213012 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 2 3 3 4 5 5 6 6 6 7 7 8 9 10 10 8 11 12 16 12 9 11 7 14 15 8 10 9 12 11 13 1 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1.2108 -2.4613 2.4284 2.8424 -0.1677 -1.8196 -1.2438 0.1347 0.6182 -2.085 -1.5023 2.0452 -3.1646 -1.2221 -2.8251 3.3899 2.3968 -2.5557 -1.3196 -0.153 -1.3493 2.5154 1.2271 1.0465 -0.2503 0.1211 -1.1344 -0.5446 0.2373 3.3306 2.6235 -1.5134 -0.0944 0.1331 -0.9963 0.9101 0.0845 -0.115 -0.0477 -0.0321 0.0342 0.0027 0.0672 0.0538 -0.0084 -0.1508 -0.1238 -0.9756 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003401400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 42.5545 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.582 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 11493667762238849708 12524768 44 18267027347782551551 12716758 59 18195810669676048654 161256 15 18195256743348566157 16945 1 18409450258724926595 193761 8 18338237179827644893 19973954 147 18411419535505582400 20645476 183 17753635458600784046 20645477 70 17906448084881060911 20871998 184 18272649073347058743 20871998 22 18268439103480427943 21040471 1 18120937191904481604 21501502 16 18265335182223463337 22802520 49 17985275066666886518 2334 1 18121218950734162179 23552423 10 18116432733309993221 23559900 14 18054794975869683830 241688 4 18336828709811437785 2748010 2 18265892652035790471 528862 383 17760361493260616474 81228 2 18410011022698340979 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 228.99 3.67 2.76 0.72 0.67 1.33 0.01 -1.98 -0.26 0.07 0.24 -0.24 -0.18 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 465.61 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 134.6 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 16 1 -0.18 10 -0.15 11 0.49 12 0.63 13 0.15 14 0.4 15 0.4 16 0.5 2 -0.18 3 -0.65 4 -0.57 5 -0.62 6 -0.9 7 0.1 8 0.18 9 0.4 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 3 3 4 12 anion 6 5 7 8 9 10 11 rings 12 0 0 0 0 0 0 0 1 2