PC-Compound ::= { id { id cid 5942970 }, 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 { f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 23, 28, 5, 8, 15, 11, 15, 19, 36, 15, 19, 8, 9, 11, 14, 29, 10, 30, 31, 12, 32, 33, 13, 13, 34, 35, 16, 17, 18, 20, 37, 21, 38, 22, 39, 40, 24, 25, 23, 41, 23, 42, 26, 43, 27, 44, 28, 45, 28, 46 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 7, bottom 14, below 29, parity any, type tetrahedral }, planar { left 13, ltop 11, lbottom 12, right 16, rtop 37, rbottom 20, parity opposite, type planar } }, 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 { { 58803, 10, -4 }, { -78137, 10, -4 }, { 22983, 10, -4 }, { 556, 10, -4 }, { 33522, 10, -4 }, { 16243, 10, -4 }, { 8383, 10, -4 }, { 22886, 10, -4 }, { 5731, 10, -4 }, { -7868, 10, -4 }, { -1436, 10, -4 }, { -18719, 10, -4 }, { -15355, 10, -4 }, { 32553, 10, -4 }, { 12452, 10, -4 }, { -24877, 10, -4 }, { 45812, 10, -4 }, { 28117, 10, -4 }, { 28845, 10, -4 }, { -38884, 10, -4 }, { 54688, 10, -4 }, { 36992, 10, -4 }, { 50278, 10, -4 }, { -42617, 10, -4 }, { -48185, 10, -4 }, { -55921, 10, -4 }, { -61489, 10, -4 }, { -65358, 10, -4 }, { 25847, 10, -4 }, { 631, 10, -3 }, { 13448, 10, -4 }, { -7398, 10, -4 }, { -10302, 10, -4 }, { -28249, 10, -4 }, { -19596, 10, -4 }, { 42162, 10, -4 }, { -22643, 10, -4 }, { 49366, 10, -4 }, { 17915, 10, -4 }, { 3585, 10, -3 }, { 65033, 10, -4 }, { 33576, 10, -4 }, { -35363, 10, -4 }, { -45302, 10, -4 }, { -58937, 10, -4 }, { -6884, 10, -3 } }, y { { -30454, 10, -4 }, { -11032, 10, -4 }, { 18163, 10, -4 }, { 17923, 10, -4 }, { 2601, 10, -3 }, { 34378, 10, -4 }, { 309, 10, -4 }, { 5362, 10, -4 }, { -11823, 10, -4 }, { -18277, 10, -4 }, { 6606, 10, -4 }, { -7689, 10, -4 }, { 1939, 10, -4 }, { -4278, 10, -4 }, { 22977, 10, -4 }, { 5716, 10, -4 }, { -4831, 10, -4 }, { -12527, 10, -4 }, { 35591, 10, -4 }, { 131, 10, -3 }, { -13683, 10, -4 }, { -21382, 10, -4 }, { -2196, 10, -3 }, { -9942, 10, -4 }, { 8462, 10, -4 }, { -14126, 10, -4 }, { 4278, 10, -4 }, { -7018, 10, -4 }, { 68, 10, -2 }, { -868, 10, -3 }, { -19461, 10, -4 }, { -24321, 10, -4 }, { -25128, 10, -4 }, { -12875, 10, -4 }, { -2066, 10, -4 }, { 25984, 10, -4 }, { 12537, 10, -4 }, { 1565, 10, -4 }, { -12228, 10, -4 }, { 43431, 10, -4 }, { -14134, 10, -4 }, { -27794, 10, -4 }, { -15571, 10, -4 }, { 17282, 10, -4 }, { -22919, 10, -4 }, { 9811, 10, -4 } }, z { { -14146, 10, -4 }, { -3738, 10, -4 }, { 4002, 10, -4 }, { -4255, 10, -4 }, { 1381, 10, -4 }, { -10604, 10, -4 }, { 10605, 10, -4 }, { 1061, 10, -3 }, { 19277, 10, -4 }, { 16702, 10, -4 }, { 3563, 10, -4 }, { 15312, 10, -4 }, { 4161, 10, -4 }, { 3949, 10, -4 }, { -3473, 10, -4 }, { -4547, 10, -4 }, { 8175, 10, -4 }, { -6362, 10, -4 }, { -7178, 10, -4 }, { -4323, 10, -4 }, { 2057, 10, -4 }, { -1248, 10, -3 }, { -827, 10, -3 }, { -11538, 10, -4 }, { 309, 10, -3 }, { -11338, 10, -4 }, { 3292, 10, -4 }, { -3921, 10, -4 }, { 21087, 10, -4 }, { 29775, 10, -4 }, { 17846, 10, -4 }, { 7546, 10, -4 }, { 24904, 10, -4 }, { 13904, 10, -4 }, { 24704, 10, -4 }, { 6637, 10, -4 }, { -1272, 10, -3 }, { 16208, 10, -4 }, { -10059, 10, -4 }, { -10369, 10, -4 }, { 533, 10, -3 }, { -20551, 10, -4 }, { -17356, 10, -4 }, { 8751, 10, -4 }, { -16953, 10, -4 }, { 9062, 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 "005AAEBA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 925983, 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 { 35693, 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 { "10366900 7 17167860838373293585", "10670039 82 16298382405719538351", "10693767 8 18338508651583462938", "10930396 42 18192124098606380474", "11578080 2 17097227240652462894", "117089 54 18127127696606745743", "11763715 3 17202784626274778448", "11796584 16 16845573140858608879", "11961588 58 16371017325161423510", "12107183 9 18127984001368191753", "12107698 1 18410571765128372845", "12166972 35 18202847638651427384", "12236239 1 18340764936449994929", "12403259 415 17240468231285415781", "13009979 54 18060144193462503153", "13149001 5 17967827080044104250", "13533116 47 18201718483096356657", "13540713 4 17678754550583164241", "1361 2 18412544310453253590", "14068700 675 18130510726132468376", "14347329 18 15574982924091426597", "14739800 52 11674876723208826039", "14863182 85 16415487034445132350", "15250474 111 17844514703632466239", "15475509 8 18265905652564367361", "17844677 252 18334574638482720837", "1813 80 18338516344343857612", "19784866 240 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17968649536216569314", "70251023 43 18411982429540039713", "9658208 31 16877944996605500747", "9709674 26 18189055472145747035" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54176, 10, -2 }, { 151, 10, -1 }, { 317, 10, -2 }, { 141, 10, -2 }, { 1964, 10, -2 }, { 244, 10, -2 }, { -27, 10, -2 }, { -885, 10, -2 }, { 492, 10, -2 }, { -534, 10, -2 }, { 127, 10, -2 }, { -35, 10, -2 }, { -71, 10, -2 }, { 45, 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 { 121301, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2882, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "38", "1 -0.19", "11 0.17", "12 0.14", "13 -0.14", "14 -0.14", "15 0.71", "16 -0.18", "17 -0.15", "18 -0.15", "19 0.44", "2 -0.19", "20 0.03", "21 -0.15", "22 -0.15", "23 0.19", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.19", "3 -0.42", "36 0.4", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.06", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.45", "6 -0.66", "7 -0.28", "8 0.65", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "7", "1 5 donor", "4 3 4 6 15 cation", "5 3 5 6 15 19 rings", "6 14 17 18 21 22 23 rings", "6 20 24 25 26 27 28 rings", "6 3 4 7 8 11 15 rings", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } }