17773480 -OEChem-09042101513D 41 42 0 1 0 0 0 0 0999 V2000 -2.8651 -1.8781 -1.9133 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 1.8168 1.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9875 -1.9114 1.9167 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1047 -1.9816 0.6520 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8602 0.4606 -0.4246 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9797 -0.9946 1.6613 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8187 3.6743 -0.5586 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9669 2.3491 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3041 2.3197 -0.3500 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5509 0.9842 0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5184 0.3236 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8895 -0.4357 0.0446 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4150 1.5310 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7699 -0.9157 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7011 -1.0628 -1.0933 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2395 0.1487 1.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2065 0.6621 -1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6787 -1.8371 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3864 -0.0223 -1.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 -1.5015 0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1185 -0.2497 -1.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3494 -1.4795 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7528 2.8110 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7245 2.9849 0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0694 1.8817 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5567 0.1374 0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4623 -1.7239 -0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4049 0.2456 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 0.2629 2.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9505 -1.7831 2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0374 1.6159 -1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1016 4.2467 -1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6019 3.6449 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6564 0.5842 -2.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0247 0.6396 -1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0073 -0.5141 -2.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8590 -2.7947 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6518 0.0058 -2.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0619 -2.1726 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4264 -2.2792 -2.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5535 -2.6146 2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 40 1 0 0 0 0 2 13 2 0 0 0 0 3 20 1 0 0 0 0 3 41 1 0 0 0 0 4 20 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 28 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 12 26 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 16 29 1 0 0 0 0 17 21 1 0 0 0 0 17 31 1 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 17773480 > 1 > 1 25 94 118 42 226 138 109 255 89 127 31 259 244 163 84 32 2 152 135 183 209 82 208 227 58 169 228 137 48 267 19 176 106 186 215 171 190 230 254 173 76 86 61 80 99 22 14 257 198 260 206 45 38 217 236 203 185 239 143 59 168 33 237 272 72 24 200 179 157 78 189 40 223 205 167 85 191 231 10 93 133 71 271 75 105 232 251 187 81 119 103 60 44 269 177 13 65 52 180 266 256 165 141 162 142 140 35 202 188 114 250 66 197 123 112 39 184 16 69 233 108 6 63 7 70 62 20 225 128 102 216 12 243 151 116 218 111 199 131 224 74 170 27 238 18 265 164 268 242 11 204 247 47 110 43 29 129 95 192 240 68 234 219 30 214 149 174 144 88 172 122 126 229 3 9 50 26 249 97 161 221 113 248 246 87 263 55 115 261 96 77 37 153 181 241 156 182 252 235 253 28 100 104 120 5 210 211 213 15 195 49 21 51 196 262 46 155 101 207 79 193 23 34 194 154 64 150 98 41 139 270 4 132 136 212 17 91 83 73 130 92 145 121 146 258 178 67 201 175 222 125 264 8 117 159 245 220 36 148 124 166 57 158 147 160 107 90 53 56 134 54 > 31 1 -0.68 10 -0.18 12 0.36 13 0.57 14 -0.15 15 0.28 16 -0.3 17 -0.15 18 -0.15 2 -0.57 20 0.66 21 -0.15 22 -0.15 28 0.37 29 0.15 3 -0.65 30 0.27 31 0.15 32 0.36 33 0.36 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.4 41 0.5 5 -0.73 6 0.03 7 -0.99 8 0.18 9 0.33 > 7 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 3 3 4 20 anion 5 6 10 11 14 16 rings 6 11 14 17 18 21 22 rings > 22 > 0 > 3 > 0 > 0 > 0 > 1 > 2 > 010F33A800000001 > 32.542 > 66.123 > 10498660 4 17095240353852161902 12077114 3 11815627328251701354 12202030 40 17560794395128061024 12363563 72 18201995525640242716 12553582 1 18335423452093813641 12596599 1 17561084756091849239 12633257 1 15625681469556934987 12788726 201 18263637364672328717 12892183 10 13470407747314215086 13103583 49 14907637652932770302 14251751 93 18046637702627248340 14429115 67 16916210208928540447 15210252 30 17749101201528698604 15635459 17 18192988446718425739 16752209 62 18264756680388603013 17349148 13 17603596197344608592 17357779 13 18272645753342405671 19862831 5 18113334206479698638 20645477 70 18197487635641334293 20775438 99 17478859020576482231 20871999 31 18337110055749615124 21634736 98 18261688029688130708 21731516 1 18272091625278132032 23419403 2 15653859916535729312 23557571 272 18340192004528698776 238 59 17256216763572908551 26353 1 18040711497836012661 2838139 119 15213883652208055982 3027735 51 17702375157583871431 3286 77 16415472778968822927 427121 178 10809618160769742988 5262128 65 18342178928807084273 5895379 119 15360470387229322940 7097593 13 11455602129136608740 81228 2 18337659837518222273 90525 40 17756433660043677688 > 414.33 7.95 2.88 1.88 0.63 1.91 -0.1 -4.85 -4.32 -0.98 0.06 -0.53 -0.6 0.09 > 874.542 > 233 > 2 5 10 $$$$