36159 -OEChem-03292409403D 23 24 0 0 0 0 0 0 0999 V2000 -1.5868 -3.3411 0.0178 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0978 0.5397 -2.9623 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.7366 3.1407 -0.1286 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.0886 0.9320 1.1261 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 0.9799 1.7673 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.2265 -1.0206 -1.0125 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9892 -0.5783 -0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3580 -0.5583 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9188 -1.4751 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2403 0.7835 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3183 0.1636 -1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5442 -0.8213 0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4568 1.2618 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1354 -0.9968 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4046 0.3718 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4651 0.6223 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 -0.3627 1.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6514 0.3591 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5057 1.4743 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8147 -1.3902 1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8726 -1.6939 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2151 1.1854 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 -0.5782 2.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 3 13 1 0 0 0 0 4 15 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 M END > 36159 > 0.6 > 1 11 4 2 12 6 14 8 9 5 13 10 7 3 > 23 1 -0.11 10 -0.15 11 0.11 12 -0.15 13 0.11 14 -0.15 15 0.11 16 -0.15 17 -0.15 18 0.11 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 23 0.15 3 -0.11 4 -0.11 5 -0.11 6 -0.17 7 0.08 8 0.08 9 0.11 > 2 > 8 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 acceptor 6 7 9 10 13 14 15 rings 6 8 11 12 16 17 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00008D3F00000001 > 53.0122 > 40.599 > 11132069 177 18343028791698627909 11543360 7 15410607052652054557 11796584 16 11604190164900694672 12173636 292 18411134693580350077 12251169 10 18186517700392658132 12403259 415 18200316498444355741 12507560 40 18337946780035097602 12553582 1 17833568060139862887 12633257 1 18412257367587374248 12730499 353 16271932631326909623 12788726 201 17754758326725524251 12892183 10 18041552529757161480 13140716 1 18192715763787722465 13538477 17 18187650257551843191 13583140 156 17702077344773340058 13764800 53 18202006525204435995 13965767 371 17537718793919246964 14178342 30 18334853952621604002 14341114 328 17967823763960352945 14787075 74 16454915808663270142 15842332 3 17605844835250468054 16945 1 18410299137673476735 18186145 218 17703234992555882957 18219364 16 16343421842378273178 19050596 39 17895195536187842152 19862831 5 12319730379961689528 200 152 16588572205949442339 20510252 161 18342182116221730201 20600515 1 18341056314846070557 20645477 56 18272653445602316200 20715895 44 17316471800899918901 20739085 24 16805323284757488844 20871999 31 9799694805108085739 21486144 27 17203618072761936685 21650355 55 18265326403563654395 22112679 90 18042690678879252647 22149856 69 18049181977874388521 231179 274 17131829902465566018 23402539 116 18199175352021025015 23402655 69 14333412241858854280 23557571 272 17986690335531291046 23559900 14 18199487518153206966 23598291 2 17603877692931226510 25 1 15769776879482179918 26918003 58 16153422853027630521 27216 239 17702653500938540171 31174 14 15068629322149878846 3286 77 14779270803928517421 350125 39 18122357778498100407 4072396 5 18040440950157363785 633830 44 17058939849234460985 6992083 37 17821997710317188462 7097593 13 17822846468642501362 7615 1 17750796742942559198 77492 1 17749676310513292470 7808743 9 18340210790420212968 81228 2 18199188571740477319 > 394.27 9.14 2.64 1.93 2.07 0.72 1.11 -4.43 -5.26 -3.3 0.01 2.66 -0.48 0.03 > 774.574 > 248.3 > 2 5 10 $$$$