PC-Compounds ::= { { id { id cid 25315 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 3, 7, 11, 19, 37, 4, 5, 20, 6, 8, 9, 10, 12, 13, 11, 21, 22, 14, 23, 16, 26, 17, 27, 24, 25, 15, 28, 29, 30, 31, 15, 32, 33, 18, 34, 18, 35, 36, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 1, top 4, bottom 5, below 20, 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 }, conformers { { x { { 6752, 10, -4 }, { 43366, 10, -4 }, { -2694, 10, -4 }, { 739, 10, -4 }, { -16684, 10, -4 }, { 5015, 10, -4 }, { 2002, 10, -3 }, { -596, 10, -4 }, { -27082, 10, -4 }, { -19369, 10, -4 }, { 29568, 10, -4 }, { 81, 10, -2 }, { 6455, 10, -4 }, { 2487, 10, -4 }, { 6836, 10, -4 }, { -40166, 10, -4 }, { -32454, 10, -4 }, { -42852, 10, -4 }, { 52556, 10, -4 }, { -1793, 10, -4 }, { 21364, 10, -4 }, { 22639, 10, -4 }, { -3784, 10, -4 }, { 27997, 10, -4 }, { 27077, 10, -4 }, { -25143, 10, -4 }, { -11476, 10, -4 }, { 1151, 10, -3 }, { 975, 10, -3 }, { 13959, 10, -4 }, { -3139, 10, -4 }, { 1545, 10, -4 }, { 925, 10, -3 }, { -48263, 10, -4 }, { -3455, 10, -3 }, { -5304, 10, -3 }, { 45598, 10, -4 }, { 51833, 10, -4 }, { 62831, 10, -4 }, { 50676, 10, -4 } }, y { { 13006, 10, -4 }, { 15916, 10, -4 }, { 3189, 10, -4 }, { -10628, 10, -4 }, { 7477, 10, -4 }, { -20538, 10, -4 }, { 8925, 10, -4 }, { -12694, 10, -4 }, { 3456, 10, -4 }, { 15514, 10, -4 }, { 1962, 10, -3 }, { -33096, 10, -4 }, { -1825, 10, -3 }, { -25253, 10, -4 }, { -35453, 10, -4 }, { 7468, 10, -4 }, { 19527, 10, -4 }, { 15503, 10, -4 }, { 26313, 10, -4 }, { 3532, 10, -4 }, { 772, 10, -3 }, { -409, 10, -4 }, { -4873, 10, -4 }, { 21072, 10, -4 }, { 29152, 10, -4 }, { -2815, 10, -4 }, { 18761, 10, -4 }, { -41156, 10, -4 }, { -27365, 10, -4 }, { -10606, 10, -4 }, { -1549, 10, -3 }, { -27079, 10, -4 }, { -45227, 10, -4 }, { 4332, 10, -4 }, { 25774, 10, -4 }, { 18624, 10, -4 }, { 7169, 10, -4 }, { 27959, 10, -4 }, { 23301, 10, -4 }, { 3576, 10, -3 } }, z { { 945, 10, -4 }, { 1406, 10, -4 }, { 5556, 10, -4 }, { 74, 10, -4 }, { 2668, 10, -4 }, { 8651, 10, -4 }, { 3692, 10, -4 }, { -13501, 10, -4 }, { 11052, 10, -4 }, { -8413, 10, -4 }, { -1368, 10, -4 }, { 3422, 10, -4 }, { 2334, 10, -3 }, { -18729, 10, -4 }, { -10269, 10, -4 }, { 8353, 10, -4 }, { -1111, 10, -3 }, { -2726, 10, -4 }, { -3043, 10, -4 }, { 16466, 10, -4 }, { 14501, 10, -4 }, { -1386, 10, -4 }, { -20304, 10, -4 }, { -12133, 10, -4 }, { 3465, 10, -4 }, { 19712, 10, -4 }, { -15137, 10, -4 }, { 9865, 10, -4 }, { 28465, 10, -4 }, { 255, 10, -2 }, { 27834, 10, -4 }, { -29394, 10, -4 }, { -14343, 10, -4 }, { 14876, 10, -4 }, { -19743, 10, -4 }, { -483, 10, -3 }, { -3333, 10, -4 }, { -13843, 10, -4 }, { -776, 10, -4 }, { 2162, 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 "000062E300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 527234, 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 { 25371, 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 { "107951 10 18041856107416513090", "10922049 32 18409454703979304184", "11578080 2 16228852477176106918", "12592029 89 18337954493696141162", "12707595 3 17832430796007270683", "12788726 201 17907844451567755410", "13004483 165 17261870465337641550", "13257819 101 17313926572682210093", "133893 2 18123203307013177976", "13681431 1 17838331882928212896", "14251751 93 18339920523307324012", "14817 1 16334348693826933666", "15502722 9 18268149768940022829", "15906896 17 18047473606200106594", "16945 1 18196657297855805811", "17539 30 17695338566338508110", "1813 80 17054718711962289871", "20361792 2 17551513241568987063", "204376 136 18411982481074644944", "20600515 1 16526928864254218278", "20645477 70 18194673779702211397", "21524375 3 18337391650864019208", "21756936 100 17968935443963980872", "22224240 67 18269284611433071313", "22713019 5 17694759110657203646", "23419403 2 17621092742092491122", "23557571 272 17024041363122487069", "23558518 356 17685767330868097376", "23559900 14 17902223421576889043", "23598288 3 17683542984374136988", "23728640 28 18196656422310140530", "298252 57 18342174505233479840", "3729539 64 18125465046098585286", "3759504 43 18336266863675401008", "53917941 68 18196634410423764124", "559249 180 18339077194643801032", "6138700 20 18194690263897742510", "633830 44 17916885529160595332", "6669772 16 18343027683776713070", "7364860 26 18267585697899754449", "81228 2 17546992483067286201", "81539 233 18335981982515259669", "9841814 1 17757269284738431025" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38016, 10, -2 }, { 687, 10, -2 }, { 411, 10, -2 }, { 154, 10, -2 }, { 181, 10, -2 }, { 289, 10, -2 }, { -18, 10, -2 }, { -995, 10, -2 }, { 12, 10, -2 }, { 386, 10, -2 }, { 105, 10, -2 }, { -22, 10, -2 }, { 116, 10, -2 }, { 22, 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 { 796469, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2155, 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, 13, 16, 26, 34, 8, 31, 5, 20, 7, 38, 27, 29, 40, 24, 33, 22, 9, 10, 6, 12, 30, 25, 18, 14, 35, 32, 15, 21, 11, 23, 2, 37, 19, 36, 4, 28, 3, 39, 17 } } } } }, 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 -0.56", "10 -0.15", "11 0.27", "12 -0.15", "13 0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.27", "2 -0.9", "23 0.15", "26 0.15", "27 0.15", "28 0.15", "3 0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.36", "4 -0.14", "5 -0.14", "6 -0.14", "7 0.28", "8 -0.15", "9 -0.15" } }, { 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 { 6, 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 { "5", "1 1 acceptor", "1 2 cation", "1 2 donor", "6 4 6 8 12 14 15 rings", "6 5 9 10 16 17 18 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }