71152510 -OEChem-04192416263D 39 39 0 1 0 0 0 0 0999 V2000 4.2255 -2.8200 -1.4870 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2754 -2.7486 0.7846 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5247 0.0092 0.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4025 -1.7904 -0.8171 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8654 -0.1332 1.0176 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3913 -0.8544 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1134 -1.0471 0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6767 -0.0411 0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1621 1.2190 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8965 -0.7869 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6223 -1.4366 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1910 0.0081 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6328 2.2698 1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9630 1.4070 -0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7794 -2.3971 -0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9044 3.5088 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 2.6459 -1.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7053 3.6969 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4011 -0.7091 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6540 0.0580 2.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4992 -1.8119 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2846 -1.1038 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9264 -0.5507 1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8834 -1.9573 1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8204 0.1540 1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6043 0.9313 0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7412 -1.0052 -0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9946 -1.7559 0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9800 -0.5586 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8339 -1.9306 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1038 0.9680 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3625 0.1988 1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7946 2.1365 2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6104 0.6070 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2716 4.3269 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 2.7917 -2.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9176 4.6612 -1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9825 -3.4381 -1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3300 -0.4406 -0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 38 1 0 0 0 0 2 15 2 0 0 0 0 3 19 1 0 0 0 0 3 39 1 0 0 0 0 4 19 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 19 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 14 17 2 0 0 0 0 14 34 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > 71152510 > 0.8 > 1 129 109 244 241 240 49 204 179 124 171 166 94 248 146 268 72 223 117 115 7 246 137 203 144 257 169 20 175 235 82 219 230 135 255 176 191 250 157 150 243 222 118 78 233 256 8 227 183 265 139 114 95 131 71 9 234 36 213 263 239 142 245 249 35 270 130 3 185 236 224 101 26 77 210 269 152 190 108 195 226 164 192 262 34 6 189 182 43 80 76 212 30 18 64 194 242 198 106 162 163 111 228 68 254 105 69 100 165 173 58 126 206 127 14 217 12 247 193 199 81 215 153 252 197 32 225 19 5 54 134 25 272 16 237 33 113 84 187 200 188 154 229 168 261 62 48 2 39 148 125 267 66 29 97 23 216 93 147 50 60 47 259 51 96 57 180 141 86 104 133 79 120 53 10 155 209 46 181 112 231 220 202 38 138 17 11 167 253 59 88 61 21 119 102 136 238 83 22 67 214 31 172 13 74 70 85 178 42 264 4 103 41 75 159 90 160 107 196 207 186 27 99 28 37 232 45 258 161 73 55 156 121 122 87 140 63 177 110 143 98 170 260 184 221 251 132 24 91 128 205 211 149 89 116 201 266 56 271 158 40 52 65 92 218 145 174 151 208 15 123 44 > 22 1 -0.65 11 0.06 12 0.06 13 -0.15 14 -0.15 15 0.66 16 -0.15 17 -0.15 18 -0.15 19 0.66 2 -0.57 3 -0.65 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.5 39 0.5 4 -0.57 5 0.14 9 -0.14 > 9 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 2 15 anion 3 3 4 19 anion 6 9 13 14 16 17 18 rings > 19 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 043DB37E00000001 > 31.0213 > 35.637 > 12616971 3 18202285819203176739 12617007 42 18408888416904904626 13009979 54 17987813916472324849 13533116 47 18340207492433546555 13590594 115 18191034412993767721 13899415 180 18264753407328215510 13955234 65 18267026231233447473 14170010 4 18410853291222620081 14178000 15 18413389830140993496 14178000 29 18342741771471115550 15806764 133 18041827442588262037 17539 30 17904203633565605484 1813 80 18341336578557542790 18186145 218 17894904157871290651 18222031 100 18270686363793321194 20238998 120 18339919317039335736 20388580 30 18411705365573869430 20645477 70 18336824299117687275 21304303 282 16977284974463833540 23419403 2 17914025669810739880 23558518 356 17755574189595539194 23559900 14 18410569613513489435 283562 15 17973447603345192890 3057174 1 17832723630945607212 312423 11 18342470257214251993 5281201 14 18333725832564257533 57262259 84 18050291362649827886 59755656 215 18336547239093310092 633830 44 18187917418336310779 7364860 26 18339643450856994128 7471813 234 18272368659570122673 77188 2 18341894031327436656 81228 2 17902811664930112482 9841814 1 18113886165574808914 9971528 1 18413102844831635155 > 367.53 10.38 4.26 1.24 22.58 2.26 0.19 -8.12 1.89 -7.59 0.94 -0.89 0.25 0.08 > 736.97 > 214.4 > 2 5 10 $$$$