3435 1.8299 H 1 <1> 0.0245 69 H69 8.3399 1.5013 1.8041 H 1 <1> 0.0245 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 1 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 2 10 9 11 1 11 11 12 1 12 11 13 1 13 11 14 1 14 7 15 1 15 15 16 1 16 16 17 1 17 17 18 2 18 17 19 1 19 19 20 ar 20 20 21 ar 21 21 22 ar 22 22 23 ar 23 23 24 ar 24 24 19 ar 25 21 25 1 26 25 26 1 27 26 27 2 28 26 28 1 29 28 29 1 30 28 30 1 31 28 31 1 32 1 32 1 33 1 33 1 34 3 34 1 35 3 35 1 36 3 36 1 37 4 37 1 38 4 38 1 39 4 39 1 40 5 40 1 41 5 41 1 42 5 42 1 43 6 43 1 44 6 44 1 45 7 45 1 46 12 46 1 47 12 47 1 48 12 48 1 49 13 49 1 50 13 50 1 51 13 51 1 52 14 52 1 53 14 53 1 54 14 54 1 55 15 55 1 56 15 56 1 57 20 57 1 58 22 58 1 59 23 59 1 60 24 60 1 61 29 61 1 62 29 62 1 63 29 63 1 64 30 64 1 65 30 65 1 66 30 66 1 67 31 67 1 68 31 68 1 69 31 69 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 25 25 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:58 2004 @MOLECULE 25 25 1 55 55 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -5.6175 0.9792 1.0369 N.4 1 <1> 0.2326 2 C2 -6.9971 0.5523 0.7622 C.3 1 <1> -0.0203 3 C3 -7.9691 1.6077 1.2820 C.3 1 <1> -0.0193 4 C4 -7.1871 0.3829 -0.7424 C.3 1 <1> -0.0193 5 C5 -7.2673 -0.7766 1.4619 C.3 1 <1> -0.0193 6 C6 -4.6830 0.1330 0.2808 C.3 1 <1> -0.0045 7 C7 -3.2513 0.6029 0.5341 C.3 1 <1> 0.1169 8 O8 -2.9436 0.4662 1.9239 O.3 1 <1> -0.3844 9 C9 -2.2834 -0.2469 -0.2878 C.3 1 <1> 0.0861 10 O10 -0.9407 0.1649 -0.0186 O.3 1 <1> -0.3018 11 C11 0.0575 -0.4527 -0.6854 C.2 1 <1> 0.2824 12 O12 -0.2014 -1.3114 -1.5125 O.2 1 <1> -0.2977 13 C13 1.4658 -0.0882 -0.4131 C.ar 1 <1> 0.0709 14 C14 2.4990 -0.7002 -1.1328 C.ar 1 <1> -0.0079 15 C15 3.8312 -0.3553 -0.8753 C.ar 1 <1> 0.0843 16 C16 4.1302 0.6015 0.1021 C.ar 1 <1> -0.0255 17 C17 3.0970 1.2134 0.8218 C.ar 1 <1> -0.0489 18 C18 1.7648 0.8686 0.5642 C.ar 1 <1> -0.0344 19 O19 4.8422 -0.9542 -1.5796 O.3 1 <1> -0.2766 20 C20 5.3452 -2.1135 -1.1046 C.2 1 <1> 0.2530 21 O21 4.8772 -2.6132 -0.0949 O.2 1 <1> -0.3011 22 C22 6.4871 -2.7916 -1.8232 C.3 1 <1> 0.0572 23 C23 6.8320 -4.0970 -1.1121 C.3 1 <1> -0.0464 24 C24 7.7063 -1.8737 -1.8210 C.3 1 <1> -0.0464 25 C25 6.0772 -3.0893 -3.2626 C.3 1 <1> -0.0464 26 H26 -5.4932 1.9380 0.7518 H 1 <1> 0.2020 27 H27 -5.4200 0.8849 2.0208 H 1 <1> 0.2020 28 H28 -8.9983 1.2808 1.0726 H 1 <1> 0.0287 29 H29 -7.8458 1.7287 2.3683 H 1 <1> 0.0287 30 H30 -7.7878 2.5668 0.7749 H 1 <1> 0.0287 31 H31 -8.2212 0.0636 -0.9391 H 1 <1> 0.0287 32 H32 -7.0043 1.3395 -1.2536 H 1 <1> 0.0287 33 H33 -6.4969 -0.3840 -1.1237 H 1 <1> 0.0287 34 H34 -8.3009 -1.0885 1.2513 H 1 <1> 0.0287 35 H35 -6.5772 -1.5459 1.0853 H 1 <1> 0.0287 36 H36 -7.1426 -0.6605 2.5486 H 1 <1> 0.0287 37 H37 -4.7777 -0.9127 0.6087 H 1 <1> 0.0840 38 H38 -4.8976 0.2095 -0.7953 H 1 <1> 0.0840 39 H39 -3.1440 1.6544 0.2295 H 1 <1> 0.0668 40 H40 -2.0527 0.7600 2.0738 H 1 <1> 0.2101 41 H41 -2.3924 -1.3066 -0.0139 H 1 <1> 0.0572 42 H42 -2.4883 -0.1137 -1.3603 H 1 <1> 0.0572 43 H43 2.2675 -1.4411 -1.8894 H 1 <1> 0.0705 44 H44 5.1617 0.8685 0.3016 H 1 <1> 0.0692 45 H45 3.3285 1.9542 1.5786 H 1 <1> 0.0671 46 H46 0.9648 1.3425 1.1215 H 1 <1> 0.0683 47 H47 7.6641 -4.5842 -1.6415 H 1 <1> 0.0245 48 H48 7.1388 -3.8902 -0.0762 H 1 <1> 0.0245 49 H49 5.9612 -4.7689 -1.1183 H 1 <1> 0.0245 50 H50 7.4494 -0.9358 -2.3351 H 1 <1> 0.0245 51 H51 8.0022 -1.6456 -0.7864 H 1 <1> 0.0245 52 H52 8.5401 -2.3563 -2.3519 H 1 <1> 0.0245 53 H53 5.1985 -3.7509 -3.2552 H 1 <1> 0.0245 54 H54 5.8169 -2.1540 -3.7796 H 1 <1> 0.0245 55 H55 6.9003 -3.5930 -3.7905 H 1 <1> 0.0245 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 1 6 1 6 6 7 1 7 7 8 1 8 7 9 1 9 9 10 1 10 10 11 1 11 11 12 2 12 11 13 1 13 13 14 ar 14 14 15 ar 15 15 16 ar 16 16 17 ar 17 17 18 ar 18 18 13 ar 19 15 19 1 20 19 20 1 21 20 21 2 22 20 22 1 23 22 23 1 24 22 24 1 25 22 25 1 26 1 26 1 27 1 27 1 28 3 28 1 29 3 29 1 30 3 30 1 31 4 31 1 32 4 32 1 33 4 33 1 34 5 34 1 35 5 35 1 36 5 36 1 37 6 37 1 38 6 38 1 39 7 39 1 40 8 40 1 41 9 41 1 42 9 42 1 43 14 43 1 44 16 44 1 45 17 45 1 46 18 46 1 47 23 47 1 48 23 48 1 49 23 49 1 50 24 50 1 51 24 51 1 52 24 52 1 53 25 53 1 54 25 54 1 55 25 55 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 25 25 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:58 2004 @MOLECULE 25 25 1 55 55 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -0.6403 -1.2742 -0.1314 N.4 1 <1> 0.2325 2 C2 -0.6557 -2.7410 -0.2268 C.3 1 <1> -0.0203 3 C3 0.6780 -3.2285 -0.7856 C.3 1 <1> -0.0193 4 C4 -1.7861 -3.1786 -1.1539 C.3 1 <1> -0.0193 5 C5 -0.8751 -3.3387 1.1600 C.3 1 <1> -0.0193 6 C6 -1.7714 -0.8249 0.6931 C.3 1 <1> -0.0051 7 C7 -1.7475 0.6989 0.8035 C.3 1 <1> 0.1293 8 O8 -2.8422 1.1354 1.6134 O.3 1 <1> -0.2918 9 C9 -3.0965 2.4598 1.6750 C.2 1 <1> 0.2604 10 O10 -2.4614 3.2358 0.9802 O.2 1 <1> -0.2959 11 C11 -4.1671 2.9806 2.6039 C.3 