340242 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 7 7 7 7 6 6 6 6 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 9 10 10 10 8 10 3 7 8 9 11 7 9 6 7 8 12 13 14 15 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -2.2229 0.3694 1.1439 2.4482 0.3264 -0.9835 1.1221 -0.927 2.3913 -3.668 0.8747 3.2528 -3.6658 -4.5794 -3.6659 -1.1813 -0.4076 -1.5024 0.3944 1.7638 1.2651 0.7219 -0.0563 -0.9202 -0.0775 -2.4045 -1.6022 0.555 -0.681 0.5515 0.0031 0.0068 -0.018 0.0008 -0.0033 -0.0018 -0.0019 0.0008 0.0123 0.0011 0.3516 0.0587 0.8931 0.0025 -0.8933 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0005311200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 34.6749 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.749 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18340193163684026162 16945 1 18410855477323868229 20201158 50 18335417976300719739 20871998 22 18199476467170926158 21040471 1 17618223252935230080 23402655 69 18340474622240510133 23552423 10 18188215277906289278 2748010 2 18267300919950742574 29004967 10 18409450318659342075 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 184.74 4.31 1.53 0.58 2.81 0.17 0 -0.89 -0.01 -0.24 0 0.06 -0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 384.307 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 109.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 4 5 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 12 1 -0.29 10 0.23 11 0.4 12 0.06 2 0.46 3 -0.61 4 -0.58 5 -0.34 6 -0.34 7 0.31 8 0.24 9 0.44 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 10 hydrophobe 1 3 donor 4 2 4 5 7 cation 5 2 3 4 7 9 rings 5 2 5 6 7 8 rings 10 0 0 0 0 0 0 0 1 4