PC-Compounds ::= { { id { id cid 11954311 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21 }, aid2 { 6, 44, 3, 6, 7, 13, 4, 8, 22, 5, 12, 23, 9, 11, 24, 10, 14, 9, 25, 26, 10, 27, 28, 29, 30, 31, 32, 15, 16, 33, 17, 34, 35, 36, 37, 38, 21, 39, 40, 17, 18, 19, 41, 42, 43, 20, 45, 46, 20, 47, 48, 49, 50, 51, 52, 53 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 6, bottom 7, below 13, parity clockwise, type tetrahedral }, tetrahedral { center 3, above 2, top 8, bottom 4, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 5, bottom 12, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 11, bottom 9, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 10, bottom 2, below 14, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 16, bottom 15, below 33, parity counterclockwise, 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 }, conformers { { x { { -43371, 10, -4 }, { -19363, 10, -4 }, { -12075, 10, -4 }, { 277, 10, -3 }, { 9807, 10, -4 }, { -34031, 10, -4 }, { -12756, 10, -4 }, { -20949, 10, -4 }, { 2364, 10, -4 }, { -35269, 10, -4 }, { 24728, 10, -4 }, { 9693, 10, -4 }, { -18662, 10, -4 }, { -37493, 10, -4 }, { 31414, 10, -4 }, { 32669, 10, -4 }, { 24582, 10, -4 }, { 46291, 10, -4 }, { 47625, 10, -4 }, { 53571, 10, -4 }, { -51545, 10, -4 }, { -1246, 10, -3 }, { 3816, 10, -4 }, { 9568, 10, -4 }, { -14033, 10, -4 }, { -17517, 10, -4 }, { -19788, 10, -4 }, { -18588, 10, -4 }, { 4083, 10, -4 }, { 6527, 10, -4 }, { -40487, 10, -4 }, { -40728, 10, -4 }, { 25108, 10, -4 }, { 5985, 10, -4 }, { 7299, 10, -4 }, { -23629, 10, -4 }, { -8416, 10, -4 }, { -23466, 10, -4 }, { -37088, 10, -4 }, { -30489, 10, -4 }, { 31293, 10, -4 }, { 28853, 10, -4 }, { 29863, 10, -4 }, { -43659, 10, -4 }, { 50505, 10, -4 }, { 48115, 10, -4 }, { 52795, 10, -4 }, { 49235, 10, -4 }, { 52951, 10, -4 }, { 64202, 10, -4 }, { -58948, 10, -4 }, { -524, 10, -2 }, { -54476, 10, -4 } }, y { { 8286, 10, -4 }, { 4648, 10, -4 }, { -7421, 10, -4 }, { -8046, 10, -4 }, { 4991, 10, -4 }, { 1788, 10, -4 }, { 17432, 10, -4 }, { -19271, 10, -4 }, { 17758, 10, -4 }, { -13615, 10, -4 }, { 4997, 10, -4 }, { -20209, 10, -4 }, { 4899, 10, -4 }, { 6098, 10, -4 }, { -8585, 10, -4 }, { 15808, 10, -4 }, { -19731, 10, -4 }, { -8984, 10, -4 }, { 15537, 10, -4 }, { 1747, 10, -4 }, { 1874, 10, -4 }, { -6502, 10, -4 }, { -8987, 10, -4 }, { 5058, 10, -4 }, { 18128, 10, -4 }, { 26338, 10, -4 }, { -27533, 10, -4 }, { -23146, 10, -4 }, { 19394, 10, -4 }, { 26526, 10, -4 }, { -16406, 10, -4 }, { -18508, 10, -4 }, { 7442, 10, -4 }, { -29354, 10, -4 }, { -20964, 10, -4 }, { 13838, 10, -4 }, { 5121, 10, -4 }, { -3812, 10, -4 }, { 17039, 10, -4 }, { 2071, 10, -4 }, { 14474, 10, -4 }, { 25776, 10, -4 }, { -29154, 10, -4 }, { 3653, 10, -4 }, { -18793, 10, -4 }, { -7409, 10, -4 }, { 23006, 10, -4 }, { 18322, 10, -4 }, { -549, 10, -4 }, { 1755, 10, -4 }, { 4589, 10, -4 }, { -8824, 10, -4 }, { 6951, 10, -4 } }, z { { -9283, 10, -4 }, { -5167, 10, -4 }, { 1117, 10, -4 }, { -2588, 10, -4 }, { 2045, 10, -4 }, { -685, 10, -4 }, { 27, 10, -3 }, { -2516, 10, -4 }, { -259, 10, -3 }, { -2229, 10, -4 }, { -2452, 10, -4 }, { 3763, 10, -4 }, { -20716, 10, -4 }, { 13624, 10, -4 }, { -876, 10, -4 }, { 5207, 10, -4 }, { 2235, 10, -4 }, { -3309, 10, -4 }, { 2082, 10, -4 }, { 4711, 10, -4 }, { 17356, 10, -4 }, { 12078, 10, -4 }, { -13474, 10, -4 }, { 13053, 10, -4 }, { 11137, 10, -4 }, { -4002, 10, -4 }, { 4576, 10, -4 }, { -12492, 10, -4 }, { -13289, 10, -4 }, { 2502, 10, -4 }, { -11461, 10, -4 }, { 5856, 10, -4 }, { -13164, 10, -4 }, { -1019, 10, -4 }, { 14439, 10, -4 }, { -24669, 10, -4 }, { -24514, 10, -4 }, { -25284, 10, -4 }, { 14315, 10, -4 }, { 21006, 10, -4 }, { 16019, 10, -4 }, { 2741, 10, -4 }, { 3438, 10, -4 }, { -17814, 10, -4 }, { -808, 10, -4 }, { -14015, 10, -4 }, { 8212, 10, -4 }, { -8405, 10, -4 }, { 15423, 10, -4 }, { 2048, 10, -4 }, { 977, 10, -3 }, { 19405, 10, -4 }, { 26622, 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 "00B6688700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 632439, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35615, 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 { "10 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27 17748823025244671216", "16945 1 18266729208301174862", "17349148 13 17386009476972572186", "1813 80 17385732408326450077", "18186145 218 18410289212257126750", "18785283 64 17824278204454405173", "19141452 34 18342178894669171455", "200 152 18201991153358241079", "20645477 70 18340758243841266038", "21033648 29 18261658316635573557", "21267235 1 18410863169658183942", "21421861 104 18115864110243163178", "21623110 236 18337674246885222741", "21637258 2 15575003931061281971", "22182313 1 18041837298910374303", "22854114 59 18333449846133634312", "23402539 116 18339632426034394638", "23559900 14 18412822487379890318", "2871803 45 18336822014089285428", "296302 2 18343021103216642142", "335352 9 18411134710781357462", "34797466 226 15697440060856571552", "34934 24 18409721850960920175", "3545911 37 18410012139236837486", "3680242 22 18408598137735770290", "474 4 18338516443154518152", "5104073 3 18340201994485200282", "542803 24 17418375792137818280", "59755656 215 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"2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.68", "11 0.14", "12 0.14", "15 -0.28", "17 -0.29", "18 0.14", "43 0.15", "44 0.4", "6 0.28" } }, { 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 { 3, 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 1 acceptor", "1 1 donor", "1 21 hydrophobe", "5 2 3 6 8 10 rings", "6 11 15 16 18 19 20 rings", "6 2 3 4 5 7 9 rings", "6 4 5 11 12 15 17 rings" } } }, count { heavy-atom 21, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }