PC-Compounds ::= { { id { id cid 56851824 }, 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 }, element { f, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 16, 16, 17 }, aid2 { 13, 7, 16, 15, 18, 6, 7, 15, 19, 8, 9, 10, 11, 20, 12, 21, 14, 22, 13, 23, 13, 24, 17, 25, 17, 18, 26 }, order { single, single, double, triple, triple, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 15, below 19, 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, 20, 21, 22, 23, 24, 25, 26 }, conformers { { x { { -46638, 10, -4 }, { 14809, 10, -4 }, { 72, 10, -3 }, { 32721, 10, -4 }, { -1883, 10, -4 }, { -13759, 10, -4 }, { 11139, 10, -4 }, { -19942, 10, -4 }, { -18683, 10, -4 }, { 18374, 10, -4 }, { -3105, 10, -3 }, { -29792, 10, -4 }, { -35975, 10, -4 }, { 3013, 10, -3 }, { -532, 10, -4 }, { 26292, 10, -4 }, { 34235, 10, -4 }, { 29836, 10, -4 }, { -3606, 10, -4 }, { -16209, 10, -4 }, { -14013, 10, -4 }, { 15122, 10, -4 }, { -35865, 10, -4 }, { -33605, 10, -4 }, { 36082, 10, -4 }, { 43398, 10, -4 } }, y { { 18563, 10, -4 }, { 2118, 10, -4 }, { -28984, 10, -4 }, { 28015, 10, -4 }, { -15394, 10, -4 }, { -6386, 10, -4 }, { -8169, 10, -4 }, { -3589, 10, -4 }, { -754, 10, -4 }, { -124, 10, -2 }, { 4836, 10, -4 }, { 7671, 10, -4 }, { 10465, 10, -4 }, { -5633, 10, -4 }, { -23053, 10, -4 }, { 8453, 10, -4 }, { 5004, 10, -4 }, { 19237, 10, -4 }, { -23153, 10, -4 }, { -7896, 10, -4 }, { -2535, 10, -4 }, { -20702, 10, -4 }, { 7019, 10, -4 }, { 12096, 10, -4 }, { -8643, 10, -4 }, { 10339, 10, -4 } }, z { { 2454, 10, -4 }, { -3503, 10, -4 }, { -2184, 10, -3 }, { -15873, 10, -4 }, { 794, 10, -4 }, { 1233, 10, -4 }, { 4463, 10, -4 }, { 1342, 10, -3 }, { -10541, 10, -4 }, { 15497, 10, -4 }, { 13834, 10, -4 }, { -10127, 10, -4 }, { 2061, 10, -4 }, { 18553, 10, -4 }, { -11943, 10, -4 }, { -223, 10, -4 }, { 10593, 10, -4 }, { -885, 10, -3 }, { 8415, 10, -4 }, { 22674, 10, -4 }, { -20183, 10, -4 }, { 21671, 10, -4 }, { 2332, 10, -3 }, { -19283, 10, -4 }, { 27122, 10, -4 }, { 12906, 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 "03637D7000000001" }, { 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 { 388954, 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 { 25373, 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 { "10366900 7 16877664547693229249", "11640471 11 18266444563865238808", "12633257 1 17095514089376920304", "12788726 201 17979906438972436863", "13083527 12 17027997655225259179", "13583140 156 17458335321793573011", "14004458 79 17198233935977524182", "14181834 199 17487052250133891174", "14251764 38 17897152525843369213", "15342168 16 18409737244567080541", "15534591 1 18046639072848390172", "15906896 17 18268700795859216555", "16752209 62 17986941045747444439", "16945 1 18114732729499107746", "17357990 137 18412259545441286810", "1813 80 17410504182105219694", "20626108 58 12606847938888199180", "21033648 29 15647319819995252589", "21475661 188 17607797310604676973", "21524375 3 18412819205217988571", "21756936 100 17753345458805262708", "23419403 2 17112765444292227202", "23557571 272 15912466048131714845", "23598291 2 18262511623800114838", "4409770 3 15603999800247366039", "474 4 18338235956020162201", "621550 5 15576113153457529186", "7364860 26 17058081091587317407", "7615 1 17974546281653743810", "81228 2 17341522308426111007", "88987 49 17844237643834220362" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 34821, 10, -2 }, { 686, 10, -2 }, { 248, 10, -2 }, { 183, 10, -2 }, { 243, 10, -2 }, { 2, 10, -2 }, { 23, 10, -2 }, { 546, 10, -2 }, { -155, 10, -2 }, { -112, 10, -2 }, { 171, 10, -2 }, { -5, 10, -1 }, { -69, 10, -2 }, { -145, 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 { 751462, 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 { 189, 10, 0 } } } } }, 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, 17, 14, 9, 7, 3, 12, 2, 4, 16, 10, 8, 13, 6, 5, 15, 11 } } } } }, 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 { "25", "1 -0.19", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.19", "14 -0.15", "15 0.36", "16 0.38", "17 -0.15", "18 0.48", "2 -0.62", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.56", "4 -0.56", "5 0.49", "6 -0.14", "7 0.17", "8 -0.15", "9 -0.15" } }, { 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 { 2, 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 { "5", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 2 7 10 14 16 17 rings", "6 6 8 9 11 12 13 rings" } } }, count { heavy-atom 18, 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 2 } } }