PC-Compounds ::= { { id { id cid 10239955 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, element { f, f, f, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 30, 31, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 41, 41, 42, 42, 43 }, aid2 { 40, 40, 40, 17, 13, 14, 15, 10, 16, 17, 17, 18, 55, 29, 31, 30, 33, 11, 12, 44, 13, 45, 46, 14, 47, 48, 49, 50, 51, 52, 19, 53, 54, 18, 20, 21, 22, 23, 24, 56, 25, 57, 26, 58, 27, 59, 25, 60, 61, 28, 62, 28, 63, 29, 30, 32, 33, 34, 37, 38, 35, 36, 64, 39, 65, 39, 40, 41, 66, 42, 67, 68, 43, 69, 43, 70, 71 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, double, single, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { -93719, 10, -4 }, { -102088, 10, -4 }, { -8921, 10, -3 }, { 54806, 10, -4 }, { 27699, 10, -4 }, { 64362, 10, -4 }, { 76135, 10, -4 }, { -43108, 10, -4 }, { -4528, 10, -3 }, { 54011, 10, -4 }, { 41017, 10, -4 }, { 5157, 10, -3 }, { 29722, 10, -4 }, { 39922, 10, -4 }, { 16541, 10, -4 }, { 76539, 10, -4 }, { 63833, 10, -4 }, { 83721, 10, -4 }, { 3655, 10, -4 }, { 81616, 10, -4 }, { 96221, 10, -4 }, { 215, 10, -4 }, { -4601, 10, -4 }, { 94298, 10, -4 }, { 10152, 10, -3 }, { -11725, 10, -4 }, { -1654, 10, -3 }, { -20103, 10, -4 }, { -32486, 10, -4 }, { -33535, 10, -4 }, { -54942, 10, -4 }, { -22426, 10, -4 }, { -56042, 10, -4 }, { -66302, 10, -4 }, { -6846, 10, -3 }, { -78682, 10, -4 }, { -19449, 10, -4 }, { -14644, 10, -4 }, { -79766, 10, -4 }, { -90672, 10, -4 }, { -873, 10, -3 }, { -3926, 10, -4 }, { -968, 10, -4 }, { 57176, 10, -4 }, { 42584, 10, -4 }, { 3787, 10, -3 }, { 49372, 10, -4 }, { 60635, 10, -4 }, { 32056, 10, -4 }, { 2083, 10, -3 }, { 38234, 10, -4 }, { 42669, 10, -4 }, { 14977, 10, -4 }, { 18799, 10, -4 }, { 79026, 10, -4 }, { 76231, 10, -4 }, { 101753, 10, -4 }, { 6525, 10, -4 }, { -1944, 10, -4 }, { 98686, 10, -4 }, { 111353, 10, -4 }, { -14373, 10, -4 }, { -22963, 10, -4 }, { -65491, 10, -4 }, { -6945, 10, -3 }, { -25402, 10, -4 }, { -16815, 10, -4 }, { -89269, 10, -4 }, { -6426, 10, -4 }, { 212, 10, -3 }, { 738, 10, -3 } }, y { { -20443, 10, -4 }, { -5997, 10, -4 }, { -21887, 10, -4 }, { -918, 10, -3 }, { -21648, 10, -4 }, { -4706, 10, -4 }, { 669, 10, -4 }, { -7815, 10, -4 }, { 19775, 10, -4 }, { -9453, 10, -4 }, { -1663, 10, -4 }, { -24408, 10, -4 }, { -7343, 10, -4 }, { -2934, 10, -3 }, { -2681, 10, -3 }, { 921, 10, -4 }, { -4992, 10, -4 }, { 4202, 10, -4 }, { -1969, 10, -3 }, { 3296, 10, -4 }, { 9966, 10, -4 }, { -17326, 10, -4 }, { -15595, 10, -4 }, { 9147, 10, -4 }, { 12447, 10, -4 }, { -10731, 10, -4 }, { -9001, 10, -4 }, { -6568, 10, -4 }, { 271, 10, -4 }, { 13857, 10, -4 }, { -2094, 10, -4 }, { 22944, 10, -4 }, { 11877, 10, -4 }, { -9966, 10, -4 }, { 1746, 10, -3 }, { -4279, 10, -4 }, { 28217, 10, -4 }, { 26497, 10, -4 }, { 9493, 10, -4 }, { -12948, 10, -4 }, { 3701, 10, -3 }, { 35289, 10, -4 }, { 40547, 10, -4 }, { -7964, 10, -4 }, { 8902, 10, -4 }, { -1892, 10, -4 }, { -26689, 10, -4 }, { -30044, 10, -4 }, { -5682, 10, -4 }, { -1368, 10, -4 }, { -39932, 10, -4 }, { -28716, 10, -4 }, { -37454, 10, -4 }, { -26065, 10, -4 }, { 1973, 10, -4 }, { 837, 10, -4 }, { 12492, 10, -4 }, { -20606, 10, -4 }, { -17438, 10, -4 }, { 11196, 10, -4 }, { 16985, 10, -4 }, { -8941, 10, -4 }, { -5826, 10, -4 }, { -20783, 10, -4 }, { 28251, 10, -4 }, { 25569, 10, -4 }, { 22494, 10, -4 }, { 14233, 10, -4 }, { 41101, 10, -4 }, { 3804, 10, -3 }, { 4739, 10, -3 } }, z { { -3256, 10, -4 }, { 10588, 