PC-Compounds ::= { { id { id cid 22630682 }, 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, 51, 52, 53, 54, 55, 56, 57, 58 }, element { s, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26 }, aid2 { 2, 3, 4, 11, 58, 6, 7, 8, 9, 11, 10, 12, 14, 27, 28, 15, 29, 30, 16, 31, 32, 13, 13, 17, 18, 19, 20, 33, 21, 22, 34, 23, 24, 35, 25, 36, 26, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 26, 56, 57 }, order { single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -28583, 10, -4 }, { -29133, 10, -4 }, { -32268, 10, -4 }, { -35483, 10, -4 }, { 4964, 10, -4 }, { -8348, 10, -4 }, { 15145, 10, -4 }, { 8349, 10, -4 }, { -19126, 10, -4 }, { 29365, 10, -4 }, { -1153, 10, -3 }, { 12125, 10, -4 }, { -1411, 10, -4 }, { 9289, 10, -4 }, { -28147, 10, -4 }, { 35838, 10, -4 }, { 22242, 10, -4 }, { -4431, 10, -4 }, { 1333, 10, -3 }, { -3909, 10, -4 }, { -39136, 10, -4 }, { -20127, 10, -4 }, { 50086, 10, -4 }, { 36089, 10, -4 }, { 19061, 10, -4 }, { 5749, 10, -4 }, { 1811, 10, -4 }, { 17875, 10, -4 }, { -15483, 10, -4 }, { -24962, 10, -4 }, { 30336, 10, -4 }, { 35537, 10, -4 }, { 16959, 10, -4 }, { -34145, 10, -4 }, { 30082, 10, -4 }, { 3279, 10, -3 }, { -13813, 10, -4 }, { 5919, 10, -4 }, { 22989, 10, -4 }, { 14282, 10, -4 }, { -11961, 10, -4 }, { -6974, 10, -4 }, { -2564, 10, -4 }, { -4571, 10, -3 }, { -45338, 10, -4 }, { -34888, 10, -4 }, { -26777, 10, -4 }, { -13057, 10, -4 }, { -14515, 10, -4 }, { 56407, 10, -4 }, { 50063, 10, -4 }, { 54697, 10, -4 }, { 42228, 10, -4 }, { 26087, 10, -4 }, { 40663, 10, -4 }, { 26976, 10, -4 }, { 3336, 10, -4 }, { -38156, 10, -4 } }, y { { -12674, 10, -4 }, { -27215, 10, -4 }, { -14676, 10, -4 }, { -3022, 10, -4 }, { 9446, 10, -4 }, { 539, 10, -3 }, { -42, 10, -4 }, { 24008, 10, -4 }, { 15737, 10, -4 }, { 474, 10, -3 }, { -8172, 10, -4 }, { -13735, 10, -4 }, { -17861, 10, -4 }, { 31103, 10, -4 }, { 14251, 10, -4 }, { 5821, 10, -4 }, { -23425, 10, -4 }, { -31554, 10, -4 }, { 45745, 10, -4 }, { 3036, 10, -3 }, { 24907, 10, -4 }, { 15287, 10, -4 }, { 11283, 10, -4 }, { -7667, 10, -4 }, { -36988, 10, -4 }, { -41045, 10, -4 }, { 29468, 10, -4 }, { 25474, 10, -4 }, { 25936, 10, -4 }, { 16178, 10, -4 }, { 14335, 10, -4 }, { -1613, 10, -4 }, { 26254, 10, -4 }, { 5456, 10, -4 }, { 12769, 10, -4 }, { -21056, 10, -4 }, { -36261, 10, -4 }, { 5118, 10, -3 }, { 46468, 10, -4 }, { 50808, 10, -4 }, { 35909, 10, -4 }, { 20111, 10, -4 }, { 35133, 10, -4 }, { 2391, 10, -3 }, { 23992, 10, -4 }, { 35004, 10, -4 }, { 14961, 10, -4 }, { 6996, 10, -4 }, { 2468, 10, -3 }, { 4636, 10, -4 }, { 21146, 10, -4 }, { 12359, 10, -4 }, { -15056, 10, -4 }, { -11634, 10, -4 }, { -6375, 10, -4 }, { -44389, 10, -4 }, { -51637, 10, -4 }, { -3102, 10, -3 } }, z { { -1625, 10, -4 }, { -8977, 10, -4 }, { 12258, 10, -4 }, { -9952, 10, -4 }, { -1375, 10, -4 }, { -1165, 10, -4 }, { -2354, 10, -4 }, { -542, 10, -4 }, { -106, 10, -4 }, { -2525, 10, -4 }, { -1934, 10, -4 }, { -3137, 10, -4 }, { -2924, 10, -4 }, { -14248, 10, -4 }, { 1236, 10, -3 }, { 11461, 10, -4 }, { -4129, 10, -4 }, { -3709, 10, -4 }, { -1235, 10, -3 }, { -21968, 10, -4 }, { 12224, 10, -4 }, { 25358, 10, -4 }, { 10252, 10, -4 }, { 18695, 10, -4 }, { -4898, 