25237319 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 17 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 6 6 7 7 7 8 9 9 10 10 11 11 11 12 14 14 15 15 16 16 18 17 9 17 13 5 13 25 8 12 18 8 10 12 11 13 14 15 19 20 21 22 23 16 24 18 26 17 27 28 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 5 -1 4 8 11 7 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 27 28 4.1366 1.9587 1.3855 -0.1093 -1.178 -2.6086 -2.4596 -2.3643 2.288 -2.4906 -3.6597 -2.5208 1.1539 3.6404 -2.5804 4.4167 3.6279 -2.6363 -2.4449 -3.6802 -3.7015 -4.5278 -2.5003 4.0604 -0.23 -2.6056 5.4992 -2.7067 -2.9068 -0.8881 2.9585 1.1903 2.018 -2.0612 -0.0005 1.4855 0.792 -0.7159 2.2732 -0.7139 1.7521 1.0536 -2.1032 -0.141 -1.2702 -2.7225 -0.2019 2.9057 2.907 1.6092 -0.2104 2.0512 0.1854 -2.6813 -0.1641 -3.8024 0.0361 0.0163 -0.0246 -0.0063 0.0061 -1.2335 0.0221 0.0204 -0.0125 1.214 0.0363 -1.1642 -0.0215 -0.0236 1.1836 -0.0082 0.0142 -0.0546 2.1701 0.928 -0.8537 0.0462 -2.126 -0.0418 0.0011 2.1002 -0.0136 -0.1327 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0181174700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.3676 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.452 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18412266142469128414 10764073 3 17900010186901971425 107951 10 17460043877074522179 11578080 2 17344894420958176841 11725454 13 14043533633996357315 12553582 1 18338524156667718906 12555020 224 18265885861745366813 13911987 19 17037816409609483669 14251705 54 18337959003454259482 14916288 52 18410296921338833714 14965852 173 18411699902317732473 15196674 1 18410293566979379386 15422964 175 17756998070581008627 15927050 60 16251943140757190972 17859628 97 18119248359477678027 19107657 46 18410294696698151118 20291156 8 18411703213937626962 20442098 301 18342457071105444552 20645477 70 18047176738081595639 20681651 13 17846779645460085530 221490 88 18409173238114579176 23559900 14 18339350976580269432 23728640 28 18341892940263013243 3084891 72 17979632338538832745 4921388 177 16877670084038046603 5309563 4 17905333171046705379 6138700 20 17906170655493601703 8809292 202 18336549292102943056 9709674 26 18411136930878483556 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 355.34 8.4 3.51 0.92 5.91 0.46 0 2.8 -0.01 -0.78 -0.02 -0.77 0.46 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 731.037 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 205.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 42 22 5 41 10 48 45 18 37 43 47 39 14 32 44 6 29 9 30 15 31 19 36 46 24 17 40 23 4 28 38 11 7 26 21 35 12 34 13 27 8 3 33 20 25 16 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.12 10 -0.15 11 0.06 12 0.16 13 0.71 14 -0.15 15 -0.15 16 -0.15 17 0.16 18 0.16 19 0.15 2 -0.08 23 0.15 24 0.15 25 0.37 26 0.15 27 0.15 28 0.15 3 -0.57 4 -0.37 5 -0.51 6 -0.62 7 0.09 8 0.3 9 -0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 5 2 9 14 16 17 rings 6 6 7 10 12 15 18 rings 18 0 0 0 1 1 0 0 1 2