60193513 -OEChem-05032422053D 49 52 0 1 0 0 0 0 0999 V2000 -4.2701 -0.7062 1.5762 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2609 -2.8984 1.3825 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6897 1.8531 -1.0608 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2151 0.1341 0.9797 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8047 1.4744 -2.1617 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1936 -0.7100 1.5650 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1992 0.0078 0.6449 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2535 1.2603 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2826 1.0522 0.3551 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7455 1.3954 0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1060 0.9593 -0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5827 0.1358 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 -0.7534 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4779 -2.1689 1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5721 1.2863 -1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7950 -0.8285 -0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4425 -1.3751 -1.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3199 -1.5252 -1.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7031 -0.1906 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 -2.0718 -2.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4636 -2.1469 -2.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1207 1.1258 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1604 -0.9103 1.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9955 1.7225 0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0353 -0.3136 2.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4528 1.0028 2.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1742 3.1892 -1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0405 -0.4948 2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5629 0.4833 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7306 2.2126 0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1746 1.9746 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1597 2.3962 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3238 0.6602 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2317 -0.0734 -1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0902 1.6658 -1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9658 -2.3864 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -2.5583 2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5229 -1.3305 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4771 -3.8348 1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3940 -1.5937 -1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5841 -2.5519 -3.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8720 -2.6884 -3.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8447 -1.9371 1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3643 2.7388 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3911 -0.8738 3.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1339 1.4663 2.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 3.6170 -2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2605 3.2164 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8414 3.8115 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 1 0 0 0 0 2 39 1 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 15 3 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 60193513 > 0.8 > 2 14 12 16 15 13 6 11 10 4 1 8 17 5 7 9 3 > 39 1 -0.57 10 -0.2 11 -0.2 12 0.63 13 -0.11 14 0.28 15 0.38 17 -0.15 18 -0.15 2 -0.68 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 3 -0.36 30 0.1 32 0.1 33 0.1 34 0.1 35 0.1 38 0.15 39 0.4 4 -0.51 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.56 6 0.22 7 0.11 8 -0.1 9 0.41 > 7.4 > 8 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 4 4 6 7 9 rings 6 13 16 17 18 20 21 rings 6 19 22 23 24 25 26 rings > 27 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03967AE900000002 > 99.5582 > 40.598 > 10764073 3 16085836800775466691 11582403 64 18198319836931251867 11725454 13 18269821082390730171 12403259 327 17894911841045511384 12633257 1 17967807280171289392 12714826 92 8213877950046865579 12788726 201 17908696581231671967 12969540 114 17274550930691996203 13583140 156 17823114779586543692 14955137 171 16413249425267177294 17818456 19 16009030515165393445 1813 80 14201113496756992498 18981168 100 17560532823288165566 20600515 1 18041003951091710621 20715895 44 18188765034053071449 21756936 100 17829896791494901956 22149856 69 17775300369966263971 23559900 14 18264224551015256214 238 59 17202783526272630710 345986 75 11530747215733266597 4340502 62 17561080298448065079 469060 322 17558542767276988015 474 4 17275096232830565512 495365 180 17917440791074616270 59755656 520 17346584297236171468 6034566 193 17844522421119107640 633830 44 18268445550869534409 70251023 43 16843342085584053831 > 528.08 9.27 2.74 2.46 7.65 1.8 0.1 -7.21 1.08 -2.04 -1.4 -0.71 0.15 0.55 > 1150.131 > 285.8 > 2 5 10 $$$$