59192065 -OEChem-04192418533D 38 40 0 0 0 0 0 0 0999 V2000 6.0434 1.5613 0.7098 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0515 -1.8287 0.8987 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6026 -1.0530 -1.2159 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1612 1.5503 -0.4212 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8908 -1.7026 -1.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5206 -0.4655 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9942 -0.8356 -0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8479 -0.2604 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6135 -0.9283 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9927 0.8869 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2451 -1.1591 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6562 0.6638 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8835 1.3276 -1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4634 0.2403 -1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5498 -1.1060 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9643 -0.7045 1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4883 1.0455 -1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5747 -0.3008 0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0440 0.7749 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1695 -0.0230 1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2145 1.0889 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5661 1.2278 1.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0758 -1.9364 -2.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8486 -2.6578 -0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5188 -1.8149 1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 -0.5393 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8273 1.0842 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9625 2.2142 -1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0378 0.4607 -2.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1921 -1.9401 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9008 -1.5844 1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8496 1.8823 -1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9605 -0.5669 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0425 -0.3525 1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1296 1.6616 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3518 1.9556 2.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0370 0.2389 1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8046 1.3242 2.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 22 1 0 0 0 0 2 11 2 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 26 1 0 0 0 0 4 10 1 0 0 0 0 4 21 2 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 12 13 2 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 17 1 0 0 0 0 14 29 1 0 0 0 0 15 18 2 0 0 0 0 15 30 1 0 0 0 0 16 20 2 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 59192065 > 0.8 > 1 17 5 13 4 11 7 19 15 14 9 8 2 12 18 10 3 16 6 > 32 1 -0.36 10 0.31 11 0.54 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 -0.15 21 0.16 22 0.28 25 0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.73 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.62 5 0.44 6 0.09 7 -0.14 9 -0.15 > 5 > 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 6 4 8 10 16 20 21 rings 6 6 8 9 10 12 13 rings 6 7 14 15 17 18 19 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0387330100000001 > 70.3747 > 35.554 > 10 15 18187927317798104000 10319926 262 17822290141855704186 10670039 82 17916604050521913480 10692045 39 18337381644508436098 11128504 68 15554449582670160070 11646440 116 18341899601705048696 11724838 91 18335420209372334686 11796584 16 10015862072373202092 12236239 1 15574720205273755295 12403259 415 18337394837866779838 12596602 18 16226047816461582596 12616971 3 15574721321770528055 12633257 1 17458340884113682092 12730499 353 18059868241871828862 12760667 363 11891326539139365142 12925494 130 17608358048444050093 13533116 47 13984669174099966340 13673619 4 13334726922147455542 13685833 64 12396297063149054112 13782708 43 11675467161776179289 13955234 65 18057893454764657622 14123256 34 11891328721520906368 14211702 104 14779849186195462529 14251764 18 16588027931099009742 14251764 75 17983295117204581152 14341114 328 17676774253301580590 14366163 111 15626223502935150358 14528608 73 15267059233475928575 14681490 219 15697999643423557216 14840074 17 16487257664427842473 15188451 53 15864067697849973723 15238133 3 18261114110668057244 15475509 8 11455899061548078715 15575132 122 16128383619220988217 17349148 13 14707221989210080431 1813 80 13984662521433573246 18222031 100 13695873610322588134 18785283 64 18265622163480720517 193927 3 11458419120744813918 19784866 240 11530480008669262470 1979834 28 18411427189369270164 20871999 31 13398629454709447711 21150785 3 16272203103098593573 21307412 95 9367344859966910121 21637258 2 12468629530888597116 21792934 111 17604713253835037589 21859007 373 15793121568888046159 2215653 11 9655574080914109785 22849339 104 13110667394071709037 23016692 55 9799694809339560906 23559900 14 18043830704928692487 270888 7 17774151440170493080 2838139 119 17846488241241906544 2916195 48 18412263922039328707 3472631 163 17203043084395220068 34797466 226 17275112712846992197 3680242 22 17967821487706878505 465052 167 12035737500375463050 5104073 3 17968664792109118953 5374978 207 17676496037756869206 542803 24 15769777931575055167 543368 44 16917066672615066393 59682541 52 14907916976764024476 960060 61 12895353287567743966 > 431.05 17.1 1.66 1.49 1.49 0.06 -0.14 -8.32 -7.39 0.54 0.06 1.49 -0.12 1.58 > 942.278 > 233.5 > 2 5 10 $$$$