PC-Compounds ::= { { id { id cid 60576130 }, 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 }, 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, 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, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26 }, aid2 { 8, 9, 15, 17, 7, 15, 33, 10, 17, 35, 7, 8, 27, 28, 29, 30, 31, 32, 13, 14, 15, 16, 12, 16, 20, 17, 21, 18, 22, 19, 23, 34, 24, 36, 24, 37, 25, 38, 26, 39, 40, 41, 42, 43, 44, 45, 46, 26, 47, 48 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 34803, 10, -4 }, { -14928, 10, -4 }, { -20138, 10, -4 }, { 402, 10, -4 }, { -1654, 10, -3 }, { 20523, 10, -4 }, { 11458, 10, -4 }, { 26864, 10, -4 }, { 41125, 10, -4 }, { -21394, 10, -4 }, { -43943, 10, -4 }, { -39209, 10, -4 }, { 53953, 10, -4 }, { 34727, 10, -4 }, { -11854, 10, -4 }, { -3447, 10, -3 }, { -24563, 10, -4 }, { 60384, 10, -4 }, { 41157, 10, -4 }, { -57712, 10, -4 }, { -48136, 10, -4 }, { 60966, 10, -4 }, { 20999, 10, -4 }, { 53985, 10, -4 }, { -66617, 10, -4 }, { -61842, 10, -4 }, { 28441, 10, -4 }, { 14848, 10, -4 }, { 7453, 10, -4 }, { 16994, 10, -4 }, { 33172, 10, -4 }, { 19179, 10, -4 }, { 175, 10, -3 }, { -3838, 10, -3 }, { -653, 10, -3 }, { 70369, 10, -4 }, { 36291, 10, -4 }, { -61646, 10, -4 }, { -4463, 10, -3 }, { 71806, 10, -4 }, { 57484, 10, -4 }, { 59283, 10, -4 }, { 18886, 10, -4 }, { 19858, 10, -4 }, { 13532, 10, -4 }, { 58988, 10, -4 }, { -77302, 10, -4 }, { -68821, 10, -4 } }, y { { 10277, 10, -4 }, { 33283, 10, -4 }, { -24399, 10, -4 }, { 18105, 10, -4 }, { -1809, 10, -4 }, { 27995, 10, -4 }, { 27228, 10, -4 }, { 14588, 10, -4 }, { -1812, 10, -4 }, { 10871, 10, -4 }, { 2333, 10, -4 }, { -10743, 10, -4 }, { -2421, 10, -4 }, { -13507, 10, -4 }, { 21919, 10, -4 }, { 1347, 10, -3 }, { -1309, 10, -3 }, { -14727, 10, -4 }, { -25813, 10, -4 }, { 4535, 10, -4 }, { -21466, 10, -4 }, { 9983, 10, -4 }, { -1306, 10, -3 }, { -26423, 10, -4 }, { -6181, 10, -4 }, { -19135, 10, -4 }, { 35294, 10, -4 }, { 31631, 10, -4 }, { 37188, 10, -4 }, { 23876, 10, -4 }, { 15841, 10, -4 }, { 7141, 10, -4 }, { 859, 10, -3 }, { 2346, 10, -3 }, { -3045, 10, -4 }, { -15364, 10, -4 }, { -35013, 10, -4 }, { 14552, 10, -4 }, { -31631, 10, -4 }, { 847, 10, -3 }, { 12945, 10, -4 }, { 18232, 10, -4 }, { -22057, 10, -4 }, { -455, 10, -3 }, { -12403, 10, -4 }, { -36006, 10, -4 }, { -4423, 10, -4 }, { -27432, 10, -4 } }, z { { -3299, 10, -4 }, { 2683, 10, -4 }, { 4654, 10, -4 }, { -6167, 10, -4 }, { 1891, 10, -4 }, { 4173, 10, -4 }, { -8041, 10, -4 }, { 7675, 10, -4 }, { -198, 10, -3 }, { -7, 10, -3 }, { -284, 10, -4 }, { 1722, 10, -4 }, { 3462, 10, -4 }, { -6084, 10, -4 }, { -961, 10, -4 }, { -119, 10, -3 }, { 2901, 10, -4 }, { 4801, 10, -4 }, { -4745, 10, -4 }, { -1391, 10, -4 }, { 2606, 10, -4 }, { 792, 10, -3 }, { -11948, 10, -4 }, { 697, 10, -4 }, { -506, 10, -4 }, { 1485, 10, -4 }, { 2101, 10, -4 }, { 12819, 10, -4 }, { -10234, 10, -4 }, { -16873, 10, -4 }, { 1655, 10, -3 }, { 10034, 10, -4 }, { -9415, 10, -4 }, { -2789, 10, -4 }, { 2991, 10, -4 }, { 9044, 10, -4 }, { -7878, 10, -4 }, { -2945, 10, -4 }, { 4154, 10, -4 }, { 8428, 10, -4 }, { 17862, 10, -4 }, { 917, 10, -4 }, { -17834, 10, -4 }, { -18739, 10, -4 }, { -3988, 10, -4 }, { 1749, 10, -4 }, { -1372, 10, -4 }, { 2165, 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 "039C518200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 722586, 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 { 40628, 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 { "10693767 8 18054774351394569583", "10939801 23 18340766057262294832", "11443803 9 17969788665720721852", "11828532 37 17896045510680724323", "12107183 9 18269848536344660025", "12166972 35 17676492739311721990", "12645989 146 18342742862710054438", "13402501 40 18411418406013754966", "13533116 47 18271807977327934441", "14251751 18 18334576845467975413", "1454969 45 18335145341110724044", "14790565 3 17331122694466095193", "14866123 147 18196659497565318681", "15183329 4 18409733962736942571", "15274700 208 16772376539438581712", "15352361 1 18410293592875868172", "15927050 60 17695064796944836460", "17857418 61 18412546522086630205", "1813 80 17676206879273875724", "1979834 28 17632303362891707014", "20403669 9 18411985741133846070", "21197605 99 18341612676636222798", "21279426 13 18335134281305783397", "21682296 61 18409172130160989339", "21792934 111 18411985759247333593", "23559900 14 18410568526786465081", "3004659 81 18113336435863260692", "3383291 50 18186805816049030459", "3421961 26 18340767134766804024", "404807 14 17767418885170387103", "46194498 28 17531246209843109348", "463206 1 18196934589803616495", "5104073 3 18201152132093209768", "6138700 20 18334857199843349923", "9709674 26 18191028000680693977" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5075, 10, -1 }, { 1714, 10, -2 }, { 355, 10, -2 }, { 81, 10, -2 }, { 265, 10, -2 }, { 103, 10, -2 }, { 6, 10, -2 }, { -1025, 10, -2 }, { -201, 10, -2 }, { -133, 10, -2 }, { 4, 10, -2 }, { -5, 10, -1 }, { 1, 10, -2 }, { 84, 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 { 1091688, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2794, 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 { 1, 92, 91, 177, 29, 72, 106, 88, 87, 121, 81, 27, 153, 48, 120, 25, 93, 54, 30, 130, 28, 169, 145, 174, 55, 117, 165, 96, 15, 83, 110, 128, 134, 64, 11, 61, 109, 35, 79, 38, 7, 10, 148, 77, 146, 53, 161, 86, 84, 69, 149, 68, 98, 66, 12, 78, 172, 136, 44, 8, 23, 127, 57, 26, 16, 151, 62, 159, 73, 50, 147, 42, 102, 39, 176, 3, 133, 33, 41, 171, 58, 104, 119, 122, 40, 70, 142, 80, 24, 150, 82, 56, 5, 125, 114, 105, 144, 94, 45, 67, 103, 76, 31, 131, 126, 115, 9, 47, 34, 18, 63, 138, 175, 71, 22, 89, 116, 99, 118, 37, 155, 51, 154, 152, 75, 6, 90, 129, 4, 137, 123, 43, 59, 163, 132, 2, 168, 21, 167, 160, 19, 49, 162, 74, 158, 36, 173, 14, 60, 107, 166, 141, 20, 108, 13, 139, 97, 65, 111, 17, 101, 100, 46, 32, 170, 135, 113, 140, 52, 164, 112, 156, 95, 143, 124, 157, 85 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.36", "10 0.12", "11 0.03", "12 0.09", "13 -0.14", "14 -0.14", "15 0.62", "16 -0.18", "17 0.54", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.14", "23 0.14", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.57", "33 0.37", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "46 0.15", "47 0.15", "48 0.15", "5 -0.54", "7 0.3", "8 0.28", "9 0.08" } }, { 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 { 7, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 11 12 20 21 25 26 rings", "6 5 10 11 12 16 17 rings", "6 9 13 14 18 19 24 rings" } } }, count { heavy-atom 26, 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 4 } } }