15365359 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 8 8 8 8 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 2 2 3 3 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 12 13 13 14 14 17 17 17 18 18 18 7 16 8 17 15 18 16 6 7 8 9 10 12 11 13 19 14 20 16 21 22 23 24 15 25 15 26 27 28 29 30 31 32 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 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 2.9619 1.0943 -4.6933 4.9729 0.9066 -0.5527 1.5426 1.7243 -1.1937 -1.2928 3.0592 0.912 -2.5873 -2.6865 -3.3338 3.7494 0.812 -5.3951 -0.6257 -0.804 3.6675 -0.1793 1.1973 1.2716 -3.0859 -3.2044 1.7332 0.3031 0.1583 -5.2028 -6.4648 -5.1838 -1.3879 2.2284 -0.148 -0.3398 -0.1604 -0.1571 -1.3246 1.0241 -0.383 0.0721 0.982 -2.6668 -0.3798 0.0754 -0.1507 -0.288 2.9116 0.0926 -0.5627 0.2386 1.8677 -2.6658 -3.0434 -3.3781 -0.5564 0.2574 3.3152 2.2922 3.757 -0.6945 0.0598 1.092 0.2454 -0.5294 -0.3162 0.1284 -0.078 -0.1407 0.1729 -0.2708 -1.3551 1.0154 -0.2059 0.4044 -1.4141 0.9567 -0.2581 0.0674 0.6749 0.9028 -2.2646 1.9723 -0.3518 0.3576 1.3924 -0.3468 -2.3632 1.8922 1.11 1.4176 0.4398 1.6398 0.6717 1.2981 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00EA74EF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.8103 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18267867181693701292 11471102 20 18335419079753588188 11578080 2 17485325007698151265 12236239 1 17917711300947066159 13140716 1 18264481961996816578 13538477 17 17774998037894991343 13583140 156 18409167715103154111 14115302 16 17346598620772683735 14251717 144 18408885135349508306 15048467 5 16630521852178550722 16945 1 18336813264866396054 18186145 218 18340195388350491391 18785283 64 17970072355338886093 200 152 18412541007601790707 20344682 1 17385723586405926462 20645476 183 17988639735878618783 21041028 32 18267018345467717656 21267235 1 18340215115378108662 2255824 54 18340768259741936188 22854114 111 18341049717839418893 23175994 123 18186524284873156116 23402539 116 15051727573673559065 23557571 272 14907914755294884449 23559900 14 17968376844680048081 23598291 2 18058719342551863613 25 1 18333726927095284494 26918003 58 18261115175366084243 2748010 2 17977389661778327524 3060560 45 18410853274211744326 3286 77 18261956370269708879 350125 39 17758686924546237986 474 4 18055905735019620000 7495541 125 17023191555959691500 77492 1 17989485229580185359 81228 2 16533943739554381338 8272917 22 18339932511125822415 84936 182 17627785641180278273 9981440 41 16907473665354013952 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 346.95 8.25 2.07 1.06 4.89 0.68 0.16 -0.57 -1.01 -1.78 -0.37 0.84 -0.02 -0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 742.152 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 193.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.23 10 -0.15 11 -0.14 12 0.14 13 -0.15 14 -0.15 15 0.08 16 0.71 17 0.28 18 0.28 19 0.15 2 -0.36 20 0.15 21 0.15 25 0.15 26 0.15 3 -0.36 4 -0.57 5 -0.03 6 0.03 7 -0.06 8 0.08 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 1 5 7 8 11 16 rings 6 6 9 10 13 14 15 rings 18 0 0 0 0 0 0 0 1 1