49790152 -OEChem-04232423253D 44 47 0 1 0 0 0 0 0999 V2000 -1.0128 2.9307 -0.0723 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0307 1.7210 -0.9974 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4906 -2.8433 -2.3229 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 3.9452 -0.6576 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0365 0.0639 0.6731 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4647 -4.1858 -0.7395 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1597 0.7443 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3348 1.7251 0.6568 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9071 1.6774 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3684 2.8884 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2714 1.4988 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5629 1.1836 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9001 0.2499 0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0397 2.5648 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 3.7497 -0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0701 -0.7519 -0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3357 0.0461 1.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6759 -1.9576 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1719 -0.7170 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9412 -1.1597 2.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1116 -2.1615 1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5077 -1.8170 1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9546 -0.3879 -0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8541 -3.0023 -1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6263 -2.5878 0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0732 -1.1587 -1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4090 -2.2584 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 0.2852 1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 -0.0388 -0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5651 2.0097 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1190 2.4904 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9624 4.5976 -1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5242 -0.2431 1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7267 -0.5856 -1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 0.8163 2.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2797 -1.3175 3.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5895 -3.0703 1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9061 -2.0847 2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7574 0.4471 -1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8878 -3.4442 1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6835 -0.9036 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2800 -2.8585 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7935 -4.3966 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6068 -4.9279 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 12 2 0 0 0 0 3 24 2 0 0 0 0 4 10 2 0 0 0 0 4 15 1 0 0 0 0 5 12 1 0 0 0 0 5 19 1 0 0 0 0 5 33 1 0 0 0 0 6 24 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 17 20 2 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 24 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 25 1 0 0 0 0 22 38 1 0 0 0 0 23 26 2 0 0 0 0 23 39 1 0 0 0 0 25 27 2 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 M END > 49790152 > 0.8 > 1 76 81 43 85 56 54 92 96 89 37 35 83 78 57 98 63 55 62 18 68 50 38 60 8 97 79 91 94 101 87 41 36 21 88 90 77 75 59 10 80 84 39 40 22 65 95 99 53 47 27 45 20 93 67 30 16 24 42 61 52 15 66 51 4 64 14 12 74 2 17 82 5 69 33 9 58 86 100 31 48 72 6 13 26 19 73 11 44 3 29 32 7 70 34 23 49 28 71 25 46 > 39 1 -0.36 10 0.39 12 0.57 14 -0.15 15 0.16 16 -0.15 17 -0.15 18 0.09 19 0.12 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.54 25 -0.15 26 -0.15 27 -0.15 3 -0.57 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.37 44 0.37 5 -0.55 6 -0.8 7 0.14 8 0.34 9 -0.14 > 5.6 > 8 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 5 1 7 8 9 10 rings 6 13 16 17 18 20 21 rings 6 19 22 23 25 26 27 rings 6 4 9 10 11 14 15 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 02F7BCC800000001 > 92.3312 > 40.713 > 10042902 136 18197225758732212062 10928967 22 18187940417121563323 11421498 54 17916885624035206272 117089 54 18198071287084915310 11719270 70 18118960541045735456 12107183 9 18197796427169541977 12147406 95 18410014338128147148 12422481 6 17489308538741970727 12623949 98 18189905395124862119 13150687 139 17974589175967825548 13533116 47 18269838773988581499 13782708 43 17895756322623212275 13989917 61 18195249038879896371 14114206 34 17387432137534137728 14251740 57 18202284693004003302 14848178 5 18342451543794037587 14863182 85 18267025149266315348 14950920 106 16272203059711610179 15003188 105 18040991852221553330 15250474 111 17983286325443092263 15510800 12 18270106912259128575 15803439 3 17176347066632217972 17492 89 18411982446856993613 17859628 70 18339928241379755961 17909252 39 18410858793186846880 19301679 30 18271537472467649267 19319366 153 17912646009839769269 1979834 28 18201151160919014610 20645477 70 18261953076104016161 21033650 10 15719934866581710005 21279426 13 18187634809519512205 21307412 95 17980198591426944277 21315763 87 17845922031181772843 21344244 246 18337124436349772372 22849339 104 17689164404890380404 23379529 103 18410858720135277867 23559900 14 18409724037226095217 23572383 38 18339625755665405567 239999 70 18187922953641651328 25222932 49 17908990155647746295 2838139 119 8430316818696702315 3004659 81 18113892805821159793 314194 84 18198623431537669177 345986 75 17775014526522510473 34797466 226 16299226981764523615 4017518 198 15520910844850406178 4280585 95 18192427476787385770 44062 13 18262234396709681053 56633871 153 18125452912430708913 59755656 215 17969780972036121260 613672 6 18266438950074009631 6433294 58 18190744330659470011 7970288 3 18265895765655776922 9849439 229 9799397910956182579 > 523.1 13.6 5.1 1.45 22.1 0.55 -0.06 -14.64 0.59 -5.82 1.9 -1.31 -1.09 1.05 > 1164.657 > 276.2 > 2 5 10 $$$$