PC-Compounds ::= { { id { id cid 70685760 }, 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, 37 }, element { o, o, o, o, o, c, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 10, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23 }, aid2 { 6, 8, 12, 19, 11, 35, 17, 22, 37, 9, 14, 15, 8, 11, 13, 16, 13, 24, 11, 12, 17, 16, 25, 26, 27, 28, 29, 30, 31, 32, 18, 19, 20, 21, 23, 33, 22, 34, 23, 36 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, 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, 37 }, conformers { { x { { -33276, 10, -4 }, { 1371, 10, -3 }, { -10103, 10, -4 }, { 15845, 10, -4 }, { 60993, 10, -4 }, { -46178, 10, -4 }, { -22062, 10, -4 }, { -21957, 10, -4 }, { -45996, 10, -4 }, { 2152, 10, -4 }, { -9943, 10, -4 }, { 2256, 10, -4 }, { -3473, 10, -3 }, { -53403, 10, -4 }, { -53568, 10, -4 }, { -9827, 10, -4 }, { 15006, 10, -4 }, { 27162, 10, -4 }, { 25805, 10, -4 }, { 39831, 10, -4 }, { 3721, 10, -3 }, { 49884, 10, -4 }, { 51188, 10, -4 }, { -55526, 10, -4 }, { -35049, 10, -4 }, { -63653, 10, -4 }, { -48026, 10, -4 }, { -53789, 10, -4 }, { -48312, 10, -4 }, { -63825, 10, -4 }, { -53959, 10, -4 }, { -9807, 10, -4 }, { 41056, 10, -4 }, { 36169, 10, -4 }, { -1115, 10, -4 }, { 61045, 10, -4 }, { 5825, 10, -3 } }, y { { -14401, 10, -4 }, { -14282, 10, -4 }, { 27893, 10, -4 }, { 2657, 10, -3 }, { -17866, 10, -4 }, { -7922, 10, -4 }, { 7219, 10, -4 }, { -6746, 10, -4 }, { 7182, 10, -4 }, { 722, 10, -3 }, { 14237, 10, -4 }, { -671, 10, -3 }, { 14335, 10, -4 }, { -12866, 10, -4 }, { -12899, 10, -4 }, { -13697, 10, -4 }, { 14377, 10, -4 }, { 6096, 10, -4 }, { -7783, 10, -4 }, { 11992, 10, -4 }, { -15841, 10, -4 }, { -9999, 10, -4 }, { 3891, 10, -4 }, { 12418, 10, -4 }, { 25161, 10, -4 }, { -9049, 10, -4 }, { -9785, 10, -4 }, { -23821, 10, -4 }, { -9844, 10, -4 }, { -9083, 10, -4 }, { -23854, 10, -4 }, { -24574, 10, -4 }, { 22786, 10, -4 }, { -26666, 10, -4 }, { 31504, 10, -4 }, { 8466, 10, -4 }, { -27197, 10, -4 } }, z { { 53, 10, -4 }, { 34, 10, -4 }, { 0, 10, 0 }, { -14, 10, -4 }, { -22, 10, -4 }, { -29, 10, -4 }, { 26, 10, -4 }, { 4, 10, -3 }, { -3, 10, -4 }, { 18, 10, -4 }, { 16, 10, -4 }, { 34, 10, -4 }, { 23, 10, -4 }, { -12618, 10, -4 }, { 12447, 10, -4 }, { 49, 10, -4 }, { 2, 10, -4 }, { -6, 10, -4 }, { 1, 10, -3 }, { -24, 10, -4 }, { 8, 10, -4 }, { -13, 10, -4 }, { -32, 10, -4 }, { -13, 10, -4 }, { 37, 10, -4 }, { -13242, 10, -4 }, { -21667, 10, -4 }, { -1285, 10, -3 }, { 21575, 10, -4 }, { 12947, 10, -4 }, { 12646, 10, -4 }, { 61, 10, -4 }, { -36, 10, -4 }, { 21, 10, -4 }, { 16, 10, -4 }, { -49, 10, -4 }, { -8, 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 "0436944000000001" }, { 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 { 769449, 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 { 50833, 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 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18202558497106314118", "21236236 1 18340769252317185905", "21267235 1 18410582768802975442", "21279426 13 18336826381675412748", "21682296 61 18271251508401236398", "21709351 56 18334288756468488949", "221490 88 18263369251216998099", "22182313 1 18191562298443852652", "23402539 116 18343295955659724743", "23522609 53 18124348031625294985", "23559900 14 18339071683325424465", "2871803 45 18260542320949059130", "3004659 81 18187365407532418054", "314194 84 18413389856016214043", "335352 9 18410573947182879413", "350125 39 18411421712938385737", "4073 2 18113344119285323739", "4214541 1 18410575046166953601", "465052 167 18341337776658252614", "5104073 3 18411981338681748016", "5283173 99 18114733833617153997", "7495541 125 17846491552313259568", "8863177 126 17896897649509146627", "9709674 26 18263647427653706531" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44398, 10, -2 }, { 126, 10, -1 }, { 228, 10, -2 }, { 74, 10, -2 }, { 141, 10, -2 }, { 92, 10, -2 }, { 0, 10, 0 }, { -575, 10, -2 }, { -2, 10, -2 }, { 37, 10, -2 }, { 0, 10, 0 }, { -79, 10, -2 }, { -18, 10, -2 }, { 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 { 1007304, 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 { 2323, 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 } } } } }, 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 { "29", "1 -0.36", "10 0.09", "11 0.08", "12 0.08", "13 -0.18", "16 -0.15", "17 0.4", "18 0.09", "19 0.08", "2 -0.17", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.15", "24 0.15", "25 0.15", "3 -0.53", "32 0.15", "33 0.15", "34 0.15", "35 0.45", "36 0.15", "37 0.45", "4 -0.57", "5 -0.53", "6 0.42", "7 0.03", "8 0.08", "9 -0.29" } }, { 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, -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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "3 6 14 15 hydrophobe", "6 1 6 7 8 9 13 rings", "6 18 19 20 21 22 23 rings", "6 2 10 12 17 18 19 rings", "6 7 8 10 11 12 16 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 24 } } }