PC-Compounds ::= { { id { id cid 60187445 }, 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, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82 }, element { o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 33, 33, 34, 35, 35, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 43, 43, 43 }, aid2 { 11, 20, 17, 24, 75, 32, 37, 32, 42, 43, 12, 13, 17, 16, 22, 26, 14, 31, 32, 11, 12, 15, 44, 14, 45, 46, 47, 24, 25, 48, 49, 50, 51, 52, 53, 17, 18, 19, 21, 22, 27, 23, 54, 55, 23, 28, 29, 30, 56, 57, 58, 59, 60, 61, 62, 63, 33, 64, 35, 65, 34, 66, 36, 67, 68, 69, 70, 34, 71, 72, 36, 73, 74, 38, 39, 40, 76, 41, 77, 42, 78, 42, 79, 80, 81, 82 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, 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, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 15, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 14, bottom 10, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 7, top 24, bottom 25, below 48, parity clockwise, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82 }, conformers { { x { { 3856, 10, -4 }, { 13464, 10, -4 }, { -17261, 10, -4 }, { -37363, 10, -4 }, { -24685, 10, -4 }, { -73187, 10, -4 }, { 15654, 10, -4 }, { 42208, 10, -4 }, { -17617, 10, -4 }, { 8525, 10, -4 }, { 6349, 10, -4 }, { 19933, 10, -4 }, { 6374, 10, -4 }, { -5493, 10, -4 }, { 11813, 10, -4 }, { 29315, 10, -4 }, { 19039, 10, -4 }, { 28736, 10, -4 }, { 41535, 10, -4 }, { 6886, 10, -4 }, { 16727, 10, -4 }, { 49745, 10, -4 }, { 6292, 10, -4 }, { -7135, 10, -4 }, { 12325, 10, -4 }, { 47638, 10, -4 }, { 46933, 10, -4 }, { 15667, 10, -4 }, { 63119, 10, -4 }, { -5166, 10, -4 }, { -2114, 10, -3 }, { -26362, 10, -4 }, { 60287, 10, -4 }, { 68242, 10, -4 }, { 4255, 10, -4 }, { -6167, 10, -4 }, { -46393, 10, -4 }, { -44792, 10, -4 }, { -56998, 10, -4 }, { -53796, 10, -4 }, { -66002, 10, -4 }, { -644, 10, -2 }, { -70957, 10, -4 }, { -474, 10, -4 }, { 15493, 10, -4 }, { 27902, 10, -4 }, { 24203, 10, -4 }, { 5034, 10, -4 }, { -6816, 10, -4 }, { -394, 10, -3 }, { 4755, 10, -4 }, { 1216, 10, -3 }, { 21675, 10, -4 }, { 16878, 10, -4 }, { -186, 10, -4 }, { -9835, 10, -4 }, { -7438, 10, -4 }, { 1322, 10, -3 }, { 6058, 10, -4 }, { 22311, 10, -4 }, { 48833, 10, -4 }, { 41123, 10, -4 }, { 57351, 10, -4 }, { 40857, 10, -4 }, { 23671, 10, -4 }, { 69381, 10, -4 }, { -13395, 10, -4 }, { -20216, 10, -4 }, { -31635, 10, -4 }, { -15337, 10, -4 }, { 64482, 10, -4 }, { 7859, 10, -3 }, { 3483, 10, -4 }, { -15075, 10, -4 }, { -25712, 10, -4 }, { -36541, 10, -4 }, { -58296, 10, -4 }, { -5196, 10, -3 }, { -74244, 10, -4 }, { -61426, 10, -4 }, { -71845, 10, -4 }, { -7887, 10, -3 } }, y { { 5453, 10, -4 }, { -748, 10, -4 }, { 27824, 10, -4 }, { 1562, 10, -3 }, { -1045, 10, -4 }, { -23809, 10, -4 }, { 18848, 10, -4 }, { 3729, 10, -4 }, { 21358, 10, -4 }, { 29179, 10, -4 }, { 17298, 10, -4 }, { 26344, 10, -4 }, { 25741, 10, -4 }, { 19678, 10, -4 }, { 42128, 10, -4 }, { -927, 10, -4 }, { 5501, 10, -4 }, { -12985, 10, -4 }, { -15401, 10, -4 }, { -6603, 10, -4 }, { -21144, 10, -4 }, { -4734, 10, -4 }, { -182, 10, -2 }, { 18619, 10, -4 }, { 26645, 10, -4 }, { 15267, 10, -4 }, { -25646, 10, -4 }, { -32181, 10, -4 }, { -377, 10, -3 }, { -26325, 10, -4 }, { 35035, 10, -4 }, { 10846, 10, -4 }, { -24815, 10, -4 }, { -1403, 10, -3 }, { -40181, 10, -4 }, { -37232, 10, -4 }, { 5682, 10, -4 }, { -748, 10, -4 }, { 2202, 10, -4 }, { -10658, 10, -4 }, { -7708, 10, -4 }, { -14138, 10, -4 }, { -29972, 10, -4 }, { 30831, 10, -4 }, { 15972, 10, -4 }, { 21193, 10, -4 }, { 35732, 10, -4 }, { 36036, 10, -4 }, { 10936, 10, -4 }, { 28151, 10, -4 }, { 44731, 10, -4 }, { 50584, 10, -4 }, { 41367, 10, -4 }, { -6076, 10, -4 }, { -8156, 10, -4 }, { 14858, 10, -4 }, { 10242, 10, -4 }, { 16999, 10, -4 }, { 32999, 10, -4 }, { 31149, 10, -4 }, { 23385, 10, -4 }, { 18277, 10, -4 }, { 12547, 10, -4 }, { -34119, 10, -4 }, { -34589, 10, -4 }, { 4606, 10, -4 }, { -24327, 10, -4 }, { 36121, 10, -4 }, { 36862, 10, -4 }, { 42543, 10, -4 }, { -32681, 10, -4 }, { -13573, 10, -4 }, { -48683, 10, -4 }, { -43445, 10, -4 }, { 23016, 10, -4 }, { 1928, 10, -4 }, { 7181, 10, -4 }, { -15245, 10, -4 }, { -10376, 10, -4 }, { -35365, 10, -4 }, { -22758, 10, -4 }, { -37406, 10, -4 } }, z { { -10334, 10, -4 }, { 2597, 10, -3 }, { 26941, 10, -4 }, { -917, 10, -3 }, { -19046, 10, -4 }, { 6379, 10, -4 }, { 13892, 10, -4 }, { 7642, 10, -4 }, { -20025, 10, -4 }, { -8237, 10, -4 }, { -18018, 10, -4 }, { 1905, 10, -4 }, { 22824, 10, -4 }, { -27422, 10, -4 }, { -15799, 10, -4 }, { 8938, 10, -4 }, { 16918, 10, -4 }, { 2081, 10, -4 }, { -3772, 10, -4 }, { -17331, 10, -4 }, { 1328, 10, -4 }, { -141, 10, -4 }, { -7688, 10, -4 }, { 23038, 10, -4 }, { 36816, 10, -4 }, { 14575, 10, -4 }, { -11828, 10, -4 }, { 9932, 10, -4 }, { -4144, 10, -4 }, { -7615, 10, -4 }, { -15988, 10, -4 }, { -16357, 10, -4 }, { -15927, 10, -4 }, { -12131, 10, -4 }, { 9764, 10, -4 }, { 103, 10, -3 }, { -5251, 10, -4 }, { 7024, 10, -4 }, { -13616, 10, -4 }, { 10933, 10, -4 }, { -9709, 10, -4 }, { 2565, 10, -4 }, { 19054, 10, -4 }, { -2361, 10, -4 }, { -23948, 10, -4 }, { -3458, 10, -4 }, { 5647, 10, -4 }, { 19268, 10, -4 }, { -33886, 10, -4 }, { -34163, 10, -4 }, { -23662, 10, -4 }, { -8837, 10, -4 }, { -20527, 10, -4 }, { -21821, 10, -4 }, { -25539, 10, -4 }, { 13116, 10, -4 }, { 30065, 10, -4 }, { 41885, 10, -4 }, { 43177, 10, -4 }, { 36502, 10, -4 }, { 7366, 10, -4 }, { 22789, 10, -4 }, { 18806, 10, -4 }, { -14877, 10, -4 }, { 16895, 10, -4 }, { -1258, 10, -4 }, { -14424, 10, -4 }, { -5155, 10, -4 }, { -18565, 10, -4 }, { -2131, 10, -3 }, { -22142, 10, -4 }, { -15425, 10, -4 }, { 16477, 10, -4 }, { 907, 10, -4 }, { 26769, 10, -4 }, { 1357, 10, -3 }, { -23186, 10, -4 }, { 20588, 10, -4 }, { -16268, 10, -4 }, { 19284, 10, -4 }, { 27248, 10, -4 }, { 20469, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0396633500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1474212, 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 { 55914, 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 { "10076449 9 18341339920764708022", "10190108 129 18197232359627389312", "10653451 467 18412832390868489942", "11399939 17 17772463749281512847", "11578080 2 17699278082526381960", "12107698 1 17060620001738224747", "12156800 1 12542405807319008132", "12166972 35 18412553127999558715", "131258 38 17986938829475624202", "13383661 66 18270975531030124478", "13782708 43 18338510837958862150", "14068700 675 18342466923660324985", "14279260 333 17701816593156543174", "14955137 171 18334858315933337301", "15001296 14 17680425847640439751", "15721738 202 18410575106154363345", "16114785 44 15258853836244509416", "22223350 30 17981886655651616555", "23559900 14 18260259742951763357", "437795 51 18271803549479889574", "469060 322 18117010883522317276", "6823239 73 18040707083094564269", "86090 222 18408876347846499027" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 83476, 10, -2 }, { 1464, 10, -2 }, { 501, 10, -2 }, { 278, 10, -2 }, { 1438, 10, -2 }, { 17, 10, -2 }, { -146, 10, -2 }, { -1237, 10, -2 }, { 122, 10, -2 }, { 4, 10, -2 }, { -33, 10, -2 }, { 25, 10, -2 }, { 249, 10, -2 }, { 333, 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 { 1803671, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4575, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 36, 38, 37, 24, 25, 35, 30, 14, 2, 22, 26, 20, 7, 12, 28, 21, 29, 4, 27, 34, 31, 3, 11, 18, 5, 15, 17, 6, 8, 19, 33, 32, 9, 10, 13, 23, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "52", "1 -0.56", "11 0.28", "12 0.3", "13 0.3", "14 0.3", "16 -0.24", "17 0.71", "18 -0.05", "2 -0.57", "20 0.42", "21 0.05", "22 -0.15", "23 -0.14", "24 0.28", "26 0.26", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 0.3", "32 0.78", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.08", "38 -0.15", "39 -0.15", "4 -0.23", "40 -0.15", "41 -0.15", "42 0.08", "43 0.28", "5 -0.57", "6 -0.36", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 -0.66", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "75 0.4", "76 0.15", "77 0.15", "78 0.15", "79 0.15", "8 0.05", "9 -0.66" } }, { 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 { 92, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "1 6 acceptor", "1 8 cation", "5 8 16 18 19 22 rings", "6 19 22 27 29 33 34 rings", "6 21 23 28 30 35 36 rings", "6 37 38 39 40 41 42 rings" } } }, count { heavy-atom 43, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }