PC-Compounds ::= { { id { id cid 60489859 }, 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 }, element { s, f, f, f, o, o, n, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29 }, aid2 { 15, 18, 30, 30, 30, 12, 19, 12, 17, 36, 14, 16, 19, 10, 11, 12, 31, 11, 32, 33, 34, 35, 14, 15, 37, 38, 39, 40, 20, 41, 18, 22, 23, 24, 25, 21, 42, 43, 44, 27, 28, 26, 45, 27, 46, 28, 47, 29, 48, 29, 30, 49, 50, 51 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 1, top 13, bottom 20, below 41, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 44858, 10, -4 }, { -6599, 10, -4 }, { -15825, 10, -4 }, { -3118, 10, -4 }, { -39274, 10, -4 }, { 20901, 10, -4 }, { -37921, 10, -4 }, { 26556, 10, -4 }, { -59221, 10, -4 }, { -64963, 10, -4 }, { -65936, 10, -4 }, { -44353, 10, -4 }, { 46821, 10, -4 }, { 40846, 10, -4 }, { 42788, 10, -4 }, { 22851, 10, -4 }, { -24269, 10, -4 }, { 30314, 10, -4 }, { 17517, 10, -4 }, { 51231, 10, -4 }, { 303, 10, -3 }, { 11654, 10, -4 }, { -15247, 10, -4 }, { -19641, 10, -4 }, { 26175, 10, -4 }, { 7684, 10, -4 }, { -1598, 10, -4 }, { -5992, 10, -4 }, { 14942, 10, -4 }, { -4211, 10, -4 }, { -64633, 10, -4 }, { -58273, 10, -4 }, { -74022, 10, -4 }, { -75656, 10, -4 }, { -59825, 10, -4 }, { -43847, 10, -4 }, { 43636, 10, -4 }, { 57742, 10, -4 }, { 42238, 10, -4 }, { 46125, 10, -4 }, { 32293, 10, -4 }, { 61909, 10, -4 }, { 48175, 10, -4 }, { 49997, 10, -4 }, { 6373, 10, -4 }, { -18075, 10, -4 }, { -26558, 10, -4 }, { 31661, 10, -4 }, { 5305, 10, -4 }, { -2498, 10, -4 }, { 12117, 10, -4 } }, y { { -418, 10, -3 }, { -43366, 10, -4 }, { -24386, 10, -4 }, { -34555, 10, -4 }, { 13094, 10, -4 }, { 2672, 10, -3 }, { 11857, 10, -4 }, { 7159, 10, -4 }, { 10472, 10, -4 }, { -1324, 10, -4 }, { -54, 10, -3 }, { 11957, 10, -4 }, { 18145, 10, -4 }, { 9547, 10, -4 }, { 13815, 10, -4 }, { -5109, 10, -4 }, { 13022, 10, -4 }, { -10912, 10, -4 }, { 16633, 10, -4 }, { 21098, 10, -4 }, { 15378, 10, -4 }, { -12165, 10, -4 }, { 14495, 10, -4 }, { 12728, 10, -4 }, { -2333, 10, -3 }, { -24376, 10, -4 }, { 15672, 10, -4 }, { 13907, 10, -4 }, { -29959, 10, -4 }, { -31497, 10, -4 }, { 19855, 10, -4 }, { -8758, 10, -4 }, { 223, 10, -4 }, { 1514, 10, -4 }, { -7357, 10, -4 }, { 10872, 10, -4 }, { 28558, 10, -4 }, { 18154, 10, -4 }, { 14746, 10, -4 }, { -2, 10, -4 }, { 16365, 10, -4 }, { 1888, 10, -3 }, { 18407, 10, -4 }, { 3194, 10, -3 }, { -8868, 10, -4 }, { 14827, 10, -4 }, { 11579, 10, -4 }, { -28029, 10, -4 }, { 16923, 10, -4 }, { 13645, 10, -4 }, { -39476, 10, -4 } }, z { { 17099, 10, -4 }, { -377, 10, -4 }, { -5613, 10, -4 }, { -19948, 10, -4 }, { 20541, 10, -4 }, { -1979, 10, -3 }, { -2937, 10, -4 }, { -8287, 10, -4 }, { 8588, 10, -4 }, { 1302, 10, -4 }, { 16256, 10, -4 }, { 947, 10, -3 }, { 701, 10, -4 }, { -104, 10, -2 }, { 1483, 10, -3 }, { -1728, 10, -4 }, { -5554, 10, -4 }, { 882, 10, -3 }, { -13561, 10, -4 }, { 25275, 10, -4 }, { -10793, 10, -4 }, { -6633, 10, -4 }, { 4983, 10, -4 }, { -18709, 10, -4 }, { 14098, 10, -4 }, { -119, 10, -3 }, { 2363, 10, -4 }, { -21329, 10, -4 }, { 9203, 10, -4 }, { -668, 10, -3 }, { 7904, 10, -4 }, { -2858, 10, -4 }, { -4431, 10, -4 }, { 20573, 10, -4 }, { 22044, 10, -4 }, { -11154, 10, -4 }, { -712, 10, -4 }, { -408, 10, -4 }, { -19961, 10, -4 }, { -11517, 10, -4 }, { 16708, 10, -4 }, { 24191, 10, -4 }, { 35449, 10, -4 }, { 24272, 10, -4 }, { -15517, 10, -4 }, { 15412, 10, -4 }, { -27017, 10, -4 }, { 22252, 10, -4 }, { 10668, 10, -4 }, { -31617, 10, -4 }, { 13608, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039B008300000002" }, { 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 { 1019685, 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 { 30451, 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 { "10816530 23 17202476874408393726", "1100329 8 18265338485359607116", "11115154 58 17122505103133450455", "11513181 2 18202573886364604127", "11578080 2 17844811576440997824", "11582403 64 15510749390583343988", "12422481 6 18259701194611787571", "12596602 18 17775568628859087025", "12788726 201 17616825769688297052", "14020679 6 17774432914466832409", "14363568 33 17979348669266551878", "14464042 87 18122890178001317294", "14537116 161 10303817562634424465", "14840074 17 18186804703061045749", "14863182 85 18263661609582749871", "14955137 171 17909547251629658578", "15297060 5 18201714094272770122", "15324884 4 17754146732219804636", "15419008 42 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datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57771, 10, -2 }, { 1203, 10, -2 }, { 391, 10, -2 }, { 211, 10, -2 }, { 1666, 10, -2 }, { 462, 10, -2 }, { 19, 10, -2 }, { -556, 10, -2 }, { 902, 10, -2 }, { -183, 10, -2 }, { -97, 10, -2 }, { -71, 10, -2 }, { -82, 10, -2 }, { -35, 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 { 12319, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3248, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 20, 6, 7, 12, 18, 4, 8, 13, 9, 19, 11, 15, 1, 10, 16, 17, 5, 3, 14 } } } } }, 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 { "41", "1 -0.33", "10 -0.2", "11 -0.2", "12 0.63", "14 0.3", "15 0.23", "16 0.12", "17 0.12", "18 0.1", "19 0.54", "2 -0.34", "21 0.09", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 1.16", "31 0.1", "32 0.1", "33 0.1", "34 0.1", "35 0.1", "36 0.37", "4 -0.34", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 -0.57", "7 -0.55", "8 -0.48", "9 -0.1" } }, { 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 { 76, 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 { "6", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "6 16 18 22 25 26 29 rings", "6 17 21 23 24 27 28 rings", "7 1 8 13 14 15 16 18 rings" } } }, count { heavy-atom 30, 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 7 } } }