PC-Compounds ::= { { id { id cid 56840688 }, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, element { f, o, o, o, n, n, n, n, n, c, c, 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, h }, charge { { aid 3, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30 }, aid2 { 28, 18, 9, 9, 10, 11, 14, 12, 13, 15, 16, 18, 21, 16, 19, 26, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 16, 39, 40, 17, 41, 42, 43, 44, 45, 20, 20, 23, 22, 24, 25, 26, 46, 27, 47, 28, 48, 29, 49, 27, 50, 30, 30, 51, 52 }, order { single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, double, single, single, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -30154, 10, -4 }, { 16846, 10, -4 }, { 7121, 10, -3 }, { 63478, 10, -4 }, { -21111, 10, -4 }, { -42092, 10, -4 }, { 2543, 10, -4 }, { 11307, 10, -4 }, { 61865, 10, -4 }, { -18572, 10, -4 }, { -35105, 10, -4 }, { -28101, 10, -4 }, { -44635, 10, -4 }, { -12037, 10, -4 }, { -51173, 10, -4 }, { 1424, 10, -4 }, { -65674, 10, -4 }, { 14715, 10, -4 }, { 23817, 10, -4 }, { 25945, 10, -4 }, { -836, 10, -3 }, { 38535, 10, -4 }, { 34481, 10, -4 }, { -14085, 10, -4 }, { -13214, 10, -4 }, { 49069, 10, -4 }, { 47051, 10, -4 }, { -24664, 10, -4 }, { -23791, 10, -4 }, { -29518, 10, -4 }, { -8328, 10, -4 }, { -19696, 10, -4 }, { -37218, 10, -4 }, { -3709, 10, -3 }, { -2596, 10, -3 }, { -26151, 10, -4 }, { -54758, 10, -4 }, { -43597, 10, -4 }, { -11127, 10, -4 }, { -15439, 10, -4 }, { -49183, 10, -4 }, { -49672, 10, -4 }, { -69208, 10, -4 }, { -67281, 10, -4 }, { -72067, 10, -4 }, { 3997, 10, -3 }, { 33031, 10, -4 }, { -10224, 10, -4 }, { -8947, 10, -4 }, { 55019, 10, -4 }, { -27593, 10, -4 }, { -3776, 10, -3 } }, y { { 40646, 10, -4 }, { 18361, 10, -4 }, { -11766, 10, -4 }, { 3924, 10, -4 }, { -8807, 10, -4 }, { -24728, 10, -4 }, { 7712, 10, -4 }, { -965, 10, -3 }, { -4437, 10, -4 }, { -22482, 10, -4 }, { -7336, 10, -4 }, { -26184, 10, -4 }, { -11051, 10, -4 }, { -5299, 10, -4 }, { -28252, 10, -4 }, { -2225, 10, -4 }, { -27465, 10, -4 }, { 9816, 10, -4 }, { -8011, 10, -4 }, { 119, 10, -3 }, { 16495, 10, -4 }, { 2415, 10, -4 }, { -16033, 10, -4 }, { 24461, 10, -4 }, { 17061, 10, -4 }, { -5641, 10, -4 }, { -14854, 10, -4 }, { 32991, 10, -4 }, { 25593, 10, -4 }, { 33556, 10, -4 }, { -23423, 10, -4 }, { -29725, 10, -4 }, { -13593, 10, -4 }, { 306, 10, -3 }, { -19913, 10, -4 }, { -36588, 10, -4 }, { -10043, 10, -4 }, { -3812, 10, -4 }, { -13417, 10, -4 }, { 3446, 10, -4 }, { -38577, 10, -4 }, { -21855, 10, -4 }, { -17152, 10, -4 }, { -32669, 10, -4 }, { -32287, 10, -4 }, { 9677, 10, -4 }, { -23303, 10, -4 }, { 24449, 10, -4 }, { 10832, 10, -4 }, { -21302, 10, -4 }, { 26009, 10, -4 }, { 40191, 10, -4 } }, z { { -15395, 10, -4 }, { 13046, 10, -4 }, { 3931, 10, -4 }, { 17195, 10, -4 }, { -7432, 10, -4 }, { 4489, 10, -4 }, { -2346, 10, -4 }, { -16052, 10, -4 }, { 7979, 10, -4 }, { -2733, 10, -4 }, { -11614, 10, -4 }, { 8685, 10, -4 }, { -201, 10, -4 }, { -18341, 10, -4 }, { 15385, 10, -4 }, { -12101, 10, -4 }, { 10918, 10, -4 }, { 4475, 10, -4 }, { -10022, 10, -4 }, { 242, 10, -4 }, { 896, 10, -4 }, { 6243, 10, -4 }, { -14249, 10, -4 }, { -9022, 10, -4 }, { 13963, 10, -4 }, { 1942, 10, -4 }, { -8305, 10, -4 }, { -5875, 