PC-Compound ::= { id { id cid 5329831 }, 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 }, element { cl, cl, s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 30, 30, 31, 33, 33, 34, 35, 36, 36, 37, 37, 38 }, aid2 { 34, 35, 4, 5, 13, 19, 32, 18, 22, 27, 16, 23, 48, 22, 23, 26, 32, 57, 23, 31, 32, 33, 59, 14, 39, 40, 15, 17, 16, 41, 20, 21, 42, 24, 25, 43, 44, 45, 21, 46, 47, 30, 28, 49, 29, 50, 28, 29, 51, 52, 53, 54, 55, 31, 56, 58, 34, 35, 36, 37, 38, 60, 38, 61, 62 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, 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, 60, 61, 62 }, conformers { { x { { 5319, 10, -3 }, { 59141, 10, -4 }, { -3856, 10, -4 }, { -12044, 10, -4 }, { -5131, 10, -4 }, { 33055, 10, -4 }, { -29281, 10, -4 }, { -53392, 10, -4 }, { -4124, 10, -3 }, { 22316, 10, -4 }, { -64883, 10, -4 }, { 44387, 10, -4 }, { -6138, 10, -4 }, { -20254, 10, -4 }, { -30166, 10, -4 }, { -43367, 10, -4 }, { -23543, 10, -4 }, { -16211, 10, -4 }, { 13167, 10, -4 }, { -46656, 10, -4 }, { -36745, 10, -4 }, { -41382, 10, -4 }, { -5316, 10, -3 }, { -12885, 10, -4 }, { -6696, 10, -4 }, { 9471, 10, -4 }, { -2976, 10, -3 }, { -43, 10, -4 }, { 6146, 10, -4 }, { -52722, 10, -4 }, { -64299, 10, -4 }, { 33288, 10, -4 }, { 5726, 10, -3 }, { 62289, 10, -4 }, { 6492, 10, -3 }, { 74977, 10, -4 }, { 77609, 10, -4 }, { 82637, 10, -4 }, { -3902, 10, -4 }, { 956, 10, -4 }, { -27367, 10, -4 }, { -15917, 10, -4 }, { 15467, 10, -4 }, { 19469, 10, -4 }, { 14543, 10, -4 }, { -56904, 10, -4 }, { -39306, 10, -4 }, { -62821, 10, -4 }, { -20191, 10, -4 }, { -9119, 10, -4 }, { -32916, 10, -4 }, { -20044, 10, -4 }, { -36568, 10, -4 }, { 2408, 10, -4 }, { 12916, 10, -4 }, { -52983, 10, -4 }, { 24022, 10, -4 }, { -73701, 10, -4 }, { 41787, 10, -4 }, { 79046, 10, -4 }, { 83709, 10, -4 }, { 92517, 10, -4 } }, y { { -24518, 10, -4 }, { 28771, 10, -4 }, { -32003, 10, -4 }, { -25121, 10, -4 }, { -46353, 10, -4 }, { 13807, 10, -4 }, { 30457, 10, -4 }, { -10091, 10, -4 }, { 9908, 10, -4 }, { 10755, 10, -4 }, { 9477, 10, -4 }, { 4391, 10, -4 }, { -24095, 10, -4 }, { -2633, 10, -3 }, { -17216, 10, -4 }, { -19308, 10, -4 }, { -37538, 10, -4 }, { 25464, 10, -4 }, { -28616, 10, -4 }, { -30516, 10, -4 }, { -39631, 10, -4 }, { 23179, 10, -4 }, { 3773, 10, -4 }, { 20409, 10, -4 }, { 25616, 10, -4 }, { 15659, 10, -4 }, { 43578, 10, -4 }, { 15505, 10, -4 }, { 20715, 10, -4 }, { 30206, 10, -4 }, { 22762, 10, -4 }, { 10035, 10, -4 }, { 1916, 10, -4 }, { -1109, 10, -3 }, { 12484, 10, -4 }, { -13528, 10, -4 }, { 10046, 10, -4 }, { -296, 10, -3 }, { -13445, 10, -4 }, { -28378, 10, -4 }, { -8831, 10, -4 }, { -44712, 10, -4 }, { -33287, 10, -4 }, { -32852, 10, -4 }, { -17814, 10, -4 }, { -32256, 10, -4 }, { -48355, 10, -4 }, { -13859, 10, -4 }, { 20246, 10, -4 }, { 29358, 10, -4 }, { 42494, 10, -4 }, { 48677, 10, -4 }, { 50507, 10, -4 }, { 11579, 10, -4 }, { 21142, 10, -4 }, { 40772, 10, -4 }, { 7282, 10, -4 }, { 27396, 10, -4 }, { -1956, 10, -4 }, { -23604, 10, -4 }, { 18167, 10, -4 }, { -4858, 10, -4 } }, z { { 6623, 10, -4 }, { -374, 10, -3 }, { 13222, 10, -4 }, { 23065, 10, -4 }, { 11293, 10, -4 }, { -11853, 10, -4 }, { -776, 10, -4 }, { -3311, 10, -4 }, { -2108, 10, -4 }, { 8745, 10, -4 }, { 2533, 10, -4 }, { 6307, 10, -4 }, { -2378, 10, -4 }, { -6635, 10, -4 }, { -2996, 10, -4 }, { -6984, 10, -4 }, { -14259, 10, -4 }, { 1635, 10, -4 }, { 17108, 10, -4 }, { -14608, 10, -4 }, { -18247, 10, -4 }, { 323, 10, -4 }, { -841, 10, -4 }, { 14202, 10, -4 }, { -8564, 10, -4 }, { 6374, 10, -4 }, { -737, 10, -3 }, { 16572, 10, -4 }, { -6193, 10, -4 }, { 3857, 10, -4 }, { 4823, 10, -4 }, { -182, 10, -4 }, { 983, 10, -4 }, { 646, 10, -4 }, { -3935, 10, -4 }, { -4611, 10, -4 }, { -9193, 10, -4 }, { -953, 10, -3 }, { -1256, 10, -4 }, { -9526, 10, -4 }, { 3299, 10, -4 }, { -1717, 10, -3 }, { 26705, 10, -4 }, { 927, 10, -3 }, { 1778, 10, -3 }, { -17788, 10, -4 }, { -24187, 10, -4 }, { -3523, 10, -4 }, { 2225, 10, -3 }, { -18479, 10, -4 }, { -17811, 10, -4 }, { -7315, 10, -4 }, { -2334, 10, -4 }, { 26409, 10, -4 }, { -14603, 10, -4 }, { 6128, 10, -4 }, { 18152, 10, -4 }, { 