57169289 -OEChem-05102408203D 45 47 0 0 0 0 0 0 0999 V2000 -1.3226 1.9522 -2.4627 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3666 -1.4784 -1.7878 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4718 1.8866 -0.4009 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2358 1.7644 0.7010 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1775 -0.8357 0.4727 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2786 0.1233 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3348 0.0695 1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6122 -0.4726 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1168 0.6310 0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9664 0.7384 -1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6873 1.3293 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6503 1.3834 -1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7718 -0.6425 2.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7971 -1.7918 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7003 0.2779 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4773 1.1119 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0704 -2.3608 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9736 -0.2909 0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9439 -0.1863 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9326 0.5838 -0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2553 0.9907 1.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1586 -1.6102 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1659 -0.0652 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 0.3417 1.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7946 -1.4239 -0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1309 -2.0259 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4582 0.5532 1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6463 0.7922 -2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9940 -1.6949 2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9965 -0.6252 3.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6618 -0.1695 2.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9592 -2.3909 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5730 1.3073 0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2144 -3.3881 -0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8209 0.2932 0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9277 2.1545 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3527 0.6599 -1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9113 1.3974 2.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1499 -2.0532 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4510 -0.4481 -1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0844 0.2545 2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6846 -0.8831 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0025 -2.7794 0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8063 -1.2422 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5694 -2.5019 -1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 25 2 0 0 0 0 3 4 1 0 0 0 0 3 11 2 3 0 0 0 4 16 1 0 0 0 0 4 36 1 0 0 0 0 5 19 1 0 0 0 0 5 25 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 15 18 2 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 17 34 1 0 0 0 0 18 22 1 0 0 0 0 18 35 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 20 37 1 0 0 0 0 21 24 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 57169289 > 0.8 > 1 14 5 15 13 7 2 8 9 16 6 12 4 3 11 10 > 39 1 -0.57 10 -0.14 11 0.44 12 0.56 13 0.14 14 -0.15 15 -0.15 16 0.1 17 -0.15 18 -0.15 19 0.12 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.57 26 0.06 27 0.15 28 0.15 3 -0.49 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.46 40 0.15 41 0.15 42 0.37 5 -0.55 6 -0.03 7 -0.14 8 0.03 9 -0.14 > 5 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 16 19 20 21 23 24 rings 6 6 7 9 10 11 12 rings 6 8 14 15 17 18 22 rings > 26 > 0 > 0 > 0 > 1 > 0 > 1 > 18 > 0368558900000001 > 92.4372 > 40.602 > 10 15 14908177564886960946 10674148 151 18113336379844375289 10692045 39 12247137272781097284 12166972 35 18412545435650139984 12596602 18 17417808486845206483 12616971 3 16200141115103640192 12760667 363 18259707791665937753 12895836 83 11963389665480487401 12895837 130 8069729798329147538 13533116 47 17916864737339674672 13540713 5 16155655845027156472 13668630 136 18411981356157080490 13673619 4 18408603656310172940 13685833 64 18273214192844117600 13690498 29 17894907404080700356 13782708 43 18410287029796490278 13911987 19 15647049365988746563 14123256 34 18334577962064468083 14294032 229 17315345939494898805 14347332 77 17604694586920563248 14420673 8 18413108381598757079 14556957 393 15936696964825184182 14767858 380 16298103181263420632 14849402 71 15769190857708354594 14931854 50 16009027263806409082 15183329 4 16008744706218397473 15198563 99 16805874118312763733 15238133 3 12247673911917271882 15352257 5 18412546496465013342 15510800 12 18336560385803931315 16994733 274 8070037649016605527 18643901 69 18260833669908026966 20554085 129 11312057621522790701 21150785 3 14129059222939845915 21307412 95 17894633695017076067 21403212 168 16056881304287824477 21792934 111 14476698381594113883 22224240 67 12607408797740958725 23522609 53 18042431091410089957 23559900 14 16950851430431058404 23569917 315 18264491866672572447 23569943 247 18114172000724664379 23576562 1 15575846200308909871 3004659 81 17603302669903889348 3178227 256 17489866034572124942 34797466 226 18113900490219668420 4107672 100 17677044630188872357 437815 12 18335140907913073169 465052 167 17989207053913844084 504579 68 16008751299621269210 5104073 3 14979136686194122291 54039377 194 18130511851983807406 543368 44 8646778790086588787 57307002 29 15574715854530511715 5937810 71 13262669306260769311 59755656 215 18408041793052263882 6058803 2 15939478626650057552 636775 72 9511458926824485286 86090 222 18201166477321596534 999808 66 18059855039447939350 > 508.39 21.25 2.04 1.69 13.79 0.62 0.01 17.93 0.54 0.3 0.58 0.42 -0.52 1.47 > 1100.983 > 277.2 > 2 5 10 $$$$