56337394 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 16 8 8 8 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 2 2 3 3 4 4 5 5 6 6 6 7 7 8 9 10 11 12 12 13 13 14 15 16 17 17 17 18 18 19 19 20 20 21 22 22 22 23 23 23 24 24 24 13 15 7 17 8 23 9 24 14 15 10 11 12 8 9 10 11 25 26 16 27 14 18 19 16 28 22 29 30 20 31 21 32 21 33 34 35 36 37 38 39 40 41 42 43 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 12 6 27 16 28 15 2 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 3.7413 -5.1639 -3.5359 -4.0268 3.4087 -1.0378 -3.8095 -2.9927 -3.2404 -1.607 -1.8545 0.4261 5.1566 4.7772 2.7725 1.3684 -5.8694 6.5055 5.7856 7.4834 7.1304 -7.3499 -3.7304 -4.3376 -1.0038 -1.4212 0.7728 1.0048 -5.5217 -5.689 6.7886 5.521 8.5335 7.9048 -7.9228 -7.5461 -7.7109 -4.1755 -2.7727 -4.4117 -4.9751 -4.8807 -3.4241 -1.7116 -0.1313 -2.3585 2.3912 0.7566 0.309 0.0134 -1.1108 1.2854 -0.963 1.4331 0.4654 -0.7619 0.5368 -0.351 -0.5056 -0.1088 -1.1388 1.49 -0.1764 1.1215 -0.268 -3.0428 2.826 -1.8591 2.4297 1.4619 -1.4876 -0.9275 0.8422 -2.1503 2.5068 -0.4474 1.8567 -0.2554 -1.2097 0.5374 -4.0181 -3.1987 -2.4821 3.7115 2.0468 3.0947 -0.4235 -0.0745 0.1664 -0.1997 0.2471 0.0999 -0.0175 0.1043 -0.0808 0.163 -0.0219 0.1631 -0.163 0.1895 -0.0553 -0.0995 1.1644 -0.2635 0.4504 -0.0003 0.3521 0.8917 -1.07 -1.5222 0.2785 -0.0722 0.4322 -0.3946 1.8048 1.6786 -0.5382 0.7265 -0.0725 0.5532 1.8231 0.3685 0.2436 -0.8552 -1.5766 -1.7176 -1.4507 -2.0663 -2.0621 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035BA3F200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.1357 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.603 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18333733541824955552 10411042 1 18048879886706275947 10595046 47 18409165550175931726 10835480 77 18341605989351186752 11315181 36 17418094343083970347 11524674 6 16702304576762794063 11719270 70 18201996587552842670 12166972 35 18261116283647702524 12236239 1 17458625579767342408 12516196 113 17989205954017205080 12616971 3 17603873350645456702 13073987 5 18041277660376750930 14251764 18 18060702805762309395 14251764 46 16805325504654232954 14341114 176 18413393129145037072 14933364 13 18412547609151245016 15042514 8 18264213672670353451 15183329 4 18410287004390995346 17844677 252 18411143528428765736 18608769 82 18335143137212330587 19489759 90 18259703402177485208 20281389 69 18408885131608494080 21033648 29 17987785424096957576 21236236 1 18343300409282834943 21267235 1 18333739017649703889 21709351 56 18408316709887642156 220451 1 14908177521626220540 23035841 295 18412826893219907162 23402539 116 18334853948415878854 23559900 14 18271235131463797832 23569943 247 13109871275150309188 335352 9 18412261753740214445 34797466 226 18060426815748966844 3545911 37 18413389826257066808 4073 2 18187369865719463034 4214541 1 18411136922541892852 4325135 7 18409450301938343804 5104073 3 18189055300236253384 5283173 99 18336542720924871144 59755656 520 16950001456418998355 6327066 14 17898278412981250565 67856867 119 18263084486617605476 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 475.17 20.9 2.4 0.89 15.82 0.2 0.12 -1.34 -2.67 -2.99 0.95 -1.07 -0.13 1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1007.139 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 268.5 Conformer RMSD 7 2012.01.18 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 11 7 9 5 6 10 2 4 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.08 10 -0.15 11 -0.15 12 -0.18 13 0.04 14 0.23 15 0.33 16 -0.11 17 0.28 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 23 0.28 24 0.28 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.36 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.36 5 -0.57 6 0.03 7 0.08 8 0.08 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 5 13 14 15 rings 6 13 14 18 19 20 21 rings 6 6 7 8 9 10 11 rings 24 0 0 0 1 1 0 0 1 1