20959262 -OEChem-04192404363D 50 53 0 0 0 0 0 0 0999 V2000 -5.9726 0.8827 1.8671 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1593 -2.4167 -0.4514 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 -1.9658 -0.2752 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6408 -3.2068 -1.2917 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6859 -3.2730 -1.4973 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4463 -2.9914 0.6738 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5192 1.2324 0.0688 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2417 -1.1760 -1.1355 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7411 2.5289 -0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0497 3.6064 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3619 2.4818 -2.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5573 3.5009 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1473 2.3805 -2.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9008 3.4822 -1.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3823 0.1778 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 0.3280 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0719 -1.0037 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6551 -0.7473 0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9842 -2.1508 -0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2683 1.4970 1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9771 -0.6884 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5908 1.5713 1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4440 0.4797 1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5153 -1.4880 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6450 -1.2569 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4550 -0.9861 1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7141 -0.5238 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5241 -0.2530 2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6536 -0.0219 1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7931 2.8202 -0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2873 4.5943 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1586 3.5542 1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8610 1.6484 -2.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7211 3.3996 -2.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9493 2.5962 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0584 4.3498 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3598 2.4526 -3.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5294 1.4101 -1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 3.3409 -1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6520 4.4542 -1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4576 0.9615 0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7420 -0.2936 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6424 2.3568 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6376 -1.5441 0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9459 2.4808 1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 0.5399 1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7094 -1.6319 -1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5813 -1.1472 2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5870 -0.3496 -0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4621 0.1342 3.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 2 24 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 19 2 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 41 1 0 0 0 0 8 17 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 17 19 1 0 0 0 0 18 21 2 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 M END > 20959262 > 0.8 > 4 33 20 15 31 12 9 35 11 34 26 27 37 24 5 22 10 28 36 19 16 30 32 39 17 21 6 29 8 13 18 1 38 25 23 14 7 3 2 > 34 1 -0.18 15 0.07 16 0.03 17 0.21 18 0.08 19 0.71 2 1.45 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.01 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.23 4 -0.57 41 0.4 42 0.42 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 6 -0.65 7 -0.87 8 -0.75 9 0.37 > 6.2 > 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 donor 6 16 18 20 21 22 23 rings 6 24 25 26 27 28 29 rings 6 3 15 16 17 18 19 rings 6 9 10 11 12 13 14 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 013FD01E00000004 > 78.1821 > 50.797 > 10006869 2 18119231884209749711 10675989 125 16531699632228357077 10688039 33 18040150717009438493 11595378 159 17968369048881837776 11828532 37 17024326313254917267 12156800 1 17258547311865245637 12422481 6 18409729547421183944 12553582 1 18336559307687219628 12633257 1 17896042199154871963 12788726 201 18186241723559921824 13140716 1 18193273228851544360 133893 2 17101426373784122103 13402501 40 18335974290677472333 13965767 371 18342176674092003802 14068700 675 17339539897667002743 14790565 3 17398391318074746500 14840074 17 18263650722152364676 15238133 3 17822019696296805519 15420108 30 17981330298066793028 15840311 113 17629505016480209209 1601671 61 18265622163817739516 17357779 13 18335693919433315613 17980427 23 17988363788424357119 20739085 24 18337958995143633388 21304253 335 18130519569343432851 2132832 1 17695893811194836735 22182313 1 18266740186453647324 23419403 2 17486512403088610876 238 59 16819381360730247285 25265897 201 17057836119458164527 3052486 1 17823425885537458565 3380486 145 18337098072896120581 350125 39 18413670215182168520 35225 105 17609459818796829269 4409770 3 18117253935367910364 513202 73 18042114376394708586 5171179 24 17912366424711881582 5283268 108 18261407610877885225 56638632 10 17701802487698219680 5951187 136 15333246342245839001 6004065 56 18340476877082548445 653340 110 18269840800565039401 81228 2 18042980778176614981 > 569.09 9.88 4.45 1.87 0.4 1.93 0.1 -0.8 -7.37 0.91 2.32 0.99 0.59 0.83 > 1211.31 > 316.5 > 2 5 10 $$$$