70679947 -OEChem-03292404363D 77 81 0 1 0 0 0 0 0999 V2000 -2.1011 0.3583 1.9591 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1487 3.8895 -0.7999 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6809 -0.0330 0.3179 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2761 2.1979 -0.8687 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 2.1888 0.0626 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8040 0.1766 -3.0851 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0105 -0.4385 0.7505 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8860 -1.4333 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9664 -1.6164 1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2230 -2.2225 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3692 -1.3130 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6270 -1.9181 -1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6855 -2.1182 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7397 2.2205 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7914 0.7643 1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9516 1.6085 -0.9548 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7421 3.0466 1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1320 2.8580 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6878 1.1238 -2.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6720 0.4860 -2.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0414 2.6979 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0489 -0.8227 -2.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7722 1.0754 -3.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 -0.9914 -2.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2544 3.0367 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9805 2.4773 1.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3749 -1.8830 -1.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6127 1.1314 1.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0956 -2.1722 -2.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1232 -0.1316 1.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -3.0702 -1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4064 -3.2103 -1.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0184 -1.0994 1.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7739 0.9100 0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0010 -0.5456 2.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8468 -2.4660 1.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8165 -1.9092 2.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7265 -2.8528 2.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9410 -1.8222 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9417 -2.6544 2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7599 -0.9797 2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4887 -2.0093 -1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1530 -3.2958 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4580 -0.2420 0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1087 -1.5392 1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8474 -2.5714 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6748 -0.8889 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7471 -3.1831 0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6681 -1.8265 -0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2358 0.3788 -0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8172 0.7419 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9361 1.6693 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5893 4.0587 0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1991 3.2210 2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 2.5421 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0869 3.9177 0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5667 2.7948 1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8385 2.3757 -0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4509 0.3921 -2.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7683 1.9629 -3.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 1.1826 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9154 2.0534 -3.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8635 4.0339 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9399 3.1392 -0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7351 0.3459 -3.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2816 2.4034 2.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7644 3.1815 2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6686 -1.7897 -1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1389 -2.2815 -2.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5527 -3.8905 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9251 -4.1404 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4527 1.5893 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7977 -0.8853 0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 0.1753 3.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5540 -3.2014 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9515 -2.2344 3.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5629 -3.9070 2.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 21 2 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 3 50 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 4 52 1 0 0 0 0 5 21 1 0 0 0 0 5 25 1 0 0 0 0 5 61 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 65 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 7 73 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 39 1 0 0 0 0 9 11 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 12 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 13 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 51 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 20 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 22 24 1 0 0 0 0 22 27 2 0 0 0 0 23 62 1 0 0 0 0 24 29 2 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 28 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 31 1 0 0 0 0 27 68 1 0 0 0 0 28 30 1 0 0 0 0 28 34 2 0 0 0 0 29 32 1 0 0 0 0 29 69 1 0 0 0 0 30 33 1 0 0 0 0 30 35 2 0 0 0 0 31 32 2 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 33 36 2 0 0 0 0 34 72 1 0 0 0 0 35 37 1 0 0 0 0 35 74 1 0 0 0 0 36 38 1 0 0 0 0 36 75 1 0 0 0 0 37 38 2 0 0 0 0 37 76 1 0 0 0 0 38 77 1 0 0 0 0 M END > 70679947 > 1.4 > 1 46 203 144 157 183 87 95 118 68 197 200 81 207 110 91 187 111 114 198 193 123 166 24 116 167 206 134 160 177 101 156 129 40 154 85 165 212 96 84 120 168 186 201 122 149 202 78 209 70 213 103 16 6 139 182 35 217 73 2 188 171 164 63 130 148 135 112 147 172 57 189 128 205 61 215 124 75 49 143 98 204 176 55 117 180 163 136 132 97 13 60 119 194 192 102 15 155 44 127 20 131 58 88 37 3 65 31 109 211 18 196 59 150 191 151 105 79 161 107 137 62 199 184 23 121 126 181 89 173 26 178 67 41 22 174 175 92 80 86 140 8 113 19 76 38 208 10 162 39 90 53 138 108 185 104 17 51 146 169 30 153 99 4 50 195 216 48 69 36 66 142 159 11 145 125 21 74 54 42 29 82 9 72 71 141 214 158 93 43 33 152 210 47 56 25 14 7 64 34 27 133 190 115 77 83 170 5 28 32 12 94 52 106 45 179 100 > 44 1 -0.57 14 0.33 15 0.57 16 0.33 19 0.18 2 -0.57 20 -0.18 21 0.57 23 -0.3 24 -0.15 25 0.3 26 0.18 27 -0.15 28 -0.18 29 -0.15 3 -0.73 31 -0.15 32 -0.15 33 -0.15 34 -0.3 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.9 5 -0.73 50 0.37 52 0.36 6 0.03 61 0.37 62 0.15 65 0.27 68 0.15 69 0.15 7 0.03 70 0.15 71 0.15 72 0.15 73 0.27 74 0.15 75 0.15 76 0.15 77 0.15 8 0.3 > 13.2 > 16 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 3 14 17 18 hydrophobe 5 6 20 22 23 24 rings 5 7 28 30 33 34 rings 6 22 24 27 29 31 32 rings 6 30 33 35 36 37 38 rings 6 8 9 10 11 12 13 rings > 38 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 04367D8B00000001 > 63.1471 > 81.384 > 11112662 9 18057323005575855634 11578080 2 17845383167494189513 11607047 403 18341056310968069030 12156800 1 16813229000957872716 12422481 6 17632292410809218589 14068700 675 17168133525630326592 14840074 17 18270673303013772651 161222 10 17531250526084567491 19315092 285 17315325116928315250 19319366 153 17978215394864043184 20764821 26 18127981814501447867 20771845 35 17561084657592029119 20775530 9 16880470368603330882 22223350 30 17838637569253068161 3459 110 17988354875898070295 35225 105 16556473132576729256 392239 28 18059564828006744775 463206 1 15649342873987554928 469060 322 17271686673037335135 563151 248 17983567787809311592 6823239 73 18058743389778224296 > 745.38 11.29 4.46 3.42 16.65 1.46 1 -6.87 -5.01 0.32 -0.05 -3.49 -1.25 0.01 > 1608.279 > 409 > 2 5 10 $$$$