PC-Compounds ::= { { id { id cid 13837 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { cl, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7 }, aid2 { 7, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, order { 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 }, conformers { { x { { 31559, 10, -4 }, { -9338, 10, -4 }, { 4547, 10, -4 }, { -11066, 10, -4 }, { -19838, 10, -4 }, { -10996, 10, -4 }, { 15132, 10, -4 }, { 5378, 10, -4 }, { 5287, 10, -4 }, { -825, 10, -3 }, { -21608, 10, -4 }, { -5017, 10, -4 }, { -18439, 10, -4 }, { -29759, 10, -4 }, { -18494, 10, -4 }, { -8087, 10, -4 }, { -4996, 10, -4 }, { -21544, 10, -4 }, { 14658, 10, -4 }, { 14764, 10, -4 } }, y { { -257, 10, -3 }, { -345, 10, -4 }, { -6569, 10, -4 }, { 8756, 10, -4 }, { -11354, 10, -4 }, { 7785, 10, -4 }, { 4297, 10, -4 }, { -13204, 10, -4 }, { -12627, 10, -4 }, { 3223, 10, -4 }, { 11662, 10, -4 }, { 17778, 10, -4 }, { -17781, 10, -4 }, { -6744, 10, -4 }, { -17077, 10, -4 }, { 1585, 10, -4 }, { 16901, 10, -4 }, { 10594, 10, -4 }, { 10481, 10, -4 }, { 10789, 10, -4 } }, z { { 0, 10, 0 }, { 0, 10, 0 }, { -283, 10, -4 }, { -12075, 10, -4 }, { -4, 10, -2 }, { 12758, 10, -4 }, { 1, 10, -4 }, { 8409, 10, -4 }, { -9396, 10, -4 }, { -21083, 10, -4 }, { -12628, 10, -4 }, { -10889, 10, -4 }, { 8343, 10, -4 }, { -19, 10, -3 }, { -9627, 10, -4 }, { 21288, 10, -4 }, { 12229, 10, -4 }, { 1362, 10, -3 }, { 8978, 10, -4 }, { -8765, 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 "0000360D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 213492, 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 18114185207621783234", "16714656 1 18114179765260104206", "24536 1 18059852818596236970", "29004967 10 17203333350753169610", "5084963 1 18335420196798460962", "5460574 1 9151178653632042414", "5943 1 17830495930256508201" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 14095, 10, -2 }, { 358, 10, -2 }, { 11, 10, -1 }, { 106, 10, -2 }, { 333, 10, -2 }, { 9, 10, -2 }, { -5, 10, -2 }, { 62, 10, -2 }, { 1, 10, -2 }, { -5, 10, -1 }, { 3, 10, -2 }, { -5, 10, -1 }, { -37, 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 { 23668, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 99, 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 } } } } }, 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 -0.29", "2 -1.01", "3 0.5", "4 0.5", "5 0.5", "6 0.5", "7 0.29" } }, { 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 { 2, 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 2 cation" } } }, count { heavy-atom 7, 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 } } }