PC-Compounds ::= { { id { id cid 5311346 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18 }, aid2 { 6, 11, 8, 12, 16, 37, 5, 7, 10, 6, 8, 19, 9, 20, 11, 21, 22, 23, 24, 12, 14, 13, 25, 26, 27, 28, 15, 17, 29, 30, 16, 31, 18, 32, 18, 33, 34, 35, 36 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 8, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 9, below 20, parity clockwise, 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 }, conformers { { x { { 976, 10, -4 }, { -6026, 10, -4 }, { -49354, 10, -4 }, { 23289, 10, -4 }, { 994, 10, -3 }, { -678, 10, -4 }, { 24926, 10, -4 }, { 6634, 10, -4 }, { -14489, 10, -4 }, { 34168, 10, -4 }, { 13708, 10, -4 }, { -16299, 10, -4 }, { 47629, 10, -4 }, { -25755, 10, -4 }, { -29081, 10, -4 }, { -38517, 10, -4 }, { 59101, 10, -4 }, { -40172, 10, -4 }, { 9056, 10, -4 }, { 379, 10, -4 }, { 3415, 10, -3 }, { 24951, 10, -4 }, { 657, 10, -3 }, { 13913, 10, -4 }, { 34044, 10, -4 }, { 33198, 10, -4 }, { 14525, 10, -4 }, { 1419, 10, -3 }, { 47816, 10, -4 }, { 49822, 10, -4 }, { -24551, 10, -4 }, { -30469, 10, -4 }, { 59446, 10, -4 }, { 58072, 10, -4 }, { 68661, 10, -4 }, { -50078, 10, -4 }, { -4638, 10, -3 } }, y { { -19508, 10, -4 }, { 21566, 10, -4 }, { -12622, 10, -4 }, { -2344, 10, -4 }, { 2912, 10, -4 }, { -6841, 10, -4 }, { -15799, 10, -4 }, { 16696, 10, -4 }, { -1292, 10, -4 }, { 6315, 10, -4 }, { -25092, 10, -4 }, { 12491, 10, -4 }, { 801, 10, -4 }, { -9645, 10, -4 }, { 1772, 10, -3 }, { -4385, 10, -4 }, { 9745, 10, -4 }, { 9283, 10, -4 }, { 343, 10, -3 }, { -8185, 10, -4 }, { -20681, 10, -4 }, { -15224, 10, -4 }, { 1663, 10, -3 }, { 24216, 10, -4 }, { 7453, 10, -4 }, { 16315, 10, -4 }, { -34727, 10, -4 }, { -27043, 10, -4 }, { -164, 10, -4 }, { -9031, 10, -4 }, { -2032, 10, -3 }, { 28386, 10, -4 }, { 10568, 10, -4 }, { 19811, 10, -4 }, { 5636, 10, -4 }, { 13433, 10, -4 }, { -21746, 10, -4 } }, z { { -236, 10, -3 }, { -212, 10, -4 }, { -231, 10, -4 }, { 2205, 10, -4 }, { -1327, 10, -4 }, { 4068, 10, -4 }, { -363, 10, -3 }, { 448, 10, -3 }, { 1677, 10, -4 }, { -2367, 10, -4 }, { 909, 10, -4 }, { -133, 10, -4 }, { 2262, 10, -4 }, { 1784, 10, -4 }, { -2296, 10, -4 }, { -278, 10, -4 }, { -2182, 10, -4 }, { -2369, 10, -4 }, { -12291, 10, -4 }, { 14937, 10, -4 }, { -404, 10, -4 }, { -14593, 10, -4 }, { 15455, 10, -4 }, { 1326, 10, -4 }, { -13283, 10, -4 }, { 1976, 10, -4 }, { -4226, 10, -4 }, { 11692, 10, -4 }, { 13184, 10, -4 }, { -198, 10, -3 }, { 3485, 10, -4 }, { -3864, 10, -4 }, { -13093, 10, -4 }, { 1996, 10, -4 }, { 1218, 10, -4 }, { -4005, 10, -4 }, { 1356, 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 "00510B7200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 440812, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4065, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10411042 1 17545884193049434274", "10608611 8 18265049133180448485", "10967382 1 18411136961117477251", "11132069 177 18408603630265731160", "11578080 2 17024856061876854702", "11806522 49 18410855481993466439", "12236239 1 17821725044692824616", "12403259 415 18272644680065143448", "12839892 36 18265595633715477946", "13140716 1 18123195872604078003", "13214271 11 18410853265705841871", "13380535 76 18335423456684199338", "13862211 1 18411412951315715706", "14787075 74 18341330088851051576", "14790565 3 18339650035142618224", "15196674 1 18410856512469151766", "15536298 74 18270120102472504966", "16945 1 18335434464669249283", "19591789 44 18267584804383000594", "200 152 18131349713117097185", "20510252 161 18271246023484958217", "20645477 70 18200592467220284839", "21267235 1 18410864290681331051", "21501502 16 18195245520857406659", "221490 88 18266748982352165846", "2334 1 17690562313686929803", "23366157 5 17898297100209563058", "23402539 116 18412820313646306526", "23402655 69 18341888537889931877", "23557571 272 18272941517859803116", "23559900 14 17980190890698853066", "2748010 2 18339360739050923943", "2871803 45 18409728430697914871", "296302 2 18409450254319183041", "3312278 4 18341050722856504561", "34934 24 18338511946286615029", "474229 33 18410855482125393646", "5104073 3 18337674100803347739", "57003041 33 18335698355733436694", "58051976 378 18411700959095829036", "7364860 26 18197215837458322630", "9709674 26 18336835203480735810" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34784, 10, -2 }, { 955, 10, -2 }, { 222, 10, -2 }, { 65, 10, -2 }, { 591, 10, -2 }, { 47, 10, -2 }, { -1, 10, -2 }, { -151, 10, -2 }, { 68, 10, -2 }, { -15, 10, -2 }, { 4, 10, -2 }, { 6, 10, -2 }, { -1, 10, -2 }, { 13, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 739632, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 194, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.56", "10 0.27", "11 0.28", "12 0.08", "14 -0.15", "15 -0.15", "16 0.08", "18 -0.15", "2 -0.36", "3 -0.53", "31 0.15", "32 0.15", "36 0.15", "37 0.45", "4 -0.81", "5 0.27", "6 0.42", "7 0.27", "8 0.28", "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 { 32, 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 { "8", "1 1 acceptor", "1 17 hydrophobe", "1 2 acceptor", "1 3 donor", "1 4 cation", "6 1 4 5 6 7 11 rings", "6 2 5 6 8 9 12 rings", "6 9 12 14 15 16 18 rings" } } }, count { heavy-atom 18, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }