70593065 -OEChem-03282416353D 81 84 0 1 0 0 0 0 0999 V2000 -4.3898 0.3225 1.7013 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4434 1.0493 -2.5398 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6167 -0.0741 -1.9875 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3026 -1.9275 -1.8041 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2880 -0.6162 1.4217 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2586 -1.1755 -2.2193 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6397 2.6018 -0.5298 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4930 3.5617 -2.4202 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3335 -0.2962 -0.8171 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1489 -0.4452 -0.7244 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1437 -0.6098 -0.2628 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3187 1.5092 -1.6995 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4899 -0.5344 0.3577 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0256 -0.0318 0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7152 0.0945 -0.6231 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3870 0.2620 -0.3532 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4005 0.4260 -1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0439 1.0175 1.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4810 -1.4294 1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5470 -0.7640 -1.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1965 -0.8260 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0131 -1.4952 -0.4262 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2732 -2.8636 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2662 0.4487 -0.7271 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1811 -0.5228 -1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6084 -0.2813 -0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6768 -3.9894 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1098 -3.0012 1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7581 -1.1245 0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -5.2530 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3499 -4.2648 1.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6231 -0.2221 1.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0916 -1.8712 0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2914 1.3558 -2.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7534 -5.3907 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4798 2.6353 -1.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7577 3.7204 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9162 3.5203 0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3705 4.0557 0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 2.7988 1.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1525 3.8696 2.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6391 2.6127 3.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6477 3.1481 3.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2975 -1.5989 0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7961 1.1370 -0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 1.2293 0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2141 0.9779 2.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0107 0.8521 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7211 2.0343 1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5804 -1.4922 2.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7856 -2.2145 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4636 -1.6722 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9755 -0.6566 -1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8554 -1.6125 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1758 -0.6209 -2.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1816 -0.0456 0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9929 0.8978 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7851 -0.9416 -1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4290 0.4480 -0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 -3.8948 -1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5749 -2.1425 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9593 -1.8744 0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5960 0.1252 2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8887 -0.7717 2.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2817 0.6505 1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1979 -2.5330 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1590 -2.4879 1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9366 -1.1745 0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4517 -6.1295 -0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9983 -4.3717 2.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3021 1.5378 -2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0949 2.0970 -3.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2086 0.3646 -3.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9395 -6.3743 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1202 3.7862 -1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3422 4.6410 -0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7746 4.6202 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4238 2.3810 1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1549 4.2854 2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0326 2.0521 3.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2567 3.0025 4.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 17 2 0 0 0 0 3 20 1 0 0 0 0 3 55 1 0 0 0 0 4 20 2 0 0 0 0 5 21 2 0 0 0 0 6 25 2 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 36 2 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 10 53 1 0 0 0 0 11 22 1 0 0 0 0 11 25 1 0 0 0 0 11 56 1 0 0 0 0 12 24 1 0 0 0 0 12 34 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 57 1 0 0 0 0 26 29 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 30 1 0 0 0 0 27 60 1 0 0 0 0 28 31 2 0 0 0 0 28 61 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 29 62 1 0 0 0 0 30 35 2 0 0 0 0 30 69 1 0 0 0 0 31 35 1 0 0 0 0 31 70 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 37 38 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 43 2 0 0 0 0 41 79 1 0 0 0 0 42 43 1 0 0 0 0 42 80 1 0 0 0 0 43 81 1 0 0 0 0 M END > 70593065 > 1.8 > 1 6 50 246 229 11 14 266 129 178 165 17 215 199 250 164 265 104 44 183 127 191 259 132 135 138 83 63 189 84 69 257 107 210 248 160 117 105 149 176 15 106 242 181 139 77 73 142 228 29 13 204 156 36 141 161 66 4 232 18 240 110 258 247 151 85 200 216 19 68 237 30 118 202 103 90 170 96 144 67 234 10 122 123 219 41 147 167 198 236 133 158 126 16 192 209 255 251 220 81 25 175 171 260 201 89 37 252 190 7 225 169 174 20 12 182 223 71 168 56 99 264 59 136 253 145 111 235 65 120 194 205 159 46 249 5 227 187 254 119 208 24 31 54 153 243 241 34 38 58 196 3 23 166 28 114 128 52 48 195 150 188 256 76 121 218 245 80 9 262 72 125 193 79 102 207 222 197 134 39 214 87 221 51 98 231 217 261 163 95 203 233 108 42 172 155 173 239 115 53 2 185 146 112 131 154 94 244 109 206 101 211 70 40 186 212 93 130 49 226 238 263 64 91 55 162 179 224 116 177 32 21 97 8 180 230 61 184 57 88 33 137 124 113 152 157 140 148 78 47 26 92 213 43 100 27 74 143 62 35 75 22 86 45 60 82 > 50 1 -0.45 10 -0.65 11 -0.73 12 -0.66 13 0.44 14 0.23 15 0.36 16 0.28 17 0.58 2 -0.57 20 0.66 21 0.57 22 0.5 23 -0.14 24 0.36 25 0.57 27 -0.15 28 -0.15 3 -0.65 30 -0.15 31 -0.15 34 0.3 35 -0.15 36 0.78 37 0.42 38 -0.14 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 5 -0.57 53 0.37 55 0.5 56 0.37 6 -0.57 60 0.15 61 0.15 69 0.15 7 -0.43 70 0.15 74 0.15 77 0.15 78 0.15 79 0.15 8 -0.57 80 0.15 81 0.15 9 -0.59 > 15.8 > 15 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 3 14 18 19 hydrophobe 3 29 32 33 hydrophobe 3 3 4 20 anion 4 9 13 16 17 rings 6 23 27 28 30 31 35 rings 6 38 39 40 41 42 43 rings 7 1 9 13 14 15 16 17 rings > 43 > 2 > 3 > 0 > 0 > 0 > 1 > 8 > 04352A2900000001 > 114.6682 > 79.913 > 10190108 129 18270128894222906130 10675989 125 18340214071991498424 11421498 54 18270404884326237530 12166972 35 18334572434905970180 13782708 43 18115310102437882547 13911987 19 18264507198628392854 14028597 1 18270967843143607624 15351339 4 18273217521138622945 15775530 1 17621596541893293090 19319366 153 18410574002395228439 22223350 30 18194960979321740578 3178227 256 18260836998782052642 3380486 77 18335430062929229188 469060 322 18190758435554057952 > 827.76 16.23 6.37 2.78 18.8 2.85 0.04 3.95 -4.81 -6.03 3.21 -0.25 -2.03 -3.62 > 1729.581 > 472.1 > 2 5 10 $$$$