PC-Compounds ::= { { id { id cid 70363899 }, 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 }, element { o, o, o, o, o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 18, 18, 18 }, aid2 { 12, 13, 10, 26, 11, 27, 14, 30, 19, 7, 12, 15, 17, 15, 17, 19, 34, 35, 11, 12, 20, 13, 21, 22, 14, 23, 24, 25, 16, 18, 28, 29, 19, 31, 32, 33 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 12, bottom 11, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 3, top 10, bottom 13, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 6, bottom 10, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 11, bottom 14, below 23, 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 }, conformers { { x { { 16981, 10, -4 }, { 17197, 10, -4 }, { 38748, 10, -4 }, { 25766, 10, -4 }, { -28492, 10, -4 }, { -4217, 10, -4 }, { -9147, 10, -4 }, { -25754, 10, -4 }, { -4539, 10, -3 }, { 17838, 10, -4 }, { 3194, 10, -3 }, { 10651, 10, -4 }, { 29471, 10, -4 }, { 28136, 10, -4 }, { -14151, 10, -4 }, { -11662, 10, -4 }, { -22213, 10, -4 }, { -23881, 10, -4 }, { -31819, 10, -4 }, { 13551, 10, -4 }, { 37952, 10, -4 }, { 11711, 10, -4 }, { 37124, 10, -4 }, { 1967, 10, -3 }, { 37298, 10, -4 }, { 22889, 10, -4 }, { 47576, 10, -4 }, { -8731, 10, -4 }, { -3408, 10, -4 }, { 24992, 10, -4 }, { -32349, 10, -4 }, { -21497, 10, -4 }, { -27021, 10, -4 }, { -48547, 10, -4 }, { -52496, 10, -4 } }, y { { 5712, 10, -4 }, { -21432, 10, -4 }, { -13578, 10, -4 }, { 3187, 10, -3 }, { 28315, 10, -4 }, { -3689, 10, -4 }, { 8588, 10, -4 }, { -712, 10, -3 }, { 12843, 10, -4 }, { -8025, 10, -4 }, { -353, 10, -3 }, { -5785, 10, -4 }, { 8349, 10, -4 }, { 21536, 10, -4 }, { -12966, 10, -4 }, { -27313, 10, -4 }, { 5969, 10, -4 }, { -36064, 10, -4 }, { 1632, 10, -3 }, { -1616, 10, -4 }, { -13, 10, -2 }, { -14247, 10, -4 }, { 9272, 10, -4 }, { 21377, 10, -4 }, { 23837, 10, -4 }, { -22181, 10, -4 }, { -10114, 10, -4 }, { -28869, 10, -4 }, { -30835, 10, -4 }, { 40173, 10, -4 }, { -33375, 10, -4 }, { -46601, 10, -4 }, { -3496, 10, -3 }, { 3269, 10, -4 }, { 19878, 10, -4 } }, z { { 10386, 10, -4 }, { -13301, 10, -4 }, { 1902, 10, -4 }, { 5515, 10, -4 }, { -4213, 10, -4 }, { 2771, 10, -4 }, { 54, 10, -3 }, { 1397, 10, -4 }, { -325, 10, -3 }, { -8867, 10, -4 }, { -5601, 10, -4 }, { 4398, 10, -4 }, { 361, 10, -3 }, { -3882, 10, -4 }, { 3269, 10, -4 }, { 5574, 10, -4 }, { -216, 10, -4 }, { 2546, 10, -4 }, { -2576, 10, -4 }, { -16669, 10, -4 }, { -14462, 10, -4 }, { 11281, 10, -4 }, { 114, 10, -2 }, { -10819, 10, -4 }, { -9406, 10, -4 }, { -21148, 10, -4 }, { 4059, 10, -4 }, { 16022, 10, -4 }, { -686, 10, -4 }, { 514, 10, -4 }, { 8951, 10, -4 }, { 4306, 10, -4 }, { -789, 10, -3 }, { -2062, 10, -4 }, { -4966, 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 "0431AAFB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 346237, 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 { 7381, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10608611 8 18411419552711896848", "12173636 292 18408036299957416693", "12500047 106 18335703819095562334", "12507560 14 18047741607996466898", "12553582 1 17614581653513627467", "12730499 353 18047477717259431105", "14223421 5 18194684988928407368", "14252887 29 9871167480413878437", "14648413 74 18411984676182429648", "15375462 6 18050289464274458174", "16945 1 18270981045836242786", "17134986 127 18191299386684326237", "18186145 218 18198629830622397129", "20233049 118 18116716201589600052", "20510252 161 18411422851684435569", "20645477 56 18408041827189994705", "21501502 16 18338802333167718002", "21524375 3 18041843879211851371", "23402539 116 18125709107097974684", "23557571 272 18119254105890368078", "23558518 356 18115869770482570554", "23559900 14 18341892983423812642", "25 1 18197218036090817839", "2748010 2 18200879607553802818", "3060560 45 18120366567139901759", "3084891 72 17978508637823544082", "6333272 397 18335981982942644473", "633830 44 18198901419017234237", "69090 78 18411416181436837143", "7097593 13 18042380501116053626", "7364860 26 17688024211485350363", "74978 22 18409166606242014578", "81228 2 18042691787397559227", "9709674 26 18342179976769127007", "9925002 15 16470367297345163444" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34174, 10, -2 }, { 673, 10, -2 }, { 367, 10, -2 }, { 85, 10, -2 }, { 32, 10, -2 }, { 42, 10, -2 }, { -8, 10, -2 }, { -262, 10, -2 }, { -45, 10, -2 }, { 211, 10, -2 }, { 0, 10, 0 }, { -37, 10, -2 }, { 17, 10, -2 }, { 104, 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 { 710988, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1958, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 12, 22, 5, 26, 25, 16, 24, 23, 13, 7, 17, 15, 27, 3, 14, 20, 10, 28, 18, 11, 4, 6, 21, 2, 9, 19, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.56", "10 0.28", "11 0.28", "12 0.54", "13 0.28", "14 0.28", "15 0.01", "16 0.18", "17 0.43", "19 0.72", "2 -0.68", "26 0.4", "27 0.4", "3 -0.68", "30 0.4", "34 0.37", "35 0.37", "4 -0.68", "5 -0.57", "6 0.31", "7 -0.71", "8 -0.57", "9 -0.8" } }, { 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 { 5, 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 { "14", "1 1 acceptor", "1 18 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 9 donor", "3 6 8 15 cation", "3 7 8 17 cation", "5 1 10 11 12 13 rings", "5 6 7 8 15 17 rings" } } }, count { heavy-atom 19, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }