91493 -OEChem-03112022583D 30 29 0 1 0 0 0 0 0999 V2000 3.3804 0.8818 0.1375 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3496 -1.6093 1.5876 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0839 -0.3258 1.8206 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0931 -2.7046 -0.9406 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2759 -0.2990 0.1021 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1951 -1.1189 -0.6925 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 2.3856 -0.2263 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4545 1.2054 -0.1784 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.2351 0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0614 0.7793 -1.3255 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3405 0.8193 1.2893 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4891 -1.4945 0.4425 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3508 -0.2212 0.5965 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3574 -1.4848 -0.8501 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3615 0.0218 -0.5405 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3310 -0.3080 -0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2376 1.2380 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 -2.3834 0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7079 0.6574 0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3076 -1.4705 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8423 0.1766 -1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7916 0.6429 -0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8852 -0.4054 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8166 -2.4596 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4394 -0.4688 2.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8041 -2.6735 -0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7283 -0.9876 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0885 3.1657 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9536 3.1021 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8398 1.3411 -1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 2 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 14 1 0 0 0 0 4 26 1 0 0 0 0 5 16 1 0 0 0 0 6 15 1 0 0 0 0 6 27 1 0 0 0 0 7 17 1 0 0 0 0 7 28 1 0 0 0 0 8 17 2 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 M END > 91493 > 0.8 > 1 19 36 49 52 12 16 64 25 27 53 59 34 42 50 58 6 2 46 43 11 56 23 15 45 41 10 38 18 33 62 63 48 20 29 54 21 8 31 37 24 55 7 17 5 30 26 14 4 60 35 40 51 44 28 47 57 39 3 32 61 9 22 13 > 24 1 1.51 10 -0.77 11 -0.7 12 0.28 13 0.28 14 0.28 15 0.34 16 0.28 17 0.66 2 -0.68 24 0.4 25 0.4 26 0.4 27 0.4 28 0.5 29 0.5 3 -0.68 30 0.5 4 -0.68 5 -0.55 6 -0.68 7 -0.65 8 -0.57 9 -0.77 > 7 > 15 1 10 acceptor 1 11 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 8 17 anion 4 1 9 10 11 anion > 17 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 0001656500000001 > -3.8704 > 76.252 > 10618630 7 8862675611402461868 11615756 56 18410575123497613396 11715629 250 18339077073767519149 12006461 19 8718536229564922077 122479 349 18335420226847505236 12633257 1 16950553377233675304 12892183 10 14706924038343268156 13464514 151 18193848041504721676 13571099 52 18261112933171706839 15061688 2 18411411808759131628 15775835 57 18409446981517264733 17804303 29 8862941697558713319 17834072 32 18335991959893626236 18186145 218 17846229864293098758 19765921 60 18411412882859847115 20281475 54 9799423225741111284 20449540 30 17988928898709346419 20671657 53 17340980979311515767 20871999 31 16629947928694445375 21524375 3 18335133202551580054 21947302 44 18264494996336362271 22096605 113 18270962349722186647 23382010 3 16630516358483083054 23402539 116 18189044451740129071 23557571 272 18189635958741106419 23598291 2 16913993386817050743 305870 269 18187080607396770387 351380 180 18336537287490333960 449060 23 11384120747235885214 474 4 18113341886192616349 7364860 26 18196369217240700895 81228 2 17480302709471410118 83771 10 10375870787851796045 > 295.01 7.33 2.29 1.28 1.61 0.11 -0.38 -4.9 0.31 -0.07 0.3 0.37 0.35 0.39 > 560.795 > 181.1 > 2 5 10 $$$$