PC-Compounds ::= { { id { id cid 53347960 }, 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 }, element { s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 18, 19, 21, 21, 21, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 19, 20, 17, 21, 17, 23, 26, 22, 11, 12, 17, 18, 20, 20, 22, 35, 10, 11, 27, 28, 12, 13, 29, 30, 14, 15, 31, 16, 32, 16, 18, 33, 19, 34, 36, 37, 38, 23, 24, 25, 39, 26, 40, 41 }, order { single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -2474, 10, -3 }, { 69873, 10, -4 }, { 51722, 10, -4 }, { -65837, 10, -4 }, { -35702, 10, -4 }, { 49501, 10, -4 }, { -14771, 10, -4 }, { -38801, 10, -4 }, { 44298, 10, -4 }, { 32322, 10, -4 }, { 55533, 10, -4 }, { 35677, 10, -4 }, { 19246, 10, -4 }, { 25973, 10, -4 }, { 9412, 10, -4 }, { 12758, 10, -4 }, { 56516, 10, -4 }, { -4236, 10, -4 }, { -7661, 10, -4 }, { -26056, 10, -4 }, { 78125, 10, -4 }, { -4302, 10, -3 }, { -57706, 10, -4 }, { -65133, 10, -4 }, { -78698, 10, -4 }, { -78593, 10, -4 }, { 46091, 10, -4 }, { 43235, 10, -4 }, { 604, 10, -2 }, { 63243, 10, -4 }, { 17029, 10, -4 }, { 28232, 10, -4 }, { 516, 10, -3 }, { -1384, 10, -4 }, { -46093, 10, -4 }, { 8841, 10, -3 }, { 77792, 10, -4 }, { 74915, 10, -4 }, { -61303, 10, -4 }, { -87456, 10, -4 }, { -86332, 10, -4 } }, y { { 27988, 10, -4 }, { -12136, 10, -4 }, { -24035, 10, -4 }, { 1398, 10, -4 }, { -16812, 10, -4 }, { -1949, 10, -4 }, { 4514, 10, -4 }, { 6192, 10, -4 }, { 20768, 10, -4 }, { 13114, 10, -4 }, { 10459, 10, -4 }, { 108, 10, -4 }, { 17664, 10, -4 }, { -8656, 10, -4 }, { 8921, 10, -4 }, { -4143, 10, -4 }, { -13602, 10, -4 }, { 13319, 10, -4 }, { 26468, 10, -4 }, { 11142, 10, -4 }, { -2358, 10, -3 }, { -7131, 10, -4 }, { -9352, 10, -4 }, { -20743, 10, -4 }, { -16736, 10, -4 }, { -3181, 10, -4 }, { 29533, 10, -4 }, { 23891, 10, -4 }, { 8275, 10, -4 }, { 13878, 10, -4 }, { 27793, 10, -4 }, { -18799, 10, -4 }, { -11013, 10, -4 }, { 35119, 10, -4 }, { 13176, 10, -4 }, { -20976, 10, -4 }, { -26276, 10, -4 }, { -31971, 10, -4 }, { -30711, 10, -4 }, { -22948, 10, -4 }, { 4263, 10, -4 } }, z { { -5229, 10, -4 }, { 1535, 10, -4 }, { -559, 10, -3 }, { -195, 10, -4 }, { 2698, 10, -4 }, { 1498, 10, -4 }, { -1001, 10, -4 }, { -1418, 10, -4 }, { 8283, 10, -4 }, { 3657, 10, -4 }, { 6725, 10, -4 }, { -164, 10, -4 }, { 2962, 10, -4 }, { -4781, 10, -4 }, { -167, 10, -3 }, { -5511, 10, -4 }, { -1243, 10, -4 }, { -2514, 10, -4 }, { -4872, 10, -4 }, { -2239, 10, -4 }, { -925, 10, -4 }, { 937, 10, -4 }, { 1545, 10, -4 }, { 3617, 10, -4 }, { 3116, 10, -4 }, { 776, 10, -4 }, { 1981, 10, -4 }, { 18717, 10, -4 }, { 163, 10, -2 }, { -276, 10, -4 }, { 6183, 10, -4 }, { -7834, 10, -4 }, { -9183, 10, -4 }, { -6507, 10, -4 }, { -2658, 10, -4 }, { 1712, 10, -4 }, { -11523, 10, -4 }, { 5319, 10, -4 }, { 5281, 10, -4 }, { 4311, 10, -4 }, { -399, 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 "032E067800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 585184, 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 { 40684, 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 11672060848265600623", "10411042 1 