16203667 -OEChem-05072405133D 58 62 0 1 0 0 0 0 0999 V2000 -1.1567 3.0085 -1.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0124 4.7274 1.4642 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5822 3.9998 1.8776 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3331 3.3086 -2.4049 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6869 -1.3882 -1.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8457 1.6245 -0.1753 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4120 0.0402 -0.0533 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 0.2453 -0.6168 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4858 -2.1202 -0.7243 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7244 -2.8792 -0.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5049 -2.4250 1.5343 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3927 -3.1498 1.9517 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8864 -4.4740 0.8456 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6862 3.3625 1.2078 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1909 3.1796 1.0279 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2444 2.9590 -0.1582 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0032 3.5299 -0.4372 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2592 2.9286 -1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2023 0.4366 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1710 1.3326 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1903 -0.5318 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7924 -1.8527 -0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6309 -1.0701 -0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4762 -2.9412 -1.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3358 -2.4587 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9851 -2.7658 -1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8430 -1.1536 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5814 -1.1543 1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7458 -3.2254 0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7576 0.0393 -0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2413 -0.0172 1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4124 1.1845 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1423 1.1545 0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9707 -3.4539 0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0757 2.7753 2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0701 2.1313 1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0165 3.6518 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 4.6166 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2514 1.8369 -0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1541 3.2981 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9809 4.7866 1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5184 3.8458 1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9092 2.0997 0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5317 2.9778 -2.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7475 -2.3931 -2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6871 -4.0002 -1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4282 -3.1690 -2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7116 -3.3233 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -4.2621 0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9456 -2.7230 2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0809 -1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8099 -0.0397 2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3560 2.1058 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6441 2.0555 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 -2.4222 2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6504 -3.6518 2.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0814 -4.9199 1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3951 -4.8088 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 14 1 0 0 0 0 2 41 1 0 0 0 0 3 15 1 0 0 0 0 3 42 1 0 0 0 0 4 18 1 0 0 0 0 4 44 1 0 0 0 0 5 23 1 0 0 0 0 5 26 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 20 2 0 0 0 0 7 21 1 0 0 0 0 8 19 2 0 0 0 0 8 23 1 0 0 0 0 9 22 1 0 0 0 0 9 23 2 0 0 0 0 10 22 1 0 0 0 0 10 34 2 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 50 1 0 0 0 0 12 34 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 13 34 1 0 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 29 2 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 30 2 0 0 0 0 28 31 2 0 0 0 0 29 49 1 0 0 0 0 30 32 1 0 0 0 0 30 51 1 0 0 0 0 31 33 1 0 0 0 0 31 52 1 0 0 0 0 32 33 2 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 16203667 > 1.2 > 1 67 105 208 194 169 10 164 84 6 108 47 241 124 151 177 134 112 24 173 50 254 73 263 128 265 257 184 76 136 51 78 22 118 225 57 31 228 221 8 141 148 133 247 63 220 64 9 250 101 249 181 253 192 187 125 165 190 238 150 104 109 14 114 35 223 153 103 25 214 33 15 23 77 217 91 115 264 87 202 97 41 120 49 80 90 43 81 251 12 117 75 106 193 224 162 37 255 126 45 188 135 149 252 209 166 197 261 16 259 260 59 36 191 244 258 171 195 82 152 132 179 207 53 159 30 110 203 145 147 21 122 230 157 242 127 19 215 72 99 156 44 52 170 176 222 121 239 163 237 168 32 116 56 34 129 235 46 92 62 200 119 123 160 154 218 232 161 248 71 182 212 60 107 130 58 96 236 262 100 227 186 95 201 158 245 231 79 74 48 240 131 167 219 206 111 69 54 66 138 226 196 7 140 216 98 38 88 18 205 17 174 102 89 183 20 70 175 172 180 211 185 233 27 39 139 42 61 5 144 178 204 4 213 68 189 28 243 199 198 93 234 13 85 55 256 2 40 143 11 137 113 86 26 146 229 3 83 94 155 246 210 142 65 29 > 47 1 -0.56 10 -0.63 11 0.03 12 -0.85 13 -0.85 14 0.28 15 0.28 16 0.54 17 0.28 18 0.28 19 0.11 2 -0.68 20 0.04 21 0.23 22 0.49 23 0.7 24 0.18 25 -0.18 26 0.28 28 -0.15 29 -0.3 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.55 4 -0.68 41 0.4 42 0.4 43 0.15 44 0.4 49 0.15 5 -0.36 50 0.27 51 0.15 52 0.15 53 0.15 54 0.15 55 0.4 56 0.4 57 0.4 58 0.4 6 0.05 7 -0.57 8 -0.57 9 -0.62 > 8 > 20 1 1 acceptor 1 11 cation 1 11 donor 1 12 donor 1 13 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 3 6 7 20 cation 3 6 8 19 cation 3 8 9 23 cation 4 10 12 13 34 cation 5 1 14 15 16 17 rings 5 11 25 27 28 29 rings 5 6 7 19 20 21 rings 6 27 28 30 31 32 33 rings 6 8 9 19 21 22 23 rings > 34 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 00F73F9300000001 > 84.8741 > 102.27 > 10670039 82 18412550916692587108 1100329 8 18409456869333625527 11513181 2 17774157882120102654 12422481 6 18052000029516368809 12633257 1 17836083365118713108 12925494 130 16542429744771177912 13140716 1 18340774848628015077 140371 6 18339649940800303597 14363568 33 17981042234398851536 14950920 106 18115572765442681610 15001296 14 18336553797956842236 15444296 8 16158720373017714004 15927050 60 16971679694075850198 17852330 134 17766249327770665543 19315092 285 16734358622135992018 19611394 137 18045786955653924586 20764821 26 17984394585892726816 23559900 14 18190730037614905175 4144715 1 18195530294913365458 469060 322 18338249253064863832 474144 1 18115038501575460524 4742675 86 17910074025125709308 508706 21 17471851407949562756 5309563 4 18195810888619011298 6004065 56 18271796935673768615 79837 15 18050852109195849219 > 630.51 10.46 6.78 1.57 6.37 1.84 0.14 -7.07 3.54 -5.5 1.58 0.66 0.43 0.28 > 1389.459 > 335.3 > 2 5 10 $$$$