PC-Compounds ::= { { id { id cid 11269872 }, 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 }, element { p, o, 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, 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, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 4, 5, 16, 23, 28, 24, 29, 6, 7, 30, 8, 9, 31, 10, 32, 33, 11, 34, 35, 12, 36, 37, 13, 38, 39, 14, 40, 41, 14, 42, 43, 15, 44, 45, 15, 46, 47, 48, 49, 50, 51, 17, 18, 19, 20, 21, 52, 23, 24, 22, 53, 22, 54, 55, 25, 26, 27, 56, 27, 57, 58, 59, 60, 61, 62, 63, 64 }, 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, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, double, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -9208, 10, -4 }, { 25343, 10, -4 }, { 18636, 10, -4 }, { -13776, 10, -4 }, { -26095, 10, -4 }, { -1207, 10, -4 }, { -23356, 10, -4 }, { -25036, 10, -4 }, { -35135, 10, -4 }, { -478, 10, -3 }, { -26871, 10, -4 }, { -3883, 10, -3 }, { -48903, 10, -4 }, { -1437, 10, -3 }, { -47847, 10, -4 }, { -798, 10, -4 }, { 13012, 10, -4 }, { -867, 10, -3 }, { 21743, 10, -4 }, { 1885, 10, -3 }, { -2832, 10, -4 }, { 10927, 10, -4 }, { 27617, 10, -4 }, { 24241, 10, -4 }, { 35995, 10, -4 }, { 32621, 10, -4 }, { 38496, 10, -4 }, { 34256, 10, -4 }, { 25976, 10, -4 }, { -1888, 10, -3 }, { -31294, 10, -4 }, { 5381, 10, -4 }, { 4038, 10, -4 }, { -19094, 10, -4 }, { -3304, 10, -3 }, { -19179, 10, -4 }, { -19923, 10, -4 }, { -30546, 10, -4 }, { -36511, 10, -4 }, { -9358, 10, -4 }, { 4357, 10, -4 }, { -3322, 10, -3 }, { -32712, 10, -4 }, { -43534, 10, -4 }, { -37759, 10, -4 }, { -54198, 10, -4 }, { -54882, 10, -4 }, { -9269, 10, -4 }, { -17231, 10, -4 }, { -43866, 10, -4 }, { -57832, 10, -4 }, { -19422, 10, -4 }, { 29555, 10, -4 }, { -8997, 10, -4 }, { 1547, 10, -3 }, { 40598, 10, -4 }, { 34612, 10, -4 }, { 45014, 10, -4 }, { 4138, 10, -3 }, { 28431, 10, -4 }, { 39771, 10, -4 }, { 30896, 10, -4 }, { 33532, 10, -4 }, { 18947, 10, -4 } }, y { { -821, 10, -4 }, { 1856, 10, -3 }, { -29062, 10, -4 }, { 17211, 10, -4 }, { -7672, 10, -4 }, { 26004, 10, -4 }, { 20981, 10, -4 }, { -22004, 10, -4 }, { -7066, 10, -4 }, { 40856, 10, -4 }, { 35846, 10, -4 }, { -27951, 10, -4 }, { -13053, 10, -4 }, { 4459, 10, -3 }, { -27276, 10, -4 }, { -2128, 10, -4 }, { -4083, 10, -4 }, { -111, 10, -3 }, { -522, 10, -3 }, { -5006, 10, -4 }, { -2035, 10, -4 }, { -3982, 10, -4 }, { 6198, 10, -4 }, { -17725, 10, -4 }, { 5111, 10, -4 }, { -1881, 10, -3 }, { -7391, 10, -4 }, { 22957, 10, -4 }, { -35917, 10, -4 }, { 18795, 10, -4 }, { -2354, 10, -4 }, { 23655, 10, -4 }, { 24378, 10, -4 }, { 19391, 10, -4 }, { 16033, 10, -4 }, { -22768, 10, -4 }, { -28375, 10, -4 }, { -12532, 10, -4 }, { 3258, 10, -4 }, { 43293, 10, -4 }, { 46852, 10, -4 }, { 38372, 10, -4 }, { 38007, 10, -4 }, { -22549, 10, -4 }, { -38384, 10, -4 }, { -6757, 10, -4 }, { -13049, 10, -4 }, { 43512, 10, -4 }, { 55126, 10, -4 }, { -33867, 10, -4 }, { -31006, 10, -4 }, { 95, 10, -4 }, { -6527, 10, -4 }, { -1307, 10, -4 }, { -4716, 10, -4 }, { 13963, 10, -4 }, { -28515, 10, -4 }, { -8236, 10, -4 }, { 30034, 10, -4 }, { 28105, 10, -4 }, { 1471, 10, -3 }, { -446, 10, -2 }, { -29583, 10, -4 }, { -39403, 10, -4 } }, z { { 7674, 10, -4 }, { 1958, 10, -4 }, { 2355, 10, -4 }, { 8622, 10, -4 }, { 3831, 10, -4 }, { 8397, 10, -4 }, { -275, 10, -3 }, { -1536, 10, -4 }, { 16209, 10, -4 }, { 8723, 10, -4 }, { -2395, 10, -4 }, { -433, 10, -3 }, { 1337, 10, -3 }, { -2539, 10, -4 }, { 7957, 10, -4 }, { -8446, 10, -4 }, { -9738, 10, -4 }, { -19976, 10, -4 }, { 1807, 10, -4 }, { -22374, 