70679357 -OEChem-04192419483D 48 51 0 0 0 0 0 0 0999 V2000 -6.0037 -3.6268 0.2024 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8127 3.1157 -0.7570 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2134 0.9731 0.4212 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9012 -1.0507 -0.0154 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3634 1.2698 0.0244 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3517 1.0677 0.2914 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1236 -2.5780 -0.6810 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4702 -1.9528 1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2236 -1.3434 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6581 -3.4013 0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3171 -2.8240 -0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4516 0.2735 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0836 0.4781 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6217 1.7894 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5291 2.8413 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8771 2.5311 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 2.0606 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 1.0432 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7925 2.1079 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7305 -0.0451 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8528 0.9959 0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1867 2.0843 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1247 -0.0688 0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8462 -0.2033 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4325 -0.8961 -1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8979 -0.6964 0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0979 -2.0678 -1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4979 -1.8771 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4210 -1.7997 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0811 -1.7516 1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9934 -1.0867 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4030 -0.7532 -1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9735 -3.6641 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4493 -4.0741 1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3361 -3.0696 -1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6426 -3.0828 -1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4163 -0.3717 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2118 3.8786 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6256 3.3150 0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7774 0.2619 0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3498 2.9839 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1752 -0.8790 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7499 2.9158 -0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6164 -0.9187 1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6315 -0.5416 -1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2409 -0.1770 1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8171 -2.6429 -2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3223 -2.3037 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 17 2 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 12 2 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 40 1 0 0 0 0 7 27 2 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 23 2 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 43 1 0 0 0 0 23 44 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 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 70679357 > 0.8 > 4 19 32 54 50 83 85 75 47 23 25 49 86 93 3 74 58 16 51 92 71 67 78 52 26 77 57 15 18 56 89 82 76 43 72 14 40 35 60 48 2 5 17 9 59 1 21 22 46 87 70 36 41 11 10 45 44 20 81 80 29 62 73 94 39 69 27 91 31 30 34 68 28 42 24 7 88 90 55 12 65 61 79 13 63 33 38 53 6 84 66 37 8 64 > 40 1 -0.56 10 0.28 11 0.28 12 0.41 13 -0.15 14 0.09 15 -0.15 16 0.16 17 0.54 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 0.16 28 0.16 3 -0.17 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.62 6 -0.55 7 -0.62 8 0.37 9 0.37 > 7.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 1 7 acceptor 3 4 5 12 cation 6 1 4 8 9 10 11 rings 6 18 19 20 21 22 23 rings 6 5 12 13 14 15 16 rings 6 7 24 25 26 27 28 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 04367B3D00000004 > 108.3864 > 50.748 > 10 15 11024109862914442143 10209105 3 18337109081963761347 10554248 39 14274003404197119360 10740516 88 17487352452365797966 11056379 131 18263078834282641445 11315621 136 18334576875421729662 11315621 246 18260546684504164885 11393246 34 18412826889183480559 11463208 1 18200041646767087670 11524674 6 17489017180728689285 117089 54 18411145757084607150 11801155 225 18264202526318559138 11963148 33 18262231106897393866 11991303 11 15068919571961015034 12124843 1 17823686663721502071 12760667 363 18338514261880623099 12895837 130 11025797605005732483 12988421 55 12823297866805048781 1361 4 18337954472913056846 13782708 43 18273495684673851138 13911987 19 14273456972635319905 14178184 131 18059850705362448390 14211702 104 18342181076554690902 14344974 204 18272087244623429343 14420673 8 18412266108257089421 14461889 52 18340759451634424864 14556957 393 15575001611283174518 14931854 50 17822839983928037283 14951699 99 10015867578637222466 15082195 135 17533226494809697276 15152005 304 18049451627983713075 15183329 4 17967810544467792890 15250474 111 18114728366112977147 15352257 5 18343023276739470070 17492 89 18338517559656422837 17627616 140 17895463731654026507 19301676 85 18048310335188245331 20028762 73 18410571803846713258 20982279 24 17460883058911286163 21130935 74 18272086085408565632 21267235 1 18260835869221880929 21298829 104 9871751307939522746 21424621 283 10519988170751269444 21623969 137 17418094283112677526 21814621 53 17775277219454099224 2303208 19 18059858363610051800 23522609 53 18118715182602387508 23559900 14 18338507642878006713 25025965 108 17987497304480026879 25122255 55 18412552015165061994 3004659 81 17823405167116213617 397830 11 18201423823108319312 4073 2 18411984628848216128 4169191 19 11455593388704244514 504579 68 17822005406798284447 5104073 3 18201720682146493112 513202 73 18340769329690076447 5718773 13 18412260666137912599 58083652 198 15482374417878807696 58902169 19 17313395478711881846 636775 8 18201167551590363302 7970288 3 18267020746866580919 8863177 126 18413389852100658752 > 538.69 22.18 4.12 0.97 16.26 1.57 0.07 20.12 1.86 -6.17 0.44 0.65 0.43 1.1 > 1172.624 > 289.4 > 2 5 10 $$$$