5375154 -OEChem-06191303083D 45 46 0 0 0 0 0 0 0999 V2000 -1.9239 -0.3620 0.7841 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7769 2.8517 -0.9023 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6658 -3.1684 -0.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6287 0.1933 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0284 0.1789 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5620 0.5075 0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1280 -0.2188 -0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 0.5540 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5404 -0.3338 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0673 0.8944 1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5827 -0.7937 -0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3064 0.8758 0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9642 -0.8988 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8673 1.9660 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1929 -0.4920 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8843 0.5653 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2303 1.8802 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7910 -1.7488 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1753 0.3751 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0804 -1.9428 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7708 -0.8831 -0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 -0.7821 -0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5924 0.9394 -0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0431 -0.5242 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2576 1.1694 0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5858 -0.2524 1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7832 1.4728 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8592 -1.1841 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1421 0.5088 -1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 1.2949 -0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 -0.4181 -0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8356 0.6394 0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5219 -1.0391 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1124 0.1922 2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2751 1.8830 1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2969 -1.7696 -1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6186 -0.0879 -1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2915 0.0695 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9675 -1.6217 0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6949 -1.2284 -1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 2.9199 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2555 -2.5760 0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7278 1.1879 -1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7755 -1.0255 -1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5547 -3.1229 -0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 17 2 0 0 0 0 3 20 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 2 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 21 44 1 0 0 0 0 M END > 5375154 > 0.8 > 1 263 72 13 51 219 117 259 278 101 123 44 288 228 242 261 282 136 165 112 73 162 255 284 188 24 154 293 250 179 274 30 193 71 48 256 232 291 169 80 61 64 234 251 38 264 132 87 268 31 214 142 294 267 110 37 76 102 7 52 92 233 89 47 40 163 240 192 66 290 106 53 258 216 46 93 113 14 90 43 210 96 55 3 285 144 190 237 257 119 184 159 221 121 94 35 111 23 295 160 191 57 280 266 130 172 206 56 103 42 243 69 134 270 67 181 60 185 17 139 28 260 36 249 269 275 254 220 63 204 283 29 272 129 244 276 171 212 4 148 252 41 209 180 138 238 97 109 75 45 19 203 125 18 157 10 187 145 271 15 79 265 8 168 178 2 54 5 215 147 33 247 279 137 175 115 68 176 58 59 170 50 195 95 235 9 174 201 218 230 224 114 133 164 22 287 120 161 173 155 25 84 118 273 186 245 65 199 246 189 34 49 205 217 6 183 223 86 153 149 281 211 116 253 202 11 62 151 32 292 182 128 85 39 124 231 99 213 198 262 122 140 226 83 108 222 12 20 208 229 167 74 156 166 82 289 241 177 248 127 21 77 236 78 105 70 81 227 146 91 277 131 143 27 16 207 239 98 26 141 104 150 135 197 196 126 225 286 158 200 152 88 194 100 107 > 18 1 -0.16 10 0.14 12 -0.06 14 -0.14 15 0.08 16 0.09 17 0.47 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 -0.15 3 -0.53 41 0.15 42 0.15 43 0.15 44 0.15 45 0.45 > 8 > 6 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 3 donor 6 1 12 14 15 16 17 rings 6 15 16 18 19 20 21 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 005204B200000001 > 30.0123 > 30.474 > 11135609 201 7853039190096014807 11315181 36 18342179959990035016 11524674 6 16702302381849811527 12082328 90 18412261706284785660 12091667 2 17822017484573544024 12954195 1 18410851041303620961 13288520 33 18412824698855589641 13668630 136 18130793339755527790 14729087 3 11602819112550015518 15152005 1 17838333334913691751 15183329 4 17167578281312399706 15419008 91 18199728320750350312 15461852 350 18408892828722274964 15716309 27 15052012360518350480 16992828 155 16735224895159266037 17093844 174 15985105176088046561 17870717 6 18410571786782368805 18643901 69 18411983576876549727 18681886 176 18408880763890387968 19489759 90 18333732407536838184 20281389 69 7925913677959157358 21150785 3 18040999545003351782 21267235 1 18262236733646604859 21307412 95 18266728264411300719 21623969 137 17132120134906993294 22288116 15 17603591854352314394 2297311 6 18409164442032229977 23081809 10 17313098619436883152 23198884 109 17385723595111502584 23559900 14 18337663243432588585 3004659 81 18333728044382796200 312425 54 11887958748636746932 335352 9 18335974308537745829 3663271 9 11383830447003572236 445580 160 18272369793510235966 504843 32 14418428710576637264 54039377 194 18041568035296293387 5758199 1 12607401088633371820 58083652 198 14836110049543086730 59682541 35 17203604901115598290 636775 8 18261681466435465618 999808 66 17560804329503370494 > 414.56 24.94 2.22 0.96 70.55 0.38 -0.04 13.51 7.52 -5.46 0.24 0.03 -0.16 1.11 > 848.919 > 239.5 > 2 5 10 $$$$