54680761 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 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 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 9 11 11 11 13 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 21 22 22 22 12 36 10 4 6 10 5 7 8 14 8 16 12 15 17 10 11 12 13 23 24 19 25 26 18 27 18 28 20 29 21 30 31 22 32 33 21 34 35 37 38 39 1 1 2 1 1 1 2 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 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 32 33 34 35 36 37 38 39 -2.344 -1.0804 0.4961 0.8167 2.1752 1.6461 -0.0718 2.7072 -1.8235 -0.8209 -3.2451 -1.4663 -3.907 2.7083 0.4779 1.8547 4.0071 1.8459 -5.34 3.1519 4.2149 -6.0031 -3.2435 -3.8509 -3.9173 -3.3377 3.7678 -0.1558 1.0413 4.8474 2.2494 -5.3417 -5.9312 3.3301 5.2158 -3.2576 -5.4554 -7.027 -6.0453 -2.6475 2.0133 0.4364 -0.8893 -1.0002 1.204 -1.9654 0.3238 -0.2939 0.8318 0.1129 -1.5854 0.7055 -2.2851 -3.2338 2.5903 0.8494 -3.3896 1.142 3.0837 2.2272 1.7699 0.8604 -0.7072 -0.0367 1.5682 -2.428 -4.1172 3.2782 0.1916 -4.3855 1.8673 0.2786 4.1533 2.6306 -2.325 2.6581 2.0726 1.0614 -0.383 -0.6309 -0.213 -0.0288 0.2086 -0.097 -0.0709 0.1666 -0.5275 -0.4713 -0.8053 -0.3408 0.4331 0.4244 0.1461 -0.1992 0.3316 0.3896 0.1269 -0.0317 0.2299 1.3425 -1.6104 -1.2032 1.2413 0.7996 0.6152 0.1277 -0.4027 0.5367 0.5553 -0.6952 -0.2001 -0.1077 0.3568 -0.3883 1.6735 1.1017 2.1759 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03425CB900000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 50.1785 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.832 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 17477178993391434256 10382601 240 18114174233394844770 10411042 1 17689996735077172263 10493431 412 18338799030322133985 10967382 1 18337381665460493486 1100329 8 18410006611820162722 12107183 9 17765439738892242617 12173636 292 17834388300213600486 12390115 104 18195822983410869164 12403260 363 18049988189588177286 12553582 1 18122332485346354910 12633257 1 18263065708745760864 12644460 14 18334011653325120451 12788726 201 17618505823054761414 13140716 1 18335699463840663539 13540713 5 18341596144969717975 13583140 156 16372103642307203692 13785724 45 17550678708022819471 138480 1 18121775024371446862 13878862 14 18193537997113180781 14178342 30 18194951053520184179 14739800 52 17489008405942036585 14790565 3 18264214792733937540 15081414 286 18124594189206717230 15196674 1 18265608969620105876 15475509 35 16733548187423852083 15475509 8 17484546454749626422 15475509 84 17840027343092117801 16945 1 18336814308670328910 18785283 64 18334296435426674603 19591789 44 18192427696068042702 19784866 9 18413388743545792721 20157964 124 18410571744196998077 20510252 161 17981044437811889650 20739085 24 18260275113680139365 21041028 32 17978506434230839165 21197605 99 18264219165817597835 21421861 104 18188482476406219528 2334 1 18120365725205180718 23558518 356 18045782557395916034 23559900 14 18198059386811439492 238 59 17541043871868627294 23845131 108 18333732446761724267 25147074 1 18201140110506251727 2748010 2 18191022502869743862 283562 15 17906163311073677799 3091708 16 9619969699583872434 31174 14 18190741929867586399 335352 9 18410571791124737852 350125 39 18265616476843339036 474 4 18411417319524042857 5104073 3 18190731119672487800 58807428 26 18335689585768830130 6034566 193 17900277582185477885 633830 44 18271524303306720228 7364860 26 18338510851080718502 8272917 22 18340491071263698301 84936 182 18200586007499612488 9709674 26 17980201117447910702 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 436.03 8.87 4.03 0.81 12.76 1.68 0.08 -7.31 2.69 -3.13 0.28 0.61 -0.13 -0.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 977.031 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 233 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 2 4 6 8 1 7 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.53 10 0.56 11 0.14 12 0.05 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.57 20 -0.15 21 -0.15 27 0.15 28 0.15 29 0.15 3 0.29 30 0.15 31 0.15 34 0.15 35 0.15 36 0.45 4 -0.15 6 -0.15 7 0.03 9 -0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 2 acceptor 1 22 hydrophobe 5 3 4 5 6 8 rings 6 3 4 7 9 10 12 rings 6 4 5 7 14 15 18 rings 6 6 8 16 17 20 21 rings 22 0 0 0 0 0 0 0 1 3