10, -4 }, { 17969, 10, -4 }, { 26843, 10, -4 }, { -7187, 10, -4 }, { 5532, 10, -4 }, { 24136, 10, -4 }, { -1557, 10, -4 }, { 909, 10, -4 }, { -3309, 10, -4 }, { -1257, 10, -4 }, { -13, 10, -2 }, { -9868, 10, -4 }, { -99, 10, -2 }, { -15113, 10, -4 }, { 1491, 10, -4 }, { 19731, 10, -4 }, { 12974, 10, -4 }, { -11963, 10, -4 }, { -11113, 10, -4 }, { 12474, 10, -4 }, { 1272, 10, -4 }, { -22339, 10, -4 }, { -1188, 10, -3 }, { -217, 10, -4 }, { 4191, 10, -4 }, { -1942, 10, -3 }, { -6155, 10, -4 }, { -3128, 10, -4 }, { -1918, 10, -4 }, { 1273, 10, -4 }, { -352, 10, -3 }, { 2521, 10, -4 }, { 3009, 10, -4 }, { 546, 10, -3 }, { 5948, 10, -4 }, { -161, 10, -2 }, { 7514, 10, -4 }, { 7178, 10, -4 }, { 7754, 10, -4 }, { -1764, 10, -3 }, { 5973, 10, -4 }, { -6603, 10, -4 }, { -13695, 10, -4 }, { -3767, 10, -4 }, { 9247, 10, -4 }, { 9199, 10, -4 }, { -3834, 10, -4 }, { -20473, 10, -4 }, { -7605, 10, -4 }, { -76, 10, -2 }, { -20513, 10, -4 }, { -12918, 10, -4 }, { -25837, 10, -4 }, { 33752, 10, -4 }, { -20179, 10, -4 }, { 21441, 10, -4 }, { 9485, 10, -4 }, { -32709, 10, -4 }, { -21612, 10, -4 }, { -1145, 10, -4 }, { 14586, 10, -4 }, { -27601, 10, -4 }, { 205, 10, -3 }, { 6453, 10, -4 }, { -24808, 10, -4 }, { 17391, 10, -4 }, { 9461, 10, -4 }, { -27433, 10, -4 }, { 14565, 10, -4 }, { -7803, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "009C3FD300000001" }, { 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 { 1326054, 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 { 61043, 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 18410572877583099954", "10055352 69 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18408041819982291923" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 83232, 10, -2 }, { 3348, 10, -2 }, { 37, 10, -1 }, { 176, 10, -2 }, { 1211, 10, -2 }, { 261, 10, -2 }, { 24, 10, -2 }, { -31, 10, -1 }, { 1584, 10, -2 }, { -196, 10, -2 }, { -138, 10, -2 }, { 21, 10, -1 }, { -18, 10, -2 }, { 135, 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 { 1870875, 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 { 4411, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 56, 33, 55, 54, 42, 51, 44, 29, 21, 38, 58, 59, 8, 40, 50, 37, 15, 46, 53, 19, 12, 23, 35, 20, 17, 27, 5, 32, 2, 36, 16, 31, 43, 47, 3, 57, 30, 45, 26, 48, 28, 13, 41, 24, 10, 39, 52, 49, 18, 7, 25, 14, 34, 4, 22, 9, 6 } } } } }, 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 { "56", "1 -0.34", "10 0.3", "13 0.27", "14 0.27", "15 0.41", "16 0.12", "17 0.69", "18 0.12", "19 -0.14", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "29 0.31", "3 -0.34", "30 0.31", "31 0.31", "33 0.31", "34 -0.15", "35 -0.15", "36 -0.14", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.57", "40 1.16", "41 -0.15", "42 -0.15", "43 -0.15", "5 -0.81", "55 0.37", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.48", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.55", "70 0.15", "71 0.15", "8 -0.62", "9 -0.62" } }, { 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 { 72, 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 { "12", "1 4 acceptor", "1 5 cation", "1 7 donor", "1 8 acceptor", "1 9 acceptor", "5 6 7 16 17 18 rings", "6 16 18 20 21 24 25 rings", "6 19 22 23 26 27 28 rings", "6 31 33 34 35 36 39 rings", "6 32 37 38 41 42 43 rings", "6 5 10 11 12 13 14 rings", "6 8 9 29 30 31 33 rings" } } }, count { heavy-atom 43, 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 } } }