71486672 -OEChem-04232410403D 44 47 0 0 0 0 0 0 0999 V2000 -3.4066 -1.3808 0.6492 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5503 -1.9019 1.9956 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0226 -2.0680 -0.4692 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8992 0.9055 -2.7909 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8317 -1.3128 -1.7933 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0466 -0.0169 -1.8390 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3493 -1.4009 0.4653 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6842 -1.2427 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9921 0.2706 0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2366 -0.6370 -0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8474 1.0597 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7837 -1.8467 1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1339 -0.7085 -1.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0362 -1.3070 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2821 0.5991 -1.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5924 0.7799 1.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5774 -1.8676 0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3252 2.3795 -0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4534 -1.3471 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0545 2.0948 1.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9207 2.8950 0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 -1.4219 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3699 -0.0389 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5104 0.6480 -0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7722 0.5590 1.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 1.9329 -0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3151 1.8439 1.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4556 2.5308 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 -2.3323 2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5004 -0.2657 -2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6241 0.0302 -2.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7130 0.1771 2.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2364 -2.3746 1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2358 3.0256 -1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5201 2.4938 2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2822 3.9190 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0435 -1.9536 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1995 -2.0066 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 -1.3500 1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 0.1938 -1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6663 0.0350 2.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1632 2.4675 -1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6280 2.3098 2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8784 3.5312 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 4 15 2 0 0 0 0 5 19 2 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 31 1 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 7 39 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 11 18 2 0 0 0 0 12 17 2 0 0 0 0 12 29 1 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 25 27 2 0 0 0 0 25 41 1 0 0 0 0 26 28 2 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > 71486672 > 0.8 > 1 12 11 6 8 16 20 19 2 13 7 17 14 3 5 18 15 4 10 9 > 42 1 1.32 10 0.12 11 0.09 12 -0.15 13 -0.15 14 0.09 15 0.54 16 -0.15 17 -0.15 18 -0.15 19 0.54 2 -0.65 20 -0.15 21 -0.15 22 0.44 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.15 3 -0.65 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.55 7 -0.73 8 -0.01 9 -0.01 > 4.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 6 23 24 25 26 27 28 rings 6 8 10 12 13 14 17 rings 6 9 11 16 18 20 21 rings 7 1 6 8 9 10 11 15 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0442CCD000000001 > 84.1663 > 50.778 > 10 15 17095245813029648316 10319926 262 15647332970778690190 10554248 39 16916793916490662062 10692045 39 18041834014205099722 11101153 10 18196933486102204517 11393246 34 8718833080429737136 11796584 16 8502389814687852498 12422481 6 16732978687740385278 1361 4 8430013366362392776 13690498 29 15338252693126815741 13782708 43 8646768885374994208 14211702 104 7997966865060303768 14251751 18 8214144040957033040 14739800 52 18337386024635865824 14848178 5 11025793206843072536 14951699 99 18114473348551599036 15183329 4 18409726292405874128 15575132 122 17632582673294460400 15950262 2 17842570548279366625 17857418 61 11025801998424921052 17870717 6 12967126112404901791 17913733 40 17895191039447092162 18393751 57 18336273336781888667 19377110 9 16154003425353277582 20567600 247 8574713490645379128 20691028 202 18339645525405819825 21033648 29 18409731790269617010 21599406 157 15123508142542973908 22393880 68 15051435107585491710 22849339 104 14620214369860677053 23559900 14 18188492355417335406 23569914 2 17909225231914215760 25122255 55 8070025558282714432 2748736 6 18342166787599709792 2838139 119 18130781240321095040 3089732 80 8935000382587484544 3680242 22 17895187797569605592 392239 28 17821723940627857604 4258327 124 17846213324891578277 44062 13 9943536201824654146 474113 269 13840267018148368465 5104073 3 17967810535983379482 5364581 5 18114751545693172928 57724786 102 18341333288981813506 6034566 193 17775287183298223046 6608658 132 16630535003141811968 7237137 82 15697707173446495471 7918774 8 11241961573851691560 7970288 3 10809879884110342032 > 546.64 17.15 2.89 1.97 22.13 1.22 -0.44 13.63 3.69 -0.74 0.73 -1.67 0.27 0.33 > 1197.928 > 292.9 > 2 5 10 $$$$