PC-Compounds ::= { { id { id cid 70237222 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22 }, aid2 { 13, 14, 6, 8, 29, 9, 18, 32, 6, 7, 23, 24, 25, 26, 10, 27, 28, 9, 13, 14, 15, 30, 31, 12, 13, 16, 14, 17, 33, 34, 35, 19, 36, 20, 37, 21, 38, 39, 20, 40, 41, 22, 42, 43, 44 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -5099, 10, -4 }, { -25977, 10, -4 }, { 11613, 10, -4 }, { 283, 10, -4 }, { 35099, 10, -4 }, { 20584, 10, -4 }, { 45037, 10, -4 }, { -146, 10, -3 }, { -6727, 10, -4 }, { 59457, 10, -4 }, { -2405, 10, -3 }, { -29494, 10, -4 }, { -9849, 10, -4 }, { -21127, 10, -4 }, { 69354, 10, -4 }, { -32115, 10, -4 }, { -43026, 10, -4 }, { 1425, 10, -3 }, { -45588, 10, -4 }, { -51037, 10, -4 }, { 17488, 10, -4 }, { 22384, 10, -4 }, { 36457, 10, -4 }, { 37346, 10, -4 }, { 19169, 10, -4 }, { 18602, 10, -4 }, { 43717, 10, -4 }, { 42929, 10, -4 }, { 15782, 10, -4 }, { 60757, 10, -4 }, { 61683, 10, -4 }, { -5334, 10, -4 }, { 6853, 10, -3 }, { 79597, 10, -4 }, { 67606, 10, -4 }, { -28101, 10, -4 }, { -47515, 10, -4 }, { 16878, 10, -4 }, { 20499, 10, -4 }, { -51829, 10, -4 }, { -61527, 10, -4 }, { 15898, 10, -4 }, { 2461, 10, -3 }, { 24244, 10, -4 } }, y { { 24738, 10, -4 }, { -24071, 10, -4 }, { 3815, 10, -4 }, { -22678, 10, -4 }, { 8558, 10, -4 }, { 10983, 10, -4 }, { 16381, 10, -4 }, { 129, 10, -3 }, { -11023, 10, -4 }, { 13623, 10, -4 }, { 11809, 10, -4 }, { -915, 10, -4 }, { 13497, 10, -4 }, { -1287, 10, -3 }, { 21669, 10, -4 }, { 23111, 10, -4 }, { -239, 10, -3 }, { -23952, 10, -4 }, { 21616, 10, -4 }, { 8881, 10, -4 }, { -38435, 10, -4 }, { -43635, 10, -4 }, { 11356, 10, -4 }, { -216, 10, -3 }, { 7838, 10, -4 }, { 2174, 10, -3 }, { 13616, 10, -4 }, { 27112, 10, -4 }, { -2451, 10, -4 }, { 1615, 10, -3 }, { 2944, 10, -4 }, { -31148, 10, -4 }, { 19164, 10, -4 }, { 19533, 10, -4 }, { 32414, 10, -4 }, { 33154, 10, -4 }, { -12217, 10, -4 }, { -18343, 10, -4 }, { -20558, 10, -4 }, { 30387, 10, -4 }, { 7721, 10, -4 }, { -45058, 10, -4 }, { -54229, 10, -4 }, { -37491, 10, -4 } }, z { { -5047, 10, -4 }, { 5, 10, -2 }, { -8832, 10, -4 }, { -5807, 10, -4 }, { -4245, 10, -4 }, { -188, 10, -4 }, { 4399, 10, -4 }, { -5646, 10, -4 }, { -4246, 10, -4 }, { 129, 10, -4 }, { -278, 10, -4 }, { 1165, 10, -4 }, { -3753, 10, -4 }, { -758, 10, -4 }, { 8404, 10, -4 }, { 1583, 10, -4 }, { 4471, 10, -4 }, { -2659, 10, -4 }, { 4875, 10, -4 }, { 6319, 10, -4 }, { -849, 10, -4 }, { 10464, 10, -4 }, { -14772, 10, -4 }, { -3564, 10, -4 }, { 10225, 10, -4 }, { -679, 10, -4 }, { 14929, 10, -4 }, { 3576, 10, -4 }, { -15618, 10, -4 }, { -10458, 10, -4 }, { 1215, 10, -4 }, { -6054, 10, -4 }, { 19029, 10, -4 }, { 5194, 10, -4 }, { 7258, 10, -4 }, { 515, 10, -4 }, { 5654, 10, -4 }, { 6386, 10, -4 }, { -10966, 10, -4 }, { 6315, 10, -4 }, { 8883, 10, -4 }, { -9326, 10, -4 }, { 11122, 10, -4 }, { 19203, 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 "042FBC2600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 572055, 