64543908 -OEChem-04192420223D 38 40 0 1 0 0 0 0 0999 V2000 -0.4865 2.2817 -1.3231 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6309 -2.0774 0.7777 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2990 -0.6231 -0.1764 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6637 -0.6294 0.8855 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 0.5699 0.5662 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3066 0.7964 1.0627 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1136 1.1954 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3729 -0.8124 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1649 1.0491 2.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7657 -2.2769 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0142 1.0629 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3985 0.6552 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0802 2.1519 -0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0951 -0.9242 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7597 -0.5779 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0476 -0.0937 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4941 -2.5001 -1.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 1.5037 -0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7174 1.1288 -0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0276 -1.8799 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1589 1.4181 0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2650 -0.9310 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2815 -0.1977 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7461 -0.5147 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9150 2.0988 2.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0986 0.8259 3.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3683 0.4354 3.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8718 -2.9121 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4137 -2.5970 0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8864 2.7622 -1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 -1.2535 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4118 -1.9051 -1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8619 -2.2248 -2.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7673 -3.5545 -1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1464 2.4829 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4724 1.7822 -1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3645 -2.6941 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5972 -1.9195 1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 17 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 64543908 > 0.8 > 1 17 24 22 11 5 6 8 19 13 18 26 7 16 14 25 12 9 20 2 15 23 3 10 21 4 > 22 1 -0.08 11 0.33 12 0.05 13 -0.11 14 0.08 15 -0.15 16 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.56 22 0.36 3 -0.36 30 0.15 31 0.15 35 0.15 36 0.15 4 -0.9 5 -0.57 6 0.45 7 0.05 8 0.27 > 5.6 > 9 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 5 1 5 7 11 13 rings 5 2 3 14 16 20 rings 6 12 14 15 16 18 19 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 03D8DCA400000001 > 31.4537 > 45.826 > 10447042 23 18261387892519505854 105312 117 14345787250099635227 10622 236 18340753940812212191 10753850 27 18339916130410855263 10803635 8 14706930648250327848 11046707 91 18343021094985390641 11135609 201 15265915853664095674 11159736 12 18412261752970262767 11552529 35 18200593592638664913 11578080 2 18270664464040435513 12523318 42 17561079207479094155 12596602 18 17847062186158313528 12633257 1 17274558593504463923 12839892 36 17917713487254647831 13544653 18 17968108511633687941 13583140 156 15984821480766120315 13675066 3 15482396361078043200 14178342 30 17631468795095920621 14187579 7 12036033303369147255 14251764 38 11170785847715784758 14576447 43 18336264634476345030 14848178 5 18342447175675316367 15183329 4 18188474832203326111 15188451 53 17989197153581872511 15342816 4 18340497758343318309 15415430 10 18412262856913923487 15880784 105 18272091599719351272 17357779 13 17095522907055457709 17857418 61 18408601457181103970 19032999 76 16844430813118798711 19141452 34 18338241449399657561 200 152 18187366527944116161 20028762 73 18342452643264266478 20281475 54 18410295804436119377 20645477 70 17603873350513535640 21315759 148 16988570087096819910 221490 88 17750249032150301576 23402539 116 17967255264835253929 23559900 14 17168438129127752204 23622692 118 18409441483890482820 2871803 45 17748544831570240328 314194 84 18336834203085243067 3286 77 18059853990937933281 3472631 163 11097847489419446227 351380 3 18271807994924645503 4259306 186 18040718073409063471 439807 62 18121494916039070255 46194498 28 16300361729119711143 5104073 3 17896325718990151208 5924683 9 18343582924068431393 602551 16 17060340763896429254 6913067 236 18042392690096478612 7495541 125 17989484143454574320 76465 3 18411415128969311629 9709674 26 17822867381186217256 > 393.74 12 2.68 1.51 0.16 0.68 0.54 10.18 -1.28 1.68 -0.92 2.19 -0.24 -2.81 > 830.001 > 226.7 > 2 5 10 $$$$