PC-Compounds ::= { { id { id cid 56051575 }, 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 }, element { f, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 26 }, aid2 { 18, 15, 20, 14, 8, 9, 11, 10, 14, 36, 7, 8, 10, 27, 9, 28, 29, 30, 31, 32, 33, 34, 35, 12, 13, 16, 37, 17, 38, 15, 19, 39, 18, 40, 18, 41, 42, 43, 44, 21, 22, 24, 45, 25, 46, 24, 25, 26, 47, 48, 49, 50, 51 }, order { single, single, 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, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 10, below 27, parity any, type tetrahedral }, tetrahedral { center 15, above 2, top 14, bottom 19, 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, 49, 50, 51 }, conformers { { x { { 62571, 10, -4 }, { -41471, 10, -4 }, { -3905, 10, -3 }, { 17667, 10, -4 }, { -24845, 10, -4 }, { -4924, 10, -4 }, { 3901, 10, -4 }, { 4882, 10, -4 }, { 17041, 10, -4 }, { -16867, 10, -4 }, { 28905, 10, -4 }, { 4064, 10, -3 }, { 28542, 10, -4 }, { -35427, 10, -4 }, { -42427, 10, -4 }, { 52014, 10, -4 }, { 39915, 10, -4 }, { 51651, 10, -4 }, { -57157, 10, -4 }, { -28846, 10, -4 }, { -20094, 10, -4 }, { -24767, 10, -4 }, { -3184, 10, -4 }, { -7264, 10, -4 }, { -11937, 10, -4 }, { 1053, 10, -3 }, { -8353, 10, -4 }, { -333, 10, -4 }, { 5536, 10, -4 }, { 5631, 10, -4 }, { 1616, 10, -4 }, { 25328, 10, -4 }, { 16837, 10, -4 }, { -13681, 10, -4 }, { -23086, 10, -4 }, { -22485, 10, -4 }, { 41343, 10, -4 }, { 1965, 10, -3 }, { -37984, 10, -4 }, { 61151, 10, -4 }, { 39644, 10, -4 }, { -62368, 10, -4 }, { -62091, 10, -4 }, { -58473, 10, -4 }, { -23141, 10, -4 }, { -3154, 10, -3 }, { -558, 10, -4 }, { -8851, 10, -4 }, { 16382, 10, -4 }, { 10028, 10, -4 }, { 15897, 10, -4 } }, y { { 14589, 10, -4 }, { 12296, 10, -4 }, { -14824, 10, -4 }, { -15741, 10, -4 }, { -16307, 10, -4 }, { -22312, 10, -4 }, { -33598, 10, -4 }, { -13941, 10, -4 }, { -26491, 10, -4 }, { -27242, 10, -4 }, { -8149, 10, -4 }, { -10543, 10, -4 }, { 1928, 10, -4 }, { -10905, 10, -4 }, { 445, 10, -4 }, { -2864, 10, -4 }, { 9608, 10, -4 }, { 7213, 10, -4 }, { -2666, 10, -4 }, { 16818, 10, -4 }, { 20179, 10, -4 }, { 18065, 10, -4 }, { 2603, 10, -3 }, { 24784, 10, -4 }, { 22672, 10, -4 }, { 30956, 10, -4 }, { -16274, 10, -4 }, { -3858, 10, -3 }, { -41171, 10, -4 }, { -17593, 10, -4 }, { -3507, 10, -4 }, { -33596, 10, -4 }, { -22318, 10, -4 }, { -32994, 10, -4 }, { -33794, 10, -4 }, { -12374, 10, -4 }, { -18221, 10, -4 }, { 4084, 10, -4 }, { 2046, 10, -4 }, { -4709, 10, -4 }, { 17449, 10, -4 }, { -3831, 10, -4 }, { 5547, 10, -4 }, { -11887, 10, -4 }, { 19415, 10, -4 }, { 15451, 10, -4 }, { 27372, 10, -4 }, { 23596, 10, -4 }, { 23021, 10, -4 }, { 39564, 10, -4 }, { 34144, 10, -4 } }, z { { 7919, 10, -4 }, { 1719, 10, -4 }, { -8973, 10, -4 }, { -1931, 10, -4 }, { 9348, 10, -4 }, { -3378, 10, -4 }, { -862, 10, -3 }, { 4932, 10, -4 }, { -11801, 10, -4 }, { 4593, 10, -4 }, { 537, 10, -4 }, { -6612, 10, -4 }, { 10175, 10, -4 }, { 2099, 10, -4 }, { 9443, 10, -4 }, { -4122, 10, -4 }, { 12665, 10, -4 }, { 5516, 10, -4 }, { 11571, 10, -4 }, { -1186, 10, -4 }, { 9144, 10, -4 }, { -14466, 10, -4 }, { -709, 10, -3 }, { 6191, 10, -4 }, { -17419, 10, -4 }, { -10251, 10, -4 }, { -11901, 10, -4 }, { -17392, 10, -4 }, { -85, 10, -3 }, { 15241, 10, -4 }, { 5001, 