PC-Compounds ::= { { id { id cid 6860057 }, 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 }, element { f, o, n, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29 }, aid2 { 23, 18, 21, 8, 9, 11, 5, 17, 28, 29, 7, 28, 29, 10, 13, 12, 14, 12, 17, 15, 16, 30, 31, 32, 33, 34, 35, 36, 19, 37, 20, 38, 39, 19, 20, 40, 41, 22, 42, 43, 23, 24, 25, 26, 44, 27, 45, 27, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, double, single, single, single, double, double, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 5, right 17, rtop 10, rbottom 39, parity same, 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, 47, 48, 49 }, conformers { { x { { -58939, 10, -4 }, { -40437, 10, -4 }, { 14386, 10, -4 }, { 59923, 10, -4 }, { 71709, 10, -4 }, { 85685, 10, -4 }, { 92747, 10, -4 }, { 23736, 10, -4 }, { 21001, 10, -4 }, { 36256, 10, -4 }, { 686, 10, -4 }, { 34525, 10, -4 }, { 1982, 10, -3 }, { 13842, 10, -4 }, { -5478, 10, -4 }, { -6968, 10, -4 }, { 48597, 10, -4 }, { -26862, 10, -4 }, { -19297, 10, -4 }, { -20787, 10, -4 }, { -47567, 10, -4 }, { -62044, 10, -4 }, { -67058, 10, -4 }, { -70574, 10, -4 }, { -80603, 10, -4 }, { -84117, 10, -4 }, { -89131, 10, -4 }, { 72924, 10, -4 }, { 84024, 10, -4 }, { 42255, 10, -4 }, { 28162, 10, -4 }, { 12073, 10, -4 }, { 15952, 10, -4 }, { 20892, 10, -4 }, { 8105, 10, -4 }, { 7013, 10, -4 }, { 356, 10, -4 }, { -2292, 10, -4 }, { 4784, 10, -3 }, { -2406, 10, -3 }, { -26077, 10, -4 }, { -46498, 10, -4 }, { -43934, 10, -4 }, { -66792, 10, -4 }, { -84503, 10, -4 }, { -90758, 10, -4 }, { -99675, 10, -4 }, { 65006, 10, -4 }, { 86221, 10, -4 } }, y { { 25413, 10, -4 }, { -2095, 10, -4 }, { -8401, 10, -4 }, { -2701, 10, -4 }, { 4373, 10, -4 }, { 20699, 10, -4 }, { 9059, 10, -4 }, { 1726, 10, -4 }, { -20373, 10, -4 }, { -384, 10, -3 }, { -6822, 10, -4 }, { -17821, 10, -4 }, { 15886, 10, -4 }, { -33276, 10, -4 }, { -741, 10, -3 }, { -4645, 10, -4 }, { 3483, 10, -4 }, { -3653, 10, -4 }, { -5821, 10, -4 }, { -3055, 10, -4 }, { 9, 10, -3 }, { 1984, 10, -4 }, { 14753, 10, -4 }, { -9049, 10, -4 }, { 16487, 10, -4 }, { -7312, 10, -4 }, { 5455, 10, -4 }, { 17582, 10, -4 }, { -715, 10, -4 }, { -25271, 10, -4 }, { 22795, 10, -4 }, { 1883, 10, -3 }, { 17485, 10, -4 }, { -41541, 10, -4 }, { -35356, 10, -4 }, { -33306, 10, -4 }, { -91, 10, -2 }, { -4175, 10, -4 }, { 14317, 10, -4 }, { -6287, 10, -4 }, { -1441, 10, -4 }, { -8521, 10, -4 }, { 9088, 10, -4 }, { -19054, 10, -4 }, { 26429, 10, -4 }, { -15902, 10, -4 }, { 6807, 10, -4 }, { 24738, 10, -4 }, { -11143, 10, -4 } }, z { { -1879, 10, -4 }, { 4932, 10, -4 }, { 797, 10, -4 }, { -1644, 10, -4 }, { -1254, 10, -4 }, { 473, 10, -4 }, { -1816, 10, -4 }, { 1384, 10, -4 }, { -997, 10, -4 }, { -31, 10, -4 }, { 1832, 10, -4 }, { -1535, 10, -4 }, { 3249, 10, -4 }, { -2053, 10, -4 }, { 14329, 10, -4 }, { -9625, 10, -4 }, { 43, 10, -4 }, { 3908, 10, -4 }, { 15371, 10, -4 }, { -8585, 10, -4 }, { -7179, 10, -4 }, { -413, 10, -3 }, { -1601, 10, -4 }, { -3806, 10, -4 }, { 1251, 10, -4 }, { -953, 10, -4 }, { 1576, 10, -4 }, { 768, 10, -4 }, { -2826, 10, -4 }, { -2873, 10, -4 }, { 1802, 10, -4 }, { -3911, 10, -4 }, { 1337, 10, -3 }, { -3449, 10, -4 }, { 7036, 10, -4 }, { -10609, 10, -4 }, { 23348, 10, -4 }, { -19433, 10, -4 }, { 1682, 10, -4 }, { 25123, 10, -4 }, { -17908, 10, -4 }, { -13913, 10, -4 }, { -12319, 10, -4 }, { -5732, 10, -4 }, { 3222, 10, -4 }, { -694, 10, -4 }, { 3799, 10, -4 }, { 2406, 10, -4 }, { -4619, 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 "0068AD1900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 