24794246 -OEChem-04192403383D 57 60 0 1 0 0 0 0 0999 V2000 1.2969 -3.9417 0.5735 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3423 -2.3980 -0.6804 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8590 0.1747 -0.3269 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0185 -1.7395 0.2504 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0927 0.2770 0.0391 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.0733 -2.9506 -0.8044 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4303 -2.0719 0.4910 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2325 -0.8491 0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7033 -0.3324 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8433 0.4091 -0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0646 -2.7255 -0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1015 1.2288 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 -2.7559 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3569 -2.3950 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9563 1.4940 0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2559 1.9172 -1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1133 -1.4930 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9655 2.4476 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 2.8707 -1.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1199 3.1359 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3536 -1.5317 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6258 -0.8526 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9821 0.9332 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9231 2.0984 0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1868 0.5431 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0688 2.8736 0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3325 1.3181 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6430 2.5325 1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2707 -0.7005 -1.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2735 2.4834 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4579 -2.8196 1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8713 -0.5375 1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2828 -1.1473 1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8059 -0.2569 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4841 0.1341 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5516 1.4632 -0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9802 0.0137 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0455 -2.0657 -1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5306 -3.6408 -1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1071 -2.9956 -0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8535 0.9898 1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6174 1.7251 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8086 -0.9031 1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6288 2.6573 1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3878 3.4047 -2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9056 3.8785 -0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4449 -1.5805 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6036 -0.4180 1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0390 3.7827 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2788 1.0260 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6625 3.5995 1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7944 2.3837 0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4683 1.9727 2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1369 -0.6773 -2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3659 -1.5777 -0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3862 -0.8170 -2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1659 3.0863 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 6 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 31 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 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 16 19 2 0 0 0 0 16 42 1 0 0 0 0 17 21 2 0 0 0 0 17 43 1 0 0 0 0 18 20 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 25 27 2 0 0 0 0 25 29 1 0 0 0 0 26 30 2 0 0 0 0 26 49 1 0 0 0 0 27 30 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > 24794246 > 1 > 1 252 261 156 12 267 231 26 29 249 32 200 144 97 198 208 193 178 63 44 253 241 5 240 201 234 211 183 217 212 66 159 251 136 106 244 89 25 259 67 133 243 16 123 164 194 79 204 273 80 30 39 55 137 104 8 99 158 190 237 14 49 65 152 272 271 230 209 34 157 117 216 162 74 179 83 266 43 112 46 235 47 225 108 111 110 126 35 186 109 24 213 73 102 170 250 91 180 59 57 239 165 268 130 233 191 214 146 98 56 210 195 174 160 236 143 227 189 36 96 22 258 48 224 70 248 58 116 124 149 75 76 50 222 202 269 53 177 169 103 229 197 125 140 238 132 206 18 205 52 88 215 114 218 107 121 150 226 264 173 71 232 15 242 247 4 90 221 203 175 128 135 161 141 142 86 255 119 28 171 9 257 85 94 274 188 7 167 219 182 196 153 45 163 220 105 42 64 176 13 166 113 265 270 263 168 10 246 184 185 68 129 101 192 228 120 151 77 81 262 20 3 17 223 147 145 78 51 245 27 148 41 95 187 61 127 72 260 138 33 172 254 207 23 19 154 115 122 181 40 60 37 54 100 38 256 31 199 92 11 93 134 69 118 82 139 2 21 6 131 84 87 155 62 > 38 1 -0.57 10 0.37 12 0.1 13 0.72 14 0.2 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.02 20 -0.15 21 -0.04 22 0.46 23 0.08 24 -0.14 25 -0.14 26 -0.15 27 -0.15 28 0.14 29 0.14 3 -0.36 30 -0.15 4 -0.66 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 49 0.15 5 -0.84 50 0.15 57 0.15 6 -0.41 7 0.3 8 0.37 9 0.3 > 7.2 > 8 1 1 acceptor 1 3 acceptor 1 5 cation 1 6 acceptor 5 2 6 14 17 21 rings 6 12 15 16 18 19 20 rings 6 23 24 25 26 27 30 rings 6 4 5 7 8 9 10 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 017A548600000001 > 95.898 > 40.6 > 10050765 1 18410293627073128618 10533779 1 18335972151578641324 10595046 47 18341887460343939247 10675989 125 18336830780265645418 10816530 90 18335428924947915078 11135609 187 18410290294700291905 11273773 42 18341890810070069565 1200032 147 18187366536892559128 12107183 9 18261097579497444322 12422481 6 17240196656013046612 12821665 9 18412821392342649551 13248334 5 18192710051746132322 13540713 4 18263664964243475538 1361 87 13254504414353285309 14251764 75 18409452479048990792 14294032 229 18198628924374547251 14394314 77 18411986824099731185 14565420 104 18113615660071640378 14849402 71 18118966893107220042 14931854 50 17917717906891883904 15064981 113 17418106412284860054 15198563 99 17698992213803987679 15289351 153 18412256251844897360 15347591 1 18410012165313629354 15439362 3 18410859885116368294 15684393 108 12319456623500717928 15685185 35 18264208174442262733 15803439 3 16917072191405703166 15840311 113 18335424504935573917 15980000 95 17761214311480907394 16112460 7 18408604742984397440 16126227 98 18411702114800467673 17899979 129 18342464703531887990 18393751 57 18114465566192126139 19053607 189 18412254026197991144 19302320 297 17968100858603814812 19304671 126 17988374688977930188 19438510 23 18187364354616584874 20058555 10 18410012139253058057 20691028 202 18336825389976096260 21033648 144 18187358806115287903 21033648 29 17895203207100211923 21298829 104 18409448106751684853 23522609 53 17630615514613372169 23569914 152 17628661673728848662 24204213 133 17898553295357378698 245318 6 18187664504232658045 270888 7 18408885161314302578 2748736 6 18408880758920368952 2835820 40 18196094335878495273 2838139 119 18262515867375664967 3610482 184 18202557393752574839 3918712 181 18341041990972513376 393628 179 18200019789635891344 393628 194 18335142041811365661 4073 2 18334579040776772299 437795 171 18045780083427098317 44249763 50 17488448853761016800 44802255 64 17345480469255999486 5104073 3 17894347791438453706 5219985 13 18411138052044770198 54583773 228 18412538801133767981 5718773 13 9727638297470134076 5776283 40 18270960270821691121 6036956 94 18338525144896332505 6327066 14 18410572911499324135 636775 72 17979635960066980824 636775 8 8790343161682059024 6712543 237 14996283621922572337 6898599 12 18271242824051321183 7288768 16 18040718107816885658 9849439 229 18407761451994034610 > 584.83 22.48 4.66 1.18 6.9 1.12 -0.16 -26.49 -2.82 -3.11 0.2 -0.16 -0.33 -2.07 > 1256.661 > 323.6 > 2 5 10 $$$$