46944020 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 39 40 41 42 43 44 45 46 47 48 49 50 51 17 8 8 8 8 7 7 7 6 6 6 6 6 6 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 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 21 23 24 24 25 25 26 26 27 28 29 29 29 30 30 30 31 31 31 23 20 29 21 30 22 31 28 9 10 12 10 16 14 28 37 11 16 14 18 19 13 32 15 17 15 33 34 23 24 21 35 20 36 22 22 25 26 38 27 39 27 40 41 42 43 44 45 46 47 48 49 50 51 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 -2.7744 4.9671 3.5242 5.4308 -5.7623 -0.5923 -0.8621 -3.7863 0.6649 -1.4916 1.8943 -0.9702 -2.2786 -2.877 -3.2526 0.4714 -2.6698 2.1243 2.8521 4.0399 3.3119 4.2697 -2.9132 -2.7939 -3.2805 -3.161 -3.4044 -5.1491 4.8625 3.0797 6.5267 -0.1902 -4.2626 1.2225 1.391 2.6826 -3.4347 -2.6087 -3.4739 -3.2576 -3.6903 -5.6755 5.6743 3.9079 4.9613 3.3235 3.5884 1.9955 6.8139 6.2735 7.3758 2.0806 -0.9821 1.6381 1.0555 -1.8583 -1.3412 -3.5373 -3.0868 -1.8719 -2.396 -1.1165 -0.0183 0.2948 -2.0756 -0.7975 -3.2191 1.7007 -0.0909 -1.4126 -0.683 0.6388 0.3426 2.5777 2.1439 3.898 3.4643 4.3414 -2.9026 -0.2938 2.9437 0.5632 0.7297 -0.4331 -3.9818 0.1437 -2.2092 -4.0279 1.4748 4.5948 3.8096 5.3694 -3.8644 -0.634 -0.5216 0.7863 3.6286 3.2852 2.951 -0.438 0.5434 1.2369 -2.2747 1.7813 -1.9587 -0.0361 0.0521 -0.1096 -0.425 -0.2223 -0.2487 -0.2253 -0.1936 0.1049 0.2141 -0.1135 0.0949 -0.4401 0.4327 -1.1105 0.7763 0.8292 -1.0575 -0.0878 -0.6242 1.7495 -0.3644 2.0091 0.9523 -0.1319 3.0263 -1.5949 -0.8038 0.1888 0.195 -0.5898 -1.8794 1.4978 -0.379 2.5866 -1.1762 3.0343 1.1548 -0.2511 3.675 3.511 2.8791 -2.4116 -0.6879 -1.4433 -0.4676 -1.8685 -0.6594 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CC4F1400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 124.8881 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.87 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 102385 1 18126008170299254223 10439779 11 18338790105575700608 10670039 82 18340219556680131398 11059845 2 18051389813790123146 11582403 64 15867705784917341517 12107183 9 18047180853135474098 12236239 1 18115020943744119246 12422481 6 17753603547584566320 12633257 1 17969222235645824396 12788726 201 18267878344181445103 12978246 48 18336275534887889273 13140716 1 18052256193971131307 13560911 43 17969496185581291264 13965767 371 17975405820389096552 14068700 675 18266177412741851229 14178342 30 18339359656513560435 14294032 229 18342187626722910353 14950920 106 16950861201581929552 15439362 3 17837497340934217348 19319366 153 17480854226664923441 20642791 105 18337659846065295977 21033648 29 17846488232751906722 21033650 10 18266764474958195870 21049683 271 17901955459305899927 21133410 38 17476632080023307013 21133410 90 18267004237149673533 2132832 1 18261098725245740508 21796203 349 17615161062146179443 21814621 53 16226316097936842531 22440779 20 13612795667744183469 22907989 373 18410847777043683885 235170 7 14979374180822097896 23558518 356 18264213517624464259 283562 15 18410857672717444467 350125 39 18409730689808293637 469060 322 18341345460913629123 474 4 17907579134220861561 5080951 261 16629657657377591846 5895379 119 18412271649070713596 6371009 1 18409440380221473117 6677587 24 16017421863813640781 7064713 232 18339354150787519216 7808743 9 18340775849218245176 9849439 229 17983014449275332689 9981440 41 18268419145221013347 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 601.41 12.21 5.21 1.83 11.24 1.3 0.71 2.41 1.97 -8.59 -0.16 1.57 1.49 -2.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1316.001 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 329 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 9 3 8 6 5 4 7 2 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.18 10 0.14 11 0.05 12 -0.18 13 -0.03 14 0.15 15 -0.15 16 0.08 17 0.03 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.08 23 0.18 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.57 29 0.28 3 -0.36 30 0.28 31 0.28 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.06 5 -0.57 6 0.33 7 -0.57 8 -0.54 9 -0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 3 6 7 10 cation 5 6 7 9 10 16 rings 6 11 18 19 20 21 22 rings 6 17 23 24 25 26 27 rings 6 6 10 12 13 14 15 rings 31 0 0 0 0 0 0 0 1 2