PC-Compounds ::= { { id { id cid 57646402 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, o, o, o, o, n, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8 }, aid2 { 9, 16, 9, 17, 9, 18, 10, 19, 10, 8, 14, 15, 8, 9, 11, 12, 10, 13 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 7, bottom 10, below 13, parity any, type tetrahedral } }, 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 { { -17685, 10, -4 }, { -9206, 10, -4 }, { -273, 10, -2 }, { 19143, 10, -4 }, { 21944, 10, -4 }, { 8045, 10, -4 }, { -5499, 10, -4 }, { 8566, 10, -4 }, { -15191, 10, -4 }, { 17182, 10, -4 }, { -4371, 10, -4 }, { -10458, 10, -4 }, { 13824, 10, -4 }, { 17423, 10, -4 }, { 2521, 10, -4 }, { -23781, 10, -4 }, { -15553, 10, -4 }, { -33155, 10, -4 }, { 24708, 10, -4 } }, y { { 1053, 10, -3 }, { -11131, 10, -4 }, { -6906, 10, -4 }, { -14786, 10, -4 }, { -21, 10, -3 }, { 19505, 10, -4 }, { 93, 10, -3 }, { 6492, 10, -4 }, { -1591, 10, -4 }, { -2835, 10, -4 }, { -8523, 10, -4 }, { 7823, 10, -4 }, { 7934, 10, -4 }, { 23471, 10, -4 }, { 25989, 10, -4 }, { 8333, 10, -4 }, { -12612, 10, -4 }, { -8543, 10, -4 }, { -20808, 10, -4 } }, z { { -7975, 10, -4 }, { -9726, 10, -4 }, { 4347, 10, -4 }, { 5804, 10, -4 }, { -11335, 10, -4 }, { 1279, 10, -4 }, { 1095, 10, -3 }, { 7941, 10, -4 }, { -918, 10, -4 }, { -367, 10, -4 }, { 16435, 10, -4 }, { 1793, 10, -3 }, { 17465, 10, -4 }, { 758, 10, -4 }, { 6877, 10, -4 }, { -15218, 10, -4 }, { -16935, 10, -4 }, { -3235, 10, -4 }, { 419, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036F9D4200000001" }, { 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 { 19323, 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 { 56144, 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 { "12897270 3 17749682890334358030", "15310529 11 18187649102179084694", "18185500 45 18343298150235233306", "23235685 24 17274830159369227294", "23552333 60 17988367082126157704", "23552423 10 18198053884002986127", "24536 1 17168410636466603327", "29004967 10 18410289216114185872", "369184 2 13254791317962701371", "5084963 1 15719933800748883641" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 17147, 10, -2 }, { 308, 10, -2 }, { 14, 10, -1 }, { 106, 10, -2 }, { 65, 10, -2 }, { 34, 10, -2 }, { 3, 10, -2 }, { -74, 10, -2 }, { 29, 10, -2 }, { -33, 10, -2 }, { 3, 10, -2 }, { -6, 10, -2 }, { -3, 10, -2 }, { 3, 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 { 326404, 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 { 1028, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 4, 8, 10, 5, 9, 3, 2, 7, 6 } } } } }, 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 { "15", "1 -0.68", "10 0.66", "14 0.36", "15 0.36", "16 0.4", "17 0.4", "18 0.4", "19 0.5", "2 -0.68", "3 -0.68", "4 -0.65", "5 -0.57", "6 -0.99", "8 0.33", "9 0.84" } }, { 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 { 3, 10, 0 } }, { 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "3 4 5 10 anion" } } }, count { heavy-atom 10, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }