PC-Compounds ::= { { id { id cid 9824345 }, 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, 55 }, element { s, o, o, o, n, 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, h, 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, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 16, 18, 8, 26, 24, 25, 9, 10, 15, 19, 24, 25, 26, 27, 27, 11, 32, 33, 12, 34, 35, 13, 36, 37, 14, 38, 39, 14, 40, 41, 42, 43, 16, 44, 45, 17, 20, 46, 20, 26, 21, 47, 48, 49, 27, 50, 51, 23, 24, 28, 25, 29, 30, 52, 31, 53, 31, 54, 55 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -1105, 10, -3 }, { 16527, 10, -4 }, { 26296, 10, -4 }, { 45632, 10, -4 }, { -43378, 10, -4 }, { 38868, 10, -4 }, { 18492, 10, -4 }, { 30263, 10, -4 }, { -53839, 10, -4 }, { -47238, 10, -4 }, { -5262, 10, -3 }, { -54995, 10, -4 }, { -5699, 10, -3 }, { -50398, 10, -4 }, { -38536, 10, -4 }, { -26582, 10, -4 }, { -26444, 10, -4 }, { -3774, 10, -4 }, { 48254, 10, -4 }, { -13128, 10, -4 }, { 43247, 10, -4 }, { 21895, 10, -4 }, { 27692, 10, -4 }, { 29006, 10, -4 }, { 38594, 10, -4 }, { 10338, 10, -4 }, { 30612, 10, -4 }, { 11252, 10, -4 }, { 23149, 10, -4 }, { 6483, 10, -4 }, { 12373, 10, -4 }, { -52604, 10, -4 }, { -63889, 10, -4 }, { -53202, 10, -4 }, { -38141, 10, -4 }, { -42262, 10, -4 }, { -58696, 10, -4 }, { -53887, 10, -4 }, { -65717, 10, -4 }, { -54775, 10, -4 }, { -67895, 10, -4 }, { -53355, 10, -4 }, { -39474, 10, -4 }, { -46484, 10, -4 }, { -35753, 10, -4 }, { -35302, 10, -4 }, { 49998, 10, -4 }, { 57738, 10, -4 }, { -10665, 10, -4 }, { 42023, 10, -4 }, { 51067, 10, -4 }, { 6714, 10, -4 }, { 27671, 10, -4 }, { -1891, 10, -4 }, { 8458, 10, -4 } }, y { { -14462, 10, -4 }, { -35304, 10, -4 }, { 45, 10, -3 }, { 17382, 10, -4 }, { -2072, 10, -4 }, { 5603, 10, -4 }, { -18697, 10, -4 }, { -32978, 10, -4 }, { 52, 10, -2 }, { -6439, 10, -4 }, { 20261, 10, -4 }, { 353, 10, -3 }, { 25117, 10, -4 }, { 18017, 10, -4 }, { -13516, 10, -4 }, { -1997, 10, -3 }, { -30091, 10, -4 }, { -25796, 10, -4 }, { -5296, 10, -4 }, { -33521, 10, -4 }, { -17233, 10, -4 }, { 1955, 10, -3 }, { 24609, 10, -4 }, { 7304, 10, -4 }, { 15671, 10, -4 }, { -26481, 10, -4 }, { -2305, 10, -3 }, { 25796, 10, -4 }, { 36183, 10, -4 }, { 37546, 10, -4 }, { 42688, 10, -4 }, { 3852, 10, -4 }, { 1479, 10, -4 }, { -15654, 10, -4 }, { -8678, 10, -4 }, { 23429, 10, -4 }, { 25494, 10, -4 }, { 413, 10, -4 }, { 2812, 10, -4 }, { 35839, 10, -4 }, { 24213, 10, -4 }, { 23338, 10, -4 }, { 18678, 10, -4 }, { -20992, 10, -4 }, { -10293, 10, -4 }, { -34947, 10, -4 }, { -8501, 10, -4 }, { -1745, 10, -4 }, { -413, 10, -2 }, { -14007, 10, -4 }, { -24928, 10, -4 }, { 21838, 10, -4 }, { 40136, 10, -4 }, { 42804, 10, -4 }, { 51841, 10, -4 } }, z { { -11941, 10, -4 }, { 8188, 10, -4 }, { 20837, 10, -4 }, { -17712, 10, -4 }, { -636, 10, -3 }, { 1576, 10, -4 }, { -6711, 10, -4 }, { 6737, 10, -4 }, { -13568, 10, -4 }, { 7099, 10, -4 }, { -11085, 10, -4 }, { 15766, 10, -4 }, { 2701, 10, -4 }, { 14499, 10, -4 }, { -14101, 10, -4 }, { -7709, 10, -4 }, { 143, 10, -3 }, { -1366, 10, -4 }, { 1512, 10, -4 }, { 5159, 10, -4 }, { -6863, 10, -4 }, { 7503, 10, -4 }, { -4037, 10, -4 }, { 11154, 10, -4 }, { -7932, 10, -4 }, { -75, 10, -4 }, { -2202, 10, -4 }, { 13672, 10, -4 }, { -10019, 10, -4 }, { 7791, 10, -4 }, { -3942, 10, -4 }, { -24397, 10, -4 }, { -11224, 10, -4 }, { 6702, 10, -4 }, { 12791, 10, -4 }, { -12897, 10, -4 }, { -18579, 10, -4 }, { 26233, 10, -4 }, { 13545, 10, -4 }, { 3406, 10, -4 }, { 3533, 10, -4 }, { 23628, 10, -4 }, { 13879, 10, -4 }, { -15405, 10, -4 }, { -2423, 10, -3 }, { 5319, 10, -4 }, { 11849, 10, -4 }, { -2671, 10, -4 }, { 12282, 10, -4 }, { -17283, 10, -4 }, { -6958, 10, -4 }, { 22681, 10, -4 }, { -19039, 10, -4 }, { 