PC-Compounds ::= { { id { id cid 46907733 }, 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 { s, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 21 }, aid2 { 12, 13, 11, 9, 10, 12, 11, 31, 32, 12, 14, 7, 8, 11, 22, 9, 23, 24, 10, 25, 26, 27, 28, 29, 30, 14, 15, 33, 16, 17, 19, 34, 20, 35, 19, 20, 21, 36, 37, 38, 39, 40 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 5523, 10, -4 }, { -49475, 10, -4 }, { -19377, 10, -4 }, { -62464, 10, -4 }, { -2919, 10, -4 }, { -44556, 10, -4 }, { -39135, 10, -4 }, { -33216, 10, -4 }, { -29958, 10, -4 }, { -24235, 10, -4 }, { -52275, 10, -4 }, { -6569, 10, -4 }, { 16685, 10, -4 }, { 10415, 10, -4 }, { 30295, 10, -4 }, { 40801, 10, -4 }, { 32964, 10, -4 }, { 56646, 10, -4 }, { 53977, 10, -4 }, { 46139, 10, -4 }, { 70734, 10, -4 }, { -51272, 10, -4 }, { -47439, 10, -4 }, { -33468, 10, -4 }, { -27215, 10, -4 }, { -37354, 10, -4 }, { -35723, 10, -4 }, { -25918, 10, -4 }, { -16455, 10, -4 }, { -30126, 10, -4 }, { -68355, 10, -4 }, { -64484, 10, -4 }, { 15103, 10, -4 }, { 38913, 10, -4 }, { 24947, 10, -4 }, { 62078, 10, -4 }, { 48095, 10, -4 }, { 77053, 10, -4 }, { 71348, 10, -4 }, { 74811, 10, -4 } }, y { { -1333, 10, -4 }, { 14397, 10, -4 }, { -11049, 10, -4 }, { 17892, 10, -4 }, { -16599, 10, -4 }, { 1844, 10, -4 }, { -918, 10, -3 }, { 8976, 10, -4 }, { -18791, 10, -4 }, { -1107, 10, -4 }, { 11851, 10, -4 }, { -10491, 10, -4 }, { -5824, 10, -4 }, { -13909, 10, -4 }, { -1127, 10, -4 }, { -10272, 10, -4 }, { 12563, 10, -4 }, { 7962, 10, -4 }, { -5729, 10, -4 }, { 17107, 10, -4 }, { 12818, 10, -4 }, { -2816, 10, -4 }, { -14778, 10, -4 }, { -4798, 10, -4 }, { 14892, 10, -4 }, { 16044, 10, -4 }, { -242, 10, -2 }, { -26369, 10, -4 }, { 419, 10, -3 }, { -6321, 10, -4 }, { 24888, 10, -4 }, { 15693, 10, -4 }, { -18178, 10, -4 }, { -20981, 10, -4 }, { 19879, 10, -4 }, { -12951, 10, -4 }, { 27796, 10, -4 }, { 5917, 10, -4 }, { 2256, 10, -3 }, { 13778, 10, -4 } }, z { { 10405, 10, -4 }, { -16972, 10, -4 }, { 7782, 10, -4 }, { 1695, 10, -4 }, { -8672, 10, -4 }, { 275, 10, -3 }, { -643, 10, -3 }, { 10222, 10, -4 }, { 1191, 10, -4 }, { 1739, 10, -3 }, { -5283, 10, -4 }, { 2381, 10, -4 }, { -1817, 10, -4 }, { -11064, 10, -4 }, { -1236, 10, -4 }, { -494, 10, -4 }, { -142, 10, -3 }, { -118, 10, -4 }, { 64, 10, -4 }, { -861, 10, -4 }, { 483, 10, -4 }, { 10086, 10, -4 }, { -109, 10, -2 }, { -14752, 10, -4 }, { 3181, 10, -4 }, { 17514, 10, -4 }, { 8797, 10, -4 }, { -5617, 10, -4 }, { 22944, 10, -4 }, { 25053, 10, -4 }, { -2698, 10, -4 }, { 11396, 10, -4 }, { -19837, 10, -4 }, { -322, 10, -4 }, { -2093, 10, -4 }, { 627, 10, -4 }, { -1049, 10, -4 }, { 6177, 10, -4 }, { 5454, 10, -4 }, { -9629, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "02CBC15500000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 54124, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30447, 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 { "10014705 185 18408888447027652603", "10291535 26 18409453574951648817", "10763959 59 18335706061617429012", "11036077 4 14634877465866687889", "11089746 13 18334570257135602166", "117890 112 18334576845699817270", "12107183 9 17907866106898253626", "12236239 1 18271526485746178954", "12403259 415 17988920132259245539", "12507557 5 18410299150204859753", "12596602 18 17749110015017471488", "12633257 1 13551485747857964561", "13103583 49 12324251516584315925", "13167372 99 18408039602898036728", "13288520 33 10303816484270649779", "13402501 40 18333729087717633477", "13583140 156 18261120719815702098", "13740256 8 