10103216 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 2 10 19 20 4 5 6 10 11 12 7 13 8 14 9 15 9 16 17 18 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 -1 2 10 4 18 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 2.989 3.8661 -0.3821 0.9659 -1.1796 -0.8454 -2.4403 -2.1061 -2.9036 2.0362 0.9803 1.2105 -0.8299 -0.233 -3.0611 -2.4667 -3.885 1.9602 4.7038 4.1507 0.3907 0.3373 -0.2543 -0.5855 -1.2599 1.0609 -0.9503 1.3705 0.3649 -0.4743 -1.6131 0.0678 -2.2883 1.8536 -1.7332 2.3947 0.6059 -1.1697 0.86 -0.6225 -0.0898 0.93 -0.4835 -1.0294 0.0627 -0.5195 0.5731 -0.009 0.5374 0.028 -1.4115 -1.8753 0.0983 -0.941 0.999 -0.0365 0.935 0.8862 0.6814 1.1219 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009A29B000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.4496 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18409175423762361349 12251169 10 18333731329721482504 12897270 3 10159693582027185916 12932764 1 18059864938999481310 13024252 1 13551188871007204605 14390081 3 17988645155430805653 16945 1 18189071857783565263 17846911 113 18341328912056626721 20645464 45 18273219664031293406 20653085 51 16055209964697905257 20871998 184 18270972348538407935 21040471 1 17973745583717009383 23402539 116 18340759421374422527 23403322 49 11675141645835381704 23552423 10 17463716516404634213 2748010 2 17901403199072124807 369184 2 18335139765361724663 75552 356 18261115200708619731 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 195.83 5.22 1.28 0.9 4.48 0.06 -0.03 0.78 1.9 -0.77 -0.02 0.25 -0.03 0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 398.518 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 113.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 9 2 8 3 4 5 7 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.5 10 0.33 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.06 19 0.36 2 -0.67 20 0.36 3 -0.14 4 0.2 5 -0.15 6 -0.15 7 -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 1.8.3 OEShape openeye.com 2012.11.26 2 1 1 acceptor 6 3 5 6 7 8 9 rings 10 0 0 0 1 1 0 0 1 1