PC-Compounds ::= { { id { id cid 9594929 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 5, 5, 5, 6, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22 }, aid2 { 19, 22, 7, 9, 4, 6, 26, 16, 6, 7, 10, 8, 11, 9, 23, 14, 12, 24, 13, 25, 13, 27, 28, 29, 30, 31, 16, 17, 18, 32, 20, 33, 21, 34, 20, 21, 35, 36, 37, 38, 39 }, order { single, single, single, double, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 3, right 16, rtop 15, rbottom 32, 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 }, conformers { { x { { 68375, 10, -4 }, { -40719, 10, -4 }, { -763, 10, -3 }, { 4725, 10, -4 }, { -32003, 10, -4 }, { -1896, 10, -3 }, { -42735, 10, -4 }, { -1685, 10, -3 }, { -27976, 10, -4 }, { -34474, 10, -4 }, { -5569, 10, -3 }, { -47531, 10, -4 }, { -5815, 10, -3 }, { -26191, 10, -4 }, { 28342, 10, -4 }, { 14065, 10, -4 }, { 37901, 10, -4 }, { 31927, 10, -4 }, { 55188, 10, -4 }, { 51416, 10, -4 }, { 45443, 10, -4 }, { 71529, 10, -4 }, { -6952, 10, -4 }, { -26547, 10, -4 }, { -64182, 10, -4 }, { -8883, 10, -4 }, { -49409, 10, -4 }, { -68371, 10, -4 }, { -35866, 10, -4 }, { -20714, 10, -4 }, { -20671, 10, -4 }, { 11773, 10, -4 }, { 35088, 10, -4 }, { 24537, 10, -4 }, { 58962, 10, -4 }, { 47672, 10, -4 }, { 67942, 10, -4 }, { 67944, 10, -4 }, { 82447, 10, -4 } }, y { { -2003, 10, -4 }, { -17694, 10, -4 }, { 813, 10, -3 }, { 2907, 10, -4 }, { 4773, 10, -4 }, { -353, 10, -4 }, { -4381, 10, -4 }, { -14065, 10, -4 }, { -22232, 10, -4 }, { 18607, 10, -4 }, { 717, 10, -4 }, { 23428, 10, -4 }, { 1447, 10, -3 }, { -37049, 10, -4 }, { 8213, 10, -4 }, { 11854, 10, -4 }, { 18238, 10, -4 }, { -5171, 10, -4 }, { 136, 10, -3 }, { 1479, 10, -3 }, { -862, 10, -3 }, { -15919, 10, -4 }, { -1851, 10, -3 }, { 26016, 10, -4 }, { -6093, 10, -4 }, { 18159, 10, -4 }, { 34123, 10, -4 }, { 18144, 10, -4 }, { -42178, 10, -4 }, { -40223, 10, -4 }, { -40224, 10, -4 }, { 22679, 10, -4 }, { 28731, 10, -4 }, { -13131, 10, -4 }, { 22609, 10, -4 }, { -19236, 10, -4 }, { -20874, 10, -4 }, { -20842, 10, -4 }, { -16759, 10, -4 } }, z { { 1, 10, -3 }, { 1, 10, -3 }, { -33, 10, -4 }, { -15, 10, -4 }, { -7, 10, -4 }, { -29, 10, -4 }, { 13, 10, -4 }, { -32, 10, -4 }, { -11, 10, -4 }, { -4, 10, -4 }, { 36, 10, -4 }, { 16, 10, -4 }, { 38, 10, -4 }, { -16, 10, -4 }, { -8, 10, -4 }, { -21, 10, -4 }, { -19, 10, -4 }, { 13, 10, -4 }, { 13, 10, -4 }, { -1, 10, -3 }, { 24, 10, -4 }, { 33, 10, -4 }, { -48, 10, -4 }, { -19, 10, -4 }, { 52, 10, -4 }, { -65, 10, -4 }, { 17, 10, -4 }, { 56, 10, -4 }, { 7, 10, -4 }, { -8948, 10, -4 }, { 8887, 10, -4 }, { -38, 10, -4 }, { -37, 10, -4 }, { 21, 10, -4 }, { -21, 10, -4 }, { 38, 10, -4 }, { -9052, 10, -4 }, { 9138, 10, -4 }, { 33, 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 "0092683100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 814581, 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 { 35554, 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 { "10299344 5 18114185216401570006", "10319926 262 18341601651254266282", "10411042 1 17978511159819315815", "10595046 47 18191871334694771420", "10835480 77 18271518793133146248", "11315181 36 18335142007181997169", "11405975 8 18410008875156820160", "11524674 6 17632574946226516783", "11719270 70 18059855031296159926", "11796584 16 18342177769915318906", "12107183 9 17904478511177124952", "12236239 1 18040718082052024812", "12616971 3 17312824909317756540", "12788726 201 17702382857880068977", "13167823 11 18335700589480427298", "14251752 14 18410011009881978360", "14341114 176 18410578417779727400", "14420673 8 18409169887692370322", "15042514 8 18192153909695020563", "15183329 4 18408318861091107776", "15196674 1 18338516443217724102", "15250474 111 18263066834159879922", "15348495 7 18201148962365166672", "15537594 2 17530679888382187962", "17093844 174 18409163320381212128", "17492 89 18047756184978195875", "17844677 252 18338805618749367968", "1813 80 16805324387815134468", "19141452 34 18335420183565549117", "19489759 90 17918274238421930113", "20681677 155 18334292076092937363", "21065198 57 18340204210298018504", "21236236 1 18341611551496839359", "21267235 1 18334863839741184427", "220451 1 17894910720407102618", "23402539 116 18343578551871144341", "23536379 177 18409730651528446256", "23559900 14 18270392909925975568", "3004659 81 18335138679352209840", "335352 9 18410292497311022477", "3545911 37 18411982451041405472", "4073 2 18115028623424641610", "4214541 1 18410855473023950981", "44062 13 18342177816374040687", "5104073 3 18341894142896022328", "5364581 5 17983278611386482032", "559249 180 18410572877102935139", "59755656 215 18341335488057667606", "59755656 520 18335697235332560895", "6327066 14 17971183730700614429", "633830 44 17168145688883036288", "7226269 152 18060139800022091865", "9965369 4 18410572855585835880", "9995097 60 18342458132036213342", "999808 66 17895206527642311859" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43194, 10, -2 }, { 1769, 10, -2 }, { 28, 10, -1 }, { 6, 10, -1 }, { 1993, 10, -2 }, { 197, 10, -2 }, { 0, 10, 0 }, { -95, 10, -2 }, { -2, 10, -2 }, { -298, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { 0, 10, 0 }, { -1, 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 { 942785, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 235, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 22, 17, 23, 20, 21, 6, 11, 16, 3, 19, 18, 2, 14, 9, 5, 15, 10, 7, 4, 8, 12, 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 { "32", "1 -0.36", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.14", "15 0.09", "16 0.3", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.62", "20 -0.15", "21 -0.15", "22 0.28", "23 0.15", "24 0.15", "25 0.15", "26 0.4", "27 0.15", "28 0.15", "3 -0.46", "32 0.06", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.49", "6 0.1", "7 0.31", "8 -0.15", "9 0.17" } }, { 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 { 4, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "6 15 17 18 19 20 21 rings", "6 2 5 6 7 8 9 rings", "6 5 7 10 11 12 13 rings" } } }, count { heavy-atom 22, 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 4 } } }