1 <1> 0.0606 12 C12 -4.2836 4.4941 2.4479 C.3 1 <1> -0.0458 13 C13 -3.7970 2.6448 4.0457 C.3 1 <1> -0.0458 14 C14 -5.5027 2.3291 2.2567 C.3 1 <1> -0.0458 15 C15 -0.4324 1.1427 1.4425 C.3 1 <1> 0.0856 16 O16 0.6587 0.7668 0.5980 O.3 1 <1> -0.3019 17 C17 1.9107 1.0478 1.0174 C.2 1 <1> 0.2828 18 O18 2.0869 1.5676 2.1070 O.2 1 <1> -0.2976 19 C19 3.0697 0.7254 0.1553 C.ar 1 <1> 0.0718 20 C20 4.3706 0.9709 0.6107 C.ar 1 <1> -0.0073 21 C21 5.4670 0.6659 -0.2048 C.ar 1 <1> 0.0697 22 C22 5.2624 0.1154 -1.4757 C.ar 1 <1> -0.0248 23 C23 3.9615 -0.1301 -1.9311 C.ar 1 <1> -0.0480 24 C24 2.8651 0.1749 -1.1156 C.ar 1 <1> -0.0335 25 O25 6.7400 0.9061 0.2408 O.3 1 <1> -0.3734 26 H26 0.2186 -0.9686 0.2987 H 1 <1> 0.2019 27 H27 -0.7266 -0.8709 -1.0511 H 1 <1> 0.2019 28 H28 0.6580 -4.3262 -0.8537 H 1 <1> 0.0287 29 H29 0.8392 -2.8103 -1.7901 H 1 <1> 0.0287 30 H30 1.4977 -2.9260 -0.1174 H 1 <1> 0.0287 31 H31 -1.7906 -4.2766 -1.2197 H 1 <1> 0.0287 32 H32 -2.7527 -2.8399 -0.7527 H 1 <1> 0.0287 33 H33 -1.6300 -2.7602 -2.1591 H 1 <1> 0.0287 34 H34 -0.8853 -4.4357 1.0797 H 1 <1> 0.0287 35 H35 -0.0586 -3.0364 1.8322 H 1 <1> 0.0287 36 H36 -1.8398 -3.0004 1.5659 H 1 <1> 0.0287 37 H37 -2.7187 -1.1332 0.2267 H 1 <1> 0.0838 38 H38 -1.6922 -1.2562 1.7019 H 1 <1> 0.0838 39 H39 -1.8221 1.1471 -0.1982 H 1 <1> 0.0658 40 H40 -5.0650 4.8651 3.1275 H 1 <1> 0.0245 41 H41 -3.3275 4.9725 2.7064 H 1 <1> 0.0245 42 H42 -4.5605 4.7443 1.4132 H 1 <1> 0.0245 43 H43 -3.7151 1.5528 4.1494 H 1 <1> 0.0245 44 H44 -2.8298 3.1023 4.3010 H 1 <1> 0.0245 45 H45 -4.5774 3.0118 4.7285 H 1 <1> 0.0245 46 H46 -5.7619 2.5759 1.2166 H 1 <1> 0.0245 47 H47 -5.4243 1.2365 2.3566 H 1 <1> 0.0245 48 H48 -6.2907 2.7110 2.9224 H 1 <1> 0.0245 49 H49 -0.4275 2.2358 1.5651 H 1 <1> 0.0570 50 H50 -0.3098 0.6550 2.4208 H 1 <1> 0.0570 51 H51 4.5290 1.3971 1.5947 H 1 <1> 0.0710 52 H52 6.1113 -0.1208 -2.1071 H 1 <1> 0.0697 53 H53 3.8031 -0.5563 -2.9151 H 1 <1> 0.0676 54 H54 1.8578 -0.0152 -1.4682 H 1 <1> 0.0687 55 H55 6.6971 1.2772 1.1143 H 1 <1> 0.1949 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 1 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 2 10 9 11 1 11 11 12 1 12 11 13 1 13 11 14 1 14 7 15 1 15 15 16 1 16 16 17 1 17 17 18 2 18 17 19 1 19 19 20 ar 20 20 21 ar 21 21 22 ar 22 22 23 ar 23 23 24 ar 24 24 19 ar 25 21 25 1 26 1 26 1 27 1 27 1 28 3 28 1 29 3 29 1 30 3 30 1 31 4 31 1 32 4 32 1 33 4 33 1 34 5 34 1 35 5 35 1 36 5 