PC-Compounds ::= { { id { id cid 46947962 }, 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 { f, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 21, 21, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 22, 10, 12, 23, 28, 19, 26, 29, 7, 13, 40, 11, 19, 20, 42, 10, 11, 15, 16, 14, 17, 18, 30, 14, 19, 31, 21, 32, 22, 33, 34, 35, 36, 37, 38, 39, 23, 24, 22, 41, 25, 27, 43, 26, 44, 27, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 70929, 10, -4 }, { 31106, 10, -4 }, { -29242, 10, -4 }, { -19805, 10, -4 }, { -74273, 10, -4 }, { 8444, 10, -4 }, { 21597, 10, -4 }, { -20009, 10, -4 }, { 34666, 10, -4 }, { 38821, 10, -4 }, { 22068, 10, -4 }, { 36783, 10, -4 }, { 655, 10, -4 }, { 9315, 10, -4 }, { 42767, 10, -4 }, { 51073, 10, -4 }, { 28286, 10, -4 }, { 37727, 10, -4 }, { -13573, 10, -4 }, { -33792, 10, -4 }, { 55019, 10, -4 }, { 59172, 10, -4 }, { -38132, 10, -4 }, { -43056, 10, -4 }, { -51735, 10, -4 }, { -60999, 10, -4 }, { -5666, 10, -3 }, { -23958, 10, -4 }, { -83193, 10, -4 }, { 46897, 10, -4 }, { 6928, 10, -4 }, { 39698, 10, -4 }, { 54449, 10, -4 }, { 27883, 10, -4 }, { 32282, 10, -4 }, { 17953, 10, -4 }, { 43913, 10, -4 }, { 42019, 10, -4 }, { 27829, 10, -4 }, { 5474, 10, -4 }, { 61323, 10, -4 }, { -14104, 10, -4 }, { -40513, 10, -4 }, { -55134, 10, -4 }, { -63322, 10, -4 }, { -18807, 10, -4 }, { -31949, 10, -4 }, { -16748, 10, -4 }, { -82935, 10, -4 }, { -93329, 10, -4 }, { -81366, 10, -4 } }, y { { 6921, 10, -4 }, { 13236, 10, -4 }, { 18181, 10, -4 }, { -24047, 10, -4 }, { 7584, 10, -4 }, { -25508, 10, -4 }, { -23883, 10, -4 }, { -4637, 10, -4 }, { -7566, 10, -4 }, { 5254, 10, -4 }, { -12792, 10, -4 }, { 17501, 10, -4 }, { -15887, 10, -4 }, { -7379, 10, -4 }, { -15493, 10, -4 }, { 10145, 10, -4 }, { 1227, 10, -3 }, { 32683, 10, -4 }, { -15368, 10, -4 }, { -1434, 10, -4 }, { -10603, 10, -4 }, { 2217, 10, -4 }, { 9914, 10, -4 }, { -9754, 10, -4 }, { 12943, 10, -4 }, { 4623, 10, -4 }, { -6727, 10, -4 }, { 2895, 10, -3 }, { -1346, 10, -4 }, { 13433, 10, -4 }, { 1483, 10, -4 }, { -25499, 10, -4 }, { 20136, 10, -4 }, { 1327, 10, -4 }, { 15417, 10, -4 }, { 15809, 10, -4 }, { 36292, 10, -4 }, { 36332, 10, -4 }, { 37201, 10, -4 }, { -33443, 10, -4 }, { -16766, 10, -4 }, { 1943, 10, -4 }, { -18731, 10, -4 }, { 21782, 10, -4 }, { -13612, 10, -4 }, { 25213, 10, -4 }, { 35841, 10, -4 }, { 3437, 10, -3 }, { -11351, 10, -4 }, { 2534, 10, -4 }, { -1555, 10, -4 } }, z { { 17781, 10, -4 }, { -7169, 10, -4 }, { 15291, 10, -4 }, { -11612, 10, -4 }, { 3915, 10, -4 }, { -9861, 10, -4 }, { -7635, 10, -4 }, { 1572, 10, -4 }, { 4355, 10, -4 }, { 751, 10, -4 }, { -206, 10, -4 }, { -19531, 10, -4 }, { -4132, 10, -4 }, { 2293, 10, -4 }, { 12486, 10, -4 }, { 5279, 10, -4 }, { -31012, 10, -4 }, { -19638, 10, -4 }, { -5022, 10, -4 }, { 2238, 10, -4 }, { 17014, 10, -4 }, { 13411, 10, -4 }, { 9093, 10, -4 }, { -4047, 10, -4 }, { 9658, 10, -4 }, { 3371, 10, -4 }, { -3481, 10, -4 }, { 7579, 10, -4 }, { -2742, 10, -4 }, { -20893, 10, -4 }, { 8003, 10, -4 }, { 15443, 10, -4 }, { 2694, 10, -4 }, { -30797, 10, -4 }, { -407, 10, -2 }, { -30153, 10, -4 }, { -11362, 10, -4 }, { -29019, 10, -4 }, { -1834, 10, -3 }, { -15405, 10, -4 }, { 23355, 10, -4 }, { 6589, 10, -4 }, { -9489, 10, -4 }, { 14997, 10, -4 }, { -8567, 10, -4 }, { -1327, 10, -4 }, { 4672, 10, -4 }, { 1376, 10, -3 }, { 1709, 10, -4 }, { -1291, 10, -4 }, { -13539, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CC5E7A00000001" }, { 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 { 1008652, 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 { 55823, 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 { "10 15 18412258437002608539", "10162869 55 18188198897333805599", "10670039 82 18199488613517716188", "10693767 8 10447113662125335176", "10906281 52 18128838399644433795", "11505856 67 16235095908305652134", "11545043 162 14924213920155292174", "11724838 91 18410569600280369067", "12107698 1 17530961362937314501", "12166972 35 18410576141810765440", "12422481 6 18113329787285633004", "12596602 18 17749393693586815459", "12616971 3 18187080684991012071", "12633257 1 17458340879739924850", "14705955 166 15791996849506340405", "14739800 52 17982446307318308240", "15131766 46 17170690048810106949", "15348495 7 16877668997653894275", "15840311 113 18411414043128894336", "15961568 22 18272370845450117217", "21033648 29 15647319892439880430", "21304303 94 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"Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1186512, 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 { 3069, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 33, 24, 45, 54, 14, 41, 47, 28, 21, 12, 31, 37, 53, 49, 7, 4, 34, 35, 39, 51, 50, 10, 20, 55, 9, 42, 30, 3, 5, 43, 23, 52, 27, 25, 32, 6, 26, 17, 29, 8, 48, 36, 13, 40, 46, 2, 15, 22, 18, 38, 44, 16, 11, 19 } } } } }, 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 0.08", "11 0.23", "12 0.28", "13 -0.24", "14 -0.15", "15 -0.15", "16 -0.15", "19 0.71", "2 -0.36", "20 0.12", "21 -0.15", "22 0.19", "23 0.08", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 0.28", "29 0.28", "3 -0.36", "31 0.15", "32 0.15", "33 0.15", "4 -0.57", "40 0.27", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "5 -0.36", "6 0.3", "7 -0.71", "8 -0.55", "9 0.05" } }, { 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 { 8, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "1 8 donor", "3 12 17 18 hydrophobe", "5 6 7 11 13 14 rings", "6 20 23 24 25 26 27 rings", "6 9 10 15 16 21 22 rings" } } }, count { heavy-atom 29, 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 7 } } }