13716139 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 29 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 8 9 17 18 5 6 7 10 11 8 17 9 18 12 13 14 19 15 20 21 22 23 24 25 26 16 27 16 28 29 2 1 3 3 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 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 29 3.016 -0.3033 -0.3067 0.2107 -1.2362 0.9192 0.9182 2.3037 2.3028 -1.9335 -1.9337 3.1224 3.1203 -3.3284 -3.3286 -4.0259 0.2427 0.2405 -1.4055 -1.4058 4.1927 2.9175 2.9175 2.9147 4.1908 2.915 -3.8715 -3.8718 -5.1119 -0.001 3.4867 -3.4858 0.0001 0.0003 1.2024 -1.2027 1.148 -1.1495 0.0001 0.0007 2.3992 -2.4014 0.0004 0.0011 0.0009 2.4665 -2.466 -0.0002 0.0009 2.1652 2.9967 2.9967 -2.9988 -2.1684 -2.9985 0.0003 0.0016 0.0012 -0.0004 -0.0004 0 0.0004 0.0001 0.0004 0.0003 0 -0.0001 -1.2079 1.208 0 0 -1.2081 1.2079 -0.0001 -0.0001 0.0001 -2.1586 2.1588 0 -0.8942 0.8943 -0.894 -0.0002 0.8944 -2.1487 2.1484 -0.0003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00D14AAB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.7382 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18123194502340724684 10967382 1 18410856594242231492 10980938 120 18337390542878429776 11725454 13 16810340424580749237 12236239 1 17703791418585700875 12553582 1 18194970634187045770 13140716 1 18266454498625650714 13583140 156 16589966425649023648 14178342 30 18053374689501451352 14251717 144 18411132537417304423 14790565 3 18338253651291683764 15219456 202 18113336423036134173 15309172 13 18337113466079852273 16945 1 18410575089532994180 1813 80 17914348883226944038 18186145 218 18342179976784463911 18219364 16 18191870247704120001 193761 8 17690279305116666118 20645477 70 18336255774201718335 20739085 24 18192174662096091841 21639500 275 18339633546725596061 22112679 90 17417807327446505801 2334 1 18410855498798737190 23419403 2 16095086996416045034 23598291 2 18059568075592428765 238 59 17901626588700115421 25 1 18337105782172662036 2748010 2 18408046225141267838 589210 1 17689712386529002333 77492 1 17775849012581430787 81228 2 17616524065088710977 8272917 22 18341339899078627567 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 355.49 5.6 3.36 0.94 2.29 0 0 0 0 -2.51 0 0.89 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 774.869 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 188.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.62 10 -0.15 11 -0.15 12 0.14 13 0.14 14 -0.15 15 -0.15 16 -0.15 17 0.48 18 0.48 19 0.15 2 -0.56 20 0.15 27 0.15 28 0.15 29 0.15 3 -0.56 6 0.07 7 0.07 8 0.17 9 0.17 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 6 1 4 6 7 8 9 rings 6 5 10 11 14 15 16 rings 18 0 0 0 0 0 0 0 1 1