18408886230587742205", "11524674 6 17060337435745239655", "117089 54 17912089352773553454", "11963148 33 18335976485132168434", "12166972 35 17530966899276578293", "12516196 113 18340769338432946081", "12623949 98 18130235869600264630", "12760667 363 18410292515303190133", "13248334 5 18048318039805621645", "13402501 40 18410012161023137643", "13533116 47 18272651281223954128", "13668630 136 17894910759082952787", "13673619 4 18342177756508301136", "13685833 64 18410575088958046218", "13885169 127 18410009906439743721", "14216079 64 18410292515066053615", "14294032 229 16589699060183532053", "14420673 8 18334016129752350019", "14556957 393 15357988802212222167", "15183329 4 14418129617559245647", "15419008 91 18115284774953246829", "18222031 100 17240202132043919356", "18335252 98 18410855478321127752", "18643901 69 18113621153677176903", "20028762 73 18342739607029631758", "20281389 69 11527956646710721963", "21033650 10 16733262327560214933", "21049683 271 18411984664168699780", "21130935 74 18270401710878116643", "21150785 3 16081090381230496998", "21267235 1 18412827967415203852", "21304304 249 18409451396733550543", "21623969 137 18131354115875248887", "21792934 111 18342731915011859761", "22149856 69 18342746208146205968", "22224240 67 17203325650019135647", "23522609 53 18121252884907914437", "23559900 14 18337663114799730244", "3004659 81 17749107820378879285", "3103668 31 17895464836188758413", "3178227 256 17989485221807999646", "3383291 50 18041283287823854147", "4340502 62 15195293031494432317", "439807 62 18335422344044933478", "465052 167 18343022198823699532", "5104073 3 18200868487957846944", "5718773 13 18336544928527420970", "59755656 215 18040434382440803155", "6138700 20 18334295375503844979", "636775 8 18341339886542347150" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5005, 10, -1 }, { 2272, 10, -2 }, { 285, 10, -2 }, { 73, 10, -2 }, { 1375, 10, -2 }, { 44, 10, -2 }, { -1, 10, -2 }, { -1876, 10, -2 }, { -263, 10, -2 }, { -131, 10, -2 }, { 17, 10, -2 }, { -23, 10, -2 }, { 11, 10, -2 }, { 164, 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 { 1089484, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2767, 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 { 1, 35, 15, 29, 8, 21, 38, 43, 37, 7, 33, 32, 24, 30, 13, 20, 26, 3, 34, 27, 40, 12, 14, 36, 41, 18, 19, 28, 22, 11, 42, 25, 9, 2, 31, 17, 6, 23, 39, 10, 4, 5, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.08", "10 -0.14", "11 0.3", "12 0.12", "13 -0.15", "14 -0.15", "15 0.05", "16 -0.15", "17 0.78", "18 0.17", "19 -0.11", "2 -0.43", "20 0.44", "21 0.28", "22 0.71", "23 0.05", "24 -0.15", "25 -0.15", "26 -0.01", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.37", "39 0.15", "4 -0.28", "40 0.15", "41 0.15", "5 -0.57", "6 -0.48", "7 -0.57", "8 -0.49", "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 { 66, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "5 1 7 18 19 20 rings", "5 4 23 24 25 26 rings", "5 6 9 10 11 12 rings", "6 10 12 13 14 15 16 rings" } } }, count { heavy-atom 26, 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 3 } } }