PC-Compounds ::= { { id { id cid 55485495 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 12, 17, 14, 5, 6, 7, 11, 14, 40, 8, 27, 28, 9, 29, 30, 11, 12, 31, 10, 32, 33, 10, 34, 35, 36, 37, 38, 39, 13, 16, 41, 15, 18, 42, 43, 17, 44, 45, 19, 46, 47, 20, 21, 22, 25, 24, 48, 23, 49, 24, 26, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, 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, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 11, bottom 12, below 31, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 19128, 10, -4 }, { -704, 10, -4 }, { 42471, 10, -4 }, { 6291, 10, -4 }, { 50113, 10, -4 }, { 46129, 10, -4 }, { 28106, 10, -4 }, { 65159, 10, -4 }, { 61044, 10, -4 }, { 69591, 10, -4 }, { 20252, 10, -4 }, { 24113, 10, -4 }, { 2444, 10, -3 }, { -3146, 10, -4 }, { -17076, 10, -4 }, { 19325, 10, -4 }, { 16239, 10, -4 }, { -27572, 10, -4 }, { -41298, 10, -4 }, { -46865, 10, -4 }, { -48459, 10, -4 }, { -59595, 10, -4 }, { -66754, 10, -4 }, { -61186, 10, -4 }, { -39389, 10, -4 }, { -80359, 10, -4 }, { 47815, 10, -4 }, { 47775, 10, -4 }, { 41136, 10, -4 }, { 43543, 10, -4 }, { 25589, 10, -4 }, { 67702, 10, -4 }, { 70644, 10, -4 }, { 63618, 10, -4 }, { 63307, 10, -4 }, { 68643, 10, -4 }, { 80156, 10, -4 }, { 23938, 10, -4 }, { 20863, 10, -4 }, { 3307, 10, -4 }, { 27919, 10, -4 }, { -19556, 10, -4 }, { -16781, 10, -4 }, { 18046, 10, -4 }, { 12134, 10, -4 }, { -27918, 10, -4 }, { -24575, 10, -4 }, { -44241, 10, -4 }, { -63976, 10, -4 }, { -66654, 10, -4 }, { -29511, 10, -4 }, { -38314, 10, -4 }, { -44633, 10, -4 }, { -796, 10, -2 }, { -85667, 10, -4 }, { -86481, 10, -4 } }, y { { -19751, 10, -4 }, { 20148, 10, -4 }, { 3466, 10, -4 }, { 8362, 10, -4 }, { -5221, 10, -4 }, { 17582, 10, -4 }, { 1601, 10, -4 }, { -3755, 10, -4 }, { 19794, 10, -4 }, { 10767, 10, -4 }, { 1175, 10, -3 }, { -12803, 10, -4 }, { -20701, 10, -4 }, { 1292, 10, -3 }, { 7866, 10, -4 }, { -33309, 10, -4 }, { -32219, 10, -4 }, { 12792, 10, -4 }, { 7542, 10, -4 }, { -3047, 10, -4 }, { 13438, 10, -4 }, { -774, 10, -3 }, { -1845, 10, -4 }, { 8744, 10, -4 }, { -9517, 10, -4 }, { -6865, 10, -4 }, { -2915, 10, -4 }, { -15804, 10, -4 }, { 24114, 10, -4 }, { 21076, 10, -4 }, { 365, 10, -3 }, { -7432, 10, -4 }, { -9967, 10, -4 }, { 30282, 10, -4 }, { 17778, 10, -4 }, { 1392, 10, -3 }, { 11751, 10, -4 }, { 11973, 10, -4 }, { 21869, 10, -4 }, { 2413, 10, -4 }, { -17759, 10, -4 }, { 11152, 10, -4 }, { -3103, 10, -4 }, { -42091, 10, -4 }, { -39035, 10, -4 }, { 23775, 10, -4 }, { 10361, 10, -4 }, { 21699, 10, -4 }, { -15999, 10, -4 }, { 1341, 10, -3 }, { -12892, 10, -4 }, { -26, 10, -2 }, { -18381, 10, -4 }, { -15155, 10, -4 }, { -10349, 10, -4 }, { 1033, 10, -4 } }, z { { 7684, 10, -4 }, { 9183, 10, -4 }, { -2202, 10, -4 }, { -9566, 10, -4 }, { 686, 10, -3 }, { -373, 10, -4 }, { -175, 10, -4 }, { 4528, 10, -4 }, { -2939, 10, -4 }, { 5887, 10, -4 }, { -8626, 10, -4 }, { -2878, 10, -4 }, { -14136, 10, -4 }, { -441, 10, -4 }, { -3749, 10, -4 }, { -10242, 10, -4 }, { 3119, 10, -4 }, { 6195, 10, -4 }, { 287, 10, -3 }, { 10042, 10, -4 }, { -7548, 10, -4 }, { 6795, 10, -4 }, { -3624, 10, -4 }, { -10796, 10, -4 }, { 21236, 10, -4 }, { -7103, 10, -4 }, { 1735, 10, -3 }, { 5281, 10, -4 }, { -7589, 10, -4 }, { 9709, 10, -4 }, { 10348, 10, -4 }, { -5495, 10, -4 }, { 11699, 10, -4 }, { -1067, 10, -4 }, { -13489, 10, -4 }, { 1635, 10, -3 }, { 3165, 10, -4 }, { -18956, 10, -4 }, { -4479, 10, -4 }, { -17245, 10, -4 }, { -23935, 10, -4 }, { -13918, 10, -4 }, { -381, 10, -3 }, { -16402, 10, -4 }, { 10424, 10, -4 }, { 601, 10, -3 }, { 16443, 10, -4 }, { -13213, 10, -4 }, { 12349, 10, -4 }, { -18947, 10, -4 }, { 17927, 10, -4 }, { 29654, 10, -4 }, { 24982, 10, -4 }, { -14208, 10, -4 }, { 1822, 10, -4 }, { -11587, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "034EA43700000003" }, { 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 { 399606, 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 { "10 15 18261106413891600776", "10835480 77 18335696088645423477", "11315181 36 18409168831679184769", "11421498 54 17274828995891955162", "11595378 159 15769497513503249331", "11719270 70 18409164411703747130", "11828422 8 14275745155006311678", "12516196 113 18131069333731892249", "12596602 18 17060345097919220955", "13402501 40 18260551129895328515", "13533116 47 18202563948141706019", "13692114 37 18129932490375259438", "13947920 75 16702014305639910647", "1454969 45 18410576210282361244", "15183329 4 15864066568505975793", "15537594 2 17775279465674287997", "15927050 60 17692533734005134140", "20771845 140 17131543965023642614", "21197605 99 18337958990538163850", "21344244 181 17274835640560219182", "21521721 280 18202002174809130608", "21623969 137 18410294709293032735", "22224240 67 18342452669138571096", "22956985 138 17827912928863176874", "23559900 14 18115587192517319017", "23572383 38 18113908143323733139", "239999 70 18270970042177724630", "249057 3 8214140755143923881", "340366 18 11242266155383534240", "4073 2 18334863788460364593", "4173938 188 17845080943599465763", "4173938 306 18043502050289739405", "4325135 7 18407757049298751484", "4340502 62 18412263934982266148", "437795 51 17917424384647920216", "5486654 2 18342462577681143332", "59755656 215 18113898247302059000", "6004065 56 18338234972277810313", "6081469 158 13695859295834498240" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51337, 10, -2 }, { 2032, 10, -2 }, { 272, 10, -2 }, { 124, 10, -2 }, { 1334, 10, -2 }, { 228, 10, -2 }, { 22, 10, -2 }, { -376, 10, -2 }, { 25, 10, -2 }, { -318, 10, -2 }, { -43, 10, -2 }, { 98, 10, -2 }, { 35, 10, -2 }, { 87, 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 { 1072541, 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 { 2927, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 175, 143, 142, 107, 39, 165, 81, 167, 122, 106, 129, 86, 102, 13, 166, 174, 141, 76, 12, 49, 138, 176, 178, 163, 59, 31, 171, 135, 50, 152, 140, 145, 11, 149, 144, 68, 137, 80, 150, 85, 131, 96, 160, 93, 123, 75, 10, 112, 118, 104, 34, 32, 90, 158, 35, 27, 46, 22, 24, 82, 91, 136, 88, 92, 109, 108, 164, 159, 147, 66, 20, 95, 65, 9, 15, 170, 62, 156, 133, 30, 127, 52, 148, 5, 94, 29, 172, 130, 14, 6, 121, 25, 84, 98, 67, 73, 173, 125, 162, 179, 139, 16, 72, 41, 113, 78, 155, 44, 120, 7, 23, 2, 169, 146, 33, 37, 43, 8, 74, 69, 100, 1, 55, 21, 154, 26, 54, 124, 53, 51, 101, 19, 117, 48, 151, 83, 79, 97, 87, 89, 132, 70, 105, 60, 17, 40, 42, 61, 134, 36, 119, 77, 99, 116, 18, 177, 168, 153, 64, 126, 45, 110, 28, 128, 57, 4, 63, 38, 58, 111, 103, 161, 115, 47, 157, 71, 114, 56 } } } } }, 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 { "30", "1 -0.28", "11 0.3", "12 -0.04", "13 -0.15", "14 0.57", "15 0.06", "16 -0.15", "17 -0.01", "18 0.14", "19 -0.14", "2 -0.57", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 0.14", "26 0.14", "3 -0.81", "4 -0.73", "40 0.37", "41 0.15", "44 0.15", "45 0.15", "48 0.15", "49 0.15", "5 0.27", "50 0.15", "6 0.27", "7 0.45" } }, { 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 { 92, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 donor", "5 1 12 13 16 17 rings", "6 19 20 21 22 23 24 rings", "6 3 5 6 8 9 10 rings" } } }, count { heavy-atom 26, 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 2 } } }