PC-Compounds ::= { { id { id cid 11025495 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, element { o, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 22, 65, 3, 6, 7, 14, 4, 9, 29, 5, 12, 30, 8, 10, 31, 11, 13, 32, 10, 33, 34, 15, 16, 18, 11, 35, 36, 37, 38, 39, 40, 17, 41, 42, 21, 23, 43, 44, 45, 46, 17, 19, 20, 47, 48, 49, 50, 51, 52, 22, 53, 54, 22, 55, 56, 24, 57, 58, 59, 60, 61, 62, 25, 63, 64, 26, 66, 67, 27, 28, 68, 69, 70, 71, 72, 73, 74 }, order { 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, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 6, bottom 7, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 3, above 2, top 9, bottom 4, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 5, bottom 12, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 8, bottom 10, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 2, top 13, bottom 11, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 16, bottom 15, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 6, top 21, bottom 23, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 1, top 19, bottom 20, below 59, 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, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { 74996, 10, -4 }, { -8177, 10, -4 }, { -1192, 10, -4 }, { 14069, 10, -4 }, { 19478, 10, -4 }, { -22919, 10, -4 }, { -3507, 10, -4 }, { 35192, 10, -4 }, { -8724, 10, -4 }, { 11802, 10, -4 }, { -23228, 10, -4 }, { 20419, 10, -4 }, { -33507, 10, -4 }, { -536, 10, -3 }, { 41902, 10, -4 }, { 4025, 10, -3 }, { 35099, 10, -4 }, { 39298, 10, -4 }, { 56816, 10, -4 }, { 55422, 10, -4 }, { -47871, 10, -4 }, { 60799, 10, -4 }, { -3211, 10, -3 }, { -51857, 10, -4 }, { -6595, 10, -3 }, { -7021, 10, -3 }, { -69608, 10, -4 }, { -6132, 10, -3 }, { -342, 10, -3 }, { 16832, 10, -4 }, { 17287, 10, -4 }, { -24681, 10, -4 }, { -7587, 10, -4 }, { -6679, 10, -4 }, { -4762, 10, -4 }, { -8128, 10, -4 }, { 14577, 10, -4 }, { 14682, 10, -4 }, { -26868, 10, -4 }, { -29829, 10, -4 }, { 18749, 10, -4 }, { 15596, 10, -4 }, { -3228, 10, -3 }, { -9839, 10, -4 }, { 5324, 10, -4 }, { -9299, 10, -4 }, { 36971, 10, -4 }, { 35741, 10, -4 }, { 40374, 10, -4 }, { 35014, 10, -4 }, { 50153, 10, -4 }, { 36098, 10, -4 }, { 60427, 10, -4 }, { 62092, 10, -4 }, { 60327, 10, -4 }, { 58095, 10, -4 }, { -49223, 10, -4 }, { -54968, 10, -4 }, { 57045, 10, -4 }, { -24266, 10, -4 }, { -41284, 10, -4 }, { -30371, 10, -4 }, { -51073, 10, -4 }, { -44754, 10, -4 }, { 78276, 10, -4 }, { -73119, 10, -4 }, { -66571, 10, -4 }, { -80556, 10, -4 }, { -75096, 10, -4 }, { -74214, 10, -4 }, { -59346, 10, -4 }, { -51039, 10, -4 }, { -6526, 10, -3 }, { -6107, 10, -3 } }, y { { 15828, 10, -4 }, { -11082, 10, -4 }, { -4371, 10, -4 }, { -5652, 10, -4 }, { 601, 10, -4 }, { -8444, 10, -4 }, { -3835, 10, -4 }, { -819, 10, -4 }, { -9821, 10, -4 }, { -4327, 10, -4 }, { -11293, 10, -4 }, { 1295, 10, -4 }, { -16209, 10, -4 }, { -26262, 10, -4 }, { 2693, 10, -4 }, { 9005, 10, -4 }, { 3709, 10, -4 }, { -15261, 10, -4 }, { 5131, 10, -4 }, { 10788, 10, -4 }, { -12758, 10, -4 }, { 15067, 10, -4 }, { -13511, 10, -4 }, { 2026, 10, -4 }, { 4923, 10, -4 }, { 19641, 10, -4 }, { 24322, 10, -4 }, { 28612, 10, -4 }, { 643, 10, -3 }, { -16247, 10, -4 }, { 11384, 10, -4 }, { 2316, 10, -4 }, { -8152, 10, -4 }, { 667, 10, -3 }, { -19538, 10, -4 }, { -3057, 10, -4 }, { 1809, 10, -4 }, { -14584, 10, -4 }, { -2138, 10, -3 }, { -4196, 10, -4 }, { -4861, 10, -4 }, { 10968, 10, -4 }, { -26991, 10, -4 }, { -30472, 10, -4 }, { -28514, 10, -4 }, { -31942, 10, -4 }, { 566, 10, -3 }, { 189, 10, -2 }, { 6439, 10, -4 }, { -22625, 10, -4 }, { -16694, 10, -4 }, { -17868, 10, -4 }, { 885, 10, -3 }, { -4372, 10, -4 }, { 154, 10, -3 }, { 18311, 10, -4 }, { -16028, 10, -4 }, { -18725, 10, -4 }, { 25078, 10, -4 }, { -19624, 10, -4 }, { -16408, 10, -4 }, { -2938, 10, -4 }, { 5076, 10, -4 }, { 806, 10, -3 }, { 18603, 10, -4 }, { -1425, 10, -4 }, { 208, 10, -3 }, { 20552, 10, -4 }, { 1746, 10, -3 }, { 34218, 10, -4 }, { 25173, 10, -4 }, { 29156, 10, -4 }, { 38837, 10, -4 }, { 25091, 10, -4 } }, z { { -3199, 10, -4 }, { -2032, 