11807837 -OEChem-03232314503D 48 51 0 1 0 0 0 0 0999 V2000 -4.7406 -1.1096 -0.6054 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4297 -0.4405 -0.3257 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3605 0.7826 0.2531 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7980 0.7054 -0.2686 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9382 -0.4140 0.1099 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5049 -0.5845 0.1981 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2954 -1.7861 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5309 0.9534 -0.3719 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3114 2.1142 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7873 -1.7701 -0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7966 2.1458 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7894 1.8154 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 -1.5281 -0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8959 -0.2704 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1256 1.2289 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0736 -0.6087 1.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6385 -0.7673 1.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0273 1.0377 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2659 -1.4503 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8046 -0.0540 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4216 -0.3250 -1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3824 0.7251 1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 0.6904 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2051 -2.0592 1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1856 -2.5892 -0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3622 1.0303 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 2.9423 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2057 2.2972 -1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8786 -1.7247 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2556 -2.7151 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2254 3.0872 -0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9171 2.1572 1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5626 2.7513 -0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8152 2.0287 1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6088 -1.4496 -1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 -2.5248 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3184 1.4912 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9542 1.5403 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0974 -0.4513 1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4456 0.0779 2.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7935 -1.6261 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2031 0.0446 2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1851 -1.6918 1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6723 -0.8311 2.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4928 2.0176 -0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8086 -1.9890 -1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4806 -1.9713 0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8800 0.0626 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 19 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 M END > 11807837 > 0.6 > 1 > 10 1 -0.57 14 0.45 15 0.06 18 -0.29 19 0.14 20 -0.29 45 0.15 48 0.15 6 0.06 8 0.14 > 1.6 > 5 1 1 acceptor 5 4 6 12 14 15 rings 6 2 3 4 6 7 10 rings 6 2 3 5 8 9 11 rings 6 5 8 13 18 19 20 rings > 20 > 6 > 0 > 0 > 0 > 0 > 1 > 2 > 00B42C5D00000001 > 60.7357 > 25.465 > 10366900 7 17749106703460490211 10498660 4 18336261245610271221 10967382 1 18411701006271650420 11132069 177 18413102879565822128 11471102 20 18411136957049181524 116883 192 18127137377313895292 12011746 2 18408601448664892813 12236239 1 17967530156291621042 12403259 226 18341044211791793093 13140716 1 18267029353463746361 13221675 6 18408324414668476658 13224815 77 18410856555344828841 13296908 3 18334019397235602850 14115302 16 17676215688209244038 14223421 5 18048039858803972083 14790565 3 17836373644214781105 15099037 51 18410853235667490045 15196674 1 18411418397239022308 15309172 13 18271816726033683531 15375358 24 18411418401808270110 15442244 35 18412545379662239740 15536298 74 18342455958825167308 15848702 151 17845945030335614326 16752209 62 18410848828867630857 16945 1 18266466601110475292 17349148 13 17775002401302111231 17802600 8 18411416236902146869 17804303 29 18412546513433528573 18186145 218 17821725018347923437 19591789 44 18410854317846514590 19862831 5 18334577927709900476 200 152 18060698399051900221 20510252 161 18272090465837643377 20645477 70 18409727404327260276 21029758 11 18343299262531633649 21267235 1 18411709781053600374 21452121 103 18271232920368056176 221357 26 18411695487560656029 221490 88 18264776634516367058 23402539 116 18342170038662651238 23493267 7 18041001717349540211 23559900 14 18343578551723438048 2748010 2 18409728460715232612 2871803 45 18187641409919057292 296302 2 18408605850753182765 3004659 81 18261114024747586286 335352 9 18267304231344310228 34934 24 18410851084147356900 350125 39 18412267229560279185 4214541 1 18411419488239921229 474 4 17386575798718317228 4921388 177 16226341398977000841 5104073 3 18411419501034964680 633830 44 17676490575080591022 69090 78 18342737433438004735 7364860 26 18271240650892489704 74978 22 18340484564224681987 9709674 26 18337111262735430951 > 405.72 8.67 2.15 0.99 0.5 0.46 0.44 -0.75 -1.22 0.04 -0.14 -0.16 -0.24 0.15 > 869.357 > 223.1 > 2 5 10 $$$$