PC-Compounds ::= { { id { id cid 61021 }, 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, 25, 26, 27, 28 }, element { o, o, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 5, 6, 5, 7, 6, 8, 7, 8, 9, 13, 10, 14, 11, 15, 12, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28 }, order { single, single, single, single, single, single, single, 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, 25, 26, 27, 28 }, conformers { { x { { -11879, 10, -4 }, { -11846, 10, -4 }, { 11845, 10, -4 }, { 11879, 10, -4 }, { -17312, 10, -4 }, { -32, 10, -4 }, { 32, 10, -4 }, { 17312, 10, -4 }, { -32109, 10, -4 }, { -69, 10, -4 }, { 7, 10, -3 }, { 32109, 10, -4 }, { -16617, 10, -4 }, { -31, 10, -4 }, { 33, 10, -4 }, { 16614, 10, -4 }, { -37126, 10, -4 }, { -371, 10, -2 }, { -33398, 10, -4 }, { 8843, 10, -4 }, { -9008, 10, -4 }, { -71, 10, -4 }, { -8841, 10, -4 }, { 901, 10, -3 }, { 7, 10, -3 }, { 334, 10, -2 }, { 37125, 10, -4 }, { 371, 10, -2 } }, y { { 11884, 10, -4 }, { -11944, 10, -4 }, { 11944, 10, -4 }, { -11884, 10, -4 }, { -34, 10, -4 }, { 16564, 10, -4 }, { -16564, 10, -4 }, { 35, 10, -4 }, { -57, 10, -4 }, { 31724, 10, -4 }, { -31724, 10, -4 }, { 58, 10, -4 }, { -29, 10, -4 }, { 14338, 10, -4 }, { -14337, 10, -4 }, { 27, 10, -4 }, { 8863, 10, -4 }, { -8988, 10, -4 }, { -65, 10, -4 }, { 36163, 10, -4 }, { 36118, 10, -4 }, { 34509, 10, -4 }, { -36162, 10, -4 }, { -36116, 10, -4 }, { -3451, 10, -3 }, { 66, 10, -4 }, { -8864, 10, -4 }, { 8988, 10, -4 } }, z { { 3104, 10, -4 }, { 3091, 10, -4 }, { 3092, 10, -4 }, { 3108, 10, -4 }, { -2477, 10, -4 }, { -3259, 10, -4 }, { -326, 10, -3 }, { -2475, 10, -4 }, { 12, 10, -2 }, { -1661, 10, -4 }, { -1662, 10, -4 }, { 1198, 10, -4 }, { -1343, 10, -3 }, { -14006, 10, -4 }, { -14006, 10, -4 }, { -13429, 10, -4 }, { -2686, 10, -4 }, { -2695, 10, -4 }, { 12086, 10, -4 }, { -6213, 10, -4 }, { -6203, 10, -4 }, { 8942, 10, -4 }, { -6215, 10, -4 }, { -6204, 10, -4 }, { 8941, 10, -4 }, { 12084, 10, -4 }, { -2688, 10, -4 }, { -2699, 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 "0000EE5D00000001" }, { 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 { 280095, 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 { 2044, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "14251717 144 18411414042812175215", "161256 15 17981338789079578079", "16945 1 18410575084663078913", "193761 8 17689998938125369389", "19973954 147 17690277531358586870", "20511035 2 17769936001987152396", "20645476 183 17750533925583350646", "21501502 16 17762338015735230333", "23402539 116 18271794740169961630", "23419403 2 15592645345256017981", "23552423 10 17831588573788628775", "241688 4 17977954479499177905", "2748010 2 18410856563934756973", "66348 1 18410573989446418505" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 22348, 10, -2 }, { 341, 10, -2 }, { 332, 10, -2 }, { 65, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -3, 10, -2 }, { 0, 10, 0 }, { 29, 10, -2 }, { 0, 10, 0 }, { -28, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 428576, 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 { 1348, 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, 3, 2 } } } } }, 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 { "8", "1 -0.56", "2 -0.56", "3 -0.56", "4 -0.56", "5 0.56", "6 0.56", "7 0.56", "8 0.56" } }, { 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 { 16, 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 { "4", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor" } } }, count { heavy-atom 12, 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 } } }