36 1 37 6 37 1 38 6 38 1 39 7 39 1 40 12 40 1 41 12 41 1 42 12 42 1 43 13 43 1 44 13 44 1 45 13 45 1 46 14 46 1 47 14 47 1 48 14 48 1 49 15 49 1 50 15 50 1 51 20 51 1 52 22 52 1 53 23 53 1 54 24 54 1 55 25 55 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 24 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:59 2004 @MOLECULE 22 24 1 43 45 1 0 0 SMALL GASTEIGER @ATOM 1 N1 3.3852 -0.0933 1.9751 N.4 1 <1> 0.2389 2 C2 4.3218 -0.2618 3.0955 C.3 1 <1> -0.0314 3 C3 4.4182 -1.7872 3.2843 C.3 1 <1> -0.0077 4 C4 4.1084 -2.3842 1.8989 C.3 1 <1> -0.0077 5 C5 3.7231 -1.1702 1.0333 C.3 1 <1> -0.0314 6 C6 3.5446 1.2264 1.3475 C.3 1 <1> -0.0012 7 C7 2.2690 1.6007 0.6315 C.ar 1 <1> 0.0319 8 C8 2.3078 2.4901 -0.4490 C.ar 1 <1> 0.0741 9 C9 1.1251 2.8371 -1.1129 C.ar 1 <1> -0.0262 10 C10 -0.0965 2.2948 -0.6962 C.ar 1 <1> -0.0376 11 C11 -0.1354 1.4054 0.3843 C.ar 1 <1> 0.0519 12 C12 1.0474 1.0584 1.0482 C.ar 1 <1> -0.0294 13 C13 -1.4267 0.8320 0.8248 C.2 1 <1> 0.2428 14 O14 -1.7182 0.8189 2.0197 O.2 1 <1> -0.3267 15 N15 -2.2721 0.3310 -0.0715 N.am 1 <1> -0.2566 16 C16 -3.4465 -0.3319 0.3570 C.ar 1 <1> 0.0536 17 C17 -4.6532 0.3719 0.4500 C.ar 1 <1> -0.0411 18 C18 -5.8152 -0.2840 0.8739 C.ar 1 <1> -0.0671 19 C19 -5.7704 -1.6436 1.2047 C.ar 1 <1> -0.0694 20 C20 -4.5638 -2.3474 1.1117 C.ar 1 <1> -0.0671 21 C21 -3.4018 -1.6915 0.6878 C.ar 1 <1> -0.0411 22 O22 3.5032 3.0208 -0.8567 O.3 1 <1> -0.3741 23 H23 2.4320 -0.1815 2.2907 H 1 <1> 0.2037 24 H24 5.3106 0.1532 2.8505 H 1 <1> 0.0814 25 H25 3.9334 0.2097 4.0102 H 1 <1> 0.0814 26 H26 5.4300 -2.0798 3.6015 H 1 <1> 0.0319 27 H27 3.6786 -2.1388 4.0186 H 1 <1> 0.0319 28 H28 4.9932 -2.8837 1.4775 H 1 <1> 0.0319 29 H29 3.2682 -3.0921 1.9530 H 1 <1> 0.0319 30 H30 4.5682 -0.8598 0.4013 H 1 <1> 0.0814 31 H31 2.8504 -1.4022 0.4052 H 1 <1> 0.0814 32 H32 3.7555 1.9827 2.1178 H 1 <1> 0.0874 33 H33 4.3667 1.1954 0.6174 H 1 <1> 0.0874 34 H34 1.1552 3.5257 -1.9496 H 1 <1> 0.0683 35 H35 -1.0123 2.5636 -1.2102 H 1 <1> 0.0670 36 H36 1.0173 0.3698 1.8849 H 1 <1> 0.0675 37 H37 -2.0778 0.4228 -1.0481 H 1 <1> 0.2005 38 H38 -4.6878 1.4246 0.1938 H 1 <1> 0.0600 39 H39 -6.7495 0.2609 0.9460 H 1 <1> 0.0576 40 H40 -6.6701 -2.1514 1.5329 H 1 <1> 0.0575 41 H41 -4.5292 -3.4001 1.3679 H 1 <1> 0.0576 42 H42 -2.4675 -2.2364 0.6157 H 1 <1> 0.0600 43 H43 4.1968 2.6826 -0.3025 H 1 <1> 0.1946 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 1 1 6 1 6 1 7 6 