1564 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 4 5 6 9 8 23 28 10 24 25 9 10 11 17 18 19 20 12 13 14 21 15 22 16 26 16 27 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 8 3 9 10 11 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 -4.7852 1.8268 1.4301 3.0436 2.2265 0.5789 2.4717 0.9842 1.9048 1.1008 -0.4893 -1.1177 -1.1224 -2.4584 -2.4631 -3.1313 2.9525 1.6742 0.7278 0.4956 -0.6089 -0.6428 1.515 2.4675 2.845 -2.9653 -2.9752 3.9502 -0.6569 -1.6607 0.9903 -2.2508 -1.6896 -2.2465 2.9447 0.9782 0.0115 2.4349 0.5617 0.5644 0.201 0.1843 -0.1791 -0.1874 0.3085 -0.0034 2.5252 3.1014 0.8358 0.1952 0.0795 3.9281 2.9059 0.1791 -0.4662 -1.9733 0.1214 0.0573 -1.503 0.9681 -1.3358 0.5062 0.3821 -0.1384 0.6358 0.3861 -0.0722 1.1504 -1.238 1.2109 -1.1777 0.0469 0.5077 1.7062 1.4114 -0.2417 2.0693 -2.2101 -1.8267 0.6498 -0.5655 2.1724 -2.0926 0.6969 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000061C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.5443 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.73 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12202030 40 17604166886106482467 12326174 3 18341617052838508988 12423570 1 14383318812708838164 13538477 17 17417245571594239229 14115302 16 12901535884532627553 14251717 144 18408603669305675691 14817 1 11609356997292624318 15852999 172 17824537702272775217 16945 1 18339344349213012356 1813 80 18129391397399196126 19765921 60 17699565058923798897 20361792 2 18269271261988873726 204376 136 17975974581186011720 20559304 39 17917997178513188201 20645477 70 18342173397601565231 20671657 53 18337670802505911891 20708731 107 18259991486955870781 20711985 327 18340483344644075490 20871998 22 18127975208979007046 21061003 4 18263359192261282898 21296965 67 18267016159324082858 21524375 3 17913490422032659760 2255824 54 18341336668508840543 23419403 2 17753015407473724892 23598291 2 18058189270578633993 23728640 28 16318640619588206603 3286 77 18187079529718610155 4340502 62 18196092372866216483 528862 383 18341610455583775065 7364860 26 18271811254160919860 77492 1 17846777442569169089 81228 2 17548130035505336808 81539 233 18266458895934151021 8272917 22 18341336673368407657 9981440 41 15761595662584756008 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 306.53 5.66 2.47 1.28 5.84 0.36 0.24 -1.58 -0.49 -3.4 -0.39 0.06 -0.08 -0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 613.873 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 182.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 2 12 9 11 3 4 5 10 7 8 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 24 1 -0.18 10 0.27 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.18 2 1.38 21 0.15 22 0.15 23 0.4 24 0.36 25 0.36 26 0.15 27 0.15 28 0.5 3 -0.68 4 -0.68 5 -0.65 6 -0.65 7 -0.99 8 0.42 9 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 4 2 4 5 6 anion 6 11 12 13 14 15 16 rings 16 1 0 1 0 0 0 0 1 1