69145523 -OEChem-04232413263D 34 36 0 0 0 0 0 0 0999 V2000 3.6895 -1.7725 0.0101 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0733 -2.2507 0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8287 1.2899 0.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5750 1.7722 -0.0603 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 -0.0520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9221 -0.9860 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3435 -0.5355 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 -1.8284 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2550 -1.2012 -1.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2594 -1.1918 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1189 -0.1025 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9531 0.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9253 -1.6225 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9297 -1.6131 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0354 -1.3371 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3954 0.4824 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0719 2.0760 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5002 0.9728 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4850 1.8766 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 2.6650 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1285 2.6893 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8585 -0.9368 -0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8582 -0.9311 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7594 -1.0424 -2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7671 -1.0256 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 -1.7885 -2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4190 -1.7718 2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2941 -0.1269 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1836 2.7014 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4636 2.3495 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4288 3.7479 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2148 2.8043 0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7624 3.1548 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6892 3.1709 0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 18 2 0 0 0 0 5 12 1 0 0 0 0 5 15 2 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 18 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 10 14 2 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 17 20 1 0 0 0 0 17 29 1 0 0 0 0 19 20 2 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > 69145523 > 0.8 > 1 49 19 36 39 48 16 35 41 3 27 31 51 38 14 20 17 37 25 46 23 45 32 43 40 18 29 8 7 5 15 12 13 21 4 22 44 11 10 6 47 2 9 42 33 26 24 30 50 34 28 > 29 1 -0.08 10 -0.15 11 0.04 12 0.23 13 -0.15 14 -0.15 15 0.44 16 -0.15 17 -0.15 18 0.66 19 -0.15 2 -0.15 20 -0.15 21 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.43 30 0.15 31 0.15 4 -0.57 5 -0.57 6 -0.14 7 0.2 8 0.08 9 -0.15 > 5 > 4 1 4 acceptor 5 1 5 11 12 15 rings 6 11 12 16 17 19 20 rings 6 6 8 9 10 13 14 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 041F13B300000001 > 49.6946 > 20.369 > 10411042 1 17618222806655238094 11370993 144 18113898273467722602 12107183 9 18264479595027179730 12633257 1 16153992451284373335 12788726 201 17274546416977307001 13103583 49 12685092536779994765 13402501 40 18408603660526168205 13785724 45 17906448832221318218 14251751 18 9943811084010507417 14251764 38 18270125604125469505 14251764 75 18343032077301962065 14790565 3 17758123979395219492 15142526 21 18259983794817448883 15163728 17 17559974155390732085 15196674 1 18410574002341876327 15238133 3 18041008349164297100 15510800 12 11455589020759856597 15519825 34 16588607412814558433 16760501 71 18408892832563938113 17810953 82 18408889512047933188 17834072 32 18411982472431599092 17959699 21 18341331175535786970 18335252 114 18269548343551663901 193927 3 11458413622833201802 20157964 124 18341332206444248791 20511986 3 17774992532116143914 20715895 44 18340204089964951521 21033648 29 18340482391356567072 21304253 335 18334863813491567045 21315764 268 18189330182702259141 21421861 104 17822556232765905066 21475661 188 18334014977640350113 22289505 5 18272937111761407964 23227448 37 18412263969358081959 23402655 69 18272086128121017382 23559900 14 18341050723041634098 245318 6 17897180206269054685 268830 7 18187912980759523906 270888 7 18410572898546233521 2838139 119 18339073788296963685 2916195 48 18260551096142108579 335352 9 18410856552052331126 3472631 163 18343582928268369101 465052 167 10665236929650683307 474 4 18409446985807217203 5104073 3 17967529081927727978 56616090 13 18409446973381049907 5718773 13 10519715457956475852 57724786 102 18113899403365686716 59124914 9 18408884049207871568 59682541 35 18187379727428260833 633830 44 18409442579123662598 636775 72 17837487815436428632 7288768 16 18040433338657787475 76465 3 9439403536309761407 7970288 3 9222140026056513932 > 413.43 13.89 3.04 0.89 5.76 1.39 0 12.49 -0.06 0.27 0 0.46 -0.4 -0.03 > 886.674 > 229.6 > 2 5 10 $$$$