53957771 -OEChem-12061804013D 59 63 0 1 0 0 0 0 0999 V2000 5.7409 -0.1963 -0.8232 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9622 2.0704 -0.4933 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 0.5961 -0.3161 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7387 -0.5116 0.1790 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6845 0.3931 0.1744 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2457 -1.0232 -0.0824 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2173 -0.2753 -0.3171 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6428 1.1588 0.1322 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1761 -1.9031 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2355 -2.1049 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5075 -1.0528 0.8303 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2770 2.0045 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 0.6246 1.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7132 2.2407 -0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0690 -0.2968 2.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1865 -1.2861 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1141 1.4735 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5818 -1.2491 -1.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3214 -0.4574 -1.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6661 -0.9849 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0393 0.4460 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7377 -0.4011 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7601 -1.1760 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0685 0.8855 0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3495 1.0255 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7252 0.5382 -1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7700 -0.4547 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3035 1.1240 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5453 1.2001 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 -2.0592 -1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8141 -2.6868 0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1643 -2.1290 1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5972 -3.0989 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7707 -2.0826 1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6255 2.7585 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 2.1671 1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 0.3953 2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1695 1.6734 1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 2.2725 -1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0358 3.2281 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2475 2.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 -1.0169 2.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0150 -1.2832 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9841 -2.3071 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2917 1.5122 -1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3684 2.4676 0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0710 -2.2180 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6852 -1.2394 -2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2379 -0.4681 -1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6056 0.1606 -2.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3120 -0.2006 -2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1407 -1.4984 -2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2816 -1.6805 0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9100 -1.1688 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0757 0.6452 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9954 0.5587 1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2325 -1.9345 0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3816 -1.6407 -1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5415 1.7057 0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 25 1 0 0 0 0 2 25 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 26 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 28 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 M END > 53957771 > 0.8 > 1 5 3 2 6 4 > 8 1 -0.43 11 0.14 2 -0.57 22 -0.28 23 0.42 24 -0.14 25 0.71 59 0.15 > 3.6 > 6 1 2 acceptor 5 1 22 23 24 25 rings 5 5 6 11 13 15 rings 6 3 4 5 6 9 10 rings 6 3 4 7 8 12 14 rings 6 7 8 16 17 20 21 rings > 25 > 6 > 1 > 0 > 0 > 0 > 1 > 1 > 0337548B00000001 > 72.992 > 30.649 > 10366900 7 18201706346125127713 10498660 4 18335696083722396557 10670039 82 18260553277964760132 10759866 29 18261949635692748594 10906281 52 18338815467230196825 11488393 25 17558847095284421478 11578080 2 14187922600330684561 11796584 16 13470680447398414284 12011746 2 18343016688433276049 12166972 35 17240487992155618948 12236239 1 17603586300769397467 12390115 104 18200604583655433481 12403259 415 17988634211970277921 12467345 10 18260269676541407300 12596602 18 17530681000694282665 12788726 201 17988079963721052897 128620 24 18187363207649332517 12916748 109 18407761439156222098 13224815 77 18336822005536312907 13533116 47 17168137885154261514 13583140 156 16443062820229044785 13631057 29 17023754557996469067 13726171 33 18337111155283017849 14341114 328 17967809436065244825 14528608 73 18334576845636656716 14787075 74 18411416215696173411 14790565 3 18411141329052153873 14840074 17 18040439892778173581 15183329 4 15985108504682256798 15196674 1 18410011013739043611 15575132 122 18114458981369198597 15788980 27 17846494824777775502 1601671 61 18202562869308277873 17349148 13 11386371421915896891 18186145 218 16702006600089000435 18608769 82 18341335587085040979 19377110 9 17749096786465653584 19784866 170 18411700955191017667 20511986 3 17313372414716350583 21033648 29 18201709687003198443 21267235 1 18411422843511478819 21521721 280 18342184392053003586 221357 26 17989202637901629873 23227448 37 18263927812209786596 23352939 185 18201727275100452008 23402539 116 18411415115878727079 23522609 53 17987822776795294721 23557571 272 18341336604269122901 23559900 14 18053658080155330086 23569943 247 13613425588368122396 2838139 119 18334851749815025964 296302 2 17603863377826223627 3004659 81 18342459197842672046 345986 75 11887408919597217310 34797466 226 18272379684835554644 350125 39 18411983568044431241 4325135 7 18259705605327123989 4340502 62 16153427246436218394 474 4 17313109695993969948 5104073 3 18337105666160767712 53794403 172 17972041598593630476 542803 24 18412542102654888411 5486654 2 18334859441399514467 58260988 393 16878225260407071941 59755656 215 17775569715069061919 59755656 520 17022901281360253370 7495541 125 18060132142042207048 > 502.75 13.19 2.05 1.26 2.5 0.35 0.14 3.18 -1.62 -0.26 -0.18 0.44 -0.17 -0.04 > 1084.191 > 275.5 > 2 5 10 $$$$