PC-Compounds ::= { { id { id cid 70481921 }, 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, 31, 32, 33, 34, 35, 36 }, element { i, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 12, 12, 13, 13, 14, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 14, 10, 31, 11, 15, 7, 11, 14, 15, 18, 30, 8, 12, 10, 13, 10, 11, 15, 16, 24, 17, 25, 26, 27, 17, 28, 29, 19, 20, 21, 32, 22, 33, 23, 34, 23, 35, 36 }, order { single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 44555, 10, -4 }, { 383, 10, -4 }, { 552, 10, -3 }, { -15181, 10, -4 }, { 24155, 10, -4 }, { -20452, 10, -4 }, { 29817, 10, -4 }, { 21621, 10, -4 }, { 2115, 10, -4 }, { 7362, 10, -4 }, { 10697, 10, -4 }, { 4342, 10, -3 }, { 27228, 10, -4 }, { 32749, 10, -4 }, { -12149, 10, -4 }, { 48814, 10, -4 }, { 40717, 10, -4 }, { -34615, 10, -4 }, { -41668, 10, -4 }, { -41508, 10, -4 }, { -55617, 10, -4 }, { -55456, 10, -4 }, { -6251, 10, -3 }, { 50245, 10, -4 }, { 21373, 10, -4 }, { 38483, 10, -4 }, { 2657, 10, -3 }, { 59317, 10, -4 }, { 4487, 10, -3 }, { -16136, 10, -4 }, { 2422, 10, -4 }, { -37031, 10, -4 }, { -36134, 10, -4 }, { -61122, 10, -4 }, { -60825, 10, -4 }, { -7337, 10, -3 } }, y { { 29537, 10, -4 }, { -19873, 10, -4 }, { 25614, 10, -4 }, { 14531, 10, -4 }, { 11834, 10, -4 }, { -1987, 10, -4 }, { -1102, 10, -4 }, { -11461, 10, -4 }, { 3356, 10, -4 }, { -8871, 10, -4 }, { 14563, 10, -4 }, { -3735, 10, -4 }, { -24205, 10, -4 }, { 22567, 10, -4 }, { 6022, 10, -4 }, { -16416, 10, -4 }, { -26657, 10, -4 }, { -2139, 10, -4 }, { 6462, 10, -4 }, { -10887, 10, -4 }, { 6315, 10, -4 }, { -11034, 10, -4 }, { -2433, 10, -4 }, { 3692, 10, -4 }, { -32526, 10, -4 }, { 19077, 10, -4 }, { 30781, 10, -4 }, { -18277, 10, -4 }, { -36541, 10, -4 }, { -8533, 10, -4 }, { -27404, 10, -4 }, { 13502, 10, -4 }, { -17643, 10, -4 }, { 13008, 10, -4 }, { -17846, 10, -4 }, { -2549, 10, -4 } }, z { { -5936, 10, -4 }, { -9153, 10, -4 }, { 4283, 10, -4 }, { -1362, 10, -3 }, { 4968, 10, -4 }, { 2318, 10, -4 }, { 2789, 10, -4 }, { -1956, 10, -4 }, { -2585, 10, -4 }, { -4611, 10, -4 }, { 2511, 10, -4 }, { 5283, 10, -4 }, { -409, 10, -3 }, { 994, 10, -3 }, { -5342, 10, -4 }, { 3115, 10, -4 }, { -1572, 10, -4 }, { 2297, 10, -4 }, { -612, 10, -3 }, { 10692, 10, -4 }, { -6139, 10, -4 }, { 10673, 10, -4 }, { 2256, 10, -4 }, { 9265, 10, -4 }, { -7911, 10, -4 }, { 18594, 10, -4 }, { 13729, 10, -4 }, { 5158, 10, -4 }, { -3297, 10, -4 }, { 8811, 10, -4 }, { -3356, 10, -4 }, { -12887, 10, -4 }, { 17298, 10, -4 }, { -12688, 10, -4 }, { 1721, 10, -3 }, { 2242, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0433780100000002" }, { 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 { 820143, 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 { 40621, 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 { "10 15 18336535085063382458", "10165383 225 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18261393321637736078", "8272917 22 18412265068790575348", "8863177 126 18261403281767694419", "9709674 26 18188777279162665851", "9999458 23 18334292076689191990" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45769, 10, -2 }, { 133, 10, -1 }, { 298, 10, -2 }, { 98, 10, -2 }, { 1693, 10, -2 }, { 38, 10, -2 }, { 0, 10, 0 }, { -76, 10, -2 }, { -163, 10, -2 }, { -559, 10, -2 }, { 26, 10, -2 }, { 28, 10, -2 }, { 14, 10, -2 }, { 88, 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 { 979401, 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 { 2579, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 12, 6, 3, 4, 11, 7, 9, 8, 10, 1, 5 } } } } }, 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 { "34", "1 -0.19", "10 0.05", "11 0.62", "12 -0.15", "13 -0.15", "14 0.49", "15 0.62", "16 -0.15", "17 -0.15", "18 0.12", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.15", "25 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.37", "31 0.45", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "5 -0.48", "6 -0.55", "7 0.12", "8 0.03", "9 0.03" } }, { 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 { 4, 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 { "8", "1 1 hydrophobe", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 18 19 20 21 22 23 rings", "6 5 7 8 9 10 11 rings", "6 7 8 12 13 16 17 rings" } } }, count { heavy-atom 23, 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 7 } } }