PC-Compounds ::= { { id { id cid 71174333 }, 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, 29, 30 }, element { o, o, o, o, o, o, n, c, c, c, c, c, c, c, c, 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, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15 }, aid2 { 11, 12, 8, 24, 10, 25, 12, 26, 13, 27, 14, 9, 14, 23, 9, 10, 16, 12, 17, 11, 18, 13, 19, 20, 21, 22, 15, 28, 29, 30 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 9, bottom 10, below 16, parity any, type tetrahedral }, tetrahedral { center 9, above 7, top 8, bottom 12, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 8, bottom 11, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 13, below 19, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 4, bottom 9, below 20, parity clockwise, 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, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, conformers { { x { { -11931, 10, -4 }, { -2829, 10, -4 }, { -17307, 10, -4 }, { 4726, 10, -4 }, { -3837, 10, -3 }, { 36242, 10, -4 }, { 16377, 10, -4 }, { 1546, 10, -4 }, { 8405, 10, -4 }, { -10254, 10, -4 }, { -19511, 10, -4 }, { -1958, 10, -4 }, { -30379, 10, -4 }, { 29641, 10, -4 }, { 35602, 10, -4 }, { 862, 10, -3 }, { 15263, 10, -4 }, { -6254, 10, -4 }, { -24408, 10, -4 }, { -6821, 10, -4 }, { -25983, 10, -4 }, { -36764, 10, -4 }, { 11801, 10, -4 }, { 5021, 10, -4 }, { -11001, 10, -4 }, { -779, 10, -4 }, { -45193, 10, -4 }, { 29394, 10, -4 }, { 45626, 10, -4 }, { 36266, 10, -4 } }, y { { 11968, 10, -4 }, { -19208, 10, -4 }, { -23763, 10, -4 }, { 23228, 10, -4 }, { 13553, 10, -4 }, { -6271, 10, -4 }, { 4264, 10, -4 }, { -13319, 10, -4 }, { 68, 10, -4 }, { -11461, 10, -4 }, { -67, 10, -4 }, { 10797, 10, -4 }, { 2913, 10, -4 }, { 697, 10, -4 }, { 6603, 10, -4 }, { -20467, 10, -4 }, { -1083, 10, -4 }, { -9013, 10, -4 }, { -2517, 10, -4 }, { 8128, 10, -4 }, { 6096, 10, -4 }, { -5809, 10, -4 }, { 9705, 10, -4 }, { -20523, 10, -4 }, { -30515, 10, -4 }, { 28482, 10, -4 }, { 15297, 10, -4 }, { 4131, 10, -4 }, { 2532, 10, -4 }, { 17469, 10, -4 } }, z { { -1074, 10, -4 }, { -1677, 10, -3 }, { 6233, 10, -4 }, { -13244, 10, -4 }, { 6098, 10, -4 }, { -2151, 10, -4 }, { 3865, 10, -4 }, { -4503, 10, -4 }, { -748, 10, -3 }, { 5147, 10, -4 }, { 648, 10, -4 }, { -11223, 10, -4 }, { 10937, 10, -4 }, { 5511, 10, -4 }, { 18007, 10, -4 }, { -12, 10, -3 }, { -15973, 10, -4 }, { 15071, 10, -4 }, { -8871, 10, -4 }, { -20692, 10, -4 }, { 20448, 10, -4 }, { 12637, 10, -4 }, { 11126, 10, -4 }, { -22357, 10, -4 }, { 9266, 10, -4 }, { -19294, 10, -4 }, { 12803, 10, -4 }, { 26666, 10, -4 }, { 19594, 10, -4 }, { 16972, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043E08BD00000001" }, { 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 { 300228, 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 { 6096, 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 { "11132069 177 18410285900230777432", "11680611 10 17825971465567439035", "12119455 92 18058722511884176199", "12251169 10 18335423495006504784", "12423570 1 11307205558229495111", "13024252 1 16444164474871428286", "13172582 1 18333740112803080301", "13296909 8 17988073529785955739", "13380536 53 18263654986611297492", "13571099 52 17489309672175259089", "15375462 189 17095243648508594912", "15852999 172 18272663315838420267", "16945 1 18260545614956782181", "187816 3 10447920681261444576", "20388701 513 17897449393628953021", "20511035 2 18194133025464529381", "20653085 51 15626219147896211136", "23382010 3 11743253117798822593", "23388829 49 17619056674364650924", "23402539 116 18341040913594455111", "23419403 2 15870511690988387607", "2748010 2 17901115122540737181", "3250762 1 17252862758902128893", "4175511 71 17968108541714166620", "68419 9 17764878282895992932", "81228 2 18123446509678881214", "90316 7 17968085409062663980" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 2685, 10, -1 }, { 53, 10, -1 }, { 195, 10, -2 }, { 141, 10, -2 }, { 191, 10, -2 }, { 35, 10, -2 }, { 3, 10, -2 }, { -125, 10, -2 }, { -318, 10, -2 }, { -93, 10, -2 }, { 55, 10, -2 }, { 43, 10, -2 }, { -16, 10, -2 }, { 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 { 534759, 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 { 1563, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 33, 7, 23, 15, 34, 30, 25, 31, 12, 9, 14, 29, 32, 5, 20, 27, 24, 22, 3, 35, 17, 2, 16, 4, 36, 18, 26, 21, 10, 6, 11, 19, 28, 13, 8 } } } } }, 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 { "20", "1 -0.56", "10 0.28", "11 0.28", "12 0.56", "13 0.28", "14 0.57", "15 0.06", "2 -0.68", "23 0.37", "24 0.4", "25 0.4", "26 0.4", "27 0.4", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.73", "8 0.28", "9 0.3" } }, { 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 { 42, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 1 8 9 10 11 12 rings" } } }, count { heavy-atom 15, atom-chiral 5, atom-chiral-def 3, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }