69030058 -OEChem-04262404463D 66 69 0 1 0 0 0 0 0999 V2000 -8.3933 -1.2684 0.9032 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3307 0.5685 -0.3734 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8116 -3.7148 -1.6693 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8237 -0.4048 1.0963 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7765 -0.1661 0.7059 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8349 -1.0956 -0.5215 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7075 3.1710 0.0683 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5522 2.6079 1.4540 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3894 -1.3431 2.6199 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4083 -0.8540 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2883 -0.7085 1.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3215 -0.2859 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9257 -0.7252 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8087 -0.5843 2.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7452 0.7082 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9460 -1.4682 -1.5771 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6266 -1.9216 -0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6032 -2.5415 -2.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7503 0.1438 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6034 1.6878 -0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7655 1.0527 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6363 0.4655 1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3252 1.8589 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4151 2.9979 -0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4398 -1.6983 -1.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5971 -2.5628 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7091 2.2601 0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 2.6559 -1.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4963 1.6992 1.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 3.9662 -1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7765 -2.1161 -1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3810 -2.9808 0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 3.7951 -1.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8058 -2.7574 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6892 -0.4415 1.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1356 -1.9176 -0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0915 -0.4232 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8682 -0.1582 2.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0039 -1.7639 2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9960 -1.3084 0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8741 -0.0551 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3999 -1.2876 -1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2499 0.3191 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1294 0.4646 2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1961 -1.0429 2.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0469 1.7166 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1174 0.5187 -1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7835 -0.6238 -2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5235 -1.7646 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9622 -2.8054 -3.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5728 -2.2017 -2.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0746 0.8640 -1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4494 -1.2002 -2.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5021 -2.7696 0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 1.1029 0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 4.1036 0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1206 2.5490 -1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1575 2.0085 2.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4457 4.8568 -1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7002 -1.9458 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -3.4835 1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8172 4.5460 -2.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7529 -3.0832 0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2266 -4.3735 -2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4708 -1.3847 3.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 -1.9938 2.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 3 18 1 0 0 0 0 3 64 1 0 0 0 0 4 35 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 6 49 1 0 0 0 0 7 24 1 0 0 0 0 7 27 1 0 0 0 0 7 56 1 0 0 0 0 8 27 2 0 0 0 0 8 29 1 0 0 0 0 9 35 1 0 0 0 0 9 65 1 0 0 0 0 9 66 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 48 1 0 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 28 2 0 0 0 0 21 27 1 0 0 0 0 21 52 1 0 0 0 0 22 29 2 0 0 0 0 22 35 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 25 53 1 0 0 0 0 26 32 2 0 0 0 0 26 54 1 0 0 0 0 28 33 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 30 33 2 0 0 0 0 30 59 1 0 0 0 0 31 34 2 0 0 0 0 31 60 1 0 0 0 0 32 34 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 M END > 69030058 > 1.2 > 3 235 35 239 270 258 154 55 264 79 201 168 206 81 61 118 226 22 196 90 82 219 140 185 205 127 285 212 188 199 254 269 149 247 230 78 88 224 2 26 257 169 155 48 131 183 109 280 126 66 9 27 190 179 209 172 51 1 231 191 213 116 272 249 268 178 166 74 21 245 128 267 273 161 130 203 54 222 115 13 46 7 83 125 220 217 164 210 59 111 260 165 156 234 23 250 96 60 94 218 145 11 241 197 45 252 136 238 37 271 208 49 189 193 184 84 68 237 44 121 200 221 187 105 144 119 97 141 236 47 106 134 71 282 33 32 255 124 70 281 266 58 177 242 12 8 160 170 117 114 275 72 104 129 103 112 69 17 232 151 100 62 28 39 173 277 186 6 216 10 87 143 5 120 43 215 152 92 41 194 63 77 162 159 276 262 16 283 34 175 91 108 40 80 204 207 171 113 192 57 24 279 98 76 137 4 153 181 75 110 25 147 64 259 73 158 214 99 263 195 278 18 163 122 202 56 211 142 233 198 20 15 256 284 174 150 244 228 65 95 52 227 133 265 42 102 146 89 148 243 107 253 157 50 139 251 286 180 182 225 31 248 30 53 246 229 36 14 123 67 167 86 135 223 240 176 38 101 138 29 93 261 132 274 85 19 > 51 1 -0.56 10 0.27 11 0.27 12 0.27 13 0.28 14 0.28 15 0.28 16 0.51 17 -0.14 18 0.28 19 0.1 2 -0.36 20 0.08 21 -0.15 22 0.09 23 -0.15 24 0.1 25 -0.15 26 -0.15 27 0.41 28 -0.15 29 0.16 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.54 4 -0.57 49 0.4 5 -0.81 52 0.15 53 0.15 54 0.15 55 0.15 56 0.4 57 0.15 58 0.15 59 0.15 6 -0.87 60 0.15 61 0.15 62 0.15 63 0.15 64 0.4 65 0.37 66 0.37 7 -0.6 8 -0.62 9 -0.8 > 12.2 > 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 1 7 donor 1 9 donor 3 7 8 27 cation 6 1 5 10 11 13 14 rings 6 17 25 26 31 32 34 rings 6 20 23 24 28 30 33 rings 6 8 19 21 22 27 29 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 21 > 041D50AA00000003 > 127.5027 > 76.126 > 10076449 9 18059029272399326822 10864689 126 18261399884907472691 11534866 41 17531253872766574259 11607047 141 16414100520476321495 11828532 37 17313958544756163963 12422481 6 18342169011732989786 12539745 222 17023731318139042850 13140716 1 18269823380715347268 13165054 146 11455030559585226346 13402501 40 18411413995282685108 13751561 76 18335709329565562010 14725015 67 18260539009381795673 14910700 183 18410013243402953955 15264996 44 18271540731920462374 15328829 1 17632288030723175685 15840311 113 17703805687131807115 16728300 4 17606936448591798658 19301679 30 18334580157663746577 1979834 28 18343306993478041229 21197605 99 18270678808898232039 21304304 249 18260826011960193490 21585482 310 17967825976648946555 24771293 8 18342738559257311381 392239 28 18410005559579334551 394071 54 18341058480063177091 4093350 32 16415207757980181831 86090 222 18335710450672793115 > 671.9 17.32 4.69 2.11 33.79 2.39 -0.21 -7.98 -11.67 -2.87 2.4 -1.38 -0.53 3.04 > 1434.372 > 369.4 > 2 5 10 $$$$