9079116661146793830", "1420 363 10592043566008300600", "14251764 30 9583515412686198765", "14251764 38 18334019375714164404", "14350574 20 10735878370129326922", "14950920 106 12902132842322111197", "15183329 4 18343582927872944280", "15188451 53 16009604619185890547", "15209289 33 8934999261452911293", "15238133 3 16371017247915251375", "15510800 12 12390638998199663981", "15527383 91 12757157882880710679", "15716309 27 8286199452671500513", "17780758 139 12612746917829472943", "1813 80 8646487470101032491", "18222031 100 14548736201397135978", "18335252 98 18342462556691869747", "193927 3 10519986001929687745", "19489759 90 18186801426101342491", "200 152 16487536936175728243", "20157964 124 18342460296446886710", "20281389 69 18114179726594874965", "20511986 3 18201426009309741946", "20621476 21 12535336952769908933", "20645477 56 18260833679146794699", "21033648 29 18262231222317529384", "21054139 6 13398631649907384060", "21150785 3 13758071927118571048", "21403212 168 13695861507689940129", "21637258 2 11023823946704241681", "21709351 56 18271524303211423612", "22950370 63 8070027770190852166", "23402539 116 18410571803334555606", "23402655 69 18060700572231583407", "23559900 14 17704066343637117616", "23622692 88 14562536176253612923", "2767999 5 18273214201154750264", "2838139 119 18410005533487939821", "2916195 48 18186520982412394961", "29717793 49 17489594424718379998", "300161 21 18411418423541667082", "314173 85 15430032171613922302", "314194 84 10809344468384685392", "33382 64 9871752399008863684", "351380 180 18408887338841687608", "351380 3 10881399850588341352", "4073 2 17895481431446036770", "4325135 7 18342738546921087903", "5104073 3 17822007618595932746", "5385378 56 16443623485175534481", "542803 24 17022906756794416310", "5718773 13 8862355628356357857", "59682541 35 18041010536231156681", "5969126 39 18267020756000256671", "59755656 520 17385441029440368435", "633830 44 17749389316851700850", "9862886 166 12175616300330710076" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41521, 10, -2 }, { 1605, 10, -2 }, { 185, 10, -2 }, { 113, 10, -2 }, { 642, 10, -2 }, { 8, 10, -2 }, { 7, 10, -2 }, { 935, 10, -2 }, { -186, 10, -2 }, { -74, 10, -2 }, { -32, 10, -2 }, { -124, 10, -2 }, { 6, 10, -2 }, { 45, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 87631, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 235, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 74, 62, 87, 98, 39, 34, 56, 86, 88, 78, 11, 64, 43, 112, 90, 47, 32, 103, 76, 67, 101, 82, 28, 24, 60, 31, 22, 41, 95, 117, 38, 40, 30, 54, 116, 50, 36, 65, 37, 25, 59, 77, 10, 23, 85, 106, 19, 46, 29, 97, 72, 35, 80, 18, 108, 81, 92, 71, 102, 107, 105, 55, 84, 8, 27, 58, 114, 111, 115, 33, 68, 52, 26, 91, 110, 69, 4, 17, 109, 21, 93, 14, 113, 63, 20, 13, 53, 3, 66, 89, 7, 104, 48, 1, 44, 16, 99, 45, 73, 94, 79, 15, 75, 83, 49, 42, 70, 100, 2, 57, 96, 61, 6, 12, 9, 51 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "26", "1 -0.08", "10 0.37", "11 0.57", "12 0.46", "13 -0.01", "14 0.08", "15 0.05", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.14", "3 -0.82", "31 0.37", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.8", "5 -0.57", "6 0.06", "9 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 42, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "6", "1 2 acceptor", "1 4 donor", "3 3 5 12 cation", "5 1 5 12 13 14 rings", "6 15 16 17 18 19 20 rings", "6 3 6 7 8 9 10 rings" } } }, count { heavy-atom 21, 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 2 } } }