46948162 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 8 7 7 7 6 6 6 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 2 3 4 4 4 5 5 5 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 16 18 19 19 20 20 21 21 21 22 22 23 23 24 24 25 26 27 27 27 9 13 17 26 6 16 21 17 19 34 18 8 9 12 11 13 10 14 17 16 18 15 28 29 15 30 31 32 33 20 23 22 35 36 37 38 24 26 25 39 25 40 41 27 42 43 44 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 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 32 33 34 35 36 37 38 39 40 41 42 43 44 0.586 -1.7495 -6.6404 6.2497 -1.8299 5.9705 2.4161 2.8123 1.0392 0.2536 4.159 3.0679 1.667 0.9224 2.3042 5.1983 -1.1801 4.6921 -3.2099 -3.6643 7.5699 -5.0233 -4.1145 -5.928 -5.4736 -5.4978 -4.5967 4.1406 1.4581 0.3715 2.7963 5.2813 4.2097 -1.2567 -2.9496 7.7712 8.2905 7.6131 -3.8401 -6.99 -6.1788 -4.0042 -3.9423 -5.2193 0.3225 -3.0744 2.6358 1.4083 -0.8017 2.282 -0.8614 0.4681 -0.8991 -2.0343 0.9874 -2.0355 1.1431 -3.1903 -3.1936 0.6098 -2.0245 2.0201 -0.4995 0.7903 1.3837 1.0875 -1.4921 0.095 -1.1948 2.432 3.6356 -2.073 2.1585 -4.1126 -4.1085 -0.1296 2.5968 -0.0162 1.5508 2.3651 1.1587 0.6142 -2.5119 0.3088 -1.9667 3.8445 3.4566 4.5035 0.5437 0.5163 -0.8746 -0.2796 -0.0626 0.7027 -0.0504 0.2519 0.1443 -0.047 0.1926 -0.4664 0.6057 -0.4605 -0.6671 -0.6223 0.1688 0.9871 0.0413 -0.2336 -0.8625 -0.1314 0.4182 0.2458 0.5206 -0.4178 -0.1633 -0.6252 0.9116 -0.6331 -0.9872 -1.4071 1.7641 -0.3618 -0.5388 -1.2992 -0.0722 -1.6371 0.6469 0.3348 0.8151 -1.0573 0.6941 0.0742 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CC5F4200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.8227 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.776 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 10 15 18202279213247940361 10050765 1 18410575080553903774 10369192 42 18411981317439045988 10411042 1 17687744257054566230 10816530 90 18339078315498695526 10835480 77 18410859906068718365 11497681 19 17823138922405590047 12107183 9 18200047264604643354 12293681 160 17821442448307865250 12403259 415 18340479058667790027 12422481 6 17704077295898875860 12633257 1 15913321377904871831 12769317 202 18187090550240558888 13402501 40 18409449154718261385 13540713 4 18340469145630661083 14790565 3 18195244421678490964 14931854 50 18040720315878611185 15081414 286 18334001813623915721 15183329 4 16226044496414842428 15196674 1 18410856603169951643 15927050 60 18337954485592834518 15961568 22 18201719561344476117 18608769 82 18265329522132190515 19053607 189 18337686307196108217 19611394 137 17771613565180064331 20554085 129 17822308864056056690 21033648 144 18334566946080431027 21033648 29 17988633147551604707 21279426 13 18261100894837338198 21756936 100 18336836294486545975 21859007 373 18262529100455111424 22393880 68 17604439495964959606 23559900 14 18120658200036878075 23569914 152 17102262015864875916 2747138 104 18129643220449495459 2838139 119 18335708195851729830 293599 30 18336263445081893506 335352 9 18262232223994117774 3411729 13 18342741844881354610 4058900 60 18342450465599205266 4073 2 18202558488832409715 5104073 3 18200871885493028587 5265222 85 18122335788740285828 552612 73 18271526511109463726 7288768 16 18131071537134517843 7808743 9 18412549773540397331 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 523.1 17.66 3.97 0.82 2.07 0.43 0 -16.95 2.14 -1.48 0.41 0.33 -0.14 1.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1164.438 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 281.6 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 44 10 39 26 43 19 8 15 13 28 25 38 24 54 62 5 50 40 42 27 61 21 51 23 55 57 46 6 12 17 29 18 49 59 45 48 22 31 58 52 7 35 3 53 34 14 56 47 9 41 37 36 16 4 30 60 11 32 33 20 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 35 1 -0.28 10 0.09 12 -0.15 13 -0.01 14 -0.15 15 -0.15 16 -0.3 17 0.54 18 0.14 19 0.12 2 -0.57 20 -0.15 21 0.26 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 0.42 27 0.06 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 39 0.15 4 0.31 40 0.15 41 0.15 5 -0.55 6 -0.71 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 5 1 7 8 9 13 rings 5 4 6 11 16 18 rings 6 19 20 22 23 24 25 rings 6 7 9 10 12 14 15 rings 27 0 0 0 0 0 0 0 1 4