PC-Compounds ::= { { id { id cid 26737396 }, 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, 47, 48, 49, 50 }, element { s, 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, c, h, h, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 29, 29, 29 }, aid2 { 23, 29, 18, 25, 15, 22, 10, 15, 34, 9, 22, 35, 23, 28, 11, 12, 15, 13, 14, 16, 17, 13, 30, 14, 31, 32, 33, 20, 36, 21, 37, 20, 21, 22, 23, 24, 38, 39, 26, 40, 27, 41, 42, 28, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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, 47, 48, 49, 50 }, conformers { { x { { -65799, 10, -4 }, { 86493, 10, -4 }, { 2494, 10, -3 }, { -43222, 10, -4 }, { 30866, 10, -4 }, { -32819, 10, -4 }, { -79616, 10, -4 }, { 7714, 10, -4 }, { -19307, 10, -4 }, { 45019, 10, -4 }, { -176, 10, -3 }, { 3676, 10, -4 }, { -15271, 10, -4 }, { -9835, 10, -4 }, { 218, 10, -2 }, { 51603, 10, -4 }, { 52373, 10, -4 }, { 72893, 10, -4 }, { -56947, 10, -4 }, { 65539, 10, -4 }, { 6631, 10, -3 }, { -43662, 10, -4 }, { -67486, 10, -4 }, { -5899, 10, -3 }, { 9349, 10, -3 }, { -71335, 10, -4 }, { 106817, 10, -4 }, { -81228, 10, -4 }, { -82257, 10, -4 }, { 1184, 10, -4 }, { 10615, 10, -4 }, { -21984, 10, -4 }, { -12855, 10, -4 }, { 27162, 10, -4 }, { -34944, 10, -4 }, { 46618, 10, -4 }, { 47365, 10, -4 }, { 70626, 10, -4 }, { 71645, 10, -4 }, { -51097, 10, -4 }, { 87995, 10, -4 }, { 95114, 10, -4 }, { -73159, 10, -4 }, { 112753, 10, -4 }, { 10536, 10, -3 }, { 112511, 10, -4 }, { -91034, 10, -4 }, { -82543, 10, -4 }, { -84372, 10, -4 }, { -89974, 10, -4 } }, y { { -1867, 10, -3 }, { 369, 10, -4 }, { -205, 10, -2 }, { -11363, 10, -4 }, { 1857, 10, -4 }, { 5039, 10, -4 }, { 3771, 10, -4 }, { -5154, 10, -4 }, { 1635, 10, -4 }, { 1483, 10, -4 }, { -1282, 10, -3 }, { 5908, 10, -4 }, { -9427, 10, -4 }, { 9302, 10, -4 }, { -87, 10, -2 }, { -1058, 10, -3 }, { 13171, 10, -4 }, { 736, 10, -4 }, { 4814, 10, -4 }, { -10954, 10, -4 }, { 12798, 10, -4 }, { -141, 10, -3 }, { -1773, 10, -4 }, { 17935, 10, -4 }, { 9864, 10, -4 }, { 23981, 10, -4 }, { 3976, 10, -4 }, { 16537, 10, -4 }, { -21824, 10, -4 }, { -21446, 10, -4 }, { 11945, 10, -4 }, { -1584, 10, -3 }, { 17898, 10, -4 }, { 11225, 10, -4 }, { 13225, 10, -4 }, { -20031, 10, -4 }, { 22647, 10, -4 }, { -20374, 10, -4 }, { 22167, 10, -4 }, { 23564, 10, -4 }, { 12283, 10, -4 }, { 19001, 10, -4 }, { 34194, 10, -4 }, { 1345, 10, -4 }, { -5249, 10, -4 }, { 11047, 10, -4 }, { 2079, 10, -3 }, { -32048, 10, -4 }, { -14989, 10, -4 }, { -20876, 10, -4 } }, z { { -8859, 10, -4 }, { 2003, 10, -4 }, { 4254, 10, -4 }, { 12452, 10, -4 }, { 29, 10, -3 }, { -801, 10, -4 }, { -5431, 10, -4 }, { 1268, 10, -4 }, { -117, 10, -4 }, { 726, 10, -4 }, { 8054, 10, -4 }, { -6209, 10, -4 }, { 7362, 10, -4 }, { -6902, 10, -4 }, { 2, 10, -1 }, { 3118, 10, -4 }, { -1239, 10, -4 }, { 1585, 10, -4 }, { 2908, 10, -4 }, { 3548, 10, -4 }, { -808, 10, -4 }, { 5301, 10, -4 }, { -322, 10, -3 }, { 7033, 10, -4 }, { -6027, 10, -4 }, { 4934, 10, -4 }, { -10138, 10, -4 }, { -1285, 10, -4 }, { -15799, 10, -4 }, { 1398, 10, -3 }, { -11982, 10, -4 }, { 12893, 10, -4 }, { -12833, 10, -4 }, { -1039, 10, -4 }, { -6468, 10, -4 }, { 473, 10, -3 }, { -3055, 10, -4 }, { 5413, 10, -4 }, { -2111, 10, -4 }, { 11944, 10, -4 }, { -15211, 10, -4 }, { -204, 10, -4 }, { 8077, 10, -4 }, { -1321, 10, -4 }, { -15857, 10, -4 }, { -16237, 