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2.3877 0.9133 -0.5267 -0.0008 -0.4905 0.0636 -0.1916 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00104CEA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.5041 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.843 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18047468933528603719 10299344 5 18273500078425576796 10906281 52 17987819478613533252 11007060 377 18341617035447702185 11524674 6 16487254395746169463 11578080 2 17170096055470957431 11646440 116 18131918156518358952 12516196 113 17846497037250734112 12788726 201 17916584216120146848 12838862 33 18336809957905277252 13402501 40 18343019991194756436 13685833 64 18272370880078809332 14028597 1 17987811708674382185 14251764 18 18130791178347955700 14394314 77 18339084783012899401 14790565 3 18410014303732127736 14931854 50 18340486673533627260 15183329 4 18412542102728722026 15351339 4 18337667499903038682 15849732 13 17822010925694045308 15927050 60 18408600370576445194 16067689 302 18410578383842566863 18608769 82 18410013281904249867 18681886 176 18260824933923850377 20465049 17 18409447003118819082 20721686 56 18261960656389400210 21267235 1 18410294744380855597 21360443 120 18113339679149489138 21521721 280 18410017649954477624 23522609 53 18056509289504823529 23559900 14 18129090289874170568 27425 322 16878793845826667844 3004659 81 18408323264413845796 3178227 256 18336560373292913473 335352 9 18341894120904266261 3383291 50 18411980286341283754 350125 39 18410854365449863845 4073 2 18188492497403612810 4258327 124 17677915576942892652 5265222 85 18262806284564073844 57527306 92 16298382478950403140 5776283 40 18265337386169934112 59755656 215 18335419045499650175 59755656 520 18335134310679951790 6138700 20 18411700971822221775 7226269 152 18273216374218492896 999808 66 18261684743937864425 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 571.07 19.43 3.24 0.99 12.82 1.54 -0.34 -0.08 2.85 -0.5 -1.05 -0.27 -0.04 0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1187.644 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 327.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 52 35 5 43 37 7 49 27 38 57 4 23 45 60 51 9 59 28 44 46 30 33 47 34 55 24 48 18 16 8 42 15 53 19 6 13 32 14 26 50 25 3 31 40 58 54 20 12 22 56 21 11 29 17 36 39 2 10 41 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 32 1 -0.08 10 0.18 11 -0.18 13 -0.14 15 0.46 16 -0.09 18 0.1 19 0.81 2 -0.38 20 0.5 21 0.28 23 0.54 24 0.09 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.56 4 -0.43 42 0.37 45 0.37 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.49 8 -0.49 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 11 13 16 18 rings 6 24 25 26 27 28 29 rings 6 3 9 10 11 13 15 rings 29 1 1 0 0 0 0 0 1 11