107794 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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 10 11 11 12 13 13 10 23 12 24 14 25 15 26 14 8 21 22 8 9 16 17 14 18 10 11 13 12 19 15 15 20 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 8 6 7 14 18 3 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 -0.2633 2.952 -2.288 3.8865 -2.499 -3.7291 -1.321 -2.4127 0.0723 0.5237 0.8739 2.1619 1.8116 -2.3996 2.6308 -1.4836 -1.3858 -2.3256 0.5086 2.1773 -3.8756 -4.4609 0.2274 2.4623 -2.2884 4.0376 2.4409 -2.0165 -0.1841 0.2641 -1.9171 0.3332 0.1511 0.3775 0.1913 1.335 -0.933 -0.9125 1.3554 -0.7169 0.2317 -0.8104 0.918 1.3509 -1.8254 2.2471 -0.5734 0.4382 3.1317 -2.7099 -0.8762 1.1344 -0.0136 0.4366 -2.0204 -0.8489 -0.5629 0.9121 1.3274 0.2726 0.7414 0.1032 0.8587 0.3236 -0.4321 -0.776 -0.3218 1.8338 2.1111 -0.215 1.36 -0.9355 1.3543 0.2104 -0.4909 0.9115 -2.7155 -1.2558 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001A5120000000F Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 31.5267 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.733 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17915150504107166737 12500047 106 16271934757261880685 12932764 1 18273494559176213488 13764800 53 14851875908119099469 13839132 238 15213284305936700815 14128692 85 18130506443464511681 14576447 43 18340203110712700151 14993402 34 18272655623615140705 15775835 57 18333736839964160855 16945 1 18334574668077766184 17844478 74 17022912241741972913 18175812 5 14117796916377408160 18186145 218 18188491384305748932 20361792 2 18271515455447067789 20645476 183 18272377485843986335 22802520 49 16733814268968688975 23114952 82 17168439164167274742 232386 152 17489867167446322403 23402539 116 18411985767515618572 23419403 2 14717535412394375448 23559900 14 16200157565086430972 2748010 2 17757574197573351584 353137 74 17967812704561964288 528886 8 18408327695823096072 63268167 104 18335136509581264128 74978 22 18271518797306085805 77492 1 18130795559425405913 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 274.37 5.46 1.78 1.22 0.05 0.12 -0.29 -1.24 -0.92 0.49 -0.03 -0.77 -0.11 -0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 575.683 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 154.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 15 14 20 9 8 17 11 10 5 18 16 2 1 12 7 13 6 19 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.53 10 0.08 11 -0.15 12 0.08 13 -0.15 14 0.66 15 0.08 19 0.15 2 -0.53 20 0.15 21 0.36 22 0.36 23 0.45 24 0.45 25 0.5 26 0.45 3 -0.65 4 -0.53 5 -0.57 6 -0.99 7 0.14 8 0.33 9 -0.14 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 9 1 1 donor 1 2 donor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 cation 1 6 donor 3 3 5 14 anion 6 9 10 11 12 13 15 rings 15 1 0 1 0 0 0 0 1 25