9933475 -OEChem-04192410353D 60 64 0 0 0 0 0 0 0999 V2000 -4.1525 1.4786 -1.0838 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9056 1.8143 -0.7116 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2125 0.6496 0.6748 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1799 3.1992 0.9715 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9397 -1.0569 -0.0968 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3141 -1.3573 0.7270 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4444 -1.2820 -1.7654 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7476 -1.0620 -0.7891 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9294 -2.1040 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8528 -0.9591 1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5700 -3.1675 0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8593 -2.4156 1.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2998 0.2090 -0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2201 1.2538 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8689 0.8101 -0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6102 1.3988 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7562 2.0951 0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1673 0.2699 -1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 0.5174 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8602 -0.1920 -1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7359 -0.0130 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9974 -0.9828 0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4448 1.6559 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8923 -0.6599 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9404 0.1804 -0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 0.0257 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4440 0.5454 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4802 0.1072 0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0277 -1.4236 1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7537 -0.8555 1.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3039 -0.8709 -0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8365 -1.6580 -1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2296 3.8498 1.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9524 -1.7481 -0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8683 -2.4931 -1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9401 -0.4640 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7199 -0.4398 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4599 -3.6912 1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8936 -3.9141 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8363 -2.7946 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3691 -2.5431 2.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2635 0.5816 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4034 0.0711 -1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5062 2.1933 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1391 1.5082 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9304 0.6726 -2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5919 -0.1394 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8156 -0.2669 -1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2694 2.1589 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0914 0.8622 -1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7829 -2.0480 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2522 -2.1781 2.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9809 -1.1778 2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5930 -0.2295 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4752 -1.9106 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9637 -0.6399 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1653 -2.5368 -2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9043 3.1996 2.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7376 4.7054 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3881 4.2508 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 26 1 0 0 0 0 3 28 1 0 0 0 0 4 17 1 0 0 0 0 4 33 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 22 1 0 0 0 0 6 24 1 0 0 0 0 6 51 1 0 0 0 0 7 20 1 0 0 0 0 7 32 2 0 0 0 0 8 26 2 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 23 1 0 0 0 0 18 20 2 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 21 27 1 0 0 0 0 22 29 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 31 1 0 0 0 0 25 50 1 0 0 0 0 27 28 2 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 M END > 9933475 > 1 > 14 76 243 149 184 189 128 47 42 225 94 4 206 131 61 78 238 153 87 12 268 180 147 244 100 104 275 138 48 43 155 203 140 135 59 191 211 255 79 117 253 236 175 234 141 276 95 25 250 248 245 35 99 10 105 33 123 125 270 241 44 58 181 251 112 118 62 210 197 262 216 16 134 247 158 192 65 199 23 145 273 108 70 71 198 249 97 182 98 194 17 221 109 19 56 222 242 226 132 60 233 265 45 195 217 258 84 36 21 92 86 228 162 101 1 160 96 69 142 227 90 215 230 66 129 187 91 232 82 53 64 148 190 235 214 41 256 113 121 77 57 263 34 186 207 80 114 30 137 106 205 231 136 267 143 18 166 240 188 110 266 37 88 83 51 144 72 274 252 171 85 26 15 277 272 269 146 151 201 156 120 176 46 102 127 237 167 209 111 259 52 139 219 5 115 154 163 164 55 116 126 229 218 193 9 159 178 173 152 208 204 260 177 68 3 220 239 63 7 224 29 133 202 39 271 74 32 213 183 261 40 168 73 122 172 38 223 174 254 11 20 170 200 6 13 28 2 119 150 161 27 264 169 185 130 31 103 75 22 257 124 212 67 179 157 50 196 107 246 8 54 24 89 49 93 81 165 > 35 1 -0.19 10 0.27 13 0.27 15 0.28 16 0.08 17 0.08 18 -0.15 2 -0.36 20 0.31 22 -0.15 23 -0.15 24 -0.33 25 -0.15 26 0.39 27 0.19 28 0.08 29 -0.15 3 -0.17 30 -0.15 31 0.18 32 0.47 33 0.28 4 -0.36 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.27 52 0.15 53 0.15 57 0.15 6 0.03 7 -0.62 8 -0.62 9 0.27 > 9 > 11 1 2 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 3 7 8 32 cation 5 5 9 10 11 12 rings 5 6 21 22 24 25 rings 6 16 17 18 19 20 23 rings 6 21 22 27 28 29 30 rings 6 7 8 19 20 26 32 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 009792A30000000E > 96.2299 > 55.951 > 10319688 67 16845566522235391030 10674148 151 16081367488383950360 11409948 35 17749943371754168987 11456790 92 18270976691219492569 117089 54 18050292462985557626 11719270 70 18413393129161283950 12592606 108 18334295336585265198 13383668 1 18260824926241543575 13540713 5 17486762254458809540 13560911 43 18202286922471754105 13782708 43 18261678163472979455 15131766 46 17683814584937043148 15301273 46 16877941650372490670 15352257 5 17313105250618650010 15361156 5 9367341519046238921 16728300 4 18266170631326288894 16994733 274 12895078400739289874 19301679 30 18200316490682518542 19841028 212 18113334181791661418 23559900 14 17894915191436636553 3178227 256 18201730586493330121 335352 9 17988934421942948220 3383291 50 18272091582577184534 3418910 222 11167947995636305363 4112364 45 12823003258113123482 439807 62 16443060574768647850 474113 269 18412543180459896006 6081469 158 17821444664853595181 9831232 110 17095248029744839714 > 634.32 26.38 2.91 1.58 3.08 1.32 -0.35 -18.65 -1.65 -5.79 -1.49 -0.28 -0.21 -0.7 > 1395.421 > 347.7 > 2 5 10 $$$$