10, -4 }, { -4688, 10, -4 }, { 6332, 10, -4 }, { 4651, 10, -4 }, { 679, 10, -4 }, { -9353, 10, -4 }, { -7699, 10, -4 }, { -8989, 10, -4 }, { -20403, 10, -4 }, { 13128, 10, -4 }, { 17691, 10, -4 }, { -4788, 10, -4 }, { -1385, 10, -4 }, { -639, 10, -3 }, { -7242, 10, -4 }, { -22014, 10, -4 }, { -17092, 10, -4 }, { -24154, 10, -4 }, { -31762, 10, -4 }, { 20933, 10, -4 }, { 3242, 10, -4 }, { 12398, 10, -4 }, { 34059, 10, -4 }, { 26379, 10, -4 }, { 2584, 10, -3 }, { 4265, 10, -4 }, { 5494, 10, -4 }, { 20126, 10, -4 }, { 1348, 10, -3 }, { 20584, 10, -4 }, { 28586, 10, -4 }, { -5646, 10, -4 }, { -4815, 10, -4 }, { -10129, 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 "0159511A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 1090542, 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 { 45752, 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 { "10165383 225 18198914621704432536", "10967382 1 18051699845255479567", "1100329 8 17978505669948459914", "11578080 2 16978385130131307337", "12156800 1 13568166704539288757", "12403259 327 17024053521942975785", "12553582 1 18190471466881022229", "12788726 201 17911810376643738812", "13140716 1 18267869376121348354", "133893 2 17460892918662526165", "13965767 371 18266457603465532552", "14142880 1 18341600508534807365", "14178342 30 18413393120248978731", "14223421 5 18195519286463097670", "14787075 74 17559379456453717352", "14790565 3 18337973267220504564", "14943834 7 17542782457756055028", "14955137 171 18047228282158571300", "16945 1 18341336711511566391", "20510252 161 18058727034695865762", "20600515 1 18198338666516016924", "20691752 17 18263085413924203202", "20739085 24 18336843991236582866", "20775438 99 17329376772768387359", "2334 1 18411986831892372702", "23419403 2 16690979452414352655", "2748010 2 16753535981334502598", "283562 15 18200302350890758531", "3380486 145 18262233301150584005", "352729 6 18052261992108207750", "394222 165 17609490888780360801", "59554788 191 18190446332959220589", "59554788 62 18263922150831252925", "81228 2 17247817147219067308", "90316 7 18116133529157087032" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 52131, 10, -2 }, { 621, 10, -2 }, { 543, 10, -2 }, { 168, 10, -2 }, { 79, 10, -2 }, { 9, 10, -2 }, { 52, 10, -2 }, { 94, 10, -2 }, { 353, 10, -2 }, { 111, 10, -2 }, { -286, 10, -2 }, { -48, 10, -2 }, { 133, 10, -2 }, { 2, 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 { 1082278, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 3013, 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, 2, 4, 6, 5, 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 1.49", "10 0.14", "11 -0.01", "17 -0.15", "18 -0.15", "2 -0.68", "25 -0.15", "26 -0.15", "3 -0.65", "36 0.15", "37 0.15", "4 -0.65", "5 -0.14", "56 0.15", "57 0.15", "58 0.5", "6 -0.14", "7 -0.14", "8 0.14", "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 { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 14 19 20 hydrophobe", "3 15 21 22 hydrophobe", "3 16 23 24 hydrophobe", "4 1 2 3 4 anion", "6 12 13 17 18 25 26 rings", "6 5 6 7 11 12 13 rings" } } }, count { heavy-atom 26, 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 1 } } }