69981961 -OEChem-05072422483D 70 75 0 0 0 0 0 0 0999 V2000 7.1428 2.1348 -1.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6121 0.8528 -0.4100 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 0.1391 0.7786 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 -0.6078 0.2119 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3671 -0.1700 0.8996 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3223 1.1227 -0.8452 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4446 2.8560 -1.9148 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0791 -1.4295 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3755 -1.2178 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4524 -1.1973 1.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1313 0.0712 -0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2374 0.0933 1.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0029 -0.4065 -0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5013 -2.8378 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2255 1.3462 1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6465 -3.7402 0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 -3.2061 -1.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6801 1.1827 0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1702 -5.0110 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 -4.4770 -1.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3446 0.1508 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5375 0.4347 1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1626 1.7880 -0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5489 -5.3794 -0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4990 1.6230 -0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8870 0.2834 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3382 0.8909 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0216 -0.2128 2.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4897 0.5602 0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4615 1.8340 -0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5881 1.6046 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4812 1.6434 -1.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7668 2.3615 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5970 0.3006 1.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8582 2.0803 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7729 1.0487 1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9637 3.4900 -1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1498 -1.2120 -2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0511 -2.0700 -0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1073 -2.0126 1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4211 -1.2124 1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5488 0.9440 -0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0482 0.0664 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5075 0.1081 2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6043 0.9711 1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2425 -0.4957 -1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6465 0.6191 -0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1684 1.6025 2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7995 2.2247 0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2347 -1.3546 0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3853 -3.5091 1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7714 -2.5270 -2.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2868 -5.7132 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6974 -4.7645 -2.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5168 2.3687 -1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9572 -6.3687 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5651 -0.2896 1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8197 -0.7393 3.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2550 -0.9579 2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6187 0.5324 3.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1626 2.4992 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7728 1.0285 -2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5559 -0.5015 2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6800 3.7877 -1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6223 2.8396 -2.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7819 2.6487 0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6198 0.8226 2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3926 4.3740 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7751 3.1917 -2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0112 3.8202 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 32 1 0 0 0 0 2 27 1 0 0 0 0 2 32 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 13 1 0 0 0 0 4 21 1 0 0 0 0 4 50 1 0 0 0 0 5 21 2 0 0 0 0 5 29 1 0 0 0 0 6 21 1 0 0 0 0 6 30 2 0 0 0 0 7 30 1 0 0 0 0 7 64 1 0 0 0 0 7 65 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 19 1 0 0 0 0 16 51 1 0 0 0 0 17 20 2 0 0 0 0 17 52 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 24 2 0 0 0 0 19 53 1 0 0 0 0 20 24 1 0 0 0 0 20 54 1 0 0 0 0 22 26 2 0 0 0 0 22 28 1 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 31 1 0 0 0 0 29 34 2 0 0 0 0 30 31 1 0 0 0 0 31 33 2 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 35 1 0 0 0 0 33 37 1 0 0 0 0 34 36 1 0 0 0 0 34 63 1 0 0 0 0 35 36 2 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 M END > 69981961 > 1.2 > 2 116 201 148 110 91 123 128 72 169 60 74 187 182 125 97 139 198 62 199 152 214 219 227 218 34 177 100 229 146 160 157 44 183 170 89 105 151 68 112 98 147 82 185 178 61 164 224 195 27 115 194 47 102 107 49 129 137 20 133 66 173 210 87 7 175 204 162 179 190 176 131 211 106 79 200 83 223 217 135 230 25 99 205 234 168 167 96 86 121 127 63 78 85 216 203 120 220 145 144 56 92 171 94 161 51 93 109 17 212 59 156 80 42 225 158 126 73 166 159 181 67 134 50 197 196 221 113 52 35 14 108 188 70 232 11 37 153 208 141 38 172 104 28 13 101 23 71 31 41 226 174 231 88 206 117 43 140 165 130 55 39 36 138 143 228 58 103 95 180 213 65 186 18 163 69 75 84 215 132 150 118 119 12 149 29 15 6 8 22 19 233 191 57 202 189 48 142 207 222 21 111 114 53 209 5 192 124 90 16 136 9 81 24 154 40 30 46 193 122 10 3 54 76 77 155 64 184 32 26 4 1 33 45 > 47 1 -0.36 11 0.27 12 0.27 13 0.37 14 -0.14 15 0.41 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.36 20 -0.15 21 0.72 22 -0.14 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 0.08 28 0.14 29 0.31 3 -0.81 30 0.41 32 0.56 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 0.14 4 -0.87 5 -0.62 50 0.4 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.62 63 0.15 64 0.4 65 0.4 66 0.15 67 0.15 7 -0.9 8 0.14 > 7.8 > 12 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 1 7 donor 4 4 5 6 21 cation 5 1 2 25 27 32 rings 6 14 16 17 19 20 24 rings 6 18 22 23 25 26 27 rings 6 29 31 33 34 35 36 rings 6 3 8 9 10 11 12 rings 6 5 6 21 29 30 31 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 41 > 042BD70900000002 > 136.6825 > 61.085 > 10 15 18041000631208591425 10165383 225 18343025493232310193 10190206 1 18340194310973908575 102385 1 17695053792827472913 10290309 65 18267017263769013885 10369192 42 18409166602401039885 11062273 23 18198631123456000571 11297750 10 17412459508995362107 11991303 11 18340204184428143855 13150687 139 17418096498635242367 13673619 4 12107787428002405918 13757389 114 18337954592332696029 13911987 19 18343014468204670761 14150023 24 18410005516234243634 14294032 229 18410855503616294847 14400156 350 18120643635612236863 14849402 71 17095814312129049284 14856354 85 17095529533983993993 14937079 2 18124876759975666470 15183329 4 15195566783982975829 1577012 14 18334570265804879112 15890870 6 18411136918405772381 15927050 60 18341889705863573870 16992610 120 18337684083103804972 19304152 47 18333729092708329053 19841028 212 12319193767687673396 20505436 4 18186799193045578610 21033648 29 18341599443266984473 22149856 69 12468908746538930484 23522609 53 17822296851069153836 23559900 14 17609229961918808551 23729398 52 17910688565546886335 24771750 20 18200877258028384031 2747138 104 11169909481651253360 3610482 184 17968945318146015846 397638 26 18341043082083253288 4046055 4 17621023696583655175 4058900 60 18270404884631900371 4408954 64 16738079545531307059 504843 32 18410570712999184855 5219985 13 18409725136742835639 5219985 9 8646767807317266147 563151 40 18335701697566945410 59755656 520 18272366494721956423 6009941 240 18059291072072285882 6086070 43 16917065607838106690 613672 6 8357975636511233761 6669772 16 18201441337346986599 6698420 124 17988931084441544985 9689198 14 18040158413854784704 9896288 288 18262522631860395603 > 724.8 24.29 5.29 1.91 13.81 10.03 -0.26 -31.51 -0.12 -6.49 2.85 1.2 -0.08 -0.63 > 1603.902 > 387.5 > 2 5 10 $$$$