PC-Compounds ::= { { id { id cid 46368516 }, 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 }, element { s, s, o, o, o, o, 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, 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, 1, 1, 2, 2, 2, 2, 3, 3, 6, 6, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 33, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37 }, aid2 { 4, 5, 13, 15, 7, 8, 12, 28, 17, 18, 19, 35, 32, 36, 33, 37, 12, 17, 46, 16, 17, 16, 18, 22, 20, 21, 38, 19, 26, 24, 39, 25, 40, 27, 41, 24, 25, 31, 42, 43, 27, 44, 45, 29, 30, 32, 47, 34, 48, 49, 50, 51, 33, 34, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, order { double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop -1, lbottom 12, right 17, rtop 13, rbottom 3, parity opposite, 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 }, conformers { { x { { -24692, 10, -4 }, { 17275, 10, -4 }, { 14684, 10, -4 }, { -23284, 10, -4 }, { -31434, 10, -4 }, { 3882, 10, -3 }, { 31158, 10, -4 }, { 7019, 10, -4 }, { 28449, 10, -4 }, { 1765, 10, -4 }, { 2893, 10, -4 }, { 16099, 10, -4 }, { -9274, 10, -4 }, { 3875, 10, -4 }, { -33447, 10, -4 }, { -876, 10, -3 }, { 2765, 10, -4 }, { 15315, 10, -4 }, { 27719, 10, -4 }, { -40711, 10, -4 }, { -33059, 10, -4 }, { 4912, 10, -4 }, { -47199, 10, -4 }, { -47585, 10, -4 }, { -39934, 10, -4 }, { 28665, 10, -4 }, { 1729, 10, -3 }, { 12692, 10, -4 }, { 22453, 10, -4 }, { -697, 10, -4 }, { -54551, 10, -4 }, { 18826, 10, -4 }, { 5438, 10, -4 }, { -4323, 10, -4 }, { 51072, 10, -4 }, { 41891, 10, -4 }, { -12124, 10, -4 }, { -17444, 10, -4 }, { -41181, 10, -4 }, { -27646, 10, -4 }, { -3818, 10, -4 }, { -53224, 10, -4 }, { -39651, 10, -4 }, { 37894, 10, -4 }, { 18049, 10, -4 }, { 24112, 10, -4 }, { 32694, 10, -4 }, { -8385, 10, -4 }, { -64576, 10, -4 }, { -49246, 10, -4 }, { -55497, 10, -4 }, { -14845, 10, -4 }, { 54038, 10, -4 }, { 50637, 10, -4 }, { 58838, 10, -4 }, { 45363, 10, -4 }, { 43186, 10, -4 }, { 48194, 10, -4 }, { -18027, 10, -4 }, { -15853, 10, -4 }, { -13236, 10, -4 } }, y { { 16274, 10, -4 }, { -18874, 10, -4 }, { 1383, 10, -3 }, { 7824, 10, -4 }, { 29097, 10, -4 }, { 17889, 10, -4 }, { -2271, 10, -3 }, { -24528, 10, -4 }, { -26176, 10, -4 }, { -30583, 10, -4 }, { 3442, 10, -4 }, { -1904, 10, -4 }, { 18349, 10, -4 }, { 28854, 10, -4 }, { 6963, 10, -4 }, { 26534, 10, -4 }, { 11426, 10, -4 }, { 22439, 10, -4 }, { 24237, 10, -4 }, { 13575, 10, -4 }, { -6979, 10, -4 }, { 37312, 10, -4 }, { -7699, 10, -4 }, { 6243, 10, -4 }, { -14309, 10, -4 }, { 32689, 10, -4 }, { 39213, 10, -4 }, { -22368, 10, -4 }, { -22916, 10, -4 }, { -24574, 10, -4 }, { -15537, 10, -4 }, { -25669, 10, -4 }, { -27877, 10, -4 }, { -27328, 10, -4 }, { 20359, 10, -4 }, { -23803, 10, -4 }, { -32714, 10, -4 }, { 31787, 10, -4 }, { 24418, 10, -4 }, { -12287, 10, -4 }, { 42484, 10, -4 }, { 11509, 10, -4 }, { -25168, 10, -4 }, { 34661, 10, -4 }, { 45798, 10, -4 }, { 3603, 10, -4 }, { -21022, 10, -4 }, { -24338, 10, -4 }, { -18042, 10, -4 }, { -24815, 10, -4 }, { -9885, 10, -4 }, { -29145, 10, -4 }, { 3088, 10, -3 }, { 16833, 10, -4 }, { 14508, 10, -4 }, { -31442, 10, -4 }, { -13638, 10, -4 }, { -24616, 10, -4 }, { -23749, 10, -4 }, { -41555, 10, -4 }, { -34713, 10, -4 } }, z { { -1777, 10, -3 }, { -28219, 10, -4 }, { -878, 10, -3 }, { -29503, 10, -4 }, { -18866, 10, -4 }, { 3817, 10, -4 }, { -2991, 10, -3 }, { -36777, 10, -4 }, { 21249, 10, -4 }, { 27694, 10, -4 }, { -25614, 10, -4 }, { -28347, 10, -4 }, { -10387, 10, -4 }, { 6999, 10, -4 }, { -5517, 10, -4 }, { 175, 10, -4 }, { -15488, 