2804052 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 7 7 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 2 3 3 4 4 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 9 15 5 9 4 5 6 10 7 8 11 8 12 13 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1 1 1 1 2 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.9113 1.9625 0.5985 -0.5986 0.657 -1.7803 -0.54 -1.7539 2.6871 -0.6285 -3.0978 -0.5341 -3.0425 4.1593 2.2483 0.372 -1.0304 -1.2296 -3.5069 -3.0401 -3.8192 0.4824 -0.9245 -1.1196 -2.9505 -3.7924 -3.4369 4.6038 4.5175 4.5177 1.1097 -1.1122 0.7133 1.4302 -0.6775 0.6819 -1.4133 -0.7147 -0.0158 2.9224 1.3965 -2.9091 -1.4796 0.0681 2.0632 3.3508 3.2999 3.301 1.4264 2.4232 0.9076 -3.3014 -3.2973 -3.3057 -2.4937 -1.0053 -1.5484 -0.9321 0.5965 0.5983 -0.0002 0.0001 -0.0002 -0.0004 -0.0002 -0.0005 -0.0002 -0.0004 0.0003 0.0003 0.0008 0.0007 -0.0003 0 -0.0011 0.1177 -0.9456 0.8337 1.0161 -0.3699 -0.663 -0.1125 0.9469 -0.8354 0.3971 0.642 -1.0194 0.001 -0.8889 0.8879 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002AC95400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 32.6421 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.404 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 108231 29 18271243927625294241 10967382 1 18266740177753007429 11132069 177 18341610399870682056 12032990 46 18338523048360655570 12382932 28 18411981347155520481 12423570 1 11685946430278229545 13024252 1 15213018249818664761 13140716 1 18410855426032219961 13380535 76 18266175041750974703 14614273 12 18116709604235127005 15042514 8 18408887347352962306 15775835 57 18336831887860467664 16945 1 18122344575604777317 17804303 29 18413389830889514304 193761 8 17762055445784562695 20510252 161 18343584036159110144 20588541 1 18341615862905578085 20645476 183 17896058627336252902 20871998 184 18272934933485190311 21029758 11 18270392927358694593 21029758 27 18116443711452208133 22802520 49 17986128326244513230 2334 1 18410856598579351333 23402539 116 18271234014814505287 23402655 69 18196918999705413085 23419403 2 15969824348379649527 23463225 33 18335420144974120754 23557571 272 18200045061449709964 23559900 14 18343301453951047388 2748010 2 18411138043480728549 43471831 8 18335136436683579354 528886 8 18411131403398076409 53812653 166 18342453716482947984 54173680 148 18265335203783072650 6333449 129 18412542110981026924 7364860 26 17765149471289158398 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 278.15 4.85 2.75 0.6 3.27 0 0 -0.07 0 -1.53 0 -0.02 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 600.669 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 158.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 15 1 0.03 10 0.14 11 0.14 12 0.14 13 0.14 14 0.18 15 0.27 2 -0.57 3 -0.15 4 -0.14 5 0.23 6 -0.14 7 -0.14 8 -0.14 9 0.01 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 1 donor 3 1 2 9 cation 5 1 2 3 5 9 rings 6 3 4 5 6 7 8 rings 14 0 0 0 0 0 0 0 1 1