16203668 -OEChem-04192419453D 59 63 0 1 0 0 0 0 0999 V2000 -1.5662 2.7520 -1.1483 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3993 4.6413 1.3072 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2630 4.1411 1.6145 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8133 3.1030 -2.6282 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6138 -1.4731 -0.7742 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0875 1.3463 0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5164 -0.3266 0.3828 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0638 0.0739 -0.4222 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4739 -2.3269 -0.2675 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 -3.2315 0.2517 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6510 -1.9736 1.5955 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9853 3.2848 1.1539 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5899 2.7156 -0.1309 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4934 3.1917 0.8943 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4125 3.4148 -0.6059 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8483 2.8493 -1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3667 0.1929 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3729 0.9807 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2702 -0.8315 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7817 -2.1317 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7076 -1.2282 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4887 -2.9292 -1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0081 -2.8354 -0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3761 -2.2754 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7874 -0.9286 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1784 -4.5902 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5953 -0.7588 0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9086 -2.9030 0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5627 0.1755 -1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1919 0.4648 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3227 -5.5355 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1531 1.4057 -0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9548 1.5459 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2793 2.7534 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4320 3.3154 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1425 2.1870 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4977 4.4799 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9263 1.7686 -1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7403 3.3276 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3641 4.6379 1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1943 4.0345 1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1562 1.7079 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0152 2.6761 -2.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5983 -3.0324 0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6595 -2.4565 -2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7696 -3.9842 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 -3.3182 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4328 -3.3610 -1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3683 -4.7599 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7918 -4.8114 -0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8351 -3.9191 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1658 -2.1526 2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9426 0.0843 -1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8164 0.5750 2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7206 -5.3545 1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1442 -5.4079 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9843 -6.5749 0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9894 2.2592 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4046 2.5102 0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 40 1 0 0 0 0 3 14 1 0 0 0 0 3 41 1 0 0 0 0 4 16 1 0 0 0 0 4 43 1 0 0 0 0 5 21 1 0 0 0 0 5 23 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 18 2 0 0 0 0 7 19 1 0 0 0 0 8 17 2 0 0 0 0 8 21 1 0 0 0 0 9 20 1 0 0 0 0 9 21 2 0 0 0 0 10 20 1 0 0 0 0 10 26 1 0 0 0 0 10 44 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 28 2 0 0 0 0 25 27 1 0 0 0 0 25 29 2 0 0 0 0 26 31 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 30 2 0 0 0 0 28 51 1 0 0 0 0 29 32 1 0 0 0 0 29 53 1 0 0 0 0 30 33 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > 16203668 > 1 > 1 21 85 162 207 257 31 111 243 126 50 38 260 104 37 80 107 71 32 270 13 55 27 234 60 230 44 168 173 39 235 29 76 302 18 305 127 215 275 143 26 244 48 30 113 134 22 242 301 24 103 237 138 172 41 306 258 246 216 83 187 133 79 227 58 53 197 57 217 135 221 155 272 231 188 42 298 118 182 303 35 277 179 63 290 308 66 259 192 142 276 99 205 151 202 123 175 125 15 287 88 161 84 247 238 268 108 266 206 34 77 136 284 147 129 310 304 239 250 59 185 208 140 9 196 109 131 293 203 178 292 98 90 43 183 294 160 100 212 282 116 87 177 255 120 33 254 110 167 297 271 248 114 307 36 251 154 139 64 184 7 226 153 137 45 283 105 193 261 149 19 56 171 17 291 70 47 11 288 281 23 170 199 157 101 218 274 82 278 92 86 94 72 191 252 256 152 96 65 267 223 213 145 51 52 49 181 214 10 299 279 222 176 210 150 25 286 62 240 249 148 300 28 262 265 146 273 174 166 180 12 115 253 91 220 81 95 228 158 209 211 296 14 169 117 78 119 200 204 189 232 236 106 46 75 219 164 68 5 225 269 194 165 201 74 67 245 54 285 224 241 190 122 159 16 195 128 61 73 112 144 309 233 280 289 264 93 229 40 263 89 8 97 130 20 69 141 295 186 156 163 124 198 121 132 102 6 2 4 3 > 42 1 -0.56 10 -0.87 11 0.03 12 0.28 13 0.54 14 0.28 15 0.28 16 0.28 17 0.11 18 0.04 19 0.23 2 -0.68 20 0.41 21 0.7 22 0.18 23 0.28 24 -0.18 26 0.37 27 -0.15 28 -0.3 29 -0.15 3 -0.68 30 -0.15 32 -0.15 33 -0.15 4 -0.68 40 0.4 41 0.4 42 0.15 43 0.4 44 0.4 5 -0.36 51 0.15 52 0.27 53 0.15 54 0.15 58 0.15 59 0.15 6 0.05 7 -0.57 8 -0.57 9 -0.62 > 9 > 19 1 1 acceptor 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 3 6 7 18 cation 3 6 8 17 cation 3 8 9 21 cation 5 1 12 13 14 15 rings 5 11 24 25 27 28 rings 5 6 7 17 18 19 rings 6 25 27 29 30 32 33 rings 6 8 9 17 19 20 21 rings > 33 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 00F73F9400000001 > 72.2451 > 97.138 > 10670039 82 18411145762275529284 1100329 8 18410300246291951579 11513181 2 17916588618155475718 12422481 6 18049750445990191393 12633257 1 17906172854743937924 12925494 130 16900747415656263368 12978246 48 18266740186617255360 13140716 1 18268433614833710733 15001296 14 18336549434164515724 15927050 60 16539898217810190918 17852330 134 17693913591603370623 19315092 285 16735198679058120674 19611394 137 17756713301418097778 21623110 236 18197779895160170969 23559900 14 18199476467561933774 392239 28 17983298127696535153 4144715 1 18267590118097355378 469060 322 18266472064551489176 474144 1 17969237783527650252 4742675 86 18052786257754924420 508706 21 17613997392069367740 5309563 4 18051695734918847955 6004065 56 18343012316710911783 9981440 41 17904484005036512443 > 619.89 10.32 7.28 1.37 6.15 0.77 0.22 6.82 -3.18 -7.41 -1.09 1.05 -0.99 -0.58 > 1356.791 > 332.9 > 2 5 10 $$$$