PC-Compounds ::= { { id { id cid 60159827 }, 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, 52, 53, 54 }, element { s, o, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31 }, aid2 { 19, 31, 23, 30, 18, 25, 30, 10, 14, 18, 12, 13, 36, 18, 22, 46, 9, 11, 12, 10, 32, 33, 34, 35, 13, 15, 16, 17, 19, 37, 38, 20, 39, 40, 41, 42, 21, 43, 24, 21, 44, 45, 23, 26, 25, 28, 47, 27, 29, 48, 29, 49, 31, 50, 51, 52, 53, 54 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, double, single, single, single, double, 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, 52, 53, 54 }, conformers { { x { { 38134, 10, -4 }, { 32724, 10, -4 }, { -603, 10, -3 }, { 32026, 10, -4 }, { 1455, 10, -4 }, { -40831, 10, -4 }, { 11388, 10, -4 }, { -28299, 10, -4 }, { -21047, 10, -4 }, { -7942, 10, -4 }, { -28785, 10, -4 }, { -35799, 10, -4 }, { -36708, 10, -4 }, { 10765, 10, -4 }, { -23227, 10, -4 }, { -38744, 10, -4 }, { -3936, 10, -3 }, { 1713, 10, -4 }, { 23621, 10, -4 }, { -25794, 10, -4 }, { -33739, 10, -4 }, { 1095, 10, -3 }, { 21275, 10, -4 }, { 25685, 10, -4 }, { 20874, 10, -4 }, { -53, 10, -4 }, { 10128, 10, -4 }, { 39362, 10, -4 }, { -461, 10, -4 }, { 3949, 10, -3 }, { 47229, 10, -4 }, { -27543, 10, -4 }, { -18887, 10, -4 }, { -3492, 10, -4 }, { -10113, 10, -4 }, { -46712, 10, -4 }, { 5959, 10, -4 }, { 12448, 10, -4 }, { -16983, 10, -4 }, { -40273, 10, -4 }, { -30447, 10, -4 }, { -47806, 10, -4 }, { -45537, 10, -4 }, { -21521, 10, -4 }, { -35596, 10, -4 }, { 1974, 10, -3 }, { 17923, 10, -4 }, { -8732, 10, -4 }, { 9845, 10, -4 }, { 43234, 10, -4 }, { -9126, 10, -4 }, { 49138, 10, -4 }, { 41308, 10, -4 }, { 57883, 10, -4 } }, y { { 23901, 10, -4 }, { -19336, 10, -4 }, { 6153, 10, -4 }, { -43306, 10, -4 }, { 1948, 10, -3 }, { 968, 10, -4 }, { -1473, 10, -4 }, { 15705, 10, -4 }, { 28083, 10, -4 }, { 30125, 10, -4 }, { 374, 10, -3 }, { 13692, 10, -4 }, { -5342, 10, -4 }, { 21244, 10, -4 }, { -247, 10, -4 }, { 22619, 10, -4 }, { -18266, 10, -4 }, { 7799, 10, -4 }, { 27675, 10, -4 }, { -13144, 10, -4 }, { -21997, 10, -4 }, { -15565, 10, -4 }, { -23601, 10, -4 }, { 3668, 10, -3 }, { -37289, 10, -4 }, { -21803, 10, -4 }, { -43696, 10, -4 }, { 40534, 10, -4 }, { -35788, 10, -4 }, { -31871, 10, -4 }, { 34327, 10, -4 }, { 36742, 10, -4 }, { 28222, 10, -4 }, { 39732, 10, -4 }, { 30628, 10, -4 }, { -3235, 10, -4 }, { 27674, 10, -4 }, { 11669, 10, -4 }, { 6503, 10, -4 }, { 3292, 10, -3 }, { 2255, 10, -3 }, { 19521, 10, -4 }, { -25169, 10, -4 }, { -16279, 10, -4 }, { -3197, 10, -3 }, { 1946, 10, -4 }, { 40433, 10, -4 }, { -16358, 10, -4 }, { -54482, 10, -4 }, { 47498, 10, -4 }, { -40481, 10, -4 }, { -31633, 10, -4 }, { -32993, 10, -4 }, { 35415, 10, -4 } }, z { { -14318, 10, -4 }, { -3884, 10, -4 }, { 1848, 10, -3 }, { -1496, 10, -4 }, { 825, 10, -4 }, { 9753, 10, -4 }, { 5072, 10, -4 }, { -1133, 10, -4 }, { -4687, 10, -4 }, { 312, 10, -3 }, { -882, 10, -3 }, { 10226, 10, -4 }, { -1767, 10, -4 }, { -10383, 10, -4 }, { -21139, 10, -4 }, { 21604, 10, -4 }, { -6436, 10, -4 }, { 9028, 10, -4 }, { -6049, 10, -4 }, { -25933, 10, -4 }, { -18677, 10, -4 }, { 6489, 10, -4 }, { 2107, 10, -4 }, { 4169, 10, -4 }, { 347, 10, -3 }, { 12421, 10, -4 }, { 9289, 10, -4 }, { 5223, 10, -4 }, { 13811, 10, -4 }, { -6136, 10, -4 }, { -423, 10, -3 }, { -2884, 10, -4 }, { -1544, 10, -3 }, { 31, 10, -3 }, { 13854, 10, -4 }, { 1682, 10, -3 }, { -17869, 10, -4 }, { -15427, 10, -4 }, { -26921, 10, -4 }, { 18236, 10, -4 }, { 28743, 10, -4 }, { 26915, 10, -4 }, { -791, 10, -4 }, { -35421, 10, -4 }, { -22582, 10, -4 }, { 428, 10, -4 }, { 10703, 10, -4 }, { 15949, 10, -4 }, { 10329, 10, -4 }, { 12545, 10, -4 }, { 18393, 10, -4 }, { -941, 10, -4 }, { -16887, 10, -4 }, { -5691, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0395F75300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 667565, 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 { 56069, 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 { "10119406 146 18266467680234431188", "10190108 129 18049183325928649075", "11285246 1 17623570165291155188", "121448 382 18123745619696603989", "12156800 1 16958765827013360751", "12160290 23 17248935784694395440", "12553582 1 17976530616289358003", "19319366 153 18270413796800212169", "20028762 73 17693670620163532543", "20764821 26 17974862966487699070", "21033650 10 17554928655050259852", "21344244 181 17764586912309649798", "21796203 349 17760122568830960858", "23566358 27 18411422778158502601", "4409770 3 17399792091402596274", "463206 1 18193005811593216782", "563151 248 17556330528443443739", "6287921 2 18411691071986005728", "79837 15 18048603908654026256" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60926, 10, -2 }, { 827, 10, -2 }, { 683, 10, -2 }, { 182, 10, -2 }, { 294, 10, -2 }, { 689, 10, -2 }, { 46, 10, -2 }, { -583, 10, -2 }, { 21, 10, -1 }, { 645, 10, -2 }, { -172, 10, -2 }, { -181, 10, -2 }, { -8, 10, -2 }, { -145, 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 { 1331788, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3342, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 100, 88, 45, 9, 18, 55, 17, 89, 72, 83, 54, 57, 101, 48, 93, 50, 22, 4, 91, 94, 81, 3, 44, 63, 60, 15, 12, 36, 29, 71, 7, 10, 42, 39, 64, 31, 84, 51, 76, 74, 62, 80, 87, 41, 8, 28, 75, 32, 2, 67, 30, 59, 34, 82, 68, 53, 79, 95, 69, 33, 40, 13, 25, 70, 47, 78, 85, 35, 19, 58, 14, 11, 98, 20, 97, 27, 37, 43, 86, 90, 73, 16, 46, 92, 23, 99, 6, 52, 96, 49, 38, 24, 61, 21, 77, 66, 26, 56, 65, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.08", "10 0.3", "12 -0.33", "13 -0.15", "14 0.48", "15 -0.15", "16 0.18", "17 -0.15", "18 0.69", "19 -0.14", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.12", "23 0.08", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.56", "31 -0.11", "36 0.27", "39 0.15", "4 -0.36", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "54 0.15", "6 0.03", "7 -0.55", "8 -0.18", "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 { 86, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 6 donor", "1 7 donor", "5 1 19 24 28 31 rings", "5 2 4 23 25 30 rings", "5 6 8 11 12 13 rings", "6 11 13 15 17 20 21 rings", "6 22 23 25 26 27 29 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 2 } } }