PC-Compounds ::= { { id { id cid 46500335 }, 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 }, element { s, o, o, n, n, n, n, n, n, 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, 2, 2, 3, 4, 4, 4, 5, 6, 7, 7, 7, 8, 9, 10, 10, 10, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 19, 19, 19, 20, 21, 21, 22, 23, 23, 23, 24 }, aid2 { 20, 24, 8, 9, 17, 5, 12, 16, 6, 14, 11, 17, 30, 16, 18, 18, 36, 37, 22, 13, 14, 15, 25, 26, 17, 27, 28, 29, 18, 20, 21, 23, 22, 24, 31, 32, 33, 34, 35, 38 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 11, ltop -1, lbottom 7, right 22, rtop 32, rbottom 20, parity opposite, type planar } }, 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 }, conformers { { x { { -55881, 10, -4 }, { 6297, 10, -3 }, { -5668, 10, -4 }, { 2968, 10, -3 }, { 23465, 10, -4 }, { 10394, 10, -4 }, { -15607, 10, -4 }, { 4923, 10, -3 }, { 65626, 10, -4 }, { 50946, 10, -4 }, { -28093, 10, -4 }, { 20791, 10, -4 }, { 24596, 10, -4 }, { 8588, 10, -4 }, { 29261, 10, -4 }, { 4368, 10, -3 }, { -4827, 10, -4 }, { 53592, 10, -4 }, { -62902, 10, -4 }, { -51756, 10, -4 }, { -74988, 10, -4 }, { -37949, 10, -4 }, { -62525, 10, -4 }, { -72621, 10, -4 }, { 31987, 10, -4 }, { 16097, 10, -4 }, { 36837, 10, -4 }, { 33227, 10, -4 }, { 20745, 10, -4 }, { -14611, 10, -4 }, { -84949, 10, -4 }, { -35581, 10, -4 }, { -57465, 10, -4 }, { -57195, 10, -4 }, { -72605, 10, -4 }, { 5836, 10, -3 }, { 41522, 10, -4 }, { -79919, 10, -4 } }, y { { -14785, 10, -4 }, { -6979, 10, -4 }, { -18869, 10, -4 }, { 3732, 10, -4 }, { 15582, 10, -4 }, { 13209, 10, -4 }, { 196, 10, -3 }, { -9457, 10, -4 }, { 667, 10, -3 }, { 25586, 10, -4 }, { -3279, 10, -4 }, { -6532, 10, -4 }, { -2071, 10, -3 }, { -286, 10, -4 }, { -26918, 10, -4 }, { 2595, 10, -4 }, { -665, 10, -3 }, { 12345, 10, -4 }, { 9844, 10, -4 }, { 1788, 10, -4 }, { 231, 10, -3 }, { 5434, 10, -4 }, { 24623, 10, -4 }, { -11215, 10, -4 }, { -22238, 10, -4 }, { -26643, 10, -4 }, { -21111, 10, -4 }, { -36966, 10, -4 }, { -27908, 10, -4 }, { 12029, 10, -4 }, { 6527, 10, -4 }, { 16202, 10, -4 }, { 29046, 10, -4 }, { 27655, 10, -4 }, { 28876, 10, -4 }, { 32494, 10, -4 }, { 29347, 10, -4 }, { -19171, 10, -4 } }, z { { 121, 10, -3 }, { 1638, 10, -4 }, { 229, 10, -3 }, { 49, 10, -3 }, { -623, 10, -4 }, { -455, 10, -4 }, { 491, 10, -4 }, { 1804, 10, -4 }, { 366, 10, -4 }, { -146, 10, -3 }, { 729, 10, -4 }, { 1408, 10, -4 }, { 2741, 10, -4 }, { 784, 10, -4 }, { -1048, 10, -3 }, { 651, 10, -4 }, { 133, 10, -3 }, { -215, 10, -4 }, { -832, 10, -4 }, { -27, 10, -4 }, { -423, 10, -4 }, { -105, 10, -4 }, { -1987, 10, -4 }, { 675, 10, -4 }, { 10674, 10, -4 }, { 6268, 10, -4 }, { -15788, 10, -4 }, { -8697, 10, -4 }, { -17316, 10, -4 }, { -35, 10, -3 }, { -906, 10, -4 }, { -92, 10, -3 }, { 6659, 10, -4 }, { -11061, 10, -4 }, { -2475, 10, -4 }, { -2071, 10, -4 }, { -1851, 10, -4 }, { 1188, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C589EF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 372953, 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 { 50814, 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 { "10050765 1 18122907529726851240", "10411042 1 17978229358361969050", "10595046 47 18412543207004789523", "10835480 77 18338794512612637773", "11315181 36 18411420623234816113", "11578080 2 13697027084341419380", "11719270 70 18343580729150843046", "12091667 2 18407760344482874227", "12166972 35 18408887373460596945", "12236239 1 18272932722004157529", "12730499 353 18412829092274992970", "13167372 99 18409729534557536705", "13533116 47 17703791371040997414", "14170010 4 18408322211387501836", "14251732 16 18409167736050534859", "14251764 18 18187363238035850395", "14251764 46 18343582949954214674", "14933364 13 18410293606008780817", "15183329 4 18409728444099768617", "17844677 252 18410581648306972173", "18335252 98 18412268359368838675", "18608769 82 18338238288636251787", "18681886 176 18341324587419997481", "19427546 62 18336829796755090126", "20157964 124 18413392020721766814", "20281389 69 18333730226004915521", "21267235 1 18411984625012191086", "21315763 28 18409446986028496833", "220451 1 17346876746192180239", "22224240 67 17821725065735027698", "23536379 177 18409448081340077041", "23559900 14 18339356491760999633", "255183 451 17913497835948391390", "335352 9 18410296917934962062", "3545911 37 18413107273254140331", "397830 11 14997147910912994965", "4073 2 18113623421436220835", "42630746 31 18342178843351252982", "4325135 7 18412823608403343119", "4340502 62 16732701636353123706", "5104073 3 18260834748756903187", "59755656 215 18410858741551981742", "59755656 520 17894624890302522667" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44617, 10, -2 }, { 2134, 10, -2 }, { 231, 10, -2 }, { 65, 10, -2 }, { 1754, 10, -2 }, { 4, 10, -2 }, { -5, 10, -2 }, { -483, 10, -2 }, { -18, 10, -2 }, { -91, 10, -2 }, { -32, 10, -2 }, { -4, 10, -2 }, { 15, 10, -2 }, { 45, 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 { 943648, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2517, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 63, 31, 4, 18, 36, 56, 44, 13, 60, 58, 59, 34, 26, 40, 49, 54, 41, 28, 10, 24, 61, 37, 17, 23, 16, 38, 51, 62, 7, 64, 39, 19, 47, 52, 53, 45, 8, 35, 22, 9, 30, 33, 46, 3, 20, 50, 6, 32, 27, 15, 48, 25, 55, 2, 21, 57, 43, 11, 5, 29, 12, 14, 42 } } } } }, 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 -0.08", "10 -0.88", "11 -0.51", "12 -0.33", "13 0.18", "14 0.14", "16 0.21", "17 0.72", "18 0.37", "19 -0.18", "2 0.24", "20 -0.05", "21 -0.15", "22 0.47", "23 0.18", "24 -0.11", "3 -0.57", "30 0.37", "31 0.15", "32 0.06", "36 0.4", "37 0.4", "38 0.15", "4 0.65", "5 -0.42", "6 -0.23", "7 -0.37", "8 -0.41", "9 -0.41" } }, { 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 { 6, 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 10 donor", "1 11 acceptor", "1 15 hydrophobe", "1 3 acceptor", "1 7 donor", "3 4 8 16 cation", "3 9 10 18 cation", "5 1 19 20 21 24 rings", "5 2 8 9 16 18 rings", "5 4 5 6 12 14 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }