PC-Compounds ::= { { id { id cid 11158623 }, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { f, f, f, o, n, n, n, c, c, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 17, 17, 17, 19, 20, 20, 21, 21, 22, 22, 24, 24, 24, 25, 26, 26, 27, 27, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 23, 23, 23, 18, 9, 18, 36, 8, 10, 28, 29, 11, 12, 10, 15, 16, 18, 32, 33, 19, 21, 14, 15, 23, 16, 24, 34, 35, 19, 20, 22, 37, 26, 27, 25, 38, 25, 39, 40, 41, 42, 43, 28, 44, 29, 45, 30, 31, 46, 47, 48, 49, 50, 51 }, order { single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 68663, 10, -4 }, { 74732, 10, -4 }, { 73801, 10, -4 }, { -298, 10, -4 }, { 20093, 10, -4 }, { 13077, 10, -4 }, { -69978, 10, -4 }, { 258, 10, -3 }, { 2937, 10, -3 }, { 25996, 10, -4 }, { 3232, 10, -4 }, { -10624, 10, -4 }, { 53056, 10, -4 }, { 49834, 10, -4 }, { 42891, 10, -4 }, { 36448, 10, -4 }, { -34585, 10, -4 }, { 7288, 10, -4 }, { -22208, 10, -4 }, { -46659, 10, -4 }, { -1131, 10, -3 }, { -35323, 10, -4 }, { 67271, 10, -4 }, { 60462, 10, -4 }, { -23686, 10, -4 }, { -57558, 10, -4 }, { -47397, 10, -4 }, { -68884, 10, -4 }, { -59177, 10, -4 }, { -80772, 10, -4 }, { -60335, 10, -4 }, { -6189, 10, -4 }, { 10542, 10, -4 }, { 45418, 10, -4 }, { 33945, 10, -4 }, { 23508, 10, -4 }, { -21465, 10, -4 }, { -2389, 10, -4 }, { -44757, 10, -4 }, { 66194, 10, -4 }, { 67225, 10, -4 }, { 5621, 10, -3 }, { -24265, 10, -4 }, { -57439, 10, -4 }, { -39315, 10, -4 }, { -88928, 10, -4 }, { -7817, 10, -3 }, { -84449, 10, -4 }, { -52709, 10, -4 }, { -70148, 10, -4 }, { -591, 10, -2 } }, y { { -19576, 10, -4 }, { -4296, 10, -4 }, { 331, 10, -4 }, { -28414, 10, -4 }, { -18298, 10, -4 }, { 11238, 10, -4 }, { -1242, 10, -3 }, { 5196, 10, -4 }, { -7753, 10, -4 }, { 5681, 10, -4 }, { -8341, 10, -4 }, { 11946, 10, -4 }, { -1965, 10, -4 }, { 11201, 10, -4 }, { -11349, 10, -4 }, { 1497, 10, -3 }, { 10663, 10, -4 }, { -19084, 10, -4 }, { 4327, 10, -4 }, { 2789, 10, -4 }, { 25847, 10, -4 }, { 24593, 10, -4 }, { -6306, 10, -4 }, { 21525, 10, -4 }, { 32184, 10, -4 }, { 7807, 10, -4 }, { -982, 10, -3 }, { -122, 10, -4 }, { -1696, 10, -3 }, { 4932, 10, -4 }, { -30528, 10, -4 }, { -11161, 10, -4 }, { -7976, 10, -4 }, { -21704, 10, -4 }, { 25409, 10, -4 }, { -26624, 10, -4 }, { -6478, 10, -4 }, { 31963, 10, -4 }, { 29958, 10, -4 }, { 22869, 10, -4 }, { 18763, 10, -4 }, { 31287, 10, -4 }, { 43029, 10, -4 }, { 17452, 10, -4 }, { -14114, 10, -4 }, { -2373, 10, -4 }, { 6829, 10, -4 }, { 14201, 10, -4 }, { -37218, 10, -4 }, { -34938, 10, -4 }, { -29935, 10, -4 } }, z { { 6082, 10, -4 }, { -8063, 10, -4 }, { 13165, 10, -4 }, { 116, 10, -3 }, { 3468, 10, -4 }, { -149, 10, -4 }, { 2506, 10, -4 }, { -4705, 10, -4 }, { 195, 10, -3 }, { -622, 10, -4 }, { -11205, 10, -4 }, { -3504, 10, -4 }, { 1776, 10, -4 }, { -1186, 10, -4 }, { 3436, 10, -4 }, { -224, 10, -3 }, { -1182, 10, -4 }, { -1514, 10, -4 }, { -2288, 10, -4 }, { 8, 10, -3 }, { -3621, 10, -4 }, { -1293, 10, -4 }, { 3193, 10, -4 }, { -3017, 10, -4 }, { -2513, 10, -4 }, { 71, 10, -2 }, { -5729, 10, -4 }, { 8014, 10, -4 }, { -424, 10, -3 }, { 15486, 10, -4 }, { -10345, 10, -4 }, { -15985, 10, -4 }, { -19385, 10, -4 }, { 5655, 10, -4 }, { -4107, 10, -4 }, { 8209, 10, -4 }, { -1535, 10, -4 }, { -4657, 10, -4 }, { -766, 10, -4 }, { 621, 10, -3 }, { -11167, 10, -4 }, { -5608, 10, -4 }, { -2689, 10, -4 }, { 12074, 10, -4 }, { -11564, 10, -4 }, { 15308, 10, -4 }, { 25948, 10, -4 }, { 10972, 10, -4 }, { -6233, 10, -4 }, { -8299, 10, -4 }, { -21205, 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 "00AA445F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1056989, 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 { 4061, 10, -2 } }, { 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 18335414699995060424", "10050765 1 18121500154964396397", "10299344 5 18412266146779673001", "11135926 11 18409724042022261831", "11524674 6 16702302373507478591", "11646440 116 17704068482884674552", "11963148 33 18410003342986631671", "12166972 35 17821449075358338124", "128238 76 18412822516727282407", "13383668 254 16988260024575772673", "13631057 29 18341607118969237965", "13782708 43 18273493481360708228", "14394314 77 18409733942159171305", "1454969 45 18410572903225887783", "14849402 71 18270399520150059232", "14856354 85 18340486763813038351", "15064981 113 12685081623463619227", "15142383 8 13686299063167680376", "15716309 27 18408887343432086489", "16087824 20 18337669699876366349", "16110190 28 18343024398353272719", "17780758 139 18060421314270368017", "18608769 82 18342735230188074258", "19315958 150 17987810597206337899", "19611394 137 17971764513210529731", "20028762 73 18413669127754193822", "21150785 3 13623534562624147201", "21267235 1 18410015403987040932", "21796203 349 18046943556287036425", "23522609 53 18194714589960244709", "23559900 14 18263638627772606377", "25019877 29 18201720669540698806", "3044373 193 14779841527841668085", "3178227 256 18411142441369348136", "350125 39 18411980273635463188", "392239 28 18412269428240422689", "4073 2 18114468958483164691", "4093350 32 16773524260887565430", "4197921 191 18260552230129863516", "4258327 124 16951426471497763492", "4325135 7 18410575076595351271", "4461854 278 17772202049042004423", "5028188 123 17917438665060868412", "5104073 3 18268425733220654553", "9953998 17 17989205941511916401", "9996256 80 18412260627868081942" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59533, 10, -2 }, { 2214, 10, -2 }, { 295, 10, -2 }, { 92, 10, -2 }, { 314, 10, -2 }, { 6, 10, -2 }, { 1, 10, -1 }, { -552, 10, -2 }, { 551, 10, -2 }, { -192, 10, -2 }, { -53, 10, -2 }, { -64, 10, -2 }, { -11, 10, -2 }, { -149, 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 { 1317261, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3202, 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 "2010.05.05" }, value ivec { 1, 4, 9, 7, 2, 5, 11, 3, 6, 10, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.34", "10 0.18", "11 0.12", "12 0.09", "13 -0.14", "14 -0.14", "15 -0.15", "16 -0.15", "18 0.57", "19 -0.15", "2 -0.34", "21 -0.15", "22 -0.15", "23 1.16", "24 0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.17", "29 0.17", "3 -0.34", "30 0.14", "31 0.14", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "5 -0.55", "6 -0.63", "7 -0.62", "8 0.3", "9 0.12" } }, { 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 { 34, 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 { "8", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "6 12 17 19 21 22 25 rings", "6 7 20 26 27 28 29 rings", "6 9 10 13 14 15 16 rings", "7 5 6 8 9 10 11 18 rings" } } }, count { heavy-atom 31, 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 5 } } }