PC-Compounds ::= { { id { id cid 56642822 }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, element { 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 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, 12, 14, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37, 37, 38 }, aid2 { 22, 27, 13, 27, 6, 13, 15, 8, 27, 58, 7, 11, 39, 9, 16, 40, 10, 12, 41, 23, 42, 43, 13, 44, 45, 17, 46, 17, 47, 48, 18, 19, 22, 49, 24, 50, 51, 52, 53, 54, 55, 20, 25, 21, 26, 21, 28, 29, 56, 57, 59, 60, 61, 32, 33, 30, 62, 31, 63, 34, 64, 35, 65, 34, 66, 35, 67, 36, 68, 37, 69, 70, 71, 38, 72, 38, 73, 74 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 11, below 39, parity any, type tetrahedral }, tetrahedral { center 7, above 6, top 9, bottom 16, below 40, parity any, type tetrahedral }, tetrahedral { center 8, above 5, top 10, bottom 12, below 41, parity any, type tetrahedral }, planar { left 11, ltop 6, lbottom 46, right 17, rtop 12, rbottom 55, parity same, type planar } }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { -2027, 10, -3 }, { 1564, 10, -3 }, { -10561, 10, -4 }, { 32255, 10, -4 }, { 1218, 10, -4 }, { 40303, 10, -4 }, { 53776, 10, -4 }, { 13886, 10, -4 }, { 61881, 10, -4 }, { 22418, 10, -4 }, { 3175, 10, -3 }, { 21015, 10, -4 }, { 2312, 10, -3 }, { -42893, 10, -4 }, { 32779, 10, -4 }, { 61902, 10, -4 }, { 23308, 10, -4 }, { -44722, 10, -4 }, { -38651, 10, -4 }, { -42013, 10, -4 }, { -38287, 10, -4 }, { -32558, 10, -4 }, { 75307, 10, -4 }, { 23715, 10, -4 }, { -48629, 10, -4 }, { -35591, 10, -4 }, { -9915, 10, -4 }, { -43119, 10, -4 }, { -34747, 10, -4 }, { -49739, 10, -4 }, { -32024, 10, -4 }, { 26959, 10, -4 }, { 12051, 10, -4 }, { -47004, 10, -4 }, { -31598, 10, -4 }, { 18538, 10, -4 }, { 3628, 10, -4 }, { 6872, 10, -4 }, { 42566, 10, -4 }, { 52188, 10, -4 }, { 11515, 10, -4 }, { 63568, 10, -4 }, { 562, 10, -2 }, { 32431, 10, -4 }, { 179, 10, -2 }, { 32433, 10, -4 }, { 30516, 10, -4 }, { 14894, 10, -4 }, { -52595, 10, -4 }, { 29362, 10, -4 }, { 42927, 10, -4 }, { 56283, 10, -4 }, { 70303, 10, -4 }, { 66041, 10, -4 }, { 17627, 10, -4 }, { -30841, 10, -4 }, { -35926, 10, -4 }, { 32, 10, -3 }, { 74108, 10, -4 }, { 82257, 10, -4 }, { 79955, 10, -4 }, { -50792, 10, -4 }, { -35949, 10, -4 }, { -41055, 10, -4 }, { -34378, 10, -4 }, { -52767, 10, -4 }, { -29552, 10, -4 }, { 36013, 10, -4 }, { 8829, 10, -4 }, { -47938, 10, -4 }, { -28784, 10, -4 }, { 21058, 10, -4 }, { -5509, 10, -4 }, { 296, 10, -4 } }, y { { 17058, 10, -4 }, { 4916, 10, -4 }, { 35441, 10, -4 }, { 1592, 10, -4 }, { 21582, 10, -4 }, { 6666, 10, -4 }, { -359, 10, -4 }, { 28498, 10, -4 }, { 5582, 10, -4 }, { 24358, 10, -4 }, { 5514, 10, -4 }, { 28351, 10, -4 }, { 9436, 10, -4 }, { 9651, 10, -4 }, { -12759, 10, -4 }, { 483, 10, -4 }, { 14962, 10, -4 }, { 834, 10, -3 }, { -4464, 10, -4 }, { -4891, 10, -4 }, { -12747, 10, -4 }, { 20062, 10, -4 }, { -1246, 10, -4 }, { -20622, 10, -4 }, { 18066, 10, -4 }, { -9428, 10, -4 }, { 25641, 10, -4 }, { -8456, 10, -4 }, { -26099, 10, -4 }, { 14471, 10, -4 }, { -22882, 10, -4 }, { -33748, 10, -4 }, { -148, 10, -2 }, { 1342, 10, -4 }, { -31135, 10, -4 }, { -41052, 10, -4 }, { -22101, 10, -4 }, { -35227, 10, -4 }, { 17201, 10, -4 }, { -10961, 10, -4 }, { 39095, 10, -4 }, { 16299, 10, -4 }, { 4706, 10, -4 }, { 28748, 10, -4 }, { 28884, 10, -4 }, { -367, 10, -3 }, { 33801, 10, -4 }, { 34146, 10, -4 }, { 11814, 10, -4 }, { -14461, 10, -4 }, { -16713, 10, -4 }, { -1733, 10, -4 }, { -6541, 10, -4 }, { 10552, 10, -4 }, { 1289, 10, -3 }, { 2011, 10, -3 }, { 30042, 10, -4 }, { 13259, 10, -4 }, { -12075, 10, -4 }, { 739, 10, -4 }, { 2525, 10, -4 }, { 28202, 10, -4 }, { -3106, 10, -4 }, { -18557, 10, -4 }, { -32599, 10, -4 }, { 21901, 10, -4 }, { -27039, 10, -4 }, { -38401, 10, -4 }, { -4875, 10, -4 }, { -1224, 10, -4 }, { -41577, 10, -4 }, { -51274, 10, -4 }, { -17602, 10, -4 }, { -40919, 10, -4 } }, z { { 6032, 10, -4 }, { 2561, 10, -3 }, { 15791, 10, -4 }, { 9735, 10, -4 }, { 1386, 10, -4 }, { -1578, 10, -4 }, { -3483, 