PC-Compounds ::= { { id { id cid 84682 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 }, element { o, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5 }, aid2 { 2, 15, 3, 4, 6, 5, 7, 8, 9, 10, 11, 12, 13, 14 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 1, top 3, bottom 4, below 6, parity clockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 }, conformers { { x { { -5176, 10, -4 }, { -4816, 10, -4 }, { 7346, 10, -4 }, { -17767, 10, -4 }, { 20412, 10, -4 }, { -401, 10, -3 }, { 6494, 10, -4 }, { 7729, 10, -4 }, { -19041, 10, -4 }, { -2638, 10, -3 }, { -18007, 10, -4 }, { 20773, 10, -4 }, { 21714, 10, -4 }, { 28885, 10, -4 }, { -5897, 10, -4 } }, y { { -13555, 10, -4 }, { -201, 10, -4 }, { 6996, 10, -4 }, { 6824, 10, -4 }, { -63, 10, -4 }, { -723, 10, -4 }, { 7499, 10, -4 }, { 17291, 10, -4 }, { 7092, 10, -4 }, { 1392, 10, -4 }, { 17076, 10, -4 }, { -10113, 10, -4 }, { -909, 10, -4 }, { 5598, 10, -4 }, { -13142, 10, -4 } }, z { { -1522, 10, -4 }, { 3433, 10, -4 }, { -2436, 10, -4 }, { -415, 10, -4 }, { 94, 10, -3 }, { 14343, 10, -4 }, { -13362, 10, -4 }, { 1306, 10, -4 }, { -11293, 10, -4 }, { 362, 10, -3 }, { 3398, 10, -4 }, { -3377, 10, -4 }, { 11775, 10, -4 }, { -3059, 10, -4 }, { -11211, 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 "00014ACA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 12157, 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 { 15223, 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 { "139733 1 8933631472987474090", "16714656 1 18334299734167396804", "20096714 4 18334297569329884112", "21015797 1 9652816509651066865", "21040471 1 18411140203606750152", "29004967 10 15502096336793355904", "5460574 1 9583517616051894368", "5943 1 16407051331838574179" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 9703, 10, -2 }, { 236, 10, -2 }, { 107, 10, -2 }, { 64, 10, -2 }, { 48, 10, -2 }, { 29, 10, -2 }, { -2, 10, -2 }, { -39, 10, -2 }, { -4, 10, -2 }, { -2, 10, -1 }, { 8, 10, -2 }, { 0, 10, 0 }, { -2, 10, -2 }, { -3, 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 { 163274, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 67, 10, 0 } } } } }, 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, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "3", "1 -0.68", "15 0.4", "2 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 { 1, 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 { "3", "1 1 acceptor", "1 1 donor", "1 5 hydrophobe" } } }, count { heavy-atom 5, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }