6604789 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 18 19 19 20 20 21 21 21 22 22 23 13 14 10 11 12 7 13 36 17 18 21 7 8 9 24 10 25 11 26 27 12 28 29 30 31 32 33 34 35 14 15 16 18 17 19 20 37 22 38 23 39 40 41 42 23 43 44 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 7 4 10 6 25 2 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 -0.8601 0.9886 -4.8322 -1.5687 2.4525 -3.2368 -2.9658 -4.7075 -3.0904 -3.85 -5.6054 -4.0917 -0.6722 0.7206 1.6574 2.9836 3.4697 1.3433 3.8348 4.7695 2.5276 5.1376 5.5956 -2.5689 -3.2471 -4.8624 -4.975 -3.2786 -2.0676 -4.3863 -3.2521 -6.3904 -6.1331 -3.565 -4.7996 -1.2237 0.438 3.4999 5.1323 3.3223 1.5733 2.7447 5.7986 6.6112 -1.5396 -2.622 0.0092 -0.9496 1.6601 0.7404 -0.7168 0.8118 1.6589 -1.0638 0.2937 1.2292 -1.3341 -1.4922 -0.3717 -0.3855 0.9134 0.8802 -1.3635 1.2847 3.0659 -1.0065 0.2978 1.0614 -1.3737 0.2094 1.8456 2.7005 1.6134 -2.0016 -1.255 1.0284 -0.613 1.0577 2.0431 -0.7696 1.2943 -2.3862 2.2983 3.2026 3.3958 3.6266 -1.7566 0.5532 -2.0917 0.0261 1.2976 0.0689 -0.5763 -0.6236 -0.1992 -1.0679 0.6027 1.016 0.0685 1.687 -0.9035 -0.3728 -0.3322 0.1383 -0.0257 -0.7655 0.69 0.3362 -0.9111 1.0566 0.8815 -1.4302 -1.0336 -1.9708 -1.3171 0.3163 0.9944 0.8217 1.9166 0.2864 -0.2534 2.634 1.8886 1.0077 -1.1902 0.8358 0.2025 -1.649 -1.3296 0.0016 1.4827 1.1732 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0064C7F500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 46.9844 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.689 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 15698003973140812025 10670039 82 18130242470981270340 10688039 33 17676202438298972612 10906281 52 18262520416415626168 11045977 3 17676489453714377251 11089746 13 17632567284737693312 11370993 144 17603860057858779687 11545043 162 16588024606609959585 11552529 35 17971197172977430090 12107183 9 17760643672685765554 12166972 35 18343580741703065688 12236239 1 18273207608052974639 12403259 118 18412829088380582081 12422481 6 18126270962167506074 12507557 5 18334293163083744097 12516196 113 13045947918829852903 12596602 18 18113899389815997568 12633257 1 18113343011352462211 12670546 177 12247684863477403546 13402501 40 17968645013664064421 13583140 156 17967247590187573475 13914758 101 17168411711226682095 14341114 176 18186525401263803795 14466204 15 18336822009741908448 14739800 52 17700684327849809152 14790565 3 17537727977435299180 14951699 99 17844514708323215416 15081414 286 18410857629872708036 15188451 53 16443634614016241867 15238133 3 18041569039869910060 15463212 79 15984813823060965493 15475509 8 18270419221881684956 15527383 91 17894346687916213948 15788980 27 17748827414500852769 1601671 61 18410013239365520476 1813 80 14779268592189698182 18785283 64 17531533212769647340 19784866 9 18413107238688842850 20261772 1 18411415111926735444 20715895 44 17836370350660368809 20739085 24 18261112946583954076 21033648 29 17023168449331240141 21033650 10 16127557945574608528 21792961 116 17387114413914624510 21857420 4 12876029116989987546 22950370 63 12468359037478702019 23402539 116 16056875823461064194 23559900 14 18263646165297740547 23622692 88 18412542115856230252 2838139 119 17132109148106434440 314173 85 14562527379728158647 33382 64 14996830019562157856 351380 180 18261109673386396657 351380 3 11530482229241207505 3737641 26 15430584040398278560 38570 142 17899722299408005020 392239 28 18263098737593231779 474 4 18410013251485732491 4921388 177 14476956818371634069 5104073 3 18335421321726471922 602551 16 14923945665151020760 6328613 192 18342177830319473072 7970288 3 12973606646539508561 960060 61 9511462186830289347 9981440 41 18272093769137291331 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 446.65 12.91 2.28 1.31 1.73 0.62 0.02 2.54 -4.66 -1.45 0.43 0.89 -0.03 -0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 979.119 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 13 19 27 6 25 24 12 9 15 18 17 28 20 21 14 10 16 26 3 11 7 5 22 2 4 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.57 10 0.27 11 0.27 12 0.27 13 0.63 14 0.66 15 -0.09 17 -0.15 18 -0.3 19 -0.15 2 -0.57 20 -0.15 21 0.26 22 -0.15 23 -0.15 3 -0.81 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.73 43 0.15 44 0.15 5 0.05 7 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 1 5 cation 5 5 15 16 17 18 rings 6 16 17 19 20 22 23 rings 8 3 6 7 8 9 10 11 12 rings 23 1 1 0 0 0 0 0 1 2