10, -4 }, { -3152, 10, -4 }, { -1967, 10, -3 }, { -24069, 10, -4 }, { -8109, 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 "0197FAF400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 10234, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50747, 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 17312823766608697976", "10054150 59 16904665543239670775", "10299344 5 18412260636157427095", "10670039 82 15123514670618321395", "11135926 11 17167859747541459803", "11315181 36 18342176657782306297", "12082328 90 18273210894552152567", "12089408 11 18409165507252671642", "12522641 33 18413109438161011142", "12664476 115 18260827112632786524", "13553643 46 16443063915804812020", "13685833 64 10303810981963739634", "14118638 360 15482399650969919534", "14251764 18 18334856121305138874", "14251764 46 18040716970114158152", "14428016 248 17967540077713937868", "15247644 1 15123793973017008884", "15419008 47 15430029967989329679", "15461852 350 18202283628010064295", "15510794 2 17847066571388773886", "1577012 14 18335697213942328419", "15849732 13 16271922718379236648", "16989713 51 17346021390855227831", "1754911 235 18413107260406129524", "17686467 74 18409725201673935593", "18335252 98 17132120164402467935", "18681886 176 18272642485742608315", "20105231 36 14692569948824189599", "21150785 3 15267340717011094329", "21267235 1 11167936966211990419", "21362267 313 18338231545784913040", "21792961 116 15626227901007866366", "22224240 67 18113617880569407266", "232437 2 18343302570415853582", "24771293 8 18261396628393438693", "249057 3 16200425897226040456", "335352 9 18261111902848807460", "335507 130 18201157741320602119", "395649 100 18261672675333833803", "4073 2 18113344123733759219", "4325135 7 18412824698512659462", "4339292 15 16988549261517781679", "4625314 4 18343022220615125030", "5758199 1 18186802461088136827", "6009941 240 16877949355717640307", "636775 8 16845569855804733039", "6691757 9 17095249133587962555", "67123 10 18342738529065835908", "9663363 56 15863789492261409797", "99344 41 18412262826517466710" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5681, 10, -1 }, { 3432, 10, -2 }, { 193, 10, -2 }, { 96, 10, -2 }, { 3419, 10, -2 }, { 4, 10, -2 }, { 1, 10, -1 }, { -667, 10, -2 }, { 846, 10, -2 }, { -397, 10, -2 }, { 9, 10, -2 }, { -72, 10, -2 }, { 26, 10, -2 }, { -226, 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 { 1205283, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3188, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 5, 10, 8, 3, 7, 6, 9, 18, 16, 12, 11, 2, 4, 14, 17, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.33", "10 0.12", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.54", "16 -0.15", "17 -0.15", "18 0.08", "19 0.09", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.54", "23 0.41", "24 -0.15", "25 0.28", "26 -0.15", "28 0.16", "29 0.23", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "43 0.15", "47 0.15", "5 -0.55", "6 -0.55", "7 -0.62", "8 0.09", "9 0.12" } }, { 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 { 9, 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 { "10", "1 2 acceptor", "1 29 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "6 10 16 17 18 20 21 rings", "6 7 19 23 24 26 28 rings", "6 8 9 11 12 13 14 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } } }