1549095 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 8 8 8 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 3 4 4 4 5 5 6 7 7 8 9 10 10 11 11 12 12 13 13 13 6 13 8 24 12 25 5 7 10 6 14 8 9 15 9 16 11 17 12 18 19 20 21 22 23 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 10 4 17 11 18 12 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 -2.154 -3.6643 4.8239 0.4806 -0.1535 -1.5459 -0.2776 -2.304 -1.6699 1.9323 2.7642 4.2529 -2.4846 0.4028 0.199 -2.2485 2.3684 2.3761 4.61 4.6042 -1.5801 -3.1797 -2.9685 -4.0191 4.5397 1.743 -0.5729 0.9658 -0.7518 0.4749 0.5394 -1.9139 -0.6228 -1.8494 -0.8194 0.2158 0.0941 2.4972 1.3982 -2.8787 -2.7623 -1.8016 1.2091 0.3966 -0.924 2.7496 1.9401 3.4245 -1.4708 0.66 -0.4416 -0.1573 -0.5836 0.0039 -0.1935 -0.2478 0.147 -0.1047 0.0928 0.0615 0.3182 0.3821 0.7229 -0.33 0.3031 0.2059 -0.1087 0.5249 1.3709 0.1869 1.2855 1.3588 0.4045 -0.0385 -1.4621 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0017A32700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 41.0687 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18342452651900699144 12346645 44 18337953389641729947 12390115 104 18128836169612609969 12932764 1 17418078928288303518 13024252 1 12107778606144925551 13839132 238 18270965622255157814 13897977 58 18261959643087607356 14123255 52 18051132497371896945 14325111 11 18337950095749966874 14614273 12 18114734928801639679 15042514 8 18265334086960090227 15219456 202 18130230350425013286 15669948 3 18338225072525950986 15775835 57 18261956241362843104 16945 1 18409736179066972991 1741750 31 18342174410775880176 18186145 218 18196373624256486980 20510252 161 18342458123298624905 20645477 70 16702034054521945486 20671657 1 17762907567243575439 20871998 184 18270684280633956111 21501502 16 18267296539058149026 21524375 3 18196360438269135618 22485316 2 9583517612363309212 23402539 116 18341039805091901391 23557571 272 18130515209524392054 23559900 14 18200314287475331790 2748010 2 18193281780379675535 3071541 12 17836368146524052238 6333449 129 18411132515652174645 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 249.93 6.85 2.12 0.7 8.32 0.57 0.03 2.5 -0.21 -1.98 0.28 0.04 0.13 -0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 512.345 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 145.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 5 6 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.36 10 -0.18 11 -0.29 12 0.42 13 0.28 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.53 24 0.45 25 0.4 3 -0.68 4 0.03 5 -0.15 6 0.08 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 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 donor 1 3 acceptor 1 3 donor 6 4 5 6 7 8 9 rings 13 0 0 0 1 1 0 0 1 3