PC-Compounds ::= { { id { id cid 46496349 }, 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, n, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 20, 20, 20, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27 }, aid2 { 22, 23, 11, 21, 7, 11, 28, 6, 21, 42, 26, 12, 13, 11, 14, 15, 16, 17, 21, 18, 19, 20, 16, 29, 17, 30, 18, 31, 19, 32, 33, 34, 35, 36, 37, 38, 39, 24, 26, 25, 27, 25, 40, 41, 43, 44, 45, 46 }, order { single, single, double, double, single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 5, right 26, rtop 43, rbottom 22, 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 { { -72057, 10, -4 }, { 34997, 10, -4 }, { -26271, 10, -4 }, { 33507, 10, -4 }, { -30633, 10, -4 }, { -44037, 10, -4 }, { 19601, 10, -4 }, { 548, 10, -2 }, { -7788, 10, -4 }, { 82539, 10, -4 }, { 40338, 10, -4 }, { 14665, 10, -4 }, { 10843, 10, -4 }, { 62855, 10, -4 }, { 60616, 10, -4 }, { 97, 10, -3 }, { -2851, 10, -4 }, { 76723, 10, -4 }, { 74485, 10, -4 }, { 9737, 10, -3 }, { -22065, 10, -4 }, { -65656, 10, -4 }, { -85375, 10, -4 }, { -74739, 10, -4 }, { -87545, 10, -4 }, { -50921, 10, -4 }, { -94371, 10, -4 }, { 3895, 10, -3 }, { 21377, 10, -4 }, { 1391, 10, -3 }, { 58537, 10, -4 }, { 54767, 10, -4 }, { -2679, 10, -4 }, { -93, 10, -2 }, { 82895, 10, -4 }, { 789, 10, -2 }, { 101641, 10, -4 }, { 100221, 10, -4 }, { 101838, 10, -4 }, { -72477, 10, -4 }, { -97143, 10, -4 }, { -27345, 10, -4 }, { -46159, 10, -4 }, { -104861, 10, -4 }, { -92722, 10, -4 }, { -92623, 10, -4 } }, y { { 1599, 10, -3 }, { 17483, 10, -4 }, { -26895, 10, -4 }, { -5215, 10, -4 }, { -4606, 10, -4 }, { -6478, 10, -4 }, { -7772, 10, -4 }, { 6266, 10, -4 }, { -12795, 10, -4 }, { 5255, 10, -4 }, { 6794, 10, -4 }, { -20518, 10, -4 }, { 2462, 10, -4 }, { 15127, 10, -4 }, { -3102, 10, -4 }, { -23029, 10, -4 }, { -5, 10, -3 }, { 14622, 10, -4 }, { -3607, 10, -4 }, { 4719, 10, -4 }, { -15425, 10, -4 }, { 4235, 10, -4 }, { 13353, 10, -4 }, { -588, 10, -3 }, { 42, 10, -4 }, { 4265, 10, -4 }, { 24757, 10, -4 }, { -13494, 10, -4 }, { -28579, 10, -4 }, { 12551, 10, -4 }, { 22467, 10, -4 }, { -9938, 10, -4 }, { -33016, 10, -4 }, { 811, 10, -3 }, { 21558, 10, -4 }, { -10901, 10, -4 }, { -2114, 10, -4 }, { 1282, 10, -4 }, { 14625, 10, -4 }, { -16241, 10, -4 }, { -4813, 10, -4 }, { 4698, 10, -4 }, { 14043, 10, -4 }, { 21709, 10, -4 }, { 29061, 10, -4 }, { 3256, 10, -3 } }, z { { -3239, 10, -4 }, { 5101, 10, -4 }, { 5105, 10, -4 }, { -664, 10, -4 }, { 625, 10, -4 }, { 1112, 10, -4 }, { 202, 10, -4 }, { 279, 10, -4 }, { 188, 10, -3 }, { -2503, 10, -4 }, { 172, 10, -3 }, { -2584, 10, -4 }, { 3824, 10, -4 }, { 7434, 10, -4 }, { -8264, 10, -4 }, { -1745, 10, -4 }, { 4663, 10, -4 }, { 6042, 10, -4 }, { -9656, 10, -4 }, { -3987, 10, -4 }, { 2748, 10, -4 }, { -899, 10, -4 }, { -2619, 10, -4 }, { 1208, 10, -4 }, { 89, 10, -4 }, { -1008, 10, -4 }, { -4862, 10, -4 }, { -2917, 10, -4 }, { -5433, 10, -4 }, { 619, 10, -3 }, { 14187, 10, -4 }, { -14343, 10, -4 }, { -3999, 10, -4 }, { 7795, 10, -4 }, { 11691, 10, -4 }, { -16396, 10, -4 }, { 342, 10, -3 }, { -13988, 10, -4 }, { -2614, 10, -4 }, { 3291, 10, -4 }, { 1134, 10, -4 }, { -174, 10, -3 }, { -3015, 10, -4 }, { -4189, 10, -4 }, { -14788, 10, -4 }, { 261, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C57A5D00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 689185, 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 { 45678, 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 17967249793600729019", "10165383 225 18408039607224464191", "106641 1 12251903702847197598", "10904742 90 18272650147532124631", "11135609 127 18058727052773092136", "11135609 99 9222933890810537481", "11409948 35 18339644422670187726", "11409948 41 16127825054692654638", "12838862 33 18341036476154675649", "13248334 5 18050004394664471835", "13530399 1 17677060156991851244", "13685833 64 8790887384643898751", "14117953 113 18411423916762972252", "14150022 121 13768195074598811767", "14251764 46 18410575093253020002", "14251920 17 18335417938980916477", "14344974 52 17989200491166717005", "14428016 86 18413673500098887971", "14918687 75 13190633775559069673", "15183329 4 18273217491257824858", "15247644 1 14117802414537480548", "15289351 153 18271804571455395952", "15350500 55 18041553647366608293", "15461852 350 18201438133955160455", "155225 1 18335138666673406549", "15690457 1 11240000049112744452", "1577012 14 18409439289753570667", "16087824 20 18409167684100230812", "1754911 235 18131066026949803573", "1818759 1 9871746910220085189", "18335252 114 17847059982581835248", "19611394 137 17824557477103988299", "20505436 4 18409721864031438763", "20721686 124 17988928843192277838", "21033648 29 18268417105374888840", "21102433 48 12679189276701118772", "21150785 3 15841555171311552163", "21585482 111 18263361383708317949", "21792934 111 18131625700492057288", "23524908 199 17846222107967356246", "246663 6 9583519823612148586", "24771293 8 18187082833260442533", "249057 3 18341614849451525828", "306946 40 17418081158120149248", "3092352 35 17313385647031029506", "3178227 256 12757151285895157954", "335352 9 18341614845446579108", "3633792 109 18131637772690220362", "3711267 37 18336558161369658821", "395649 100 18336261358403774647", "4073 2 18260270729663398515", "437795 150 14979092801262992973", "437795 83 18059858308377630753", "54039377 194 9871746897403560449", "57359948 33 18335712637770905604", "5758199 1 18040715857828703947", "57828716 8 13901911073699687948", "5937810 71 17988368049634061977", "59682541 35 11314029088863250604", "636775 72 18334012758314169221", "636775 8 15697708304157135541", "9663363 56 9151175329644015995", "9962374 69 8862648084888340795" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5231, 10, -1 }, { 3431, 10, -2 }, { 212, 10, -2 }, { 76, 10, -2 }, { 1984, 10, -2 }, { 42, 10, -2 }, { -3, 10, -2 }, { -2202, 10, -2 }, { -517, 10, -2 }, { 224, 10, -2 }, { 8, 10, -2 }, { -62, 10, -2 }, { -5, 10, -2 }, { 164, 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 { 112994, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2865, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 14, 9, 7, 12, 1, 15, 6, 13, 10, 16, 11, 4, 8, 3, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.28", "10 -0.14", "11 0.54", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.14", "21 0.54", "22 0.05", "23 -0.04", "24 -0.15", "25 -0.15", "26 0.47", "27 0.18", "28 0.37", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.37", "43 0.06", "5 -0.37", "6 -0.51", "7 0.12", "8 0.09", "9 0.09" } }, { 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 { 7, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "5 1 22 23 24 25 rings", "6 7 9 12 13 16 17 rings", "6 8 10 14 15 18 19 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 38 } } }