12303, 10, -4 }, { -8305, 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 "0095E85900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 501344, 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 { 45765, 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 { "10439779 11 18197194027450681922", "11059048 146 18121789592800268885", "11070050 100 16805325448804341283", "11273773 38 18409732837619502365", "11513181 2 16841930261161705223", "12633257 1 18189033417531211170", "12786520 15 17459169911006536724", "12925494 130 18410289216821041353", "13590594 115 17905325122130280155", "14251764 38 18268711778417107639", "14848178 96 18409721898247985999", "151778 21 18190741023371056668", "15210252 30 18334297587237695420", "15475509 84 17541652820737730267", "16067690 210 16200436823754932361", "16992727 255 18117857705651258852", "20567600 299 18129091389437889358", "20764821 26 18193258724847381885", "21458453 9 8284812827345096396", "21860390 5 18201719518115085647", "22122407 14 18196098729781896113", "325973 47 18411135857596218957", "338550 245 18412267211742100121", "354706 35 17333623464579719229", "3680242 22 18262791870358526970", "437795 70 17700158524798830246", "463206 1 18342742892452383377", "5081480 168 17342699657814414119", "54672768 99 17977661240944828876", "550186 83 17968924323797753600", "5776283 40 18048612700589952372", "6371009 1 18123445423057468983" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60428, 10, -2 }, { 1261, 10, -2 }, { 579, 10, -2 }, { 15, 10, -1 }, { 1369, 10, -2 }, { 126, 10, -2 }, { -13, 10, -2 }, { 464, 10, -2 }, { 74, 10, -2 }, { -25, 10, -1 }, { -17, 10, -2 }, { 58, 10, -2 }, { 49, 10, -2 }, { -104, 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 { 1306445, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3339, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 44, 225, 72, 155, 31, 15, 74, 9, 154, 55, 169, 234, 83, 184, 219, 75, 96, 128, 194, 211, 64, 20, 37, 162, 144, 101, 240, 203, 108, 77, 147, 114, 212, 193, 153, 50, 198, 66, 224, 23, 67, 187, 124, 111, 170, 56, 29, 228, 92, 217, 70, 201, 87, 117, 113, 231, 149, 99, 160, 161, 200, 84, 151, 139, 220, 47, 14, 93, 18, 182, 106, 43, 148, 132, 242, 10, 156, 52, 164, 59, 180, 140, 174, 175, 168, 28, 54, 8, 53, 188, 49, 11, 58, 230, 152, 202, 112, 163, 179, 125, 35, 89, 245, 39, 136, 195, 16, 209, 232, 145, 30, 183, 129, 41, 68, 91, 118, 27, 57, 227, 241, 150, 78, 73, 12, 167, 142, 45, 98, 137, 97, 86, 205, 21, 24, 126, 13, 76, 115, 206, 239, 4, 130, 34, 138, 222, 243, 207, 60, 122, 216, 63, 69, 26, 121, 19, 214, 186, 210, 134, 17, 238, 46, 159, 110, 103, 244, 199, 197, 7, 100, 181, 119, 190, 235, 131, 82, 226, 177, 171, 109, 141, 146, 192, 105, 185, 80, 178, 158, 236, 196, 221, 48, 33, 40, 65, 237, 143, 107, 116, 229, 36, 215, 62, 191, 176, 120, 85, 166, 102, 218, 189, 233, 6, 88, 51, 22, 94, 157, 2, 61, 172, 223, 5, 71, 127, 42, 90, 38, 79, 213, 208, 3, 104, 81, 25, 135, 173, 165, 95, 204, 133, 123, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.08", "10 0.27", "15 0.45", "16 -0.14", "17 -0.15", "18 0.04", "19 0.3", "2 -0.02", "20 -0.15", "21 0.18", "22 0.09", "23 0.09", "24 0.54", "25 0.54", "26 0.48", "27 0.34", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "4 -0.57", "46 0.15", "49 0.15", "5 -0.81", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.42", "7 -0.57", "8 -0.41", "9 0.27" } }, { 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 { 76, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "3 7 8 27 cation", "5 1 16 17 18 20 rings", "5 2 7 8 26 27 rings", "5 6 22 23 24 25 rings", "6 22 23 28 29 30 31 rings", "7 5 9 10 11 12 13 14 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 1 } } }