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PubChem ncbi.nlm.nih.gov 2012.05.21 03967B8200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 78.6936 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.147 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18268718203302755016 10411042 1 18045792444626734539 10940486 97 17911534403715709419 11297010 23 17760916351754375860 11477941 20 18050574242387189548 11513181 2 18340205172655432742 11763715 3 17977109286250000364 12788726 201 18187362190237910778 13140716 1 18188213229745024857 13540713 4 17685228179676538497 13690498 29 18197221554212748378 13757389 114 18339647831697132461 13761468 95 17895464839881416204 13911987 19 18261938696822463589 14017579 153 18270953541699324613 14114206 34 17898273151150219434 14114211 68 17981321192915980729 14790565 3 18045783377629947592 15064981 113 18266445522017408382 15198563 99 18195526124082571894 15297060 5 18268150855741673328 15439362 3 17830734253681199096 15444296 8 18198341960296842140 15876981 60 18117283773128221292 16087824 20 18334297574953985449 16988056 13 16532560528484136612 19304144 158 18198904894252827564 20101258 96 18045231693263727424 21133410 127 17391356209031101116 21796203 349 17467392170833671251 23576562 1 17832697251789855159 24771750 20 18051694343354543518 25019877 29 18341059518949488525 255183 451 17477207596997769038 376196 1 17973442105174610819 5080951 261 17489295447956335662 53794403 172 17686616844975694185 6700243 42 17766883676678958220 6898599 12 18333172765231065700 70251023 43 17257373470958788739 7808743 9 18188490168825346672 9981440 41 18262522468176027080 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 682.75 12.51 8.56 1.89 32.44 3.49 0.65 -10.87 3.73 -15.25 6.81 -0.73 2.42 0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1450.242 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 382.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 11 30 20 25 26 16 4 28 15 8 10 21 18 24 13 27 5 31 9 6 19 12 7 23 29 3 17 14 22 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.68 11 -0.18 12 0.3 13 0.27 14 0.27 15 -0.33 16 0.48 17 0.27 2 -0.57 20 -0.15 23 0.28 26 0.69 27 -0.15 28 0.26 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.3 34 0.28 4 -0.81 5 -0.66 6 0.05 60 0.15 64 0.15 65 0.15 66 0.37 67 0.4 7 -0.73 8 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 35 hydrophobe 1 4 cation 1 6 cation 1 7 donor 5 18 21 22 24 25 rings 5 6 11 15 19 20 rings 6 19 20 27 29 30 31 rings 6 4 8 9 10 13 14 rings 6 5 8 11 12 15 16 rings 35 1 1 0 0 0 0 0 1 2