PC-Compounds ::= { { id { id cid 56507613 }, 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, 40, 41 }, element { s, f, f, f, o, n, n, c, c, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 13, 15, 21, 21, 21, 17, 15, 17, 35, 16, 9, 10, 27, 28, 11, 29, 30, 12, 31, 32, 13, 33, 34, 13, 14, 15, 16, 18, 19, 36, 20, 21, 22, 23, 24, 37, 25, 38, 26, 39, 26, 40, 41 }, order { single, single, single, single, single, double, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 18, ltop 17, lbottom 36, right 19, rtop 21, 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, 39, 40, 41 }, conformers { { x { { -21454, 10, -4 }, { 53108, 10, -4 }, { 40752, 10, -4 }, { 40174, 10, -4 }, { 6423, 10, -4 }, { -7314, 10, -4 }, { -35017, 10, -4 }, { -6632, 10, -3 }, { -61572, 10, -4 }, { -57726, 10, -4 }, { -47093, 10, -4 }, { -43107, 10, -4 }, { -38455, 10, -4 }, { -32339, 10, -4 }, { -20039, 10, -4 }, { -33818, 10, -4 }, { 5039, 10, -4 }, { 16805, 10, -4 }, { 29758, 10, -4 }, { 34279, 10, -4 }, { 40854, 10, -4 }, { 36436, 10, -4 }, { 364, 10, -2 }, { 40713, 10, -4 }, { 40677, 10, -4 }, { 42834, 10, -4 }, { -65849, 10, -4 }, { -768, 10, -2 }, { -6231, 10, -3 }, { -6816, 10, -3 }, { -5998, 10, -3 }, { -60395, 10, -4 }, { -46908, 10, -4 }, { -43323, 10, -4 }, { -6863, 10, -4 }, { 1448, 10, -3 }, { 34828, 10, -4 }, { 34764, 10, -4 }, { 42392, 10, -4 }, { 42328, 10, -4 }, { 46163, 10, -4 } }, y { { -125, 10, -2 }, { 12524, 10, -4 }, { 26685, 10, -4 }, { 26385, 10, -4 }, { -9521, 10, -4 }, { 9624, 10, -4 }, { 36562, 10, -4 }, { -7487, 10, -4 }, { -20269, 10, -4 }, { 4651, 10, -4 }, { -23814, 10, -4 }, { 1419, 10, -4 }, { -11596, 10, -4 }, { 10785, 10, -4 }, { 4565, 10, -4 }, { 25019, 10, -4 }, { 2645, 10, -4 }, { 11936, 10, -4 }, { 8262, 10, -4 }, { -5768, 10, -4 }, { 1839, 10, -3 }, { -12388, 10, -4 }, { -12422, 10, -4 }, { -25666, 10, -4 }, { -25699, 10, -4 }, { -32321, 10, -4 }, { -9012, 10, -4 }, { -5491, 10, -4 }, { -18834, 10, -4 }, { -28641, 10, -4 }, { 12951, 10, -4 }, { 7884, 10, -4 }, { -28073, 10, -4 }, { -31459, 10, -4 }, { 19789, 10, -4 }, { 22565, 10, -4 }, { -7333, 10, -4 }, { -7393, 10, -4 }, { -30822, 10, -4 }, { -30882, 10, -4 }, { -42659, 10, -4 } }, z { { 101, 10, -4 }, { -285, 10, -4 }, { 10662, 10, -4 }, { -11076, 10, -4 }, { 173, 10, -4 }, { 73, 10, -4 }, { -25, 10, -3 }, { 3559, 10, -4 }, { -3507, 10, -4 }, { -311, 10, -4 }, { 233, 10, -4 }, { -37, 10, -4 }, { -21, 10, -4 }, { -29, 10, -4 }, { 48, 10, -4 }, { -152, 10, -4 }, { 83, 10, -4 }, { 112, 10, -4 }, { 126, 10, -4 }, { 113, 10, -4 }, { -105, 10, -4 }, { -11972, 10, -4 }, { 12187, 10, -4 }, { -11986, 10, -4 }, { 12174, 10, -4 }, { 87, 10, -4 }, { 14418, 10, -4 }, { 1054, 10, -4 }, { -14365, 10, -4 }, { -937, 10, -4 }, { 648, 10, -3 }, { -1045, 10, -3 }, { 10341, 10, -4 }, { -6655, 10, -4 }, { 49, 10, -4 }, { 41, 10, -4 }, { -21464, 10, -4 }, { 21687, 10, -4 }, { -21396, 10, -4 }, { 21575, 10, -4 }, { 79, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035E3CDD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 578523, 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 { 30504, 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 { "10595046 47 18409450314528171253", "11405975 8 18339362946374145809", "12107183 9 17976819779130830873", "12730499 353 18341055228419337072", "13073987 5 18410291376356407912", "13167823 11 18409727339923953611", "13533116 47 18411419518399644347", "14341114 176 18408609158431797669", "14347332 77 18410007707331858383", "15183329 4 18411983542564537323", "15196674 1 18410855469261597231", "15250474 111 18200017573110993687", "16992610 120 18047476914597276780", "17492 89 18412262805063436838", "17844677 252 18337958895953197249", "17857418 61 18409727344435406651", "1813 80 17240202140475228533", "18335252 98 18262243343253302275", "19958102 18 18114169806085786383", "20645477 70 18410856551535483038", "21065198 57 18338797805987169501", "21279426 13 18335415730496788015", "220451 1 18272377520403996199", "23081809 10 17917992785436806047", "23522609 53 18128002830541909729", "23559900 14 18200029513314494822", "239999 70 18413111662990701118", "25222932 49 18057323005428559431", "3004659 81 18410014321112138694", "4073 2 18187932849341519667", "4214541 1 18338516331332439489", "44062 13 18266741277428250095", "5104073 3 18343019952355493513", "5309563 4 17329431056544691915", "59755656 215 18336831991303660268", "7970288 3 17978228262628441342", "960060 61 17676779694825262814", "9709674 26 18335425685445243386" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50126, 10, -2 }, { 1576, 10, -2 }, { 368, 10, -2 }, { 91, 10, -2 }, { 1037, 10, -2 }, { 9, 10, -1 }, { 0, 10, 0 }, { -477, 10, -2 }, { -6, 10, -2 }, { -2, 10, 0 }, { 6, 10, -2 }, { -112, 10, -2 }, { -28, 10, -2 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1071748, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2788, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2, 4, 7, 5, 18, 10, 17, 6, 12, 21, 8, 14, 3, 11, 13, 9, 15, 20, 19, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.08", "10 0.18", "11 0.18", "12 -0.18", "13 -0.14", "14 0.02", "15 0.1", "16 0.54", "17 0.62", "18 -0.14", "19 -0.17", "2 -0.34", "20 0.03", "21 1.16", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.34", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "5 -0.57", "6 -0.49", "7 -0.56" } }, { 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 { 58, 10, -1 } }, { 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 { "6", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "5 1 12 13 14 15 rings", "6 20 22 23 24 25 26 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 26, 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 3 } } }