PC-Compounds ::= { { id { id cid 19890180 }, 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 }, element { s, s, o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 7, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 4, 5, 6, 15, 7, 8, 9, 24, 17, 37, 38, 39, 13, 21, 32, 12, 14, 17, 16, 18, 14, 19, 27, 16, 20, 28, 20, 19, 29, 30, 31, 22, 23, 25, 33, 26, 34, 25, 26, 35, 36 }, order { single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -62303, 10, -4 }, { 63137, 10, -4 }, { -14626, 10, -4 }, { -63923, 10, -4 }, { -69777, 10, -4 }, { -65163, 10, -4 }, { 71834, 10, -4 }, { 59252, 10, -4 }, { 70512, 10, -4 }, { 13914, 10, -4 }, { -1806, 10, -3 }, { -27067, 10, -4 }, { 211, 10, -4 }, { -4451, 10, -4 }, { -45339, 10, -4 }, { -40676, 10, -4 }, { -22928, 10, -4 }, { -222, 10, -2 }, { -8646, 10, -4 }, { -36481, 10, -4 }, { 25578, 10, -4 }, { 36872, 10, -4 }, { 25836, 10, -4 }, { 48682, 10, -4 }, { 48423, 10, -4 }, { 37388, 10, -4 }, { 2468, 10, -4 }, { -47583, 10, -4 }, { -28942, 10, -4 }, { -5127, 10, -4 }, { -40033, 10, -4 }, { 15716, 10, -4 }, { 36793, 10, -4 }, { 17271, 10, -4 }, { 57116, 10, -4 }, { 37402, 10, -4 }, { -19793, 10, -4 }, { -73086, 10, -4 }, { 80417, 10, -4 } }, y { { -838, 10, -3 }, { -12567, 10, -4 }, { -21195, 10, -4 }, { -13937, 10, -4 }, { 4084, 10, -4 }, { -19346, 10, -4 }, { -5748, 10, -4 }, { -25836, 10, -4 }, { -10852, 10, -4 }, { 20459, 10, -4 }, { 1456, 10, -4 }, { 1134, 10, -3 }, { 17411, 10, -4 }, { 4652, 10, -4 }, { -4615, 10, -4 }, { 8144, 10, -4 }, { -11334, 10, -4 }, { 2413, 10, -3 }, { 2713, 10, -3 }, { -14337, 10, -4 }, { 12639, 10, -4 }, { 15916, 10, -4 }, { 1612, 10, -4 }, { -2859, 10, -4 }, { 8169, 10, -4 }, { -6136, 10, -4 }, { -2839, 10, -4 }, { 15729, 10, -4 }, { 31883, 10, -4 }, { 37101, 10, -4 }, { -24321, 10, -4 }, { 30215, 10, -4 }, { 2449, 10, -3 }, { -1034, 10, -4 }, { 10959, 10, -4 }, { -14609, 10, -4 }, { -29268, 10, -4 }, { -16485, 10, -4 }, { -10167, 10, -4 } }, z { { 1516, 10, -4 }, { 1848, 10, -4 }, { -10683, 10, -4 }, { 16806, 10, -4 }, { 713, 10, -4 }, { -7602, 10, -4 }, { 13897, 10, -4 }, { 6402, 10, -4 }, { -10572, 10, -4 }, { -2557, 10, -4 }, { -3013, 10, -4 }, { 1619, 10, -4 }, { -1169, 10, -4 }, { -4353, 10, -4 }, { -218, 10, -4 }, { 2958, 10, -4 }, { -6168, 10, -4 }, { 4776, 10, -4 }, { 3389, 10, -4 }, { -4772, 10, -4 }, { -1506, 10, -4 }, { -901, 10, -3 }, { 7033, 10, -4 }, { 566, 10, -4 }, { -7973, 10, -4 }, { 807, 10, -3 }, { -8143, 10, -4 }, { 659, 10, -3 }, { 8357, 10, -4 }, { 5913, 10, -4 }, { -7189, 10, -4 }, { -4761, 10, -4 }, { -15693, 10, -4 }, { 13173, 10, -4 }, { -13858, 10, -4 }, { 14869, 10, -4 }, { -1232, 10, -3 }, { 19403, 10, -4 }, { 15906, 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 "012F800400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 749898, 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 { 71187, 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 { "10 15 13110959838214862638", "10299344 5 18409171008673202638", "10595046 47 18408327666697711260", "10939801 23 18342452695377717278", "11524674 6 16702300152703580831", "12166972 35 17967535691887612660", "12236239 1 18260832609114603069", "12592606 108 18410854395957863591", "12633257 1 16200142240405852484", "12760667 363 18411698798927394573", "12788726 201 18272384082729468137", "13533116 47 18336265734209973340", "13551218 46 18413672396139455103", "13685833 64 18410856568620075376", "13862211 1 18343301509437397885", "14251764 18 18202002157286005876", "14347332 77 18334854979160687132", "15042514 8 18340770347302257441", "15183329 4 18411425003400032886", "16120349 21 18271252625292836089", "17857418 61 18410572869114172924", "1813 80 17967820444003478492", "20028762 73 18411418393551274970", "21033648 29 15195299603126860097", "21267235 1 18410017632325922708", "21792934 111 18343575248988845153", "23198884 109 15140960630026971949", "23402539 116 17988643034666716045", "23522609 53 18123785090509936001", "23559900 14 18269829977310821737", "3004659 81 18186517717910377788", "335352 9 18413107273718585277", "3383291 50 18409728486696722043", "34797466 226 17632301199104122916", "351380 3 18408321094453002592", "397830 11 13254513232073929613", "4098825 35 15720221795443738396", "46194498 28 16805602624750436076", "465052 167 18411706520888423805", "5104073 3 17773602822327467515", "54039377 194 18336268960247461998", "559249 180 18409728426856712557", "59682541 52 13695859291386615304", "6138700 20 18411700985308601279", "7970288 3 18411132580056221702", "999808 66 17967825967895709211" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4967, 10, -1 }, { 1917, 10, -2 }, { 251, 10, -2 }, { 1, 10, 0 }, { 635, 10, -2 }, { 45, 10, -2 }, { 12, 10, -2 }, { -1259, 10, -2 }, { 239, 10, -2 }, { -12, 10, -2 }, { 0, 10, 0 }, { 32, 10, -2 }, { -25, 10, -2 }, { -103, 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 { 1065393, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2747, 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 "2010.05.05" }, value ivec { 1, 3, 5, 7, 4, 6, 2, 8, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 1.49", "10 -0.6", "13 0.1", "14 -0.15", "15 -0.01", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.15", "2 1.49", "20 -0.15", "21 0.1", "22 -0.15", "23 -0.15", "24 -0.01", "25 -0.15", "26 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.4", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.45", "38 0.5", "39 0.5", "4 -0.68", "5 -0.65", "6 -0.65", "7 -0.68", "8 -0.65", "9 -0.65" } }, { 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 { 4, 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 { "14", "1 10 cation", "1 10 donor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 4 5 6 anion", "4 2 7 8 9 anion", "6 11 12 13 14 18 19 rings", "6 11 12 15 16 17 20 rings", "6 21 22 23 24 25 26 rings" } } }, count { heavy-atom 26, 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 } } }