PC-Compound ::= { id { id cid 8053 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, o, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8 }, aid2 { 3, 8, 3, 5, 6, 7, 9, 8, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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 { { -15374, 10, -4 }, { -37606, 10, -4 }, { -25383, 10, -4 }, { 22482, 10, -4 }, { 8127, 10, -4 }, { 24641, 10, -4 }, { 25706, 10, -4 }, { -2594, 10, -4 }, { 2935, 10, -3 }, { 6679, 10, -4 }, { 6649, 10, -4 }, { 35269, 10, -4 }, { 19201, 10, -4 }, { 21586, 10, -4 }, { 19933, 10, -4 }, { 36315, 10, -4 }, { 23662, 10, -4 }, { -1597, 10, -4 }, { -1858, 10, -4 } }, y { { -443, 10, -4 }, { -226, 10, -4 }, { 43, 10, -3 }, { -152, 10, -4 }, { -636, 10, -4 }, { 1285, 10, -3 }, { -12124, 10, -4 }, { 301, 10, -4 }, { -289, 10, -4 }, { -9878, 10, -4 }, { 7506, 10, -4 }, { 14066, 10, -4 }, { 13007, 10, -4 }, { 21547, 10, -4 }, { -12032, 10, -4 }, { -12074, 10, -4 }, { -21533, 10, -4 }, { -7955, 10, -4 }, { 9816, 10, -4 } }, z { { -4471, 10, -4 }, { 241, 10, -4 }, { 56, 10, -2 }, { -3587, 10, -4 }, { -9066, 10, -4 }, { 4194, 10, -4 }, { 5366, 10, -4 }, { 1724, 10, -4 }, { -12141, 10, -4 }, { -14809, 10, -4 }, { -16283, 10, -4 }, { 6573, 10, -4 }, { 13691, 10, -4 }, { -1718, 10, -4 }, { 14662, 10, -4 }, { 8101, 10, -4 }, { 151, 10, -4 }, { 8863, 10, -4 }, { 7107, 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 "00001F7500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 64413, 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 { 5074, 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 { "12932764 1 18409728465046883047", "14325111 11 18410294726731384047", "14390081 3 14117799098363258179", "23552333 60 18201722847173253208", "23552449 11 18410007702714994706", "29004967 10 17676486151084928012", "3248919 1 17275107219367458039", "5460574 1 15430038768503859951" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 14792, 10, -2 }, { 538, 10, -2 }, { 102, 10, -2 }, { 83, 10, -2 }, { 524, 10, -2 }, { 4, 10, -2 }, { 7, 10, -2 }, { -7, 10, -2 }, { -85, 10, -2 }, { -107, 10, -2 }, { -2, 10, -1 }, { -2, 10, -1 }, { -2, 10, -2 }, { -4, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 259177, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 983, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 7, 10, 3, 5, 2, 6, 8, 4, 11, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "4", "1 -0.09", "2 -0.3", "3 0.12", "8 0.28" } }, { 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 { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "1", "3 4 6 7 hydrophobe" } } }, count { heavy-atom 8, 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 1 } }