5281416 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 7 7 8 8 9 11 11 12 12 6 13 9 18 10 19 13 6 7 11 8 9 14 10 15 10 12 16 13 17 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 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 -1.5995 3.4536 3.154 -3.8765 -0.1939 -0.324 1.0866 0.7872 2.2106 2.0608 -1.3956 -2.5999 -2.7636 1.2104 0.6626 -1.2985 -3.5014 3.3657 3.9506 1.1351 -1.1379 1.6232 0.8882 -0.8521 0.5341 -1.4098 1.3748 -0.5786 0.8102 -1.6688 -1.092 0.3736 -2.4906 2.4538 -2.7488 -1.695 -2.1065 1.0644 0.0002 -0.001 0.0004 -0.0014 0.0001 0.0002 -0.0001 0.0001 -0.0001 0.0002 0.0004 0.0007 0.0003 -0.0003 0.0002 0.0005 0.0009 -0.0013 0.0004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050968800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 38.7532 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.404 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18410289177480644114 10608611 8 18410289233225827221 10967382 1 18410855430063390724 11132069 177 18412255138525279384 11471102 20 18410569574510286101 12491281 212 18341626909730203897 12932764 1 17488462055989532531 13380535 21 18337683008549590502 13380535 76 18411697690573014431 13897977 150 18411415154660156437 14144814 61 18410575106301445843 14325111 11 18410855490319676321 14897335 6 18411975901158042445 14911166 2 18339085878286939118 15219456 202 18410295843069446722 15536298 74 18343021108028470120 15775835 57 18411142467128439645 16945 1 18338798892603391270 17844478 74 17967541159829041317 18186145 218 18408039593769824309 193761 8 13798889543066868067 19973954 147 18337393858566652611 20201158 50 18341332193190159695 20645477 70 18341328920551713487 21501502 16 18411416258313699294 2334 1 18338799042995837898 23402539 116 18130495337211944765 23402655 69 18342446033641056437 23463225 33 18408602543934319890 23552423 10 18261392299108478430 23559900 14 18342741811090808590 2748010 2 18410577331020821038 528886 8 18411695495612325379 53812653 166 18199744902901109464 63268167 104 18412831308314256345 69090 78 18341607118826878303 7364860 26 18343021069384554334 8809292 202 18261117365361931963 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 244.06 5.28 1.79 0.59 0.66 0.1 0 -0.77 0 -0.3 0 0.01 0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 536.318 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 131.7 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 19 1 -0.23 10 0.08 11 -0.18 12 -0.14 13 0.71 14 0.15 15 0.15 16 0.15 17 0.15 18 0.45 19 0.45 2 -0.53 3 -0.53 4 -0.57 5 0.03 6 0.08 7 -0.15 8 -0.15 9 0.08 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 2 donor 1 3 donor 1 4 acceptor 6 1 5 6 11 12 13 rings 6 5 6 7 8 9 10 rings 13 0 0 0 0 0 0 0 1 8