3519010 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 45 46 47 16 16 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 16 17 18 18 19 20 21 21 22 22 23 23 24 25 26 26 27 27 28 5 6 9 25 25 28 17 19 10 11 14 12 13 16 15 40 12 29 30 13 31 32 33 34 35 36 15 17 19 37 38 39 18 20 21 20 22 23 41 24 42 24 43 44 26 27 45 28 46 47 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 -1.1744 -3.7901 2.4053 1.6179 -0.707 -1.0183 -0.1422 -2.5372 -0.59 -1.1648 -0.1398 -2.5423 -1.5392 0.8455 0.7092 -3.8656 2.2181 3.3551 1.8113 3.1608 4.6442 4.2491 5.7277 5.5306 -2.9473 -3.7356 -5.1049 -5.2762 -1.1853 -0.9237 0.183 0.5638 -3.2698 -2.847 -1.7929 -1.5245 -4.2016 -4.6016 -3.8712 -1.2617 4.8261 4.1195 6.7263 6.3753 -3.376 -5.9227 -6.2029 2.1153 2.1402 -2.5336 2.4908 1.9975 3.3449 -1.8291 -3.3605 0.8166 -1.7256 -3.0902 -2.0484 -3.3839 -0.8987 0.3692 -3.6781 -1.3815 -0.444 1.3429 0.8688 -0.8825 1.7434 -0.0091 1.3014 1.8878 1.5541 1.4976 1.7948 -0.7293 -2.4302 -3.9038 -3.0525 -2.0484 -1.2656 -2.6491 -4.372 -2.9525 -3.701 -4.6739 0.0536 -1.8993 2.7698 -0.3518 1.9796 1.3542 1.2505 1.8251 0.1424 -1.1633 0.6864 -0.9668 1.5101 -0.6106 0.0997 -0.1052 -0.7886 1.1398 -0.6406 0.5573 -1.1845 -0.0448 -0.4554 -0.6269 0.3068 0.1921 -0.5864 -0.2377 0.5207 -0.34 0.4183 -0.0112 0.2888 1.3375 0.9481 -0.3861 1.5937 1.9461 0.0212 -1.4816 1.378 -0.1478 -1.9606 -1.6598 -1.3766 0.1844 -1.0839 -0.9413 0.8585 -0.6726 0.6739 -0.0902 2.3383 1.6125 -0.9415 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0035B22200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.5729 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.866 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 17328300763144060453 10871710 139 18192723455826229614 1100329 8 18410857689417291656 11370993 70 18263925441003061353 11513181 2 18130790010491957119 11578080 2 17845078748607076872 12107183 9 18265044739925251634 12156800 1 18124283199277734707 12236239 1 17987793008287249301 12597179 24 18131357371196968862 12788726 201 18050863405091109038 13052359 8 18410856581431254119 13140716 1 18337956804468316912 138480 1 16969985866491037999 14765038 42 18200890482706870161 14787075 74 18059566936962475617 14790565 3 18411139117107001740 14866123 147 18336260172243357442 15131766 46 15576716987457499126 15219462 58 16415204429623757154 17138139 8 17842238641911918695 17492 54 18263907913805470469 20028762 73 17984410855070744807 20197701 30 18262515888386251961 21133410 90 17345477162531978155 21197605 99 18336559269940135355 21202864 24 18411139121295999617 21236236 1 18411698828533457167 22113638 7 18408045108576975773 23227448 37 18410012130478052461 23419403 2 17130419314324269544 23559900 14 17472975104342905509 25147074 1 18114743832912493660 335352 9 18336828590159177326 338550 245 18187935014068145364 350125 39 18338518659336342483 38695281 34 18266175029283122621 4340502 62 18339929220737904929 469060 322 17095516331618867495 474229 33 18337954493659542329 5104073 3 18337376241581470064 5171179 24 17770773816910284512 5486654 2 18341052925995697493 56633871 153 17900802883257299834 58260988 647 16556801659120563774 59755656 520 18410573959735114620 6287921 2 17624987032453520979 6438718 38 18060415841849238351 7164475 11 18339080514268418726 7471813 234 17981600777710675654 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 545.51 10.65 4.62 1.09 5.1 3.5 -0.09 -4.68 -1.04 -4.93 0.98 -0.76 -0.14 -0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1164.499 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 303.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 17 27 14 31 12 28 9 11 21 32 30 8 13 26 20 22 2 23 6 7 4 19 10 24 18 5 15 29 16 25 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 1.5 10 0.37 11 0.37 12 0.27 13 0.27 14 0.11 15 0.21 16 0.27 17 0.47 18 0.09 19 0.47 2 -0.08 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.02 26 -0.15 27 -0.15 28 -0.11 3 -0.57 4 -0.57 40 0.42 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.65 6 -0.65 7 -0.84 8 -0.81 9 -0.75 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 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 cation 1 8 cation 1 9 donor 5 2 25 26 27 28 rings 6 14 15 17 18 19 20 rings 6 18 20 21 22 23 24 rings 6 7 8 10 11 12 13 rings 28 0 0 0 0 0 0 0 1 3