179344 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 30 31 32 33 34 35 36 37 38 8 8 8 7 7 6 6 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 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 18 19 19 20 21 22 22 22 6 21 17 21 10 11 17 17 34 35 7 8 23 9 24 25 10 12 11 13 14 15 16 26 19 27 18 28 20 29 18 30 31 20 32 33 22 36 37 38 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 6 1 7 8 23 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 30 31 32 33 34 35 36 37 38 0.8973 -1.1729 3.1663 -0.3905 0.9731 0.7876 -0.6308 1.2247 -1.7497 0.6344 -1.6387 2.2365 -3.0343 1.0692 -2.8264 2.6594 -0.2788 2.0757 -4.1863 -4.0814 2.1513 2.1145 1.4345 -0.9089 -0.6198 2.7044 -3.1387 0.6155 -2.7931 3.4431 2.401 -5.1566 -4.9695 1.134 1.7913 1.8122 1.4241 3.1123 -1.4857 -1.7827 -1.1981 -0.1298 -1.0964 -0.1409 0.1748 0.8246 0.2224 0.8097 0.0386 1.7581 0.4263 1.723 0.0635 2.6612 -1.0267 2.6437 0.4426 0.2594 -1.8806 -3.3071 -0.0504 -0.5846 1.1484 1.7875 0.5655 1.7351 -0.0204 3.3778 3.3478 0.5994 0.2817 -1.7258 -0.6132 -3.9536 -3.4101 -3.6067 -1.2812 2.4091 -0.9555 0.9247 2.6078 -1.7391 -2.1991 -0.6758 -1.1761 0.5954 0.2205 -0.9517 -1.7364 1.5723 0.9885 0.0231 2.0175 1.2852 -0.9563 0.4108 -0.921 -0.463 -2.6229 -2.9432 -2.709 -1.9328 -2.8115 2.5608 2.0728 -0.2041 2.0454 -1.4169 1.0353 3.3875 2.2566 -1.2905 0.378 -0.1301 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002BC9000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.2792 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.468 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18129664239269829287 11578080 2 17685543996309505065 11582403 64 17686573165005241781 12035759 4 16271110187855087173 12592029 89 18059011812333498248 13004483 165 17624132698374824719 13009979 54 15552794766157149974 13132413 78 15912748506202346578 13134695 92 18199744752318654876 13911987 19 18194715659976022142 14142880 1 10338265604823420873 14181834 199 16988550278132507741 14713325 29 15897817512086690505 14817 1 16176449641469453730 15852999 172 18115594888238175289 16945 1 18410296874030338212 17876694 64 16987446299849559658 1813 80 18056181484752027938 19765921 60 17130141137882447844 20473742 2 18412822477956376414 21330990 113 17334498696845976254 22112679 90 16485597363056530040 22149856 69 16806154434661569613 232386 152 15554154900969623245 23419403 2 18118996730239074834 23526113 38 17896325718346065894 23557571 272 17895481444341006857 2748010 2 15866567880191602189 394222 165 17703511098649309200 404807 14 15582015190548277282 427121 178 18040718103975228505 513532 50 17969478465131479351 57527585 103 15005608291837316003 5845 1 17197175896643388564 81228 2 17261888650075945414 84936 31 18046312367186171771 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 425.18 5.26 2.7 2.38 5.08 0.65 1.06 -0.98 -1.3 -3.98 0.29 0.44 0.53 0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 929.273 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 225.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 20 10 6 28 12 27 18 7 30 5 3 8 25 17 2 26 4 21 14 24 11 13 9 19 16 23 31 22 29 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.43 10 0.12 11 0.12 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.69 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.66 22 0.06 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.37 4 -0.29 5 -0.8 6 0.42 7 0.14 8 -0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 5 donor 6 8 10 12 14 16 18 rings 6 9 11 13 15 19 20 rings 7 4 6 7 8 9 10 11 rings 22 1 1 0 0 0 0 0 1 2