PC-Compounds ::= { { id { id cid 34903263 }, 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 { cl, s, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 20, 20, 20 }, aid2 { 18, 6, 7, 5, 7, 21, 6, 12, 13, 9, 10, 14, 15, 10, 21, 22, 16, 17, 20, 18, 23, 19, 24, 16, 25, 17, 26, 27, 28, 19, 29, 30, 31, 32 }, order { single, single, single, single, double, triple, double, single, single, single, single, double, single, double, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 7, lbottom 21, right 10, rtop 22, rbottom 8, 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 }, conformers { { x { { 66925, 10, -4 }, { 17814, 10, -4 }, { 16389, 10, -4 }, { -16837, 10, -4 }, { 29871, 10, -4 }, { 32657, 10, -4 }, { 9194, 10, -4 }, { -28032, 10, -4 }, { -4926, 10, -4 }, { -13357, 10, -4 }, { -55883, 10, -4 }, { 40658, 10, -4 }, { 45821, 10, -4 }, { -34972, 10, -4 }, { -35019, 10, -4 }, { -48897, 10, -4 }, { -48944, 10, -4 }, { 53788, 10, -4 }, { 56313, 10, -4 }, { -7077, 10, -3 }, { -11795, 10, -4 }, { -9282, 10, -4 }, { 38641, 10, -4 }, { 47867, 10, -4 }, { -29666, 10, -4 }, { -2975, 10, -3 }, { -54189, 10, -4 }, { -54273, 10, -4 }, { 66531, 10, -4 }, { -73911, 10, -4 }, { -75037, 10, -4 }, { -75006, 10, -4 } }, y { { 19853, 10, -4 }, { -18072, 10, -4 }, { 7681, 10, -4 }, { -27201, 10, -4 }, { 4404, 10, -4 }, { -9297, 10, -4 }, { -3298, 10, -4 }, { 6255, 10, -4 }, { -3863, 10, -4 }, { 7105, 10, -4 }, { 4617, 10, -4 }, { 13513, 10, -4 }, { -14186, 10, -4 }, { 6007, 10, -4 }, { 5686, 10, -4 }, { 5186, 10, -4 }, { 4868, 10, -4 }, { 8715, 10, -4 }, { -496, 10, -3 }, { 3735, 10, -4 }, { -16748, 10, -4 }, { 17184, 10, -4 }, { 24194, 10, -4 }, { -24849, 10, -4 }, { 6442, 10, -4 }, { 5871, 10, -4 }, { 4979, 10, -4 }, { 4412, 10, -4 }, { -8688, 10, -4 }, { -6749, 10, -4 }, { 8585, 10, -4 }, { 8761, 10, -4 } }, z { { 4, 10, -3 }, { -71, 10, -4 }, { 85, 10, -4 }, { -51, 10, -4 }, { 34, 10, -4 }, { -51, 10, -4 }, { 35, 10, -4 }, { 42, 10, -4 }, { 63, 10, -4 }, { 81, 10, -4 }, { -34, 10, -4 }, { 63, 10, -4 }, { -108, 10, -4 }, { -12057, 10, -4 }, { 12102, 10, -4 }, { -12095, 10, -4 }, { 12064, 10, -4 }, { 6, 10, -4 }, { -79, 10, -4 }, { -71, 10, -4 }, { 0, 10, 0 }, { 95, 10, -4 }, { 129, 10, -4 }, { -174, 10, -4 }, { -21537, 10, -4 }, { 21612, 10, -4 }, { -21584, 10, -4 }, { 21525, 10, -4 }, { -124, 10, -4 }, { -183, 10, -4 }, { 8775, 10, -4 }, { -8833, 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 "021494DF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 557876, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25443, 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 17821727273775894768", "10411042 1 17906453230779369446", "10595046 47 18131349691879514045", "10906281 52 17988940967103282904", "11089746 13 17704069612450218264", "11796584 16 13542455467069349252", "12107183 9 17194334676887199091", "12236239 1 17918274221421226913", "12403259 415 18114741534171359517", "12730499 353 18334298643515021298", "12788726 201 17274834501586660120", "12916748 109 18411139099863523628", "13533116 47 17988642948429798578", "13583140 156 17385725798566882321", "13631057 29 18198335350997041055", "15183329 4 16200155391126350845", "15196674 1 18410856603460218854", "17844677 252 18335705983595802612", "17980427 23 17969221321160299006", "18335252 98 18339647836382859947", "19784866 140 11167945744666129767", "200 152 18201153270069534569", "20281389 69 18259700099511463740", "20645477 56 18260824925438891276", "20645477 70 18340487755934457534", "21033648 144 18270105933243832316", "21033648 29 18188192248202458285", "21033650 10 16629150722271184320", "21150785 3 15123510337566232656", "21236236 1 18340485673017958079", "21267235 1 18339646629744703222", "220451 1 16702302343152511039", "22224240 67 18040714792032956955", "23198884 109 17132120147132615501", "23402539 116 18060698360365760353", "23402655 69 18273213136503884326", "23536379 177 16272210760371005111", "23559900 14 18200868591121301824", "29717793 49 17417818327432647220", "300161 21 18410570717409287184", "335352 9 18411985746346938750", "34797466 226 14620790531281018088", "34934 24 18408880759236717666", "3545911 37 18409450297738354436", "4073 2 18187088394446973418", "4340502 62 17022904527648478442", "5104073 3 18336541724966920650", "542803 24 17632858615915365736", "59682541 35 18114470050063883617", "59755656 520 18412541020735028543" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42793, 10, -2 }, { 1698, 10, -2 }, { 185, 10, -2 }, { 9, 10, -1 }, { 136, 10, -2 }, { 86, 10, -2 }, { 0, 10, 0 }, { -729, 10, -2 }, { -2, 10, -2 }, { -195, 10, -2 }, { -1, 10, -2 }, { 117, 10, -2 }, { -15, 10, -2 }, { 3, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 916978, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2384, 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, 5, 3, 4, 2, 6 } } } } }, 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 -0.18", "10 -0.18", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.18", "19 -0.15", "2 -0.08", "20 0.14", "21 0.49", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "4 -0.56", "5 0.23", "6 0.04", "7 0.33", "8 0.03", "9 0.11" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "5", "1 3 acceptor", "1 4 acceptor", "5 2 3 5 6 7 rings", "6 5 6 12 13 18 19 rings", "6 8 11 14 15 16 17 rings" } } }, count { heavy-atom 21, 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 1 } } }