57209727 -OEChem-03292404533D 35 35 0 1 0 0 0 0 0999 V2000 -1.0742 3.6483 -0.3395 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8360 -0.8253 0.3855 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2324 0.2280 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5594 -0.2768 0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9646 -0.4428 1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4275 -0.9101 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3082 -1.1053 -1.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0516 1.5063 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7689 -1.3797 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3619 -0.7307 0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6036 -1.2185 -1.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6407 -1.0871 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2334 2.0790 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6535 -1.9711 -0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 2.4857 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 -1.7804 0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1135 0.4976 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3661 -1.0241 1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8043 -1.0190 2.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9227 0.6062 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9029 -1.7617 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6050 -0.1826 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5609 -1.2548 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6019 -2.1318 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2921 -0.5374 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1709 -0.6279 1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9010 -1.4374 -2.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6629 -1.2778 -0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0923 1.4158 -0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0958 2.3874 -1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5147 2.9653 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1730 -2.8354 -1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6062 -2.3016 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8673 -1.2315 -1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1543 2.1265 0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 3 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 10 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 11 2 0 0 0 0 7 23 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 2 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 M END > 57209727 > 0.6 > 1 11 29 56 44 23 18 47 22 41 46 31 35 6 27 20 55 59 52 39 45 54 50 61 57 14 24 33 60 48 21 5 16 49 10 13 42 53 2 43 8 9 58 28 32 3 36 40 17 38 37 19 30 25 51 26 15 7 12 34 4 > 17 1 -0.57 10 -0.29 11 -0.15 12 -0.15 13 0.14 15 0.5 2 0.28 23 0.15 26 0.15 27 0.15 28 0.15 3 -0.28 35 0.06 4 0.14 5 0.14 7 -0.29 8 -0.12 > 5.4 > 5 1 1 acceptor 1 13 hydrophobe 1 14 hydrophobe 4 3 4 6 9 hydrophobe 6 2 5 7 10 11 12 rings > 15 > 0 > 1 > 0 > 1 > 0 > 1 > 1 > 0368F37F00000001 > 22.9817 > 25.373 > 1 1 17616255118800686333 10989021 7 18411423946405353457 116883 192 18412545379952539653 12138202 97 17979073782362783356 12553582 1 18335433360900175491 12707595 3 18189058749586134715 13083527 12 18337661027218530896 14004458 79 18336835169384488581 15309172 13 10735881655658275003 15501101 241 17632296799875788170 15848700 24 18412257363445302871 15906896 17 17754473265239442609 16945 1 18192995915592947368 17357779 13 18200296763333037349 18380122 1 18059565872042350370 20097449 115 18409449215190337585 20339313 130 18339086011641928251 20361792 2 18410862087679755803 20645477 70 18193833971793733903 20671657 53 18409728504181935299 20711985 327 18412546548041167339 20711985 344 18263650567300965939 20871998 22 18342177773629907611 21296965 67 18410570704065494891 21524375 3 17178566567722227664 22112679 90 18268175130795947281 22620623 9 18126302855913742253 23402539 116 18408601431532872766 23419403 2 17898819544046692044 23557571 272 18270403772404045336 23559900 14 17694221068142778230 23598291 2 18271820072356480683 2748010 2 18337659901921365921 276578 36 9655586205148090755 3060560 45 17910962662122119029 6442390 28 17407133058021690209 7364860 26 18054227906250736945 81228 2 18265063439774449625 81539 233 17755865564487151852 88987 49 18047755901726294316 > 302.82 6.43 2.94 1.15 4.73 3.63 -0.03 -5.97 0.52 1.53 0.74 -0.61 -0.35 -0.06 > 600.999 > 178.1 > 2 5 10 $$$$