PC-Compounds ::= { { id { id cid 3539 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 13, 17, 15, 17, 4, 7, 27, 10, 22, 38, 39, 7, 8, 23, 24, 14, 25, 9, 11, 10, 12, 16, 13, 26, 15, 28, 15, 29, 30, 31, 18, 19, 32, 33, 20, 34, 21, 35, 22, 36, 22, 37 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 6, bottom 14, below 25, 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 }, conformers { { x { { -39585, 10, -4 }, { -21994, 10, -4 }, { -5201, 10, -4 }, { 6802, 10, -4 }, { 56615, 10, -4 }, { -14573, 10, -4 }, { -1312, 10, -3 }, { -16235, 10, -4 }, { -59, 10, -2 }, { 659, 10, -3 }, { -27943, 10, -4 }, { -7225, 10, -4 }, { -28959, 10, -4 }, { -26835, 10, -4 }, { -18912, 10, -4 }, { 19725, 10, -4 }, { -35113, 10, -4 }, { 20761, 10, -4 }, { 30795, 10, -4 }, { 3304, 10, -3 }, { 43073, 10, -4 }, { 44196, 10, -4 }, { -5616, 10, -4 }, { -22909, 10, -4 }, { -8246, 10, -4 }, { -36017, 10, -4 }, { -3761, 10, -4 }, { 496, 10, -4 }, { -32258, 10, -4 }, { -25838, 10, -4 }, { -3301, 10, -3 }, { -34931, 10, -4 }, { -42262, 10, -4 }, { 12354, 10, -4 }, { 30139, 10, -4 }, { 33804, 10, -4 }, { 5169, 10, -3 }, { 647, 10, -2 }, { 57431, 10, -4 } }, y { { 20985, 10, -4 }, { 29937, 10, -4 }, { -2819, 10, -3 }, { -22376, 10, -4 }, { 15962, 10, -4 }, { -20901, 10, -4 }, { -32161, 10, -4 }, { -727, 10, -3 }, { -1868, 10, -4 }, { -9812, 10, -4 }, { 142, 10, -4 }, { 10705, 10, -4 }, { 12527, 10, -4 }, { -36845, 10, -4 }, { 17645, 10, -4 }, { -3034, 10, -4 }, { 31977, 10, -4 }, { 7258, 10, -4 }, { -7087, 10, -4 }, { 13586, 10, -4 }, { -76, 10, -3 }, { 9577, 10, -4 }, { -20578, 10, -4 }, { -23078, 10, -4 }, { -40696, 10, -4 }, { -3708, 10, -4 }, { -36462, 10, -4 }, { 14882, 10, -4 }, { -28832, 10, -4 }, { -45246, 10, -4 }, { -40254, 10, -4 }, { 41067, 10, -4 }, { 33391, 10, -4 }, { 10443, 10, -4 }, { -15056, 10, -4 }, { 21587, 10, -4 }, { -3964, 10, -4 }, { 13074, 10, -4 }, { 23474, 10, -4 } }, z { { 4041, 10, -4 }, { -9774, 10, -4 }, { -8931, 10, -4 }, { -681, 10, -3 }, { 4628, 10, -4 }, { 13244, 10, -4 }, { 2822, 10, -4 }, { 6976, 10, -4 }, { -1098, 10, -4 }, { -3303, 10, -4 }, { 9096, 10, -4 }, { -7136, 10, -4 }, { 3079, 10, -4 }, { -2122, 10, -4 }, { -4805, 10, -4 }, { -1228, 10, -4 }, { -4149, 10, -4 }, { 8056, 10, -4 }, { -8593, 10, -4 }, { 10002, 10, -4 }, { -6646, 10, -4 }, { 2651, 10, -4 }, { 19597, 10, -4 }, { 20039, 10, -4 }, { 7702, 10, -4 }, { 15237, 10, -4 }, { -14725, 10, -4 }, { -13505, 10, -4 }, { -7264, 10, -4 }, { -9087, 10, -4 }, { 6259, 10, -4 }, { 1972, 10, -4 }, { -12336, 10, -4 }, { 14148, 10, -4 }, { -15949, 10, -4 }, { 17322, 10, -4 }, { -12448, 10, -4 }, { -717, 10, -4 }, { 1135, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00000DD300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 83971, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50915, 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 { "10165383 225 18269014014928084440", "10319926 262 18340190982827051432", "10369192 42 16482205619574517232", "10411042 1 17833552671039744219", "10670039 82 17975422631493564836", "11045515 52 17835787969810455975", "11101153 10 17831580147870532828", "11265709 11 17976543037514301403", "11370993 70 18337953368167146652", "11833330 49 18192990654569272083", "12107183 9 18190164695538611602", "12173636 292 18336264535592240861", "12403259 415 18339654329840356112", "12500047 106 18410294688081894704", "12553582 1 17759544534657333647", "12730499 353 18122633751954163761", "12788726 201 18190163771266594075", "13004483 165 17979627163092496699", "13140716 1 18047200927474401027", "13681431 1 17043722418968835863", "138480 1 17113255538577912103", "13878862 14 16964063905687049493", "14178342 30 18261950847327160834", "14466204 15 17472409959840213090", "14508225 48 18052809544930608903", "15042514 8 18263371446230558299", "15230672 131 18263089821742817398", "16087824 20 18410009984292584591", "16945 1 18260554449847097251", "17357779 13 17984971859113622583", "17980427 26 17978776918507526925", "20510252 161 18412549790699362529", "20600515 1 17837791275606428399", "21033648 29 18340762650699855416", "21524375 3 18190744128785437843", "22149856 69 17829920667535021425", "22182313 1 18191894261409597291", "22907989 373 18263922309760529981", "23227448 37 18338799021716609220", "23402539 116 18339639070449573823", "23419403 2 16984949399142702463", "23557571 272 18270691981905462948", "23558518 356 18333732442176632074", "23559900 14 17906451022010333042", "238 59 17905870497382754141", "25 1 18127410055628157000", "2748010 2 18046369456345189383", "3187 122 17833526261248541576", "350125 39 17983298415675394272", "3729539 64 17764611827816283054", "474 4 18052814750294042321", "495365 180 17905593420500293189", "633830 44 17986389975578618261", "6442390 28 18338242553110910841", "7097593 13 18041262298043721874", "7364860 26 17544192680213585323", "7399639 24 17697304480639702200", "7808743 9 18335985350413698124", "81228 2 18189612920267355859", "84936 182 17836926702836712769", "9981440 41 18264482876234260617" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42607, 10, -2 }, { 8, 10, 0 }, { 403, 10, -2 }, { 104, 10, -2 }, { 1012, 10, -2 }, { 15, 10, -1 }, { -1, 10, -1 }, { -53, 10, -1 }, { -81, 10, -2 }, { -556, 10, -2 }, { 66, 10, -2 }, { 5, 10, -2 }, { 7, 10, -2 }, { 111, 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 { 948064, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 225, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.36", "10 0.28", "11 -0.15", "12 -0.15", "13 0.08", "15 0.08", "16 0.09", "17 0.56", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.1", "26 0.15", "27 0.36", "28 0.15", "3 -0.58", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.4", "39 0.4", "4 -0.5", "5 -0.9", "6 0.14", "7 0.27", "8 -0.14", "9 0.09" } }, { 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 { 22, 10, -1 } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 5 donor", "5 1 2 13 15 17 rings", "6 16 18 19 20 21 22 rings", "6 8 9 11 12 13 15 rings", "7 3 4 6 7 8 9 10 rings" } } }, count { heavy-atom 22, 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 2 } } }