PC-Compounds ::= { { id { id cid 9265 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { c, 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, 7, 7 }, aid2 { 2, 3, 8, 9, 4, 10, 11, 5, 12, 13, 6, 14, 15, 7, 16, 17, 7, 18, 19, 20, 21 }, order { 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 }, conformers { { x { { 3044, 10, -4 }, { -9549, 10, -4 }, { 15245, 10, -4 }, { -17489, 10, -4 }, { 15247, 10, -4 }, { -9546, 10, -4 }, { 3049, 10, -4 }, { 5268, 10, -4 }, { 1415, 10, -4 }, { -7002, 10, -4 }, { -16227, 10, -4 }, { 16326, 10, -4 }, { 24208, 10, -4 }, { -2413, 10, -3 }, { -24138, 10, -4 }, { 16331, 10, -4 }, { 24212, 10, -4 }, { -7, 10, -1 }, { -16219, 10, -4 }, { 5275, 10, -4 }, { 1418, 10, -4 } }, y { { 15024, 10, -4 }, { 12353, 10, -4 }, { 752, 10, -3 }, { -3, 10, -4 }, { -7516, 10, -4 }, { -12355, 10, -4 }, { -15023, 10, -4 }, { 25749, 10, -4 }, { 12874, 10, -4 }, { 11669, 10, -4 }, { 2102, 10, -3 }, { 9387, 10, -4 }, { 11734, 10, -4 }, { -2674, 10, -4 }, { 2663, 10, -4 }, { -9381, 10, -4 }, { -11728, 10, -4 }, { -11665, 10, -4 }, { -21024, 10, -4 }, { -25747, 10, -4 }, { -12877, 10, -4 } }, z { { -4042, 10, -4 }, { 4139, 10, -4 }, { 1272, 10, -4 }, { 2, 10, -4 }, { -1271, 10, -4 }, { -4141, 10, -4 }, { 404, 10, -3 }, { -3343, 10, -4 }, { -14664, 10, -4 }, { 1479, 10, -3 }, { 3255, 10, -4 }, { 12029, 10, -4 }, { -3451, 10, -4 }, { 8325, 10, -4 }, { -8315, 10, -4 }, { -12028, 10, -4 }, { 3454, 10, -4 }, { -14791, 10, -4 }, { -326, 10, -3 }, { 3339, 10, -4 }, { 14662, 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 "0000243100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 59748, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, 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 { "16714656 1 18051705343003295150", "18185500 45 18410851079314345391", "20096714 4 18411421669993610691", "21040471 1 18338518654571980608", "241688 4 18410010992327504384", "29004967 10 18041005028838046329" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 14406, 10, -2 }, { 2, 10, 0 }, { 186, 10, -2 }, { 72, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 3, 10, -2 }, { 0, 10, 0 }, { -3, 10, -2 }, { 0, 10, 0 }, { -15, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 268013, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 882, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "0" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 14, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "1", "7 1 2 3 4 5 6 7 rings" } } }, 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 } } }