5661014 -OEChem-03292403513D 30 31 0 0 0 0 0 0 0999 V2000 1.5963 1.8467 0.3044 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9240 -2.3178 0.3422 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4948 3.8506 0.2908 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1048 -0.0355 -0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9394 -0.4682 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8251 0.6230 -0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3829 -0.1877 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2534 -1.1082 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5582 0.4523 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 1.9471 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4278 -1.5769 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1120 -1.5108 1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7494 -0.2428 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4728 2.6369 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6146 -2.2874 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7734 -1.6213 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6943 0.6821 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9322 -0.8685 -1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3786 -1.1839 0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1566 0.3980 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8164 -0.4058 -0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0461 -1.9940 -0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6344 2.5751 -0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4475 -2.1474 -0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0452 -1.9675 0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3657 -0.6405 1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5910 -2.2371 1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6471 0.2862 0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6181 -3.3649 -0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7572 -3.2603 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 16 1 0 0 0 0 2 30 1 0 0 0 0 3 14 2 0 0 0 0 4 5 1 0 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 8 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 23 1 0 0 0 0 11 15 2 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 16 2 0 0 0 0 13 28 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 M END > 5661014 > 0.6 > 2 5 1 6 7 3 4 > 18 1 -0.23 10 -0.14 11 -0.15 13 -0.15 14 0.71 15 -0.15 16 0.08 2 -0.53 23 0.15 24 0.15 28 0.15 29 0.15 3 -0.57 30 0.45 4 0.14 6 -0.17 7 0.03 9 0.08 > 3 > 5 1 12 hydrophobe 1 2 donor 1 3 acceptor 6 1 6 7 9 10 14 rings 6 7 9 11 13 15 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0056615600000002 > 39.3484 > 25.398 > 10493431 412 17909822477181001624 108231 29 18335137579070708643 10967382 1 18339635758686319118 12032990 46 18338796715287399230 12532896 13 17044289771121388908 12553582 1 18341607114031167134 12824470 246 17387683917033416426 13140716 1 18268987588105237952 13533116 47 18265341788869920411 14787075 74 18186522146106244450 14790565 3 18049450532239213717 15422964 175 18268147565458607607 15475509 84 17987810605216583433 15501101 241 18261673778754540717 16945 1 18267850864827866988 193761 8 17546436139137289980 19591789 44 17688313808102546236 20645477 70 18191568943501538519 20871998 22 18411135822734742541 21029758 27 18411699859536566046 21041028 32 18341332210538736405 221490 88 18335420179618728255 2255824 54 18196938983528487717 2334 1 18340476807756728468 23559900 14 16976732487705652750 2748010 2 18196911345482789068 3091708 16 9212074026614627096 31174 14 18336261361922255429 33824 294 18121498218240133507 3421961 26 18410012173812879867 458136 41 17975421527000523997 5104073 3 18053931863283522890 54173680 148 17906732501461060286 5493415 88 18336539430684010151 57672749 33 18342454893420109601 58807428 26 17837470209800337048 7364860 26 18267304411928082525 81228 2 17907851808414080277 8809292 202 18119526539997908735 > 311.66 6.69 3.39 0.8 8.38 2.8 0.01 -6.14 -1.91 -2.21 -0.36 0.43 -0.1 0.44 > 659.23 > 175 > 2 5 10 $$$$