PC-Compounds ::= { { id { id cid 53481942 }, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 32, 32, 32, 33, 33, 33 }, aid2 { 31, 18, 32, 19, 33, 7, 9, 12, 6, 11, 15, 8, 14, 11, 16, 13, 34, 35, 11, 12, 15, 36, 17, 20, 18, 37, 21, 19, 38, 22, 25, 19, 24, 39, 26, 27, 23, 40, 24, 28, 41, 42, 43, 44, 29, 45, 30, 46, 47, 48, 49, 31, 50, 31, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { 74355, 10, -4 }, { -54109, 10, -4 }, { -49427, 10, -4 }, { -6123, 10, -4 }, { 2663, 10, -4 }, { 17205, 10, -4 }, { -17351, 10, -4 }, { -15339, 10, -4 }, { -8495, 10, -4 }, { 9474, 10, -4 }, { -1594, 10, -4 }, { 672, 10, -3 }, { -6397, 10, -4 }, { -30655, 10, -4 }, { 21052, 10, -4 }, { -25981, 10, -4 }, { 3057, 10, -4 }, { -41352, 10, -4 }, { -39022, 10, -4 }, { -14071, 10, -4 }, { 34997, 10, -4 }, { 4837, 10, -4 }, { -2837, 10, -4 }, { -1229, 10, -3 }, { 11394, 10, -4 }, { 38318, 10, -4 }, { 44971, 10, -4 }, { -937, 10, -4 }, { 51614, 10, -4 }, { 58267, 10, -4 }, { 61588, 10, -4 }, { -60362, 10, -4 }, { -54173, 10, -4 }, { -1561, 10, -4 }, { -18176, 10, -4 }, { 14445, 10, -4 }, { -33308, 10, -4 }, { -24218, 10, -4 }, { -21578, 10, -4 }, { 12184, 10, -4 }, { -18357, 10, -4 }, { 18069, 10, -4 }, { 17768, 10, -4 }, { 5098, 10, -4 }, { 30955, 10, -4 }, { 42581, 10, -4 }, { -7174, 10, -4 }, { 9528, 10, -4 }, { -3621, 10, -4 }, { 54223, 10, -4 }, { 66035, 10, -4 }, { -70453, 10, -4 }, { -61103, 10, -4 }, { -54793, 10, -4 }, { -62504, 10, -4 }, { -57761, 10, -4 }, { -46272, 10, -4 } }, y { { -4685, 10, -4 }, { -4524, 10, -4 }, { -28825, 10, -4 }, { 3335, 10, -4 }, { -3242, 10, -3 }, { -31942, 10, -4 }, { -4507, 10, -4 }, { -16992, 10, -4 }, { 16074, 10, -4 }, { -12703, 10, -4 }, { -21325, 10, -4 }, { -1223, 10, -4 }, { 27534, 10, -4 }, { -603, 10, -4 }, { -20518, 10, -4 }, { -25132, 10, -4 }, { 37435, 10, -4 }, { -8716, 10, -4 }, { -20926, 10, -4 }, { 28174, 10, -4 }, { -16378, 10, -4 }, { 47977, 10, -4 }, { 48619, 10, -4 }, { 38717, 10, -4 }, { 36954, 10, -4 }, { -2832, 10, -4 }, { -2597, 10, -3 }, { 59895, 10, -4 }, { 112, 10, -3 }, { -22019, 10, -4 }, { -8474, 10, -4 }, { 3251, 10, -4 }, { -38372, 10, -4 }, { 16453, 10, -4 }, { 17145, 10, -4 }, { 5438, 10, -4 }, { 8803, 10, -4 }, { -34661, 10, -4 }, { 20717, 10, -4 }, { 55731, 10, -4 }, { 39126, 10, -4 }, { 45622, 10, -4 }, { 28055, 10, -4 }, { 3715, 10, -3 }, { 4906, 10, -4 }, { -36569, 10, -4 }, { 684, 10, -2 }, { 63119, 10, -4 }, { 5694, 10, -3 }, { 11657, 10, -4 }, { -29482, 10, -4 }, { 5804, 10, -4 }, { -2463, 10, -4 }, { 12519, 10, -4 }, { -43828, 10, -4 }, { -33367, 10, -4 }, { -45512, 10, -4 } }, z { { 2242, 10, -4 }, { 6143, 10, -4 }, { -6377, 10, -4 }, { 9334, 10, -4 }, { -8778, 10, -4 }, { -8859, 10, -4 }, { 5493, 10, -4 }, { -942, 10, -4 }, { 16069, 10, -4 }, { 506, 10, -4 }, { -3389, 10, -4 }, { 6645, 10, -4 }, { 6564, 10, -4 }, { 7732, 10, -4 }, { -3656, 10, -4 }, { -4909, 10, -4 }, { 9238, 10, -4 }, { 3766, 10, -4 }, { -2523, 10, -4 }, { -5067, 10, -4 }, { -2119, 10, -4 }, { 28, 10, -3 }, { -1135, 10, -3 }, { -14024, 10, -4 }, { 21621, 10, -4 }, { -2398, 10, -4 }, { -369, 10, -4 }, { -20925, 10, -4 }, { -927, 10, -4 }, { 1101, 10, -4 }, { 821, 10, -4 }, { -4041, 10, -4 }, { 3099, 10, -4 }, { 24538, 10, -4 }, { 21029, 10, -4 }, { 10252, 10, -4 }, { 12428, 10, -4 }, { -9826, 10, -4 }, { -742, 10, -3 }, { 2321, 10, -4 }, { -23031, 10, -4 }, { 22295, 10, -4 }, { 217, 10, -2 }, { 30577, 10, -4 }, { -4265, 10, -4 }, { -75, 10, -4 }, { -17998, 10, -4 }, { -21177, 10, -4 }, { -31126, 10, -4 }, { -1257, 10, -4 }, { 2475, 10, -4 }, { -694, 10, -4 }, { -13347, 10, -4 }, { -5756, 10, -4 }, { -1415, 10, -4 }, { 12148, 10, -4 }, { 5631, 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 "033011D600000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 147253, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 52087, 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 18267888120360506678", "10675989 125 17688870835871280559", "10940486 97 18201717422698779895", "11045515 52 18408887321519445689", "11049842 53 17331389282521630016", "11411753 29 17969499502567856863", "11445158 3 18196652024100678263", "11763715 3 18191330254561996702", "12156800 1 16807816976470519396", "12160290 23 17833869012555000688", "12166972 35 18114747130909580030", "12522641 126 17762334017590891103", "12788726 201 18116429233138767331", "13540713 5 17914907676301037867", "13560911 43 18334574638698778368", "14068700 675 17989201552045063337", "14394314 77 18338526329979790724", "15439362 3 18050001392386587209", "15927050 60 17336464615415659910", "15961568 22 18412553123989454326", "16087824 20 18266742369126026825", "17899979 19 18337679723438283400", "17980427 23 17632308848039424545", "19611394 137 18119258504396945954", "20771845 171 17687737660311295055", "21033648 144 17908143175512551788", "21049683 271 18265900344095494150", "21304303 64 18339365163431669745", "21641784 216 18265070071293645252", "21792964 463 17604731970985782476", "23366157 5 18120087549090524499", "23559900 14 18270953678890429379", "23576562 1 18336535119586638463", "24771750 20 17687192301599055846", "25019877 29 16845016817971589446", "3380486 145 18265914491981791129", "350125 39 18343302548825109090", "376196 1 16673318933039954536", "4017518 198 17475514349571243064", "4280585 95 18410287021560009811", "4409770 3 18120366558739916549", "469060 322 18339657662982625474", "6608658 132 18263386766779576940", "9962374 69 18198902703619384371" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64517, 10, -2 }, { 119, 10, -1 }, { 762, 10, -2 }, { 128, 10, -2 }, { 929, 10, -2 }, { 1235, 10, -2 }, { 11, 10, -2 }, { -1426, 10, -2 }, { 4, 10, -2 }, { -279, 10, -2 }, { -294, 10, -2 }, { -22, 10, -2 }, { 183, 10, -2 }, { 71, 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 { 1431368, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3504, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 4, 2, 3, 11, 10, 1, 18, 12, 7, 21, 19, 14, 16, 15, 20, 13, 5, 8, 6, 17, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.19", "10 0.03", "11 0.35", "12 -0.05", "13 -0.14", "14 -0.15", "15 0.35", "16 -0.15", "17 -0.14", "18 0.08", "19 0.08", "2 -0.36", "20 -0.15", "21 0.09", "22 -0.15", "23 -0.14", "24 -0.15", "25 0.14", "26 -0.15", "27 -0.15", "28 0.14", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.19", "32 0.28", "33 0.28", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "45 0.15", "46 0.15", "5 -0.45", "50 0.15", "51 0.15", "6 -0.45", "7 0.1", "8 0.09", "9 0.51" } }, { 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 { 5, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "1 6 acceptor", "5 5 6 10 11 15 rings", "6 13 17 20 22 23 24 rings", "6 21 26 27 29 30 31 rings", "6 4 7 8 10 11 12 rings", "6 7 8 14 16 18 19 rings" } } }, count { heavy-atom 33, 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 } } }