45357367 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 8 8 8 8 8 8 8 7 7 7 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 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 11 11 11 12 12 13 13 14 14 15 16 16 18 18 18 14 15 11 27 13 28 15 29 16 30 17 10 12 17 26 10 17 18 12 13 19 15 20 14 21 16 22 23 24 25 31 32 33 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 2 13 12 19 2 1 12 8 11 15 20 3 1 13 3 11 14 21 1 1 14 1 13 16 22 1 1 15 1 4 12 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 -1.884 0.016 -2.5466 -0.5478 -4.1474 2.4497 3.5694 0.8596 3.0792 2.6557 -0.9331 -0.2139 -1.7514 -2.6497 -1.2236 -3.3521 2.1497 4.4704 -1.6044 0.2425 -1.0768 -3.422 -1.9752 -2.6229 -3.9953 0.6168 0.4934 -3.1727 -1.205 -4.5821 5.1149 4.6505 4.7099 0.9752 -2.4708 -1.73 1.0384 2.0227 -1.6385 2.265 -0.0196 0.3033 1.6329 -1.6574 -0.7602 -0.8314 0.173 0.1988 1.1274 -0.5303 -0.0984 -2.3432 -1.3787 -0.3165 -0.3513 -0.3721 1.7211 0.5869 0.8544 -2.9899 -2.1686 1.3233 2.6222 0.6243 -1.0889 -0.1272 -0.718 0.6131 1.6969 -2.6523 0.3934 -0.8138 1.3504 -0.4463 0.2838 0.8094 -0.0712 -1.0816 0.9272 0.1882 -1.7205 1.1489 -0.3577 0.4498 -0.6041 -1.8643 1.6213 -0.391 -2.2808 1.7101 1.85 0.006 -0.0564 1.0958 -3.3097 1.0236 -0.0595 0.024 1.5171 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.04.19 02B4193700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.2631 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.96 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 17894638019689998479 11206711 2 12678896767198516987 11640471 11 16630521839050996926 122479 349 18272369784482197952 12251169 10 17749681722287804917 12633257 1 18259976068324231712 14178342 30 17967829249045280611 14181834 199 14546787724583802556 15295992 7 18342453742600918056 15375462 189 14634882966981133096 15775835 57 16988840553544687120 16945 1 17386012736795013687 18522851 268 8718538372621623843 19868273 293 16343695526067673788 20645476 183 16486964077379041893 20653085 51 17561366166606574959 21041028 32 17259904022924625942 21475661 188 18198060287805162057 21486144 27 18412541003174863886 21864079 5 17987794262897637448 22112679 90 17168440370541336503 22892500 29 18197505021536884583 23382010 3 14332830574617356579 27216 239 18054216902497123504 4072396 5 16153709761697275965 474 4 18131066000404474609 81228 2 17969503894958300098 90316 7 17022897960748899749 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 314.4 6.75 2.14 1.67 3.73 0.08 -0.84 3.68 2.92 0 0.79 -0.72 0.22 1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 626.485 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 182.6 Conformer RMSD 7 2010.04.19 0.8 Diverse Conformer ID List 6 2012.02.08 1 39 44 50 31 14 5 36 49 38 42 47 37 8 34 11 27 46 12 15 21 45 16 32 19 40 43 3 41 20 6 25 33 18 9 28 10 29 23 2 22 30 35 13 4 24 7 26 48 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.56 10 -0.02 11 0.28 12 0.3 13 0.28 14 0.28 15 0.56 16 0.28 17 0.69 18 0.3 2 -0.68 26 0.37 27 0.4 28 0.4 29 0.4 3 -0.68 30 0.4 4 -0.68 5 -0.68 6 -0.57 7 -0.16 8 -0.73 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 8 donor 6 1 11 12 13 14 15 rings 18 5 4 1 0 0 0 0 1 2