PC-Compounds ::= { { id { id cid 70634941 }, 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, 54 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 18, 18, 18, 19, 19, 19, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 17, 21, 20, 22, 17, 20, 6, 7, 11, 8, 12, 9, 25, 26, 10, 27, 28, 13, 29, 30, 15, 31, 32, 14, 17, 16, 33, 18, 34, 35, 16, 20, 19, 36, 37, 38, 39, 40, 41, 42, 43, 44, 23, 45, 46, 24, 47, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 } }, 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, 54 }, conformers { { x { { -21885, 10, -4 }, { -28179, 10, -4 }, { -1232, 10, -3 }, { -29998, 10, -4 }, { 9934, 10, -4 }, { 18565, 10, -4 }, { 1549, 10, -3 }, { 33451, 10, -4 }, { 13453, 10, -4 }, { 40714, 10, -4 }, { -3805, 10, -4 }, { 13454, 10, -4 }, { 195, 10, -2 }, { -8917, 10, -4 }, { 55754, 10, -4 }, { -287, 10, -4 }, { -12829, 10, -4 }, { 17824, 10, -4 }, { 62981, 10, -4 }, { -23213, 10, -4 }, { -31314, 10, -4 }, { -42166, 10, -4 }, { -40448, 10, -4 }, { -45762, 10, -4 }, { 10791, 10, -4 }, { 26008, 10, -4 }, { 37054, 10, -4 }, { 36292, 10, -4 }, { 2812, 10, -4 }, { 18149, 10, -4 }, { 38908, 10, -4 }, { 36705, 10, -4 }, { 20059, 10, -4 }, { 14703, 10, -4 }, { 30175, 10, -4 }, { 59895, 10, -4 }, { 57627, 10, -4 }, { -4134, 10, -4 }, { 22801, 10, -4 }, { 2221, 10, -3 }, { 7238, 10, -4 }, { 59295, 10, -4 }, { 7372, 10, -3 }, { 61571, 10, -4 }, { -37212, 10, -4 }, { -25941, 10, -4 }, { -44421, 10, -4 }, { -47898, 10, -4 }, { -47804, 10, -4 }, { -45731, 10, -4 }, { -34656, 10, -4 }, { -39955, 10, -4 }, { -43372, 10, -4 }, { -5641, 10, -3 } }, y { { 12936, 10, -4 }, { -17035, 10, -4 }, { 1084, 10, -3 }, { -17188, 10, -4 }, { 757, 10, -4 }, { -8296, 10, -4 }, { 13017, 10, -4 }, { -5943, 10, -4 }, { 25563, 10, -4 }, { -14678, 10, -4 }, { -164, 10, -3 }, { -19746, 10, -4 }, { 3795, 10, -3 }, { -13089, 10, -4 }, { -11951, 10, -4 }, { -22142, 10, -4 }, { 7834, 10, -4 }, { 50296, 10, -4 }, { -20309, 10, -4 }, { -15931, 10, -4 }, { 22384, 10, -4 }, { -1983, 10, -3 }, { 2688, 10, -3 }, { -20679, 10, -4 }, { 14498, 10, -4 }, { 1201, 10, -3 }, { -869, 10, -3 }, { 4577, 10, -4 }, { 2735, 10, -3 }, { 24052, 10, -4 }, { -25299, 10, -4 }, { -1269, 10, -3 }, { -26884, 10, -4 }, { 39697, 10, -4 }, { 36329, 10, -4 }, { -14173, 10, -4 }, { -1336, 10, -4 }, { -31113, 10, -4 }, { 48985, 10, -4 }, { 59033, 10, -4 }, { 52389, 10, -4 }, { -18064, 10, -4 }, { -18206, 10, -4 }, { -31002, 10, -4 }, { 17651, 10, -4 }, { 31004, 10, -4 }, { -29345, 10, -4 }, { -11802, 10, -4 }, { 34118, 10, -4 }, { 18317, 10, -4 }, { 31454, 10, -4 }, { -28538, 10, -4 }, { -11284, 10, -4 }, { -22798, 10, -4 } }, z { { -2955, 10, -4 }, { 591, 10, -3 }, { 17878, 10, -4 }, { -17036, 10, -4 }, { -632, 10, -4 }, { -6808, 10, -4 }, { 5917, 10, -4 }, { -703, 10, -3 }, { -2673, 10, -4 }, { 3222, 10, -4 }, { -567, 10, -4 }, { -12919, 10, -4 }, { 3933, 10, -4 }, { -6678, 10, -4 }, { 3157, 10, -4 }, { -12855, 10, -4 }, { 5911, 10, -4 }, { -478, 10, -3 }, { 13601, 10, -4 }, { -6778, 10, -4 }, { 2223, 10, -4 }, { 7131, 10, -4 }, { -8982, 10, -4 }, { 21812, 10, -4 }, { 15705, 10, -4 }, { 8728, 10, -4 }, { -17054, 10, -4 }, { -6189, 10, -4 }, { -4569, 10, -4 }, { -1248, 10, -3 }, { 1147, 10, -4 }, { 13243, 10, -4 }, { -17772, 10, -4 }, { 13633, 10, -4 }, { 5827, 10, -4 }, { -6747, 10, -4 }, { 5155, 10, -4 }, { -1764, 10, -3 }, { -14442, 10, -4 }, { 142, 10, -4 }, { -662, 10, -3 }, { 23661, 10, -4 }, { 13371, 10, -4 }, { 11729, 10, -4 }, { 10151, 10, -4 }, { 6329, 10, -4 }, { 2192, 10, -4 }, { 2363, 10, -4 }, { -5367, 10, -4 }, { -13304, 10, -4 }, { -1707, 10, -3 }, { 26753, 10, -4 }, { 26904, 10, -4 }, { 23116, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435CDBD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 516095, 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 { 25372, 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 { "10074138 170 17976519638737870584", "10382601 240 17909291391568174499", "10906281 52 18054801589269895672", "11680986 33 17984997994079367439", "12035758 1 18267314136019131153", "12644460 14 18194126445827781202", "13140716 1 18342461430291989784", "13540713 5 17699285782717344279", "13583140 156 18187649059640764843", "14178342 30 17986410909359618578", "14466204 15 18339357461685064874", "14790565 3 17404317677369241905", "14955137 171 18199211549767355858", "15042514 8 18266742381482823394", "16945 1 18124308569507048575", "17980427 23 18059848463578845444", "20600515 1 18127702539012716412", "20681677 274 18191031298715067211", "20739085 24 18051438411154880059", "21033648 29 17702926081391655970", "22182313 1 17916039961705872686", "23366157 5 18119807160925084572", "23402539 116 18128520588426669708", "23558518 356 18337951302546132281", "23559900 14 18335129942734524227", "25147074 1 17700694240011673447", "2748010 2 17843140116028155271", "3380486 145 18266750077536619280", "34934 24 18195240023320665486", "350125 39 18269850859241146665", "4409770 3 17901372408388809068", "5104073 3 18410004417571494202", "59554788 191 18342451543345398020", "90316 7 18339358544855249200" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 958, 10, -2 }, { 485, 10, -2 }, { 144, 10, -2 }, { 735, 10, -2 }, { 74, 10, -1 }, { 32, 10, -2 }, { -675, 10, -2 }, { 406, 10, -2 }, { 52, 10, -2 }, { -26, 10, -2 }, { -91, 10, -2 }, { -92, 10, -2 }, { 46, 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 { 94538, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2787, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 11, 30, 45, 42, 49, 40, 5, 26, 20, 35, 55, 34, 27, 19, 56, 44, 43, 36, 2, 23, 53, 9, 24, 14, 28, 51, 52, 48, 29, 13, 33, 21, 47, 8, 37, 12, 10, 38, 25, 22, 3, 41, 15, 54, 17, 4, 18, 31, 7, 46, 32, 50, 39, 6, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.43", "11 0.09", "12 -0.15", "14 0.09", "16 -0.15", "17 0.63", "2 -0.43", "20 0.63", "21 0.28", "22 0.28", "3 -0.57", "33 0.15", "38 0.15", "4 -0.57", "5 -0.14", "6 -0.14", "7 0.14", "8 0.14" } }, { 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 { 12, 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 { "5", "1 18 hydrophobe", "1 19 hydrophobe", "1 3 acceptor", "1 4 acceptor", "6 5 6 11 12 14 16 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 13 } } }