60194076 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 8 8 8 8 8 7 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 1 2 3 3 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 12 13 14 14 14 15 15 16 17 17 18 18 19 20 22 22 22 23 23 23 24 24 24 11 13 19 22 20 23 21 24 8 11 13 8 9 25 26 27 28 10 29 30 12 31 12 32 15 16 17 18 16 33 34 20 35 19 36 21 21 37 38 39 40 41 42 43 44 45 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 15 13 33 16 34 14 2 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 -2.7349 -2.484 2.8601 4.7586 5.0851 -3.621 -5.3591 -4.9138 -5.1588 -5.4492 -3.6038 -4.7759 -2.4849 1.278 -1.2014 -0.0727 2.3962 1.4386 2.7172 3.6749 3.8353 2.8639 5.2104 5.7412 -6.4161 -4.8045 -4.8546 -5.6641 -5.799 -4.1295 -6.26 -5.0252 -1.2374 -0.1056 2.2825 0.5929 2.9942 1.9124 3.6927 6.0837 5.5032 4.4304 6.7236 5.8811 5.1696 1.037 -2.6227 2.5509 -1.8374 0.9023 -0.5908 -0.6259 -1.1575 0.8799 1.6717 0.6643 1.5682 -1.3932 -0.7251 -0.6856 -1.3026 -1.5587 0.6551 1.2016 -1.0124 0.3679 3.0873 -2.3349 1.2608 -0.8808 -1.1419 -2.2505 -0.9226 1.233 1.0854 2.3934 2.2251 0.3065 -2.3041 -2.6365 1.3373 4.1706 2.8806 2.6721 -2.9689 -1.5105 -2.9373 1.6706 0.3815 2.0251 1.8134 0.0752 -0.1516 0.1174 -0.126 0.374 -1.4009 -0.0374 -1.5792 -0.3416 1.0232 0.8129 0.1376 0.2008 -0.0541 0.318 0.2136 0.078 -0.0319 0.1036 -0.019 -1.4734 -1.1407 1.0881 -1.5465 -2.1947 -0.0862 0.7276 -2.3964 -1.9006 -0.4008 1.6409 -0.4867 0.7416 0.3086 0.0844 -1.403 -1.9735 -2.0556 -0.9648 -1.7986 -1.6171 0.8382 1.7248 1.624 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967D1C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.2847 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.533 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10763959 59 18113617854715344173 10906281 52 18041572463729283168 11089746 13 18334007268227080707 12107183 9 18124036723789266490 12166972 35 18343301457344253249 12236239 1 18131630071676552423 12616971 3 18272662229438281633 14790565 3 17903085765649293340 15183329 4 18411136887913337126 15196674 1 18413110549960740003 17349148 13 17703797998117090715 17844677 252 18335710472184786339 20511986 3 18270946999261079579 21033648 144 18410005555062503149 21033648 29 17458621177821594117 21033650 10 16414383115743190352 21503847 285 18113622287321864744 21709351 56 18410854330979382015 22289505 5 18410012144069797260 23402539 116 17846213315979338059 23559900 14 18342454833311828882 29717793 49 17846779559808925574 3545911 37 18340206387788343971 4214541 1 18411139138840132131 474 4 18188209913449730946 5104073 3 18409451383837937355 543358 83 18407761430629837970 57724786 102 17968393298389192229 6328613 192 18334868220855863396 633830 44 17967530220188947770 90127 26 17821733848974770345 9971528 1 18411140221466984384 9981440 41 17546442744855611904 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 459.58 15.2 2.76 1.2 3.01 0.65 0.14 1.96 1.96 -2.19 0.68 0.75 0.44 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 959.57 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 260.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 41 45 34 8 47 21 54 19 44 13 14 38 5 46 37 26 53 24 22 9 10 50 43 49 20 32 33 15 36 16 29 30 25 17 23 51 7 28 27 39 3 42 52 40 48 12 4 6 18 35 2 31 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 10 -0.29 11 0.62 12 -0.14 13 0.62 14 0.03 15 -0.14 16 -0.18 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 0.08 21 0.08 22 0.28 23 0.28 24 0.28 3 -0.36 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.36 5 -0.36 6 -0.42 8 0.3 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 14 17 18 19 20 21 rings 7 6 7 8 9 10 11 12 rings 24 0 0 0 1 1 0 0 1 1