637563 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 2 3 3 4 4 5 5 6 7 8 8 9 9 10 10 10 11 11 11 5 11 3 4 8 6 12 7 13 6 7 14 15 9 16 10 17 18 19 20 21 22 23 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 8 2 16 9 17 10 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 3.2018 -0.8635 -0.419 0.0582 1.8689 0.9473 1.4244 -2.2879 -3.2833 -4.7361 4.0892 -1.0982 -0.2705 1.2884 2.0853 -2.5559 -3.0689 -5.1869 -5.2504 -4.9044 4.0173 3.9437 5.1083 0.5781 -0.2451 1.077 -1.2906 0.3081 1.3536 -1.014 -0.5338 0.3242 -0.0196 -0.5379 1.9221 -2.3272 2.3852 -1.8731 -1.5394 1.3301 0.0874 0.6586 -1.0454 -1.1537 -1.1231 -0.1391 0.0532 -0.0982 -0.1021 -0.0432 0.0038 -0.0512 0.0078 -0.152 0.1679 0.1062 0.1079 -0.1641 -0.038 -0.059 0.0493 -0.4697 0.5163 1.0975 -0.5815 -0.2366 -0.7951 1.0222 0.1425 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009BA7B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 34.9657 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18334855030562897784 10219947 1 18409451388100858893 11062470 55 14045743724844365249 11401426 45 18343013402276898892 11471102 20 18409726266044778285 12032990 46 18409453561554920174 12932764 1 16153973759628905491 13380535 76 18411702093030758207 13690532 89 18410011026629304698 14325111 11 18339079392664639317 14993402 34 18342740727704041135 16945 1 18335406980925615396 18511873 20 18343301500156548493 193761 8 17689997838830058406 20201158 50 18333733507280548707 20645477 70 18337947866984187591 20871998 22 18198628718036281934 23235685 24 18410568504778462698 23402539 116 15985099692016241233 23402655 69 18341321198965315413 2748010 2 18122339073720016468 366044 4 18411699902328256026 528886 8 18412258454234919475 53655031 270 18341332210332852377 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 220.51 7.12 1.24 0.62 3.28 0.06 0 -0.35 -0.52 -0.38 0.02 0.04 -0.01 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 449.083 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 129.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.36 10 0.14 11 0.28 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 2 0.03 3 -0.15 4 -0.15 5 0.08 6 -0.15 7 -0.15 8 -0.18 9 -0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 1 10 hydrophobe 6 2 3 4 5 6 7 rings 11 0 0 0 1 1 0 0 1 1