PC-Compounds ::= { { id { id cid 62236252 }, 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 { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20 }, aid2 { 8, 11, 10, 7, 10, 25, 14, 17, 6, 14, 34, 35, 36, 8, 21, 22, 23, 24, 10, 12, 13, 15, 16, 14, 26, 17, 27, 18, 28, 19, 29, 30, 20, 31, 20, 32, 33 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, double, 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 { { -27396, 10, -4 }, { 11096, 10, -4 }, { 811, 10, -4 }, { 38383, 10, -4 }, { 5418, 10, -3 }, { 56927, 10, -4 }, { -9145, 10, -4 }, { -21806, 10, -4 }, { 2002, 10, -3 }, { 10255, 10, -4 }, { -34439, 10, -4 }, { 32629, 10, -4 }, { 16581, 10, -4 }, { 41366, 10, -4 }, { -41268, 10, -4 }, { -34827, 10, -4 }, { 26035, 10, -4 }, { -48486, 10, -4 }, { -42044, 10, -4 }, { -48873, 10, -4 }, { -5064, 10, -4 }, { -11296, 10, -4 }, { -29094, 10, -4 }, { -19193, 10, -4 }, { 996, 10, -4 }, { 35311, 10, -4 }, { 6825, 10, -4 }, { -41465, 10, -4 }, { -2952, 10, -3 }, { 23824, 10, -4 }, { -5386, 10, -3 }, { -42347, 10, -4 }, { -54504, 10, -4 }, { 60432, 10, -4 }, { 66936, 10, -4 }, { 54907, 10, -4 } }, y { { 10362, 10, -4 }, { 19778, 10, -4 }, { 15629, 10, -4 }, { -18008, 10, -4 }, { -7044, 10, -4 }, { 1596, 10, -4 }, { 25962, 10, -4 }, { 20899, 10, -4 }, { 2476, 10, -4 }, { 13357, 10, -4 }, { 787, 10, -4 }, { 2838, 10, -4 }, { -8116, 10, -4 }, { -7552, 10, -4 }, { 4016, 10, -4 }, { -12255, 10, -4 }, { -18016, 10, -4 }, { -5798, 10, -4 }, { -22068, 10, -4 }, { -18841, 10, -4 }, { 34469, 10, -4 }, { 2919, 10, -3 }, { 29053, 10, -4 }, { 17496, 10, -4 }, { 10289, 10, -4 }, { 11203, 10, -4 }, { -9137, 10, -4 }, { 14101, 10, -4 }, { -14828, 10, -4 }, { -26532, 10, -4 }, { -3276, 10, -4 }, { -32223, 10, -4 }, { -26479, 10, -4 }, { -14817, 10, -4 }, { 3509, 10, -4 }, { -3085, 10, -4 } }, z { { -9704, 10, -4 }, { 10862, 10, -4 }, { -9511, 10, -4 }, { -717, 10, -3 }, { 6896, 10, -4 }, { 17189, 10, -4 }, { -854, 10, -3 }, { -1873, 10, -4 }, { -2207, 10, -4 }, { 426, 10, -4 }, { -3073, 10, -4 }, { 3641, 10, -4 }, { -10534, 10, -4 }, { 865, 10, -4 }, { 8653, 10, -4 }, { -8004, 10, -4 }, { -12675, 10, -4 }, { 15449, 10, -4 }, { -121, 10, -3 }, { 10517, 10, -4 }, { -2986, 10, -4 }, { -18782, 10, -4 }, { -1185, 10, -4 }, { 8233, 10, -4 }, { -18132, 10, -4 }, { 10012, 10, -4 }, { -15147, 10, -4 }, { 12675, 10, -4 }, { -17129, 10, -4 }, { -19025, 10, -4 }, { 24544, 10, -4 }, { -505, 10, -3 }, { 15799, 10, -4 }, { 5139, 10, -4 }, { 17252, 10, -4 }, { 26015, 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 "03B5A65C00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 605477, 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 { 42141, 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 { "11370993 144 17559964216430188111", "11552529 35 15696846298454166374", "12363563 72 18114471136279197701", "12553582 1 18340499936308280461", "12633257 1 17489311918817551807", "12892183 10 17561092375621781697", "13103583 49 18059872666035712137", "13533116 47 18057328495372488131", "13544653 18 18343863299058923085", "13911882 115 18202004300817870454", "14123255 352 11167941355330878697", "14251764 75 8789238126315350943", "14848178 96 10087648078369844331", "15183329 4 8862952692896719104", "15352361 1 18408888460118328271", "16126227 98 17696464466926937472", "16994733 274 12750367325829744866", "17349148 13 16733268963083661808", "17780758 139 18272934903821398057", "17834072 32 10375866372852587367", "1813 80 17895486894369818837", "18785283 64 18198898300744753696", "19141452 34 18342182150844887637", "193927 3 18113910372416553313", "20291156 8 18335146410040148053", "20403669 9 18334861632191622443", "20621476 91 18335688477683124586", "21728266 224 17603855664217967024", "221490 88 18270121193699965166", "22393880 68 11314314974455064473", "23402539 116 16805602513002326740", "2838139 119 9223232909984652162", "5104073 3 18127687141733743842", "7471813 234 15864355714420514756", "7808743 9 11815895669402933123" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37993, 10, -2 }, { 1239, 10, -2 }, { 255, 10, -2 }, { 134, 10, -2 }, { 298, 10, -2 }, { 65, 10, -2 }, { 26, 10, -2 }, { -725, 10, -2 }, { 537, 10, -2 }, { -138, 10, -2 }, { -55, 10, -2 }, { 19, 10, -2 }, { -11, 10, -2 }, { 112, 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 { 800451, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2117, 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, 110, 73, 106, 25, 121, 31, 107, 45, 104, 62, 124, 49, 89, 77, 88, 84, 52, 37, 69, 46, 97, 101, 118, 61, 26, 44, 120, 33, 103, 64, 1, 135, 16, 81, 28, 109, 30, 65, 92, 94, 86, 91, 119, 39, 35, 112, 74, 56, 14, 137, 123, 102, 75, 132, 27, 55, 29, 130, 79, 96, 41, 50, 38, 113, 60, 95, 139, 78, 19, 53, 100, 15, 63, 142, 70, 114, 72, 82, 105, 59, 126, 8, 22, 34, 131, 80, 58, 42, 17, 4, 76, 128, 136, 141, 66, 43, 90, 68, 13, 138, 3, 18, 133, 11, 85, 127, 48, 24, 129, 111, 57, 87, 140, 47, 6, 83, 122, 9, 125, 10, 5, 7, 67, 12, 21, 117, 116, 98, 54, 71, 40, 32, 99, 51, 93, 36, 20, 108, 23, 115, 134 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.36", "10 0.54", "11 0.08", "12 -0.15", "13 -0.15", "14 0.41", "15 -0.15", "16 -0.15", "17 0.16", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.73", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.4", "35 0.36", "36 0.36", "4 -0.62", "5 -0.51", "6 -0.71", "7 0.3", "8 0.28", "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 { 7, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 5 donor", "1 6 donor", "3 4 5 14 cation", "6 11 15 16 18 19 20 rings", "6 4 9 12 13 14 17 rings" } } }, count { heavy-atom 20, 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 7 } } }