PC-Compounds ::= { { id { id cid 59954303 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 8, 3, 10, 31, 7, 5, 6, 12, 8, 13, 9, 14, 8, 9, 23, 11, 17, 16, 21, 18, 24, 19, 25, 26, 27, 28, 16, 20, 22, 29, 20, 30, 19, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, order { double, single, single, single, double, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 3, ltop -1, lbottom 2, right 7, rtop 9, rbottom 8, parity opposite, 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 }, conformers { { x { { 387, 10, -3 }, { -12593, 10, -4 }, { -5151, 10, -4 }, { 35231, 10, -4 }, { 26392, 10, -4 }, { 30322, 10, -4 }, { 7363, 10, -4 }, { 12082, 10, -4 }, { 1735, 10, -3 }, { -26093, 10, -4 }, { -33824, 10, -4 }, { 48776, 10, -4 }, { 30855, 10, -4 }, { 40075, 10, -4 }, { -52888, 10, -4 }, { -47222, 10, -4 }, { -31759, 10, -4 }, { 53272, 10, -4 }, { 44322, 10, -4 }, { -45156, 10, -4 }, { -28011, 10, -4 }, { -67214, 10, -4 }, { 13684, 10, -4 }, { 56176, 10, -4 }, { 23987, 10, -4 }, { 35186, 10, -4 }, { 47811, 10, -4 }, { 44849, 10, -4 }, { -53291, 10, -4 }, { -26064, 10, -4 }, { -9376, 10, -4 }, { 63794, 10, -4 }, { 47831, 10, -4 }, { -49452, 10, -4 }, { -19924, 10, -4 }, { -24235, 10, -4 }, { -35487, 10, -4 }, { -68149, 10, -4 }, { -73214, 10, -4 }, { -71501, 10, -4 } }, y { { 13562, 10, -4 }, { -608, 10, -4 }, { -11816, 10, -4 }, { -3956, 10, -4 }, { 6941, 10, -4 }, { -17843, 10, -4 }, { -955, 10, -3 }, { 4561, 10, -4 }, { -20366, 10, -4 }, { -801, 10, -4 }, { 10798, 10, -4 }, { -1138, 10, -4 }, { 2012, 10, -3 }, { -2927, 10, -3 }, { -155, 10, -3 }, { 10423, 10, -4 }, { -12775, 10, -4 }, { 12, 10, -1 }, { 22614, 10, -4 }, { -13149, 10, -4 }, { 23758, 10, -4 }, { -1955, 10, -4 }, { -30496, 10, -4 }, { -907, 10, -3 }, { 28521, 10, -4 }, { -38963, 10, -4 }, { -28365, 10, -4 }, { -29597, 10, -4 }, { 1944, 10, -3 }, { -22014, 10, -4 }, { 7378, 10, -4 }, { 13908, 10, -4 }, { 32808, 10, -4 }, { -22533, 10, -4 }, { 26943, 10, -4 }, { 22877, 10, -4 }, { 31768, 10, -4 }, { 688, 10, -4 }, { 5038, 10, -4 }, { -11921, 10, -4 } }, z { { -2878, 10, -4 }, { -6641, 10, -4 }, { -616, 10, -3 }, { 1213, 10, -4 }, { 472, 10, -4 }, { -579, 10, -4 }, { -3888, 10, -4 }, { -2113, 10, -4 }, { -295, 10, -3 }, { -2801, 10, -4 }, { -3309, 10, -4 }, { 3699, 10, -4 }, { 2136, 10, -4 }, { 264, 10, -4 }, { 4925, 10, -4 }, { 552, 10, -4 }, { 1569, 10, -4 }, { 5366, 10, -4 }, { 4585, 10, -4 }, { 5431, 10, -4 }, { -7946, 10, -4 }, { 9053, 10, -4 }, { -4276, 10, -4 }, { 4403, 10, -4 }, { 1555, 10, -4 }, { -1242, 10, -4 }, { -7437, 10, -4 }, { 10116, 10, -4 }, { 196, 10, -4 }, { 2111, 10, -4 }, { -1197, 10, -3 }, { 7277, 10, -4 }, { 5882, 10, -4 }, { 8836, 10, -4 }, { -1294, 10, -4 }, { -18186, 10, -4 }, { -7982, 10, -4 }, { 19633, 10, -4 }, { 3131, 10, -4 }, { 7547, 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 "0392D47F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 849838, 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 { 30475, 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 18261949751994592568", "10411042 1 18052540963989767094", "10835480 77 18336820914815768597", "11370993 144 18338237046926115509", "11595378 159 17385991854416178409", "12107183 9 17837497349455470297", "12236239 1 17632859741360425103", "12403259 415 18261673679965057181", "12507560 40 18408884001815492717", "12596602 18 17489309736679007059", "12616971 3 17989197118947795399", "12730499 353 18410299125036494570", "12788726 201 16917078715587236217", "12925494 130 18268986493311265825", "13140716 1 17979073017679412413", "13402501 40 18408885157119770097", "13533116 47 18336268959545835539", "13785724 45 17624989235376943238", "13955234 65 18341608205691221722", "14341114 176 18409735036578941195", "14790565 3 18049163560368651724", "15188451 53 16660931114309617387", "15196674 1 18410855417484567453", "15475509 35 17023454249677862386", "15788980 27 8214140754985207113", "16126227 98 17978791539310607048", "17349148 13 14634869743019337585", "17844677 252 18341337678010810379", "1813 80 16805608053219696413", "18222031 100 16298393448233495231", "19784866 9 18342173388737129120", "20645477 70 18201440238299062502", "21065198 57 18337390439967915903", "21065199 12 18335702719699712615", "21130935 74 18412832365773659723", "21267235 1 18340772534062661654", "21421861 104 18261099748102338394", "21792934 111 18260275114887953609", "21859007 373 17532639154074138197", "22122407 14 17417827166359526033", "221490 88 18337953372973479174", "23557571 272 17458339719597569397", "23559900 14 18194959647602543842", "239999 70 18272658935288192374", "335352 9 18413387649368148030", "3421961 26 18339077069726181378", "350125 39 18411136923032639756", "3545911 37 18410857667741377941", "4073 2 18187089498079456283", "4214541 1 18337108965091477437", "42630746 31 18342740723873407918", "4340502 62 18113899381347706770", "5104073 3 18337389323118222449", "542803 24 17203611493014450785", "59755656 215 18410298012507914318", "8272917 22 18343586235546466286", "9709674 26 18334580148192486659", "9995097 60 18410570656694436061" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43692, 10, -2 }, { 1401, 10, -2 }, { 258, 10, -2 }, { 79, 10, -2 }, { 1076, 10, -2 }, { 26, 10, -2 }, { 2, 10, -2 }, { -125, 10, -2 }, { 404, 10, -2 }, { -273, 10, -2 }, { -13, 10, -2 }, { 34, 10, -2 }, { -6, 10, -2 }, { 102, 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 { 956813, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2376, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 14, 4, 2, 13, 3, 11, 8, 10, 6, 12, 7, 5, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "10 0.1", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.14", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.46", "20 -0.15", "21 0.14", "22 0.14", "23 0.15", "24 0.15", "25 0.15", "29 0.15", "3 -0.49", "30 0.15", "31 0.4", "32 0.15", "33 0.15", "34 0.15", "4 0.03", "5 0.09", "6 -0.17", "7 0.44", "8 0.48", "9 -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 { 2, 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 { "6", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "6 10 11 15 16 17 20 rings", "6 4 5 12 13 18 19 rings", "6 4 5 6 7 8 9 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 5 } } }