PC-Compounds ::= { { id { id cid 60479731 }, 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 { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 30, 30, 30, 31, 31, 31 }, aid2 { 22, 23, 16, 27, 30, 29, 31, 12, 16, 42, 21, 23, 8, 9, 12, 32, 10, 33, 34, 11, 35, 36, 11, 37, 38, 39, 40, 13, 41, 14, 15, 18, 43, 19, 44, 17, 21, 45, 46, 20, 47, 20, 48, 49, 22, 50, 24, 25, 26, 27, 51, 28, 52, 29, 29, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 5, top 7, bottom 13, below 41, 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, 57, 58, 59 }, conformers { { x { { -22968, 10, -4 }, { 29464, 10, -4 }, { -36573, 10, -4 }, { -62217, 10, -4 }, { 24053, 10, -4 }, { -985, 10, -3 }, { 38831, 10, -4 }, { 50673, 10, -4 }, { 44286, 10, -4 }, { 56493, 10, -4 }, { 5228, 10, -3 }, { 34131, 10, -4 }, { 29191, 10, -4 }, { 15752, 10, -4 }, { 38084, 10, -4 }, { 22594, 10, -4 }, { 11268, 10, -4 }, { 11207, 10, -4 }, { 33538, 10, -4 }, { 201, 10, -2 }, { -2131, 10, -4 }, { -7567, 10, -4 }, { -21054, 10, -4 }, { -31651, 10, -4 }, { -29022, 10, -4 }, { -4452, 10, -3 }, { -39262, 10, -4 }, { -5476, 10, -3 }, { -52132, 10, -4 }, { -23163, 10, -4 }, { -75074, 10, -4 }, { 30575, 10, -4 }, { 47788, 10, -4 }, { 5824, 10, -3 }, { 50951, 10, -4 }, { 36387, 10, -4 }, { 67378, 10, -4 }, { 5242, 10, -3 }, { 46033, 10, -4 }, { 6091, 10, -3 }, { 42603, 10, -4 }, { 17438, 10, -4 }, { 8623, 10, -4 }, { 48569, 10, -4 }, { 13702, 10, -4 }, { 10771, 10, -4 }, { 75, 10, -3 }, { 40458, 10, -4 }, { 16562, 10, -4 }, { -3392, 10, -4 }, { -1885, 10, -3 }, { -47286, 10, -4 }, { -64517, 10, -4 }, { -22842, 10, -4 }, { -20212, 10, -4 }, { -16161, 10, -4 }, { -81862, 10, -4 }, { -74989, 10, -4 }, { -79048, 10, -4 } }, y { { -32236, 10, -4 }, { -29589, 10, -4 }, { 27531, 10, -4 }, { 20061, 10, -4 }, { -9361, 10, -4 }, { -16634, 10, -4 }, { 9985, 10, -4 }, { 17659, 10, -4 }, { 5251, 10, -4 }, { 25105, 10, -4 }, { 17183, 10, -4 }, { -1389, 10, -4 }, { 3389, 10, -4 }, { 6701, 10, -4 }, { 4476, 10, -4 }, { -22948, 10, -4 }, { -28761, 10, -4 }, { 111, 10, -2 }, { 8874, 10, -4 }, { 12187, 10, -4 }, { -27891, 10, -4 }, { -37449, 10, -4 }, { -17831, 10, -4 }, { -8028, 10, -4 }, { 5187, 10, -4 }, { -11774, 10, -4 }, { 14655, 10, -4 }, { -2306, 10, -4 }, { 10909, 10, -4 }, { 30534, 10, -4 }, { 15409, 10, -4 }, { 17016, 10, -4 }, { 24619, 10, -4 }, { 10815, 10, -4 }, { -3369, 10, -4 }, { 2386, 10, -4 }, { 25975, 10, -4 }, { 35267, 10, -4 }, { 23461, 10, -4 }, { 1396, 10, -3 }, { -8147, 10, -4 }, { -4609, 10, -4 }, { 6107, 10, -4 }, { 1883, 10, -4 }, { -39246, 10, -4 }, { -23718, 10, -4 }, { 1371, 10, -3 }, { 971, 10, -3 }, { 15617, 10, -4 }, { -46937, 10, -4 }, { 7637, 10, -4 }, { -21931, 10, -4 }, { -5935, 10, -4 }, { 41191, 10, -4 }, { 25077, 10, -4 }, { 29014, 10, -4 }, { 23995, 10, -4 }, { 11839, 10, -4 }, { 794, 10, -3 } }, z { { 6855, 10, -4 }, { 2219, 10, -4 }, { -8918, 10, -4 }, { -1225, 10, -4 }, { -7794, 10, -4 }, { -9043, 10, -4 }, { -10017, 10, -4 }, { -422, 10, -3 }, { -23452, 10, -4 }, { -16196, 10, -4 }, { -28586, 10, -4 }, { -112, 10, -3 }, { 12402, 10, -4 }, { 14145, 10, -4 }, { 23094, 10, -4 }, { -5499, 10, -4 }, { -13742, 10, -4 }, { 26576, 10, -4 }, { 35527, 10, -4 }, { 37268, 10, -4 }, { -6925, 10, -4 }, { 14, 10, -2 }, { -2272, 10, -4 }, { -2015, 10, -4 }, { -5624, 10, -4 }, { 1847, 10, -4 }, { -5374, 10, -4 }, { 21, 10, -2 }, { -1512, 10, -4 }, { -12739, 10, -4 }, { 2839, 10, -4 }, { -11857, 10, -4 }, { 3715, 10, -4 }, { -191, 10, -4 }, { -2217, 10, -3 }, { -30466, 10, -4 }, { -15429, 10, -4 }, { -16733, 10, -4 }, { -35045, 10, -4 }, { -34497, 10, -4 }, { 718, 10, -4 }, { -13874, 10, -4 }, { 5968, 10, -4 }, { 21914, 10, -4 }, { -15856, 10, -4 }, { -23471, 10, -4 }, { 27921, 10, -4 }, { 43855, 10, -4 }, { 46946, 10, -4 }, { 446, 