56643000 -OEChem-04192409053D 39 42 0 0 0 0 0 0 0999 V2000 -2.6638 2.2916 0.2248 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7074 -2.6349 -0.4524 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7163 -0.9637 -0.8932 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2811 -2.0256 1.4523 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0779 -0.5878 -0.3635 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 0.9270 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2596 -0.3166 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1163 -0.0015 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6068 -1.2859 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2139 1.1615 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1559 -1.5039 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1506 2.0805 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4985 0.1905 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4775 -2.3816 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6666 2.5019 1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4892 2.7599 -1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3633 -0.9027 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8536 -2.1869 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7659 -1.4294 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5213 3.6029 1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3440 3.8608 -1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8600 4.2823 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2065 -1.6196 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1825 -2.3669 0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3681 -2.1563 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0320 -1.2956 -0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9211 1.1822 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1046 -3.3932 -0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6398 0.0772 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 1.9827 2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0950 2.4439 -2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4349 -0.7521 0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5277 -3.0375 -0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 3.9310 2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6078 4.3899 -2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5256 5.1394 0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0601 -2.9868 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3453 -2.5788 0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5842 -0.8482 -1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 19 2 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 29 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 15 20 1 0 0 0 0 15 30 1 0 0 0 0 16 21 2 0 0 0 0 16 31 1 0 0 0 0 17 18 2 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 23 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 25 26 2 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 M END > 56643000 > 0.8 > 1 6 3 4 5 2 > 39 1 -0.57 10 0.47 11 0.47 12 0.03 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.71 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.05 24 -0.15 25 -0.15 26 -0.01 27 0.15 28 0.15 29 0.37 3 -0.28 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.54 6 -0.01 7 0.12 8 0.09 9 0.09 > 4 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 5 3 23 24 25 26 rings 6 12 15 16 20 21 22 rings 6 6 7 8 9 10 11 rings 6 8 9 13 14 17 18 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 03604DB800000001 > 82.3549 > 45.698 > 10050765 1 18267020743099023767 10369192 42 17414402252279641784 10411042 1 18410854347795442367 10675989 125 16606311370819359637 1100329 8 18340211791353288969 11045515 52 18260831441041624268 11049842 53 17541104598791883964 11578080 2 17750492079326719613 11680986 33 18263927824825663075 11963148 33 17475227381067733951 12160290 23 17551202113752923464 12236239 1 17968100772393004886 12422481 6 17981287318750913400 12553582 1 18336814313018374931 12788726 201 18044653092682016730 13140716 1 18268706121792146016 133893 2 18193298470416956985 13540713 4 18189042265949571183 13540713 5 18129104601485500031 13590594 115 18336555932291681809 138480 1 18410572924453115880 14028597 1 17486236670325250944 14068700 675 18130490956524637725 14787075 74 18114188514335586418 14955137 171 18196119692868349923 15042514 8 18194962929115709602 15439362 3 18191585457139452277 15664445 248 18270977799099800782 15927050 60 17836651094985730158 16719943 64 17545320143784578900 17492 89 18194962074903079547 17980427 23 17846502487521846305 1813 80 18271815604962901534 18336668 15 18186807954704723476 20028762 73 16252799256235349070 20101258 96 18335150764915323353 20600515 1 18057616373169835492 20642791 178 18263943080608001397 20642791 35 18268154334764441764 21029758 27 18336549335010560967 21033648 29 17202465741716623331 21049683 271 18188501266661526420 22182313 1 18043786845239253573 22311459 1 18411418368124180735 2297311 6 18199476476378078334 23352939 185 18272376382042328546 23366157 5 18116710909778337293 23419403 2 18189310498756034525 23557571 272 18128545860072632022 23559900 14 18339070584235289547 23566358 27 18194962065953747535 25147074 1 18129670824203883907 3178227 256 18121235195055551897 335352 9 18411418376708308279 3380486 145 18049455755446076609 350125 39 18410580591608198653 352729 6 17327721913036612063 43471831 8 17762895863304602605 4409770 3 17756414968266903901 469060 322 18267593407703694234 5104073 3 18197793279190668075 5385378 56 18124039193738378785 57527358 35 15326531989205752634 59755656 215 18123189262359668284 70251023 43 18336828688643076187 7164475 11 18119811314280188198 7364860 26 18269836587085544313 7399639 24 18059283255195598462 9981440 41 17472696304808918112 > 506.61 9.49 5.11 1.01 1.35 5.46 -0.08 -9.63 0.49 -4.35 -0.18 -0.72 0.42 -0.27 > 1140.739 > 264.8 > 2 5 10 $$$$