493537 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 8 8 7 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 1 2 3 3 3 4 4 4 5 5 5 6 7 8 8 8 9 9 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 19 20 20 20 9 12 10 6 10 26 6 7 8 7 9 10 11 21 13 22 23 24 25 27 28 29 14 30 31 32 33 34 15 16 18 35 19 36 18 19 20 37 38 39 40 41 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 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 0.6227 -1.6839 -3.4253 -3.6487 -1.7581 -4.1111 -2.4399 -4.2539 -0.5144 -2.2693 -5.344 1.8302 -3.6996 2.9918 3.5924 3.4574 5.1446 4.6721 4.5373 6.2997 -2.0826 -4.0858 -5.3439 -0.5416 -0.4424 -3.8027 -5.8212 -5.0957 -6.0818 1.8213 1.9196 -4.1634 -2.6171 -3.9002 3.2313 2.9905 5.1378 4.8973 7.2384 6.2309 6.328 -0.5748 -2.6855 -1.2378 0.7881 -0.6959 -0.0633 0.4375 2.1076 -1.0771 -1.6341 0.1198 -0.9167 3.2412 -0.3578 -1.1222 0.92 0.6788 -0.602 1.4399 1.2343 1.1354 2.3193 2.0769 -0.6568 -2.166 -1.855 1.0917 0.0434 -0.6541 -0.5117 -2.0074 4.1888 3.3448 3.0866 -2.1204 1.522 -1.2052 2.4385 0.9796 2.3243 0.8366 -0.7728 0.5802 0.977 -0.2121 -0.7161 0.7266 -0.9419 -0.5959 -1.4529 0.3299 1.5628 -1.4432 0.2432 -0.6754 0.3188 -0.9654 0.7471 1.0324 -0.2518 1.5094 -1.6943 -1.6596 -0.4853 -2.4666 -1.561 1.6911 1.4154 2.6272 1.3252 -2.463 -1.5224 -0.0499 0.1124 1.3088 0.5502 -1.7402 1.8072 -0.4843 1.0075 1.5927 2.5296 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000787E100000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 44.0337 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18260554385607463910 10498660 4 16056883558992810178 11370993 144 18261949653141642814 11543360 7 11383830476482826086 11552529 35 17971188364352796978 11796584 16 8214153962299928980 12107183 9 17972870363729226474 12363563 72 13334733531516743894 12403259 118 18338512040712806764 12403259 415 18200887166443108087 12596602 18 17168148974364375241 12633257 1 18187648063055371086 12670546 177 11240005550849624046 12760667 363 12107785198961747637 12892183 10 18259989240799062943 12925494 130 17972318404855714521 12969540 114 16702300139681372196 13103583 49 17676198070712299088 13914758 101 15719386227770061439 1420 369 14418129625933006346 14251751 18 9295288309906390924 14251764 38 17842561738515231136 14341114 176 18333449833755173574 14341114 328 17967816085128377388 15188451 53 16877662409232227315 15880784 105 15791735238547689836 16994733 274 17488744455481802849 1813 80 15068345592426685982 19377110 9 17095813230070811124 193927 3 13045941266415933262 20871999 31 11959719452917485245 21033648 29 18341902852720595381 21054139 6 10519983773580568380 21065199 12 18334298651746201254 21307412 95 8286195029673286081 21315763 191 11242251792785679108 21401589 2 18271812264032278697 21713013 43 9151172056335526574 22393880 68 10519990361627350876 23379529 103 8574131878452603176 23503953 91 18040713693006697302 23559900 14 18193011334736803710 25122255 55 12396570807121699440 2838139 119 17132113494223006168 3004659 81 9439405722664211196 314194 84 13912327884829828420 341906 21 18410863144014799172 351380 3 13912319088568001240 3737641 26 16227433090060233170 4259306 186 11458424647813764289 5104073 3 18187927218480749474 57724786 102 17561095669930379994 5924683 9 18263922305629813311 7970288 3 13984658161783000016 90127 26 18343588425868900662 90316 7 17095812035985533253 960060 61 11815903353458167172 9981440 41 18189338975101272219 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 394.87 14.25 2.38 1.43 9.97 1.03 0.08 7.07 6.51 -2.39 0.16 0.21 -0.13 0.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 824.616 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 225.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 27 26 23 31 7 25 28 22 30 1 8 17 21 4 20 5 24 10 18 32 29 3 12 16 6 19 11 14 9 13 15 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 25 1 -0.56 10 0.62 11 0.14 12 0.42 14 -0.14 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 0.14 21 0.15 26 0.37 3 -0.54 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.14 5 -0.12 6 -0.03 7 -0.15 8 0.14 9 0.42 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 6 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 3 donor 6 14 15 16 17 18 19 rings 6 3 4 5 6 7 10 rings 20 0 0 0 0 0 0 0 1 2