PC-Compounds ::= { { id { id cid 44296147 }, 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 }, element { o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 11, 18, 11, 4, 9, 27, 5, 6, 19, 7, 20, 21, 10, 11, 22, 8, 23, 24, 9, 25, 26, 28, 29, 12, 13, 14, 30, 15, 31, 16, 32, 16, 33, 17, 34, 35, 36, 37, 38, 39 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 6, bottom 5, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 10, bottom 11, below 22, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -3271, 10, -4 }, { 14174, 10, -4 }, { 28535, 10, -4 }, { 15421, 10, -4 }, { 1483, 10, -3 }, { 4553, 10, -4 }, { 26121, 10, -4 }, { 39587, 10, -4 }, { 39379, 10, -4 }, { -9426, 10, -4 }, { 5939, 10, -4 }, { -17499, 10, -4 }, { -14178, 10, -4 }, { -30326, 10, -4 }, { -27006, 10, -4 }, { -3508, 10, -3 }, { -48798, 10, -4 }, { -2955, 10, -4 }, { 13996, 10, -4 }, { 15562, 10, -4 }, { 5327, 10, -4 }, { 6347, 10, -4 }, { 26138, 10, -4 }, { 24453, 10, -4 }, { 47459, 10, -4 }, { 42041, 10, -4 }, { 28928, 10, -4 }, { 38422, 10, -4 }, { 48923, 10, -4 }, { -13931, 10, -4 }, { -8067, 10, -4 }, { -36516, 10, -4 }, { -30597, 10, -4 }, { -48477, 10, -4 }, { -5312, 10, -3 }, { -55552, 10, -4 }, { -10741, 10, -4 }, { 6745, 10, -4 }, { -5027, 10, -4 } }, y { { 27633, 10, -4 }, { 23283, 10, -4 }, { 2578, 10, -4 }, { -3605, 10, -4 }, { -17617, 10, -4 }, { 5354, 10, -4 }, { -26467, 10, -4 }, { -19522, 10, -4 }, { -549, 10, -3 }, { -188, 10, -4 }, { 1959, 10, -3 }, { -3493, 10, -4 }, { -1938, 10, -4 }, { -8547, 10, -4 }, { -6992, 10, -4 }, { -10298, 10, -4 }, { -157, 10, -2 }, { 41419, 10, -4 }, { -452, 10, -3 }, { -16936, 10, -4 }, { -22579, 10, -4 }, { 6126, 10, -4 }, { -36053, 10, -4 }, { -28657, 10, -4 }, { -25483, 10, -4 }, { -18909, 10, -4 }, { 11828, 10, -4 }, { -6045, 10, -4 }, { -548, 10, -4 }, { -2187, 10, -4 }, { 648, 10, -4 }, { -11101, 10, -4 }, { -8311, 10, -4 }, { -26621, 10, -4 }, { -11769, 10, -4 }, { -12855, 10, -4 }, { 46678, 10, -4 }, { 45822, 10, -4 }, { 4242, 10, -3 } }, z { { -5434, 10, -4 }, { 8959, 10, -4 }, { -1009, 10, -4 }, { 1318, 10, -4 }, { -4921, 10, -4 }, { -4595, 10, -4 }, { 288, 10, -4 }, { -1423, 10, -4 }, { 4591, 10, -4 }, { -2288, 10, -4 }, { 685, 10, -4 }, { -13173, 10, -4 }, { 10709, 10, -4 }, { -11059, 10, -4 }, { 12821, 10, -4 }, { 1938, 10, -4 }, { 4192, 10, -4 }, { -1601, 10, -4 }, { 12176, 10, -4 }, { -15856, 10, -4 }, { -266, 10, -3 }, { -15429, 10, -4 }, { -5015, 10, -4 }, { 10907, 10, -4 }, { 3329, 10, -4 }, { -12102, 10, -4 }, { 3235, 10, -4 }, { 15504, 10, -4 }, { 2468, 10, -4 }, { -23353, 10, -4 }, { 19312, 10, -4 }, { -1962, 10, -3 }, { 22993, 10, -4 }, { 4829, 10, -4 }, { 13458, 10, -4 }, { -3948, 10, -4 }, { -719, 10, -3 }, { -4098, 10, -4 }, { 9096, 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 "02A3E7D300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 333304, 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 { 25371, 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 { "10618630 7 18336267842912198254", "11578080 2 17200757139275267953", "11582403 64 15952376228650396213", "12236239 1 17632301210949560731", "12363563 72 18334862696863626482", "12532896 13 17401482646069685788", "12553582 1 18413102875060261270", "12788726 201 18048025273210923545", "13134695 92 18336826493524137829", "13140716 1 18053660274993972674", "13583140 156 13829551082775892542", "14787075 74 18114748239137885362", "14790565 3 18050015681469137028", "15375462 189 18201998841397556666", "15422964 175 18409450258530209102", "15906896 17 17835233446350279789", "16945 1 18341325703473190606", "1813 80 18200891607508000454", "18785283 64 17974009745343212401", "19591789 44 17326627297808853116", "20097449 115 18410575080399974508", "20361792 2 18341610408302439175", "20645477 70 18190454047032012395", "20671657 53 18411705400134100419", "21041028 32 18410859862881564605", "21061003 4 18410293609865950263", "21296965 67 18410011009475828751", "2255824 54 18124320664150862701", "23175994 123 18334016094769664623", "23526113 38 17822014249951188011", "23558518 356 17971763168621111930", "23559900 14 18265331905717330739", "23598288 3 18052250692355103286", "23598291 2 17987796461598529215", "23728640 28 17255954572598969618", "2748010 2 18266715004918608972", "3091708 16 9066836228703601344", "31174 14 18190462851683015439", "3286 77 18260832661102473591", "3729539 64 17610657415331814588", "458136 41 17686355565024490389", "57672749 33 18270398416073698096", "6443956 14 18408042931165193397", "7364860 26 18193559097648558929", "77492 1 17560241452379763663", "81228 2 18118120277637894928", "9709674 26 17837766730089507950" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35371, 10, -2 }, { 697, 10, -2 }, { 35, 10, -1 }, { 104, 10, -2 }, { 145, 10, -2 }, { 453, 10, -2 }, { 0, 10, 0 }, { -653, 10, -2 }, { -82, 10, -2 }, { -108, 10, -2 }, { 12, 10, -2 }, { 66, 10, -2 }, { -1, 10, -1 }, { 39, 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 { 7325, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2014, 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, 11, 12, 20, 21, 9, 18, 4, 8, 14, 2, 7, 6, 15, 10, 3, 13, 16, 5, 17, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.43", "10 -0.14", "11 0.66", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.14", "17 0.14", "18 0.28", "2 -0.57", "27 0.36", "3 -0.9", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 0.27", "6 0.2", "9 0.27" } }, { 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 { 52, 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 { "5", "1 2 acceptor", "1 3 cation", "1 3 donor", "6 10 12 13 14 15 16 rings", "6 3 4 5 7 8 9 rings" } } }, count { heavy-atom 18, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }