PC-Compound ::= { id { id cid 16800367 }, 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 { 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, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 10, 20, 7, 8, 9, 10, 11, 33, 16, 20, 42, 13, 17, 10, 27, 28, 14, 29, 30, 15, 31, 32, 12, 18, 13, 19, 20, 34, 35, 36, 37, 38, 39, 17, 23, 24, 22, 41, 21, 40, 22, 43, 44, 25, 45, 26, 46, 26, 47, 48 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, 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 { { -3779, 10, -3 }, { 579, 10, -3 }, { -8219, 10, -4 }, { -17204, 10, -4 }, { 243, 10, -2 }, { 8676, 10, -4 }, { -17354, 10, -4 }, { 24, 10, -3 }, { -15622, 10, -4 }, { -25542, 10, -4 }, { -20891, 10, -4 }, { -11278, 10, -4 }, { 3161, 10, -4 }, { 8539, 10, -4 }, { -619, 10, -3 }, { 3012, 10, -3 }, { 22246, 10, -4 }, { -34417, 10, -4 }, { -15194, 10, -4 }, { 11121, 10, -4 }, { -28721, 10, -4 }, { -38331, 10, -4 }, { 43601, 10, -4 }, { 28089, 10, -4 }, { 49308, 10, -4 }, { 41564, 10, -4 }, { -24196, 10, -4 }, { -12155, 10, -4 }, { -5644, 10, -4 }, { 7538, 10, -4 }, { -22776, 10, -4 }, { -21338, 10, -4 }, { -7221, 10, -4 }, { 13549, 10, -4 }, { 2603, 10, -4 }, { 16342, 10, -4 }, { 205, 10, -3 }, { -209, 10, -3 }, { -11675, 10, -4 }, { -7832, 10, -4 }, { -42491, 10, -4 }, { 30097, 10, -4 }, { -31768, 10, -4 }, { -48859, 10, -4 }, { 49703, 10, -4 }, { 22165, 10, -4 }, { 59785, 10, -4 }, { 46011, 10, -4 } }, y { { 14469, 10, -4 }, { -34342, 10, -4 }, { 30152, 10, -4 }, { 3365, 10, -4 }, { -21239, 10, -4 }, { -6868, 10, -4 }, { 26146, 10, -4 }, { 41278, 10, -4 }, { 33881, 10, -4 }, { 14217, 10, -4 }, { -9318, 10, -4 }, { -19071, 10, -4 }, { -16395, 10, -4 }, { 37417, 10, -4 }, { 38082, 10, -4 }, { -10859, 10, -4 }, { -3892, 10, -4 }, { -12161, 10, -4 }, { -31664, 10, -4 }, { -24875, 10, -4 }, { -34504, 10, -4 }, { -24754, 10, -4 }, { -7703, 10, -4 }, { 6412, 10, -4 }, { 2587, 10, -4 }, { 9637, 10, -4 }, { 3423, 10, -3 }, { 22777, 10, -4 }, { 50268, 10, -4 }, { 43921, 10, -4 }, { 41971, 10, -4 }, { 25354, 10, -4 }, { 4923, 10, -4 }, { 27776, 10, -4 }, { 37023, 10, -4 }, { 44933, 10, -4 }, { 30976, 10, -4 }, { 48115, 10, -4 }, { 38398, 10, -4 }, { -39349, 10, -4 }, { -5217, 10, -4 }, { -26442, 10, -4 }, { -44302, 10, -4 }, { -2698, 10, -3 }, { -13172, 10, -4 }, { 12022, 10, -4 }, { 5111, 10, -4 }, { 17662, 10, -4 } }, z { { -7025, 10, -4 }, { -1463, 10, -3 }, { -173, 10, -3 }, { -4571, 10, -4 }, { -10648, 10, -4 }, { 7658, 10, -4 }, { -12335, 10, -4 }, { -6114, 10, -4 }, { 10346, 10, -4 }, { -7712, 10, -4 }, { 6, 10, -4 }, { 2669, 10, -4 }, { 773, 10, -4 }, { -1824, 10, -3 }, { 2149, 10, -3 }, { -3332, 10, -4 }, { 5831, 10, -4 }, { 1889, 10, -4 }, { 7215, 10, -4 }, { -902, 10, -3 }, { 9098, 10, -4 }, { 6436, 10, -4 }, { -5151, 10, -4 }, { 13264, 10, -4 }, { 2314, 10, -4 }, { 11519, 10, -4 }, { -15197, 10, -4 }, { -21369, 10, -4 }, { -8343, 10, -4 }, { 1602, 10, -4 }, { 8388, 10, -4 }, { 1418, 10, -3 }, { -5742, 10, -4 }, { -16821, 10, -4 }, { -27423, 10, -4 }, { -19894, 10, -4 }, { 22756, 10, -4 }, { 19976, 10, -4 }, { 30975, 10, -4 }, { 9428, 10, -4 }, { 86, 10, -4 }, { -17167, 10, -4 }, { 1266, 10, -3 }, { 7915, 10, -4 }, { -12287, 10, -4 }, { 20451, 10, -4 }, { 97, 10, -3 }, { 17333, 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 "01005A6F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 766367, 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 { 45702, 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 { "10006869 2 18120652436538387651", "10165383 225 17327769204694772356", "10498660 4 18263073344970935253", "1100329 8 18335708260640482793", "12035759 4 14880613469477260303", "12403259 226 18343019987026746850", "12422481 6 17619316124976746936", "128993 33 17474948723124592180", "13140716 1 18410855511720777057", "13402501 40 18341324548126968481", "138480 1 15886578699258565941", "140371 6 18410582794699113525", "14123250 116 17769090151028080273", "14363568 33 17761507184582676136", "14466204 15 17182488500182233426", "14713325 29 18339934710159634058", "19311894 1 16327095877460210191", "19591789 44 16751007731681846309", "20465049 17 16758329873780729421", "20510252 161 18409165472413021851", "20905425 154 17902804289938736141", "21033648 29 18059564854172103002", "23536364 44 17484827934675458334", "23557571 272 18410299116088013302", "23558518 356 17695339283508414473", "238 59 16676384367057777701", "23845131 108 17760661261310494337", "3524813 1 18201431532326396578", "469060 322 18260843587040339425", "57091435 65 17614282594850772452", "6287921 2 17478607275109173042", "81228 2 18263660501650200235" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50341, 10, -2 }, { 708, 10, -2 }, { 6, 10, 0 }, { 147, 10, -2 }, { 366, 10, -2 }, { 561, 10, -2 }, { 14, 10, -2 }, { -431, 10, -2 }, { 123, 10, -2 }, { -208, 10, -2 }, { -62, 10, -2 }, { 4, 10, -1 }, { 107, 10, -2 }, { 105, 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 { 1078301, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2774, 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, 80, 78, 40, 94, 92, 84, 57, 41, 71, 89, 17, 58, 47, 51, 18, 104, 48, 30, 31, 82, 101, 44, 75, 5, 97, 43, 85, 22, 83, 20, 26, 90, 16, 99, 4, 79, 98, 11, 63, 77, 87, 66, 72, 54, 28, 69, 61, 70, 102, 42, 91, 3, 55, 56, 27, 6, 21, 68, 53, 25, 10, 59, 24, 37, 46, 93, 14, 74, 33, 13, 19, 50, 86, 96, 45, 60, 49, 32, 2, 39, 76, 88, 73, 81, 64, 52, 67, 103, 8, 36, 23, 100, 38, 34, 62, 15, 35, 65, 95, 9, 29, 12, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "34", "1 -0.57", "10 0.57", "11 0.12", "12 0.09", "13 0.36", "16 0.12", "17 0.18", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.63", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.81", "33 0.37", "4 -0.55", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.55", "6 -0.63", "7 0.33", "8 0.27", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 donor", "1 5 donor", "1 6 acceptor", "6 11 12 18 19 21 22 rings", "6 16 17 23 24 25 26 rings", "6 5 6 13 16 17 20 rings" } } }, count { heavy-atom 26, 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 8 } }