10, -4 }, { 17109, 10, -4 }, { 7191, 10, -4 }, { 1055, 10, -4 }, { -10917, 10, -4 }, { -20394, 10, -4 }, { -14479, 10, -4 }, { 17448, 10, -4 }, { 11559, 10, -4 }, { -425, 10, -3 }, { 7996, 10, -4 }, { -25672, 10, -4 }, { -23943, 10, -4 }, { 18512, 10, -4 }, { 24174, 10, -4 }, { 9969, 10, -4 }, { 1414, 10, -4 }, { 18398, 10, -4 }, { 14205, 10, -4 }, { -22207, 10, -4 }, { -19178, 10, -4 }, { 21783, 10, -4 }, { -11924, 10, -4 }, { 27274, 10, -4 }, { 9636, 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 "036351F000000001" }, { 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 { 1006622, 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 { 50859, 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 { "10290309 65 17988927717799855150", "10688039 33 18337398235597172247", "11135609 12 18411136965238598952", "11646440 116 18337402646529404307", "12422481 6 17844275998140224051", "12633257 1 16415206731794279571", "12788726 201 18263659483558185118", "13004483 165 18338241590880097971", "13140716 1 17841982584230320894", "13540713 4 17987246529944547078", "13583140 156 17896888655731544720", "14068700 675 18040719220318598039", "20642791 268 16128104450140308251", "21033648 29 17202462465072794554", "21236236 1 18272365330970234180", "21756936 100 13254794646715635758", "22182313 1 17632021849550122788", "23845131 108 17764605222451746737", "3380486 145 17914879062753742645", "3418910 222 18261677073633767164", "350125 39 18130783495147686064", "4073 2 18270399383295940194", "4409770 3 18338786850237624397", "469060 322 18041008310324857637", "484985 159 18187079534161426715", "5104073 3 18200585888253547018", "56638632 10 15983106401899270480", "6086070 43 18190726722428147439", "9981440 41 17487320556919817718" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5676, 10, -1 }, { 1314, 10, -2 }, { 412, 10, -2 }, { 165, 10, -2 }, { 1338, 10, -2 }, { 301, 10, -2 }, { -6, 10, -2 }, { -1072, 10, -2 }, { 584, 10, -2 }, { -765, 10, -2 }, { 39, 10, -2 }, { -26, 10, -2 }, { 18, 10, -2 }, { 219, 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 { 123217, 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 { 311, 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, 6, 27, 41, 38, 25, 13, 8, 34, 15, 17, 36, 43, 5, 4, 24, 26, 45, 21, 40, 33, 28, 23, 2, 3, 42, 29, 35, 10, 7, 19, 11, 18, 37, 16, 14, 9, 30, 44, 39, 20, 31, 22, 32, 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 { "36", "1 -0.19", "10 0.27", "11 0.27", "12 0.27", "13 0.27", "14 0.33", "15 0.27", "16 0.45", "18 0.54", "19 0.18", "2 -0.57", "20 0.09", "21 0.12", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.13", "27 -0.15", "28 0.19", "29 -0.15", "3 -0.52", "30 -0.15", "4 -0.52", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "6 -0.81", "7 -0.24", "8 -0.63", "9 0.91" } }, { 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 { 62, 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 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 cation", "1 6 cation", "6 19 20 22 23 26 27 rings", "6 21 24 25 28 29 30 rings", "6 5 6 10 11 12 13 rings", "6 7 8 16 18 19 20 rings" } } }, count { heavy-atom 30, 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 5 } } }