PC-Compounds ::= { { id { id cid 5281416 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, o, o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 11, 11, 12, 12 }, aid2 { 6, 13, 9, 18, 10, 19, 13, 6, 7, 11, 8, 9, 14, 10, 15, 10, 12, 16, 13, 17 }, order { single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, double, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, conformers { { x { { -15995, 10, -4 }, { 34536, 10, -4 }, { 3154, 10, -3 }, { -38765, 10, -4 }, { -1939, 10, -4 }, { -324, 10, -3 }, { 10866, 10, -4 }, { 7872, 10, -4 }, { 22106, 10, -4 }, { 20608, 10, -4 }, { -13956, 10, -4 }, { -25999, 10, -4 }, { -27636, 10, -4 }, { 12104, 10, -4 }, { 6626, 10, -4 }, { -12985, 10, -4 }, { -35014, 10, -4 }, { 33657, 10, -4 }, { 39506, 10, -4 } }, y { { 11351, 10, -4 }, { -11379, 10, -4 }, { 16232, 10, -4 }, { 8882, 10, -4 }, { -8521, 10, -4 }, { 5341, 10, -4 }, { -14098, 10, -4 }, { 13748, 10, -4 }, { -5786, 10, -4 }, { 8102, 10, -4 }, { -16688, 10, -4 }, { -1092, 10, -3 }, { 3736, 10, -4 }, { -24906, 10, -4 }, { 24538, 10, -4 }, { -27488, 10, -4 }, { -1695, 10, -3 }, { -21065, 10, -4 }, { 10644, 10, -4 } }, z { { 2, 10, -4 }, { -1, 10, -3 }, { 4, 10, -4 }, { -14, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { 2, 10, -4 }, { 4, 10, -4 }, { 7, 10, -4 }, { 3, 10, -4 }, { -3, 10, -4 }, { 2, 10, -4 }, { 5, 10, -4 }, { 9, 10, -4 }, { -13, 10, -4 }, { 4, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0050968800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 387532, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25404, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "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" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24406, 10, -2 }, { 528, 10, -2 }, { 179, 10, -2 }, { 59, 10, -2 }, { 66, 10, -2 }, { 1, 10, -1 }, { 0, 10, 0 }, { -77, 10, -2 }, { 0, 10, 0 }, { -3, 10, -1 }, { 0, 10, 0 }, { 1, 10, -2 }, { 2, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 536318, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1317, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "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" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 0, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "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" } } }, count { heavy-atom 13, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }