56604863 -OEChem-04192417593D 74 77 0 1 0 0 0 0 0999 V2000 5.4542 -0.7182 0.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9103 1.9502 -0.4228 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3169 -1.7856 -1.7357 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6270 -0.4208 -1.0116 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9081 1.1825 0.5172 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4449 -1.7884 0.9990 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7244 1.1465 1.6623 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5527 0.4302 0.8893 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2901 2.1212 2.3877 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5806 2.0563 2.0837 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6784 1.6533 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5605 3.1736 -0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2447 0.9465 -1.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3238 3.6932 -1.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0098 1.4687 -3.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8926 2.9848 -3.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8149 -3.0806 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6566 0.5476 1.5698 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5115 -3.1653 -1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1264 -4.2121 1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0128 -3.2475 -1.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6284 -4.2927 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 -4.3874 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3085 -0.7032 0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5113 1.3903 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7017 1.4878 2.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7584 0.8712 1.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7045 1.0370 1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9661 0.6603 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0345 -0.3909 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1255 1.3454 0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2625 -0.7574 -0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3535 0.9792 0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4220 -0.0721 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0867 -2.4337 -2.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7633 0.3300 -0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7415 1.4285 -0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9544 3.6576 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5260 3.5154 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1781 1.0624 -2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4140 -0.1306 -1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3997 3.5441 -1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1645 4.7726 -2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 0.9901 -4.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0674 1.1907 -3.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5068 3.3322 -4.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 3.2514 -3.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8985 -3.1894 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0064 0.2408 2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -2.3136 -1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9938 -4.0639 -1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5915 -5.1668 0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2788 -4.0856 2.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5324 -2.2981 -1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8551 -3.3904 -2.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2052 -5.1686 1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1158 -3.4158 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7258 -5.3467 -0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2710 -4.3740 -0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4928 -1.6581 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1936 1.0156 3.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 2.4149 2.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4989 1.7603 1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8391 -0.2162 1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1117 1.3596 2.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1132 -0.9006 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1028 2.1687 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2118 1.5554 0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3173 -3.2242 -2.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6496 -2.9243 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3852 -1.7515 -2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6341 -0.0819 -1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6850 1.3819 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9490 0.2103 0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 2 25 2 0 0 0 0 3 32 1 0 0 0 0 3 35 1 0 0 0 0 4 34 1 0 0 0 0 4 36 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 5 25 1 0 0 0 0 6 17 1 0 0 0 0 6 24 1 0 0 0 0 6 60 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 28 2 0 0 0 0 9 10 2 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 48 1 0 0 0 0 18 24 1 0 0 0 0 18 26 1 0 0 0 0 18 49 1 0 0 0 0 19 21 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 22 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 23 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 25 27 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 66 1 0 0 0 0 31 33 2 0 0 0 0 31 67 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 M END > 56604863 > 1.2 > 2 39 161 117 24 15 45 46 115 200 217 133 23 119 145 143 48 59 192 223 7 82 61 230 118 210 26 89 120 97 102 44 131 123 94 14 214 154 16 112 41 222 99 86 165 129 235 11 175 201 110 205 98 128 19 53 66 51 65 163 226 198 209 79 29 76 20 27 177 62 231 63 57 18 189 113 40 126 93 71 237 190 155 109 134 55 225 80 4 132 92 21 185 121 212 28 67 56 75 130 47 84 158 31 68 49 114 195 30 168 146 52 172 32 73 87 151 106 233 105 232 64 13 34 156 162 170 9 36 38 8 88 140 208 180 116 91 211 166 83 95 122 69 169 186 187 10 197 135 149 147 43 108 25 136 5 160 101 183 37 202 74 228 194 227 70 111 58 159 153 182 191 124 218 107 178 96 138 33 157 171 144 152 90 42 141 72 139 229 181 6 81 12 221 174 224 125 234 17 142 35 167 104 215 148 85 204 137 50 150 206 60 176 216 213 196 207 173 54 22 78 164 236 193 188 203 179 184 77 100 199 1 127 219 103 220 3 > 29 1 -0.57 10 -0.23 11 0.3 17 0.3 18 0.36 2 -0.57 24 0.57 25 0.57 27 0.32 28 0.46 29 0.05 3 -0.36 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 0.08 35 0.28 36 0.28 4 -0.36 5 -0.66 6 -0.73 60 0.37 66 0.15 67 0.15 68 0.15 7 0.58 8 -0.71 9 -0.42 > 13.4 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 3 8 10 28 cation 5 7 8 9 10 28 rings 6 11 12 13 14 15 16 rings 6 17 19 20 21 22 23 rings 6 29 30 31 32 33 34 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 035FB8BF00000002 > 89.5596 > 50.752 > 10677351 27 18200611271320472139 11135609 149 17680404685935892978 11796584 16 17489869336826988793 12788726 201 17617663597797062566 13150687 139 18191045550582224052 1361 2 18410008823675326178 14092694 8 17895736504888935455 15001296 14 18272922821999688387 15119646 104 18201434741078351827 15183329 4 18272375291495746397 15250474 111 18272650147610842627 15264996 154 18200882785809653703 15448158 6 17625257512362219122 15484559 13 18335145340640861548 15799311 1 18060143141733306387 17138139 8 17987512796141381814 18365409 1 18270114760071551182 21033648 29 14273734104999472961 21223535 225 17168693121257267845 21304303 282 17469612162842221740 22121540 332 15864341494200522646 25222932 49 17416948677273466068 3004659 81 18341608187967806171 3044373 193 17385445431960862949 338550 245 18343299236661680991 34797466 226 17603302666226178689 3534868 343 18409457963733862269 4093350 32 17894630370458863133 46194498 28 17894910711157876117 463206 1 18201147832588716811 474144 1 18342462504202657967 513532 50 17704357654458350214 5223283 242 17462836585206862437 54076057 255 9150886239389609810 > 687.5 17.49 5.3 2.64 40.09 5.66 -1 -2.82 -5.14 -9.48 -1.61 -2.38 -1.7 -4.66 > 1438.978 > 386 > 2 5 10 $$$$