21083645 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 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 6 7 8 8 10 10 11 11 12 13 13 14 15 15 16 16 17 18 12 17 9 18 6 9 19 7 8 7 11 10 9 12 13 20 14 21 15 14 18 22 16 23 17 24 25 26 1 1 2 2 1 1 1 1 2 2 1 1 1 1 2 1 2 1 2 1 1 1 1 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 -3.035 -2.0863 5.6457 0.1872 -0.3404 1.2534 0.9747 -1.3322 -1.1257 2.0412 2.5684 -2.6966 3.3596 3.6226 -3.8235 -4.9801 -4.6931 4.4601 0.3928 1.835 2.7809 4.6411 -3.8404 -5.9711 -5.3775 4.1905 1.9045 -2.4019 1.2495 -2.0701 0.6831 -1.168 0.1984 -0.153 -1.6551 1.1024 -1.6375 0.353 0.642 -0.7266 -0.2518 0.5691 1.7701 1.5919 -3.0636 2.1703 -2.7025 -1.1058 -1.2234 0.2952 2.5757 2.6614 -0.5985 -0.2324 0.0896 -0.0882 0.0211 -0.0357 0.0051 -0.009 -0.1121 0.0442 -0.0371 0.0425 0.0426 0.0029 0.5543 0.4179 -0.1925 0.0855 -0.1389 0.0783 -0.0708 0.0012 1.0302 0.7558 -0.4181 0.1154 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0141B5FD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.5232 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.553 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18261109733785393360 10411042 1 17402612944081847551 10493431 412 18409449210563008829 10608611 8 18409728443614367677 10967382 1 18411136892165749014 11471102 20 18341048523474266934 11543360 7 15267049376526062233 11595378 159 17240749666996023416 12390115 104 18269573756598886400 12403259 415 18261676948398473485 12500047 106 18342171215214638794 12507560 40 18261116244686229633 13081056 2 18337675217737547429 13140716 1 18408879629544560386 13675066 3 18114187427529148579 14123255 52 18410291402125971125 14897335 6 18412262843649304358 15188451 53 15575009424440673785 15196674 1 18410856551171408139 15475509 35 16444188608530237346 15536298 74 18341614780621266374 18186145 218 18200038334976711317 19784866 170 18260832604872084292 204376 136 18412827971483473595 20645477 56 18409447007213442788 20645477 70 18059580135707978926 21267235 1 18339089185227315778 21652331 79 18408322164190347381 22854114 59 18408606937759775257 23227448 37 18339923813447549429 23402539 116 18343858935366953589 23402655 69 18202561756943481125 23558518 356 17755864460828119816 23559900 14 18201721748115305758 25147074 1 18339342137363474814 293599 30 18412829101080997432 335352 9 18411418376571405062 34934 24 18411133649866360706 350125 39 18268151049040548689 3545911 37 18413393150598774560 4214541 1 18410855481729780720 474 4 17822578299680240700 495365 180 17346305017130193210 5104073 3 18261398784983739537 59755656 215 18341337700261081300 633830 44 17986394391231785829 69090 78 18412260627862988983 77779 3 18337392647681293777 7808743 9 18337388361356985312 9709674 26 18412549816226774327 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 352.58 10.31 2.24 0.66 1.1 0.6 0 -6.04 -0.77 -0.01 0.24 -0.23 -0.05 0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 770.009 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 191.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 5 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.08 10 -0.15 11 -0.15 12 -0.05 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.11 18 0.42 19 0.37 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.06 3 -0.57 4 -0.55 5 -0.63 6 0.12 7 0.18 8 0.53 9 0.63 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 7 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 5 1 12 15 16 17 rings 6 4 5 6 7 8 9 rings 6 6 7 10 11 13 14 rings 18 0 0 0 0 0 0 0 1 5