53348001 -OEChem-04252405523D 46 49 0 0 0 0 0 0 0999 V2000 2.8169 2.8126 0.4812 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9095 -2.2341 0.6743 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8644 0.0581 -0.0116 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8106 -1.7027 -0.2438 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6794 -0.0367 -0.0776 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 0.4803 0.1074 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1728 0.5973 0.1256 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2558 1.2141 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1097 2.2137 -0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9277 1.4306 -0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2889 0.1448 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3873 -1.1913 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8734 -1.1107 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6099 1.8594 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3310 -0.7427 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6409 0.9737 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9995 -0.3181 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6021 -1.9940 0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1387 -1.5307 -1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 1.3855 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1059 2.6966 0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9101 1.1207 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5643 -0.7475 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0272 -1.0021 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7436 -2.1602 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1087 -1.7878 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1291 -0.4286 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9870 1.6079 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7669 1.0185 -1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2619 3.1102 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0039 2.4974 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2478 -0.0961 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 2.8615 -0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5724 -1.7470 0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2514 -1.0148 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3566 -1.7129 1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6866 -1.8996 0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3480 -3.0527 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2055 -1.4506 -1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5909 -0.9201 -2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8378 -2.5713 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 3.5775 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9178 1.2819 0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3380 -3.1512 -0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9700 -2.4296 -0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9197 0.3009 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 12 2 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 23 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 20 1 0 0 0 0 6 22 2 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 32 1 0 0 0 0 14 16 2 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 21 42 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 53348001 > 0.8 > 1 31 27 32 43 38 23 37 29 35 30 18 34 14 44 28 33 24 39 25 21 41 19 26 40 16 42 15 22 36 17 13 20 7 4 10 12 6 8 5 11 9 2 3 > 33 1 -0.08 10 -0.14 11 0.12 12 0.57 13 0.06 14 -0.15 15 -0.15 16 0.05 17 -0.15 2 -0.57 20 0.17 21 -0.11 22 0.44 23 0.71 24 0.05 25 -0.15 26 -0.15 27 -0.01 3 -0.28 33 0.15 34 0.15 35 0.15 4 -0.57 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 5 -0.48 6 -0.57 7 -0.49 8 0.3 9 0.14 > 6.6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 3 13 18 19 hydrophobe 5 1 6 20 21 22 rings 5 3 24 25 26 27 rings 5 5 8 9 10 11 rings 6 10 11 14 15 16 17 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 032E06A100000001 > 63.5893 > 45.758 > 10 15 11600010955378340935 10411042 1 18411983563417355960 10670039 82 16950277382572009125 11315181 36 18343303639029637344 11524674 6 17060338543957727663 12516196 113 18272367547695812784 12645989 146 18341047519106073775 12760667 363 18341895208190270915 13288520 33 18410012113546492757 13533116 47 18201438142017606945 13668630 136 18343585106038489830 13673619 4 18409449193394182893 13685833 64 18341895190857394904 13690498 29 18261105258160166181 13782708 43 18342736369003182613 13885169 127 18412545371415508353 14178184 131 18131066090858102319 14294032 229 16879335729108532565 14931854 50 17822006484750978890 15082195 135 17678469768857019988 15183329 4 17894909603335700208 15419008 91 18265310898980343660 17134984 74 17821727235284778554 18603816 31 17417802998784701791 18608769 82 18409449197704935506 18643901 69 18187085044867828365 18681886 176 18408599271533354520 20105231 36 17822017545262483315 2026 5 18341613681258208862 20691028 202 8645900267348381590 21033650 10 16805598123852075837 21049683 271 18411421739710924996 21130935 74 18201438107578266536 21150785 3 15863789508607770435 21267235 1 18408044026561228057 21307412 95 18187920747105081999 21623969 137 17917714574297793174 21682296 61 18413110571984098505 23522609 53 18124912085396094840 23559900 14 18410848880713791344 23569943 247 18342175566597681091 23576562 1 13696450931136517375 3004659 81 18186519895886175288 335352 9 18336823101149171285 3383291 50 18411134753325706074 4046055 25 18041563508448386108 439807 62 18335425681150055086 4461854 278 17775290486524492630 465052 167 18202003222865332316 5104073 3 10880001280483074317 54039377 194 18342742905911914982 5718773 13 18413387652602948390 58083652 198 16343690041653335769 59682541 35 18202271504324800786 59755656 215 18113329830594053755 6138700 20 18408604747226344483 636775 8 18261683631156861942 6691757 9 15195275431135282357 9953998 17 12103843462608285959 9962374 69 18200020875723903606 999808 66 18409733963027352551 > 526.95 24.26 2.86 0.85 17.01 0.85 -0.08 -20.65 -2.87 -0.13 0.09 -1.08 -0.12 1.56 > 1141.566 > 292.7 > 2 5 10 $$$$