PC-Compounds ::= { { id { id cid 12508533 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 14 }, aid2 { 15, 32, 15, 6, 13, 5, 9, 10, 16, 6, 17, 18, 11, 8, 14, 15, 19, 12, 13, 20, 21, 22, 23, 24, 25, 12, 26, 27, 28, 29, 30, 31 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 14, bottom 15, below 19, 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 }, conformers { { x { { -44336, 10, -4 }, { -24047, 10, -4 }, { 11136, 10, -4 }, { 38673, 10, -4 }, { 31139, 10, -4 }, { 16151, 10, -4 }, { -25444, 10, -4 }, { -1074, 10, -3 }, { 35439, 10, -4 }, { 3517, 10, -3 }, { 8742, 10, -4 }, { -5037, 10, -4 }, { -2293, 10, -4 }, { -33644, 10, -4 }, { -3091, 10, -3 }, { 4943, 10, -3 }, { 33707, 10, -4 }, { 34656, 10, -4 }, { -27678, 10, -4 }, { 25096, 10, -4 }, { 37177, 10, -4 }, { 41918, 10, -4 }, { 41745, 10, -4 }, { 24898, 10, -4 }, { 36613, 10, -4 }, { 13269, 10, -4 }, { -11166, 10, -4 }, { -6105, 10, -4 }, { -29852, 10, -4 }, { -33186, 10, -4 }, { -44197, 10, -4 }, { -47618, 10, -4 } }, y { { -9962, 10, -4 }, { -19093, 10, -4 }, { 11293, 10, -4 }, { -4359, 10, -4 }, { 8391, 10, -4 }, { 7405, 10, -4 }, { 509, 10, -3 }, { 5813, 10, -4 }, { -8379, 10, -4 }, { -15866, 10, -4 }, { 2701, 10, -4 }, { 1915, 10, -4 }, { 10388, 10, -4 }, { 13887, 10, -4 }, { -9223, 10, -4 }, { -2354, 10, -4 }, { 11029, 10, -4 }, { 16797, 10, -4 }, { 846, 10, -3 }, { -1176, 10, -3 }, { -27, 10, -4 }, { -16639, 10, -4 }, { -24417, 10, -4 }, { -19413, 10, -4 }, { -12976, 10, -4 }, { -244, 10, -4 }, { -1731, 10, -4 }, { 1358, 10, -3 }, { 24166, 10, -4 }, { 10081, 10, -4 }, { 14247, 10, -4 }, { -19185, 10, -4 } }, z { { 4141, 10, -4 }, { -167, 10, -4 }, { 9573, 10, -4 }, { 512, 10, -4 }, { -376, 10, -3 }, { -2281, 10, -4 }, { 2977, 10, -4 }, { 859, 10, -4 }, { 14924, 10, -4 }, { -8956, 10, -4 }, { -12898, 10, -4 }, { -11209, 10, -4 }, { 10845, 10, -4 }, { -6705, 10, -4 }, { 2145, 10, -4 }, { -262, 10, -4 }, { -14102, 10, -4 }, { 2371, 10, -4 }, { 13193, 10, -4 }, { 16114, 10, -4 }, { 21789, 10, -4 }, { 18068, 10, -4 }, { -7007, 10, -4 }, { -767, 10, -3 }, { -19419, 10, -4 }, { -22298, 10, -4 }, { -19406, 10, -4 }, { 20496, 10, -4 }, { -6737, 10, -4 }, { -16971, 10, -4 }, { -3795, 10, -4 }, { 3511, 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 "00BEDD7500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 319588, 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 { 3558, 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 { "10465860 250 18272647935175359617", "10498660 4 8286201626110010355", "11031198 65 12613021821184558025", "11132069 177 12535348978171480243", "11543360 7 17968388934606986676", "11769659 78 18260543437608816658", "11796584 16 18335138709111506523", "12251169 10 17275102864080663740", "124424 183 18130501964045957893", "12500047 106 18336256856422635573", "12644460 14 17773879877498338408", "12670546 177 14129355034185373746", "12932764 1 17749107764328202044", "13296908 3 18202285779714644508", "13581323 91 18412547630182846469", "13675066 3 18060412487289667668", "13705890 14 18260550034926665524", "13760787 19 18335145293026930236", "14123260 362 10663824130002259051", "14252887 29 18131072619603146882", "14289901 80 18261674890871963048", "14350558 41 18410019844471437686", "14993402 34 16298385785895527945", "15239191 94 18259702306829189930", "15309172 13 16128658535112458268", "15653759 3 18272369797614987153", "16945 1 16630530647776083860", "177051 138 18413112757758565798", "17834074 16 18409730646885280279", "18186145 218 17968095300504053228", "19026448 4 18408037416221814356", "19026448 5 18113623382433231676", "19422 9 17749108889409011045", "200 152 17603866685388858904", "20281407 28 18343586239445593152", "20645477 70 18335984246015824198", "20671657 53 17313383456576323477", "21501925 9 18060419122782011892", "22485316 2 18113333090162650460", "22854114 59 14692573216814227086", "23114952 82 12108881368709257499", "23402539 116 16009022857423184164", "23559900 14 18271244911705359910", "26918003 58 18271238327420248778", "474 4 13110957652108359114", "4990 188 15285357340329291051", "568465 68 16916514773222386707", "58051976 100 18040716939912237253", "76465 3 18129934702209271639", "81228 2 17272874016462140864" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29197, 10, -2 }, { 77, 10, -1 }, { 154, 10, -2 }, { 121, 10, -2 }, { 41, 10, -2 }, { 46, 10, -2 }, { 7, 10, -2 }, { 278, 10, -2 }, { 5, 10, -1 }, { 49, 10, -2 }, { 0, 10, 0 }, { -69, 10, -2 }, { -2, 10, -2 }, { 29, 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 { 593919, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1689, 10, -1 } } } } }, 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 "2012.02.08" }, value ivec { 1, 28, 7, 29, 20, 24, 11, 15, 22, 3, 21, 23, 25, 2, 27, 16, 6, 18, 9, 12, 14, 10, 4, 26, 5, 8, 19, 13, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.65", "11 -0.15", "12 -0.15", "13 0.16", "15 0.66", "2 -0.57", "26 0.15", "27 0.15", "28 0.15", "3 -0.62", "32 0.5", "5 0.14", "6 0.17", "7 0.2", "8 -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 { 4, 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 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 1 2 15 anion", "3 4 9 10 hydrophobe", "6 3 6 8 11 12 13 rings" } } }, count { heavy-atom 15, 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 } } }