41309059 -OEChem-04272400453D 58 61 0 1 0 0 0 0 0999 V2000 -4.2793 -0.6700 -1.3130 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9845 -3.2629 1.5147 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3034 -1.6643 -1.0752 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2747 0.1217 -2.5243 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1566 -2.3698 -1.4618 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -2.2486 -0.2209 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7401 -1.3972 -1.1183 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2333 -2.3210 0.6763 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 2.1466 0.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2844 -1.2568 -1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3294 -3.1460 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 -0.4587 -1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6249 -2.3537 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0941 -1.4990 0.3867 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9224 -2.4198 0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9929 -0.2809 1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8446 0.8649 0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2716 0.4387 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3893 2.0299 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2102 0.9657 0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5126 2.8172 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7758 1.7336 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7577 0.0188 1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1759 -2.6908 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1253 2.4915 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4349 4.0481 -0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7660 2.6087 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7480 0.8937 2.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0323 3.7208 -0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1706 4.4855 -1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 -3.5344 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2522 2.1887 2.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5368 -0.5438 -1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2642 -1.8097 -2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3465 -3.7599 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2165 -3.8225 0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 0.1358 -0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6679 0.2110 -2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4646 -3.0552 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6198 -1.8073 0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 -1.2132 -0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 -0.5332 2.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9514 0.0586 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3392 -2.6705 1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9381 0.3051 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5573 2.4787 0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3896 2.0821 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1454 -0.9859 1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2266 1.9122 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3205 4.6442 -0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3785 3.6165 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1255 0.5666 3.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 4.0819 -1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0752 5.4375 -1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8632 -4.3483 0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8766 -3.9653 -0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9239 -2.9118 0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2440 2.8696 3.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 15 2 0 0 0 0 5 24 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 24 1 0 0 0 0 8 44 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 46 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 25 2 0 0 0 0 20 45 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 22 47 1 0 0 0 0 23 28 2 0 0 0 0 23 48 1 0 0 0 0 24 31 1 0 0 0 0 25 29 1 0 0 0 0 25 49 1 0 0 0 0 26 30 1 0 0 0 0 26 50 1 0 0 0 0 27 32 2 0 0 0 0 27 51 1 0 0 0 0 28 32 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 41309059 > 1.2 > 1 137 2 162 112 111 237 256 117 43 130 28 128 221 153 195 199 31 143 172 133 232 71 167 109 216 78 222 272 49 10 285 142 99 70 200 248 136 149 100 251 4 250 39 90 168 107 286 154 188 275 36 236 5 225 35 84 269 163 45 264 63 224 196 219 267 268 211 47 217 151 126 230 157 58 131 29 8 233 121 21 226 243 281 113 52 33 279 164 166 183 202 276 141 7 262 238 79 258 34 94 189 41 72 227 234 280 245 204 77 178 215 110 96 89 145 95 180 56 220 184 185 209 123 144 277 241 116 30 97 247 85 193 74 120 235 159 228 81 16 150 218 179 44 240 82 106 101 260 14 119 265 115 223 174 160 88 13 92 187 273 207 138 53 254 148 91 135 190 186 214 212 134 122 274 62 25 161 124 246 271 20 210 257 253 108 22 176 259 46 104 231 229 171 213 198 165 69 152 282 155 173 15 48 55 32 147 244 270 132 98 76 283 102 206 40 19 6 197 83 170 182 105 73 38 37 284 60 59 75 208 42 125 191 87 51 181 266 18 139 54 201 66 17 118 114 68 242 255 80 93 169 57 278 9 129 192 86 261 158 205 24 50 177 12 249 146 156 23 67 203 263 65 103 11 27 127 252 26 3 140 64 194 61 175 239 > 43 1 1.45 10 0.3 11 0.3 12 0.36 13 0.36 14 0.36 15 0.57 16 0.18 17 -0.18 18 -0.01 2 -0.57 20 -0.3 21 -0.15 22 -0.15 23 -0.15 24 0.57 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.06 32 -0.15 4 -0.65 44 0.37 45 0.15 46 0.27 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 58 0.15 6 -0.66 7 -0.85 8 -0.73 9 0.03 > 9.2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 cation 1 9 donor 5 9 17 19 20 21 rings 6 18 22 23 27 28 32 rings 6 19 21 25 26 29 30 rings 6 6 7 10 11 12 13 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0276538300000001 > 60.834 > 55.931 > 10815517 723 17912934885455866698 11059048 146 18048893071517091244 11513181 2 18060420218004162518 12422481 6 18197191708521484472 12788726 201 17620487130418562769 12978246 48 18337672022424778537 13583140 156 17385991884870969849 13590594 115 18192430767080273466 14251757 17 15338577002002408929 14289585 56 17976555909372713712 14955137 171 18120957013305608031 15021287 119 18339923701646888170 15081414 286 18408600370976358308 15274700 147 12811378176922849578 15276724 80 18196369222638429110 15475509 8 17914632557353750950 16067690 210 16558763294912378649 20739085 24 18338805502816600792 20764821 26 17974832995900231981 21860390 5 18340760533702439246 21987440 362 15549683002411521057 24771293 8 18271233955734684626 3493558 16 17559683819432565114 474 4 18263914587499183707 50150288 127 16616509873695590705 5081480 168 18342189825540210446 6086070 43 18046039615499484159 > 618.99 11.77 5.84 1.77 5.1 2.28 -0.14 0.02 -1.54 -7.35 0.85 2.32 0.34 -2.57 > 1315.428 > 345.6 > 2 5 10 $$$$