PC-Compounds ::= { { id { id cid 6589 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6 }, aid2 { 2, 3, 4, 7, 5, 6, 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 { { 7182, 10, -4 }, { -7182, 10, -4 }, { 10257, 10, -4 }, { 17804, 10, -4 }, { -10254, 10, -4 }, { -17806, 10, -4 }, { 816, 10, -3 }, { -8161, 10, -4 }, { 9791, 10, -4 }, { 20345, 10, -4 }, { 3311, 10, -4 }, { 27716, 10, -4 }, { 18309, 10, -4 }, { 15745, 10, -4 }, { -3308, 10, -4 }, { -9785, 10, -4 }, { -20342, 10, -4 }, { -18312, 10, -4 }, { -27718, 10, -4 }, { -15751, 10, -4 } }, y { { 2945, 10, -4 }, { -2944, 10, -4 }, { 11919, 10, -4 }, { -8053, 10, -4 }, { -11919, 10, -4 }, { 8052, 10, -4 }, { 9147, 10, -4 }, { -9146, 10, -4 }, { 6383, 10, -4 }, { 16112, 10, -4 }, { 20345, 10, -4 }, { -3662, 10, -4 }, { -14116, 10, -4 }, { -14696, 10, -4 }, { -20346, 10, -4 }, { -6385, 10, -4 }, { -16112, 10, -4 }, { 14118, 10, -4 }, { 3658, 10, -4 }, { 14693, 10, -4 } }, z { { -3661, 10, -4 }, { -3659, 10, -4 }, { 8359, 10, -4 }, { -4699, 10, -4 }, { 8359, 10, -4 }, { -4698, 10, -4 }, { -12676, 10, -4 }, { -12674, 10, -4 }, { 17788, 10, -4 }, { 7508, 10, -4 }, { 8966, 10, -4 }, { -6279, 10, -4 }, { 4398, 10, -4 }, { -13157, 10, -4 }, { 8964, 10, -4 }, { 17789, 10, -4 }, { 7509, 10, -4 }, { 4398, 10, -4 }, { -6275, 10, -4 }, { -13158, 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 "000019BD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 64127, 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 { 10182, 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 { "137420 1 14210207548903878447", "16714656 1 17531538572250223695", "20096714 4 18341602690404418173", "21040471 1 17895747405347166253", "24536 1 18042116725187677885", "29004967 10 18060424577569916894", "5943 1 16099473149988438040" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 12348, 10, -2 }, { 22, 10, -1 }, { 133, 10, -2 }, { 97, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 14, 10, -2 }, { 0, 10, 0 }, { -27, 10, -2 }, { 0, 10, 0 }, { 28, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 54, 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 { 212669, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 851, 10, -1 } } } } }, 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 { "0" } }, { 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 { "2", "3 1 3 4 hydrophobe", "3 2 5 6 hydrophobe" } } }, count { heavy-atom 6, 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 } } }