PC-Compounds ::= { { id { id cid 46943195 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 7, 10, 13, 19, 23, 21, 23, 10, 16, 13, 20, 35, 8, 11, 13, 9, 29, 30, 10, 12, 31, 32, 33, 14, 15, 17, 18, 16, 34, 36, 19, 37, 22, 38, 21, 24, 25, 22, 39, 40, 41, 26, 42, 27, 43, 28, 44, 28, 45, 46 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 11, below 13, 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, 42, 43, 44, 45, 46 }, conformers { { x { { -11265, 10, -4 }, { -31671, 10, -4 }, { 38172, 10, -4 }, { 48073, 10, -4 }, { 8426, 10, -4 }, { -29311, 10, -4 }, { -13745, 10, -4 }, { -1611, 10, -4 }, { 831, 10, -3 }, { 2306, 10, -4 }, { -16953, 10, -4 }, { 21801, 10, -4 }, { -25975, 10, -4 }, { 28723, 10, -4 }, { 28715, 10, -4 }, { 21672, 10, -4 }, { 29604, 10, -4 }, { 34502, 10, -4 }, { 36303, 10, -4 }, { -4014, 10, -3 }, { 41958, 10, -4 }, { 41228, 10, -4 }, { 45633, 10, -4 }, { -42038, 10, -4 }, { -48917, 10, -4 }, { -52716, 10, -4 }, { -59592, 10, -4 }, { -61491, 10, -4 }, { -3294, 10, -4 }, { 149, 10, -3 }, { -8868, 10, -4 }, { -25995, 10, -4 }, { -18455, 10, -4 }, { 39351, 10, -4 }, { -23392, 10, -4 }, { 26744, 10, -4 }, { 25207, 10, -4 }, { 33804, 10, -4 }, { 45696, 10, -4 }, { 40041, 10, -4 }, { 55272, 10, -4 }, { -35274, 10, -4 }, { -48097, 10, -4 }, { -54196, 10, -4 }, { -66435, 10, -4 }, { -69803, 10, -4 } }, y { { 28965, 10, -4 }, { 16977, 10, -4 }, { -2875, 10, -3 }, { -32862, 10, -4 }, { 39815, 10, -4 }, { -1737, 10, -4 }, { 16269, 10, -4 }, { 6969, 10, -4 }, { 16758, 10, -4 }, { 28876, 10, -4 }, { 18868, 10, -4 }, { 15356, 10, -4 }, { 10707, 10, -4 }, { 2903, 10, -4 }, { 26397, 10, -4 }, { 38231, 10, -4 }, { -6642, 10, -4 }, { 504, 10, -4 }, { -18375, 10, -4 }, { -10025, 10, -4 }, { -20723, 10, -4 }, { -11465, 10, -4 }, { -37894, 10, -4 }, { -22328, 10, -4 }, { -5888, 10, -4 }, { -30494, 10, -4 }, { -14054, 10, -4 }, { -26358, 10, -4 }, { -719, 10, -4 }, { 2179, 10, -4 }, { 24524, 10, -4 }, { 24992, 10, -4 }, { 9671, 10, -4 }, { 25964, 10, -4 }, { -5626, 10, -4 }, { 4701, 10, -3 }, { -4987, 10, -4 }, { 794, 10, -3 }, { -13354, 10, -4 }, { -47289, 10, -4 }, { -39923, 10, -4 }, { -25672, 10, -4 }, { 3489, 10, -4 }, { -40074, 10, -4 }, { -10844, 10, -4 }, { -32717, 10, -4 } }, z { { -853, 10, -4 }, { 8196, 10, -4 }, { 15452, 10, -4 }, { -613, 10, -3 }, { 6801, 10, -4 }, { -5871, 10, -4 }, { -7385, 10, -4 }, { -5452, 10, -4 }, { -583, 10, -4 }, { 1978, 10, -4 }, { -22084, 10, -4 }, { 1921, 10, -4 }, { -677, 10, -4 }, { -518, 10, -4 }, { 688, 10, -3 }, { 9124, 10, -4 }, { 9644, 10, -4 }, { -13109, 10, -4 }, { 6845, 10, -4 }, { -2092, 10, -4 }, { -5479, 10, -4 }, { -15684, 10, -4 }, { 7161, 10, -4 }, { -8384, 10, -4 }, { 7929, 10, -4 }, { -4656, 10, -4 }, { 11659, 10, -4 }, { 5368, 10, -4 }, { 2173, 10, -4 }, { -14792, 10, -4 }, { -26859, 10, -4 }, { -23087, 10, -4 }, { -27826, 10, -4 }, { 9028, 10, -4 }, { -13174, 10, -4 }, { 12998, 10, -4 }, { 19429, 10, -4 }, { -21021, 10, -4 }, { -25378, 10, -4 }, { 6386, 10, -4 }, { 1197, 10, -3 }, { -16208, 10, -4 }, { 13244, 10, -4 }, { -9554, 10, -4 }, { 1946, 10, -3 }, { 8271, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CC4BDB00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 94121, 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 { 45942, 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 17697599887810417489", "10622 236 17534333445331652442", "10928967 22 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26 18337672013644484821", "4073 2 17977108186865057171", "44062 13 18116146675967174975", "4461854 278 16964937479968622330", "44880168 125 17203050677665811670", "463206 1 18191866729967740211", "484985 159 17905045850508066001", "50009960 94 18044631291191269163", "5104073 3 18130790027360167337", "5309563 4 18340205198082818623", "5486654 36 18339085882713859633", "57359948 33 17604693595368590333", "57527585 21 15721965630039796916", "613672 6 18125417749438796598", "6201460 15 17245818247949362779", "6700243 42 16225760853060389423", "7970288 3 18267305318235325386", "86090 222 17604433045472877083", "88748 71 18408042896805597859", "9831232 110 17752485636771295795" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54279, 10, -2 }, { 1306, 10, -2 }, { 532, 10, -2 }, { 135, 10, -2 }, { 1544, 10, -2 }, { 18, 10, -2 }, { 37, 10, -2 }, { -1661, 10, -2 }, { -173, 10, -2 }, { -462, 10, -2 }, { -118, 10, -2 }, { -28, 10, -2 }, { -3, 10, -2 }, { 46, 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 { 1225511, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2836, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 22, 13, 25, 17, 14, 26, 1, 28, 15, 12, 10, 27, 23, 6, 19, 3, 21, 4, 29, 18, 31, 20, 5, 30, 7, 16, 11, 24, 9, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.36", "10 0.39", "13 0.57", "15 -0.15", "16 0.16", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.57", "20 0.12", "21 0.08", "22 -0.15", "23 0.56", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.36", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.62", "6 -0.55", "7 0.34", "8 0.14", "9 -0.14" } }, { 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 { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 1 7 8 9 10 rings", "5 3 4 19 21 23 rings", "6 14 17 18 19 21 22 rings", "6 20 24 25 26 27 28 rings", "6 5 9 10 12 15 16 rings" } } }, count { heavy-atom 28, 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 } } }