16746558 -OEChem-04192422303D 56 59 0 1 0 0 0 0 0999 V2000 2.0006 -0.1690 2.8714 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0718 1.3972 -0.1291 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3861 1.6167 1.2255 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1335 3.6832 0.1057 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5620 -0.7296 1.2557 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0885 -2.4862 0.5098 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6972 -1.4533 -0.3127 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4974 1.2176 -0.0429 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 -0.2337 2.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4203 0.8657 1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9251 -1.3033 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8053 0.4148 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0801 -0.6031 -0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 -0.6603 1.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8607 1.0469 -0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4471 -0.9922 -2.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1745 -1.1915 0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2121 0.6544 -2.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5078 -0.3662 -2.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0617 -0.5737 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3093 0.7999 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9896 2.5756 0.0060 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0510 -2.5956 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 3.3756 -1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5101 2.6313 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5026 1.3633 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9569 -0.0587 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1820 -0.8437 0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1537 -0.5960 -1.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6039 -2.1657 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5757 -1.9178 -1.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8007 -2.7027 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3399 0.1458 3.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3425 -1.0866 2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7798 1.7513 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3128 1.1499 1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0681 -1.2667 -0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1928 -2.3511 0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4162 1.8477 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9033 -1.7850 -2.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0346 1.1457 -2.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7823 -0.6728 -3.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7441 -3.2300 0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6605 3.0200 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3505 -3.5277 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0305 0.5356 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7547 2.9557 -2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7683 4.4165 -1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3345 3.3749 -1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8964 1.7887 0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8759 1.9707 -0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0299 -0.4372 1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9793 0.0048 -2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7785 -2.7773 1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7283 -2.3363 -2.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1289 -3.7322 -0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 21 2 0 0 0 0 4 25 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 17 1 0 0 0 0 6 23 1 0 0 0 0 6 43 1 0 0 0 0 7 20 1 0 0 0 0 7 23 2 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 32 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > 16746558 > 1.2 > 1 129 190 91 138 213 102 125 22 106 94 157 104 212 113 45 134 27 162 59 217 24 55 7 100 175 200 183 224 34 75 148 72 141 85 19 84 167 98 99 236 128 110 80 26 244 254 146 76 25 251 221 17 176 70 21 63 164 228 172 97 191 71 255 215 73 57 206 139 259 66 252 14 194 48 161 56 218 111 214 49 60 124 136 46 115 41 230 226 20 10 158 145 130 122 11 170 156 173 207 233 248 92 112 61 69 123 245 256 246 209 220 189 135 103 153 89 154 132 109 182 140 143 51 87 219 192 258 68 168 114 198 126 74 81 225 5 262 238 142 260 243 208 47 58 42 240 9 65 83 43 205 210 211 204 149 12 242 53 54 90 52 31 8 2 165 231 163 96 188 121 38 203 169 93 95 118 131 107 119 32 105 229 179 174 116 133 223 36 166 117 222 39 261 78 150 28 86 108 171 44 234 232 199 247 250 241 147 137 152 35 37 216 13 18 16 4 127 186 237 67 196 15 33 197 3 227 82 235 187 185 23 177 195 101 193 30 257 77 64 239 151 159 40 184 249 160 144 50 253 178 6 120 201 88 202 181 29 155 180 79 62 > 43 1 -0.57 10 0.14 11 0.44 12 -0.14 13 -0.14 14 0.71 15 -0.15 16 -0.15 17 -0.24 18 -0.15 19 -0.15 2 -0.43 20 0.14 21 0.72 22 0.36 23 0.04 25 0.66 26 0.42 27 -0.14 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.27 45 0.15 46 0.37 5 -0.66 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 0.03 7 -0.57 8 -0.73 9 0.3 > 9.8 > 10 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 8 donor 3 6 7 23 cation 5 6 7 17 20 23 rings 6 12 13 15 16 18 19 rings 6 27 28 29 30 31 32 rings 6 5 9 10 11 12 13 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 7 > 00FF883E00000001 > 69.9137 > 50.771 > 10591671 39 18408326587779575030 10815517 723 17916009339322379255 11488393 25 17416413052113804263 12106331 60 18409450306475956095 13782708 43 17917426493076195183 14117953 113 18271792567966484855 14347424 109 8934994846749076182 14415361 349 17845638357677647199 1454969 45 18407754850713371765 14767858 380 18040154028312912549 14856354 85 18339922731754867631 15131766 46 15286783493727916846 15328829 1 17603307089346473366 15350500 55 13334746760511764598 15352257 5 17203891876821841367 15685185 35 17242469441322186188 15968369 153 18270392935611266241 16120349 21 11095889246145724148 18608769 82 18343580767731253946 19311894 1 9655279450943116973 20511986 3 14707209937094141736 20567600 234 15213315105358345860 21796203 349 18118992358806283073 2303208 19 17561358470178252105 249057 25 17677041340143410656 2747138 104 18411983602683303155 4461854 278 18129389349323216999 4516262 110 16877949365388950718 5381727 24 18261107483886720258 550186 72 18334573504195195389 6673363 416 18339653312756806780 70634741 139 16515693290433271243 999808 66 16415484830752492437 > 615.14 21.9 3.25 2.06 4.02 2.02 0.09 -5.5 10.39 6.04 0.48 -3.6 -0.42 -0.49 > 1329.205 > 336.5 > 2 5 10 $$$$