PC-Compounds ::= { { id { id cid 71195530 }, 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 }, element { f, f, f, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13 }, aid2 { 14, 14, 14, 8, 10, 15, 7, 8, 16, 17, 11, 18, 19, 9, 12, 15, 13, 14, 20, 21, 22, 13, 23, 24 }, order { single, single, single, single, double, triple, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -32517, 10, -4 }, { -3782, 10, -3 }, { -30288, 10, -4 }, { -4741, 10, -4 }, { 35307, 10, -4 }, { 18555, 10, -4 }, { 2621, 10, -3 }, { 7823, 10, -4 }, { 10949, 10, -4 }, { -1463, 10, -3 }, { 37323, 10, -4 }, { 508, 10, -4 }, { -12555, 10, -4 }, { -28514, 10, -4 }, { 2439, 10, -3 }, { 25426, 10, -4 }, { 14027, 10, -4 }, { 19269, 10, -4 }, { 30596, 10, -4 }, { 44658, 10, -4 }, { 33306, 10, -4 }, { 42533, 10, -4 }, { 2387, 10, -4 }, { -20703, 10, -4 } }, y { { -8936, 10, -4 }, { 5751, 10, -4 }, { -13776, 10, -4 }, { -6964, 10, -4 }, { 20027, 10, -4 }, { -11836, 10, -4 }, { -16474, 10, -4 }, { -1976, 10, -4 }, { 11246, 10, -4 }, { 1748, 10, -4 }, { -26242, 10, -4 }, { 19906, 10, -4 }, { 15146, 10, -4 }, { -3713, 10, -4 }, { 16092, 10, -4 }, { -7616, 10, -4 }, { -20588, 10, -4 }, { -21308, 10, -4 }, { -7994, 10, -4 }, { -21595, 10, -4 }, { -35133, 10, -4 }, { -29475, 10, -4 }, { 30382, 10, -4 }, { 21892, 10, -4 } }, z { { 11781, 10, -4 }, { -335, 10, -3 }, { -9243, 10, -4 }, { 3042, 10, -4 }, { 873, 10, -4 }, { 6516, 10, -4 }, { -5939, 10, -4 }, { 3178, 10, -4 }, { 461, 10, -4 }, { 33, 10, -4 }, { -2436, 10, -4 }, { -2592, 10, -4 }, { -283, 10, -3 }, { -184, 10, -4 }, { 689, 10, -4 }, { 13954, 10, -4 }, { 11363, 10, -4 }, { -12928, 10, -4 }, { -11304, 10, -4 }, { 4229, 10, -4 }, { 2528, 10, -4 }, { -11502, 10, -4 }, { -4813, 10, -4 }, { -5219, 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 "043E5B8A00000001" }, { 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 { 202895, 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 { 20297, 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 { "10989021 7 18339643335098390914", "12138202 78 18410012122204765260", "12932764 1 17632292432194539969", "13140716 1 18266181638610018041", "13296908 3 18334577949448520083", "13380535 76 18191019204482209298", "14252887 29 18261685877577102473", "14576447 43 17912629491885795855", "15219456 202 18335139808142638049", "15442244 35 18269276763794714985", "15536298 74 18413669102152571048", "161256 15 18408323263780973020", "16945 1 18265899248805220945", "18186145 218 17603584106204697927", "20588541 1 18262520436793580648", "20645477 70 18410282614960773271", "20711985 365 18269272357416725469", "20871998 22 18410013217099451584", "20871999 31 17974851670649610844", "21501502 16 18341056211708800592", "221490 88 18408329873698828762", "22213442 358 18268427924202484190", "2334 1 18408038507059052953", "23552423 10 18261109634425748856", "23557571 272 17313094285292551173", "23559900 14 17691397517982342354", "2748010 2 18334847286483928268", "3071541 250 18339369565393171092", "5493415 88 18267018354590428242", "581208 293 18340200903431585416", "5902787 121 18192144898404935394", "7364860 26 18341891888080363168", "81228 2 17549825482561623800", "81539 233 18261953072056760836" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 27691, 10, -2 }, { 617, 10, -2 }, { 255, 10, -2 }, { 78, 10, -2 }, { 106, 10, -2 }, { 25, 10, -2 }, { -4, 10, -2 }, { -286, 10, -2 }, { 38, 10, -2 }, { -258, 10, -2 }, { 23, 10, -2 }, { 18, 10, -2 }, { -2, 10, -1 }, { 36, 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 { 57495, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1589, 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, 3, 2 } } } } }, 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 { "15", "1 -0.34", "10 0.17", "12 -0.15", "13 -0.15", "14 1.16", "15 0.48", "2 -0.34", "23 0.15", "24 0.15", "3 -0.34", "4 -0.62", "5 -0.56", "6 0.14", "8 0.17", "9 0.07" } }, { 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 11 hydrophobe", "1 4 acceptor", "1 5 acceptor", "6 4 8 9 10 12 13 rings" } } }, count { heavy-atom 15, 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 2 } } }