53383145 -OEChem-05042407493D 57 61 0 1 0 0 0 0 0999 V2000 1.8776 -1.2584 -0.5044 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1206 -0.1114 -1.0388 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5837 0.2976 -1.6698 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8781 0.4181 0.7715 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0415 2.0390 -0.0393 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6103 -0.2368 0.7711 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 -4.5510 1.6326 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2427 -0.4174 1.1873 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9202 1.7847 1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1520 -1.8682 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8716 -0.1247 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9974 2.5651 0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3603 -0.2509 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0248 0.7927 -0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0809 2.3765 1.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0593 3.9207 1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1720 0.2636 -1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1778 -2.2229 2.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5092 -2.8535 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0088 3.7270 2.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0609 4.5003 1.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8748 -0.1016 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5017 -3.5658 2.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 -4.1682 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9288 -0.7921 -0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4944 0.8202 -2.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0352 -0.0984 0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9608 0.0290 -1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0082 -1.2911 -1.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5738 0.3214 -3.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3306 -0.7343 -2.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2815 0.0354 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2070 0.1629 -1.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3673 0.1660 -1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5996 0.4268 -3.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5860 -0.1221 2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9521 1.8368 2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8946 4.5335 0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7116 -1.4831 2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3162 -2.6609 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6422 -0.3425 1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7922 4.1745 2.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1192 5.5511 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2934 -3.8946 2.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5933 -4.9746 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6916 -1.2320 0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9108 1.6408 -2.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9821 -0.1992 2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1089 0.0308 -1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5982 -2.1124 -0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8245 0.7543 -4.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1710 -1.1227 -3.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1819 0.0374 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2031 0.2594 -2.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0886 1.3388 -3.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2037 -0.4692 -3.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6472 0.5209 -3.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 13 2 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 14 2 0 0 0 0 6 13 1 0 0 0 0 6 22 1 0 0 0 0 6 41 1 0 0 0 0 7 23 2 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 36 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 12 16 2 0 0 0 0 14 17 1 0 0 0 0 15 20 1 0 0 0 0 15 37 1 0 0 0 0 16 21 1 0 0 0 0 16 38 1 0 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 18 23 1 0 0 0 0 18 39 1 0 0 0 0 19 24 2 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 29 1 0 0 0 0 25 46 1 0 0 0 0 26 30 2 0 0 0 0 26 47 1 0 0 0 0 27 32 1 0 0 0 0 27 48 1 0 0 0 0 28 33 2 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 34 2 0 0 0 0 32 53 1 0 0 0 0 33 34 1 0 0 0 0 33 54 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 M END > 53383145 > 1 > 1 8 11 17 19 12 13 18 9 20 16 15 5 3 4 10 7 2 6 14 > 53 1 -0.57 10 -0.14 11 0.63 12 0.18 13 0.57 14 0.36 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.12 23 0.16 24 0.16 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.08 35 0.28 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.63 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.55 7 -0.62 8 0.5 9 0.12 > 7 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 6 17 25 26 29 30 31 rings 6 22 27 28 32 33 34 rings 6 4 5 9 11 12 14 rings 6 7 10 18 19 23 24 rings 6 9 12 15 16 20 21 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 032E8FE900000001 > 136.0857 > 55.855 > 10165383 225 18040725774496642679 10673678 19 17458350710545791758 10675989 125 18409452492477679720 10693767 8 17988638575630969335 11115154 58 17489316282404826033 11297750 10 17616279286682284498 11421498 54 18268717112360021498 11578080 2 17900554672570057988 11720765 8 17774717662056128904 12058002 1 17833600834981493036 12202916 173 18201721748157907014 12293681 160 18336841835437482706 12788726 201 18269012911975895378 12895836 83 17386863874917051212 12895837 130 16229171649808677900 13149001 5 18196102251021777120 13540713 4 18051986010731720410 13636023 51 17168137880812295179 13911987 19 18263100880286130506 14068700 675 16845302613737951584 14400156 260 18198915699319712185 14931854 50 18337122176489923798 15324884 4 17971757933072218689 15439362 3 18198062688560343177 15775530 1 17834401494311156618 15961568 22 16225765190792126007 18681886 176 17632568362495072087 20465049 17 18412545435723927715 20775438 99 17772736406447342076 22393880 68 18337944705930390575 22440779 20 16595666410134385594 23536364 44 18270123404981109029 25223398 141 17823429369120478235 3388396 114 18196671613741608358 340366 18 17489587908767884237 3633792 109 17968386641785521126 3729539 64 18335433330925048826 376196 1 17408776153579532305 4058900 60 17749680588437888939 4066623 53 18413106160837544956 44802255 64 16952848122784504126 45266715 3 18413385454423672642 513532 50 17774420785288842672 6086070 43 18411976996886822139 9658208 31 18043249235086398139 > 682.75 14.97 4.72 2.97 20.88 0.56 1.46 -0.41 19.56 -3.86 -5.67 -0.78 -0.08 0.75 > 1517.178 > 358.1 > 2 5 10 $$$$