54676162 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 16 9 9 9 8 8 7 7 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 2 3 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 17 17 19 21 22 23 24 18 21 20 20 20 22 37 23 15 18 19 23 35 10 15 16 11 25 26 12 27 28 13 29 30 14 31 32 15 33 34 17 20 18 19 21 22 24 24 36 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 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 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 1.3741 0.7573 -1.1916 -0.9973 4.4239 4.4255 -1.2346 2.3987 -2.0896 -3.2512 -4.2092 -5.1801 -4.5248 -3.6229 -2.2518 -0.7875 0.2997 -0.0068 1.7096 -0.561 2.4155 3.8272 3.7804 4.4964 -3.7858 -2.953 -4.8122 -3.6533 -5.886 -5.779 -3.9745 -5.331 -3.5052 -4.09 1.9726 5.5768 5.3842 2.6254 -2.4147 -2.7038 -2.7481 2.5692 -2.1944 2.1674 -1.1102 -0.1114 -1.0662 -0.942 0.2327 1.6126 1.8914 1.2755 -0.6161 0.2755 1.628 0.0941 -2.0976 1.2795 1.3326 -1.1496 0.1704 -0.8869 -2.1133 -1.858 -0.886 0.1711 0.1307 1.7469 2.3572 2.9793 1.561 -2.0101 0.1405 2.4368 -0.0821 -0.042 0.8777 -1.282 0.1788 0.2527 -0.3013 0.0627 -0.3359 -0.4157 0.7691 0.6603 0.6909 -0.5104 -0.3763 -0.2181 -0.1388 -0.186 -0.0148 -0.1671 0.0276 0.1473 0.1814 0.222 -1.3579 -0.4751 0.816 1.7132 1.498 -0.2534 1.6303 0.69 -0.6007 -1.4458 0.0293 0.3144 0.2626 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03424AC200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.5883 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.751 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17258496643973160135 10493431 412 18340205296882656848 10616163 171 18194683893917442838 10967382 1 18410289250753628740 1100329 8 18338511941854614802 11578080 2 17201346623462310418 12236239 1 18060699499080486237 12553582 1 18337944701413688908 12592029 89 18336549300503194923 12715332 25 18272645727588445702 12788726 201 17632309951340345504 13140716 1 18338519629735564617 13583140 156 16878764063621565204 14178342 30 17980181308694796664 14341114 176 18335428963038027273 14790565 3 18411426111011354953 15196674 1 18410292505959037397 15209289 33 18408885135723743003 15256400 18 18410576167158666713 15442244 35 18411134766204423300 15536298 74 18413106156436153228 16945 1 18194113238386783428 1813 80 17095242531495552772 19591789 44 18409728430650208087 20028762 73 18201715167951868855 20261772 1 18412546530776733163 20510252 161 18342739624056201945 20739085 24 18263662683193490585 21197605 99 18339652247646718923 21267235 1 18409736136428185558 21279426 13 18265615377215296733 23184049 59 18410295817500051005 2334 1 18410569574273078164 23402539 116 18271799133689214941 23558518 356 17827636169195294536 23559900 14 18342734088539143658 2748010 2 18337946788282407325 335352 9 18338795589910613228 34934 24 18339358694878541060 350125 39 18410014291342747228 3680242 22 18263925432386539258 5104073 3 18409445882026918664 6138700 20 18194403286635571262 633830 44 18202003175167147989 69090 78 18411133662360898435 9709674 26 18411419544480788446 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 454.24 9.41 3.13 0.78 0.13 0.59 -0.01 -1.55 2.06 -0.85 -0.16 0.45 0.13 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1007.21 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 244.3 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 0.14 14 0.14 15 0.17 16 -0.14 18 0.3 19 0.06 2 -0.34 20 1.16 21 -0.01 22 0.12 23 0.62 24 -0.14 3 -0.34 35 0.37 36 0.15 37 0.45 4 -0.34 5 -0.53 6 -0.57 7 -0.57 8 -0.49 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 5 1 17 18 19 21 rings 6 7 9 15 16 17 18 rings 6 8 19 21 22 23 24 rings 7 9 10 11 12 13 14 15 rings 24 0 0 0 0 0 0 0 1 44