17314473 -OEChem-05092419133D 62 64 0 0 0 0 0 0 0999 V2000 4.5425 -1.3617 -0.0621 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9023 -2.1736 1.6590 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8700 2.7652 -0.5080 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0161 -2.7347 -0.2103 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1702 0.2086 -0.0952 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7548 3.4984 0.5717 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4035 -0.9097 -0.2249 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0106 1.3529 -0.7534 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3136 0.0686 0.0762 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1107 -0.5931 0.5485 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9350 0.7973 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5720 1.2062 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7095 0.1323 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0620 -0.5738 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0833 1.7381 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1098 2.5709 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2450 -1.3703 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4874 -0.8543 0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0233 0.3829 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8104 0.2659 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7650 -1.0810 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5703 0.4440 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2581 -0.9390 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6688 -0.8467 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7714 1.5540 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0623 -0.9052 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1650 1.4956 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3499 4.0993 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1601 -3.5930 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9748 -0.7349 1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9294 -1.0117 -1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5501 4.2956 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3629 -0.6034 1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3174 -0.8802 -1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6953 -5.0336 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0341 -0.6761 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8054 2.7285 -0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8732 1.3944 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5068 1.8523 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8637 0.9431 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4842 -1.5389 1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4590 -1.7433 -0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4641 -1.2586 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1279 -1.7866 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2871 2.5221 -0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4951 -1.8945 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7428 2.4110 -0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1435 4.8479 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6946 4.2046 -1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8015 -3.4196 0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7203 -3.3721 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4634 -0.6741 2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3824 -1.1681 -2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 3.5427 0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1861 4.1855 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0926 5.2887 0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9211 -0.4438 2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8401 -0.9360 -2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5460 -5.7185 -0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0366 -5.2157 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1163 -5.2622 0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1148 -0.5733 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 18 2 0 0 0 0 3 16 1 0 0 0 0 3 28 1 0 0 0 0 4 17 1 0 0 0 0 4 29 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 16 2 0 0 0 0 7 17 2 0 0 0 0 8 22 2 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 40 1 0 0 0 0 10 18 1 0 0 0 0 10 22 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 19 22 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 23 30 2 0 0 0 0 23 31 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 32 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 35 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 33 1 0 0 0 0 30 52 1 0 0 0 0 31 34 2 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 36 2 0 0 0 0 33 57 1 0 0 0 0 34 36 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 M END > 17314473 > 1.2 > 1 28 50 19 36 22 55 5 27 20 51 52 13 24 33 47 46 54 49 40 29 42 15 4 44 18 53 37 12 21 34 56 25 6 10 30 57 32 14 8 17 31 38 35 16 11 45 41 9 3 23 48 39 43 26 2 7 > 45 1 -0.08 10 -0.49 11 -0.18 12 -0.09 13 0.1 14 -0.05 15 0.18 16 0.81 17 0.81 18 0.5 19 0.09 2 -0.38 20 0.08 21 0.42 22 0.54 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 0.28 3 -0.43 30 -0.15 31 -0.15 33 -0.15 34 -0.15 36 -0.15 4 -0.43 40 0.37 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.36 52 0.15 53 0.15 57 0.15 58 0.15 6 -0.57 62 0.15 7 -0.57 8 -0.57 9 -0.49 > 14 > 10 1 10 donor 1 2 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 1 11 12 13 14 rings 6 19 20 24 25 26 27 rings 6 23 30 31 33 34 36 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 010832A900000001 > 111.4954 > 50.789 > 10299344 5 18060138765335451291 10411042 1 18339080364408767268 10533779 47 18336277829449374259 11672396 167 18339357453486072622 12013929 2 18334575725615498105 12089408 11 17917712418566997459 12522641 24 18131067185995258105 14040221 304 18115891689314952526 14118638 360 16805593730316055809 14202775 3 18335425695191180243 150020 25 17894912945284759579 15461852 350 13840272498711228003 15840311 113 18262237828288499533 16067689 302 18410857647047399902 19315958 150 18263363757827933964 20105231 36 18261396663824438819 20771845 140 16415479333716593510 20771845 171 13767920188201432154 20982279 24 17895210896056679187 21267235 1 18334859411756632581 21315763 28 18412825776892354857 21781055 127 17060071341616186059 22899556 105 17973729074518137674 232437 2 18411982482240462631 249057 3 18341049704595730174 335507 130 18131631175868243951 439807 62 18343021107495720384 4625314 4 18409447025363950879 59521099 67 18202561817232266952 6081469 158 17894628149744317863 9962374 69 18271517685126152695 > 703.38 36.16 4.39 0.95 75.67 0.96 -0.15 -27.26 3.44 -14.89 -0.01 1.26 -0.23 0.59 > 1469.821 > 399.6 > 2 5 10 $$$$