10, -4 }, { 2356, 10, -4 }, { 8444, 10, -4 }, { 4389, 10, -4 }, { -575, 10, -3 }, { 1807, 10, -3 }, { 13826, 10, -4 }, { 1406, 10, -3 }, { 3922, 10, -4 }, { 19478, 10, -4 }, { 24284, 10, -4 }, { -11512, 10, -4 }, { -1562, 10, -4 }, { -8276, 10, -4 }, { 24169, 10, -4 }, { 11622, 10, -4 }, { 14856, 10, -4 }, { 4907, 10, -4 }, { 10712, 10, -4 }, { 17107, 10, -4 }, { 30145, 10, -4 }, { 3995, 10, -4 }, { 4779, 10, -4 }, { -135, 10, -2 }, { 21971, 10, -4 }, { 21715, 10, -4 }, { 3587, 10, -4 }, { 24823, 10, -4 }, { 32892, 10, -4 }, { -25011, 10, -4 }, { -4562, 10, -4 }, { -15931, 10, -4 }, { 20564, 10, -4 }, { 2657, 10, -3 }, { 33503, 10, -4 }, { 6687, 10, -4 }, { 10012, 10, -4 }, { 21073, 10, -4 }, { 5677, 10, -4 }, { 10066, 10, -4 }, { 13234, 10, -4 }, { 26025, 10, -4 }, { 27963, 10, -4 }, { 24862, 10, -4 }, { 40853, 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 "02C3870400000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1114056, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6097, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10305334 12 16186277432981691880", "10675989 125 15886276355484644444", "11007060 377 17767938168238977832", "11578080 2 17896592878170938485", "12156800 1 17534366679845798482", "12788726 201 17334223321218730773", "13383668 90 15793118283237817848", "13636023 51 18042389266833568524", "13965767 371 16327979411887330930", "14020679 6 17982724470711723272", "17974551 9 17902508521632332226", "20764821 26 18116148879190556537", "238918 7 18123482836332825747", "24941158 1 17341578267786852979", "35225 105 17120531488213434033", "392239 28 18191290599128803442", "42626532 9 17337613154037461446", "469060 322 15145980085544655392", "5265222 85 18044096985018134084", "56638632 33 16450070870905277010", "86090 222 18118144647825580659" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71223, 10, -2 }, { 804, 10, -2 }, { 565, 10, -2 }, { 365, 10, -2 }, { 593, 10, -2 }, { 78, 10, -2 }, { 153, 10, -2 }, { 114, 10, -2 }, { -464, 10, -2 }, { -423, 10, -2 }, { -286, 10, -2 }, { -43, 10, -2 }, { -22, 10, -1 }, { 312, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1519945, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3966, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 6, 65, 45, 87, 90, 112, 27, 81, 86, 102, 114, 71, 108, 57, 75, 59, 82, 55, 110, 93, 79, 88, 18, 105, 8, 109, 91, 24, 61, 68, 2, 94, 66, 103, 13, 97, 51, 1, 43, 92, 56, 84, 115, 85, 14, 19, 36, 40, 21, 5, 74, 50, 101, 54, 116, 4, 72, 107, 3, 83, 7, 23, 63, 89, 104, 98, 10, 78, 73, 64, 12, 30, 67, 9, 16, 106, 28, 29, 95, 76, 17, 113, 49, 42, 44, 37, 80, 62, 11, 100, 60, 41, 31, 69, 46, 47, 111, 15, 96, 38, 39, 58, 77, 25, 35, 33, 70, 53, 22, 48, 99, 20, 34, 26, 52, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 1.33", "10 -0.36", "11 -0.43", "12 -0.58", "14 0.03", "15 -0.01", "16 -0.18", "17 0.59", "18 0.08", "19 0.08", "2 1.45", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.01", "29 -0.15", "3 -0.23", "30 -0.15", "31 0.14", "32 0.08", "33 0.08", "34 -0.15", "35 0.28", "36 0.28", "37 0.28", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.42", "47 0.15", "48 0.15", "5 -0.65", "52 0.15", "6 -0.36", "7 -0.65", "8 -0.65", "9 -0.36" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 10 acceptor", "1 12 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "6 14 18 19 22 26 27 rings", "6 15 20 21 23 24 25 rings", "6 28 29 30 32 33 34 rings", "6 3 13 14 16 17 18 rings" } } }, count { heavy-atom 37, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }