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-0.4107 1.9601 4.7105 1.2514 6.1291 2.683 -4.6123 -1.749 -2.2124 1.0184 0.0389 1.3711 1.1555 0.192 2.4075 2.4668 -0.3448 -1.1421 -1.4067 -0.0784 1.5977 0.2169 -0.889 3.5597 3.703 -0.9519 -2.425 4.782 4.8534 -0.8258 -2.2101 -1.9577 -3.342 -3.2158 -0.1789 0.3422 0.8247 2.0839 2.3589 -1.0986 3.5387 3.7856 -2.0656 -3.5005 5.6732 5.8034 0.1391 -2.3405 -1.8449 -4.3159 0.0058 1.0607 -1.3021 0.8932 0.4728 -0.3323 0.4705 0.2973 0.0831 -0.3226 1.0841 0.4598 -0.8894 -1.0811 2.2089 0.0658 -1.6887 0.0893 -0.7175 0.0523 -0.0616 -0.3104 -0.7142 0.2655 -0.1749 0.2511 -0.1892 0.0237 2.1513 -1.7028 2.986 2.2146 2.5156 -2.7515 0.3746 -1.0382 -0.1761 0.1483 -0.3125 -1.0289 0.4552 -0.3543 0.4207 -0.3698 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042065FA00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.6224 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 46 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10254770 206 15595535763879792066 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159 17830166905396586406 5309563 4 18410009897148410126 563151 97 18123205746497657769 6058803 2 18200334207138161585 613672 6 18265027198819657338 6669772 16 17979082901222431820 6673363 416 18268441149451488886 6677587 24 16749527660641278581 6695519 79 17259081000211500977 6700243 42 17554921805325392798 70251023 43 18335980956498130513 7970288 3 18411135805619274794 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 551.41 11.41 6.61 1.19 2.64 6.18 -0.18 -20.07 0.34 -5.45 1.38 1.4 0.08 -1.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1237.461 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 16 15 18 14 7 13 17 10 3 12 19 4 9 1 11 6 8 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.18 10 0.31 11 -0.15 12 0.08 13 0.08 14 -0.15 15 0.37 16 0.62 17 -0.15 18 -0.15 19 -0.15 2 -0.36 21 0.56 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.18 29 0.15 3 -0.36 30 0.15 34 0.15 35 0.15 36 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.62 6 -0.62 7 0.41 8 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 3 4 5 7 cation 3 5 6 16 cation 5 2 3 12 13 21 rings 6 20 24 25 26 27 28 rings 6 5 6 7 9 10 16 rings 6 8 11 12 13 14 17 rings 6 9 10 18 19 22 23 rings 28 0 0 0 0 0 0 0 1 1