PC-Compounds ::= { { id { id cid 50938260 }, 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 { 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, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 27, 27, 28, 29, 29, 29, 31, 31, 31 }, aid2 { 10, 12, 30, 7, 8, 10, 10, 11, 12, 30, 31, 51, 9, 15, 13, 32, 33, 12, 16, 14, 34, 35, 19, 20, 21, 22, 17, 36, 18, 37, 18, 38, 39, 24, 40, 25, 41, 26, 42, 27, 43, 24, 25, 29, 44, 45, 28, 46, 28, 47, 30, 48, 49, 50, 52, 53, 54 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, 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, 52, 53, 54 }, conformers { { x { { 2111, 10, -4 }, { 33, 10, -2 }, { -63498, 10, -4 }, { 20252, 10, -4 }, { 2264, 10, -4 }, { -51642, 10, -4 }, { 2692, 10, -3 }, { 26581, 10, -4 }, { 21149, 10, -4 }, { 7819, 10, -4 }, { -10811, 10, -4 }, { 8179, 10, -4 }, { 25102, 10, -4 }, { -21936, 10, -4 }, { 39328, 10, -4 }, { 27553, 10, -4 }, { 45717, 10, -4 }, { 3983, 10, -3 }, { 36439, 10, -4 }, { 12395, 10, -4 }, { -30298, 10, -4 }, { -23909, 10, -4 }, { 22359, 10, -4 }, { 35065, 10, -4 }, { 11023, 10, -4 }, { -40634, 10, -4 }, { -34247, 10, -4 }, { -42608, 10, -4 }, { 20897, 10, -4 }, { -53378, 10, -4 }, { -61319, 10, -4 }, { 37033, 10, -4 }, { 21958, 10, -4 }, { -10687, 10, -4 }, { -12722, 10, -4 }, { 44773, 10, -4 }, { 23124, 10, -4 }, { 55351, 10, -4 }, { 4479, 10, -3 }, { 46427, 10, -4 }, { 344, 10, -3 }, { -28877, 10, -4 }, { -17608, 10, -4 }, { 43972, 10, -4 }, { 1069, 10, -4 }, { -47008, 10, -4 }, { -35632, 10, -4 }, { 29243, 10, -4 }, { 11719, 10, -4 }, { 20586, 10, -4 }, { -42873, 10, -4 }, { -60598, 10, -4 }, { -58912, 10, -4 }, { -71421, 10, -4 } }, y { { 6325, 10, -4 }, { 374, 10, -2 }, { -9642, 10, -4 }, { 6315, 10, -4 }, { 21715, 10, -4 }, { -1516, 10, -3 }, { 1184, 10, -3 }, { -4727, 10, -4 }, { 22444, 10, -4 }, { 11091, 10, -4 }, { 26681, 10, -4 }, { 27923, 10, -4 }, { -17774, 10, -4 }, { 17553, 10, -4 }, { 695, 10, -3 }, { 28049, 10, -4 }, { 12515, 10, -4 }, { 23065, 10, -4 }, { -24858, 10, -4 }, { -22826, 10, -4 }, { 11792, 10, -4 }, { 14833, 10, -4 }, { -42046, 10, -4 }, { -36994, 10, -4 }, { -34963, 10, -4 }, { 3313, 10, -4 }, { 6353, 10, -4 }, { 591, 10, -4 }, { -55028, 10, -4 }, { -8257, 10, -4 }, { -24474, 10, -4 }, { -2208, 10, -4 }, { -5907, 10, -4 }, { 2771, 10, -3 }, { 36706, 10, -4 }, { -875, 10, -4 }, { 36309, 10, -4 }, { 8655, 10, -4 }, { 2742, 10, -3 }, { -21244, 10, -4 }, { -17511, 10, -4 }, { 13806, 10, -4 }, { 19333, 10, -4 }, { -42443, 10, -4 }, { -38794, 10, -4 }, { -1112, 10, -4 }, { 4763, 10, -4 }, { -61754, 10, -4 }, { -602, 10, -2 }, { -53315, 10, -4 }, { -14441, 10, -4 }, { -24359, 10, -4 }, { -3445, 10, -3 }, { -21717, 10, -4 } }, z { { -25081, 10, -4 }, { 9469, 10, -4 }, { -2673, 10, -4 }, { -10708, 10, -4 }, { -7742, 10, -4 }, { 16476, 10, -4 }, { 62, 10, -3 }, { -17922, 10, -4 }, { 7623, 10, -4 }, { -15205, 10, -4 }, { -11957, 10, -4 }, { 3352, 10, -4 }, { -10642, 10, -4 }, { -7673, 10, -4 }, { 508, 10, -3 }, { 18788, 10, -4 }, { 16193, 10, -4 }, { 23047, 10, -4 }, { -6657, 10, -4 }, { -7892, 10, -4 }, { -17237, 10, -4 }, { 5865, 10, -4 }, { 2832, 10, -4 }, { 79, 10, -4 }, { -1155, 10, -4 }, { -13263, 10, -4 }, { 9839, 10, -4 }, { 275, 10, -4 }, { 1003, 10, -3 }, { 4424, 10, -4 }, { 21815, 10, -4 }, { -20088, 10, -4 }, { -27803, 10, -4 }, { -22881, 10, -4 }, { -7957, 10, -4 }, { -2, 10, -4 }, { 24292, 10, -4 }, { 19401, 10, -4 }, { 31668, 10, -4 }, { -8933, 10, -4 }, { -10972, 10, -4 }, { -27821, 10, -4 }, { 13479, 10, -4 }, { 3097, 10, -4 }, { 931, 10, -4 }, { -20874, 10, -4 }, { 20493, 10, -4 }, { 7777, 10, -4 }, { 7032, 10, -4 }, { 20836, 10, -4 }, { 21522, 10, -4 }, { 32714, 10, -4 }, { 18061, 10, -4 }, { 18689, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0309419400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 877312, 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 { 40622, 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 { "10074138 170 17405661199063332840", "10794284 68 16890056336466895428", "10928967 22 18339656542250109383", "11070050 100 17845360210672342992", "11443803 9 17387995298711357340", "114674 6 18410860987862140491", "12293681 25 18116972435038582477", "12977781 61 18045192995782781749", "13561361 72 17901118721856077331", "13583140 156 18200579311656556925", "14020679 6 16769542027915302416", "14787075 74 18197784306808456886", "14863182 85 18335427914691356700", "15210252 30 10967074960946016904", "17909252 39 18264213525655106602", "19315092 285 18131345289786339219", "19611394 137 17689417305988579266", "1979834 28 18264778821235047707", "20028762 73 17983566683174177791", "20764821 26 17903086869112776031", "20775530 9 18045233643390297939", "21133410 38 17986114243717435447", "21796203 349 17988089876790694030", "22907989 373 7993399463451248976", "22956985 138 18192139409600488818", "23559900 14 18117552938238505748", "23572383 38 18187357727962321631", "238918 7 18337103591934728162", "3044373 233 18335434434874199475", "3737641 26 18341616962564918436", "392239 28 18059001903817637400", "4616759 239 16754065968169165946", "469060 322 18119223285695565887", "5309563 4 18341613663855734437", "58260988 521 18410288147348077464", "6376802 90 17681536049146839268", "86090 222 18336276742005522739" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60541, 10, -2 }, { 1112, 10, -2 }, { 593, 10, -2 }, { 205, 10, -2 }, { 1824, 10, -2 }, { 685, 10, -2 }, { 16, 10, -2 }, { 566, 10, -2 }, { 525, 10, -2 }, { -638, 10, -2 }, { 237, 10, -2 }, { 17, 10, -2 }, { -63, 10, -2 }, { 363, 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 { 1325274, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3262, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 75, 63, 51, 56, 50, 47, 25, 42, 73, 43, 62, 64, 13, 67, 3, 15, 33, 66, 41, 72, 27, 46, 34, 68, 29, 37, 4, 20, 18, 52, 38, 30, 61, 58, 65, 23, 74, 39, 69, 22, 36, 40, 31, 6, 71, 53, 60, 24, 59, 35, 70, 16, 14, 45, 48, 7, 55, 2, 26, 32, 11, 49, 21, 57, 44, 12, 19, 54, 9, 8, 17, 28, 5, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.57", "10 0.69", "11 0.44", "12 0.54", "13 -0.14", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.09", "29 0.14", "3 -0.57", "30 0.54", "31 0.3", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.48", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.42", "51 0.37", "6 -0.73", "7 0.12", "8 0.44", "9 0.09" } }, { 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 { 6, 10, 0 } }, { 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 6 donor", "6 13 19 20 23 24 25 rings", "6 14 21 22 26 27 28 rings", "6 4 5 7 9 10 12 rings", "6 7 9 15 16 17 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 2 } } }