64805 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 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 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 11 11 12 13 14 14 8 14 10 14 13 5 6 15 16 11 13 17 7 9 8 18 10 12 19 12 20 21 22 23 24 25 26 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 5 4 11 13 17 3 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 2.7409 3.6677 -5.1043 -1.7793 -2.6967 -0.3307 0.4756 1.8087 0.2102 2.338 -2.7117 1.5636 -4.098 3.9161 -2.088 -1.9242 -2.3672 0.0761 -0.4219 -3.0215 -1.725 -3.4139 1.9844 -4.1762 4.3 4.6794 -1.5978 0.5145 -0.236 0.3048 -0.0446 0.3967 -0.741 -0.6064 1.6292 0.5998 -1.5418 1.7381 0.465 -0.8804 1.2633 -0.4229 0.4915 -1.6989 2.5116 -2.123 -1.8941 -1.7681 2.6864 1.5541 -1.3503 -0.957 0.238 -0.4594 -0.0574 0.8085 -0.3838 0.4626 0.5453 0.2156 0.0558 -0.1826 -0.6862 -0.2728 -0.0921 -0.1914 1.2491 1.619 -1.283 0.8606 -0.0097 0.1893 -1.0006 -1.4963 -0.5873 0.0727 -1.1042 0.5915 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000FD2500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.7153 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.601 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 15792556484161435205 11401426 45 18409163329335013416 11471102 20 18334013899630062500 12346645 44 8574711299626203392 12932764 1 17095788997675416035 13571099 22 18410296912595444160 13690532 89 18412826854512369331 14115302 16 17989205979881752671 14251717 144 18409167710011751146 14576447 43 18341325699226014583 14911166 2 18260556623411616454 14943859 89 13984668052812957737 14993402 34 18343026588069181854 15242433 33 18413109467776797831 15477762 27 18410012139183985998 15757776 16 18335699425517981266 16945 1 18261688033877739376 18186145 218 17676479571052651139 19422 9 18342175617936035831 200 152 18342737394888566648 20201158 50 18259989262284189186 20645477 70 18410013217057656335 21119208 17 18412825785313283087 21267235 1 18411991234180986466 221490 88 18191593162189189219 22485316 2 18272366490268434711 23402539 116 18341888554721452964 23402655 69 18335419049947513941 23559900 14 17917708041773666624 25 1 17967247581444664707 2748010 2 17830474017491788600 4047638 21 14707213223028738132 522135 26 18335419067211532073 58051976 100 18339923826707114607 7364860 26 18201152277626537072 93112 12 18410290354517902381 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 270.51 7.83 1.56 0.76 5.26 0.1 -0.03 -1.63 1.13 -0.63 0.13 0.12 -0.03 -0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 574.606 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 151.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 14 21 11 23 9 15 19 22 16 6 20 3 10 17 5 2 4 18 13 7 12 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.36 10 0.08 12 -0.15 13 0.45 14 0.56 18 0.15 19 0.15 2 -0.36 23 0.15 24 0.06 3 -0.57 4 0.14 5 0.06 6 -0.14 7 -0.15 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 5 1 2 8 10 14 rings 6 6 7 8 9 10 12 rings 14 1 0 1 0 0 0 0 1 2