PC-Compounds ::= { { id { id cid 49839585 }, 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 }, element { s, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 26, 26, 27, 28, 28, 28 }, aid2 { 17, 25, 14, 15, 8, 15, 39, 14, 17, 40, 17, 24, 22, 25, 10, 11, 29, 12, 13, 14, 30, 11, 31, 32, 33, 34, 13, 35, 36, 37, 38, 16, 18, 20, 19, 41, 21, 22, 23, 42, 23, 28, 26, 43, 25, 27, 27, 44, 45, 46, 47, 48 }, order { single, single, double, double, 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, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 25844, 10, -4 }, { 62105, 10, -4 }, { -64628, 10, -4 }, { -48274, 10, -4 }, { 49849, 10, -4 }, { 33109, 10, -4 }, { 1554, 10, -4 }, { -57107, 10, -4 }, { 73429, 10, -4 }, { -61272, 10, -4 }, { -5213, 10, -3 }, { 78414, 10, -4 }, { 86139, 10, -4 }, { 61266, 10, -4 }, { -52654, 10, -4 }, { -42565, 10, -4 }, { 37324, 10, -4 }, { -2934, 10, -3 }, { -19672, 10, -4 }, { -46119, 10, -4 }, { -23226, 10, -4 }, { -6035, 10, -4 }, { -3645, 10, -3 }, { 19779, 10, -4 }, { 1422, 10, -3 }, { -1808, 10, -4 }, { 1139, 10, -3 }, { -13141, 10, -4 }, { -64559, 10, -4 }, { 74483, 10, -4 }, { -71494, 10, -4 }, { -57037, 10, -4 }, { -4177, 10, -3 }, { -56198, 10, -4 }, { 82552, 10, -4 }, { 73337, 10, -4 }, { 86134, 10, -4 }, { 95478, 10, -4 }, { -38544, 10, -4 }, { 5085, 10, -3 }, { -26381, 10, -4 }, { -56358, 10, -4 }, { -39399, 10, -4 }, { -85, 10, -2 }, { 15064, 10, -4 }, { -17563, 10, -4 }, { -9012, 10, -4 }, { -5015, 10, -4 } }, y { { 1657, 10, -4 }, { 7394, 10, -4 }, { 1112, 10, -4 }, { 17005, 10, -4 }, { 7079, 10, -4 }, { -169, 10, -4 }, { -6511, 10, -4 }, { 28333, 10, -4 }, { 13681, 10, -4 }, { 35211, 10, -4 }, { 42166, 10, -4 }, { 5625, 10, -4 }, { 58, 10, -2 }, { 9058, 10, -4 }, { 389, 10, -3 }, { -6583, 10, -4 }, { 2931, 10, -4 }, { -3609, 10, -4 }, { -1366, 10, -3 }, { -19607, 10, -4 }, { -26684, 10, -4 }, { -10324, 10, -4 }, { -29658, 10, -4 }, { -3868, 10, -4 }, { -3443, 10, -4 }, { -11195, 10, -4 }, { -7915, 10, -4 }, { -37716, 10, -4 }, { 27541, 10, -4 }, { 24466, 10, -4 }, { 38721, 10, -4 }, { 31801, 10, -4 }, { 43419, 10, -4 }, { 5037, 10, -3 }, { 11004, 10, -4 }, { -3574, 10, -4 }, { -3235, 10, -4 }, { 11283, 10, -4 }, { 18877, 10, -4 }, { 8977, 10, -4 }, { 6395, 10, -4 }, { -22121, 10, -4 }, { -39747, 10, -4 }, { -14353, 10, -4 }, { -8476, 10, -4 }, { -47156, 10, -4 }, { -39484, 10, -4 }, { -35343, 10, -4 } }, z { { -14378, 10, -4 }, { 14812, 10, -4 }, { -289, 10, -4 }, { -44, 10, -2 }, { -5367, 10, -4 }, { 10387, 10, -4 }, { -6395, 10, -4 }, { -4668, 10, -4 }, { -4681, 10, -4 }, { 8001, 10, -4 }, { -1655, 10, -4 }, { -16318, 10, -4 }, { -3454, 10, -4 }, { 272, 10, -3 }, { -2192, 10, -4 }, { -2411, 10, -4 }, { -1682, 10, -4 }, { 882, 10, -4 }, { 67, 10, -3 }, { -5919, 10, -4 }, { -2837, 10, -4 }, { 4126, 10, -4 }, { -6132, 10, -4 }, { 9754, 10, -4 }, { -2989, 10, -4 }, { 17302, 10, -4 }, { 2029, 10, -3 }, { -3175, 10, -4 }, { -12523, 10, -4 }, { -5284, 10, -4 }, { 8707, 10, -4 }, { 17368, 10, -4 }, { 1245, 10, -4 }, { -7439, 10, -4 }, { -24761, 10, -4 }, { -18949, 10, -4 }, { 2521, 10, -4 }, { -3257, 10, -4 }, { -6628, 10, -4 }, { -1531, 10, -3 }, { 3948, 10, -4 }, { -8561, 10, -4 }, { -8895, 10, -4 }, { 25251, 10, -4 }, { 30484, 10, -4 }, { -6553, 10, -4 }, { 681, 10, -3 }, { -10121, 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 "02F87DE100000003" }, { 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 { 752575, 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 { 40687, 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 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"Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1186932, 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 { 3051, 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 { 3, 11, 19, 22, 10, 24, 17, 13, 6, 16, 23, 9, 14, 21, 4, 8, 20, 7, 25, 12, 18, 5, 15, 1, 2 } } } } }, 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 { "44", "1 -0.08", "10 -0.2", "11 -0.2", "12 -0.2", "13 -0.2", "14 0.63", "15 0.54", "16 0.09", "17 0.44", "18 -0.15", "2 -0.57", "20 -0.15", "21 -0.14", "22 0.31", "23 -0.15", "24 0.23", "25 0.3", "26 -0.15", "27 -0.15", "28 0.14", "29 0.1", "3 -0.57", "30 0.1", "31 0.1", "32 0.1", "33 0.1", "34 0.1", "35 0.1", "36 0.1", "37 0.1", "38 0.1", "39 0.37", "4 -0.58", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.49", "6 -0.57", "7 -0.57", "8 0.05", "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 { 82, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 7 acceptor", "5 1 6 17 24 25 rings", "6 16 18 19 20 21 23 rings", "6 7 22 24 25 26 27 rings" } } }, count { heavy-atom 28, 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 40 } } }