76382337 -OEChem-04182423503D 50 53 0 1 0 0 0 0 0999 V2000 -3.4196 -0.9306 1.8714 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8216 -2.5033 -1.5825 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3935 1.8702 -0.0829 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6875 2.8843 0.6812 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5756 -0.1936 -0.5239 N 0 0 2 0 0 0 0 0 0 0 0 0 2.8161 -0.3147 -0.7348 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6187 1.9179 0.6211 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1800 -0.3006 -0.0762 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1171 -1.7204 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5483 -2.0557 0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3623 -0.8228 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1679 -0.0936 -1.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0020 1.1800 -0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4573 1.2447 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0058 0.6943 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 0.3075 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3589 1.2424 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4327 -0.9936 0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6572 0.8841 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8899 -0.4182 1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8391 -1.3514 1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6792 0.6727 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5124 -0.6066 0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9966 1.8795 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5794 0.8732 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2456 -1.6758 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2976 -0.1973 -1.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1307 -1.4723 -1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9828 0.4066 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7713 -2.4504 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4406 -1.7750 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6230 -2.2931 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8976 -2.9287 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -0.1736 1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3657 -1.1127 0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3432 -0.7919 -2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.9218 -1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4074 1.6130 -1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8469 1.8116 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4468 -1.2516 -0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1359 0.9923 -0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6649 0.5765 -2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7065 2.2628 -1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1664 2.2604 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 -1.7473 0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9924 -2.3643 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2300 2.8586 0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7270 1.8624 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1365 -2.6819 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9880 -0.0350 -2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 23 1 0 0 0 0 2 28 1 0 0 0 0 3 15 2 0 0 0 0 4 24 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 40 1 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 18 21 2 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 M END > 76382337 > 0.8 > 3 32 138 16 69 44 142 129 83 7 119 104 28 150 140 136 106 71 25 152 24 102 159 115 78 43 101 109 107 38 35 36 19 111 59 64 70 9 48 149 68 20 22 40 18 156 21 85 103 47 132 130 73 55 62 2 141 80 37 26 39 30 33 112 92 134 97 27 23 75 12 76 67 15 158 100 17 53 49 147 65 131 66 88 143 157 63 125 113 135 10 77 133 46 87 13 89 148 128 122 121 105 60 11 118 96 54 126 42 127 146 82 79 41 58 74 61 98 57 14 93 52 91 6 45 108 4 51 120 110 31 50 116 81 90 84 86 154 56 8 123 5 34 94 114 144 99 137 72 29 1 95 155 139 151 117 124 145 153 > 33 1 -0.2 11 0.27 12 0.3 13 0.27 15 0.54 16 0.09 17 -0.15 18 -0.15 19 0.12 2 -0.19 20 0.1 21 -0.15 22 0.09 23 0.1 24 0.54 25 -0.15 26 -0.15 27 -0.15 28 0.19 3 -0.57 4 -0.57 40 0.37 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.81 50 0.15 6 -0.73 7 -0.55 8 0.27 > 6.4 > 9 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 donor 5 5 8 9 10 11 rings 6 16 17 18 19 20 21 rings 6 22 23 25 26 27 28 rings 7 1 7 19 20 22 23 24 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 048D808100000003 > 80.9041 > 45.686 > 10533779 1 13263490641832119831 10554248 39 17748832904160407478 10670039 82 17022893537475819677 10835480 77 17822297929106172116 11315181 36 18335143098562528805 12166972 35 18202001053538076736 12236239 1 18259707774913135170 13782708 43 17918269857296773506 13914758 101 17240478079080857822 14251764 18 18334577945670439436 15142383 8 14562526289539409190 15183329 4 17749105569763340194 15461852 350 18273219703361024702 15716309 27 11815895651996177940 1577012 14 18335989679587355416 17093844 174 14634871976465641401 18681886 176 18341604953693836969 19377110 9 13973964324243569907 19958102 18 17531246132412436434 20105231 36 11743851278675436764 20511986 3 17967811665723256274 21033648 29 13551478115406012109 21150785 3 18410011057100140844 21236236 1 18335987488937633433 21756936 100 12179838421213533171 21792965 106 16082748388435068308 21859007 373 16081357554071419404 23081809 10 18335989688182415392 23198884 109 17676204671955687959 23559900 14 18261392299108862121 24771293 8 18335145285139135492 2747138 104 15482670195577031490 2838139 119 16370443341642767349 3633792 109 17675918785609785774 397830 11 16916486164756373986 4015057 19 18188217601373346665 4073 2 17386301982100649914 4169191 19 17894925057029393284 54039377 194 18341332305846143071 59755656 520 16950573168891128393 6009941 240 16443071616712321232 6328613 192 17967536774688576776 999808 66 14333410068816541975 > 546.12 23.27 2.24 1.37 28.86 0.21 -0.19 -2.68 -8.8 -1.07 0.27 -1.79 -0.3 -2.45 > 1169.012 > 305.5 > 2 5 10 $$$$