939216, 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 { 48175, 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 18040714766310742802", "10050765 1 18122907516878736244", "10076449 9 12679465287328888962", "10165383 225 18409446999219412422", "10595046 47 18341329982146892771", "106641 1 15430037664544439965", "10904742 90 18343582949548572358", "11315181 36 18413389818669400113", "12643181 29 13470682668371643429", "12664476 115 18335696140538380677", "13540713 5 16054652503454849067", "14118638 360 15769787814289736398", "14251764 18 17894909624705125913", "14251764 46 18410293622571283143", "14849402 71 18408322207087688637", "14933364 13 18412825760260910477", "15183329 4 17988923332832657785", "15198563 99 15123517960747854649", "15247644 1 12103846765375788909", "15461852 350 18131350847278639919", "15690457 1 8070026662142102268", "15840311 113 18114184160093252084", "15849732 13 17775003500740048588", "1754911 235 18131068242414326589", "17686467 74 18187645843285525945", "18335252 98 18410579483775596843", "2026 5 12318918894244475828", "20505436 4 18343012298819535902", "21033648 29 18264757918046345656", "21150785 3 17561366183944615020", "21267235 1 9007061262370079434", "21792934 111 18342168974439521312", "22224240 67 17967249810464366226", "23569943 247 12822752492353396941", "246663 6 12031791370286242606", "24771293 8 17967534550006424157", "249057 3 16128370510774844424", "335352 9 18412829118835736892", "335507 130 18340488963279197279", "3633792 109 18272094877264642530", "395649 100 18261390118088778459", "4073 2 18333454236108059403", "5265222 85 18272651243181678591", "5758199 1 18113616781131690891", "59682541 35 17676491653101733369", "6081469 158 16988846069037238232", "636775 72 18187365407316978557", "6691757 9 15864075390658563225", "67123 10 18411418427625507743" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55876, 10, -2 }, { 2997, 10, -2 }, { 212, 10, -2 }, { 88, 10, -2 }, { 37, 10, -1 }, { 49, 10, -2 }, { -18, 10, -2 }, { -1696, 10, -2 }, { 281, 10, -2 }, { 113, 10, -2 }, { 7, 10, -2 }, { -48, 10, -2 }, { 13, 10, -2 }, { 13, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1226008, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3076, 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 "2012.02.08" }, value ivec { 1, 24, 10, 56, 47, 30, 69, 36, 15, 44, 38, 26, 57, 50, 41, 51, 53, 45, 27, 62, 22, 12, 21, 66, 16, 49, 61, 40, 55, 67, 63, 31, 46, 4, 64, 42, 11, 65, 32, 74, 60, 28, 73, 68, 13, 48, 8, 71, 70, 34, 35, 39, 2, 5, 20, 43, 14, 3, 7, 29, 72, 17, 59, 75, 18, 19, 33, 52, 25, 54, 6, 9, 37, 23, 58 } } } } }, 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 -0.19", "10 -0.09", "11 -0.02", "12 -0.15", "13 0.18", "14 0.18", "15 -0.15", "16 -0.15", "17 0.48", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.42", "22 -0.14", "23 0.19", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.04", "29 0.04", "3 0.33", "30 0.15", "37 0.15", "38 0.15", "39 0.06", "4 -0.65", "40 0.15", "41 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.51", "6 -0.34", "7 -0.34", "8 -0.33", "9 -0.33" } }, { 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 { 6, 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 2 acceptor", "1 3 cation", "1 4 acceptor", "3 5 6 28 cation", "3 5 7 29 cation", "5 3 8 9 10 12 rings", "5 5 6 7 28 29 rings", "6 11 15 16 18 19 20 rings", "6 22 23 24 25 26 27 rings" } } }, count { heavy-atom 29, 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 1 } } }