PC-Compound ::= { id { id cid 5378634 }, 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 { o, o, o, 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, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 23, 23, 23 }, aid2 { 8, 22, 23, 22, 11, 14, 29, 6, 7, 9, 8, 11, 10, 12, 13, 15, 24, 13, 25, 26, 16, 27, 28, 17, 18, 16, 30, 31, 20, 32, 21, 33, 20, 21, 22, 34, 35, 36, 37, 38 }, order { double, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop 5, lbottom 8, right 11, rtop 26, rbottom 4, 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 { { -15535, 10, -4 }, { 64256, 10, -4 }, { 59986, 10, -4 }, { 1527, 10, -4 }, { -33889, 10, -4 }, { -22325, 10, -4 }, { -46866, 10, -4 }, { -24589, 10, -4 }, { -32585, 10, -4 }, { -48869, 10, -4 }, { -9462, 10, -4 }, { -58113, 10, -4 }, { -38694, 10, -4 }, { 15089, 10, -4 }, { -43839, 10, -4 }, { -56587, 10, -4 }, { 1858, 10, -3 }, { 25077, 10, -4 }, { 41981, 10, -4 }, { 32015, 10, -4 }, { 38512, 10, -4 }, { 55989, 10, -4 }, { 78341, 10, -4 }, { -22883, 10, -4 }, { -59061, 10, -4 }, { -7248, 10, -4 }, { -68164, 10, -4 }, { -40506, 10, -4 }, { 3, 10, -3 }, { -42608, 10, -4 }, { -65327, 10, -4 }, { 11322, 10, -4 }, { 22512, 10, -4 }, { 3451, 10, -3 }, { 45926, 10, -4 }, { 81165, 10, -4 }, { 83551, 10, -4 }, { 81161, 10, -4 } }, y { { 2733, 10, -3 }, { 3882, 10, -4 }, { -18739, 10, -4 }, { 8192, 10, -4 }, { -5085, 10, -4 }, { 4212, 10, -4 }, { 411, 10, -4 }, { 19051, 10, -4 }, { -19079, 10, -4 }, { 14929, 10, -4 }, { 328, 10, -4 }, { -7992, 10, -4 }, { 23588, 10, -4 }, { 4402, 10, -4 }, { -27364, 10, -4 }, { -21832, 10, -4 }, { -9115, 10, -4 }, { 14154, 10, -4 }, { -3109, 10, -4 }, { -12867, 10, -4 }, { 10403, 10, -4 }, { -702, 10, -3 }, { 1319, 10, -4 }, { -23955, 10, -4 }, { 18674, 10, -4 }, { -10228, 10, -4 }, { -3833, 10, -4 }, { 34282, 10, -4 }, { 1821, 10, -3 }, { -38157, 10, -4 }, { -28276, 10, -4 }, { -17168, 10, -4 }, { 24719, 10, -4 }, { -23447, 10, -4 }, { 18342, 10, -4 }, { -4234, 10, -4 }, { 10929, 10, -4 }, { -4215, 10, -4 } }, z { { 6, 10, -4 }, { 5, 10, -4 }, { 28, 10, -4 }, { -12, 10, -4 }, { -2, 10, -4 }, { -5, 10, -4 }, { 7, 10, -4 }, { 2, 10, -4 }, { -8, 10, -4 }, { 14, 10, -4 }, { -1, 10, -3 }, { 11, 10, -4 }, { 12, 10, -4 }, { -19, 10, -4 }, { -4, 10, -4 }, { 6, 10, -4 }, { -19, 10, -4 }, { -13, 10, -4 }, { -5, 10, -4 }, { -11, 10, -4 }, { -7, 10, -4 }, { 15, 10, -4 }, { 1, 10, -3 }, { -15, 10, -4 }, { 21, 10, -4 }, { -12, 10, -4 }, { 19, 10, -4 }, { 17, 10, -4 }, { -19, 10, -4 }, { -7, 10, -4 }, { 9, 10, -4 }, { -22, 10, -4 }, { -1, 10, -3 }, { -8, 10, -4 }, { 1, 10, -4 }, { -8983, 10, -4 }, { 1, 10, -4 }, { 9016, 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 "0052124A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 813727, 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 { 35541, 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 { "10319926 262 18270667714818118552", "10411042 1 18194401328800260751", "10595046 47 18334860524179575012", "10616163 171 18411700976513250175", "10622 236 16910016823682452895", "11315181 36 18333452053836729173", "11524674 6 16774079587595848487", "12091667 2 16877943823668036373", "12107183 9 17687460170119294827", "12166972 35 17821730571762210996", "12236239 1 18187365407110385892", "12516196 113 18273213097654201280", "12760667 363 18342455976421858927", "13167823 11 18408884048754352995", "13288520 33 18411419527448300349", "13631057 29 18412260662138299011", "14251732 16 18412543236937932144", "14341114 176 18411422774127136484", "14461889 52 18341043104270220322", "14933364 13 18342458136774467584", "15183329 4 18334010584205746498", "15196674 1 18410574002331326817", "15250474 111 18260817168575701874", "15352361 1 18410855503642239725", "16087824 20 18336826378805576781", "17492 89 18120094146355476251", "17780758 139 17989495117396572681", "17844677 252 18411987982896180633", "17857418 61 18408885139712988970", "18681886 176 18411132572098776944", "18927931 339 18410862070789894255", "21033648 29 17203028708638306704", "21054139 6 18114179752776362986", "21130935 74 18342174424099151794", "21236236 1 18411419505657108699", "21267235 1 18336551603127826651", "21623969 137 17418098706765696030", "21709351 56 18187642518057647372", "2297311 6 18342462538525167261", "23081809 10 17821451236280080070", "23402539 116 18335136492427814181", "23522609 53 18044404693523233252", "23557571 272 18272093785857892957", "23559900 14 18411972590086878305", "3004659 81 18114175375966960475", "32027 91 17695917631168233422", "335352 9 18410289217158788213", "34797466 226 17632583782029246356", "350125 39 18412545435686764100", "3545911 37 18411699855015004977", "397830 11 17416670531566511778", "4073 2 18114467855145879594", "4214541 1 18410856547235130469", "4325135 7 18335422383158419470", "5104073 3 18272083890348130800", "559249 180 18408601436143980879", "59755656 215 18411137996051926926", "59755656 520 16588029000477288961", "67856867 119 18262241122391557740", "7062679 117 18409449189235917359", "7495541 125 17917990620019103672", "9709674 26 18270686368288482559", "9996256 80 18410293605797608858", "999808 66 17895488011494060067" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45074, 10, -2 }, { 1813, 10, -2 }, { 257, 10, -2 }, { 6, 10, -1 }, { 2308, 10, -2 }, { 7, 10, -2 }, { 0, 10, 0 }, { -589, 10, -2 }, { 1, 10, -2 }, { -378, 10, -2 }, { 0, 10, 0 }, { -5, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 986627, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2426, 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 "2012.02.08" }, value ivec { 1, 3, 6, 5, 4, 8, 7, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "35", "1 -0.57", "10 -0.18", "11 -0.05", "12 -0.15", "13 -0.14", "14 0.1", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.43", "20 -0.15", "21 -0.15", "22 0.63", "23 0.28", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.4", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.6", "5 0.03", "6 -0.01", "7 0.03", "8 0.54", "9 -0.15" } }, { 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 { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 1 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 14 17 18 19 20 21 rings", "6 5 6 7 8 10 13 rings", "6 5 7 9 12 15 16 rings" } } }, count { heavy-atom 23, 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 } }