PC-Compounds ::= { { id { id cid 5073 }, 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 }, element { f, o, o, 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, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 24, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29 }, aid2 { 30, 6, 25, 23, 11, 12, 13, 18, 20, 23, 14, 20, 24, 9, 10, 14, 31, 11, 32, 33, 12, 34, 35, 36, 37, 38, 39, 15, 40, 41, 17, 16, 42, 43, 23, 24, 25, 26, 19, 44, 45, 21, 46, 47, 22, 22, 48, 49, 50, 51, 27, 28, 29, 52, 53, 54, 55, 30, 56, 30, 57 }, order { single, single, single, double, single, single, single, single, 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, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 91912, 10, -4 }, { 59523, 10, -4 }, { -34414, 10, -4 }, { -457, 10, -4 }, { -55809, 10, -4 }, { 45766, 10, -4 }, { -59808, 10, -4 }, { 27915, 10, -4 }, { 1884, 10, -3 }, { 2236, 10, -3 }, { 4228, 10, -4 }, { 7618, 10, -4 }, { -14587, 10, -4 }, { 4241, 10, -3 }, { -22894, 10, -4 }, { -37445, 10, -4 }, { 53374, 10, -4 }, { -61085, 10, -4 }, { -74615, 10, -4 }, { -63969, 10, -4 }, { -84041, 10, -4 }, { -78599, 10, -4 }, { -42236, 10, -4 }, { -46495, 10, -4 }, { 64036, 10, -4 }, { 5575, 10, -3 }, { -42881, 10, -4 }, { 77228, 10, -4 }, { 68926, 10, -4 }, { 7945, 10, -3 }, { 27374, 10, -4 }, { 22161, 10, -4 }, { 19613, 10, -4 }, { 23399, 10, -4 }, { 28171, 10, -4 }, { -1104, 10, -4 }, { 3063, 10, -4 }, { 6687, 10, -4 }, { 4057, 10, -4 }, { -1795, 10, -3 }, { -16082, 10, -4 }, { -214, 10, -2 }, { -20087, 10, -4 }, { -53801, 10, -4 }, { -61716, 10, -4 }, { -73577, 10, -4 }, { -78607, 10, -4 }, { -94029, 10, -4 }, { -85024, 10, -4 }, { -79568, 10, -4 }, { -84543, 10, -4 }, { 47692, 10, -4 }, { -32127, 10, -4 }, { -46913, 10, -4 }, { -47206, 10, -4 }, { 85313, 10, -4 }, { 70992, 10, -4 } }, y { { -17833, 10, -4 }, { 1624, 10, -3 }, { -164, 10, -2 }, { 10186, 10, -4 }, { -934, 10, -3 }, { 17, 10, -1 }, { 13684, 10, -4 }, { 2812, 10, -4 }, { 2594, 10, -4 }, { 1273, 10, -3 }, { 153, 10, -4 }, { 9922, 10, -4 }, { 8058, 10, -4 }, { 5438, 10, -4 }, { 8902, 10, -4 }, { 6692, 10, -4 }, { -3053, 10, -4 }, { -22907, 10, -4 }, { -2534, 10, -3 }, { 144, 10, -3 }, { -14136, 10, -4 }, { -1049, 10, -4 }, { -745, 10, -3 }, { 16171, 10, -4 }, { 4267, 10, -4 }, { -1581, 10, -3 }, { 30703, 10, -4 }, { -17, 10, -3 }, { -206, 10, -2 }, { -12906, 10, -4 }, { -719, 10, -3 }, { -5248, 10, -4 }, { 12098, 10, -4 }, { 23036, 10, -4 }, { 1211, 10, -3 }, { 665, 10, -4 }, { -10019, 10, -4 }, { 242, 10, -4 }, { 17618, 10, -4 }, { 1576, 10, -3 }, { -1661, 10, -4 }, { 18622, 10, -4 }, { 1567, 10, -4 }, { -30122, 10, -4 }, { -2461, 10, -3 }, { -25743, 10, -4 }, { -35008, 10, -4 }, { -15978, 10, -4 }, { -13656, 10, -4 }, { -793, 10, -4 }, { 7301, 10, -4 }, { -21901, 10, -4 }, { 32609, 10, -4 }, { 34531, 10, -4 }, { 36571, 10, -4 }, { 5857, 10, -4 }, { -30462, 10, -4 } }, z { { 1494, 10, -4 }, { -8664, 10, -4 }, { -7533, 10, -4 }, { 3337, 10, -4 }, { -1628, 10, -4 }, { -6866, 10, -4 }, { 2111, 10, -4 }, { 2236, 10, -4 }, { -10172, 10, -4 }, { 12586, 10, -4 }, { -6318, 10, -4 }, { 15608, 10, -4 }, { 6469, 10, -4 }, { -1178, 10, -4 }, { -6257, 10, -4 }, { -3305, 10, -4 }, { 907, 10, -4 }, { -3388, 10, -4 }, { 3033, 10, -4 }, { 1301, 10, -4 }, { -86, 10, -3 }, { 4478, 10, -4 }, { -4347, 10, -4 }, { -177, 10, -4 }, { -402, 10, -3 }, { 6232, 10, -4 }, { 146, 10, -3 }, { -4096, 10, -4 }, { 6316, 10, -4 }, { 1243, 10, -4 }, { 6774, 10, -4 }, { -17092, 10, -4 }, { -15625, 10, -4 }, { 8937, 10, -4 }, { 21871, 10, -4 }, { -15834, 10, -4 }, { -2356, 10, -4 }, { 20706, 10, -4 }, { 22566, 10, -4 }, { 13525, 10, -4 }, { 11365, 10, -4 }, { -11128, 10, -4 }, { -13849, 10, -4 }, { 499, 10, -4 }, { -14212, 10, -4 }, { 13945, 10, -4 }, { -219, 10, -4 }, { 3244, 10, -4 }, { -11773, 10, -4 }, { 15408, 10, -4 }, { 585, 10, -4 }, { 10205, 10, -4 }, { 1653, 10, -4 }, { 10906, 10, -4 }, { -6713, 10, -4 }, { -8047, 10, -4 }, { 10395, 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 "000013D100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 519551, 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 { 40725, 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 { "10 15 17632856455689312180", "100830 39 18410854318195038021", "10299344 5 18409168818013054243", "10595046 47 18334859424251573156", "11135926 11 16988557966324480549", "11315181 36 18334860524485783501", "11386260 185 16298394591153433966", "11524674 6 16630526263247322359", "11646440 116 16056881329804297312", "117089 54 17826520161026513931", "11719270 70 17917993850283085334", "11991303 11 14634880768089591808", "12082328 90 18411698768583445213", "12166972 35 18335142007430449836", "12236239 1 18260267442963292757", "125118 31 9727636111590327690", "12539765 74 9583518746335734152", "12592606 108 18409167680574928930", "12741549 16 16845574232619254729", "13673619 4 18059574728544821201", "13782708 43 17988354970771998311", "13885169 127 18411418380032993656", "14118638 360 14924212799242492205", "14178184 131 18058166305705721687", "14251764 18 18410856568261632718", "15131766 46 9006182740085390794", "15183329 4 17530681000894781754", "15198563 99 15358253776362503190", "15352257 5 18412545422691365315", "1577012 14 16153697683853841045", "1818759 1 18202287987924349670", "18608769 82 18342739650411405607", "19301679 30 17845378739836626854", "19841028 212 18266457591361891418", "2026 5 18261952934697831850", "21130935 74 18339921511994016114", "21150785 3 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18267307535008130654", "99344 41 18338234865077831050", "999808 66 18114752624589496107" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57845, 10, -2 }, { 2928, 10, -2 }, { 24, 10, -1 }, { 94, 10, -2 }, { 1003, 10, -2 }, { 2, 10, -1 }, { -13, 10, -2 }, { 1632, 10, -2 }, { -3, 10, -2 }, { -24, 10, -1 }, { -16, 10, -2 }, { 46, 10, -2 }, { -16, 10, -2 }, { -106, 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 { 1255888, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 317, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 105, 99, 63, 7, 118, 108, 9, 50, 42, 109, 93, 20, 64, 32, 103, 16, 31, 77, 97, 115, 119, 2, 81, 35, 95, 117, 53, 10, 90, 65, 47, 37, 52, 59, 33, 39, 56, 107, 57, 121, 70, 88, 110, 34, 98, 84, 5, 83, 101, 26, 92, 79, 116, 3, 112, 91, 60, 4, 36, 38, 55, 69, 68, 89, 102, 13, 22, 106, 71, 80, 28, 120, 85, 104, 86, 21, 82, 67, 51, 23, 27, 17, 24, 44, 111, 49, 45, 30, 100, 74, 113, 61, 12, 62, 94, 72, 58, 25, 48, 75, 18, 19, 66, 46, 87, 114, 8, 29, 15, 43, 41, 6, 11, 14, 73, 54, 40, 78, 96, 76 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.19", "11 0.27", "12 0.27", "13 0.27", "14 0.11", "15 0.14", "16 -0.12", "18 0.3", "2 -0.02", "20 0.45", "22 0.06", "23 0.62", "24 0.03", "25 0.14", "26 -0.15", "27 0.14", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.19", "4 -0.81", "5 -0.42", "52 0.15", "56 0.15", "57 0.15", "6 -0.41", "7 -0.62", "8 0.18" } }, { 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 { 6, 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 { "8", "1 3 acceptor", "1 4 cation", "1 6 acceptor", "5 2 6 14 17 25 rings", "6 17 25 26 28 29 30 rings", "6 4 8 9 10 11 12 rings", "6 5 18 19 20 21 22 rings", "6 5 7 16 20 23 24 rings" } } }, count { heavy-atom 30, 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 1 } } }