69838522 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 7 7 6 6 6 6 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 6 7 8 8 9 9 9 10 11 11 12 12 13 13 14 15 24 15 5 9 10 5 7 7 8 11 12 10 16 15 17 18 19 13 20 14 21 14 22 23 1 1 2 1 1 1 2 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 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 21 22 23 24 -4.7384 -2.7689 -1.3707 0.3469 -0.6815 1.5562 1.4688 0.4749 -2.8136 -0.7916 2.7185 2.5378 3.7717 3.6814 -3.3916 0.7342 -3.281 -3.0471 -1.5111 2.8163 2.4841 4.6651 4.5045 -5.1452 0.2365 -0.1066 -0.0484 1.2059 1.054 -0.7668 0.6294 -1.6841 0.1345 -1.3089 -1.3032 1.4531 -0.4702 0.9055 0.0692 -2.7356 -0.6381 1.1138 -2.0718 -2.3749 2.5271 -0.8969 1.5511 0.1988 0.5478 1.6352 -0.7257 -0.9798 -0.2816 -0.1519 -0.3487 -0.5605 -0.7875 -0.8022 0.4211 0.0268 0.8024 0.6061 0.5985 -0.6526 -1.4084 -1.2214 -1.0858 0.5798 -0.1338 1.2491 0.8981 1.4397 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0429A6BA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.3715 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.44 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18409164407007710452 10465860 228 17774453663279466611 10498660 4 14548470050963945363 11132069 177 18341313566391451734 11471102 22 18333734597991134794 12251169 10 18410290319868130514 12382932 28 18341613758329314098 12390115 104 17836932570474526944 12491281 212 17846217803777141674 13296908 3 17748819700755367932 14252887 29 18260554389606785506 14350558 41 15791731871482909290 14445660 50 18271801375920528030 14943859 89 15913326900900440166 15309172 13 18413102857632309654 15653759 3 17458341922915518861 15775835 57 18060136561162666753 16945 1 18411127031400970038 17844478 74 17822283566054877148 18186145 218 17988923370806959204 20279233 1 17748825211551816939 20361792 2 12540694859698784739 20645477 70 18263625304108567999 22854114 59 18412545409800746939 231179 274 13470402262619800906 23184049 59 18410854356347973078 23402539 116 16128363883344927285 23557571 272 13912592875595469884 23559900 14 16878499021617003586 2748010 2 17907564844933077662 276578 36 18202568384299499918 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 282.01 7.11 1.49 1.06 3.85 0.24 0.19 -1.11 2.82 -0.94 -0.22 0.52 -0.01 -0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 603.037 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 154.5 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 5 11 6 2 12 3 7 8 4 10 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.65 10 -0.05 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.66 16 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.5 3 -0.43 4 -0.18 5 -0.04 6 0.03 7 0.18 8 -0.18 9 0.43 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 3 1 2 15 anion 6 6 7 11 12 13 14 rings 7 3 4 5 6 7 8 10 rings 15 0 0 0 0 0 0 0 1 1