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 7 ar 14 11 13 1 15 13 14 2 16 13 15 1 17 15 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 16 ar 24 8 22 1 25 1 23 1 26 2 24 1 27 2 25 1 28 3 26 1 29 3 27 1 30 4 28 1 31 4 29 1 32 5 30 1 33 5 31 1 34 6 32 1 35 6 33 1 36 9 34 1 37 10 35 1 38 12 36 1 39 15 37 1 40 17 38 1 41 18 39 1 42 19 40 1 43 20 41 1 44 21 42 1 45 22 43 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 22 24 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:59 2004 @MOLECULE 22 24 1 47 49 1 0 0 SMALL GASTEIGER @ATOM 1 N1 -3.6162 -0.7760 -1.0888 N.4 1 <1> 0.2388 2 C2 -4.8566 -0.8299 -1.8758 C.3 1 <1> -0.0314 3 C3 -5.9112 -1.3618 -0.8876 C.3 1 <1> -0.0077 4 C4 -5.4089 -0.9354 0.5044 C.3 1 <1> -0.0077 5 C5 -4.0306 -0.3017 0.2395 C.3 1 <1> -0.0314 6 C6 -2.6439 0.1429 -1.6979 C.3 1 <1> -0.0019 7 C7 -1.3173 0.0149 -0.9880 C.ar 1 <1> 0.0300 8 C8 -0.4733 -1.0656 -1.2710 C.ar 1 <1> 0.0802 9 C9 0.7567 -1.1842 -0.6128 C.ar 1 <1> 0.0300 10 C10 1.1425 -0.2223 0.3284 C.ar 1 <1> -0.0378 11 C11 0.2985 0.8583 0.6114 C.ar 1 <1> 0.0011 12 C12 -0.9314 0.9769 -0.0468 C.ar 1 <1> -0.0378 13 C13 0.7064 1.8751 1.6064 C.2 1 <1> 0.0786 14 O14 1.7896 1.7861 2.1606 O.co2 1 <1> -0.5382 15 O15 -0.1017 2.8784 1.8941 O.co2 1 <1> -0.5382 16 C16 1.6670 -2.3496 -0.9180 C.3 1 <1> -0.0019 17 N17 2.3693 -2.1038 -2.1857 N.4 1 <1> 0.2388 18 C18 3.1091 -3.2978 -2.6196 C.3 1 <1> -0.0314 19 C19 4.1682 -2.7546 -3.5968 C.3 1 <1> -0.0077 20 C20 4.4196 -1.3022 -3.1506 C.3 1 <1> -0.0077 21 C21 3.3926 -1.0602 -2.0288 C.3 1 <1> -0.0314 22 O22 -0.8509 -2.0069 -2.1920 O.3 1 <1> -0.3746 23 H23 -3.1937 -1.6890 -1.0258 H 1 <1> 0.2037 24 H24 -5.1422 0.1704 -2.2331 H 1 <1> 0.0814 25 H25 -4.7548 -1.5176 -2.7282 H 1 <1> 0.0814 26 H26 -6.8956 -0.9126 -1.0854 H 1 <1> 0.0319 27 H27 -5.9815 -2.4582 -0.9418 H 1 <1> 0.0319 28 H28 -6.0845 -0.1955 0.9583 H 1 <1> 0.0319 29 H29 -5.3038 -1.8051 1.1696 H 1 <1> 0.0319 30 H30 -4.1018 0.7960 0.2368 H 1 <1> 0.0814 31 H31 -3.3011 -0.6284 0.9952 H 1 <1> 0.0814 32 H32 -2.5056 -0.1103 -2.7593 H 1 <1> 0.0873 33 H33 -2.9999 1.1793 -1.6029 H 1 <1> 0.0873 34 H34 2.0948 -0.3142 0.8381 H 1 <1> 0.0660 35 H35 -1.5849 1.8135 0.1723 H 1 <1> 0.0660 36 H36 2.4105 -2.4624 -0.1152 H 1 <1> 0.0873 37 H37 1.0741 -3.2713 -1.0124 H 1 <1> 0.0873 38 H38 1.7046 -1.8218 -2.8890 H 1 <1> 0.2037 39 H39 3.5978 -3.7920 -1.7670 H 1 <1> 0.0814 40 H40 2.4463 -4.0082 -3.1353 H 1 <1> 0.0814 41 H41 5.0999 -3.3352 -3.5276 H 1 <1> 0.0319 42 H42 3.7925 -2.7701 -4.6305 H 1 <1> 0.0319 43 H43 5.4410 -1.1801 -2.7611 H 1 <1> 0.0319 44 H44 4.2476 -0.5993 -3.9790 H 1 <1> 0.0319 45 H45 3.8678 -1.1509 -1.0409 H 1 <1> 0.0814 46 H46 2.9303 -0.0675 -2.1329 H 1 <1> 0.0814 47 H47 -1.7044 -1.7752 -2.5389 H 1 <1> 0.1943 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 1 1 6 1 6 1 7 6 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 7 ar 14 11 13 1 15 13 14 1 16 13 15 1 17 9 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 17 1 24 8 22 1 25 1 23 1 26 2 24 1 27 2 25 1 28 3 26 1 29 3 27 1 30 4 28 1 31 4 29 1 32 5 30 1 33 5 31 1 34 6 32 1 35 6 33 1 36 10 34 1 37 12 35 1 38 16 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 18 40 1 43 19 41 1 44 19 42 1 45 20 43 1 46 20 44 1 47 21 45 1 48 21 46 1 49 22 47 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 16 17 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: jfpei # Modification time: Mon Dec 6 01:43:59 2004 @MOLECULE 16 17 1 21 22 1 0 0 SMALL GASTEIGER @ATOM 1 N1 0.1784 1.1077 1.0537 N.ar 1 <1> -0.0703 2 C2 0.8550 0.2337 0.2225 C.ar 1 <1> 0.2875 3 C3 0.1429 -0.6394 -0.6087 C.ar 1 <1> 0.1644 4 C4 -1.2569 -0.6232 -0.5941 C.ar 1 <1> 0.0363 5 C5 -1.9339 0.2648 0.2504 C.ar 1 <1> 0.2255 6 C6 -1.2043 1.1302 1.0743 C.ar 1 <1> 0.1663 7 N7 -3.4035 0.2884 0.2721 N.pl3 1 <1> 0.1043 8 O8 -3.9889 1.0589 1.0100 O.2 1 <1> -0.1664 9 O9 -4.0348 -0.4627 -0.4480 O.2 1 <1> -0.1664 10 N10 0.8440 -1.5300 -1.4557 N.am 1 <1> -0.2318 11 C11 2.1737 -1.5475 -1.4716 C.2 1 <1> 0.3117 12 C12 2.9283 -0.6253 -0.5937 C.2 1 <1> 0.3268 13 N13 2.2697 0.2123 0.2029 N.am 1 <1> -0.1774 14 O14 4.1583 -0.6333 -0.6006 O.2 1 <1> -0.3115 15 O15 2.7732 -2.3258 -2.2118 O.2 1 <1> -0.3169 16 O16 0.8477 1.9149 1.8222 O.3 1 <1> -0.1815 17 H17 -1.8150 -1.2963 -1.2348 H 1 <1> 0.0644 18 H18 -1.7243 1.8194 1.7298 H 1 <1> 0.1539 19 H19 0.3341 -2.1531 -2.0488 H 1 <1> 0.2039 20 H20 2.7810 0.8348 0.7954 H 1 <1> 0.2336 21 H21 1.7770 1.7717 1.6865 H 1 <1> 0.3436 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 1 ar 7 5 7 1 8 7 8 2 9 7 9 2 10 3 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 2 1 15 12 14 2 16 11 15 2 17 1 16 1 18 4 17 1 19 6 18 1 20 10 19 1 21 13 20 1 22 16 21 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT # Name: 26 29 1 # Creating user name: jfpei # Creation time: Mon Dec 6 01:29:43 2004 # Modifying user name: