68489847 -OEChem-04252403363D 39 40 0 1 0 0 0 0 0999 V2000 -1.9960 1.0446 1.9848 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1196 -0.8507 2.7289 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8373 -1.7915 -0.8945 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4893 -3.2900 0.3198 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 -2.1471 -1.6045 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7053 0.6388 -2.3543 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7713 -0.0334 -0.0563 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4303 3.4045 0.6957 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1629 2.7961 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 1.7946 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6429 2.3869 -0.0014 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5723 0.8358 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1832 0.1237 -1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8156 1.6491 -2.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8316 1.0821 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8909 0.5044 1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9001 -1.3753 0.4597 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1005 -0.9073 -0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8068 -0.5246 1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4011 -1.2184 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3459 -1.8486 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0343 -2.2737 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 3.7682 -0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2095 2.9331 1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0292 2.2785 -1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3361 2.1718 -2.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9726 0.3167 -3.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5132 -1.3902 1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 1.0407 2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 0.0907 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5633 -1.4482 -1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4206 3.1696 0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 4.3015 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1105 -2.0160 0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9764 -1.2081 1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4260 -2.8819 0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6193 -0.2739 3.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7596 -2.0988 -0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0558 -3.8822 -0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 19 1 0 0 0 0 2 37 1 0 0 0 0 3 21 1 0 0 0 0 3 38 1 0 0 0 0 4 22 1 0 0 0 0 4 39 1 0 0 0 0 5 22 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 27 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 25 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 18 1 0 0 0 0 14 26 1 0 0 0 0 16 19 2 0 0 0 0 16 29 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 28 1 0 0 0 0 18 20 2 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 68489847 > 0.8 > 1 257 187 258 219 35 197 149 183 116 50 243 180 40 120 143 93 136 57 49 221 20 135 152 214 11 71 153 189 175 54 8 244 222 238 235 5 13 80 39 265 15 227 81 168 18 4 259 142 216 232 264 111 129 239 218 212 47 151 132 17 185 77 6 169 131 73 225 103 64 164 262 3 16 22 83 207 154 114 55 247 41 36 74 124 156 59 190 70 234 51 229 115 46 112 184 19 224 121 194 167 31 188 134 155 9 145 72 267 85 139 191 89 248 12 209 266 32 181 109 2 241 24 170 102 63 161 208 21 263 201 228 106 26 206 253 92 67 25 233 250 157 195 130 178 117 147 202 75 200 79 88 101 205 113 230 94 105 100 56 91 226 163 69 196 44 128 251 38 141 107 236 104 27 127 48 42 123 165 260 86 198 23 179 192 261 204 171 150 76 242 84 52 237 217 122 68 66 140 61 133 220 231 82 43 34 118 173 87 245 65 37 158 137 33 210 45 255 7 162 28 193 256 215 126 176 30 186 246 213 199 166 99 97 174 10 90 177 252 78 160 254 138 62 223 96 119 14 98 53 146 108 249 29 110 182 95 144 125 148 211 240 58 203 159 60 172 > 32 1 -0.57 10 -0.18 11 0.33 13 -0.15 14 -0.3 15 0.57 16 -0.15 17 0.36 18 -0.15 19 0.08 2 -0.53 20 -0.15 21 0.28 22 0.66 26 0.15 27 0.27 29 0.15 3 -0.68 30 0.37 31 0.15 32 0.36 33 0.36 34 0.15 37 0.45 38 0.4 39 0.5 4 -0.65 5 -0.57 6 0.03 7 -0.73 8 -0.99 9 0.18 > 7 > 14 1 1 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 1 8 cation 1 8 donor 3 4 5 22 anion 5 6 10 12 13 14 rings 6 12 13 16 18 19 20 rings > 22 > 1 > 1 > 0 > 0 > 0 > 1 > 18 > 0415127700000001 > 31.5727 > 71.201 > 10064457 181 17625281718174640952 104564 63 18410578344722988158 11578080 2 17823110433286161468 12403259 327 17699555957966843440 12553582 1 18195826269134294447 12633257 1 17560508620815481562 12788726 201 18340501035968081313 13004483 165 18120061053015029176 13140716 1 18341063986000487937 14817 1 10062685148772594188 15881359 60 17391614610893681724 16752209 62 18411423916709867039 16945 1 18046624504129827344 20600515 1 17986393506267997787 21731516 1 18187092770791508552 23419403 2 16616099673540939591 23598291 2 17968678054709808828 2748010 2 17327200757557901133 2803657 2 18263938789497244491 3286 77 15840455677053744767 34934 24 17908997839011805653 35225 105 17911767251130359906 465052 167 17534377507596119521 484985 159 16667353120729740858 81228 2 18201449124522912459 84936 31 13339303062996950052 90525 40 18045245776398511589 > 408.46 5.27 3.52 1.95 0.19 0.54 -0.15 -2.53 -1.14 2.88 0.15 -1.36 0.07 -1.4 > 868.102 > 227.4 > 2 5 10 $$$$