71057388 -OEChem-04252410363D 76 79 0 1 0 0 0 0 0999 V2000 1.7817 -2.3336 0.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2488 -1.0554 -2.5311 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6865 -3.3926 0.1318 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3004 -0.0289 -0.5165 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 -2.0626 1.6832 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3013 -1.1644 2.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4527 -1.9828 -1.5494 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1821 0.3777 0.0158 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2023 -5.4427 -0.9017 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 -0.1419 0.3121 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2888 0.7065 1.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7157 0.1253 -0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9232 1.3851 1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1098 0.1323 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1143 0.4706 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5626 -1.6107 0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5781 -0.6298 -1.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2192 1.3945 -0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0169 -0.7413 -0.9783 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8160 0.4557 -1.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4401 2.6134 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1001 1.3485 -2.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3856 -3.4604 2.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0996 0.6426 -0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5419 3.7864 -1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2019 2.5214 -3.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6936 -1.4780 1.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0708 -0.9926 3.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3455 1.6097 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4229 3.7403 -2.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2524 -3.2227 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2472 -0.0999 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6590 1.4219 0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 2.6301 0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7873 -4.3637 -1.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2421 2.2066 1.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1444 3.4228 1.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4580 3.2126 2.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 1.4543 1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1501 0.0787 2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7599 1.1625 -1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9501 -0.5180 -1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5812 1.7116 2.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0284 2.2921 0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 0.3322 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5289 -0.6973 -0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2892 -0.4018 1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0564 1.0119 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0902 -0.8515 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0553 0.3502 -2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2210 1.3742 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5582 2.6736 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9415 0.4055 -2.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2410 -3.5291 3.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5772 -4.0095 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3356 -3.9244 1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8683 -1.9576 -2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7190 4.7349 -0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1123 2.4852 -4.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8572 -1.6933 0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0429 -2.3547 2.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3413 -0.6357 2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0113 -0.9176 3.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5565 -0.0740 4.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4804 -1.8269 4.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5039 4.6533 -2.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4843 -0.9244 -1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1207 0.0164 0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 2.8183 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9975 -4.7002 -2.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6450 -4.0322 -2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2647 2.0438 2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5551 4.2127 2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8810 3.8404 3.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3923 -5.8036 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5547 -6.2192 -1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 17 2 0 0 0 0 3 31 2 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 23 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 19 1 0 0 0 0 7 31 1 0 0 0 0 7 57 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 68 1 0 0 0 0 9 35 1 0 0 0 0 9 75 1 0 0 0 0 9 76 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 18 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 17 19 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 24 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 25 1 0 0 0 0 21 52 1 0 0 0 0 22 26 2 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 29 1 0 0 0 0 24 32 2 0 0 0 0 25 30 2 0 0 0 0 25 58 1 0 0 0 0 26 30 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 33 1 0 0 0 0 29 34 2 0 0 0 0 30 66 1 0 0 0 0 31 35 1 0 0 0 0 32 67 1 0 0 0 0 33 36 2 0 0 0 0 34 37 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 36 38 1 0 0 0 0 36 72 1 0 0 0 0 37 38 2 0 0 0 0 37 73 1 0 0 0 0 38 74 1 0 0 0 0 M END > 71057388 > 1.2 > 1 53 31 87 171 94 142 147 271 256 93 13 129 28 51 266 253 108 155 201 39 132 55 150 163 88 112 227 83 257 215 67 86 252 10 241 137 199 173 268 69 114 76 4 204 217 244 34 68 162 141 181 238 101 138 231 146 16 176 113 126 35 73 47 122 254 154 202 264 232 52 80 85 22 8 229 258 270 105 124 116 60 267 273 161 191 115 158 27 91 212 234 235 255 110 66 100 48 182 120 190 104 213 195 259 242 172 21 139 214 207 78 247 56 151 95 64 210 71 79 92 208 206 149 7 205 45 32 203 46 274 220 96 131 70 62 177 133 249 180 233 12 167 189 166 269 49 200 54 225 185 134 109 3 125 194 121 119 230 157 228 216 29 63 23 127 240 248 107 42 211 193 44 148 82 196 188 156 40 111 41 168 226 98 30 236 246 58 179 160 209 84 25 102 265 186 130 223 20 65 144 6 175 178 170 169 14 239 90 251 245 197 59 24 187 33 19 237 153 260 77 198 262 164 221 61 50 159 74 243 135 183 97 272 106 152 143 261 15 99 123 72 222 18 218 219 145 136 75 263 165 9 38 224 43 128 57 174 184 103 140 81 26 118 250 117 192 5 11 2 37 89 17 36 > 49 1 -0.57 10 0.06 12 0.3 14 0.14 15 0.3 16 0.57 17 0.57 18 -0.14 19 0.36 2 -0.57 20 0.18 21 -0.15 22 -0.15 23 0.3 24 -0.18 25 -0.15 26 -0.15 27 0.27 28 0.27 3 -0.57 30 -0.15 31 0.57 32 -0.3 33 -0.15 34 -0.15 35 0.33 36 -0.15 37 -0.15 38 -0.15 4 -0.66 5 -0.35 52 0.15 53 0.15 57 0.37 58 0.15 59 0.15 6 -0.55 66 0.15 67 0.15 68 0.27 69 0.15 7 -0.73 72 0.15 73 0.15 74 0.15 75 0.36 76 0.36 8 0.03 9 -0.99 > 13.2 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 7 donor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 5 8 24 29 32 33 rings 6 18 21 22 25 26 30 rings 6 29 33 34 36 37 38 rings 6 4 10 11 12 13 15 rings > 38 > 1 > 1 > 0 > 0 > 0 > 1 > 2 > 043C3FEC00000001 > 119.2926 > 60.988 > 11049842 53 18130793291730647046 11445158 3 18116149956995310703 12342043 65 15502938493822318728 12422481 6 17911225127367959545 12788726 201 18196648725539543775 13540713 5 18189885577760922286 13726171 33 17986408886499113400 13782708 43 15647616627804633232 14347329 18 17917444128364756949 14790565 3 18271258118656546253 14950920 106 17677057828401995377 15001296 14 18270687600749774829 15021287 119 17896308139166080224 15131766 46 17750797846881562909 15238133 3 18130782330899786392 15328829 1 18409731725634410152 17809404 112 15841257242394511742 19246450 95 17833529220638971792 19319366 153 18334013908341368584 21033650 10 17906198457165355052 21120745 212 17980490276052581295 21796203 349 17532651235695939458 23559900 14 17702673133376475486 249057 25 18340196424012901933 25223398 141 17627797418249720440 38570 142 18189920719415401780 4058900 60 17985571986889247369 5223283 242 14332582042093008969 563151 74 17895489097567105512 5912855 24 18116433828701396259 6058803 2 18336532919582960342 6700243 42 17414726667300836110 86090 222 16010455430579352859 > 734.53 14.6 5.56 3.06 9.59 4.03 0.83 -9.89 4.19 1.57 -1.32 -3.12 -0.26 -9.3 > 1568.799 > 404.4 > 2 5 10 $$$$