PC-Compounds ::= { { id { id cid 57525050 }, 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, 38, 39, 40, 41, 42 }, element { o, n, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 8, 8, 9, 31, 4, 5, 8, 22, 6, 23, 24, 7, 25, 26, 7, 27, 28, 29, 30, 10, 32, 33, 11, 12, 14, 34, 15, 35, 14, 15, 16, 36, 37, 17, 18, 19, 38, 20, 39, 21, 40, 21, 41, 42 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, 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, 37, 38, 39, 40, 41, 42 }, conformers { { x { { -32918, 10, -4 }, { -26391, 10, -4 }, { -43639, 10, -4 }, { -5581, 10, -3 }, { -37229, 10, -4 }, { -53121, 10, -4 }, { -46417, 10, -4 }, { -33906, 10, -4 }, { -16142, 10, -4 }, { -2686, 10, -4 }, { 4507, 10, -4 }, { 2622, 10, -4 }, { 22312, 10, -4 }, { 17006, 10, -4 }, { 1512, 10, -3 }, { 3528, 10, -3 }, { 38076, 10, -4 }, { 44986, 10, -4 }, { 50578, 10, -4 }, { 57488, 10, -4 }, { 60284, 10, -4 }, { -46943, 10, -4 }, { -57703, 10, -4 }, { -64785, 10, -4 }, { -36287, 10, -4 }, { -27164, 10, -4 }, { -62292, 10, -4 }, { -46322, 10, -4 }, { -40949, 10, -4 }, { -53932, 10, -4 }, { -27827, 10, -4 }, { -19057, 10, -4 }, { -15792, 10, -4 }, { 436, 10, -4 }, { -2856, 10, -4 }, { 22099, 10, -4 }, { 18976, 10, -4 }, { 30737, 10, -4 }, { 43375, 10, -4 }, { 52738, 10, -4 }, { 65074, 10, -4 }, { 70019, 10, -4 } }, y { { -3703, 10, -4 }, { -15474, 10, -4 }, { 1031, 10, -4 }, { 5625, 10, -4 }, { 13731, 10, -4 }, { 20302, 10, -4 }, { 25211, 10, -4 }, { -6198, 10, -4 }, { -23608, 10, -4 }, { -16964, 10, -4 }, { -16552, 10, -4 }, { -11199, 10, -4 }, { -4607, 10, -4 }, { -10374, 10, -4 }, { -502, 10, -3 }, { 1794, 10, -4 }, { 12448, 10, -4 }, { -2689, 10, -4 }, { 18621, 10, -4 }, { 3484, 10, -4 }, { 1414, 10, -3 }, { -5649, 10, -4 }, { -145, 10, -4 }, { 4839, 10, -4 }, { 13186, 10, -4 }, { 15391, 10, -4 }, { 2582, 10, -3 }, { 21304, 10, -4 }, { 34565, 10, -4 }, { 26901, 10, -4 }, { -16516, 10, -4 }, { -25864, 10, -4 }, { -33143, 10, -4 }, { -20952, 10, -4 }, { -11492, 10, -4 }, { -1003, 10, -3 }, { -938, 10, -4 }, { 16481, 10, -4 }, { -1114, 10, -3 }, { 26962, 10, -4 }, { -44, 10, -4 }, { 18946, 10, -4 } }, z { { 14657, 10, -4 }, { -4338, 10, -4 }, { -6132, 10, -4 }, { 1913, 10, -4 }, { -1184, 10, -3 }, { 4908, 10, -4 }, { -7796, 10, -4 }, { 267, 10, -3 }, { 1799, 10, -4 }, { 1364, 10, -4 }, { -10581, 10, -4 }, { 12903, 10, -4 }, { 554, 10, -4 }, { -10986, 10, -4 }, { 12498, 10, -4 }, { 136, 10, -4 }, { 8693, 10, -4 }, { -8822, 10, -4 }, { 8292, 10, -4 }, { -9224, 10, -4 }, { -667, 10, -4 }, { -14178, 10, -4 }, { 11019, 10, -4 }, { -4355, 10, -4 }, { -22739, 10, -4 }, { -7811, 10, -4 }, { 716, 10, -3 }, { 13447, 10, -4 }, { -6291, 10, -4 }, { -15602, 10, -4 }, { -14341, 10, -4 }, { 12123, 10, -4 }, { -3593, 10, -4 }, { -19648, 10, -4 }, { 22285, 10, -4 }, { -20577, 10, -4 }, { 21799, 10, -4 }, { 15616, 10, -4 }, { -15458, 10, -4 }, { 14905, 10, -4 }, { -16151, 10, -4 }, { -981, 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 "036DC33A00000001" }, { 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 { 540759, 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 { "10498660 4 18340765932449864929", "105312 117 18343020012226708918", "10763959 59 18410860975642188708", "11552529 35 