10, -4 }, { 173, 10, -3 }, { -15123, 10, -4 }, { 13804, 10, -4 }, { -1391, 10, -3 }, { -11904, 10, -4 }, { 16865, 10, -4 }, { 9003, 10, -4 }, { 12595, 10, -4 }, { 9451, 10, -4 }, { -18265, 10, -4 }, { -605, 10, -3 }, { 12802, 10, -4 }, { -10209, 10, -4 }, { 1358, 10, -4 }, { 12745, 10, -4 }, { -17312, 10, -4 }, { 3572, 10, -4 }, { -15111, 10, -4 }, { 25369, 10, -4 }, { 8441, 10, -4 }, { -23551, 10, -4 }, { 2428, 10, -4 }, { -28555, 10, -4 }, { 26441, 10, -4 }, { 143, 10, -4 }, { -1384, 10, -4 }, { -32735, 10, -4 }, { 15081, 10, -4 }, { -8243, 10, -4 }, { -9769, 10, -4 }, { -13199, 10, -4 }, { 227, 10, -4 }, { -5854, 10, -4 }, { 3473, 10, -4 }, { -13489, 10, -4 }, { -24456, 10, -4 }, { 13391, 10, -4 }, { 2276, 10, -3 }, { -1971, 10, -3 }, { -11243, 10, -4 }, { -18959, 10, -4 }, { 13633, 10, -4 }, { 22883, 10, -4 }, { 12233, 10, -4 }, { 18549, 10, -4 }, { 9227, 10, -4 }, { 1077, 10, -3 }, { -27308, 10, -4 }, { 23576, 10, -4 }, { 9688, 10, -4 }, { -4342, 10, -4 }, { -18352, 10, -4 }, { -9102, 10, -4 }, { -26483, 10, -4 }, { -11921, 10, -4 }, { 34172, 10, -4 }, { -2693, 10, -3 }, { -6251, 10, -4 }, { -35884, 10, -4 }, { 36174, 10, -4 }, { 3947, 10, -4 }, { 1355, 10, -4 }, { -43256, 10, -4 }, { 1616, 10, -3 }, { -10906, 10, -4 }, { -13542, 10, -4 }, { -19703, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03604D0600000001" }, { 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 { 1133048, 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 { 45834, 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 { "10675989 125 17323506394151902477", "11007060 377 17774717684131799872", "11135926 11 18337399248961560396", "11479125 193 16735536328218259036", "11513181 2 17702385044155774094", "11828532 37 15121796280569120895", "13690498 29 17604436331006430131", "15001296 14 17974851979676454195", "16067689 391 17628662772919476542", "17809404 112 18335981987185033199", "19311894 1 18058734752773696182", "20764821 26 18269844284009732707", "20775530 9 17981046306186200802", "22393880 68 17531244014735168105", "354706 35 18337662036689112455", "46939830 39 17675925391807889756" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 75445, 10, -2 }, { 1382, 10, -2 }, { 436, 10, -2 }, { 276, 10, -2 }, { 96, 10, -1 }, { 206, 10, -2 }, { 56, 10, -2 }, { -121, 10, -2 }, { 592, 10, -2 }, { -31, 10, -2 }, { -36, 10, -2 }, { -3, 10, 0 }, { -26, 10, -2 }, { 159, 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 { 162953, 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 { 4105, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 132, 81, 20, 107, 68, 104, 89, 49, 64, 10, 105, 99, 114, 37, 58, 85, 79, 18, 131, 101, 139, 90, 116, 102, 94, 55, 76, 40, 43, 134, 61, 13, 46, 123, 93, 3, 80, 42, 111, 14, 72, 87, 11, 138, 51, 41, 126, 125, 118, 53, 66, 2, 17, 136, 77, 115, 21, 119, 5, 35, 117, 91, 36, 67, 95, 120, 98, 47, 34, 74, 56, 19, 48, 22, 73, 50, 69, 16, 109, 135, 75, 130, 6, 128, 7, 92, 129, 29, 96, 60, 32, 133, 88, 84, 38, 33, 112, 54, 63, 113, 83, 124, 103, 106, 137, 8, 59, 4, 78, 127, 86, 23, 82, 52, 15, 122, 39, 45, 25, 140, 100, 9, 62, 70, 108, 110, 141, 71, 65, 24, 57, 30, 12, 26, 44, 31, 28, 121, 27, 97 } } } } }, 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 { "48", "1 -0.43", "10 0.06", "11 -0.29", "12 0.14", "13 0.57", "14 0.29", "15 0.44", "17 -0.29", "18 -0.14", "19 -0.14", "2 -0.57", "22 0.28", "24 -0.14", "25 -0.15", "26 -0.15", "27 0.78", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "4 -0.66", "46 0.15", "5 -0.73", "55 0.15", "58 0.37", "6 0.44", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "8 0.3" } }, { 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 { 102, 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 16 hydrophobe", "1 2 acceptor", "1 23 hydrophobe", "1 3 acceptor", "1 5 donor", "5 14 18 19 20 21 rings", "6 18 20 25 28 30 34 rings", "6 19 21 26 29 31 35 rings", "6 24 32 33 36 37 38 rings" } } }, count { heavy-atom 38, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }