57288512 -OEChem-03282405593D 45 45 0 0 0 0 0 0 0999 V2000 -3.3643 -0.7718 0.4402 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8829 0.0876 -0.8577 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.0360 -1.1845 -0.9920 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7564 -1.9763 0.9868 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3527 -0.0274 1.2048 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5871 -1.7573 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7795 0.3931 0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2258 0.7634 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0957 -2.0184 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9040 -2.5084 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5274 -2.2255 -1.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 1.7671 0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8357 -0.7046 0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7775 0.3601 1.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 2.1318 -0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7972 -0.1298 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0834 0.3453 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3236 2.6070 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0202 3.1347 -0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3467 1.7139 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5418 -2.9727 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3869 -1.3836 1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8668 -2.3154 1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6798 -3.4521 -1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5969 -1.9949 -1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4244 -2.8924 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1125 -3.0286 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 -2.6702 -2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0985 -1.4665 -2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2163 1.8600 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7701 2.5876 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9817 1.9416 -0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5685 -0.3057 1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5616 -1.6079 1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4661 -0.8733 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8244 -0.5308 2.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 0.6883 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 1.1026 2.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7659 -1.1954 -0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5427 3.6707 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2938 3.7125 -0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9105 2.7375 -1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6087 3.8498 -1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3417 2.1068 0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7700 -1.8406 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 17 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 45 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 M END > 57288512 > 0.6 > 1 2 > 18 1 1.49 15 -0.14 16 -0.15 17 -0.01 18 -0.15 19 0.14 2 -0.35 20 -0.15 3 -0.68 39 0.15 4 -0.65 40 0.15 44 0.15 45 0.5 5 -0.65 6 0.17 7 0.17 8 0.01 > 4 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 4 1 3 4 5 anion 4 6 9 10 11 hydrophobe 4 7 12 13 14 hydrophobe 6 8 15 16 17 18 20 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 036A274000000001 > 137.9527 > 35.577 > 10064457 181 17703789283734163042 10165383 225 17916583279933255800 10366900 7 18272647982498965307 10906281 52 18334584576741644669 1100329 8 17832984228223876580 11680986 33 18267866090613785221 12011746 2 18337105773920084244 12382932 28 18336825290775084633 12553582 1 18335717056474698061 12633257 1 18050278172588977952 13140716 1 18049165758937551041 13224815 77 18343017791918189367 13294875 104 13730724181668384898 14178342 30 18340210695904415937 14223421 5 18340483365992220360 14251745 187 18266739074141727802 14252887 29 18336276703429385995 14787075 74 17460032010138217160 14790565 3 17976833304078538244 15219456 202 18199464364063368388 16945 1 18335710484810777317 17834072 14 18334846217516801293 19049666 15 17838615557017901752 20600515 1 17822296777152798229 20645477 70 18116710914722021237 20905425 154 18267021661430598070 22802520 49 18124880053623874716 23184049 29 18118400640207130106 2334 1 18336831879444580493 23388829 49 18341042034084865437 23402539 116 18335408058978412858 23526113 38 17192347833548150430 23557571 272 18336824174072960288 23559900 14 18267580195988632708 2748010 2 18267299841903505933 3286 77 17489012855686195738 495365 180 17628894769350157569 568465 68 17916567753515327528 7364860 26 18338811111959688229 81228 2 18190467060719674241 84936 31 16916787306340866878 8809292 202 17906739107115590838 9709674 26 18196644099495145461 > 401.68 6.31 3.25 1.37 3.52 0.89 -0.16 -1.91 -1.87 -0.67 1.03 -0.4 -0.33 0.72 > 793.548 > 241.1 > 2 5 10 $$$$