PC-Compounds ::= { { id { id cid 56604826 }, 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 }, element { cl, f, f, f, f, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 8, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 17, 17, 18, 18 }, aid2 { 16, 19, 19, 19, 21, 9, 16, 20, 9, 10, 20, 22, 11, 13, 14, 15, 23, 15, 16, 19, 17, 25, 18, 26, 24, 21, 27, 21, 28 }, order { single, single, single, single, single, double, single, triple, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 20, below 22, 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, 27, 28 }, conformers { { x { { 21663, 10, -4 }, { 48324, 10, -4 }, { 48401, 10, -4 }, { 41116, 10, -4 }, { -51817, 10, -4 }, { 5536, 10, -4 }, { -14814, 10, -4 }, { -12069, 10, -4 }, { 2111, 10, -4 }, { -22616, 10, -4 }, { 10563, 10, -4 }, { 27244, 10, -4 }, { -26331, 10, -4 }, { -28767, 10, -4 }, { 23353, 10, -4 }, { 18046, 10, -4 }, { -36197, 10, -4 }, { -38633, 10, -4 }, { 40959, 10, -4 }, { -13726, 10, -4 }, { -42348, 10, -4 }, { -13359, 10, -4 }, { 7471, 10, -4 }, { 3011, 10, -3 }, { -21618, 10, -4 }, { -25996, 10, -4 }, { -39089, 10, -4 }, { -43394, 10, -4 } }, y { { 8218, 10, -4 }, { 608, 10, -3 }, { 1149, 10, -4 }, { 20489, 10, -4 }, { 24331, 10, -4 }, { -3429, 10, -4 }, { -3636, 10, -3 }, { -14508, 10, -4 }, { -8775, 10, -4 }, { -4205, 10, -4 }, { -9321, 10, -4 }, { 1548, 10, -4 }, { 4328, 10, -4 }, { -3097, 10, -4 }, { -4038, 10, -4 }, { 1606, 10, -4 }, { 13967, 10, -4 }, { 6541, 10, -4 }, { 7196, 10, -4 }, { -26795, 10, -4 }, { 15072, 10, -4 }, { -1807, 10, -3 }, { -13691, 10, -4 }, { -4382, 10, -4 }, { 3589, 10, -4 }, { -9423, 10, -4 }, { 20614, 10, -4 }, { 7441, 10, -4 } }, z { { -23671, 10, -4 }, { 12173, 10, -4 }, { -9004, 10, -4 }, { -2427, 10, -4 }, { -2565, 10, -4 }, { -7254, 10, -4 }, { -8969, 10, -4 }, { 5822, 10, -4 }, { 4682, 10, -4 }, { 3596, 10, -4 }, { 15647, 10, -4 }, { 2153, 10, -4 }, { 13986, 10, -4 }, { -8875, 10, -4 }, { 14276, 10, -4 }, { -821, 10, -3 }, { 11908, 10, -4 }, { -10954, 10, -4 }, { 731, 10, -4 }, { -2484, 10, -4 }, { -562, 10, -4 }, { 16161, 10, -4 }, { 25079, 10, -4 }, { 22774, 10, -4 }, { 23752, 10, -4 }, { -17258, 10, -4 }, { 19994, 10, -4 }, { -20674, 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 "035FB89A00000001" }, { 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 { 427961, 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 { 20298, 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 { "10498660 4 18201717315261079409", "11089746 13 18335972130298223472", "11370993 144 14562798920329221937", "11640471 11 18260261962648060275", "12363563 72 8790592707190726521", "12403259 118 17676214571929515397", "12500047 106 18343862242718695986", "12670546 177 16343701015062622193", "12788726 201 18192135217496708443", "12892183 10 15068900785869234073", "13583140 156 17095241441042889817", "13675066 3 17749114408811102296", "1420 369 9583515429945462257", "14251764 38 18123463053893464280", "14576447 43 12967126095103966788", "15188451 53 13696454174633496009", "15209294 21 18114174281082758912", "15238133 3 16153993426252590412", "15342168 16 18335980857887923357", "1601671 61 16950289494701251084", "17349148 13 13830140477296246278", "1741750 31 18411983567885883427", "18222031 100 10953754334535933185", "193927 3 11239995689473181497", "19433438 38 16056882420446447741", "20645477 56 18271820067433850443", "20671657 53 13398627229974397763", "20739085 24 16878224161121718952", "21524375 3 18260832592340740291", "21713013 43 14117218560999132401", "21756936 100 17098368533695681924", "22393880 68 14189298110398057816", "22907989 373 17914894472716612047", "23402539 116 18059852848745599056", "23557571 272 18058175096848680414", "23559900 14 18059864961265497790", "2871803 45 13973960995628272717", "314173 85 10809346641885966019", "3472631 163 18271803502241271205", "4028521 119 17989203720644883985", "465052 167 9510588161782813761", "474 4 18267582404124146731", "5104073 3 17386000728383173536", "633830 44 17603872251793243918", "7615 1 17679588002167429086", "7832392 63 18187645842657531678", "90316 7 10881677967196376287" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39498, 10, -2 }, { 939, 10, -2 }, { 238, 10, -2 }, { 163, 10, -2 }, { 228, 10, -2 }, { 173, 10, -2 }, { 28, 10, -2 }, { -72, 10, -1 }, { -13, 10, -2 }, { -214, 10, -2 }, { 63, 10, -2 }, { 56, 10, -2 }, { -13, 10, -2 }, { -79, 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 { 846516, 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 { 2212, 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, 13, 11, 16, 9, 10, 8, 15, 14, 5, 7, 6, 12, 2, 4, 3 } } } } }, 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 { "27", "1 -0.18", "10 -0.14", "11 -0.15", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.49", "17 -0.15", "18 -0.15", "19 1.16", "2 -0.34", "20 0.36", "21 0.19", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.34", "4 -0.34", "5 -0.19", "6 -0.62", "7 -0.56", "8 0.49", "9 0.17" } }, { 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 { "4", "1 6 acceptor", "1 7 acceptor", "6 10 13 14 17 18 21 rings", "6 6 9 11 12 15 16 rings" } } }, count { heavy-atom 21, 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 } } }