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-4.1857 0.795 -0.1455 1.1905 3.3076 3.5273 4.1238 0.1036 2.9856 1.5327 3.1562 1.9328 -0.8565 2.0804 1.1589 1.2353 -1.9517 -2.7799 -0.7585 -0.5859 -2.1884 1.897 -1.1001 -0.1995 2.7677 -2.0186 2.1686 -0.1244 -3.886 -0.3236 -1.4267 2.7136 2.6459 1.9376 -0.9193 1.4257 -2.0188 -1.8316 3.9305 -1.4351 0.7866 -0.7102 2.0186 -1.0429 0.2135 0.12 -2.7527 0.8165 -0.519 1.1257 -2.9557 -0.1181 -1.0434 0.5065 -0.2004 0.6176 3.1647 0.1198 0.2893 -0.1722 -0.8918 0.0895 -0.2877 0.3931 -1.3981 -2.3718 3.4876 1.0817 0.1003 0.7315 2.2694 -2.6325 -2.8162 -1.4194 4.5773 3.6661 4.5407 -2.4865 1.5688 -0.1021 -0.1276 -1.5098 2.606 0.9539 -0.3061 -3.7406 -2.2094 0.2335 3.3831 1.5807 -0.8566 0.7803 -0.5229 -1.6844 -0.704 -1.6923 -1.151 -0.4145 0.4144 1.149 2.841 3.4875 4.0348 -0.4186 0.8261 -0.3436 -0.9845 -1.8971 0.6679 1.3091 -1.895 -3.1948 -2.7925 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B6A41F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.5459 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.903 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10533779 47 14117524251212175575 10677351 14 17894623735604523357 10693767 8 18335424505141230504 11408170 132 17530956944201879445 11478447 147 14851897988668119679 12539747 72 11603409558320284825 13627175 4 17988915705176514159 13692115 27 17917710198196299465 14040221 304 17168426076979794660 14415361 349 17968940933058739847 15145343 6 12031519826556308975 15219648 73 18411698790627766959 15807756 48 18336265734890819523 17852330 31 12391506512609903501 20587220 46 17418383484930960422 20737093 15 17676478450594480779 21362857 166 18408885131201994052 25269216 80 17775292612711703312 57359948 33 13695857117600250769 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 868.27 33.94 4.81 3.41 125.3 0.62 -0.62 -30.91 26.27 -7.91 -0.54 -4.76 -1.52 -3.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1807.018 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 492.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 5 9 8 10 4 7 6 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.3 10 -0.57 11 -0.04 12 0.09 13 0.38 14 -0.05 17 0.09 18 0.09 19 0.05 2 -0.3 20 0.28 22 -0.19 23 0.28 24 0.14 26 0.06 27 -0.29 28 0.72 29 0.42 3 -0.43 30 0.66 33 -0.28 34 0.14 35 -0.15 36 0.28 37 -0.15 38 -0.15 39 -0.14 4 -0.68 40 0.14 41 -0.1 42 0.18 43 -0.01 44 0.3 45 0.18 46 0.1 48 0.1 5 -0.43 57 0.1 6 -0.56 62 0.15 67 0.15 68 0.4 7 -0.57 79 0.15 8 -0.57 83 0.15 84 0.15 88 0.15 89 0.15 9 -0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 32 hydrophobe 1 34 hydrophobe 1 4 acceptor 1 4 donor 1 40 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 9 10 42 43 44 rings 6 5 16 21 23 26 30 rings 45 11 11 0 4 4 0 0 1 1