15865210180593879154", "11595378 159 17022889126101632420", "11796584 16 10159708970900360247", "12403259 415 18059575853366985442", "12596602 18 15285359526447045645", "12633257 1 14851615383602487859", "12969540 114 17846210081541812718", "13103583 49 12324240508451020749", "13257819 101 18272368689703244996", "13402501 40 18411697681993986669", "13544653 18 11097852986470968358", "13740256 8 9223228555024996550", "14123255 352 18411419513904015455", "14251764 38 18264770050448326388", "14251764 75 17981609265416106033", "14341114 328 16588029008608410221", "14347329 18 18341889667049814209", "14739800 52 18262500564138138776", "14848178 5 9871746901281964897", "15183329 4 17988933249595723630", "15188451 53 12974182804371796481", "15209294 21 17748819730794011974", "15475509 8 17531261517744725886", "17780758 139 11963386332786098471", "17870717 6 12175622867730908801", "18222031 100 12679467491201006178", "18769570 83 18260824925824272928", "19784866 240 10807930488321472075", "200 152 15482683389742879730", "20028762 73 8070020064888375888", "20281389 69 18408040727878606136", "20645477 56 18412269458215808627", "21033648 29 18271237335240716296", "21401589 2 18260553295149650665", "21403212 168 8357991017748703663", "21637258 2 11167943528631803224", "21756936 100 18186800322152485146", "21859007 373 18272921723168419520", "22289505 5 18059859493719466888", "22393880 68 17131822205241067735", "23379529 103 11742967301090574765", "23559900 14 18059580135935423190", "25122255 55 9295294966699595312", "270888 7 18336543803541433925", "2838139 119 18341041978181790068", "2916195 48 18410293635588177347", "3009799 131 16702299045108439346", "3014063 24 11530776928902589193", "312425 54 11386633092714081741", "316301 35 8790300241171581613", "4028521 119 18272651242621800883", "465052 167 11818995171576023378", "5104073 3 17968094196671228059", "5283173 99 18342174513976310592", "59682541 35 18260842497310610193", "5969126 39 18125717036183616663", "6431902 208 8790884073119008457", "7808743 9 18408599267032392243", "7970288 3 9583225146360365253" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42132, 10, -2 }, { 1494, 10, -2 }, { 238, 10, -2 }, { 125, 10, -2 }, { 179, 10, -2 }, { 36, 10, -2 }, { 8, 10, -2 }, { 1165, 10, -2 }, { -125, 10, -2 }, { -172, 10, -2 }, { -8, 10, -2 }, { 15, 10, -2 }, { -3, 10, -2 }, { 106, 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 { 905958, 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 { 234, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 4, 3, 16, 7, 17, 11, 19, 14, 10, 9, 2, 18, 13, 6, 8, 15, 5, 12 } } } } }, 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 -0.57", "10 -0.14", "11 -0.15", "12 -0.15", "14 -0.15", "15 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.73", "20 -0.15", "21 -0.15", "3 0.06", "31 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "40 0.15", "41 0.15", "42 0.15", "8 0.57", "9 0.44" } }, { 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 { 6, 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 1 acceptor", "1 2 donor", "5 3 4 5 6 7 rings", "6 10 11 12 13 14 15 rings", "6 16 17 18 19 20 21 rings" } } }, count { heavy-atom 21, 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 } } }