5284553 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 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 1 1 1 1 1 1 5 -1 6 -1 9 -1 10 -1 13 1 14 1 15 1 16 1 1 1 2 2 3 3 4 4 5 6 7 8 9 10 11 12 17 17 17 18 18 19 19 20 20 13 17 14 18 15 19 16 20 13 14 13 14 15 16 15 16 18 19 21 20 22 23 24 25 26 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 17 1 18 19 21 1 1 18 2 20 17 22 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 0.4352 -0.3906 2.5164 -2.54 0.6157 -0.6016 0.6939 -0.5458 4.1033 -4.1975 4.595 -4.6008 0.5962 -0.5237 3.8578 -3.9002 0.3318 -0.3766 1.7467 -1.8152 -0.263 0.197 2.2275 1.7024 -1.8081 -2.3003 1.6734 -1.6612 -0.1314 0.1435 2.9122 -2.8879 3.9268 -3.9252 -0.3373 0.2784 -0.8401 0.8405 2.9553 -2.9428 -0.469 0.451 0.6203 -0.5951 0.285 -0.2963 0.9072 -0.8501 1.1574 -0.5179 0.4919 -1.1878 -0.6757 0.62 -0.3727 0.3979 1.1434 -1.2036 -0.8406 0.7694 1.1539 -1.0603 -0.962 1.0594 -0.0873 0.0244 -0.0457 0.1223 0.2842 -0.3315 0.7512 -0.7467 1.1621 -1.2336 1.2062 1.498 -1.5102 -1.1577 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050A2C900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.3974 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.886 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 17910695175996283707 11680986 33 18196931299752958336 14022347 108 18408891707250708594 14178342 30 17906155601638809656 14648413 74 18122341551937381424 14790565 3 18337684030995407028 20028762 73 18200594830143952727 20510252 161 18269267964050212824 20511035 2 17914330436009740572 20600515 1 18342747320859096884 20671657 1 18192434288637484141 20871999 31 18263931102028531102 21501502 16 17978506760600841980 23402539 116 18272080570259100766 23557571 272 18201725016786274444 23558518 356 18123460850690785527 266924 87 18049439240964254324 3060560 45 18338781369648442407 3084891 72 18411133593884495578 3084891 8 18124036732584838038 3250762 1 17977666742365262354 350125 39 18193001628469078755 43471831 8 18120654634765161922 589210 1 17905606953519892357 7164475 11 17839448235534642303 74978 22 18265612280506946215 81228 2 18271254815916009152 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 321.23 6.63 3.96 1.06 0.34 0.04 -0.01 0.01 -0.18 -0.16 0.09 0.01 0.01 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 630.239 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 192 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 29 33 12 21 28 25 3 27 7 31 34 6 18 16 15 1 22 20 24 17 14 8 26 30 19 23 32 9 11 13 4 10 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.27 10 -0.52 11 -0.52 12 -0.52 13 1.03 14 1.03 15 1.03 16 1.03 17 0.28 18 0.28 19 0.28 2 -0.27 20 0.28 3 -0.27 4 -0.27 5 -0.52 6 -0.52 7 -0.52 8 -0.52 9 -0.52 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 20 2 2 0 0 0 0 0 1 1