10, -4 }, { 9962, 10, -4 }, { 9577, 10, -4 }, { -3611, 10, -4 }, { 189, 10, -3 }, { -14733, 10, -4 }, { -4669, 10, -4 }, { 22059, 10, -4 }, { -16188, 10, -4 }, { 17092, 10, -4 }, { 21715, 10, -4 }, { -5805, 10, -4 }, { -3284, 10, -4 }, { 8685, 10, -4 }, { -15654, 10, -4 }, { 20236, 10, -4 }, { -8427, 10, -4 }, { 8483, 10, -4 }, { -16005, 10, -4 }, { -1342, 10, -4 }, { -2396, 10, -4 }, { -20841, 10, -4 }, { -2341, 10, -4 }, { 2927, 10, -4 }, { 1265, 10, -4 }, { -13284, 10, -4 }, { 9919, 10, -4 }, { 9624, 10, -4 }, { 10013, 10, -4 }, { -2924, 10, -4 }, { 536, 10, -4 }, { -23872, 10, -4 }, { -14515, 10, -4 }, { 25211, 10, -4 }, { 30646, 10, -4 }, { -24834, 10, -4 }, { -18669, 10, -4 }, { 19354, 10, -4 }, { 22204, 10, -4 }, { 30637, 10, -4 }, { 23598, 10, -4 }, { -4184, 10, -4 }, { -12333, 10, -4 }, { -3834, 10, -4 }, { 5205, 10, -4 }, { -25568, 10, -4 }, { -14087, 10, -4 }, { 29344, 10, -4 }, { -155, 10, -3 }, { -8217, 10, -4 }, { -18567, 10, -4 }, { 1816, 10, -3 }, { 6979, 10, -4 }, { -19285, 10, -4 }, { -23531, 10, -4 }, { 9045, 10, -4 }, { -7224, 10, -4 }, { 55, 10, -4 }, { -25342, 10, -4 }, { -26111, 10, -4 }, { -23068, 10, -4 }, { -12817, 10, -4 }, { 3359, 10, -4 }, { 5525, 10, -4 }, { -2432, 10, -4 }, { 13505, 10, -4 }, { 4799, 10, -4 }, { -19817, 10, -4 }, { -1425, 10, -3 }, { -16989, 10, -4 }, { 6205, 10, -4 }, { 10014, 10, -4 }, { 20285, 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 "00A83C5700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 82553, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45771, 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 14201398317544894844", "10554248 39 18199174101953245359", "10674148 151 18114187432842097806", "10693767 8 14548746058220655756", "10763959 59 17846497071130424904", "10906281 52 17676499366678374398", "11456790 92 17530959199002116096", "11578080 2 18129671794048770365", "11646440 116 15791729715594053676", "12011746 2 16702310087321501690", "12035758 1 14490475287696122777", "12236239 1 17967809478914911594", "12596602 18 17530688727435562617", "12788726 201 18040703771474481796", "12838862 33 15913321408802949984", "13140716 1 15431175757926876262", "13540713 4 16055169497864760667", "13690498 29 16987705965868870375", "13914758 101 18342460322649070642", "14251764 18 17386006217161245607", "14251764 30 8502655891874380677", "14765038 42 16950288428821426101", "14849402 71 17168435985638482997", "14931854 50 16988575610561587846", "15183329 4 16630528406409440099", "15196674 1 15625960754516932474", "15238133 3 18333725836347762376", "15840311 113 17822853057797274213", "17349148 13 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"3882209 13 16194826947298677463", "392239 28 15719396157206857359", "4058900 60 18343027649132611883", "4093350 32 18187080646932444458", "4098825 35 18412826850544501902", "4340502 62 14996282517783219032", "465052 167 11169916086851966654", "474113 269 17131275628731627422", "5104073 3 14635410659827713573", "5385378 56 17022899021542622650", "59755656 215 16988847167741490984", "999808 66 12612750220459161881" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57036, 10, -2 }, { 1822, 10, -2 }, { 224, 10, -2 }, { 201, 10, -2 }, { 938, 10, -2 }, { 64, 10, -2 }, { -38, 10, -2 }, { 1613, 10, -2 }, { 309, 10, -2 }, { 343, 10, -2 }, { 33, 10, -2 }, { -76, 10, -2 }, { -9, 10, -2 }, { -4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1181228, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3259, 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 "2010.05.05" }, value ivec { 1, 6, 7, 5, 8, 3, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.68", "12 0.14", "15 -0.28", "17 -0.29", "19 0.14", "22 0.28", "49 0.15", "65 0.4", "8 0.14" } }, { 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 1 donor", "1 23 hydrophobe", "3 26 27 28 hydrophobe", "5 13 21 24 25 26 hydrophobe", "5 2 3 6 9 11 rings", "6 2 3 4 5 7 10 rings", "6 4 5 8 12 15 17 rings", "6 8 15 16 19 20 22 rings" } } }, count { heavy-atom 28, atom-chiral 8, atom-chiral-def 7, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }