PC-Compounds ::= { { id { id cid 46261378 }, 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 }, element { o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32 }, aid2 { 14, 15, 22, 7, 8, 12, 16, 18, 22, 13, 21, 49, 9, 33, 34, 10, 35, 36, 11, 37, 38, 11, 39, 40, 41, 42, 13, 14, 15, 15, 17, 43, 44, 19, 45, 46, 20, 47, 48, 20, 24, 25, 23, 50, 51, 26, 29, 30, 27, 52, 28, 53, 31, 32, 28, 54, 55, 31, 56, 32, 57, 58, 59 }, order { double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 27208, 10, -4 }, { 26356, 10, -4 }, { -3404, 10, -3 }, { 34655, 10, -4 }, { -34723, 10, -4 }, { 33696, 10, -4 }, { 24507, 10, -4 }, { 46804, 10, -4 }, { 30578, 10, -4 }, { 5317, 10, -3 }, { 43132, 10, -4 }, { 32422, 10, -4 }, { 32041, 10, -4 }, { 2908, 10, -3 }, { 28667, 10, -4 }, { -49313, 10, -4 }, { -53842, 10, -4 }, { -278, 10, -2 }, { -47068, 10, -4 }, { -34605, 10, -4 }, { 28916, 10, -4 }, { -28386, 10, -4 }, { 14058, 10, -4 }, { -52955, 10, -4 }, { -28408, 10, -4 }, { -1373, 10, -3 }, { -46663, 10, -4 }, { -34416, 10, -4 }, { 8148, 10, -4 }, { 6074, 10, -4 }, { -5746, 10, -4 }, { -782, 10, -3 }, { 20647, 10, -4 }, { 15953, 10, -4 }, { 54102, 10, -4 }, { 44278, 10, -4 }, { 23195, 10, -4 }, { 33158, 10, -4 }, { 61798, 10, -4 }, { 56897, 10, -4 }, { 47713, 10, -4 }, { 40405, 10, -4 }, { -52687, 10, -4 }, { -53672, 10, -4 }, { -64726, 10, -4 }, { -51374, 10, -4 }, { -27486, 10, -4 }, { -17519, 10, -4 }, { 34735, 10, -4 }, { 31874, 10, -4 }, { 33807, 10, -4 }, { -62493, 10, -4 }, { -18822, 10, -4 }, { -51315, 10, -4 }, { -2952, 10, -3 }, { 14238, 10, -4 }, { 10527, 10, -4 }, { -1025, 10, -3 }, { -13951, 10, -4 } }, y { { 22042, 10, -4 }, { -5241, 10, -4 }, { -32634, 10, -4 }, { 9304, 10, -4 }, { -12439, 10, -4 }, { -20835, 10, -4 }, { 17228, 10, -4 }, { 6371, 10, -4 }, { 30364, 10, -4 }, { 19369, 10, -4 }, { 27925, 10, -4 }, { 4004, 10, -4 }, { -8131, 10, -4 }, { 10984, 10, -4 }, { -2214, 10, -4 }, { -11639, 10, -4 }, { 1316, 10, -4 }, { -1538, 10, -4 }, { 13269, 10, -4 }, { 11889, 10, -4 }, { -26911, 10, -4 }, { -23449, 10, -4 }, { -26016, 10, -4 }, { 25945, 10, -4 }, { 23205, 10, -4 }, { -24338, 10, -4 }, { 37127, 10, -4 }, { 35754, 10, -4 }, { -19489, 10, -4 }, { -31706, 10, -4 }, { -18651, 10, -4 }, { -30867, 10, -4 }, { 11479, 10, -4 }, { 1941, 10, -3 }, { 895, 10, -4 }, { -39, 10, -4 }, { 35895, 10, -4 }, { 36625, 10, -4 }, { 17118, 10, -4 }, { 25066, 10, -4 }, { 37499, 10, -4 }, { 22874, 10, -4 }, { -12103, 10, -4 }, { -20209, 10, -4 }, { 2195, 10, -4 }, { 1117, 10, -4 }, { -4404, 10, -4 }, { -635, 10, -4 }, { -27555, 10, -4 }, { -37473, 10, -4 }, { -22249, 10, -4 }, { 27165, 10, -4 }, { 22284, 10, -4 }, { 46908, 10, -4 }, { 4446, 10, -3 }, { -15005, 10, -4 }, { -36872, 10, -4 }, { -13532, 10, -4 }, { -35337, 10, -4 } }, z { { -22561, 10, -4 }, { -36229, 10, -4 }, { 12739, 10, -4 }, { 6071, 10, -4 }, { 965, 10, -4 }, { -9086, 10, -4 }, { 13022, 10, -4 }, { 13675, 10, -4 }, { 17914, 10, -4 }, { 18561, 10, -4 }, { 26262, 10, -4 }, { -5809, 10, -4 }, { -11887, 10, -4 }, { -18204, 10, -4 }, { -24816, 10, -4 }, { 1093, 10, -4 }, { 7715, 10, -4 }, { -6079, 10, -4 }, { 154, 10, -3 }, { -4834, 10, -4 }, { 3145, 10, -4 }, { 6823, 10, -4 }, { 4096, 10, -4 }, { 2588, 10, -4 }, { -10332, 10, -4 }, { 5887, 10, -4 }, { -2875, 10, -4 }, { -9356, 10, -4 }, { 14916, 10, -4 }, { -5826, 10, -4 }, { 15811, 10, -4 }, { -4929, 10, -4 }, { 21529, 10, -4 }, { 6509, 10, -4 }, { 7581, 10, -4 }, { 2221, 10, -3 }, { 23823, 10, -4 }, { 9279, 10, -4 }, { 