PC-Compounds ::= { { id { id cid 28861002 }, 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, o, o, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 16, 16, 16, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 12, 15, 17, 35, 17, 19, 22, 18, 8, 11, 13, 15, 18, 34, 9, 23, 24, 10, 25, 26, 12, 14, 12, 27, 28, 16, 29, 30, 15, 17, 31, 32, 33, 19, 20, 21, 36, 22, 37, 38 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -5057, 10, -4 }, { -10125, 10, -4 }, { 9393, 10, -4 }, { 43868, 10, -4 }, { 21707, 10, -4 }, { -44514, 10, -4 }, { 16758, 10, -4 }, { -44035, 10, -4 }, { -3156, 10, -3 }, { -19275, 10, -4 }, { -33183, 10, -4 }, { -20231, 10, -4 }, { -57219, 10, -4 }, { -5696, 10, -4 }, { 3079, 10, -4 }, { -58201, 10, -4 }, { -1261, 10, -4 }, { 25289, 10, -4 }, { 39879, 10, -4 }, { 50765, 10, -4 }, { 62174, 10, -4 }, { 57447, 10, -4 }, { -44064, 10, -4 }, { -52891, 10, -4 }, { -3046, 10, -3 }, { -33047, 10, -4 }, { -32465, 10, -4 }, { -34501, 10, -4 }, { -58675, 10, -4 }, { -65462, 10, -4 }, { -55715, 10, -4 }, { -51773, 10, -4 }, { -68474, 10, -4 }, { 2132, 10, -3 }, { -6934, 10, -4 }, { 50559, 10, -4 }, { 72543, 10, -4 }, { 62194, 10, -4 } }, y { { 14063, 10, -4 }, { -33427, 10, -4 }, { -29811, 10, -4 }, { -4972, 10, -4 }, { 22495, 10, -4 }, { 5321, 10, -4 }, { -551, 10, -4 }, { -7901, 10, -4 }, { -15859, 10, -4 }, { -7344, 10, -4 }, { 13883, 10, -4 }, { 6403, 10, -4 }, { 12019, 10, -4 }, { -11629, 10, -4 }, { -995, 10, -4 }, { 25206, 10, -4 }, { -25319, 10, -4 }, { 10771, 10, -4 }, { 8006, 10, -4 }, { 16416, 10, -4 }, { 807, 10, -3 }, { -4845, 10, -4 }, { -6716, 10, -4 }, { -13811, 10, -4 }, { -24546, 10, -4 }, { -19511, 10, -4 }, { 2265, 10, -3 }, { 17334, 10, -4 }, { 13726, 10, -4 }, { 5636, 10, -4 }, { 24035, 10, -4 }, { 32944, 10, -4 }, { 28976, 10, -4 }, { -9635, 10, -4 }, { -42693, 10, -4 }, { 27214, 10, -4 }, { 11088, 10, -4 }, { -14533, 10, -4 } }, z { { -1625, 10, -4 }, { 7044, 10, -4 }, { -4029, 10, -4 }, { 775, 10, -4 }, { -841, 10, -4 }, { 1762, 10, -4 }, { -375, 10, -4 }, { -4817, 10, -4 }, { -443, 10, -4 }, { -801, 10, -4 }, { -2449, 10, -4 }, { -1497, 10, -4 }, { -986, 10, -4 }, { -265, 10, -4 }, { -641, 10, -4 }, { 6495, 10, -4 }, { 535, 10, -4 }, { -481, 10, -4 }, { 163, 10, -4 }, { 253, 10, -4 }, { 964, 10, -4 }, { 1261, 10, -4 }, { -1574, 10, -3 }, { -2176, 10, -4 }, { -703, 10, -3 }, { 9796, 10, -4 }, { 4085, 10, -4 }, { -12789, 10, -4 }, { -11726, 10, -4 }, { 2425, 10, -4 }, { 17098, 10, -4 }, { 2186, 10, -4 }, { 5941, 10, -4 }, { 96, 10, -4 }, { 7477, 10, -4 }, { -147, 10, -4 }, { 1228, 10, -4 }, { 1782, 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 "01B8624A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 40901, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50862, 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 { "10411042 1 17689717884673801459", "10493431 412 18410015421087684745", "10906281 52 18341068375209105396", "11578080 2 16735217203220140215", "12236239 1 17967812769213216488", "12293681 160 17846499197455254313", "12390115 104 18342190959464317089", "12403259 415 18059289975922176480", "12788726 201 17988648458862407584", "13533116 47 17989205898625709026", "13785724 45 17833264225837651202", "14466204 15 18412544280014040353", "14790565 3 18409452487644739341", "15042514 8 18046911751659018267", "15099037 51 18410009961841327796", "15196674 1 18410574028481062204", "15664445 248 17553776057874268359", "15927050 60 18409166610311330363", "19141452 34 18335136535910237148", "19784866 170 18334295332263761657", "20554085 129 17987497278255412018", "20621476 66 18411704283121220361", "20642791 35 18124321506228534671", "20681677 155 18335416915707223824", "21033648 29 18058999696626610120", "21065198 57 18194963170003039480", "21236236 1 18339642338861371423", "21267235 1 18336831999999206623", "21279426 13 18340772537671736134", "21478907 32 17762617699970061359", "22224240 67 18408324380878600081", "23402539 116 18271519879194908508", "23559900 14 18270396222094697424", "25147074 1 18268974437464055623", "293599 30 18410292501674704049", "3004659 81 18334858308472056110", "335352 9 18410292506512821828", "34934 24 18271804580388111279", "350125 39 18409448076803062124", "3680242 22 18335700477859004178", "38695281 34 18202001002024738951", "4073 2 18115590486883101874", "4214541 1 18337389443804508996", "5104073 3 18262512706269205920", "5385378 56 18338520711972098531", "559249 180 18410288129930870138", "56616090 46 18409453587367136606", "59124914 9 18341049636245843593", "59755656 215 18340772533387077982", "59755656 520 18335134297852786127", "6138700 20 18339362964197651550", "6328613 192 18263086664335050444", "7226269 152 18059861666218811545", "9709674 26 18341900731650504798" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42316, 10, -2 }, { 1377, 10, -2 }, { 291, 10, -2 }, { 66, 10, -2 }, { 677, 10, -2 }, { 185, 10, -2 }, { -1, 10, -2 }, { -837, 10, -2 }, { -87, 10, -2 }, { -164, 10, -2 }, { -31, 10, -2 }, { -21, 10, -2 }, { 1, 10, -2 }, { -36, 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 { 899103, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2381, 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 "2012.02.08" }, value ivec { 1, 21, 22, 7, 15, 12, 10, 3, 4, 13, 19, 16, 20, 2, 5, 8, 18, 17, 6, 14, 11, 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 { "26", "1 -0.08", "10 -0.18", "11 0.45", "12 -0.14", "13 0.27", "14 -0.09", "15 0.1", "17 0.81", "18 0.71", "19 0.05", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.01", "3 -0.57", "34 0.37", "35 0.5", "36 0.15", "37 0.15", "38 0.15", "4 -0.28", "5 -0.57", "6 -0.81", "7 -0.49", "8 0.27", "9 0.18" } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "3 2 3 17 anion", "5 1 10 12 14 15 rings", "5 4 19 20 21 22 rings", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 22, 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 4 } } }