7617, 10, -4 }, { 13831, 10, -4 }, { -4949, 10, -4 }, { -13069, 10, -4 }, { -13624, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "005153A700000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1509999, 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 { 55888, 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 { "10305334 12 18342178847925425301", "10815517 723 18259702307040239028", "11007060 377 18412546534956091696", "11135926 11 18261671464047255973", "11524674 6 17203323395114203253", "117089 54 17974011949042023347", "12498461 61 18337383835379496386", "12857493 111 17760366986820350259", "1361 2 18114467756361891488", "14289585 56 17313374600417381436", "14340393 91 18130511941724504816", "14394314 77 18336551534076638097", "14681490 219 18339634668029110558", "14866123 147 18342173397633324087", "14931854 50 18263064665174794463", "15064986 266 18261967348765273448", "15183329 4 18410851083989504118", "15230672 131 18341328882012967550", "15297060 5 17917713466265023459", "15351339 4 18336815442357391043", "15361156 5 18335990865087876652", "15406563 185 18201427112789309618", "15419009 47 18272369819053355175", "15781502 589 18128820729654184830", "16628084 112 18043244652873414074", "19311894 1 18267578199399175831", "19958102 18 18261385659531975500", "21772528 278 17241059733754185864", "23516275 137 18049744926476889202", "397830 11 17916572267895902992", "4017518 198 18201153266354862301", "437795 70 18341610473022665922", "5171179 24 17915170454214087904", "5265222 85 18410294722225966072", "563151 40 18410859832531483027", "57676310 188 18262239907406202386", "57828716 94 17097197356450074194", "58902169 19 18113625595069591436", "6036956 94 17974559201032155677" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 74212, 10, -2 }, { 1955, 10, -2 }, { 609, 10, -2 }, { 144, 10, -2 }, { 3188, 10, -2 }, { 284, 10, -2 }, { -34, 10, -2 }, { -433, 10, -2 }, { 537, 10, -2 }, { -76, 10, -1 }, { 46, 10, -2 }, { -33, 10, -2 }, { 113, 10, -2 }, { -264, 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 { 1570803, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 417, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 8, 198, 84, 16, 122, 96, 72, 144, 56, 62, 86, 115, 168, 45, 98, 114, 155, 173, 165, 5, 149, 186, 152, 124, 171, 133, 81, 59, 27, 166, 169, 113, 103, 25, 22, 128, 69, 179, 106, 196, 13, 185, 143, 118, 1, 76, 24, 161, 67, 184, 164, 172, 108, 104, 10, 41, 70, 131, 47, 193, 130, 178, 141, 31, 162, 175, 53, 80, 12, 92, 2, 150, 136, 94, 145, 163, 127, 188, 140, 23, 19, 146, 60, 42, 88, 111, 46, 177, 21, 68, 170, 32, 66, 190, 33, 167, 192, 148, 74, 85, 116, 15, 99, 160, 79, 132, 49, 28, 156, 194, 134, 109, 121, 153, 147, 199, 34, 90, 48, 97, 112, 135, 174, 119, 17, 20, 44, 107, 180, 73, 91, 191, 138, 102, 55, 38, 14, 65, 187, 105, 37, 51, 77, 183, 120, 29, 197, 75, 3, 11, 43, 6, 154, 40, 195, 71, 50, 176, 39, 139, 4, 110, 82, 89, 36, 181, 18, 126, 142, 54, 93, 87, 137, 63, 157, 189, 129, 101, 83, 58, 182, 95, 57, 159, 9, 117, 78, 151, 52, 30, 64, 158, 35, 125, 100, 61, 26, 7, 123 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "54", "1 -0.18", "10 -0.55", "11 -0.62", "12 -0.55", "13 0.25", "14 -0.14", "15 -0.15", "16 0.1", "17 -0.15", "18 0.1", "19 0.11", "2 -0.18", "20 -0.15", "21 -0.15", "22 0.41", "23 0.72", "24 -0.15", "25 -0.15", "26 0.12", "27 0.37", "28 -0.15", "29 -0.15", "3 1.09", "30 -0.15", "31 0.16", "32 0.69", "33 0.12", "34 0.18", "35 0.18", "36 -0.15", "37 -0.15", "38 -0.15", "4 -0.65", "41 0.15", "42 0.15", "46 0.15", "47 0.15", "48 0.4", "49 0.15", "5 -0.65", "50 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.37", "58 0.15", "59 0.37", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "7 -0.57", "8 -0.6", "9 -0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 10 donor", "1 12 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "4 8 9 11 23 cation", "6 14 15 16 17 20 21 rings", "6 18 24 25 26 28 29 rings", "6 33 34 35 36 37 38 rings", "6 9 11 22 23 30 31 rings" } } }, count { heavy-atom 38, 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 9 } }