69255390 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 17 17 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 23 24 24 25 25 26 27 29 29 30 30 31 31 32 32 32 34 34 34 35 35 36 36 36 37 37 37 38 38 39 40 40 40 41 41 42 20 22 12 27 37 28 33 40 12 13 16 28 32 34 39 42 11 12 14 15 13 17 18 19 20 43 44 45 21 46 47 22 48 23 49 24 50 25 27 29 23 51 26 28 26 52 53 30 31 54 33 55 33 56 35 57 58 36 59 60 38 39 61 62 63 64 65 66 41 67 68 69 70 71 42 72 73 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 10 11 14 12 15 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 0.5929 2.0111 1.0356 6.3154 -4.8273 7.8236 2.5668 -5.0286 -9.3056 0.541 1.4376 1.3788 2.6054 -0.7674 0.3256 3.6267 1.2348 3.5977 -1.9388 -0.8353 4.7507 2.2262 3.3979 -3.1779 -2.0744 -3.2457 6.0439 -4.3994 4.4901 7.0765 5.5227 -6.2616 6.816 -4.487 -7.4773 -3.5317 7.6646 -7.9086 -8.2042 9.1213 -9.0376 -9.6946 1.2957 -0.2462 -0.1289 3.9491 3.2173 0.3265 4.5025 -1.9645 4.1651 -2.1442 -4.2062 3.4936 8.0788 5.3143 -6.2435 -6.3071 -5.3123 -3.9697 -3.1332 -4.0404 -2.6866 7.6954 8.344 7.9865 -7.3844 -7.9181 9.7968 9.1446 9.5015 -9.3933 -10.5805 -1.2946 -5.1242 1.8219 -0.4155 -1.3422 2.7282 0.0287 0.8687 1.7446 -0.2353 -1.4561 0.7044 -1.2442 -0.5413 0.4215 0.5511 -2.6482 -2.2056 -0.3324 -1.0244 1.1206 -3.6291 -3.4094 -0.6064 -1.2986 -1.0897 0.6104 -0.388 2.1712 1.1505 2.7115 1.1587 2.201 1.9676 0.8857 2.8206 -0.8748 -0.4154 1.9214 2.1586 -0.6376 0.4663 0.7096 1.3558 -0.2484 -0.2272 1.3592 -2.809 -2.0622 0.0173 -4.1784 -1.6753 -1.3061 2.5912 0.759 3.5312 2.1954 0.5281 2.583 1.5843 3.6303 3.2751 2.2509 -1.691 -0.099 -1.2991 -1.2659 2.9584 2.6997 1.108 2.3067 -1.643 0.3467 2.4011 -2.0111 0.7831 1.7197 -1.4072 -1.5289 0.7383 -0.6757 0.772 -0.4936 -0.5808 0.4221 0.1543 0.1633 -1.8542 1.568 -1.2586 0.2392 -0.5645 1.4702 0.7516 -1.183 -0.44 0.0142 2.049 1.321 0.8652 -0.7441 -0.1282 0.0988 -0.8946 -1.394 -0.7811 0.1209 -0.5563 -0.6879 1.7722 -0.3219 0.0082 -1.3632 0.4587 0.9779 -2.2836 -1.7927 -2.5942 2.2679 2.1879 -1.8309 0.8144 -1.5898 -0.3833 3.0663 1.7817 -0.2254 0.1829 -1.5768 -1.7503 -2.2907 0.4954 1.0043 -0.0682 -1.5445 -1.0777 2.5018 2.1416 0.8148 -0.7461 -0.1376 -2.0343 -1.6723 -0.3466 0.6529 1.5928 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0420C0DE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 160.4449 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.836 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17603304869264924169 10906281 52 18334300863928412040 11607047 403 18187365394046526006 12522641 33 18410009945026040287 12539765 74 18260266347699432474 13811026 1 18333734615614174291 14118638 360 17632018555521359113 14150023 79 18410008831938453026 14849402 71 17968095365382743781 15392192 104 18411139160663134639 15840311 113 15502095254593414350 18335252 98 18412827998044665747 18608769 82 18186519934788495809 19315958 150 18411704253968630839 20105231 36 12391220661911020005 21033648 29 18128239276828171232 22149856 69 18130225939593996273 23576562 1 18050003591599695628 24771293 8 17967814960021207925 3418910 222 18409736145224959285 4058900 60 18411423904015226658 4073 2 18408887348165527299 4093350 32 18341328912183435059 4098825 35 18343016662980262827 4112364 45 15647061503276545238 45377200 153 15051438480242485797 46194498 28 18268145366820240223 504579 68 17060341829412042235 57527293 21 17968083253627644802 6081469 158 11671782668024697769 9962374 69 11530773630267167065 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 829.66 27.15 3.89 1.8 31.97 3.57 0.38 -20.88 -0.06 -5.86 -2.54 -1.36 0.75 -0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1802.841 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 457.1 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 210 200 81 32 152 199 223 181 130 86 71 100 162 144 188 195 207 113 105 169 201 57 125 170 230 33 65 102 75 213 69 45 131 98 26 129 148 231 135 56 163 208 143 167 174 212 109 51 206 233 110 68 159 225 120 153 192 150 194 52 228 138 189 205 164 209 83 224 203 196 89 134 50 117 141 37 132 90 198 145 104 176 72 136 36 66 93 139 92 214 185 178 172 175 27 232 128 60 30 62 79 119 39 91 112 197 157 20 42 217 149 126 76 158 187 48 146 137 78 222 220 47 237 156 55 216 226 154 171 40 64 123 85 191 44 107 183 193 133 61 73 235 12 151 121 101 77 95 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acceptor 1 9 acceptor 5 7 10 11 12 13 rings 6 11 13 17 18 22 23 rings 6 14 19 20 24 25 26 rings 6 21 27 29 30 31 33 rings 6 9 35 38 39 41 42 rings 42 1 1 0 0 0 0 0 1 1