8070172 -OEChem-04252400513D 45 47 0 0 0 0 0 0 0999 V2000 -1.7226 1.9945 -0.0506 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4608 0.6564 -0.5318 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6683 -2.5177 0.9942 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 3.1628 0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8909 -0.4025 0.5863 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3350 2.3710 1.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6138 0.7929 0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5627 -2.4455 -1.2816 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 1.1844 -0.9152 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3566 -0.6156 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0006 -1.2838 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8829 -0.2964 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1395 1.0577 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5013 1.6591 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5577 -0.4606 1.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4978 -1.4795 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4854 -0.5670 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7385 0.5912 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8856 -1.8775 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2643 2.0251 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7558 1.8848 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6797 0.9037 -1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9963 -0.4196 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5628 -1.7025 -0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2344 -2.5266 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0302 -1.6886 1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8162 -2.1424 0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0239 -1.6583 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5651 2.4637 -0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7761 2.0714 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4794 0.0928 1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6162 -1.4361 2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7431 0.0983 2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4708 -1.0199 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4282 -1.5675 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4891 -2.4862 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 -0.0478 0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1453 -3.3686 -1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7316 -1.9640 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6389 0.8309 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9054 0.8760 -2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2640 1.7058 -0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8515 -2.0081 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1487 -3.5973 0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7173 -1.8428 1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 19 2 0 0 0 0 4 20 2 0 0 0 0 5 23 1 0 0 0 0 5 26 1 0 0 0 0 6 21 2 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 7 37 1 0 0 0 0 8 19 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 8070172 > 0.8 > 1 84 230 171 39 234 275 121 235 92 67 259 3 86 186 139 199 272 184 269 262 220 108 66 156 182 80 22 280 165 38 257 150 11 160 69 122 64 173 76 276 279 129 232 61 166 195 277 103 228 179 206 55 112 210 211 152 145 265 273 60 77 109 9 185 140 17 94 159 266 40 188 148 240 53 73 71 219 221 174 126 281 213 16 33 241 204 138 250 146 26 135 267 175 209 46 278 132 24 42 116 19 117 202 106 35 177 79 88 48 189 169 50 247 32 167 34 243 72 236 142 181 110 238 261 246 231 44 5 58 127 158 124 12 89 59 115 51 196 227 120 225 21 45 197 255 147 155 47 131 163 133 217 172 90 229 54 201 248 119 23 30 101 15 194 222 68 130 224 78 144 214 153 74 251 43 256 193 2 75 93 149 134 14 264 180 113 87 8 91 198 83 114 28 37 270 82 111 95 218 205 137 183 254 57 170 18 187 81 157 62 52 212 10 85 260 154 36 49 176 216 97 237 123 7 128 233 4 161 118 56 263 164 105 65 141 27 162 96 208 104 244 191 6 207 98 25 136 203 100 200 20 31 190 151 107 13 102 258 29 125 239 253 41 192 178 215 242 70 274 252 245 268 143 63 226 271 249 223 168 99 > 31 1 -0.08 10 0.28 11 0.18 12 -0.18 13 -0.14 14 0.46 17 -0.09 18 0.1 19 0.72 2 -0.56 20 0.63 21 0.63 22 0.48 23 -0.04 24 -0.15 25 -0.15 26 -0.01 3 -0.57 37 0.37 38 0.37 39 0.37 4 -0.57 40 0.37 43 0.15 44 0.15 45 0.15 5 -0.28 6 -0.57 7 -0.49 8 -0.8 9 -0.73 > 7.8 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 donor 3 10 15 16 hydrophobe 5 1 12 13 17 18 rings 5 5 23 24 25 26 rings 6 2 10 11 12 13 14 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 007B241C00000001 > 55.8844 > 60.965 > 11578080 2 16771251768137472538 12788726 201 18059870428368962952 13073987 5 18413109472024812056 13402501 40 18412263905049617070 13533116 47 18271525385728103760 13551218 46 18411139129938831190 13782708 43 18186521016471667379 13862211 1 18411418419019729415 14251764 18 18411983581097663948 14347332 77 18411697677820007445 14617045 38 18411145766375284828 14931854 50 18188218602791563390 15183329 4 18411986866209477852 17349148 13 17775013396339390921 17857418 61 18412544310252169950 1813 80 17530681013859240220 1979834 28 17489310750787304326 20832881 197 18411982446667421120 21279426 13 18337106774420870957 21682296 61 18411705357253096659 21703447 108 17339547611443713142 21781051 124 17750252438101734835 21859007 373 18044069320585239124 23522609 53 18122941760817524381 23559900 14 18270115846249955704 3004659 81 18260271828905156262 3383291 50 18408321081848637554 338550 245 18335421283441115366 350125 39 18410857629408769961 3680242 22 18337678495040583754 4073 2 18120375612525948736 46194498 28 17168145676388473396 5104073 3 18131074887039879209 59755656 215 18333729109524155511 6138700 20 18337673005871828294 6437827 68 18408886234892843046 9996256 80 18412828014654868119 > 494.63 15.87 3.1 1 3.2 0.37 0.14 -7.06 1.28 2.01 0.16 0.1 -0.21 -0.25 > 1049.586 > 278.6 > 2 5 10 $$$$