53301680 -OEChem-04192400183D 52 56 0 1 0 0 0 0 0999 V2000 -0.7348 -4.2236 0.2085 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4393 -1.9862 0.9189 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4343 -1.9737 0.8702 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3322 1.2546 1.8926 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8024 -0.3392 1.8638 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2809 1.6345 2.7597 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1777 0.6561 2.7377 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -0.6511 0.3581 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5880 -1.0225 -0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6269 -2.4101 -1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8908 -3.0232 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6580 0.0517 1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 -2.1653 2.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1937 -0.2038 -1.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2644 -3.0284 -2.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6834 -1.4518 1.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 2.0796 1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8474 -0.8055 -2.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8834 -2.2054 -3.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2612 2.8554 0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7341 2.7103 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3333 3.7181 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3182 -1.1361 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6572 3.4280 -1.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4104 4.4358 -1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4151 4.2907 -2.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9144 -0.1022 1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6166 -1.3047 -1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8090 0.7631 0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5112 -0.4395 -1.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 0.5944 -0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0880 -0.1243 0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 -3.2396 2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2365 -1.7984 2.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1686 0.8762 -1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2860 -4.1068 -2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5163 -0.3813 1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2354 -1.6247 2.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0814 2.7868 2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 1.4537 1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3334 -0.1842 -3.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3968 -2.6487 -3.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5752 2.0418 -0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1133 3.8510 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 3.3145 -2.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2443 5.1088 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 4.8496 -2.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7329 0.0463 2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1541 -2.1077 -1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2782 1.5645 0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7433 -0.5707 -2.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8045 1.2674 -1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 16 1 0 0 0 0 2 23 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 12 2 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 25 2 0 0 0 0 22 44 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 53301680 > 1 > 1 48 133 121 14 127 199 205 209 94 36 63 136 96 146 153 128 144 64 43 37 145 38 73 182 135 77 221 21 212 116 191 122 189 148 42 173 216 68 171 154 20 211 142 110 215 45 82 162 80 84 160 185 61 201 26 150 197 172 75 27 129 143 125 18 193 188 85 214 184 131 149 72 181 76 39 225 202 166 25 108 8 126 157 118 132 159 180 119 62 92 66 87 103 89 22 105 95 100 158 179 109 140 170 53 156 134 52 90 222 204 58 97 44 130 41 203 93 29 81 117 57 224 213 99 112 10 32 187 7 139 206 106 195 31 198 114 33 67 47 88 16 196 49 15 183 65 218 111 175 55 104 70 223 186 79 19 217 69 83 161 138 46 2 6 51 34 220 152 168 98 11 137 71 155 178 54 141 12 13 176 124 147 107 210 23 163 74 208 35 120 17 219 86 190 30 102 40 115 113 151 3 24 194 56 78 169 9 164 91 59 177 123 200 4 174 192 207 101 60 5 165 28 167 50 > 44 1 -0.57 10 0.09 11 0.54 12 0.01 13 0.3 14 -0.15 15 -0.15 16 0.28 17 0.4 18 -0.15 19 -0.15 2 -0.36 20 -0.14 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.66 30 -0.15 31 -0.15 35 0.15 36 0.15 4 0.31 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.34 50 0.15 51 0.15 52 0.15 6 -0.42 8 0.62 9 -0.14 > 7.4 > 8 1 1 acceptor 1 2 acceptor 3 4 5 12 cation 5 3 8 9 10 11 rings 5 4 5 6 7 12 rings 6 20 21 22 24 25 26 rings 6 23 27 28 29 30 31 rings 6 9 10 14 15 18 19 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 032D51B000000001 > 78.1448 > 40.685 > 10871710 139 18336266747568950348 12156800 1 16599209899802914300 12160290 23 18130212758059887467 12539773 59 18055946288253777136 12788726 201 18266435668866688884 133893 2 17831301966552950120 13761468 95 17677919914743681014 13911987 19 17749680691907188446 14840074 17 18267882604916071161 17980427 26 16043943703093463755 20600515 1 17621831716880161731 20642791 239 18117542140717012295 20764821 26 17970058045072150708 238 59 17189526482611403908 25265897 201 16841679778732702204 26353 1 18198322138969977382 3027735 51 18268695130928313038 35225 105 18123751946409940572 5081480 168 18052789689549773679 57527585 103 17608661835975986050 > 601.32 6.64 5.65 3.09 10.27 5.11 0.21 -3 -2.68 -2.89 -2.02 -2.74 -0.05 -1.93 > 1325.777 > 324.9 > 2 5 10 $$$$