PC-Compounds ::= { { id { id cid 72076 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27 }, aid2 { 12, 14, 13, 15, 14, 15, 14, 16, 40, 15, 17, 41, 8, 9, 12, 13, 10, 28, 29, 11, 30, 31, 11, 32, 33, 34, 35, 36, 37, 38, 39, 18, 20, 19, 21, 22, 42, 23, 43, 24, 44, 25, 45, 26, 46, 27, 47, 26, 48, 27, 49, 50, 51 }, order { single, single, single, single, double, double, 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, single, single, single, double, single, double, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 1677, 10, -3 }, { -17075, 10, -4 }, { 27671, 10, -4 }, { -27148, 10, -4 }, { 3178, 10, -3 }, { -33271, 10, -4 }, { 335, 10, -4 }, { 8288, 10, -4 }, { -7668, 10, -4 }, { 12149, 10, -4 }, { 1894, 10, -4 }, { 9691, 10, -4 }, { -8865, 10, -4 }, { 25746, 10, -4 }, { -26091, 10, -4 }, { 41555, 10, -4 }, { -43487, 10, -4 }, { 46547, 10, -4 }, { -49674, 10, -4 }, { 46207, 10, -4 }, { -47379, 10, -4 }, { 5619, 10, -3 }, { -59753, 10, -4 }, { 55849, 10, -4 }, { -57457, 10, -4 }, { 6084, 10, -3 }, { -63643, 10, -4 }, { 1953, 10, -4 }, { 17069, 10, -4 }, { -11356, 10, -4 }, { -16373, 10, -4 }, { 22214, 10, -4 }, { 1223, 10, -3 }, { 6947, 10, -4 }, { -3468, 10, -4 }, { 3931, 10, -4 }, { 16818, 10, -4 }, { -3162, 10, -4 }, { -1527, 10, -3 }, { 28851, 10, -4 }, { -30946, 10, -4 }, { 43007, 10, -4 }, { -46736, 10, -4 }, { 42812, 10, -4 }, { -4305, 10, -3 }, { 60076, 10, -4 }, { -6457, 10, -3 }, { 59479, 10, -4 }, { -60498, 10, -4 }, { 68348, 10, -4 }, { -71491, 10, -4 } }, y { { 11676, 10, -4 }, { 12695, 10, -4 }, { 3187, 10, -4 }, { 1807, 10, -4 }, { -4781, 10, -4 }, { -2175, 10, -4 }, { 29008, 10, -4 }, { 3832, 10, -3 }, { 39066, 10, -4 }, { 50239, 10, -4 }, { 50724, 10, -4 }, { 20578, 10, -4 }, { 19702, 10, -4 }, { 3196, 10, -4 }, { 3767, 10, -4 }, { -14801, 10, -4 }, { -11887, 10, -4 }, { -21906, 10, -4 }, { -16786, 10, -4 }, { -17591, 10, -4 }, { -16575, 10, -4 }, { -31797, 10, -4 }, { -26372, 10, -4 }, { -27484, 10, -4 }, { -26163, 10, -4 }, { -34587, 10, -4 }, { -3106, 10, -3 }, { 41881, 10, -4 }, { 33591, 10, -4 }, { 34867, 10, -4 }, { 42709, 10, -4 }, { 48891, 10, -4 }, { 59529, 10, -4 }, { 49616, 10, -4 }, { 60267, 10, -4 }, { 14873, 10, -4 }, { 26887, 10, -4 }, { 12652, 10, -4 }, { 25567, 10, -4 }, { -3286, 10, -4 }, { 779, 10, -4 }, { -19834, 10, -4 }, { -13218, 10, -4 }, { -12514, 10, -4 }, { -13255, 10, -4 }, { -37329, 10, -4 }, { -30186, 10, -4 }, { -29667, 10, -4 }, { -29824, 10, -4 }, { -42289, 10, -4 }, { -38524, 10, -4 } }, z { { 1377, 10, -4 }, { 61, 10, -3 }, { -16847, 10, -4 }, { 18017, 10, -4 }, { 4778, 10, -4 }, { -4225, 10, -4 }, { 1824, 10, -4 }, { 11078, 10, -4 }, { -6565, 10, -4 }, { 235, 10, -3 }, { -8975, 10, -4 }, { -6994, 10, -4 }, { 9752, 10, -4 }, { -4749, 10, -4 }, { 5971, 10, -4 }, { 2818, 10, -4 }, { -3163, 10, -4 }, { 13735, 10, -4 }, { -14665, 10, -4 }, { -10035, 10, -4 }, { 9385, 10, -4 }, { 11802, 10, -4 }, { -1362, 10, -3 }, { -11967, 10, -4 }, { 10429, 10, -4 }, { -1047, 10, -4 }, { -1075, 10, -4 }, { 19306, 10, -4 }, { 15591, 10, -4 }, { -15983, 10, -4 }, { -961, 10, -4 }, { -1773, 10, -4 }, { 8143, 10, -4 }, { -18638, 10, -4 }, { -9186, 10, -4 }, { -14385, 10, -4 }, { -12433, 10, -4 }, { 15916, 10, -4 }, { 16464, 10, -4 }, { 14402, 10, -4 }, { -13675, 10, -4 }, { 23802, 10, -4 }, { -24503, 10, -4 }, { -18956, 10, -4 }, { 18718, 10, -4 }, { 20303, 10, -4 }, { -22576, 10, -4 }, { -21969, 10, -4 }, { 20193, 10, -4 }, { -2553, 10, -4 }, { -261, 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 "0001198C00000001" }, { 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 { 780813, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35522, 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 { "10319688 140 18193559093184916685", "10622 236 18341336660383142635", "11135609 149 18194660757139954077", "11497681 19 18341901758474632326", "11552529 35 17977383837908383536", "11763715 3 18263947470233311908", "12107183 9 18270979985649455265", "12166972 35 18040441005206637583", "12342043 65 17273429270672814486", "12788726 201 17900256399290385553", "13955234 65 17980764058426964185", "13968360 50 17906449188028149332", "14068700 675 18188489065133912532", "14114206 34 17531814536757922856", "14344974 204 18196087734508609654", "14429380 30 18409169883402963714", "14844126 61 18047477716478787960", "14866123 147 18266743485553403241", "14910700 183 17910383215648531816", "15250474 111 17682396949940634218", "15803439 3 16596220593843161316", "16120349 67 8286191799467280746", "17492 89 18340205314806038705", "18681886 176 14833056890590261977", "20775438 99 17832410270164105747", "20843269 155 18336261224689861882", "21133410 58 18266444585858177271", "21360442 33 18265044924746157263", "22956985 138 18411129256590382968", "23569914 152 18050531155633855951", "32027 91 18337104687737009015", "3383291 50 17763181345565799120", "44062 13 18335699404359558765", "463206 1 18334299768548741259", "5309563 4 18410853244126101255", "57634706 229 8790306902671093670", "6058803 2 18127995172699708105", "613672 6 18266436802553620098", "70251023 43 18336548338995204833", "7970288 3 18411135822714585462", "9849439 229 9079113341089529735" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52221, 10, -2 }, { 1574, 10, -2 }, { 731, 10, -2 }, { 143, 10, -2 }, { 507, 10, -2 }, { 94, 10, -1 }, { 1, 10, -2 }, { -315, 10, -1 }, { 101, 10, -2 }, { -316, 10, -2 }, { 3, 10, -1 }, { 12, 10, -2 }, { -47, 10, -2 }, { -73, 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 { 1106695, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2909, 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 "2012.02.08" }, value ivec { 1, 29, 13, 135, 36, 39, 70, 3, 55, 10, 88, 48, 102, 115, 76, 94, 27, 90, 15, 11, 89, 122, 100, 110, 117, 68, 104, 128, 9, 85, 129, 108, 75, 64, 140, 131, 14, 105, 53, 138, 80, 137, 62, 19, 87, 130, 120, 67, 95, 126, 23, 97, 65, 58, 77, 25, 86, 101, 81, 73, 112, 78, 49, 132, 74, 47, 107, 61, 133, 121, 5, 54, 35, 96, 84, 21, 116, 63, 79, 56, 69, 16, 46, 82, 38, 52, 17, 12, 139, 24, 118, 113, 106, 103, 22, 44, 40, 71, 72, 92, 83, 124, 91, 37, 136, 34, 59, 114, 45, 42, 33, 8, 51, 30, 43, 111, 109, 134, 41, 26, 60, 93, 7, 20, 99, 32, 98, 125, 66, 2, 28, 119, 31, 6, 127, 123, 4, 57, 50, 18 } } } } }, 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 { "34", "1 -0.43", "12 0.28", "13 0.28", "14 0.78", "15 0.78", "16 0.12", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.43", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.57", "4 -0.57", "40 0.37", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "51 0.15", "6 -0.55" } }, { 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 { 11, 10, 0 } }, { 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 7 8 9 10 11 rings", "6 16 18 20 22 24 26 rings", "6 17 19 21 23 25 27 rings" } } }, count { heavy-atom 27, 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 } } }