6882260 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 16 8 7 7 7 7 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 2 2 3 3 3 4 5 5 6 7 7 7 8 8 9 9 10 10 11 12 13 15 16 16 16 17 17 18 18 18 19 19 14 16 10 18 4 14 15 13 6 14 15 8 9 13 11 20 12 21 11 12 22 23 24 25 17 26 27 19 28 29 30 31 32 33 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 4 -1 3 13 7 24 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 32 33 -3.021 5.8283 -1.5627 -0.3371 -3.688 -3.0459 2.0471 3.1461 2.2187 4.5887 4.4169 3.4896 0.7221 -2.7664 -1.7571 -4.83 -5.2725 5.9326 -6.1095 3.0286 1.3809 5.2692 3.5519 0.6596 -0.9873 -5.2838 -5.1458 -4.9126 5.3722 5.6471 6.9875 -6.4048 -6.5117 -1.0255 -1.0539 1.2378 0.6144 1.5999 2.8058 0.6558 1.3696 -0.6324 -0.493 0.7951 -1.2069 1.2546 0.6645 2.5598 -1.0995 -2.512 -2.3741 -3.16 2.3742 -1.2116 1.3558 -2.2106 2.2791 3.2991 -0.671 -0.4973 -3.031 -3.0961 -2.4062 -2.6622 -4.1815 -2.6891 -0.1792 -0.0618 0.2141 0.2329 0.0928 0.2916 -0.1466 -0.6243 0.3601 -0.0887 -0.5955 0.389 -0.1769 0.0493 0.3622 -0.3296 -0.5386 0.4695 0.2798 -1.0223 0.7392 -0.9694 0.7955 -0.5846 0.5335 0.5708 -1.1882 -1.424 -0.1341 1.5264 0.4145 0.0665 1.1698 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006903D400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.7243 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 38.022 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18408609188539208660 10616163 171 18341050722592792935 11045515 52 18113614608385200373 11796584 16 18198341750249709866 11809386 21 18335134259298346323 12166972 35 17822292439536640167 12553582 1 18199456848314056711 12760667 363 18342172298264173055 12916754 54 18335137596219072332 13167823 11 18409729539152736084 13533116 47 18336265763947255172 13955234 65 17695627742566646745 14211702 104 18341898454869776342 14251751 18 18272366469010077762 14251764 30 18193557990138386067 14347332 77 18409165506683147807 14576447 43 18334294292649424566 14866123 147 18412269428931408987 15042514 8 18413110550815619953 15196674 1 18410011035213867100 15250474 111 18261946332768290234 15352361 1 18339079406066733263 17492 89 18410572907125222358 17834072 33 18335424547801103820 19784866 140 18261668281481530635 20028762 73 18409725137192046914 21054139 6 18259702290155969866 21267235 1 18411143558060864326 21426921 1 18412263896412534313 22950370 63 18267870656733375515 23402539 116 18409445847572312029 23522609 53 18122942868913662745 23559900 14 18340756118202193585 23622692 118 18409728469310195012 3004659 81 18113892805921555175 314194 84 18124880316244789703 329604 57 18337112366352174047 3421961 26 18053945340837610329 351380 3 18341894160166016431 4214541 1 18338517430617454324 439807 62 18334294310204405255 465052 167 18199755906660127903 5104073 3 18131632291921736520 559249 180 18336824174093896727 59682541 52 15141776506631520571 7495541 125 17846776334420277312 76465 3 18411981390368898297 77188 2 18268147750975969145 7970288 3 18268144439171257127 9709674 26 18336557040145142170 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 369.07 15.17 3.27 0.72 0.01 0.33 0.03 14.66 0.46 -3.97 -0.37 0.08 0.04 -1.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 758.094 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 215 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 34 25 16 3 33 10 32 28 27 8 26 9 36 29 5 30 23 2 24 17 21 7 15 31 20 18 35 13 11 6 22 4 12 19 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.29 10 0.08 11 -0.15 12 -0.15 13 0.3 14 0.24 15 0.04 16 0.37 17 -0.29 18 0.28 19 -0.3 2 -0.36 20 0.15 21 0.15 22 0.15 23 0.15 24 0.06 25 0.15 28 0.15 3 0.51 32 0.15 33 0.15 4 -0.65 5 -0.34 6 -0.34 7 0.09 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 19 hydrophobe 1 2 acceptor 1 4 acceptor 3 3 5 14 cation 3 3 6 15 cation 5 3 5 6 14 15 rings 6 7 8 9 10 11 12 rings 19 0 0 0 1 1 0 0 1 1