PC-Compounds ::= { { id { id cid 22333444 }, 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, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 12, 17, 9, 13, 18, 22, 18, 19, 21, 48, 17, 19, 35, 19, 20, 38, 10, 14, 15, 11, 25, 26, 12, 16, 13, 27, 28, 29, 30, 31, 32, 33, 34, 17, 18, 21, 36, 37, 23, 39, 24, 40, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, 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 } }, stereo { tetrahedral { center 21, above 6, top 20, bottom 23, below 39, 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 }, conformers { { x { { -4022, 10, -4 }, { -43202, 10, -4 }, { 2914, 10, -4 }, { -19652, 10, -4 }, { 2323, 10, -3 }, { 61923, 10, -4 }, { 13424, 10, -4 }, { 36295, 10, -4 }, { -47277, 10, -4 }, { -36727, 10, -4 }, { -22881, 10, -4 }, { -20476, 10, -4 }, { -31019, 10, -4 }, { -60521, 10, -4 }, { -49824, 10, -4 }, { -10864, 10, -4 }, { 159, 10, -4 }, { -9919, 10, -4 }, { 24109, 10, -4 }, { 48909, 10, -4 }, { 55554, 10, -4 }, { 4573, 10, -4 }, { 66047, 10, -4 }, { 19245, 10, -4 }, { -37459, 10, -4 }, { -38713, 10, -4 }, { -28172, 10, -4 }, { -32908, 10, -4 }, { -6435, 10, -3 }, { -59304, 10, -4 }, { -6813, 10, -3 }, { -40634, 10, -4 }, { -54228, 10, -4 }, { -56619, 10, -4 }, { 15828, 10, -4 }, { 55192, 10, -4 }, { 46994, 10, -4 }, { 36315, 10, -4 }, { 48121, 10, -4 }, { 1031, 10, -4 }, { -1245, 10, -4 }, { 61589, 10, -4 }, { 70979, 10, -4 }, { 73895, 10, -4 }, { 25207, 10, -4 }, { 22969, 10, -4 }, { 20883, 10, -4 }, { 66006, 10, -4 } }, y { { 18386, 10, -4 }, { 19519, 10, -4 }, { -25533, 10, -4 }, { -2824, 10, -3 }, { 20119, 10, -4 }, { -751, 10, -4 }, { -1228, 10, -4 }, { 1101, 10, -4 }, { 6968, 10, -4 }, { -3958, 10, -4 }, { 1212, 10, -4 }, { 14761, 10, -4 }, { 25256, 10, -4 }, { 3257, 10, -4 }, { 8425, 10, -4 }, { -6344, 10, -4 }, { 1762, 10, -4 }, { -20718, 10, -4 }, { 7872, 10, -4 }, { 7891, 10, -4 }, { 11061, 10, -4 }, { -39752, 10, -4 }, { 21985, 10, -4 }, { -43052, 10, -4 }, { -6941, 10, -4 }, { -12821, 10, -4 }, { 33334, 10, -4 }, { 29628, 10, -4 }, { -6362, 10, -4 }, { 2696, 10, -4 }, { 10929, 10, -4 }, { 1049, 10, -3 }, { -688, 10, -4 }, { 16793, 10, -4 }, { -11096, 10, -4 }, { 1292, 10, -4 }, { 17071, 10, -4 }, { -9039, 10, -4 }, { 14176, 10, -4 }, { -43565, 10, -4 }, { -44309, 10, -4 }, { 31317, 10, -4 }, { 23945, 10, -4 }, { 18917, 10, -4 }, { -38383, 10, -4 }, { -39118, 10, -4 }, { -53861, 10, -4 }, { 1406, 10, -4 } }, z { { 1449, 10, -4 }, { -6502, 10, -4 }, { 573, 10, -4 }, { -2438, 10, -4 }, { 4959, 10, -4 }, { -10439, 10, -4 }, { 2889, 10, -4 }, { 5877, 10, -4 }, { -623, 10, -4 }, { -3746, 10, -4 }, { -1609, 10, -4 }, { -831, 10, -4 }, { -1435, 10, -4 }, { -7435, 10, -4 }, { 14467, 10, -4 }, { -387, 10, -4 }, { 1326, 10, -4 }, { -873, 10, -4 }, { 4599, 10, -4 }, { 774, 10, -3 }, { -5612, 10, -4 }, { 189, 10, -4 }, { -4071, 10, -4 }, { 1934, 10, -4 }, { -14288, 10, -4 }, { 2375, 10, -4 }, { -8251, 10, -4 }, { 8423, 10, -4 }, { -3871, 10, -4 }, { -18315, 10, -4 }, { -5591, 10, -4 }, { 20043, 10, -4 }, { 18652, 10, -4 }, { 16443, 10, -4 }, { 281, 10, -3 }, { 13818, 10, -4 }, { 13404, 10, -4 }, { 5357, 10, -4 }, { -13041, 10, -4 }, { -9451, 10, -4 }, { 8275, 10, -4 }, { -498, 10, -4 }, { -13654, 10, -4 }, { 2932, 10, -4 }, { -5976, 10, -4 }, { 1145, 10, -3 }, { 1689, 10, -4 }, { -18997, 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 "0154C80400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 528927, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50855, 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 { "10050765 1 18122059807116553693", "10411042 1 17617377728610391883", "107951 10 18412548747291672886", "11578080 2 17606670319791316253", "11963148 33 18335129943532265603", "12236239 1 17749104508969870896", "12592029 89 18411416168214481483", "13140716 1 18196093459619588481", "13257819 101 17096627865092006095", "13540713 4 17971479490716698277", "138480 1 17763176947534676690", "13911987 19 18336535075941204573", "14251757 5 18194691586609967250", "14790565 3 18411140203944847608", "15042514 8 18192997234691265203", "15183329 4 18341615902235562564", "15575132 122 18040149595975924156", "15927050 60 18412824690039665855", "167882 2 18265331707700727754", "18785283 64 18191300481980712226", "19591789 44 18267298914760314347", "21236236 1 18341048639939862119", "21267235 1 18340488963083816765", "22849339 104 18267602371469635598", "23366157 5 17900259706489056002", "23402539 116 18271516580892231157", "23559900 14 18129375067976163448", "249057 3 18335706066344731076", "266924 87 18194394503327165813", "3004659 81 18409168780402691036", "3298306 158 18343865507284224942", "3411729 13 18261951830257584379", "474229 33 18409445899670763841", "5104073 3 18193000310272731345", "5265222 85 18265624358677987604", "5385378 56 18340494352497517003", "5486654 2 18412822499927396533", "59755656 215 18411980234769481919", "59755656 520 18060425715941861675", "6669772 16 18273219668648560406", "7364860 26 18196646290171260619" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45845, 10, -2 }, { 1341, 10, -2 }, { 402, 10, -2 }, { 86, 10, -2 }, { 1221, 10, -2 }, { 605, 10, -2 }, { -1, 10, -1 }, { -1005, 10, -2 }, { 205, 10, -2 }, { 183, 10, -2 }, { 1, 10, -2 }, { -15, 10, -2 }, { -18, 10, -2 }, { -27, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 934678, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2687, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 53, 63, 72, 50, 69, 52, 73, 74, 42, 22, 10, 60, 51, 54, 65, 28, 71, 55, 46, 40, 20, 49, 19, 62, 68, 70, 34, 76, 39, 61, 14, 6, 18, 66, 59, 64, 4, 43, 5, 30, 35, 75, 27, 12, 67, 26, 47, 25, 29, 21, 56, 23, 8, 17, 37, 33, 48, 58, 57, 38, 36, 11, 31, 3, 45, 32, 2, 16, 44, 24, 7, 15, 41, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.08", "10 0.18", "11 -0.18", "12 -0.14", "13 0.46", "16 -0.09", "17 0.1", "18 0.81", "19 0.69", "2 -0.56", "20 0.3", "21 0.28", "22 0.28", "3 -0.43", "35 0.37", "38 0.37", "4 -0.57", "48 0.4", "5 -0.57", "6 -0.68", "7 -0.49", "8 -0.73", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 88, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "3 9 14 15 hydrophobe", "5 1 11 12 16 17 rings", "6 2 9 10 11 12 13 rings" } } }, count { heavy-atom 24, 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 } } }