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 { 50769, 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 { "10411042 1 17476356578997503638", "10493431 412 18411699919940460028", "1100329 8 17617377728684043583", "12236239 1 17676769876667226132", "12788726 201 17468212475433397550", "12930653 34 18410299145989468279", "13140716 1 18051143780862315721", "13540713 4 17970912155322177693", "14178342 30 18262809574129246839", "14466204 15 18411699906892430848", "14790565 3 18337396057996642380", "15042514 8 17904483257338130062", "15927050 60 18413108385983856654", "16120349 306 18336819879727975050", "16945 1 18337688506957133589", "19784866 170 18409171012683502140", "20600515 1 16974767651361121414", "20642791 35 18268719311879643038", "21304253 13 17691686688891237210", "21859007 373 17026271095320508845", "22224240 67 18342176708451826433", "2334 1 17619079760362525549", "23366157 5 18042135258040482726", "23559900 14 17979354162070462711", "2748010 2 18192447277245795693", "3411729 13 18339644438862943938", "350125 39 17976831882586151405", "43471831 8 18408323306583199830", "5104073 3 18194138322003380889", "5265222 85 18266188412659809916", "5385378 56 18339932514956481928", "58807428 26 18408885157277869546", "59554788 62 18040995120575166407", "59755656 215 18338522937223990004", "7364860 26 18268153058631945935", "79837 15 18190747625031729202", "9981440 41 18335988652589083819" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43105, 10, -2 }, { 117, 10, -1 }, { 443, 10, -2 }, { 83, 10, -2 }, { 1328, 10, -2 }, { 578, 10, -2 }, { -6, 10, -2 }, { -1132, 10, -2 }, { -376, 10, -2 }, { 364, 10, -2 }, { -87, 10, -2 }, { 24, 10, -2 }, { 9, 10, -2 }, { -8, 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 { 899335, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2435, 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 { 2, 69, 42, 86, 25, 7, 40, 30, 51, 64, 61, 88, 62, 87, 5, 80, 68, 17, 20, 56, 49, 90, 81, 52, 57, 14, 71, 92, 41, 28, 13, 67, 47, 55, 95, 63, 73, 70, 72, 76, 94, 12, 93, 1, 83, 59, 3, 26, 45, 48, 75, 33, 77, 22, 29, 58, 36, 18, 6, 37, 54, 82, 89, 32, 39, 23, 84, 53, 65, 8, 44, 15, 85, 9, 19, 66, 16, 31, 11, 10, 24, 43, 79, 38, 50, 74, 60, 78, 35, 46, 91, 34, 27, 21, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.57", "11 0.09", "12 0.09", "13 0.47", "14 0.47", "16 -0.15", "17 -0.15", "18 0.51", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.29", "22 -0.3", "29 0.4", "3 -0.87", "32 0.4", "36 0.15", "37 0.15", "4 -0.87", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "6 0.37", "8 0.11", "9 0.11" } }, { 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 { 8, 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 { "10", "1 1 acceptor", "1 15 hydrophobe", "1 2 acceptor", "1 22 hydrophobe", "1 3 cation", "1 3 donor", "1 4 cation", "1 4 donor", "6 11 12 16 17 19 20 rings", "6 8 9 11 12 13 14 rings" } } }, count { heavy-atom 22, 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 21 } } }