PC-Compounds ::= { { id { id cid 123868 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 }, element { o, o, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 3, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9 }, aid2 { 10, 10, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 9, 21, 22, 10, 23, 24 }, order { single, double, single, single, single, single, single, single, 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, 20, 21, 22, 23, 24 }, conformers { { x { { -38703, 10, -4 }, { -26851, 10, -4 }, { 22129, 10, -4 }, { 9602, 10, -4 }, { 32769, 10, -4 }, { 23697, 10, -4 }, { 22824, 10, -4 }, { -241, 10, -3 }, { -1489, 10, -3 }, { -28165, 10, -4 }, { 9409, 10, -4 }, { 31196, 10, -4 }, { 42575, 10, -4 }, { 32054, 10, -4 }, { 21974, 10, -4 }, { 3392, 10, -3 }, { 1669, 10, -3 }, { 33124, 10, -4 }, { 20059, 10, -4 }, { 16242, 10, -4 }, { -266, 10, -3 }, { -2855, 10, -4 }, { -14776, 10, -4 }, { -14972, 10, -4 } }, y { { -6676, 10, -4 }, { 12834, 10, -4 }, { 23, 10, -3 }, { -6969, 10, -4 }, { -10653, 10, -4 }, { 8421, 10, -4 }, { 8652, 10, -4 }, { 1323, 10, -4 }, { -7411, 10, -4 }, { 251, 10, -4 }, { -13083, 10, -4 }, { -16722, 10, -4 }, { -581, 10, -3 }, { -16817, 10, -4 }, { 201, 10, -3 }, { 12331, 10, -4 }, { 16814, 10, -4 }, { 12199, 10, -4 }, { 2513, 10, -4 }, { 1733, 10, -3 }, { 785, 10, -3 }, { 7662, 10, -4 }, { -13665, 10, -4 }, { -14168, 10, -4 } }, z { { 135, 10, -4 }, { -126, 10, -4 }, { 1, 10, -3 }, { 345, 10, -4 }, { -532, 10, -4 }, { 12635, 10, -4 }, { -1254, 10, -3 }, { 248, 10, -4 }, { -14, 10, -3 }, { -37, 10, -4 }, { 8516, 10, -4 }, { -9515, 10, -4 }, { -951, 10, -4 }, { 8495, 10, -4 }, { 21341, 10, -4 }, { 12844, 10, -4 }, { 1247, 10, -3 }, { -13637, 10, -4 }, { -21174, 10, -4 }, { -11539, 10, -4 }, { -8534, 10, -4 }, { 9169, 10, -4 }, { -9158, 10, -4 }, { 851, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0001E3DC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 25094, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20352, 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 10159696893505207735", "12162725 195 18186805776918862109", "12932764 1 18060420239552623751", "14325111 11 18410855456012614027", "14344429 50 17917993888942662304", "14390081 3 18272365378114660681", "170605 34 17168716365609158884", "177051 138 18409448089692816467", "190213 19 18114179748296395799", "21028194 46 18342458131878165519", "3248919 1 18040713696953550227" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18409, 10, -2 }, { 638, 10, -2 }, { 114, 10, -2 }, { 93, 10, -2 }, { 334, 10, -2 }, { 7, 10, -2 }, { 0, 10, 0 }, { -48, 10, -2 }, { -1, 10, -2 }, { -23, 10, -2 }, { 1, 10, -2 }, { -82, 10, -2 }, { 3, 10, -1 }, { 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 { 335067, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1193, 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 "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 { "11", "1 -0.9", "10 0.91", "11 0.36", "2 -0.9", "3 -0.75", "4 -0.39", "5 0.5", "6 0.5", "7 0.5", "8 0.27", "9 -0.11" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "3 1 2 10 anion" } } }, count { heavy-atom 10, 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 } } }