56670965 -OEChem-05092411323D 75 77 0 1 0 0 0 0 0999 V2000 0.3215 1.9037 -1.7350 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4079 -3.2116 0.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2003 0.0230 -0.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 -4.2750 -1.4377 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0272 0.3778 1.7305 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3744 0.8941 -1.3210 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2014 1.0661 -0.7060 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9275 0.0873 -0.3882 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9564 2.2636 0.3167 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3164 0.8563 0.5752 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1405 2.0920 -1.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1478 -0.2875 -0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3528 2.2648 -0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6287 -0.1610 -1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2737 -0.3630 -1.0271 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9809 0.9194 -1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0178 -1.1973 -2.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5052 1.0429 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7570 -2.4845 -1.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 -3.4317 -1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1928 -4.0604 1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9832 0.4271 0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2689 2.4207 0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1694 -5.5097 0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 -3.8555 1.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3685 -3.6562 2.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3100 0.8505 1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3009 1.9297 2.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4593 1.2069 2.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5302 1.2383 1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7228 1.5938 3.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7835 1.6125 2.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5823 1.2375 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2580 2.4204 -0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9230 0.0543 -0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2745 2.4201 -1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9394 0.0539 -1.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6151 1.2368 -1.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4573 1.9758 -2.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5034 2.9811 -1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0239 -0.3956 0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7442 -1.1828 -1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9451 3.1147 -1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0343 2.4728 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 -1.0386 -0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7717 -0.1155 -2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 -0.9241 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9668 -1.4504 -2.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5532 -0.6111 -3.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7468 -2.2723 -1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9454 -3.0215 -2.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7647 0.1974 -0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3421 3.0682 0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9968 1.8692 0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5214 3.4847 0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0414 -6.1567 1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3849 -5.9411 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2355 -5.6034 0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1722 -4.2751 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9572 -2.7892 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 -4.3357 0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0461 -4.2653 3.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1511 -2.6030 2.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4599 -3.7552 2.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2940 2.0828 2.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0631 0.8629 2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5721 2.4688 2.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6327 1.1922 3.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8811 1.8793 4.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7719 1.9099 2.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0043 3.3549 0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4097 -0.8783 -0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7999 3.3412 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2053 -0.8675 -2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4064 1.2364 -2.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 18 2 0 0 0 0 4 20 2 0 0 0 0 5 22 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 8 52 1 0 0 0 0 9 18 1 0 0 0 0 9 23 1 0 0 0 0 9 53 1 0 0 0 0 10 27 1 0 0 0 0 10 30 2 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 47 1 0 0 0 0 17 19 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 29 2 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 31 1 0 0 0 0 29 68 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 32 2 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 71 1 0 0 0 0 35 37 2 0 0 0 0 35 72 1 0 0 0 0 36 38 2 0 0 0 0 36 73 1 0 0 0 0 37 38 1 0 0 0 0 37 74 1 0 0 0 0 38 75 1 0 0 0 0 M END > 56670965 > 1.4 > 1 46 61 66 19 48 54 21 55 13 77 60 23 58 9 76 7 32 43 78 52 16 47 67 63 42 24 14 51 38 11 56 50 41 18 79 73 2 39 31 37 68 65 57 75 6 64 29 34 45 28 80 12 33 27 40 44 74 49 59 71 17 10 25 20 62 26 15 35 5 36 4 30 22 3 69 72 8 70 53 > 42 1 -0.57 10 -0.62 11 0.3 12 0.3 13 0.3 14 0.3 15 0.36 16 0.57 18 0.69 19 0.06 2 -0.43 20 0.66 21 0.28 22 0.54 23 0.3 27 0.4 29 -0.15 3 -0.57 30 0.31 31 -0.15 32 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.57 5 -0.57 52 0.37 53 0.37 6 -0.66 68 0.15 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 8 -0.73 9 -0.73 > 15.2 > 11 1 1 acceptor 1 10 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 donor 4 21 24 25 26 hydrophobe 6 10 27 29 30 31 32 rings 6 33 34 35 36 37 38 rings 6 6 7 11 12 13 14 rings > 38 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0360BAF500000001 > 93.265 > 55.823 > 10764073 3 15864069870887219183 11007060 377 17988652899293932888 11443803 9 17917699206820418334 11991303 11 18264222472171860303 12202916 173 17458339741689811629 12655364 131 18337951182345668130 13726171 33 16199327403874974401 14190465 44 18198340852676028176 15815584 197 18043839527334077167 17138139 8 18060125584002160455 20511986 3 18130223732286605141 3633792 109 18340770347053922164 4093350 32 17968655996169304345 4149490 64 18263092029176178707 4366758 6 18410290324036386825 504843 32 18042984235852368995 59444896 2 18269533023135034495 6691757 9 18341624766858021376 9981440 41 17632032917586236542 > 727.77 19.99 5.36 2.84 12.71 10.61 -1.59 -26.4 0.11 2.37 -1.52 -1.81 -0.22 0.4 > 1521.269 > 409.7 > 2 5 10 $$$$