PC-Compounds ::= { { id { id cid 5280378 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 20, 20, 20 }, aid2 { 9, 10, 8, 19, 20, 15, 29, 7, 8, 10, 8, 9, 11, 13, 14, 12, 21, 16, 22, 15, 25, 17, 23, 18, 24, 16, 26, 19, 27, 19, 28, 30, 31, 32 }, order { single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -17449, 10, -4 }, { -2991, 10, -4 }, { 57736, 10, -4 }, { -62336, 10, -4 }, { 1774, 10, -4 }, { -21721, 10, -4 }, { 16416, 10, -4 }, { -7242, 10, -4 }, { -26087, 10, -4 }, { -3989, 10, -4 }, { -30987, 10, -4 }, { -39741, 10, -4 }, { 22847, 10, -4 }, { 23926, 10, -4 }, { -49008, 10, -4 }, { -44639, 10, -4 }, { 36723, 10, -4 }, { 37801, 10, -4 }, { 442, 10, -2 }, { 64767, 10, -4 }, { 1557, 10, -4 }, { -27793, 10, -4 }, { 1716, 10, -3 }, { 19074, 10, -4 }, { -43167, 10, -4 }, { -51785, 10, -4 }, { 41652, 10, -4 }, { 42992, 10, -4 }, { -67286, 10, -4 }, { 75412, 10, -4 }, { 61943, 10, -4 }, { 63616, 10, -4 } }, y { { 1848, 10, -3 }, { -19666, 10, -4 }, { -15, 10, -2 }, { 301, 10, -3 }, { 3664, 10, -4 }, { -5407, 10, -4 }, { 2306, 10, -4 }, { -8186, 10, -4 }, { 783, 10, -3 }, { 15773, 10, -4 }, { -15867, 10, -4 }, { 10685, 10, -4 }, { 1798, 10, -4 }, { 1531, 10, -4 }, { 26, 10, -3 }, { -12986, 10, -4 }, { 519, 10, -4 }, { 25, 10, -3 }, { -256, 10, -4 }, { -2238, 10, -4 }, { 25077, 10, -4 }, { -26245, 10, -4 }, { 238, 10, -3 }, { 1904, 10, -4 }, { 20997, 10, -4 }, { -21174, 10, -4 }, { 129, 10, -4 }, { -298, 10, -4 }, { -5362, 10, -4 }, { -3204, 10, -4 }, { -11151, 10, -4 }, { 6962, 10, -4 } }, z { { -579, 10, -4 }, { 31, 10, -3 }, { 2865, 10, -4 }, { -986, 10, -4 }, { 304, 10, -4 }, { -51, 10, -4 }, { 977, 10, -4 }, { 242, 10, -4 }, { -459, 10, -4 }, { -92, 10, -4 }, { 4, 10, -3 }, { -777, 10, -4 }, { 13362, 10, -4 }, { -10772, 10, -4 }, { -682, 10, -4 }, { -274, 10, -4 }, { 13995, 10, -4 }, { -10138, 10, -4 }, { 2245, 10, -4 }, { -9529, 10, -4 }, { -46, 10, -4 }, { 351, 10, -4 }, { 22613, 10, -4 }, { -20498, 10, -4 }, { -1098, 10, -4 }, { -199, 10, -4 }, { 23671, 10, -4 }, { -19646, 10, -4 }, { -865, 10, -4 }, { -7154, 10, -4 }, { -15233, 10, -4 }, { -15362, 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 "0050927A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 698869, 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 { 3555, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 17846203489632047242", "10968037 39 18260268563801719628", "11315181 36 18272938236399514880", "11524674 6 16774077375408135742", "11963148 33 18335977675297305411", "12011746 2 18341608213932619461", "12107183 9 17247500488075450992", "12236239 1 17676205762745479656", "12390115 104 18128825136247983881", "12403259 415 18272922813235544288", "12403814 3 17385719176207418229", "12788726 201 18114740434734052545", "13140716 1 18266178512633215401", "13288520 33 18411983567927840965", "13533116 47 17749100059573462154", "13760787 19 17385722517291236259", "13862211 1 18410289251007063639", "14386348 63 17846501430701051870", "15042514 8 18267022941737560159", "15048467 5 15864068767349493559", "15196674 1 18338233890093452369", "16988056 13 14800918680663645876", "17804303 29 18340484564720651801", "17834072 33 17967533484791003276", "18681886 176 18261955245394608416", "19141452 34 17632574998288187983", "200 152 16443058421871472846", "20279233 1 17775290473200836998", "21033648 29 17060042723267735888", "21267235 1 18337394937379059915", "2297311 6 18342745108787220580", "23035841 295 18335420153722265594", "23175994 123 17131834278668255192", "23402539 116 18412821408419991855", "23536379 177 16008742494647941109", "23557571 272 18201160962097921124", "23559900 14 18342454893705127960", "26918003 58 16272209708077897143", "3004659 81 18260551138907386108", "335352 9 18410009949536830845", "34797466 226 18272943743486812796", "3545911 37 18412545396921295143", "4340502 62 15051736417164008125", "474 4 16951699193210182236", "5104073 3 18338802346469267617", "542803 24 17603303756398499606", "59755656 215 18341334405277957790", "67856867 119 18115875272889889836", "69090 78 17346593101650258759", "7495541 125 18131349739546420544" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38811, 10, -2 }, { 1323, 10, -2 }, { 139, 10, -2 }, { 97, 10, -2 }, { 52, 10, -1 }, { 8, 10, -2 }, { -12, 10, -2 }, { 106, 10, -2 }, { 153, 10, -2 }, { -151, 10, -2 }, { 2, 10, -2 }, { 127, 10, -2 }, { -2, 10, -2 }, { 15, 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 { 860559, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2073, 10, -1 } } } } }, 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, 3, 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 { "29", "1 -0.16", "10 -0.07", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.57", "20 0.28", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 -0.36", "4 -0.53", "5 -0.01", "6 0.09", "7 0.03", "8 0.47", "9 0.08" } }, { 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 { 2, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "6 1 5 6 8 9 10 rings", "6 6 9 11 12 15 16 rings", "6 7 13 14 17 18 19 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 5 } } }