PC-Compounds ::= { { id { id cid 2327 }, 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 }, element { o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 14, 14, 15, 15, 16, 17, 17 }, aid2 { 12, 30, 15, 31, 16, 32, 13, 18, 33, 7, 9, 22, 13, 24, 11, 28, 29, 10, 19, 20, 12, 14, 13, 15, 21, 16, 17, 23, 25, 26, 18, 18, 27 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 8, top 13, bottom 15, below 21, 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 }, conformers { { x { { 14238, 10, -4 }, { -5467, 10, -3 }, { 40585, 10, -4 }, { -28107, 10, -4 }, { 55298, 10, -4 }, { -7707, 10, -4 }, { -20756, 10, -4 }, { -444, 10, -2 }, { 1345, 10, -4 }, { 15724, 10, -4 }, { -44004, 10, -4 }, { 21483, 10, -4 }, { -30266, 10, -4 }, { 23055, 10, -4 }, { -55283, 10, -4 }, { 34815, 10, -4 }, { 36385, 10, -4 }, { 42265, 10, -4 }, { -1278, 10, -4 }, { 233, 10, -4 }, { -45118, 10, -4 }, { -5486, 10, -4 }, { 18579, 10, -4 }, { -22982, 10, -4 }, { -65057, 10, -4 }, { -54644, 10, -4 }, { 42072, 10, -4 }, { -36692, 10, -4 }, { -43178, 10, -4 }, { 19957, 10, -4 }, { -46619, 10, -4 }, { 49821, 10, -4 }, { 58838, 10, -4 } }, y { { -18277, 10, -4 }, { 1872, 10, -4 }, { -20412, 10, -4 }, { -11184, 10, -4 }, { 2437, 10, -4 }, { 6937, 10, -4 }, { 8841, 10, -4 }, { -2558, 10, -4 }, { 6931, 10, -4 }, { 5547, 10, -4 }, { 2784, 10, -4 }, { -7024, 10, -4 }, { -802, 10, -4 }, { 17046, 10, -4 }, { -334, 10, -3 }, { -8119, 10, -4 }, { 15952, 10, -4 }, { 337, 10, -3 }, { -1143, 10, -4 }, { 16223, 10, -4 }, { 13688, 10, -4 }, { 14778, 10, -4 }, { 269, 10, -2 }, { 17337, 10, -4 }, { -722, 10, -4 }, { -14264, 10, -4 }, { 24983, 10, -4 }, { 1252, 10, -4 }, { -12677, 10, -4 }, { -26018, 10, -4 }, { -1604, 10, -4 }, { -19201, 10, -4 }, { 11389, 10, -4 } }, z { { 5906, 10, -4 }, { -17279, 10, -4 }, { -1915, 10, -4 }, { -7587, 10, -4 }, { -7193, 10, -4 }, { -2629, 10, -4 }, { 1607, 10, -4 }, { 17817, 10, -4 }, { 8783, 10, -4 }, { 4538, 10, -4 }, { 4225, 10, -4 }, { 3281, 10, -4 }, { -136, 10, -3 }, { 191, 10, -3 }, { -4046, 10, -4 }, { -674, 10, -4 }, { -2046, 10, -4 }, { -3338, 10, -4 }, { 15745, 10, -4 }, { 14546, 10, -4 }, { 4394, 10, -4 }, { -876, 10, -3 }, { 286, 10, -3 }, { 6704, 10, -4 }, { 142, 10, -4 }, { -4633, 10, -4 }, { -4092, 10, -4 }, { 2329, 10, -3 }, { 17676, 10, -4 }, { 4486, 10, -4 }, { -21475, 10, -4 }, { -4726, 10, -4 }, { -8588, 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 "0000091700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 327592, 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 { 57327, 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 { "10912923 1 17489872652483647537", "11287383 113 17385449850954774320", "11471102 20 18409448089792848504", "12107183 9 17624427372154716777", "12236239 1 17703796911733107488", "12507557 5 10303814280904902131", "12596602 18 16200430281902424883", "128620 24 16225765224740094785", "13760787 5 18343304769048764409", "13836976 161 18410578409574382462", "14573314 32 18040710342990430301", "14576447 43 18343866602468788348", "15188451 53 14332829531531401421", "15242433 33 18342176678291817471", "15375358 24 17676202490138578025", "15477762 27 18411703158567282256", "17834072 33 18131066069593176901", "19489759 90 15195571191431226761", "200 152 18272369763397719273", "20281475 54 18202278117529970099", "20645477 70 18410288090806672639", "22289505 5 18041270011198765692", "23402539 116 15285356249397035203", "23402655 69 18408603647530035332", "23557571 272 17095234796312070349", "23559900 14 18269268122394453096", "23596394 208 17968086482899056791", "2871803 45 18260544493991455856", "29717793 49 17847063276637284517", "3060560 45 18334294279964956910", "42 15 12031790275064456777", "42630746 31 18343297102869939688", "465052 167 17846781836083265159", "522135 26 18413106165057625864", "5281201 14 18113618958653794940", "542803 24 12829489238234117277", "573450 72 16988846068889181369", "77779 3 18411139134423800057" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32614, 10, -2 }, { 1291, 10, -2 }, { 152, 10, -2 }, { 103, 10, -2 }, { 1016, 10, -2 }, { 31, 10, -2 }, { 4, 10, -2 }, { 99, 10, -2 }, { -297, 10, -2 }, { -19, 10, -1 }, { 5, 10, -2 }, { 136, 10, -2 }, { 1, 10, -2 }, { -16, 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 { 671204, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1869, 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, 43, 26, 17, 19, 82, 56, 58, 46, 48, 86, 89, 6, 7, 54, 85, 61, 95, 4, 69, 15, 27, 59, 13, 64, 36, 45, 91, 31, 55, 83, 60, 22, 57, 50, 11, 20, 10, 80, 42, 5, 2, 63, 3, 75, 96, 18, 14, 76, 53, 92, 12, 29, 8, 30, 37, 72, 68, 73, 52, 51, 93, 25, 62, 78, 32, 34, 87, 66, 49, 98, 38, 39, 81, 65, 67, 99, 90, 74, 33, 97, 9, 70, 84, 24, 28, 79, 88, 94, 21, 71, 16, 47, 77, 35, 23, 41, 44, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.53", "10 -0.14", "11 0.33", "12 0.08", "13 0.57", "14 -0.15", "15 0.28", "16 0.08", "17 -0.15", "18 0.08", "2 -0.68", "22 0.36", "23 0.15", "24 0.37", "27 0.15", "28 0.36", "29 0.36", "3 -0.53", "30 0.45", "31 0.4", "32 0.45", "33 0.45", "4 -0.57", "5 -0.53", "6 -0.64", "7 -0.42", "8 -0.99", "9 0.41" } }, { 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 { 6, 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 { "11", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 donor", "1 8 cation", "1 8 donor", "6 10 12 14 16 17 18 rings" } } }, count { heavy-atom 18, 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 38 } } }