660939 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 9 9 9 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 6 7 7 8 9 10 10 11 12 13 13 14 14 15 18 18 18 20 20 20 11 12 17 17 17 10 12 15 16 19 20 16 19 11 14 16 13 17 19 15 21 18 22 23 24 25 26 27 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 12 1 5 13 17 19 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 25 26 27 0.1626 -3.8562 -2.1048 -2.1723 0.3472 4.0853 -3.0839 3.083 -3.1286 1.6204 1.6943 -0.5699 -1.889 2.7727 3.9691 2.9843 -2.5 5.2739 -2.7631 -3.9248 2.6632 5.1416 5.8891 5.8191 -4.8859 -4.102 -3.4289 -1.5402 1.5764 2.4569 2.2378 1.0954 -0.649 -1.4314 -2.6843 -1.405 0.551 -0.7705 0.0507 0.2593 1.3779 0.7698 -1.4685 1.6225 1.4835 -0.9422 -2.5901 2.451 2.5661 1.2957 1.1305 -2.3632 -2.8746 -3.4205 -0.2225 -0.0863 -1.0283 1.1346 0.0285 0.0119 0.9486 -0.2162 -1.3514 0.0271 -0.0925 -0.1034 -0.135 0.1492 0.1396 -0.1071 -0.0309 0.258 -0.2799 0.9561 0.2451 0.354 -0.6275 1.1391 0.485 1.9966 0.4443 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000A15CB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 46.5924 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.449 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18270112560304198650 10608611 8 18410571760696170876 10616163 171 18412545426780500470 10670039 82 18188784950217207508 11405975 8 18339643317950391434 121448 382 17022896891207130195 12553582 1 18198336458359748143 13140716 1 18267589013709608634 13296908 3 18272933787061270478 14223421 5 18410012160500573394 14289901 80 18272363183423445058 14787075 74 17681837636990893507 15196674 1 18411698781911107670 15219456 202 18411702067197183198 15420108 30 14244195265794959224 15442244 35 18125158238982586842 15536298 74 18343300332495143254 16945 1 18268707397196764806 17492 89 18411419483993206062 18186145 218 18270122301643304204 19591789 44 16316979936239072069 200 152 18200583804597880559 20510252 161 18412266159480088819 20645477 70 18131065983509604886 21267235 1 18339369651482784886 21501502 16 18412540977357632678 21618674 54 18410290298609519918 221490 88 18411706448422943526 2334 1 18411980256450007478 23366157 5 18114182983013749422 23402539 116 18264201581535263023 23557571 272 18342185487227504781 23558518 356 18187373120439405947 23559900 14 18197211456771074306 26918003 58 18115022034496624155 2748010 2 18341330007209756430 335352 9 18051974710546209558 350125 39 18266744769321525448 3545911 37 18410857633545533668 4214541 1 18410855430374750496 474229 33 18265894847064901970 5104073 3 18411415099342274306 58051976 100 18411141290307348886 58051976 378 18340204210683004214 69090 78 18267299842415266973 8809292 202 18264492793150053667 9709674 26 18411700950263437590 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 364.27 8.88 2.75 0.85 4.44 0.17 0.01 0.19 -0.98 -1.43 -0.13 -0.69 0.06 0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 772.014 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 206.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.2 10 0.08 11 0.12 12 0.18 13 -0.12 14 -0.15 15 -0.06 16 0.71 17 1.16 18 0.14 19 0.71 2 -0.34 20 0.28 21 0.15 3 -0.34 4 -0.34 5 -0.15 6 -0.23 7 -0.43 8 -0.57 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 5 acceptor 1 8 acceptor 1 9 acceptor 5 1 5 10 11 12 rings 6 6 10 11 14 15 16 rings 20 0 0 0 1 1 0 0 1 1