629096 -OEChem-03252315333D 44 48 0 1 0 0 0 0 0999 V2000 2.0465 0.3760 -1.6661 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9830 -1.6846 1.4934 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4732 -2.4162 -1.1286 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5345 -0.1690 0.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2048 1.3069 -1.0494 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1473 3.3184 0.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6109 -1.5907 -0.3502 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5631 -0.9406 -1.2761 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3671 -0.3806 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2015 -0.7938 -0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9669 -2.4124 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0088 0.6869 -0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0095 -1.1576 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8602 -0.2561 -1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 -0.0711 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3278 -0.2247 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2442 -0.9614 1.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 -0.4240 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 1.9346 -0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2030 0.3453 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3790 0.4272 -1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6115 0.6981 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9201 1.0311 1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5534 2.1038 0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7962 1.7664 1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5375 -0.5116 0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4467 -1.5286 -2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5094 -3.3275 0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7256 -2.7545 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 0.0236 -2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9438 -3.1494 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6253 -1.0538 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4065 -1.2242 2.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2978 2.7569 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6488 0.7998 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6754 1.1653 1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2405 2.6786 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4368 1.4008 2.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8479 2.0563 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5807 -0.1973 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2180 -1.0191 1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5138 -1.2392 -0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1307 1.5254 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7888 3.2578 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 3 31 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 22 1 0 0 0 0 5 43 1 0 0 0 0 6 24 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 9 12 2 0 0 0 0 9 16 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 30 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 23 2 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 19 24 2 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 35 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 629096 > 0.6 > 3 12 7 5 10 9 6 13 8 1 4 11 2 > 32 1 -0.36 10 -0.14 11 0.28 12 0.08 13 0.08 14 -0.15 16 -0.15 17 -0.15 18 0.14 19 -0.15 2 -0.36 20 -0.04 21 -0.15 22 0.46 23 -0.15 24 0.08 3 -0.68 30 0.15 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.28 43 0.4 44 0.45 5 -0.68 6 -0.53 7 0.42 8 0.42 9 -0.14 > 1.6 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 donor 3 22 25 26 hydrophobe 5 1 7 8 9 12 rings 5 4 15 18 20 21 rings 6 10 13 14 15 17 18 rings 6 2 7 8 10 11 13 rings 6 9 12 16 19 23 24 rings > 26 > 0 > 2 > 0 > 0 > 0 > 1 > 3 > 0009996800000003 > 76.0187 > 71.544 > 10319926 262 16009027246610897841 10498660 4 15841551903041828578 10554248 39 16843884145449790693 10670039 82 15913062992508970704 11640471 11 17917708058969483446 11796584 16 11819281070332398625 11954058 11 11530475610723076040 11961588 58 16056591110353234288 12107698 1 18200033915655771886 12236239 1 17775564213221132847 12403259 415 17748821891215017622 12422481 6 16660639644463772083 12596602 18 18341618097105977147 12633257 1 17096365197539863012 12895836 83 17203324575961060237 13533116 47 18188493466990548987 13692114 37 17240490251551627587 13911852 28 8502117156910216416 13955234 65 18190180092195339323 14170010 4 18201719519064585710 14251757 52 17988931029520086609 14251764 30 11531023154945701136 14461889 52 18261115231385685051 14849402 71 18334861611028080836 15061688 2 18341332318334678130 15183329 4 11671790360268770611 15210252 30 15769775784144239922 15238133 3 18115873065609067204 15342168 16 18342455988884553548 15475509 35 16154532200721222536 15840311 113 18269567040177890497 17349148 13 15719401629095711583 17492 54 16415204541693190272 17844677 252 18270408170524396449 17980427 23 17678736962987674646 19377110 9 18411130377381252311 1979834 28 17604156939004604363 20157964 124 18412543193697875095 20567600 234 18113901614989052677 20775438 99 10447343386160336300 20775530 9 11387455579432021976 21033650 10 14907640994232599954 21150785 3 17774992506615411293 21307412 95 11167951298397382445 21452121 103 18408601435684967046 21637258 2 10881670322022421780 21792934 111 16950558823948662133 21859007 373 16806708596151274621 22149856 69 18043276625253096091 22182313 1 16588854669169817959 22956985 138 14781211334630160699 23081809 10 16988841636783664119 23522609 53 10810475711616583647 23559900 14 17895773823607114894 23569914 152 10444317431776934689 23569914 2 17762851634265444265 270888 7 18198338658005827304 2838139 119 17917141810270636960 2916195 48 18333729126709383753 3004659 81 16343146818500405454 3472631 163 17845652676428594076 34797466 226 17988934374950865645 4072396 5 15430033253998220395 4340502 62 18261112984816965371 465052 167 14634873028579635234 474 4 18341330076229893944 474113 269 13985482830153402529 495365 180 18334581226403442066 5104073 3 17676771951663645921 54039377 194 8213603120408715112 58807428 26 16950557805017988202 6913067 236 16805317817185246431 70251023 43 17914629262876301958 7970288 3 10953998383078800280 8509985 295 14923946751503478631 960060 61 11743839179150611680 > 499.85 14.04 2.32 1.45 16.42 0.7 0.08 8.81 -2.64 -3.53 -0.38 -0.06 -0.12 0.49 > 1137.739 > 261.8 > 2 5 10 $$$$