PC-Compounds ::= { { id { id cid 4033 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { cl, cl, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8 }, aid2 { 7, 8, 4, 5, 6, 7, 9, 10, 8, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, order { 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 }, conformers { { x { { 39109, 10, -4 }, { -39089, 10, -4 }, { 6, 10, -4 }, { 12021, 10, -4 }, { -12005, 10, -4 }, { -47, 10, -4 }, { 2443, 10, -3 }, { -24426, 10, -4 }, { 12406, 10, -4 }, { 11866, 10, -4 }, { -11928, 10, -4 }, { -12294, 10, -4 }, { -843, 10, -3 }, { -279, 10, -4 }, { 8512, 10, -4 }, { 25704, 10, -4 }, { 24592, 10, -4 }, { -24608, 10, -4 }, { -25684, 10, -4 } }, y { { 6408, 10, -4 }, { 6512, 10, -4 }, { -236, 10, -3 }, { 4978, 10, -4 }, { 5033, 10, -4 }, { -15697, 10, -4 }, { -2359, 10, -4 }, { -2516, 10, -4 }, { 6322, 10, -4 }, { 14983, 10, -4 }, { 149, 10, -2 }, { 6688, 10, -4 }, { -21807, 10, -4 }, { -15341, 10, -4 }, { -21765, 10, -4 }, { -12265, 10, -4 }, { -3248, 10, -4 }, { -3963, 10, -4 }, { -12178, 10, -4 } }, z { { 1519, 10, -4 }, { 1363, 10, -4 }, { -2536, 10, -4 }, { 1422, 10, -4 }, { 1334, 10, -4 }, { 3463, 10, -4 }, { -3426, 10, -4 }, { -3139, 10, -4 }, { 12315, 10, -4 }, { -3088, 10, -4 }, { -347, 10, -3 }, { 12188, 10, -4 }, { 6, 10, -4 }, { 14418, 10, -4 }, { 403, 10, -4 }, { 94, 10, -3 }, { -14334, 10, -4 }, { -13987, 10, -4 }, { 176, 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 "00000FC100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 114375, 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 { "10219947 1 17749111071426353909", "11062470 55 17203328918331043924", "12932764 1 16370714972058536605", "14325111 11 18410011039498323878", "14390081 3 18413106139272075809", "20711985 327 8718825418176412787", "21293036 1 18343582953579333884", "23235685 24 18335415772665647937", "366044 4 18409729573338648042", "5460574 1 8214146252606604012" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 16339, 10, -2 }, { 668, 10, -2 }, { 112, 10, -2 }, { 68, 10, -2 }, { 1, 10, -2 }, { 39, 10, -2 }, { -1, 10, -2 }, { -24, 10, -1 }, { -1, 10, -1 }, { -1, 10, -2 }, { -12, 10, -2 }, { 1, 10, -2 }, { 2, 10, -2 }, { 1, 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 { 27366, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1125, 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 { 1, 14, 16, 4, 12, 10, 8, 13, 15, 9, 11, 5, 3, 6, 7, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 -0.29", "2 -0.29", "3 -0.81", "4 0.27", "5 0.27", "6 0.27", "7 0.29", "8 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 { 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 { "1", "1 3 cation" } } }, 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 } } }