58632545 -OEChem-04242417123D 58 61 0 1 0 0 0 0 0999 V2000 0.2945 2.5405 1.4908 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6640 0.6716 -2.2537 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3246 2.5671 1.4028 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2641 0.1802 -3.3169 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7010 -2.0483 -1.7656 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6219 -1.8263 -2.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5596 2.6334 -0.1566 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2517 -0.4462 2.4568 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1995 -3.1207 -0.5261 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7563 -3.1499 1.1886 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0886 1.4902 0.2068 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4876 -3.4605 0.8913 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5977 1.3899 -0.1769 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9559 1.5431 -0.3575 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2432 1.4157 0.6134 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6495 0.3292 -1.3095 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3849 1.7287 0.2492 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7811 1.2090 0.7981 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8912 0.3461 -1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 0.2941 -2.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9619 -1.0730 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0461 0.4006 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8405 -0.2131 1.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7257 -0.7054 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3032 2.4419 -0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7558 -0.7559 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4552 -1.3424 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0128 0.3288 1.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1066 2.8299 -0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1429 1.3570 1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4345 -1.9516 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6497 -2.7300 0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6709 -0.8676 1.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3829 -2.0060 1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6607 2.3825 -0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7672 2.4492 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1343 0.5214 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 1.8636 1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9060 3.4297 -1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4407 1.8625 -1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3589 3.3437 0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7515 -0.0443 -2.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9263 3.4134 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2708 1.2065 2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1254 3.0976 -0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7651 3.5975 0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 2.9002 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0998 1.7116 0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3334 0.3129 1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9379 1.9351 2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5654 -1.6341 -2.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9119 -1.6889 -2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1285 3.0874 -0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4122 -0.9076 2.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9058 -2.9305 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5877 -3.0723 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4901 -4.4312 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7676 -3.8242 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 41 1 0 0 0 0 2 16 1 0 0 0 0 2 42 1 0 0 0 0 3 17 1 0 0 0 0 3 43 1 0 0 0 0 4 20 2 0 0 0 0 5 21 1 0 0 0 0 5 51 1 0 0 0 0 6 24 1 0 0 0 0 6 52 1 0 0 0 0 7 25 1 0 0 0 0 7 53 1 0 0 0 0 8 23 2 0 0 0 0 9 31 1 0 0 0 0 9 58 1 0 0 0 0 10 32 2 0 0 0 0 11 18 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 32 1 0 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 18 23 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 21 27 2 0 0 0 0 22 26 2 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 2 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 34 2 0 0 0 0 33 34 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > 58632545 > 0.8 > 4 10 8 1 6 7 3 9 5 2 > 45 1 -0.68 10 -0.57 11 -0.81 12 -0.8 14 0.14 15 0.28 16 0.48 17 0.42 18 0.33 19 -0.12 2 -0.68 20 0.49 21 -0.06 22 -0.14 23 0.49 24 0.05 25 0.28 26 0.03 27 0.03 28 -0.15 29 0.27 3 -0.68 30 0.27 31 0.08 32 0.62 33 -0.15 34 -0.15 4 -0.57 41 0.4 42 0.4 43 0.4 44 0.15 5 -0.53 51 0.45 52 0.45 53 0.4 54 0.15 55 0.15 56 0.37 57 0.37 58 0.45 6 -0.53 7 -0.68 8 -0.57 9 -0.53 > 3.6 > 20 1 1 acceptor 1 1 donor 1 10 acceptor 1 11 cation 1 12 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 donor 6 13 14 15 16 19 20 rings 6 13 16 18 21 23 27 rings 6 14 17 19 22 24 26 rings 6 22 26 28 31 33 34 rings > 34 > 5 > 1 > 0 > 0 > 0 > 1 > 168 > 037EA96100000004 > 120.1809 > 101.702 > 10675989 125 17480298964081210521 10863032 1 18410570652378454052 11421498 54 17898602948729741181 11578080 2 18040989601231552477 11595378 159 18341337789891047575 11640471 11 12967129363779482469 12156800 1 16027338903675161364 12160290 23 15768055091021929788 12363563 72 15430029976426314671 12422481 6 17914872307144907994 12553582 1 18264785426937115583 12596599 1 16153720820868739873 12633257 1 18130233640464816691 12892183 10 18335424573301557331 12930653 34 18409161129963682572 13140716 1 18267027158999071995 13224815 77 18261111884967376497 13583140 156 18340476829105217697 13726171 33 17770819816205612624 14223421 5 18342748403069068519 14341114 328 18269280238586625392 14787075 74 18053386779792308100 14856354 85 18124318461328557830 14955137 171 17631185258430134312 17349148 13 17241052114339842320 17809404 112 15792273969291357643 17974551 9 17972049045654334643 1813 80 16877949321537223239 18981168 100 14836113399132403550 20600515 1 17190695297857829918 20775530 9 17751358369930717155 21033648 29 15267069172046368587 21421861 104 18337121123932824811 23559900 14 18264777558071628812 3797600 57 18130791217356069928 392239 28 18267301130641634098 460360 51 18333730187529142301 463206 1 17682682075418273307 469060 322 18193260013190033241 6287921 2 18334297552461693218 7097593 13 18410854330609804833 > 631.05 8.93 3.59 2.2 1.16 1.41 -0.93 -0.37 4.45 -0.22 0.71 -0.4 0.2 -0.33 > 1397.961 > 330.6 > 2 5 10 $$$$