2777760 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 16 7 7 7 7 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 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 11 12 12 13 13 14 14 15 15 16 16 17 5 10 6 7 10 8 9 26 10 11 11 8 18 19 9 20 21 22 23 24 25 12 13 14 15 27 16 28 17 29 17 30 31 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 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 28 29 30 31 -0.7326 -2.4055 -5.053 0.0047 0.9227 -2.6257 -3.4646 -4.0249 -4.8343 -1.0858 1.0934 2.4193 2.617 3.499 3.9017 4.7836 4.985 -2.4982 -1.8929 -3.3577 -3.4322 -4.0947 -4.2063 -5.6143 -4.9302 -5.9703 1.7938 3.3783 4.0591 5.6272 5.9852 -2.2071 -0.0768 0.9305 0.194 -1.9638 1.3628 -0.9564 1.7583 -0.4774 -0.5396 -0.6543 -0.0984 1.2613 -0.9231 1.7991 -0.3852 0.9759 1.6095 1.9491 -1.9907 -0.9664 1.6747 2.8086 -1.0801 -0.6286 1.2165 1.9269 -1.9863 2.8587 -1.0256 1.3947 0.3304 0.0503 -0.3027 -0.0039 0.2871 -0.1442 -0.4561 0.3262 0.0241 0.104 0.1059 0.0249 0.2536 -0.2822 0.1751 -0.3607 -0.132 -1.2059 0.4236 -0.1146 -1.5531 1.4181 0.073 -0.4539 1.1068 0.0386 0.501 -0.4743 0.3546 -0.6016 -0.1931 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002A62A000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 35.6348 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.744 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18335414634716151205 10608611 8 18268147737789691968 11471102 20 18341896299191020254 12107183 9 17690843358829125977 122479 349 18334860558207049554 12346645 44 18408602539718558395 12403259 415 18260824882389232053 12596602 18 14779556694216517956 12644460 14 17967810484180008370 12916748 109 18410016545662182699 13081056 2 18411138038974998460 13533116 47 17240754035151343955 14123255 52 18409728452225479251 14251764 18 18260260863911684706 14252887 29 11674873364839695160 14528608 73 18411695495939373109 15196674 1 18411136935126224808 17834072 33 18272649064809546863 17959699 21 18413108368196708720 18186145 218 18408878521289529844 200 152 17561365084311745891 20300324 65 18201998850509256541 20645477 56 18336265738330477560 20645477 70 17775295928542844718 21267235 1 18411990160502355599 212847 35 18334014991237531988 21524375 3 18408323280602269466 21652331 79 18408602552440163845 221357 26 18202281394326714585 22854114 59 18186238424565914109 23402539 116 18342451560425059783 23402655 69 18273214201138685572 23558518 356 17610058241386080938 23559900 14 18343584032444488554 25 1 18410853235662351474 2916195 48 18272362118424666704 335352 9 18409730643518793030 351380 180 18412543223567610076 3545911 37 18410858771558561517 4028521 119 18409443683172311517 4047638 21 18409450297812207426 4214541 1 18412826888887938445 474 4 18113339734060456005 474229 33 18409167753346896867 495365 180 17489016159101387906 4990 188 18131637768189414390 5104073 3 18408323271975139675 5281201 14 18202290169229334524 542803 24 17603588529794146661 59755656 520 17894909646133087458 633830 44 18411976949103819247 69090 78 18341893030193809702 7495541 125 16845003632152574507 77779 3 18413389830230176805 9709674 26 18342183288516011758 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 333.78 11.31 2.02 0.66 1.27 0.17 0 -4.32 -1.04 0.27 0.21 0 0.03 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 702.197 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 189.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 5 7 6 2 4 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 0.18 10 0.46 11 0.46 12 0.05 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.82 26 0.36 27 0.15 28 0.15 29 0.15 3 -0.9 30 0.15 31 0.15 4 -0.57 5 -0.51 6 0.37 7 0.37 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 cation 1 3 donor 3 2 4 10 cation 3 4 5 11 cation 5 1 4 5 10 11 rings 6 12 13 14 15 16 17 rings 6 2 3 6 7 8 9 rings 17 0 0 0 0 0 0 0 1 1