10, -3 }, { -8502, 10, -4 }, { 4509, 10, -4 }, { 5144, 10, -4 }, { -15236, 10, -4 }, { -21766, 10, -4 }, { -4452, 10, -4 }, { 2497, 10, -4 }, { 13194, 10, -4 }, { -4118, 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 "039AD8F300000001" }, { 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 { 908239, 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 { 45678, 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 { "10670039 82 18337676433424224486", "11049842 53 18335125493692491426", "11966995 178 17417810613866958809", "1200032 147 18040731263654660036", "12166972 35 18051695434287539478", "12596602 18 17022904583825742827", "12717326 135 18128233758016605496", "12788726 201 17680146566938908899", "13402501 40 18272643537387142571", "13726171 33 18262530319397810472", "13947920 24 18269851963606988880", "14114206 34 17416712205338870448", "14114211 68 18270135534115945951", "14114211 80 18201175298898767127", "14341114 328 17023465381990045062", "14347329 18 18410859897114306162", "14537116 161 17346319229251348065", "14931854 50 17703523120189138536", "15001296 14 18043535121016089052", "15238133 3 18342168990880924866", "15297060 5 18341345460322966700", "15403338 16 16370997486966283877", "16067690 210 17748828492865107425", "17921350 177 17026537202766830908", "18608769 82 18198068169449932059", "19053607 189 18337665330913288205", "20511986 3 17531236313885076708", "21033648 29 18130500941774858067", "21223535 225 16414931759223807139", "22393880 68 17560516317096234175", "23536364 44 17416989256583602992", "23559900 14 18048029680142904887", "25019877 29 13312224742164209772", "27425 322 17241057590211862204", "3298306 158 18201145599173671459", "5081480 168 16484748703636641776", "508706 21 17985538098795850927", "513532 50 16343691128501470450", "5252454 2 18272367585601484279", "7808743 9 18336269058235027462", "9849439 229 18340194288807325451" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61424, 10, -2 }, { 1442, 10, -2 }, { 406, 10, -2 }, { 286, 10, -2 }, { 1262, 10, -2 }, { 276, 10, -2 }, { 275, 10, -2 }, { -125, 10, -1 }, { -425, 10, -2 }, { 199, 10, -2 }, { -133, 10, -2 }, { -616, 10, -2 }, { -188, 10, -2 }, { 8, 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 { 13063, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3456, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 94, 84, 53, 149, 123, 51, 10, 118, 134, 87, 23, 46, 97, 75, 121, 8, 33, 37, 98, 5, 96, 19, 28, 107, 42, 131, 152, 108, 67, 124, 18, 17, 40, 85, 64, 117, 55, 77, 66, 44, 100, 48, 130, 125, 103, 36, 61, 135, 109, 43, 132, 92, 9, 56, 120, 143, 133, 62, 27, 128, 54, 95, 38, 115, 122, 76, 101, 105, 138, 147, 139, 141, 126, 71, 20, 113, 137, 41, 68, 81, 106, 13, 73, 50, 154, 82, 57, 110, 2, 153, 104, 58, 74, 59, 22, 69, 148, 142, 112, 25, 31, 14, 150, 52, 119, 65, 45, 80, 83, 86, 11, 144, 30, 24, 34, 4, 91, 15, 70, 78, 151, 102, 63, 3, 89, 114, 29, 116, 88, 6, 90, 140, 60, 99, 145, 72, 129, 146, 21, 26, 32, 47, 16, 12, 136, 93, 39, 35, 127, 79, 49, 7, 111 } } } } }, 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 { "36", "1 -0.08", "12 0.44", "13 -0.14", "14 -0.15", "15 -0.15", "16 0.57", "17 0.24", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.05", "22 -0.11", "23 0.33", "24 0.05", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "29 0.08", "3 -0.36", "30 0.28", "31 0.28", "4 -0.36", "42 0.37", "43 0.15", "44 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.57" } }, { 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 { 1, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 1 6 21 22 23 rings", "5 7 8 9 10 11 rings", "6 13 14 15 18 19 20 rings", "6 24 25 26 27 28 29 rings" } } }, count { heavy-atom 31, 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 } } }