20689569 -OEChem-05102422543D 70 74 0 1 0 0 0 0 0999 V2000 3.1732 1.4914 1.3746 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0418 4.9593 -1.4293 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 2.9928 -2.4154 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2921 -0.6874 -2.0687 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6105 -0.2248 -0.4673 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6655 -1.1622 1.5291 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8373 1.5319 -0.5827 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1789 0.9629 0.1833 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2154 1.4555 -0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6054 1.0751 -2.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 -0.2738 -1.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0978 2.0124 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9639 -1.2565 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6095 -2.4149 -0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8754 1.9291 1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9583 -3.4614 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0319 -2.1997 2.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8395 1.0902 1.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6148 3.2037 0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7513 2.8120 1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6604 -3.3597 1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1611 3.2866 0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8182 2.9662 -0.3739 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4796 1.5336 1.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 3.6472 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7939 0.6942 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0479 3.6027 -1.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7810 -0.6983 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8230 1.2221 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7551 -1.5264 0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7408 -1.2997 -1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7973 0.3940 1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7632 -0.9801 1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1775 -2.6517 -0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6601 -3.3514 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 -3.1462 -1.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1333 -4.6149 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6702 -4.4098 -1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1384 -5.1441 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6748 0.6921 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 2.5252 -0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1571 0.9097 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 1.8096 -2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3474 1.0158 -2.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6686 -1.0801 -2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0696 -0.4077 -2.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 2.2563 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5517 2.9206 0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8270 -2.5303 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6833 -4.3551 -0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8213 -2.0699 3.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0422 0.0960 2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 3.8955 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1879 4.3710 1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7434 2.8599 1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 -4.1625 1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8268 3.3910 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2829 0.8733 1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1033 4.6520 0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0605 1.1141 -1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9057 2.2815 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8996 -2.5626 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5881 0.8196 1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5463 -1.6178 1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5392 5.3689 -2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2746 -2.9766 1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8155 -2.5930 -2.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4655 -5.1708 1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1072 -4.8206 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7201 -6.1231 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 27 1 0 0 0 0 2 65 1 0 0 0 0 3 27 2 0 0 0 0 4 31 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 13 1 0 0 0 0 6 17 2 0 0 0 0 7 23 1 0 0 0 0 7 26 1 0 0 0 0 7 60 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 14 49 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 21 2 0 0 0 0 16 50 1 0 0 0 0 17 21 1 0 0 0 0 17 51 1 0 0 0 0 18 24 1 0 0 0 0 18 52 1 0 0 0 0 19 25 2 0 0 0 0 19 53 1 0 0 0 0 20 22 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 27 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 61 1 0 0 0 0 30 33 1 0 0 0 0 30 62 1 0 0 0 0 31 34 1 0 0 0 0 32 33 2 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 66 1 0 0 0 0 36 38 2 0 0 0 0 36 67 1 0 0 0 0 37 39 2 0 0 0 0 37 68 1 0 0 0 0 38 39 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 M END > 20689569 > 1.2 > 1 68 249 93 164 136 8 27 172 98 203 214 90 269 42 36 154 231 40 202 4 233 198 83 58 265 190 110 254 192 11 124 238 117 272 256 255 105 162 146 80 74 200 260 114 236 257 187 196 273 209 109 173 153 210 47 67 141 189 280 225 41 88 247 241 84 28 188 59 159 91 2 270 89 134 171 262 167 281 61 97 186 38 148 45 244 248 14 122 157 70 50 199 21 207 125 185 206 180 66 130 220 135 77 149 195 239 218 69 283 213 102 205 230 243 12 29 22 258 71 181 223 276 63 176 104 277 20 275 46 26 229 101 35 216 131 138 75 259 228 278 217 175 112 224 140 133 60 33 156 132 222 235 166 221 119 127 170 64 251 160 17 165 51 191 99 56 37 13 92 78 54 208 194 30 184 106 5 123 155 53 108 94 25 237 55 116 261 193 268 215 147 118 174 168 271 274 142 76 182 284 15 282 7 179 178 86 266 32 87 279 240 145 226 151 62 245 18 57 39 43 72 100 211 163 96 79 183 115 9 264 85 227 242 128 48 252 263 250 267 144 73 82 212 219 95 34 169 23 201 161 6 19 232 49 129 81 113 103 126 65 24 107 246 16 121 253 139 234 10 52 137 158 143 3 197 204 44 152 150 111 177 31 120 > 56 1 -0.36 11 0.37 12 0.28 13 0.41 14 -0.15 15 0.08 16 -0.15 17 0.16 18 -0.15 19 -0.15 2 -0.65 20 -0.14 21 -0.15 22 0.14 23 0.43 24 -0.15 25 -0.15 26 0.1 27 0.66 28 0.09 29 -0.15 3 -0.57 30 -0.15 31 0.4 32 -0.15 33 -0.15 34 0.09 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.15 56 0.15 58 0.15 59 0.15 6 -0.62 60 0.4 61 0.15 62 0.15 63 0.15 64 0.15 65 0.5 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.87 70 0.15 8 0.37 > 12 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 acceptor 1 7 cation 1 7 donor 3 2 3 27 anion 5 5 8 9 10 11 rings 6 15 18 19 20 24 25 rings 6 26 28 29 30 32 33 rings 6 34 35 36 37 38 39 rings 6 6 13 14 16 17 21 rings > 39 > 2 > 0 > 0 > 0 > 0 > 1 > 4 > 013BB2A100000001 > 154.334 > 71.114 > 10462674 296 17123943307381385406 10581848 197 17764077675745208667 10928967 22 18272077297203838166 11285246 1 18118701039279382228 13165054 342 18410296908564494220 14040221 299 18273222971657486254 14251757 5 18413394249904732582 144659 178 17615688874433055044 14840074 17 18337122206454422257 15001296 14 18338800125818031544 15150948 74 18412261778455035017 15320291 9 18121775024155039166 15320467 1 18341331179556882906 16112460 7 17987812799358964642 19319366 153 18113333107179808682 20764821 26 18126542558091448151 24941158 1 15286454601990537570 3298306 158 17836630938888364853 4394409 98 17036967032470821460 4435113 14 17774182195998458724 44880168 125 17418377965148768734 463206 1 18268711778322084248 > 764.18 12.26 7.24 1.98 6.52 3.13 0.45 -0.6 0.76 -3.38 0.99 0.89 -0.41 -0.41 > 1667.885 > 411.5 > 2 5 10 $$$$