67477110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 6 6 7 7 7 8 9 9 9 10 10 10 11 20 11 5 8 9 5 6 7 8 10 12 13 14 11 15 16 17 18 19 1 1 2 1 1 1 2 1 1 2 1 1 1 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 3.8551 2.1042 0.3498 -1.3802 -0.0682 -1.7706 -3.1748 -0.6801 1.7406 -3.5306 2.5546 -3.8281 -3.4008 -0.5546 2.1201 1.8088 -2.9263 -4.5861 -3.3528 4.3767 -0.4224 -1.132 0.5818 0.9426 1.1365 0.2595 -0.1125 0.0189 0.6218 -1.4884 -0.4058 0.6417 -0.1131 -0.4814 1.6238 0.4303 -2.2768 -1.7136 -1.5141 -1.0859 -0.3258 0.9366 -0.3077 0.9191 0.8417 -0.1992 -0.4138 -0.9967 -0.6815 0.1676 0.0596 0.0409 -1.4869 -1.9466 -0.459 -1.7569 -0.2935 -0.0133 1.248 0.1743 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04059E7600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 4.0933 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.429 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 16845572036767040413 10857977 72 17274821354891985717 11062470 55 16515405153307948262 11769659 78 18261385685149025423 12162725 195 11527948967346334251 124424 183 18201717358505761485 12897270 3 16298106479740112654 12932764 1 18113901533026023461 14128692 85 18261673761300384159 177051 138 18343021107543446519 20201158 50 16298107562377826434 20281407 28 18409163333587743619 20645464 45 14333129671750054365 21028194 46 8286197270875586989 21293036 1 13912324598937247303 22485316 2 18187357731571376271 23402539 116 15140949656654510646 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 199.69 5.81 1.17 0.95 0.46 0.24 -0.04 2.59 0.34 -0.33 -0.23 -0.01 -0.11 -0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 400.568 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 118.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 10 20 17 15 12 18 11 7 13 6 16 3 19 9 8 5 2 4 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.65 11 0.66 14 0.15 2 -0.57 20 0.5 3 0.31 4 -0.23 5 -0.42 6 0.05 7 0.18 8 -0.3 9 0.32 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 3 1 2 11 anion 5 3 4 5 6 8 rings 11 0 0 0 0 0 0 0 1 1