PC-Compounds ::= { { id { id cid 69773945 }, 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 }, element { o, n, n, n, n, 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, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 14, 14, 15, 16, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 15, 23, 6, 13, 10, 13, 9, 21, 29, 13, 20, 31, 7, 8, 9, 11, 10, 12, 14, 16, 15, 24, 18, 25, 17, 26, 17, 19, 27, 28, 19, 30, 32, 22, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, double, single, 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 }, conformers { { x { { -39882, 10, -4 }, { 10531, 10, -4 }, { 30916, 10, -4 }, { -8515, 10, -4 }, { 312, 10, -2 }, { 3873, 10, -4 }, { -10423, 10, -4 }, { 9994, 10, -4 }, { -16293, 10, -4 }, { 23958, 10, -4 }, { -18346, 10, -4 }, { 2821, 10, -4 }, { 23826, 10, -4 }, { -30086, 10, -4 }, { -3214, 10, -3 }, { 30439, 10, -4 }, { -38011, 10, -4 }, { 9554, 10, -4 }, { 23378, 10, -4 }, { 25091, 10, -4 }, { -13586, 10, -4 }, { 35612, 10, -4 }, { -53911, 10, -4 }, { -13883, 10, -4 }, { -798, 10, -3 }, { -34972, 10, -4 }, { 41255, 10, -4 }, { -48648, 10, -4 }, { 1558, 10, -4 }, { 4052, 10, -4 }, { 41237, 10, -4 }, { 28711, 10, -4 }, { 19887, 10, -4 }, { 17724, 10, -4 }, { -20757, 10, -4 }, { -5359, 10, -4 }, { -18305, 10, -4 }, { 40891, 10, -4 }, { 43058, 10, -4 }, { 30984, 10, -4 }, { -58516, 10, -4 }, { -58341, 10, -4 }, { -56144, 10, -4 } }, y { { -6311, 10, -4 }, { -11385, 10, -4 }, { 1068, 10, -4 }, { 467, 10, -4 }, { -22323, 10, -4 }, { 315, 10, -4 }, { -1334, 10, -4 }, { 12711, 10, -4 }, { -1244, 10, -4 }, { 12572, 10, -4 }, { -3043, 10, -4 }, { 248, 10, -2 }, { -10283, 10, -4 }, { -2864, 10, -4 }, { -4662, 10, -4 }, { 24789, 10, -4 }, { -457, 10, -3 }, { 36861, 10, -4 }, { 36852, 10, -4 }, { -35139, 10, -4 }, { 6662, 10, -4 }, { -4605, 10, -3 }, { -789, 10, -3 }, { -3133, 10, -4 }, { 25113, 10, -4 }, { -2942, 10, -4 }, { 25055, 10, -4 }, { -5791, 10, -4 }, { -69, 10, -4 }, { 4622, 10, -3 }, { -21485, 10, -4 }, { 46224, 10, -4 }, { -35678, 10, -4 }, { -36922, 10, -4 }, { 213, 10, -4 }, { 8556, 10, -4 }, { 16296, 10, -4 }, { -45957, 10, -4 }, { -44738, 10, -4 }, { -55887, 10, -4 }, { -9073, 10, -4 }, { 1037, 10, -4 }, { -16986, 10, -4 } }, z { { -2033, 10, -3 }, { -68, 10, -3 }, { -385, 10, -3 }, { 25128, 10, -4 }, { -2086, 10, -4 }, { -873, 10, -4 }, { 794, 10, -4 }, { -25, 10, -2 }, { 13448, 10, -4 }, { -3996, 10, -4 }, { -10557, 10, -4 }, { -2668, 10, -4 }, { -2201, 10, -4 }, { 14749, 10, -4 }, { -9256, 10, -4 }, { -5647, 10, -4 }, { 3397, 10, -4 }, { -4334, 10, -4 }, { -5825, 10, -4 }, { -431, 10, -4 }, { 36958, 10, -4 }, { -974, 10, -4 }, { -18264, 10, -4 }, { -20481, 10, -4 }, { -1521, 10, -4 }, { 2445, 10, -3 }, { -6835, 10, -4 }, { 5128, 10, -4 }, { 24115, 10, -4 }, { -4468, 10, -4 }, { -3223, 10, -4 }, { -7131, 10, -4 }, { 9202, 10, -4 }, { -835, 10, -3 }, { 42131, 10, -4 }, { 43931, 10, -4 }, { 34756, 10, -4 }, { -1057, 10, -3 }, { 6952, 10, -4 }, { 284, 10, -4 }, { -28128, 10, -4 }, { -1372, 10, -3 }, { -12585, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0428AA7900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 946486, 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 { 45702, 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 { "10411042 1 18193833739301212150", "10693767 8 18202003248703955558", "11578080 2 17629451182310860937", "11582403 64 16957273746731573757", "11640471 11 17557180373216693353", "11725454 13 17316175198462087933", "12236239 1 17702956940662968869", "12363563 72 18045506318127049938", "12553582 1 18265912258704564630", "12730499 353 18189896611863734503", "12788726 201 17324918158159235530", "13009979 54 17775293711617175683", "13134695 92 18335703810452627174", "13140716 1 18195534907628009208", "13911987 19 18189071922619454156", "14844126 61 17398669000600239610", "15042514 8 17400088474258173158", "15842332 3 17988658384367946987", "16945 1 18337959007517189676", "17138139 8 17125621123048640559", "17539 30 17689144618018031174", "1813 80 18128548058879798222", "18219364 16 17901963150616627536", "18915476 22 18262523718306648839", "20101258 96 17904499406820942190", "20505436 4 17340737107010540009", "20645477 70 18261946435841769239", "2255824 54 18340493360697629606", "23419403 2 13705912138282380467", "23526113 38 18113610145227629935", "23559900 14 18336820987149327730", "23598288 3 17109355626985361246", "23598291 2 18059871553048442660", "23728640 28 16895111319352281458", "238 59 18262798613061055260", "266924 78 18193018099262269091", "3380486 145 17980771441696921992", "495365 180 18120923164652692925", "57527295 17 17678168292175049315", "59025328 239 18197473186991555870", "59682541 52 18265593486642910439", "621550 5 16448466881098199899", "633830 44 17840339870281262884", "70251023 43 18192145997363025754", "77492 1 17774736345358252265", "81228 2 17755580439379057064" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44754, 10, -2 }, { 734, 10, -2 }, { 446, 10, -2 }, { 208, 10, -2 }, { 686, 10, -2 }, { 175, 10, -2 }, { 234, 10, -2 }, { 399, 10, -2 }, { -371, 10, -2 }, { -875, 10, -2 }, { -99, 10, -2 }, { 305, 10, -2 }, { -23, 10, -2 }, { -97, 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 { 971752, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2436, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 8, 13, 12, 17, 15, 18, 16, 11, 10, 5, 9, 3, 4, 1, 7, 14, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.36", "10 0.31", "11 -0.15", "12 -0.15", "13 0.72", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.62", "20 0.37", "21 0.37", "23 0.28", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.4", "3 -0.62", "30 0.15", "31 0.4", "32 0.15", "4 -0.87", "5 -0.87", "6 0.31", "9 0.1" } }, { 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 { 5, 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 4 cation", "1 4 donor", "1 5 donor", "4 2 3 5 13 cation", "6 2 3 6 8 10 13 rings", "6 7 9 11 14 15 17 rings", "6 8 10 12 16 18 19 rings" } } }, count { heavy-atom 23, 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 17 } } }