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2012.11.26 99.1499 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.7 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 17632865209813719862 10411042 1 18412827988310460568 10622 236 17315895699096806242 11297750 10 18336536188470115757 11456790 92 18130802187731043467 117089 54 18125726691032922374 12035758 1 17202749446472073354 12166972 35 18040158418350102244 12236239 1 17968381127200136222 12516196 113 18412542115281275618 12592606 108 18411697730045605487 12788726 201 18260829246423891978 13248334 5 18123188171533654520 13631057 29 18335422327292319424 13673619 4 18333731334343842085 13685833 64 18411981382032041401 13690498 29 18187361017706856237 13862211 1 18411421704332061654 14068700 675 18343867727597629337 14117953 113 18343863325630742935 14931854 50 17821726109106625827 14955137 171 18131631201279611064 15183329 4 16153422844421962547 15301273 46 17775284936977358379 15927050 60 17765433536658643476 16991971 28 18412832391046876654 17138139 8 17822006540717319130 17492 89 18122343472363373254 18222031 100 18343304777184959952 18335252 98 18273215284314748798 18681886 176 18335420167213835200 19841028 212 18123743430239670815 20028762 73 18130788992589975727 21033648 29 17130972196816105785 21267235 1 18413390933957754572 21756936 100 8718538394502915017 23522609 53 18118999981625198933 23559900 14 18263077885521818569 249999 5 18126842935452175424 255183 451 18410856589757984228 2747138 104 18272930514633872872 3004659 81 18113615711863863713 329604 57 18335707143532150836 335352 9 18408600332717486653 3383291 50 18342174497261626371 3411729 13 18195803205477076024 4098825 35 16370995270905480463 439807 62 18113054939638378467 4461854 278 17917436457717359959 465052 167 18342460365208223820 484989 97 18041856128305891458 5104073 3 18343585174916664489 58260988 521 17203612545824842582 59682541 52 14273724128053584880 6138700 20 18408322199225455371 636775 8 18341905061204366822 6677587 24 12631687457032467168 6700243 42 18123496906809524012 86090 222 17274561857226571926 8863177 126 18044102469664646931 9663363 56 18412820291818191310 9962374 69 18129656534494347191 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 563.37 21.76 2.89 1.14 12.4 2.9 -0.36 -19.91 4.5 1.45 -0.41 -1.94 -0.37 0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1248.781 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 303.7 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 2 30 9 19 16 29 35 3 24 7 20 32 22 21 28 12 34 10 15 25 6 13 23 4 26 11 14 31 5 33 18 1 17 36 8 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.28 10 0.14 11 0.09 12 -0.14 13 -0.01 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.14 2 -0.36 20 -0.15 21 0.08 22 0.54 23 0.12 24 -0.15 25 0.16 26 0.28 27 -0.15 28 0.39 29 0.28 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.36 40 0.37 41 0.15 42 0.15 46 0.15 5 -0.55 6 -0.62 7 -0.05 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 5 1 7 8 10 13 rings 6 6 23 24 25 27 28 rings 6 8 10 11 14 16 17 rings 6 9 12 15 18 20 21 rings 29 0 0 0 0 0 0 0 1 2