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-6.7894 5.5224 -5.4384 4.3527 -4.3516 3.0097 -2.9564 2.9153 -2.6873 1.9494 -1.909 0.5421 -0.4938 13.5003 14.8089 -14.8196 -13.6336 14.783 -14.8393 13.2188 11.7314 11.8104 14.4682 13.8934 12.9203 -13.0915 -11.5484 -11.7989 -14.253 -13.7357 -12.6548 10.7017 -10.5191 11.1747 10.0858 10.1292 -10.1938 -11.4064 -10.3909 15.5225 -15.7895 9.139 -9.2284 7.2102 8.7299 8.6574 -8.3975 -8.4632 -6.9338 6.7772 -6.8445 5.4932 -5.3001 4.3874 -4.4909 2.1321 -2.1251 3.3959 1.8919 3.4045 -3.1831 -3.0869 -1.6461 0.2992 -0.2162 -2.1908 1.585 -2.861 2.5122 0.6676 -1.0385 -0.458 -0.032 0.1731 -0.4029 -1.1596 0.663 1.0949 1.8768 -1.4535 -2.2931 -0.948 0.7267 -1.7583 1.4031 1.0026 -1.1059 -1.4998 1.4116 0.4966 -0.4773 1.2612 -1.1147 2.7675 -2.6257 0.6922 -0.4391 1.3357 -0.9706 0.6747 -0.1794 1.2631 -0.6202 2.7681 -2.1055 0.4265 0.2318 0.7782 -0.0783 -1.2022 -0.066 -0.5281 0.7294 -0.4791 -0.0414 1.3488 1.9784 0.2899 2.1727 1.6571 2.7526 -1.8112 -2.2647 -0.6094 -2.6948 -2.0768 -3.0955 2.075 -2.1885 -1.9897 -0.7282 -2.2482 0.7228 1.8794 2.2017 -2.581 1.9676 -0.5771 0.6041 3.3202 3.0891 3.1223 -3.0037 -3.0226 -3.0903 -0.3978 0.6503 2.4165 -2.0422 -0.4149 0.9011 -0.6485 1.3005 3.1771 3.1479 3.1889 -2.5717 -2.5611 -2.4169 1.8364 -1.1264 0.1719 0.2274 -1.3188 -1.2393 0.9045 0.8797 1.1462 1.1527 -0.0058 -0.0136 -0.1364 -0.1094 2.3069 0.2452 2.2698 0.184 -0.7629 -0.7377 -0.7725 -0.7256 0.0019 -0.0284 -1.6678 -1.6241 -0.0059 -0.0191 -0.005 -0.0291 -0.0304 -0.043 -0.0131 -0.0191 -0.0134 -0.0274 -0.0219 -0.0158 -0.0045 -0.026 0.0041 -0.0188 -0.017 -0.0132 -0.0083 -0.0212 1.8449 1.6434 1.6366 1.8736 -0.8485 -0.842 2.9631 2.2624 2.7886 0.8115 -0.7805 0.2019 2.9168 2.2004 2.7759 0.7397 -0.8354 0.1163 -0.0146 -0.0757 -2.5433 -2.0943 -1.1441 -2.072 -2.4856 -1.0774 -0.6688 -0.602 0.0682 0.081 -0.0869 -0.9018 0.8729 -0.9536 0.822 -0.0046 -0.0122 -0.0053 0.0094 -0.0519 -0.038 0.0024 -0.0321 -0.003 0.8999 0.0009 -0.8816 0.8414 -0.9326 0.0465 0.0149 -0.0491 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051EA4D00000030 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 116.8084 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.065 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12013929 2 18407759256917327081 12559415 86 17313378998510890725 12559415 90 17489871527097007089 14251920 1 18410573993741392233 14251920 17 9151175350664989814 15343295 29 18410853262529329981 16728433 110 17418091053735465232 21026386 74 17531817983116131124 21057603 130 11527943453505314097 22082593 10 16630531739394175520 3092352 35 16805324427640912571 3991529 128 13262396661477783833 54131252 152 17917990599821114919 57303763 39 11819283274210213073 57828716 42 9583516526153490357 9663363 56 16774080686917311697 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 882.02 103.46 2.49 1.19 8.06 0.15 0.33 13.13 6.41 -1.71 -0.45 -0.2 0.11 5.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1808.659 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 506.5 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 48 10 19 18 49 34 2 22 1 38 51 46 33 32 53 29 28 24 4 26 30 52 5 39 42 3 45 43 17 11 21 35 41 27 16 20 44 8 40 36 50 12 15 25 31 9 23 37 6 14 47 13 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 54 1 -0.68 10 -0.14 11 0.34 12 0.34 17 -0.12 18 -0.12 19 0.49 2 -0.68 20 0.49 21 -0.15 22 -0.15 23 0.14 24 0.14 25 -0.15 26 -0.15 27 -0.14 28 -0.14 29 0.14 3 -0.57 30 0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.14 38 -0.14 39 0.14 4 -0.57 40 0.14 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 0.14 6 0.14 63 0.15 64 0.15 71 0.4 72 0.4 73 0.15 74 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 9 -0.14 95 0.15 96 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 29 hydrophobe 1 3 acceptor 1 30 hydrophobe 1 39 hydrophobe 1 4 acceptor 1 40 hydrophobe 3 5 13 14 hydrophobe 3 6 15 16 hydrophobe 6 5 7 9 11 17 19 rings 6 6 8 10 12 18 20 rings 44 2 0 2 9 9 0 0 1 78