3440 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 17 16 8 8 8 8 8 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 2 2 2 2 3 3 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 17 19 19 20 20 21 16 4 5 9 11 17 21 18 32 18 10 14 25 28 29 12 15 13 16 13 18 22 17 23 24 16 26 19 20 27 21 30 31 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 2 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 -2.5979 -4.3876 4.246 -4.8763 -4.8239 -0.7623 1.1084 1.5602 -4.6831 0.149 -2.6358 -0.6166 -2.0089 2.3845 -0.4779 -1.8704 3.8493 0.0082 4.8556 6.0013 5.5782 -2.6085 2.185 2.1901 1.9964 0.0907 4.7981 -5.0741 -5.0364 7.0094 6.0744 -0.3349 2.9547 0.2607 0.0886 -0.9877 1.5312 -3.3535 -2.6916 0.0029 0.2647 0.0623 0.2221 -1.1037 -1.0238 1.1702 1.3084 1.3883 0.8225 -2.4205 1.1107 0.5011 -0.1077 -1.9298 1.7744 1.792 -0.9114 2.2342 1.6821 -0.5885 1.1329 0.5049 -0.6886 -4.2366 0.0275 0.007 -0.9667 0.5703 0.5643 0.6945 -0.4139 0.091 -1.6747 0.0712 0.0318 0.0626 0.0429 0.1004 0.0602 0.0405 0.0858 0.0736 0.9398 0.3752 -0.7833 0.011 0.9942 -0.7826 0.1184 0.0676 1.8549 -2.0926 -2.0952 0.764 -1.547 0.698 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000D7000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.6593 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.897 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17834115629789003915 11578080 2 17097482091037111727 12236239 1 17531245076208878784 12390115 104 18199763452648907873 12592029 89 18335422340087700330 12916748 109 18411421717686728424 13052359 8 18261672696191270979 13140716 1 18121503719581498065 13533116 47 17988925527592925406 13544592 145 18272098180226342630 13583140 156 16877947160836591480 13862211 1 18338232768964628299 15042514 8 18263931118870803083 15099037 51 18410293640104703708 15196674 1 18339081484477327226 19784866 170 18335988580165346625 200 152 16702303464123313052 20510252 161 18343866597636316480 20645477 56 18340485664290522704 20645477 70 16917078724804989356 21279426 13 18269561541991367782 21521239 73 17917983979815249494 21859007 373 17896854648233574148 22182313 1 18267328528080499839 22224240 67 18411705404961688283 23366157 5 17825955814443141154 23402539 116 18342734143624905429 23536379 177 16056885723170790200 23559900 14 18271245040823832856 25147074 1 18127683826050665305 266924 87 18265606585734246581 283562 15 18412824660264460601 2916195 48 18060129964467914584 3004659 81 18335989675988590598 34934 24 18341891832615254797 351380 180 18202562895495098748 3759504 43 17967533510028466539 38695281 34 17988926643572428983 474229 33 18410011052620674067 5104073 3 18266182738052691219 5385378 56 18266747891356178371 5486654 2 18409732876384464671 57003041 33 18335412461678691557 58051976 378 18411418392965095693 59755656 215 18411703140669917246 6138700 20 18268717113204462582 9709674 26 18272376412471356158 9981440 41 18261395507760363619 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 398.58 12.09 2.68 0.87 10.33 1.44 0.17 -4.13 0.61 -1.71 -0.37 -0.06 -0.01 0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 836.133 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 226.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 19 7 18 4 21 14 20 15 9 17 10 13 5 6 16 3 8 12 2 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.18 10 0.1 11 -0.01 12 0.09 13 -0.15 14 0.55 15 -0.15 16 0.18 17 -0.04 18 0.63 19 -0.15 2 1.45 20 -0.15 21 -0.01 22 0.15 25 0.4 26 0.15 27 0.15 28 0.42 29 0.42 3 -0.28 30 0.15 31 0.15 32 0.5 4 -0.65 5 -0.65 6 -0.65 7 -0.57 8 -0.87 9 -0.98 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 1 9 donor 3 6 7 18 anion 5 3 17 19 20 21 rings 6 10 11 12 13 15 16 rings 21 0 0 0 0 0 0 0 1 2