10, -4 }, { -10928, 10, -4 }, { -21933, 10, -4 }, { 13355, 10, -4 }, { -1609, 10, -4 }, { 18409, 10, -4 }, { -14257, 10, -4 }, { 1602, 10, -3 }, { 19335, 10, -4 }, { -9695, 10, -4 }, { 20175, 10, -4 }, { 2001, 10, -4 }, { 16877, 10, -4 }, { 17318, 10, -4 }, { 19542, 10, -4 }, { -2255, 10, -3 }, { 14342, 10, -4 }, { -27798, 10, -4 }, { -15012, 10, -4 }, { -17001, 10, -4 }, { -1253, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0357477700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 766063, 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 { 35523, 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 18264761057139840091", "10498660 4 18263360300336328660", "10670039 82 18261691306880293998", "10675989 125 14237141658522860319", "11014199 57 17619062180808870342", "11112241 14 17631428198886191737", "11513181 2 18057616566759525022", "11595378 159 17821720607580229418", "12422481 6 18263381307485786001", "12596602 18 16298677156561434226", "13140716 1 18120098535505987435", "13402501 40 18412265025471410057", "14081887 123 18339641131421504493", "14279260 333 17130156300082445134", "14466204 15 17687741645540253634", "14840074 17 18187940528574324021", "17357779 13 18268132309755429455", "17492 54 18117251754030783325", "18336668 15 18041560342276597933", "20600515 1 17676501561211776263", "21033648 29 17988357195475972274", "21623110 236 18411423942005332960", "23536364 44 17337897932255402094", "23559900 14 17835234550051756410", "238 59 17545857361833874452", "350125 39 18339646621123399422", "3524813 1 18272930518406594162", "392239 28 18272932713208793840", "469060 322 17313097570742046398", "5282940 2 17610073621342669588", "574716 61 14404604584934145330", "6287921 2 18271255931953177172", "6442390 28 18341613698843597310" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50609, 10, -2 }, { 1075, 10, -2 }, { 397, 10, -2 }, { 134, 10, -2 }, { 597, 10, -2 }, { 32, 10, -2 }, { 19, 10, -2 }, { -128, 10, -2 }, { -351, 10, -2 }, { -78, 10, -2 }, { 131, 10, -2 }, { -21, 10, -2 }, { -4, 10, -1 }, { 128, 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 { 1072348, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 286, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 24, 37, 82, 3, 42, 95, 51, 75, 12, 57, 65, 77, 87, 18, 60, 2, 89, 61, 16, 71, 85, 23, 5, 33, 55, 50, 6, 48, 35, 86, 32, 96, 88, 30, 13, 81, 47, 53, 28, 73, 10, 52, 49, 46, 67, 90, 4, 19, 56, 62, 36, 97, 70, 39, 91, 22, 84, 11, 26, 94, 83, 21, 29, 44, 63, 66, 9, 20, 41, 31, 92, 68, 93, 43, 7, 27, 79, 58, 8, 74, 15, 72, 78, 59, 25, 64, 40, 69, 76, 80, 34, 17, 38, 14, 45, 54 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.19", "10 0.3", "11 0.1", "12 -0.15", "13 -0.15", "14 0.57", "15 0.34", "16 -0.15", "17 -0.15", "18 0.19", "2 -0.36", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 0.14", "3 -0.57", "36 0.37", "37 0.15", "38 0.15", "4 -0.84", "40 0.15", "41 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.73", "8 0.37", "9 0.37" } }, { 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 { 8, 10, 0 } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "5 4 6 7 8 9 rings", "6 11 12 13 16 17 18 rings", "6 20 21 22 23 24 25 rings" } } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }