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-1.1444 1.9162 2.7792 0.1797 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.29 02AA4D3C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.0881 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.001 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11445158 3 18270671103642793044 11607047 403 17902794394423996885 11763715 3 17768850543708679422 12293681 4 17983574104935953401 12422481 6 16199876033605290945 12623949 98 18267311000529396307 12788726 201 17023195881271547942 13636023 51 18120931969430186721 13782708 43 18408884023185301843 14068700 675 17749104500458674629 14955137 171 17918274229552648248 15183329 4 15140963959022771807 1813 80 17967536787098829031 23419403 2 18337656585932437101 23559900 14 17749668618938729667 244849 19 18270946986793448261 3380486 145 17130403736800114024 4340502 62 16558756753924735303 513532 50 17678466487364043525 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 721.25 13.22 4.36 2.65 11.79 3.34 1.34 -15.24 -3.33 -0.8 -0.95 -1.13 1.12 3.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1529.522 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 395.8 Conformer RMSD 7 2010.01.29 0.8 Diverse Conformer ID List 6 2012.02.08 1 10 22 11 4 19 2 23 5 16 20 24 8 12 15 13 21 18 9 17 7 3 14 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.43 10 0.14 11 0.3 12 0.14 13 0.42 14 0.42 15 0.57 16 -0.28 17 0.14 19 -0.29 2 -0.68 20 -0.29 21 -0.3 22 -0.14 23 -0.29 24 -0.29 25 0.14 26 0.48 27 0.66 28 0.06 29 -0.15 3 -0.57 30 -0.15 31 0.45 33 0.06 35 -0.15 36 -0.15 37 -0.15 4 -0.68 44 0.37 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.4 55 0.15 56 0.15 6 -0.57 60 0.15 61 0.15 7 -0.73 71 0.15 72 0.15 73 0.4 74 0.15 8 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 5 7 8 9 11 15 rings 6 22 29 30 35 36 37 rings 6 8 9 10 12 14 16 rings 37 9 8 1 2 2 0 0 1 4