5479 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 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 4 -1 8 1 1 1 1 1 4 5 6 6 6 7 7 8 9 9 9 10 10 11 11 11 12 13 14 14 14 15 16 16 16 2 3 9 11 8 8 10 12 13 12 15 13 10 17 18 19 20 14 21 22 16 15 23 24 25 26 27 28 29 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 2.7258 2.8125 3.0849 -2.8271 -0.8054 -1.3154 -3.1332 -1.9352 1.0882 0.0405 3.7247 -1.9063 -2.2022 5.1903 -3.3236 -1.2187 1.0825 0.8914 0.2725 0.0726 3.5623 3.3698 5.7865 5.3658 5.5567 -4.2618 -0.2702 -1.0283 -1.8416 -0.027 1.2555 -1.254 2.6815 2.2192 -0.5096 -1.558 1.8406 -0.2079 -0.316 0.074 -1.7098 0.4731 0.2349 -0.1995 -2.997 -1.1024 0.657 -1.1965 0.4926 -0.8431 0.9291 0.295 1.1462 -0.6117 0.2189 -3.0479 -3.1558 -3.8267 0.2587 0.9368 0.9494 -0.2685 0.4641 0.2211 -0.4665 0.0412 -0.3739 0.7249 -1.2091 -0.0195 -0.0851 -0.8727 -0.5103 0.2094 -1.0053 -1.0154 1.3379 1.4573 -1.783 -1.7919 -1.7883 -0.2921 -0.2831 -0.8463 -0.3332 1.2753 -0.1409 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000156700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 21.1633 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.618 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12173636 292 18337663135931091085 12186901 62 18342182141490166180 12500047 106 18410855426200998774 12932764 1 18412267241991149954 15669948 3 18409725175218329286 15775835 57 18115030684360330556 16752209 62 18338504270884852963 16945 1 18337105760876985211 18186145 218 18060136531256164506 20300324 65 18409735083929174124 20510252 161 18342455937271060529 20645476 183 18187651284011843671 20645477 56 18411707555996738324 20645477 70 16845302609927963166 20871999 31 18341896285573155381 21061003 4 16988850517868827139 21501502 16 18263640680460550978 21524375 3 17974283227649574809 22094290 60 18411990186625411966 23402539 116 18341325665224875079 23557571 272 18273214227151491816 23559900 14 18341889727838433320 23598291 2 17895749587512656946 23598294 1 18409166593198812027 2748010 2 17907566279362496355 559249 180 18265614287122414862 573450 72 18334285445291257642 6049 1 17988362663005847104 8030462 33 18259703415215471978 81228 2 18411140272663830873 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 294.7 7.71 2.51 0.92 8.72 0.13 -0.03 0.46 -2.19 -2.85 0.25 0.74 -0.02 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 584.618 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 177.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 15 14 12 6 9 3 5 13 8 4 2 11 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 1.09 10 0.26 11 0.11 12 0.01 13 -0.07 15 0.08 16 0.18 2 -0.65 26 0.15 3 -0.65 4 -0.52 5 -0.52 6 0.05 7 -0.57 8 0.96 9 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 3 6 7 12 cation 5 6 7 12 13 15 rings 16 0 0 0 0 0 0 0 1 1