70523659 -OEChem-04162403583D 60 63 0 1 0 0 0 0 0999 V2000 7.7596 -3.7615 -1.7872 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.8376 0.9118 2.7335 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.4361 -1.6394 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6430 -0.3038 -0.1118 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9816 -1.9083 -0.1496 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2096 0.6644 1.5898 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6810 -2.0428 -0.7542 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2155 -2.1571 1.0188 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2019 0.1061 0.2950 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8915 0.5121 -0.3117 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1001 0.1121 1.2618 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5156 0.2189 2.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5591 0.2713 0.7745 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6624 1.0225 0.2893 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5838 0.9169 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6030 -1.1944 2.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5909 1.1137 2.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3898 -0.7872 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0834 0.3733 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2290 -0.2002 -0.4324 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5486 -1.2189 -0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3718 0.7997 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6713 -1.5783 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8753 -0.5437 -0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4208 1.7537 -1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3720 0.7636 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8459 -0.6216 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1379 0.1619 -2.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4703 2.6715 -1.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4214 1.6814 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4705 2.6354 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0793 0.0060 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3711 0.7897 -2.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2343 -3.3159 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3419 0.7117 -1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3144 -0.8873 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8981 1.2542 0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8126 2.0522 0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5903 -1.6345 2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8574 -1.8733 2.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 -1.1828 3.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5212 2.1462 2.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5919 0.7466 2.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5186 1.1354 4.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8898 0.2442 -1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8692 -0.3645 -1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6641 -2.1117 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1444 -1.5365 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6466 1.7934 -2.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3499 0.0405 1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6521 -1.1665 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3890 0.2316 -2.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5083 3.4147 -2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1985 1.6555 1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2872 3.3505 -0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8349 -0.0542 0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5754 1.3396 -3.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4468 -4.0764 -0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6439 -3.2568 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3020 1.2006 -1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 15 2 0 0 0 0 4 18 1 0 0 0 0 4 21 1 0 0 0 0 5 18 2 0 0 0 0 6 19 2 0 0 0 0 7 23 1 0 0 0 0 7 34 1 0 0 0 0 8 23 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 45 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 49 1 0 0 0 0 26 30 2 0 0 0 0 26 50 1 0 0 0 0 27 32 1 0 0 0 0 27 51 1 0 0 0 0 28 33 2 0 0 0 0 28 52 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 35 2 0 0 0 0 32 56 1 0 0 0 0 33 35 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > 70523659 > 1.2 > 1 273 142 34 223 276 179 145 123 50 211 100 233 282 54 86 84 159 182 164 284 193 228 202 178 230 87 222 244 161 235 105 238 141 133 17 119 198 25 90 249 229 150 212 190 259 7 217 274 253 280 143 191 153 203 220 267 110 199 106 247 116 266 166 98 48 66 242 248 169 83 195 27 283 10 275 49 115 47 201 232 81 97 219 224 251 180 6 35 172 239 272 112 206 237 186 261 175 287 171 256 162 94 257 226 96 62 263 121 91 148 157 13 102 135 207 264 165 144 221 241 184 76 107 227 271 173 4 225 236 120 147 72 127 192 103 79 149 111 132 126 240 258 63 39 197 260 155 246 208 16 279 140 231 23 250 277 130 152 213 290 99 53 67 215 18 154 146 204 36 163 245 122 194 243 12 216 288 74 3 82 33 278 255 24 108 2 269 291 30 70 80 104 181 89 281 189 268 73 170 85 185 71 214 209 114 174 234 188 109 160 118 252 138 8 65 11 134 92 210 21 93 136 183 187 117 285 124 196 270 59 151 158 137 55 262 286 78 37 29 200 218 43 265 129 156 31 254 56 26 113 51 28 46 14 88 289 75 45 139 32 42 177 95 22 205 19 69 128 125 64 101 57 41 168 40 9 176 61 167 5 131 44 60 58 52 20 77 68 38 15 > 44 1 -0.19 10 -0.65 11 0.44 12 0.23 13 0.36 14 0.28 15 0.58 18 0.66 19 0.57 2 -0.45 20 0.27 21 0.42 22 -0.14 23 0.66 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.47 35 -0.15 4 -0.43 45 0.37 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.57 60 0.15 7 -0.43 8 -0.57 9 -0.59 > 11.8 > 12 1 1 hydrophobe 1 10 donor 1 20 anion 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 3 12 16 17 hydrophobe 4 9 11 14 15 rings 6 22 25 26 29 30 31 rings 6 24 27 28 32 33 35 rings 7 2 9 11 12 13 14 15 rings > 35 > 2 > 2 > 0 > 0 > 0 > 1 > 4 > 04341B0B00000001 > 89.7469 > 64.63 > 10 15 8214139677322942639 10369192 42 16805593773487827255 11181472 205 18413394224119630661 11408170 132 18187929434974349644 11456790 92 11530753812781447310 11475781 23 17022901263647211322 11672396 167 18058453106620928678 12098696 120 16298375852517199461 13947934 56 17916866811861613096 14068700 675 16271926039206232009 14118638 360 17988651791735767320 1454969 45 15769781281723704621 14849402 71 16515398595779656757 15064986 266 18338246981243324785 15183329 4 18412820279734934743 15188451 53 17275099496716001786 1577012 14 17775014465833656001 19315958 150 18335422395763967470 19841028 212 18343581828762905534 3633792 109 18408040706129404610 4093350 32 18040430009920859220 4112364 45 11530482238158320026 4516262 110 18269559494110054476 474113 269 17561078052043389751 49967989 163 17202772634662966431 504579 68 17989211485560827988 5219985 9 16917347044075469177 5470011 282 18412826901709679975 5758199 1 15502369016447158249 9689198 14 17313098645322393301 > 690.89 29.81 2.96 2.44 25.92 2.9 0.75 8.81 -17.78 -10.92 -0.32 2.89 -1.12 -2.66 > 1437.465 > 398.6 > 2 5 10 $$$$