PC-Compounds ::= { { id { id cid 44565147 }, 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 }, element { f, 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, 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, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 29, 10, 11, 16, 15, 20, 46, 21, 30, 28, 30, 30, 53, 54, 8, 9, 12, 31, 10, 32, 33, 11, 34, 35, 36, 37, 38, 39, 13, 14, 15, 40, 18, 41, 17, 42, 43, 44, 18, 19, 45, 20, 21, 22, 25, 23, 24, 26, 47, 27, 48, 28, 49, 29, 50, 29, 51, 52 }, order { single, single, single, single, single, single, single, double, single, single, double, 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, single, double, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 59679, 10, -4 }, { -71139, 10, -4 }, { 5, 10, -2 }, { 302, 10, -2 }, { 42302, 10, -4 }, { 49446, 10, -4 }, { -46247, 10, -4 }, { -51264, 10, -4 }, { -51843, 10, -4 }, { -66514, 10, -4 }, { -67073, 10, -4 }, { -31128, 10, -4 }, { -23373, 10, -4 }, { -25185, 10, -4 }, { -9463, 10, -4 }, { -85665, 10, -4 }, { -3232, 10, -4 }, { -11257, 10, -4 }, { 10801, 10, -4 }, { 12782, 10, -4 }, { 21548, 10, -4 }, { 24943, 10, -4 }, { 33839, 10, -4 }, { 2778, 10, -3 }, { 22598, 10, -4 }, { 45572, 10, -4 }, { 39513, 10, -4 }, { 33279, 10, -4 }, { 48409, 10, -4 }, { 40193, 10, -4 }, { -50449, 10, -4 }, { -4684, 10, -3 }, { -48163, 10, -4 }, { -47469, 10, -4 }, { -49154, 10, -4 }, { -71096, 10, -4 }, { -69494, 10, -4 }, { -71681, 10, -4 }, { -70464, 10, -4 }, { -27809, 10, -4 }, { -31276, 10, -4 }, { -89075, 10, -4 }, { -90955, 10, -4 }, { -8867, 10, -3 }, { -6805, 10, -4 }, { -1097, 10, -4 }, { 3178, 10, -3 }, { 20988, 10, -4 }, { 15625, 10, -4 }, { 52494, 10, -4 }, { 41733, 10, -4 }, { 34934, 10, -4 }, { 48288, 10, -4 }, { 57126, 10, -4 } }, y { { -37495, 10, -4 }, { -10348, 10, -4 }, { -13387, 10, -4 }, { 15349, 10, -4 }, { 33532, 10, -4 }, { 24171, 10, -4 }, { 5112, 10, -4 }, { -1709, 10, -4 }, { -2176, 10, -4 }, { -3056, 10, -4 }, { -3503, 10, -4 }, { 6247, 10, -4 }, { -5382, 10, -4 }, { 18845, 10, -4 }, { -3887, 10, -4 }, { -12037, 10, -4 }, { 8606, 10, -4 }, { 20188, 10, -4 }, { 6266, 10, -4 }, { -7347, 10, -4 }, { 15806, 10, -4 }, { -15175, 10, -4 }, { -14071, 10, -4 }, { -23823, 10, -4 }, { 24714, 10, -4 }, { -21611, 10, -4 }, { -31363, 10, -4 }, { 3343, 10, -3 }, { -30256, 10, -4 }, { 2436, 10, -3 }, { 15274, 10, -4 }, { -11691, 10, -4 }, { 4079, 10, -4 }, { -12197, 10, -4 }, { 3279, 10, -4 }, { 691, 10, -3 }, { -8468, 10, -4 }, { 6442, 10, -4 }, { -9243, 10, -4 }, { -15278, 10, -4 }, { 27852, 10, -4 }, { -17906, 10, -4 }, { -2438, 10, -4 }, { -17582, 10, -4 }, { 30093, 10, -4 }, { -23368, 10, -4 }, { -7446, 10, -4 }, { -2479, 10, -3 }, { 24975, 10, -4 }, { -20764, 10, -4 }, { -38088, 10, -4 }, { 40788, 10, -4 }, { 17455, 10, -4 }, { 3074, 10, -3 } }, z { { 1402, 10, -4 }, { -1012, 10, -4 }, { 55, 10, -3 }, { -8789, 10, -4 }, { 1393, 10, -4 }, { -18902, 10, -4 }, { -153, 10, -4 }, { -12975, 