14842920 -OEChem-05112407323D 53 57 0 1 0 0 0 0 0999 V2000 -1.7692 -1.9169 1.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8314 -2.9678 -2.1154 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1172 -3.6322 -1.4023 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1717 -2.8375 2.9564 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6902 2.1573 1.1972 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 -0.3886 -0.1572 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3107 1.3839 -0.6372 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0192 0.7345 0.5765 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2607 3.1607 0.4679 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2723 4.2193 -0.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8058 0.8936 -2.0985 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9214 -2.3530 -1.2202 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6532 -1.7888 -0.0089 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0017 -3.3682 -0.5776 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6075 -2.6551 0.7054 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1838 -3.6007 1.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2784 0.7100 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2559 0.0687 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0815 1.7978 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5294 3.0603 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5942 2.0085 0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8901 3.0199 0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2412 1.9293 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3934 3.3136 0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3048 0.5538 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6645 -0.0845 -1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5486 2.1250 -1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0953 -0.2283 1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8259 -1.4714 -1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2532 -1.6167 1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6129 -2.2266 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3600 -1.5874 -1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5681 -2.3494 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5256 -4.3116 -0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1901 -1.9254 0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6737 -4.2127 1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0063 -4.2603 2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3093 -3.3915 -2.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2147 -4.0038 -2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0544 -0.6003 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8809 -2.2257 2.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2336 2.7290 1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4317 3.9360 0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1975 4.1273 1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 3.6342 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6103 3.0168 -2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8485 5.1253 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2190 4.1472 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0622 0.7262 -3.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8152 0.2295 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1055 -1.9472 -2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0998 -2.2254 2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7299 -3.3067 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 38 1 0 0 0 0 3 14 1 0 0 0 0 3 39 1 0 0 0 0 4 16 1 0 0 0 0 4 41 1 0 0 0 0 5 21 1 0 0 0 0 5 24 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 18 2 0 0 0 0 7 19 1 0 0 0 0 8 17 2 0 0 0 0 8 21 1 0 0 0 0 9 20 1 0 0 0 0 9 21 2 0 0 0 0 10 20 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 27 46 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 31 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 14842920 > 1.4 > 1 121 39 11 91 8 21 127 40 25 133 30 120 35 128 153 126 104 84 92 138 145 41 9 147 158 65 123 81 17 64 161 33 157 76 83 15 148 90 124 106 152 70 42 105 50 111 97 47 38 155 75 129 117 56 149 87 94 112 63 82 86 3 103 119 49 46 125 122 12 134 37 48 29 4 154 59 77 18 100 141 144 116 131 31 140 24 163 156 10 67 101 26 98 114 54 51 80 45 139 164 7 43 115 71 55 160 58 61 22 73 19 28 93 72 16 88 96 95 130 13 66 53 162 52 142 143 20 137 89 135 107 99 102 150 68 108 23 159 44 57 5 14 6 151 69 118 113 62 110 36 79 132 60 146 85 34 74 78 136 2 27 109 32 > 42 1 -0.56 10 -0.9 11 0.03 12 0.28 13 0.54 14 0.28 15 0.28 16 0.28 17 0.11 18 0.04 19 0.23 2 -0.68 20 0.41 21 0.7 22 0.18 23 -0.18 24 0.28 26 -0.15 27 -0.3 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 38 0.4 39 0.4 4 -0.68 40 0.15 41 0.4 46 0.15 47 0.4 48 0.4 49 0.27 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 6 0.05 7 -0.57 8 -0.57 9 -0.62 > 7 > 19 1 1 acceptor 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 3 6 7 18 cation 3 6 8 17 cation 3 8 9 21 cation 5 1 12 13 14 15 rings 5 11 23 25 26 27 rings 5 6 7 17 18 19 rings 6 25 26 28 29 30 31 rings 6 8 9 17 19 20 21 rings > 31 > 0 > 4 > 0 > 0 > 0 > 1 > 3 > 00E27C2800000001 > 67.9616 > 97.127 > 10675989 125 18192687124993642445 10693767 8 17915432061573849447 12156800 1 16192203637182168596 12553582 1 17977948208693990395 12788726 201 18336549433541477689 13122387 1 18411702075692061828 1361 2 15602287538410010823 13617811 41 18042117829886310645 14117953 113 17184741394953375860 14363568 33 16172594268281853368 14725015 67 18410566263011496779 14931854 50 18337957792257470084 15297060 5 17412172162544650227 17921350 177 18059024981262287326 19591789 44 18412260615168166769 20764821 26 17834952353725787780 21857420 4 16189948736487083415 22113638 7 18122617263263159670 23559900 14 18343863312387066380 3298306 158 18194115223194586653 338550 245 18264770943679710892 35225 105 18342466897922098870 463206 1 17835242242512036224 474144 1 17753607940940445626 5309563 4 17329710336734481287 6433294 58 18341894151306854908 9709674 26 18125439967067378088 > 578.73 7.96 5.8 1.74 1.57 0 0.21 2.49 -3.05 -2.27 0.74 0.79 -1.44 -0.57 > 1280.844 > 307.2 > 2 5 10 $$$$