24927, 10, -4 }, { 9956, 10, -4 }, { 2898, 10, -3 }, { 35609, 10, -4 }, { -9337, 10, -4 }, { 6326, 10, -4 }, { 6758, 10, -4 }, { 18401, 10, -4 }, { -1666, 10, -3 }, { -2477, 10, -4 }, { -16672, 10, -4 }, { 3351, 10, -4 }, { 11784, 10, -4 }, { 7658, 10, -4 }, { -15381, 10, -4 }, { -2064, 10, -4 }, { -13622, 10, -4 }, { 2272, 10, -3 }, { -14287, 10, -4 }, { 24275, 10, -4 }, { -12712, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C1E48200000002" }, { 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 { 925142, 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 { 55846, 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 { "10439779 11 17614830825951023923", "10764073 3 18193532534093504594", "11720765 8 17557996039494087222", "11828422 8 17416089907675053162", "12422481 6 17678155136768823488", "12633257 1 16660638604886877866", "12788726 201 17826811522362642397", "12925494 130 17830454982498316109", "12978246 48 18114186315470489149", "13402501 40 18199461232927130944", "13617811 41 18259702320690388925", "13642711 20 18060696191090563507", "14251757 17 18273216408556898801", "14347329 18 18188789334887614628", "14739800 52 18263064600549799355", "14950920 106 15140963959032990081", "15082195 135 17981300328591714503", "15297060 5 18192179068579069852", "15968369 153 18339930407003226171", "20764821 26 17975983381605364293", "21987440 362 18120356675941618728", "24941158 1 17418106399062575340", "338550 245 17969515822324633045", "463206 1 17405716878349444656", "469060 322 17974026216975544019", "508180 173 18194984958403975442", "508706 21 18408606976366878159", "550186 7 17982163728323804372", "550186 83 16516534261724712348", "5895379 119 18187368783049944604", "5951187 136 17772471192391452301" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62599, 10, -2 }, { 1225, 10, -2 }, { 514, 10, -2 }, { 234, 10, -2 }, { 667, 10, -2 }, { 41, 10, -2 }, { 126, 10, -2 }, { 963, 10, -2 }, { -249, 10, -2 }, { 196, 10, -2 }, { -124, 10, -2 }, { -387, 10, -2 }, { 89, 10, -2 }, { 353, 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 { 1366006, 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 { 3359, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 115, 51, 45, 21, 106, 53, 77, 73, 1, 55, 74, 83, 64, 110, 114, 67, 33, 70, 63, 4, 99, 71, 62, 34, 25, 113, 119, 58, 60, 16, 105, 95, 61, 79, 98, 24, 69, 109, 88, 43, 49, 27, 89, 104, 31, 86, 107, 121, 112, 94, 103, 36, 66, 13, 85, 23, 54, 20, 72, 96, 123, 117, 30, 12, 42, 84, 52, 102, 35, 100, 75, 44, 93, 59, 97, 57, 56, 6, 48, 37, 82, 68, 101, 92, 120, 19, 76, 10, 111, 38, 50, 91, 5, 47, 40, 46, 78, 80, 11, 81, 116, 124, 22, 9, 17, 87, 29, 28, 122, 32, 118, 14, 15, 108, 8, 39, 26, 90, 3, 65, 18, 41, 7 } } } } }, 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 { "38", "1 -0.57", "12 0.03", "13 0.03", "14 0.64", "15 0.64", "16 0.3", "17 0.14", "18 0.44", "19 -0.14", "2 -0.57", "20 -0.14", "21 0.51", "22 0.54", "23 -0.14", "24 -0.15", "25 -0.15", "26 0.09", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "4 -0.84", "49 0.4", "5 -0.66", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.87", "7 0.37", "8 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 { 8, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 cation", "1 6 donor", "4 12 13 14 15 rings", "6 19 20 24 25 27 28 rings", "6 23 26 29 30 31 32 rings", "6 4 7 8 9 10 11 rings", "6 5 16 17 18 19 20 rings" } } }, count { heavy-atom 32, 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 } } }