72677371 -OEChem-05102418103D 70 75 0 1 0 0 0 0 0999 V2000 -7.6469 -1.8620 2.5422 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1792 4.5830 -1.1279 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0580 -0.9069 -1.9870 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9028 4.1970 2.0284 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5309 -3.1009 -0.2817 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9340 -1.3833 -1.1814 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7471 0.9569 -1.5573 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4154 3.4030 0.2641 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8989 0.7541 -0.5995 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5803 0.2090 -1.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5669 -1.0943 -0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7477 -0.4559 -2.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6633 0.4380 -2.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9126 1.4914 -0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1034 2.3864 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5302 2.2925 -0.9219 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0976 1.9603 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0377 -2.7606 -1.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7534 3.1721 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9119 3.4162 -1.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9237 0.1773 -1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4279 1.5082 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2282 -3.7269 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6715 3.9445 1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3552 2.2720 0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 3.4722 1.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 -3.8510 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 -4.5030 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8568 0.0859 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6259 -4.7512 1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3088 -5.4034 0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 -5.5276 1.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7661 0.8221 0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8898 -1.3083 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4574 5.4178 2.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7586 -3.2925 0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7084 0.1642 1.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8320 -1.9662 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7413 -1.2300 1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2134 -1.8072 -0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4948 -0.9598 0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4488 -0.9261 -3.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6122 0.1791 -2.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4691 1.1840 -3.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9677 -0.4852 -2.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1351 2.3602 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1783 -3.0654 -2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9046 -2.8525 -2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1020 4.2051 0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8246 3.1639 -2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1193 3.6303 -2.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7545 0.5763 -0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3177 4.8674 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3784 1.9150 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9250 1.7669 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4246 5.2827 -1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1783 -4.4176 -0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5562 -4.9019 1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4688 -6.0077 1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6699 -6.2290 2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7510 1.9089 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1941 -1.9334 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3175 5.8628 3.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6902 5.2427 3.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1325 6.1362 1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4938 -2.6169 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1427 -4.3102 0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6709 -3.0087 1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4166 0.7369 2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8552 -3.0516 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 20 1 0 0 0 0 2 56 1 0 0 0 0 3 21 2 0 0 0 0 4 26 1 0 0 0 0 4 35 1 0 0 0 0 5 27 1 0 0 0 0 5 36 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 49 1 0 0 0 0 9 21 1 0 0 0 0 9 29 1 0 0 0 0 9 55 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 46 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 24 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 22 25 2 0 0 0 0 22 52 1 0 0 0 0 23 27 1 0 0 0 0 23 28 2 0 0 0 0 24 26 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 28 57 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 37 1 0 0 0 0 33 61 1 0 0 0 0 34 38 2 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 37 39 2 0 0 0 0 37 69 1 0 0 0 0 38 39 1 0 0 0 0 38 70 1 0 0 0 0 M END > 72677371 > 1 > 1 62 123 46 134 141 91 110 100 154 42 120 166 69 99 150 186 79 61 205 132 151 173 124 136 54 202 64 56 188 160 33 183 125 32 177 164 15 211 18 200 139 131 208 206 65 40 63 198 204 129 31 161 36 210 181 72 153 155 182 67 212 83 76 194 43 5 197 60 112 84 176 96 127 73 55 90 59 192 156 93 68 108 189 140 103 126 98 143 145 104 77 185 170 3 167 78 105 97 12 163 114 23 116 201 10 107 52 11 45 85 142 70 130 169 158 168 157 41 7 38 48 16 111 146 82 180 25 29 86 22 117 179 190 149 19 144 196 109 102 20 50 199 89 49 172 39 28 34 14 137 24 53 81 178 162 58 171 35 147 135 21 17 88 133 27 101 75 118 47 87 66 174 92 209 37 187 165 94 80 13 106 113 128 159 175 121 115 95 119 2 152 4 74 213 57 193 148 51 6 191 138 184 44 71 30 122 26 207 203 9 195 8 > 52 1 -0.19 10 0.16 11 0.21 12 0.21 13 0.3 14 -0.16 15 -0.33 16 0.48 18 0.41 19 -0.15 2 -0.68 20 0.28 21 0.69 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 0.12 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.28 36 0.28 37 -0.15 38 -0.15 39 0.19 4 -0.36 49 0.27 5 -0.36 52 0.15 53 0.15 54 0.15 55 0.37 56 0.4 57 0.15 58 0.15 59 0.15 6 -0.69 60 0.15 61 0.15 62 0.15 69 0.15 7 -0.66 70 0.15 8 0.03 9 -0.55 > 9.2 > 15 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 cation 1 8 donor 1 9 donor 4 6 10 11 12 rings 5 8 14 15 17 19 rings 6 17 19 22 24 25 26 rings 6 23 27 28 30 31 32 rings 6 29 33 34 37 38 39 rings 6 7 10 13 14 15 16 rings > 39 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0454F7FB00000001 > 131.1291 > 76.308 > 10074138 170 17476053092650335576 10190108 129 18337968860235658716 10258939 38 16515973558303054630 10290309 65 18338782524974344916 11070050 100 18129375063226833688 11534866 41 18054242196303634019 12218070 45 17617647104515867841 12758862 65 18187934945375757778 12788726 201 17045691653205669726 12977781 61 18188758441193707205 13008946 335 18126568053297074400 14444916 359 18268427009791629648 14910700 183 18194963178250258217 15347590 135 18190176789977554978 15475509 35 18261408723585885175 15911013 46 18190468160489297459 17852330 53 18058470763114821627 17909252 39 18188781530621353691 18393751 57 18051125088775052593 19315092 285 18271819990688864139 19611394 137 18265613174488709834 21133410 38 18198621228231139103 21796203 349 18269844120422070574 22889206 1 18413671296981183699 22956985 138 18262238820404501066 24180151 46 17917708019835016608 244849 19 18187914046538966781 3178227 256 18341615949538478416 4616759 239 17109854775358571354 6376802 137 17902233308544742842 6679774 75 18044380663233290180 79837 15 17763176238764625142 86090 222 18040443174159815018 9896288 288 17476070706848870896 > 751.93 13.71 9.11 2.31 25.07 3.23 0.04 4.77 11.65 -16.62 5.38 0.89 -0.96 4.67 > 1654.619 > 408.8 > 2 5 10 $$$$