68523 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 3 4 5 6 7 11 12 8 13 9 14 15 16 17 10 18 10 19 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 4.0303 -1.9226 -0.5814 -2.7699 -0.0365 0.2483 -4.0975 1.3382 1.623 2.1681 -2.3437 -2.9272 -0.643 -0.1708 -4.7776 -4.5698 -3.9549 1.7482 2.2555 0.3275 -0.4352 -0.2636 0.6127 1.0202 -1.3716 0.0211 1.1962 -1.1957 0.0883 1.1221 1.3369 1.9068 -2.374 0.8 -0.5038 -0.7156 2.2027 -2.0694 0.2938 -0.3923 -0.2374 0.0769 -0.2526 -0.0646 0.5002 -0.095 0.0931 0.0779 0.9504 -0.73 -0.4123 -0.0519 0.8565 -0.3367 1.2977 -0.115 0.2271 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010BAB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 26.5808 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 10219947 1 18334295366011511876 11062470 55 14908183057622617960 12032990 46 18336268942471194830 12932764 1 17131537367557775169 14325111 11 18411418427277335053 15775835 57 18131633391596588585 16945 1 18335971026290856564 20645477 70 18266449915679820223 20871998 22 17981891843602916430 21040471 1 18266457788022050910 21119208 17 7853573500421002457 23235685 24 18410567401288391720 23402539 116 15482667957745926777 23402655 69 18268976619412820621 2748010 2 18049150082375395100 29004967 10 18113901532978290785 528886 8 18411975875562325058 53655031 270 18342176639842885720 53812653 166 18342734143872623848 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 205.87 6.35 1.27 0.68 2.12 0.15 0.03 -0.88 1.34 -0.35 -0.04 0.02 -0.01 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 403.621 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 128 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 5 6 3 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 13 1 -0.11 10 0.11 13 0.15 14 0.15 18 0.15 19 0.15 2 -0.36 3 0.08 4 0.28 5 -0.15 6 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 3 1 1 hydrophobe 1 2 acceptor 6 3 5 6 8 9 10 rings 10 0 0 0 0 0 0 0 1 1