PC-Compounds ::= { { id { id cid 69276152 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 19, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 18, 23, 9, 5, 9, 25, 14, 22, 6, 7, 24, 10, 11, 26, 27, 28, 9, 13, 15, 16, 29, 17, 30, 13, 14, 20, 31, 19, 19, 32, 18, 33, 18, 34, 35, 21, 36, 22, 37, 38, 39, 40, 41 }, order { single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 7, below 24, parity any, 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, 40, 41 }, conformers { { x { { 63503, 10, -4 }, { -7601, 10, -4 }, { 5844, 10, -4 }, { -50374, 10, -4 }, { 18051, 10, -4 }, { 30194, 10, -4 }, { 18887, 10, -4 }, { -17799, 10, -4 }, { -6353, 10, -4 }, { 38216, 10, -4 }, { 33366, 10, -4 }, { -41776, 10, -4 }, { -30685, 10, -4 }, { -39967, 10, -4 }, { -15943, 10, -4 }, { 49407, 10, -4 }, { 44557, 10, -4 }, { 52577, 10, -4 }, { -26971, 10, -4 }, { -54857, 10, -4 }, { -65599, 10, -4 }, { -62839, 10, -4 }, { 6616, 10, -3 }, { 17523, 10, -4 }, { 6111, 10, -4 }, { 10454, 10, -4 }, { 28133, 10, -4 }, { 18583, 10, -4 }, { 35879, 10, -4 }, { 27218, 10, -4 }, { -3224, 10, -3 }, { -6128, 10, -4 }, { 55619, 10, -4 }, { 46436, 10, -4 }, { -25261, 10, -4 }, { -56746, 10, -4 }, { -75776, 10, -4 }, { -70836, 10, -4 }, { 75195, 10, -4 }, { 58102, 10, -4 }, { 6832, 10, -3 } }, y { { -15943, 10, -4 }, { 25795, 10, -4 }, { 9335, 10, -4 }, { -20621, 10, -4 }, { 17071, 10, -4 }, { 8249, 10, -4 }, { 25431, 10, -4 }, { 5316, 10, -4 }, { 14256, 10, -4 }, { 9805, 10, -4 }, { -1439, 10, -4 }, { 1889, 10, -4 }, { 10495, 10, -4 }, { -12097, 10, -4 }, { -845, 10, -3 }, { 1673, 10, -4 }, { -957, 10, -3 }, { -8015, 10, -4 }, { -17002, 10, -4 }, { 6833, 10, -4 }, { -1925, 10, -4 }, { -15443, 10, -4 }, { -25642, 10, -4 }, { 2415, 10, -3 }, { 207, 10, -4 }, { 32399, 10, -4 }, { 31302, 10, -4 }, { 19207, 10, -4 }, { 17303, 10, -4 }, { -2824, 10, -4 }, { 21265, 10, -4 }, { -12987, 10, -4 }, { 2931, 10, -4 }, { -16894, 10, -4 }, { -27748, 10, -4 }, { 1754, 10, -3 }, { 1724, 10, -4 }, { -22763, 10, -4 }, { -31051, 10, -4 }, { -33027, 10, -4 }, { -20911, 10, -4 } }, z { { -4716, 10, -4 }, { -6969, 10, -4 }, { 2302, 10, -4 }, { 44, 10, -4 }, { 253, 10, -3 }, { 588, 10, -4 }, { 15285, 10, -4 }, { -1826, 10, -4 }, { -2494, 10, -4 }, { -10717, 10, -4 }, { 10111, 10, -4 }, { -258, 10, -4 }, { -896, 10, -4 }, { -551, 10, -4 }, { -2119, 10, -4 }, { -12502, 10, -4 }, { 8327, 10, -4 }, { -2979, 10, -4 }, { -1484, 10, -4 }, { 681, 10, -4 }, { 1294, 10, -4 }, { 943, 10, -4 }, { 5407, 10, -4 }, { -5844, 10, -4 }, { 6727, 10, -4 }, { 15919, 10, -4 }, { 15554, 10, -4 }, { 24298, 10, -4 }, { -18227, 10, -4 }, { 18963, 10, -4 }, { -613, 10, -4 }, { -3144, 10, -4 }, { -21328, 10, -4 }, { 16104, 10, -4 }, { -1798, 10, -4 }, { 939, 10, -4 }, { 2022, 10, -4 }, { 139, 10, -3 }, { 2407, 10, -4 }, { 6118, 10, -4 }, { 15046, 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 "042111F800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 74666, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35554, 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 { "10 15 11312055474344987119", "10299344 5 18333737905005267287", "10622 236 17389363941300467970", "10670039 82 11530751562857419646", "11128504 68 16950284030959745796", "11524674 6 17203327814915242759", "11724838 91 10879983662194500345", "12107183 9 18271252599602472481", "12166972 35 17676211272993283988", "12236239 1 18040439892709380693", "12516196 113 18131069350969679880", "12616971 3 16845289488465562101", "12633257 1 17203610436146723244", "12760667 363 18343016666489025717", "13402501 40 18341896272968192182", "13533116 47 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18409727331903471679", "6138700 20 18408604734373350907", "636775 8 18128826249330368110", "7970288 3 18410853231589462954", "86090 222 16916248606031450838", "8863177 126 18341613788404862170", "960060 61 17968381238030866820", "9965369 4 18343305860260380745", "999808 66 17677065628642483675" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45163, 10, -2 }, { 1769, 10, -2 }, { 247, 10, -2 }, { 96, 10, -2 }, { 16, 10, -2 }, { 7, 10, -2 }, { -7, 10, -2 }, { -121, 10, -1 }, { 25, 10, -2 }, { -139, 10, -2 }, { -38, 10, -2 }, { -118, 10, -2 }, { 29, 10, -2 }, { -16, 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 { 983278, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 246, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 28, 24, 27, 16, 18, 13, 17, 3, 14, 22, 25, 8, 4, 6, 23, 11, 9, 20, 21, 7, 10, 15, 26, 5, 12, 19, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.36", "10 -0.15", "11 -0.15", "13 -0.15", "14 0.31", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.16", "23 0.28", "25 0.37", "29 0.15", "3 -0.73", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.62", "5 0.44", "6 -0.14", "8 0.09", "9 0.54" } }, { 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 { 5, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "6 4 12 14 20 21 22 rings", "6 6 10 11 16 17 18 rings", "6 8 12 13 14 15 19 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }