483168 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 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 17 18 18 18 9 14 11 15 17 16 27 16 17 9 11 12 10 23 24 10 19 11 20 13 16 14 15 21 22 25 26 18 28 29 30 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 9 1 7 10 19 3 1 10 8 9 11 20 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 -1.3363 -3.4114 2.8746 0.2017 -0.4604 4.6899 -1.659 -4.1286 -1.9469 -3.4385 -2.9164 -0.4226 0.5808 0.3948 1.9996 -0.2403 4.2077 5.0113 -1.6026 -3.9986 0.9409 0.8052 -3.5815 -5.0079 2.126 2.2573 0.3384 4.878 4.7026 6.071 -2.4298 1.6222 -0.5501 2.4248 2.5898 0.4426 0.0453 -1.3995 -1.3237 -0.9312 0.5226 0.4879 -0.3735 -1.8877 0.0377 1.9431 -0.2667 -0.9538 -1.5565 -1.0848 -2.291 -2.3496 -1.321 -0.9171 1.1252 -0.3018 3.3959 -2.0358 -0.5973 -0.722 -0.6231 0.3204 0.2712 1.01 -1.1729 -0.7565 0.2819 -0.6091 0.6692 0.5885 0.4063 -0.0634 -0.3558 -0.4242 -0.6683 -0.1685 0.1161 1.1783 1.684 1.5158 -1.2836 0.4804 -1.4656 -0.7897 -0.642 -1.6794 0.9841 1.1009 2.1641 1.039 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00075F6000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.9005 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.985 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18335423477947876723 11132069 177 18343024354644035234 11578080 2 17751614741224093692 11680986 33 17978508959851093835 12119455 92 17131829829161205518 12236239 1 18113059342254150598 12382932 28 18340215089534419507 13132413 78 18410017675233404468 13140716 1 18339085993992456848 13214271 11 18272930496847121053 13862211 1 18340482361213063967 14420673 8 17832701267610936370 14614273 12 18191871110881718301 15209294 21 17631469898871017323 15375462 189 18259701220524237130 16945 1 18267882725359589631 17804303 29 18271530900217893073 17846911 113 18342456993838276808 200 152 17675919898343996954 20510252 161 18271248214313690568 20600515 1 18411708698595208892 21029758 11 18343581875964516265 21029758 27 18261965153409309295 21267235 1 18337685194825587934 21339142 126 18336819823487373798 22182313 1 18126587655796948863 2297311 6 18271257053857545670 23366157 5 17901662997043385380 23402539 116 18341886398938339191 23419403 2 16338022162053676167 23463225 33 18335145310153999846 23557571 272 18130240297706226174 23559900 14 18058163002394835464 2748010 2 18125181367487380327 34934 24 18337390418798859083 5104073 3 18408042909985847808 81228 2 18121242911982329152 90316 7 18333729087780507828 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 334.97 7.89 2.49 0.97 8.4 0.8 0.03 -2.07 1.5 -1.42 -0.33 0.31 0.05 -0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 690.224 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 193.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 22 42 20 12 31 10 24 38 27 35 37 7 8 41 28 45 23 3 29 19 6 16 15 36 17 25 2 21 43 44 39 30 13 18 5 40 14 34 32 11 26 9 4 33 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.45 10 0.26 11 0.58 12 0.12 13 -0.28 14 0.37 15 0.42 16 0.71 17 0.66 18 0.06 2 -0.57 23 0.36 24 0.36 27 0.5 3 -0.43 4 -0.65 5 -0.57 6 -0.57 7 -0.39 8 -0.93 9 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 1 8 donor 3 4 5 16 anion 4 7 9 10 11 rings 6 1 7 9 12 13 14 rings 18 2 1 1 0 0 0 0 1 1