7020 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 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 3 3 4 4 4 5 6 8 8 9 9 10 10 11 11 12 12 13 13 14 15 5 6 7 5 7 8 6 7 9 10 11 12 16 13 17 14 18 15 19 14 20 15 21 22 23 1 1 2 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 2 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 0 0 -1.2516 1.2515 -1.1787 1.1789 0 -2.4904 2.4904 -2.3545 2.3546 -3.6615 3.6614 -3.5941 3.594 -2.5626 2.5625 -2.3133 2.3135 -4.6281 4.628 -4.5079 4.5079 1.5406 -2.5515 -0.5565 -0.5565 0.8362 0.8362 -1.3292 -1.2028 -1.203 1.5894 1.5896 -0.4448 -0.4448 0.9486 0.9486 -2.2867 -2.2869 2.6755 2.6756 -0.9405 -0.9404 1.5357 1.5355 0.0036 0.0023 0.0012 0.0011 0.0019 0.002 0.0019 -0.0011 -0.0013 -0.0001 0.0004 -0.0031 -0.0031 -0.0026 -0.0029 -0.0018 -0.002 0.0001 0.0008 -0.0051 -0.0053 -0.0042 -0.0045 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001B6C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 45.6708 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.429 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18339068311765378595 10411042 1 15816782797414449227 10608611 8 18410852165888693984 10967382 1 18410575063198811430 11132069 177 18411975858218912592 11471102 20 18410851036322461565 12032990 46 18410862061492973699 13140716 1 18410855417189084273 13221675 6 18410573989446457410 13380535 76 18410573989446736739 13897977 150 18410290285545354445 14144814 61 18409729564584968800 14325111 11 18410573989462483040 15196674 1 18410855464423168069 15219456 202 18411983550489443917 15309172 13 18411708689968227563 15442244 35 18194682566640744490 15536298 74 18343019986894306332 15775835 57 18410578383198092165 16945 1 18410855447248658083 18186145 218 18341899558475326436 193761 8 17690280408870526660 200 152 18131059447038586149 20510252 161 18272373083085841785 20645476 183 17823998903036646790 20645477 70 18340482262544412759 21267235 1 18410865360028129863 21501502 16 18410855464423161573 2334 1 18410574015221542433 23402539 116 18343291587556574486 23402655 69 18341888563549102373 23463225 33 18335700516244365640 23559900 14 18272369768309611372 2748010 2 18410013238526834805 335352 9 18050285868938211572 43471831 8 18335135358520077083 474 4 16879921983169281956 5104073 3 18410856563934777345 528886 8 18411132528473708195 53812653 166 18342172276071742960 54173680 148 18120657099955297819 69090 78 18343578572823559303 7364860 26 18197498415661431686 8809292 202 18260272970686338771 9709674 26 18411986892196046598 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 296.95 6.29 2.01 0.6 0 0.39 0 -0.99 -0.01 0 0 0 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 672.27 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 155.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.17 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 3 0.09 4 0.09 5 0.08 6 0.08 7 0.4 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 6 1 3 4 5 6 7 rings 6 3 5 8 10 12 14 rings 6 4 6 9 11 13 15 rings 15 0 0 0 0 0 0 0 1 1