10, -4 }, { 12163, 10, -4 }, { -12901, 10, -4 }, { 11339, 10, -4 }, { 22, 10, -3 }, { 171, 10, -4 }, { 593, 10, -4 }, { 508, 10, -4 }, { -1377, 10, -4 }, { 885, 10, -4 }, { 927, 10, -4 }, { 1152, 10, -4 }, { 939, 10, -4 }, { 1554, 10, -4 }, { 1065, 10, -4 }, { 11753, 10, -4 }, { -9505, 10, -4 }, { 1204, 10, -3 }, { 11869, 10, -4 }, { -9391, 10, -4 }, { 11424, 10, -4 }, { 1297, 10, -4 }, { -824, 10, -3 }, { -61, 10, -4 }, { -14103, 10, -4 }, { -21765, 10, -4 }, { 13121, 10, -4 }, { 21295, 10, -4 }, { -13411, 10, -4 }, { -21964, 10, -4 }, { 12004, 10, -4 }, { 20049, 10, -4 }, { -118, 10, -4 }, { 623, 10, -4 }, { 7224, 10, -4 }, { -1322, 10, -4 }, { -10338, 10, -4 }, { 1192, 10, -4 }, { 341, 10, -4 }, { 20126, 10, -4 }, { -17943, 10, -4 }, { 20323, 10, -4 }, { 20193, 10, -4 }, { -17624, 10, -4 }, { 19221, 10, -4 }, { -26365, 10, -4 }, { -18937, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.21" }, value sval "02A8029B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 751277, 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 { 55915, 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 18410573942814545937", "10165383 225 18263648531998989148", "10190108 129 17834688466825549987", "10411042 1 18267866078182355930", "11445158 3 18340197505975357502", "11963148 33 18191863638029546107", "12107183 9 17913502242462933209", "12166972 35 18130221562874349322", "12236239 1 17917714630812609201", "12616971 3 18130781253438040631", "12730499 353 18339930431865753065", "13009979 54 17844813585926855088", "13383665 225 17895486864659203749", "13383668 362 18269820064753130530", "13533116 47 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3453, 10, -2 }, { 11, 10, -2 }, { 12, 10, -2 }, { -866, 10, -2 }, { 107, 10, -2 }, { -1065, 10, -2 }, { 0, 10, 0 }, { -3, 10, -1 }, { 19, 10, -2 }, { -6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1300545, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3143, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 16, 13, 9, 23, 18, 6, 12, 8, 4, 17, 21, 3, 19, 20, 11, 15, 10, 22, 14, 24, 5, 2, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.19", "10 0.27", "11 0.27", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.27", "18 -0.15", "19 -0.05", "2 -0.81", "20 -0.2", "21 0.36", "22 0.05", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.16", "29 0.19", "3 0.03", "30 0.72", "4 -0.62", "40 0.15", "41 0.15", "45 0.15", "46 0.27", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.4", "54 0.4", "6 -0.9", "7 0.14" } }, { 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 { 42, 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 { "11", "1 2 cation", "1 3 cation", "1 3 donor", "1 4 acceptor", "1 6 donor", "4 4 5 6 30 cation", "5 3 15 17 19 20 rings", "6 12 13 14 15 17 18 rings", "6 2 7 8 9 10 11 rings", "6 22 23 24 26 27 29 rings", "6 4 5 21 25 28 30 rings" } } }, count { heavy-atom 30, 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 9 } } }