5281697 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 8 8 8 8 8 8 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 2 2 3 3 4 4 5 6 6 7 7 7 8 9 9 10 11 12 12 13 14 14 15 17 17 18 18 19 19 20 20 8 9 11 28 15 29 16 30 10 21 31 8 10 11 14 12 13 13 15 17 18 22 16 23 16 19 24 20 25 21 26 21 27 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 2 1 2 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 0.1882 -3.8266 -5.3196 -4.0859 -1.4296 6.5107 -1.7936 -1.1748 0.9826 -0.9542 -3.1869 2.4322 0.5062 -1.9481 -3.9579 -3.34 3.3184 2.9235 4.6878 4.2928 5.1749 1.1289 -1.4688 2.9769 2.2599 5.3644 4.6668 -3.1879 -5.5701 -5.0263 6.9706 0.7621 -1.9395 0.34 2.8094 -2.97 0.6998 -0.6397 0.6067 -0.3714 -1.845 -0.7381 -0.0909 -1.6245 1.7653 0.4225 1.6714 -1.0173 1.1025 -0.752 1.3679 0.4406 -2.508 2.7392 -1.9474 1.8392 -1.4801 2.298 -2.6664 -0.5983 2.56 -0.0477 -0.0455 0.1153 -0.0368 -0.1908 0.1849 -0.0428 0.0385 -0.0396 0.0376 0.1175 0.0398 0.0173 0.1102 -0.1173 -0.0376 -0.116 -0.5378 0.5519 -0.5577 0.5318 -0.0229 0.1875 -0.1784 -0.9843 0.998 -0.9972 0.9513 0.1684 0.0228 -0.1778 -0.462 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005097A100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.223 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.711 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18339625825081195930 10411042 1 17833271204996093459 10493431 412 18339369548524999705 10498660 4 18336542707697077949 10608611 8 18342173410280654128 10646746 165 18410573976930762244 11315181 36 17967813890389513380 11578080 2 13756702948478097673 11595378 159 17530951459133022432 12107183 9 17901657173352244522 12173636 292 18409726240512267175 12236239 1 17458623445659141570 12390115 104 18270976634926273329 12403259 415 18201996655522882608 12596602 18 16660369224522060160 12916748 109 18408890624269960579 13140716 1 17974859676664193147 13402501 40 18342737420969964016 13544592 145 18270128920288381310 14790565 3 17908994201191005865 15042514 8 18191873533892405547 15196674 1 18410856529976081566 15375358 24 18343866615200910982 18186145 218 18201727214817350440 200 152 16845855685150138058 20510252 161 18342459248711938305 20645477 56 18410293622761219728 20645477 70 17203057288073627646 21033648 29 18342165666017276744 21065198 57 18411699928693820962 21236236 1 18341332275253441647 21267235 1 18336835306807786307 21279426 13 18269558226339808350 21421861 104 17750502985271953402 22122407 14 15430327897065223269 221357 26 18131628967532776153 23175994 123 17275108344395955280 23227448 37 18341048618053264060 23402539 116 18412538846827169727 23402655 69 18131068208529289652 23557571 272 18342746251538334052 23559900 14 18271526391151403446 3004659 81 18335707088557568278 335352 9 18410856568245613789 350125 39 18409452522194264837 351380 180 18342174479584923540 3545911 37 18341896294727416792 4028521 119 18341892969874116496 4073 2 18114749334839713034 4214541 1 18411419514305071984 495365 180 17346303926350983370 5104073 3 18335985259569948114 633830 44 18200025115004324501 69090 78 18343580754709273606 77779 3 18411982455700122788 9709674 26 18342463659786276182 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 396.95 11.7 2.35 0.66 9.05 0.35 0 -3.96 0.51 -2.32 -0.07 0.24 -0.01 0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 891.042 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 208.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.16 10 0.47 11 0.08 12 0.03 13 -0.14 14 -0.15 15 0.08 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 0.08 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.53 30 0.45 31 0.45 4 -0.53 5 -0.57 6 -0.53 7 0.09 8 0.08 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 acceptor 1 6 donor 6 1 7 8 9 10 13 rings 6 12 17 18 19 20 21 rings 6 7 8 11 14 15 16 rings 21 0 0 0 0 0 0 0 1 95