176167 -OEChem-05072410283D 68 74 0 0 0 0 0 0 0999 V2000 -2.4911 -3.0071 -2.8218 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8342 0.9137 -3.1264 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5472 -1.6803 0.3624 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7319 -0.9975 -0.2814 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8524 -1.1847 -3.2908 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 3.3072 0.0173 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 1.2387 -1.1709 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0020 -1.6480 0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5597 -0.2189 0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7513 -2.4639 -0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0802 -0.2316 0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2647 -2.3908 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 -2.2065 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1031 -1.1820 -0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1863 -0.9486 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4519 -1.3860 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6294 -2.0337 0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4579 -0.9974 -1.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1555 -2.8162 2.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7519 -2.4909 1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7094 0.4618 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1383 0.1596 -1.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2837 -3.2618 3.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 -1.8837 -2.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5628 -3.1027 2.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0783 1.3229 -0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0551 0.0523 -2.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8517 1.6150 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6472 0.8643 0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2250 2.3844 -0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4373 2.8639 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8679 0.9325 1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1099 2.1728 0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9904 3.4666 2.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6820 2.5041 -1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7407 4.5638 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6230 3.0148 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4304 1.5231 2.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9970 2.7708 2.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2109 -2.1187 1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0979 0.3221 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3065 0.3384 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5146 -2.0936 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4258 -3.5109 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3305 -0.6500 1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3975 0.8167 0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7521 -2.9349 -1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5269 -2.9051 0.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4411 -0.7238 -1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 -1.4333 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6655 -1.5018 -0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8306 -2.9498 2.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7557 -2.3761 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1601 -3.7399 4.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4249 -3.4573 3.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3427 -1.5409 -4.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0221 0.2004 1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4797 2.5558 -1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2183 -0.0403 0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8485 2.5359 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6574 4.4376 2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2705 3.1201 -2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0130 4.6524 -0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4681 5.3769 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2249 4.5805 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9693 4.0386 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2145 1.0012 2.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4477 3.2110 3.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 2 27 2 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 5 24 1 0 0 0 0 5 27 1 0 0 0 0 5 56 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 6 36 1 0 0 0 0 7 21 1 0 0 0 0 7 35 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 40 1 0 0 0 0 9 11 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 12 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 17 1 0 0 0 0 13 19 2 0 0 0 0 14 16 2 0 0 0 0 14 49 1 0 0 0 0 15 21 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 20 2 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 23 1 0 0 0 0 19 52 1 0 0 0 0 20 25 1 0 0 0 0 20 53 1 0 0 0 0 21 29 2 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 23 54 1 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 33 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 34 2 0 0 0 0 32 38 1 0 0 0 0 32 59 1 0 0 0 0 33 37 2 0 0 0 0 33 60 1 0 0 0 0 34 39 1 0 0 0 0 34 61 1 0 0 0 0 35 37 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 38 39 2 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 M END > 176167 > 1 > 1 168 196 167 38 227 39 204 134 185 58 118 98 100 127 16 214 222 122 49 150 148 194 111 77 128 43 220 162 203 67 136 202 99 161 45 10 212 74 116 84 198 88 147 138 175 108 191 140 54 218 75 50 206 164 171 57 53 110 160 158 200 182 144 132 102 141 72 187 89 30 82 37 91 79 174 60 177 173 76 46 188 228 92 86 109 6 103 146 129 73 28 193 209 36 93 95 215 70 199 40 7 47 186 125 224 23 14 22 124 139 20 59 42 229 48 27 80 17 213 41 181 208 130 159 66 151 225 226 56 216 105 165 163 170 32 197 61 210 63 149 83 152 153 176 223 44 169 33 166 78 183 69 135 114 11 51 29 5 155 123 117 121 68 64 85 217 34 21 180 106 52 31 221 112 8 71 81 178 120 119 172 24 143 219 87 15 156 90 104 113 101 142 3 19 154 25 179 26 211 145 55 184 131 12 13 97 133 62 18 137 107 201 157 205 4 9 65 2 35 115 190 126 94 189 96 195 207 192 > 50 1 -0.57 11 0.27 12 0.27 13 -0.15 14 -0.3 15 0.41 16 -0.05 18 0.06 19 -0.15 2 -0.57 20 -0.15 21 0.17 22 0.06 23 -0.15 24 0.62 25 -0.15 26 -0.05 27 0.62 29 -0.15 3 0.05 30 -0.3 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.16 36 0.26 37 -0.15 38 -0.15 39 -0.15 4 -0.81 49 0.15 5 -0.49 52 0.15 53 0.15 54 0.15 55 0.15 56 0.37 57 0.15 58 0.15 59 0.15 6 0.05 60 0.15 61 0.15 62 0.15 66 0.15 67 0.15 68 0.15 7 -0.62 8 0.26 > 6.4 > 14 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 5 donor 1 6 cation 1 7 acceptor 5 3 13 14 16 17 rings 5 5 18 22 24 27 rings 5 6 26 28 30 31 rings 6 13 17 19 20 23 25 rings 6 28 31 32 34 38 39 rings 6 4 8 9 10 11 12 rings 6 7 21 29 33 35 37 rings > 39 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0002B02700000001 > 86.1414 > 71.235 > 10816530 145 17459195234170026827 11007060 377 17894625967816742823 11331351 85 17827948392123674331 11578080 2 17060072393065074247 11828422 8 14685040333988302531 12655364 74 18054807327488849064 131258 43 16985441023122598837 14150022 121 18263375844139848547 15082195 135 18200013119814463076 15119646 57 18272093781372729377 15351334 14 17703525349831131582 15513586 35 18338235960025590121 15968369 153 18270415987096408484 16112460 7 18339932519816387248 16114785 44 18341623628491838603 18393751 57 18115605750758970449 21033648 29 17386280995898736151 21756936 100 18265615386069469067 21792965 68 18041269999036192820 22956985 138 16093213896701808786 27425 322 18121786019482053991 3552219 110 18336829814235562447 3610482 184 18131637759631427140 392239 28 18043553650316640281 4144715 1 17386288822431923282 437795 83 18341330115396874372 469060 322 16805332080893273883 50677037 204 18409725167219777980 5252454 2 16554791696447008377 57527585 103 17970895890206954179 > 765.96 17.97 5.18 3.11 46.55 2.23 -0.94 16.79 0.16 -2.63 2.61 -6.71 -1.66 -2.11 > 1724.506 > 405.1 > 2 5 10 $$$$