10, -4 }, { -32611, 10, -4 }, { -33809, 10, -4 }, { 7252, 10, -4 }, { 7458, 10, -4 }, { 18351, 10, -4 }, { 18557, 10, -4 }, { 24004, 10, -4 }, { -8261, 10, -4 }, { -7761, 10, -4 }, { 18201, 10, -4 }, { -4096, 10, -4 }, { 16819, 10, -4 }, { -1038, 10, -4 }, { -12628, 10, -4 }, { -2076, 10, -4 }, { -10734, 10, -4 }, { 5817, 10, -4 }, { 24558, 10, -4 }, { 19622, 10, -4 }, { 18389, 10, -4 }, { 7903, 10, -4 }, { -10967, 10, -4 }, { 664, 10, -3 }, { -12639, 10, -4 }, { -7513, 10, -4 }, { 6112, 10, -4 }, { 22554, 10, -4 }, { -12191, 10, -4 }, { -16, 10, -2 }, { 15771, 10, -4 }, { 5412, 10, -4 }, { -2003, 10, -3 }, { -23545, 10, -4 }, { -41523, 10, -4 }, { -43646, 10, -4 }, { 22658, 10, -4 }, { 23021, 10, -4 }, { 3265, 10, -3 }, { -3924, 10, -4 }, { -15951, 10, -4 }, { -12897, 10, -4 }, { -3283, 10, -4 }, { -12526, 10, -4 }, { -15378, 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 "00ABF6F000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 108074, 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 { 30449, 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 { "10032420 55 18189330350143193384", "10871710 139 17697838744501804784", "11421498 54 17754216168380948655", "11578080 2 17823119263854557397", "11582403 64 17050451507408555349", "12160290 23 18047216084767910321", "12422481 6 17775283889084459569", "12553582 1 18338523048777491171", "12633046 712 18048872992946130150", "12788726 201 18188225216576592299", "13009979 54 17894924992156386739", "13583140 156 17986940869801335274", "13692114 37 17977107860827974593", "13965767 371 17131829884805973546", "14178342 30 18191572078458568554", "14223421 5 18340485577990087802", "14787075 74 17974296722125550132", "15219462 58 18268980991246409766", "15439362 3 17329439848843588353", "15664445 248 18124620788070816349", "17818456 19 18117006472949450715", "17974551 9 17766254506387295786", "19315092 285 17387107927606277032", "21033648 29 17469877792951633840", "21421861 104 18334588953017491875", "21756936 100 17698992209719230360", "23419403 2 17609455609760417373", "23559900 14 18269001894467000279", "25222932 49 17906180899075713323", "3493558 16 17822831161379578925", "35225 105 18121517755898838941", "376196 1 13699258139304887751", "3797600 57 18341336707601785780", "469060 322 17698966829887266919", "484985 159 17030749371767727194", "57527293 21 17988639726787660299", "57527306 92 17841725302578002716", "6442390 28 15266500793127795038", "9841814 1 18122363512648569627" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58892, 10, -2 }, { 741, 10, -2 }, { 487, 10, -2 }, { 258, 10, -2 }, { 377, 10, -2 }, { 407, 10, -2 }, { 202, 10, -2 }, { -511, 10, -2 }, { -436, 10, -2 }, { 263, 10, -2 }, { -53, 10, -2 }, { -166, 10, -2 }, { -74, 10, -2 }, { 21, 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 { 1228029, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3339, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 5, 6, 2, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.35", "16 0.01", "18 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.28", "29 0.28", "3 -0.36", "4 0.17", "5 0.17", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15" } }, { 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 { 84, 10, -1 } }, { 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 2 acceptor", "1 3 acceptor", "6 16 17 18 20 21 22 rings", "6 19 23 24 25 26 27 rings", "6 4 6 7 10 11 14 rings", "6 5 8 9 12 13 15 rings" } } }, count { heavy-atom 29, 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 1 } } }