3179723 -OEChem-04242418053D 68 72 0 0 0 0 0 0 0999 V2000 -2.1948 0.7915 -0.7116 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1461 -0.3127 2.5799 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3777 -2.7194 -0.7249 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8054 -4.5371 -0.9017 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 -1.2527 -2.7246 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1732 -0.8878 -1.5821 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1798 1.9611 -0.4034 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8956 0.7031 2.0386 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6997 1.6162 1.4305 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3817 0.9799 0.4677 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4288 2.1128 2.4396 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6802 1.7907 2.1363 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6897 1.8380 -1.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2122 1.8962 -1.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2849 3.0240 -2.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5507 3.3860 -1.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2985 4.1125 -2.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9659 1.4238 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6669 1.7586 1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6577 -0.3787 2.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4831 0.6128 2.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9332 -1.5090 1.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2442 1.7611 1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0972 -1.4979 0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0159 -2.5696 1.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3067 -2.5584 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4088 -3.5965 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2521 -3.6314 0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0530 -3.9748 -1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6181 1.1153 0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7852 0.6011 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6626 -0.0836 -0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0436 0.7843 0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7984 -0.5851 -1.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0568 -0.4020 -0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1793 0.2825 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3451 -1.3967 -3.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4208 -0.6581 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3199 0.8985 -2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5743 1.4508 -2.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6880 1.3649 -0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3854 2.7589 -3.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2558 3.3572 -2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8017 3.7198 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4167 3.5957 -2.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5089 4.7499 -3.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9087 4.7580 -1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7124 2.5236 0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1185 2.7040 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5862 1.9136 2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5902 0.0187 3.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0889 -0.7567 3.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0137 2.7038 1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0316 1.8310 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -0.6940 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1158 -2.5856 2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5488 -4.4524 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8570 -4.6902 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9932 -3.8175 -2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6691 -0.2075 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1697 1.3135 1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1233 0.4618 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7127 -1.9958 -2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8979 -0.4269 -3.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4284 -1.9509 -4.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6501 0.4108 -0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4649 -1.1565 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1985 -1.1109 -1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 21 2 0 0 0 0 3 26 1 0 0 0 0 3 29 1 0 0 0 0 4 27 1 0 0 0 0 4 29 1 0 0 0 0 5 34 1 0 0 0 0 5 37 1 0 0 0 0 6 35 1 0 0 0 0 6 38 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 7 48 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 30 2 0 0 0 0 11 12 2 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 26 1 0 0 0 0 24 55 1 0 0 0 0 25 28 2 0 0 0 0 25 56 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 60 1 0 0 0 0 33 36 2 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 M END > 3179723 > 1.2 > 1 223 100 144 82 189 250 113 94 210 254 238 185 80 24 130 228 198 230 69 84 199 216 60 77 252 83 12 159 107 262 253 161 175 194 258 105 18 176 196 59 30 170 87 247 114 2 204 206 193 36 47 139 249 188 195 42 20 261 232 56 45 86 192 115 248 263 181 85 117 81 226 183 234 119 205 37 92 89 214 260 6 78 219 167 103 147 91 150 151 143 209 121 169 58 255 155 9 197 57 152 182 256 46 75 122 93 14 213 55 211 237 173 190 35 53 235 229 239 44 212 76 245 109 133 244 19 217 111 241 246 200 220 13 132 123 63 177 166 102 128 5 236 145 127 168 118 27 187 186 142 101 221 15 222 110 201 148 137 163 41 164 257 135 203 116 72 120 90 22 49 104 208 29 131 124 66 23 67 231 174 10 50 259 28 215 32 233 39 65 184 51 88 146 138 125 178 31 179 17 153 26 33 227 98 99 7 224 251 79 62 160 3 129 154 243 64 61 112 240 242 180 191 207 126 225 40 68 171 74 97 11 165 48 106 172 149 108 136 140 52 71 43 21 16 96 95 162 218 54 134 34 73 70 156 38 8 202 25 158 141 4 157 > 41 1 -0.57 10 -0.71 11 -0.42 12 -0.23 13 0.3 18 0.57 19 0.36 2 -0.57 20 0.44 21 0.57 22 -0.14 23 0.32 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 0.56 3 -0.36 30 0.46 31 0.05 32 -0.15 33 -0.15 34 0.08 35 0.08 36 -0.15 37 0.28 38 0.28 4 -0.36 48 0.37 5 -0.36 55 0.15 56 0.15 57 0.15 6 -0.36 60 0.15 61 0.15 62 0.15 7 -0.73 8 -0.66 9 0.58 > 13.6 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 10 12 30 cation 5 13 14 15 16 17 rings 5 3 4 26 27 29 rings 5 9 10 11 12 30 rings 6 22 24 25 26 27 28 rings 6 31 32 33 34 35 36 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 003084CB00000001 > 103.9456 > 66.135 > 10952577 141 17750233612849016501 11200772 48 18334292037834104029 11410812 94 18187361039682787420 12120059 9 18342728587145421874 12559416 138 16630254610913701654 12717326 150 16558480698938030423 12977781 61 17987221403869011073 1361 87 18202566180955020248 13690498 29 18261960746815159377 13757389 114 18187075119230848749 14004919 189 14979664559582129205 14856354 85 17241059807433164699 15198563 99 18116133628658338045 15510800 12 17846780715513648706 17627616 140 18336833000843664834 18603816 31 16559029420176469807 19315092 285 14189277267148253914 21033650 10 18041272244871481417 21223535 225 16877950438730114468 21307412 95 18343585114343880072 22122407 14 13262936521349418047 24771750 20 17831000340439091093 25025965 108 16628553567731163230 3610482 184 17458056041318576697 44880568 143 18261391183135101460 484985 159 17917439743709387883 508706 21 18335144244897122322 6009941 240 18413106139609615084 6431902 208 17346608460891035354 6608658 132 17385989660184022853 > 716.92 21.9 4.96 3.13 43.17 2.68 0.23 -2.97 16.33 -15.3 2.74 0.69 -0.7 5.05 > 1547.966 > 394 > 2 5 10 $$$$