PC-Compounds ::= { { id { id cid 23549492 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 }, element { o, o, o, o, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 7 }, aid2 { 2, 5, 3, 4, 14, 6, 9, 10, 8, 8, 11, 12, 13 }, order { single, single, single, single, single, single, single, single, triple, 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 }, conformers { { x { { -636, 10, -3 }, { -19659, 10, -4 }, { -26435, 10, -4 }, { -31902, 10, -4 }, { 1725, 10, -4 }, { 1545, 10, -3 }, { 40454, 10, -4 }, { 26727, 10, -4 }, { 1505, 10, -4 }, { -2232, 10, -4 }, { 47531, 10, -4 }, { 41681, 10, -4 }, { 43114, 10, -4 }, { -23962, 10, -4 } }, y { { 2867, 10, -4 }, { 7967, 10, -4 }, { -607, 10, -4 }, { -12266, 10, -4 }, { 7068, 10, -4 }, { 2414, 10, -4 }, { -6046, 10, -4 }, { -1398, 10, -4 }, { 18005, 10, -4 }, { 2974, 10, -4 }, { 2255, 10, -4 }, { -10545, 10, -4 }, { -1356, 10, -3 }, { -17775, 10, -4 } }, z { { -6726, 10, -4 }, { -3805, 10, -4 }, { 5742, 10, -4 }, { -913, 10, -4 }, { 4173, 10, -4 }, { 2214, 10, -4 }, { -1311, 10, -4 }, { 625, 10, -4 }, { 4794, 10, -4 }, { 13529, 10, -4 }, { -455, 10, -4 }, { -11209, 10, -4 }, { 6185, 10, -4 }, { 127, 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 "0167563400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -37962, 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 { "11062470 55 8790885181336069490", "12932764 1 17604140450424772896", "14325111 11 18334012766154205336", "14390081 3 8935003672104593463", "20211469 26 18131063870659800071", "21293036 1 14418138434541593889", "22485316 2 18410569578768343026", "5460574 1 15697710446333095308" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 14116, 10, -2 }, { 646, 10, -2 }, { 93, 10, -2 }, { 7, 10, -1 }, { 112, 10, -2 }, { 14, 10, -2 }, { 0, 10, 0 }, { 246, 10, -2 }, { -2, 10, -2 }, { -46, 10, -2 }, { 0, 10, 0 }, { -6, 10, -2 }, { -4, 10, -2 }, { 13, 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 { 246528, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 928, 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 { 2, 15, 23, 16, 11, 21, 1, 20, 6, 22, 7, 17, 8, 5, 12, 13, 14, 10, 9, 19, 18, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 -0.28", "14 0.4", "4 -0.4", "5 0.48", "6 -0.2", "7 0.2", "8 -0.2" } }, { 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 { 3, 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 { "1", "1 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 } } }