56395463 -OEChem-03292410473D 68 71 0 0 0 0 0 0 0999 V2000 4.3866 -1.1952 1.9463 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0521 3.4547 2.0361 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6358 -1.8477 -0.2726 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 -2.6756 -0.4342 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2373 -1.6114 1.0849 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0000 1.5614 1.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8225 1.9520 2.0537 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1243 -2.8989 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5778 -0.8675 -0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9407 -3.6304 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3770 -1.5313 -1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7990 -1.1929 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4062 -3.1171 -0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6022 -0.4327 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4603 -2.5928 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6529 -4.0959 -1.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7929 0.2658 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7614 -3.0475 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9541 -4.5506 -1.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0084 -4.0264 -1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0164 -0.3889 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6716 1.5674 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1785 -0.9853 1.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5082 0.0308 2.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0796 0.2966 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7948 2.1653 0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4064 1.2018 3.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1007 3.0319 1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 3.6408 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9038 3.6125 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9550 2.5182 -1.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0512 4.6808 -1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1535 2.4923 -2.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2497 4.6550 -2.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3010 3.5607 -3.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9085 -3.6384 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8170 -2.4742 1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2474 -0.3829 0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9265 -0.0761 -1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2819 -4.2058 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5328 -4.3412 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4196 -0.7848 -1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6496 -1.8710 -2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4652 -1.9501 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5061 -0.5327 1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9957 0.3209 -1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9445 -1.1221 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8452 -4.5117 -2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6333 -2.6964 0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1467 -5.3116 -2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2643 -1.3335 1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0211 -4.3810 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1455 -1.4044 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7317 2.1065 0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2023 -0.5033 3.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5988 0.4150 2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0550 -0.1697 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7526 3.1791 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 0.8483 3.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8793 1.8667 3.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6766 1.6598 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7262 3.1517 0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0268 4.6771 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6130 1.6785 -1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0009 5.5382 -0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1922 1.6395 -3.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5853 5.4865 -2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6765 3.5403 -4.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 28 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 15 1 0 0 0 0 5 23 1 0 0 0 0 5 51 1 0 0 0 0 6 25 2 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 61 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 14 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 48 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 19 20 2 0 0 0 0 19 50 1 0 0 0 0 20 52 1 0 0 0 0 21 25 1 0 0 0 0 21 53 1 0 0 0 0 22 26 2 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 24 27 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 64 1 0 0 0 0 32 34 2 0 0 0 0 32 65 1 0 0 0 0 33 35 2 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 M END > 56395463 > 1.2 > 1 122 144 88 234 196 226 176 227 180 246 222 67 145 98 107 116 134 194 221 85 139 118 198 32 170 124 250 178 125 156 237 165 207 202 45 242 97 159 131 175 15 219 2 109 7 14 143 142 92 96 193 230 64 220 91 51 74 119 137 73 169 190 173 26 243 115 168 232 108 114 83 239 181 235 59 48 80 126 229 212 167 149 10 253 129 30 16 252 195 89 99 214 249 251 65 78 189 210 57 188 171 76 138 247 184 154 123 43 135 248 39 236 233 164 77 69 201 79 238 20 70 148 34 163 63 86 204 121 211 132 68 93 172 183 71 225 147 24 215 113 213 158 6 155 90 245 82 228 22 150 75 185 141 197 152 112 38 162 3 84 46 241 136 205 182 42 179 100 62 209 72 128 53 120 160 216 186 187 47 37 40 153 8 12 231 200 106 66 240 133 191 87 174 208 105 192 56 95 104 49 103 21 224 111 29 161 140 52 60 166 50 146 223 94 244 101 151 117 203 58 130 23 55 25 217 61 199 33 9 127 41 13 11 206 35 19 218 31 44 18 81 5 17 27 177 110 28 36 157 4 54 102 > 50 1 -0.57 10 0.37 11 0.37 12 0.27 13 0.1 14 0.14 15 0.12 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.57 24 0.06 25 0.16 26 0.16 27 0.3 28 0.57 29 0.2 3 -0.81 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.84 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 57 0.15 58 0.15 6 -0.62 61 0.37 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.73 8 0.27 9 0.27 > 13.2 > 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 5 donor 1 6 acceptor 1 7 donor 6 13 15 16 18 19 20 rings 6 3 4 8 9 10 11 rings 6 30 31 32 33 34 35 rings 6 6 17 21 22 25 26 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 035C86C700000001 > 100.0679 > 55.824 > 12741549 16 18194122911402889670 13512321 179 18411147921816299984 14849402 71 18335718113258192919 15297060 5 18128259093575036512 15419008 47 18052538768269293087 15419009 47 17689722278978869956 16067690 210 16393531243164105044 16988056 13 18271526386392238406 20609170 84 17171800251340145125 21792965 2 17751653272098184675 21796203 349 16518183735795025248 21987440 362 17984413307755423216 245318 6 18337110189315522913 394071 54 18333444344470464721 42767 46 18335708294789627661 444735 86 9799697021221507257 46939830 39 18268165179615146158 50150288 127 14283347380290090740 6609424 69 17896301571876677517 86090 222 17109556832939223020 > 683.64 15.24 7.95 2.87 47.51 1.68 -0.54 5.82 -5.84 -12.06 5.12 -4.93 2.67 -0.16 > 1445.488 > 378.4 > 2 5 10 $$$$