PC-Compound ::= { id { id cid 5094796 }, 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 }, element { s, s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 16, 16, 16, 17, 18, 18, 18, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 3, 4, 12, 18, 11, 15, 19, 22, 19, 20, 10, 15, 16, 15, 20, 11, 14, 13, 13, 17, 23, 17, 24, 19, 25, 26, 27, 28, 29, 30, 21, 31, 32, 33, 34, 35, 36 }, order { double, double, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { -46663, 10, -4 }, { 5113, 10, -4 }, { -53166, 10, -4 }, { -50413, 10, -4 }, { 30239, 10, -4 }, { 20948, 10, -4 }, { 32615, 10, -4 }, { 12175, 10, -4 }, { 29973, 10, -4 }, { -1813, 10, -4 }, { -7492, 10, -4 }, { -29413, 10, -4 }, { -21141, 10, -4 }, { -10187, 10, -4 }, { 17758, 10, -4 }, { 1941, 10, -3 }, { -23977, 10, -4 }, { -49238, 10, -4 }, { 23419, 10, -4 }, { 32338, 10, -4 }, { 34762, 10, -4 }, { 34752, 10, -4 }, { -25155, 10, -4 }, { -6383, 10, -4 }, { 28619, 10, -4 }, { 13753, 10, -4 }, { -30341, 10, -4 }, { -45787, 10, -4 }, { -59933, 10, -4 }, { -43742, 10, -4 }, { 31008, 10, -4 }, { 29698, 10, -4 }, { 45517, 10, -4 }, { 26223, 10, -4 }, { 40006, 10, -4 }, { 41695, 10, -4 } }, y { { 1325, 10, -4 }, { 21641, 10, -4 }, { -867, 10, -3 }, { 15342, 10, -4 }, { -33406, 10, -4 }, { -19556, 10, -4 }, { 36955, 10, -4 }, { -2379, 10, -4 }, { 14064, 10, -4 }, { -2857, 10, -4 }, { 9286, 10, -4 }, { -14, 10, -3 }, { 10817, 10, -4 }, { -13723, 10, -4 }, { 9954, 10, -4 }, { -14177, 10, -4 }, { -12325, 10, -4 }, { -3235, 10, -4 }, { -22369, 10, -4 }, { 27137, 10, -4 }, { 28572, 10, -4 }, { -42256, 10, -4 }, { 20326, 10, -4 }, { -2337, 10, -3 }, { -11073, 10, -4 }, { -20295, 10, -4 }, { -20954, 10, -4 }, { -13484, 10, -4 }, { -2567, 10, -4 }, { 3685, 10, -4 }, { 19958, 10, -4 }, { 37546, 10, -4 }, { 29485, 10, -4 }, { -46207, 10, -4 }, { -5059, 10, -3 }, { -37064, 10, -4 } }, z { { -1223, 10, -4 }, { -1687, 10, -4 }, { 7128, 10, -4 }, { 26, 10, -4 }, { 2922, 10, -4 }, { -13017, 10, -4 }, { 7025, 10, -4 }, { 6289, 10, -4 }, { 3292, 10, -4 }, { 4909, 10, -4 }, { 645, 10, -4 }, { 1088, 10, -4 }, { -1298, 10, -4 }, { 7259, 10, -4 }, { 3196, 10, -4 }, { 1062, 10, -3 }, { 5338, 10, -4 }, { -1822, 10, -3 }, { -1369, 10, -4 }, { -372, 10, -4 }, { -15169, 10, -4 }, { -7383, 10, -4 }, { -4652, 10, -4 }, { 10446, 10, -4 }, { 15705, 10, -4 }, { 17711, 10, -4 }, { 7132, 10, -4 }, { -19707, 10, -4 }, { -20324, 10, -4 }, { -24629, 10, -4 }, { -20767, 10, -4 }, { -18831, 10, -4 }, { -16915, 10, -4 }, { -12983, 10, -4 }, { -2645, 10, -4 }, { -14058, 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 "004DBD8C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 554134, 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 { 35603, 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 18122627150056855258", "12107183 9 17911528597568687969", "12553582 1 17974849471595272043", "12730499 353 18338247079864094251", "12788726 201 17325496501671325162", "13009979 54 17773324426161793851", "13140716 1 18263636432938251872", "13533116 47 18343298176748686419", "13540713 4 18113345228093904187", "13583140 156 14834688307973231275", "138480 1 18338798888598587426", "13955234 65 18412829100833000226", "14508225 48 18049721819900781086", "15163728 17 17751945728499162604", "15475509 8 17623865521797390029", "15842332 3 17846230916554753625", "17492 89 18412261727728408443", "17539 30 17474948723636061150", "17818456 19 17559116458990849265", "1813 80 17985275066577397678", "18186145 218 17822570517584388275", "18915476 22 18265072360163236243", "20600515 1 17616219539355124872", "20645477 70 18408318887219899955", "21033648 29 12542355199513514429", "21054139 6 17914035753855555927", "21304303 282 17265218422583503620", "221490 88 18335988588591822419", "22182313 1 17822284683173798013", "23114952 82 18333449828742963860", "23366157 5 18186523189640482914", "23558518 356 18267314127318569649", "23559900 14 18411132498462081035", "23566358 27 18412261748491023783", "3057174 1 18195257830629465958", "312423 11 18272099249240734649", "5104073 3 18260266344184862897", "59755656 215 18409732863721472812", "60123966 16 18116693176259338589", "6025842 7 18411695517335315599", "6138700 20 18409738344669045454", "6669772 16 18270688700935519140", "7364860 26 18411138030780514520", "77188 2 18123751959553103338", "81228 2 17548430202427561778", "81539 233 18263080066795142004", "9709674 26 18408885122902456563", "9841814 1 18042114380399512810", "9981440 41 18194677300847388000" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42114, 10, -2 }, { 946, 10, -2 }, { 435, 10, -2 }, { 113, 10, -2 }, { 1181, 10, -2 }, { 166, 10, -2 }, { -43, 10, -2 }, { -56, 10, -2 }, { -202, 10, -2 }, { -897, 10, -2 }, { -8, 10, -1 }, { 11, 10, -2 }, { 7, 10, -2 }, { 39, 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 { 862462, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2459, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 20, 34, 24, 30, 23, 4, 32, 15, 28, 26, 17, 14, 7, 19, 25, 31, 2, 16, 33, 22, 8, 18, 29, 10, 12, 21, 3, 27, 13, 5, 6, 9, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "25", "1 1.2", "10 0.1", "11 0.1", "12 -0.01", "13 -0.15", "14 -0.15", "15 0.64", "16 0.43", "17 -0.15", "18 0.11", "19 0.66", "2 -0.24", "20 0.72", "21 0.06", "22 0.28", "23 0.15", "24 0.15", "27 0.15", "3 -0.65", "4 -0.65", "5 -0.43", "6 -0.57", "7 -0.57", "8 -0.52", "9 -0.66" } }, { 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 { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "5 2 8 10 11 15 rings", "6 10 11 12 13 14 17 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 1 } }