PC-Compounds ::= { { id { id cid 1039107 }, 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, 63, 64, 65, 66 }, element { o, o, 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, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 31, 32, 32, 33, 35, 35, 36, 36, 37, 38, 38, 38 }, aid2 { 15, 28, 38, 34, 63, 34, 6, 9, 15, 12, 8, 14, 20, 13, 10, 11, 39, 12, 40, 41, 13, 14, 16, 18, 42, 17, 21, 22, 19, 43, 44, 24, 25, 23, 45, 46, 29, 30, 26, 47, 27, 48, 34, 49, 50, 31, 51, 32, 52, 28, 53, 28, 54, 35, 55, 36, 56, 33, 57, 33, 58, 59, 37, 60, 37, 61, 62, 64, 65, 66 }, order { double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 5, top 11, bottom 10, below 39, parity counterclockwise, type tetrahedral } }, 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, 63, 64, 65, 66 }, conformers { { x { { 15589, 10, -4 }, { -7068, 10, -3 }, { -627, 10, -4 }, { 16661, 10, -4 }, { -245, 10, -3 }, { -15473, 10, -4 }, { 34599, 10, -4 }, { 2543, 10, -3 }, { 327, 10, -3 }, { -8816, 10, -4 }, { 13972, 10, -4 }, { -19217, 10, -4 }, { 12915, 10, -4 }, { 27541, 10, -4 }, { 4039, 10, -4 }, { -32739, 10, -4 }, { -4025, 10, -4 }, { 1705, 10, -4 }, { 4146, 10, -4 }, { 47956, 10, -4 }, { -36155, 10, -4 }, { -42073, 10, -4 }, { -307, 10, -3 }, { -6241, 10, -4 }, { -1266, 10, -4 }, { -48905, 10, -4 }, { -54825, 10, -4 }, { -5824, 10, -3 }, { 56558, 10, -4 }, { 52846, 10, -4 }, { -17158, 10, -4 }, { -12182, 10, -4 }, { -20128, 10, -4 }, { 5453, 10, -4 }, { 70047, 10, -4 }, { 66337, 10, -4 }, { 74935, 10, -4 }, { -7973, 10, -3 }, { 7686, 10, -4 }, { -11828, 10, -4 }, { -7423, 10, -4 }, { 32122, 10, -4 }, { -13077, 10, -4 }, { -6987, 10, -4 }, { 7107, 10, -4 }, { 1351, 10, -3 }, { -29174, 10, -4 }, { -39645, 10, -4 }, { -12166, 10, -4 }, { -584, 10, -3 }, { -4056, 10, -4 }, { 4818, 10, -4 }, { -51514, 10, -4 }, { -6158, 10, -3 }, { 53196, 10, -4 }, { 46426, 10, -4 }, { -23354, 10, -4 }, { -14505, 10, -4 }, { -2864, 10, -3 }, { 76748, 10, -4 }, { 7015, 10, -3 }, { 85439, 10, -4 }, { 5017, 10, -4 }, { -76122, 10, -4 }, { -81996, 10, -4 }, { -89128, 10, -4 } }, y { { -24287, 10, -4 }, { 24169, 10, -4 }, { -79653, 10, -4 }, { -70752, 10, -4 }, { -10037, 10, -4 }, { -843, 10, -3 }, { 15119, 10, -4 }, { 16849, 10, -4 }, { 1988, 10, -4 }, { 11036, 10, -4 }, { 7875, 10, -4 }, { 3331, 10, -4 }, { 12672, 10, -4 }, { 9634, 10, -4 }, { -22155, 10, -4 }, { 8806, 10, -4 }, { -3306, 10, -3 }, { 13619, 10, -4 }, { -4585, 10, -3 }, { 18519, 10, -4 }, { 21409, 10, -4 }, { 1365, 10, -4 }, { -57327, 10, -4 }, { 25084, 10, -4 }, { 3076, 10, -4 }, { 26572, 10, -4 }, { 6529, 10, -4 }, { 19131, 10, -4 }, { 16237, 10, -4 }, { 242, 10, -2 }, { 26005, 10, -4 }, { 3999, 10, -4 }, { 15464, 10, -4 }, { -69722, 10, -4 }, { 19637, 10, -4 }, { 27599, 10, -4 }, { 25318, 10, -4 }, { 16033, 10, -4 }, { -805, 10, -4 }, { 11246, 10, -4 }, { 21251, 10, -4 }, { 6955, 10, -4 }, { -34915, 10, -4 }, { -29698, 10, -4 }, { -49133, 10, -4 }, { -43783, 10, -4 }, { 27465, 10, -4 }, { -8468, 10, -4 }, { -59919, 10, -4 }, { -54222, 10, -4 }, { 33408, 10, -4 }, { -5938, 10, -4 }, { 36391, 10, -4 }, { 227, 10, -4 }, { 11837, 10, -4 }, { 26108, 10, -4 }, { 34924, 10, -4 }, { -4216, 10, -4 }, { 16174, 10, -4 }, { 17862, 10, -4 }, { 32022, 10, -4 }, { 27964, 10, -4 }, { -8765, 10, -3 }, { 14297, 10, -4 }, { 6691, 10, -4 }, { 21588, 10, -4 } }, z { { 13857, 10, -4 }, { 2576, 10, -4 }, { -12592, 10, -4 }, { -825, 10, -4 }, { 1161, 10, -3 }, { 7863, 10, -4 }, { 2241, 10, -4 }, { -743, 10, -3 }, { 1771, 10, -3 }, { 19656, 10, -4 }, { 8859, 10, -4 }, { 11899, 10, -4 }, { -3969, 10, -4 }, { 12166, 10, -4 }, { 10142, 10, -4 }, { 9448, 10, -4 }, { 3528, 10, -4 }, { -1284, 10, -3 }, { 2481, 10, -4 }, { 1238, 10, -4 }, { 14355, 10, -4 }, { 2232, 10, -4 }, { -456, 10, -3 }, { -12839, 10, -4 }, { -21477, 10, -4 }, { 12046, 10, -4 }, { -78, 10, -4 }, { 4831, 10, -4 }, { 11981, 10, -4 }, { -10525, 10, -4 }, { -21471, 10, -4 }, { -30111, 10, -4 }, { -30108, 10, -4 }, { -5638, 10, -4 }, { 10962, 10, -4 }, { -11545, 10, -4 }, { -801, 10, -4 }, { -4873, 10, -4 }, { 27354, 10, -4 }, { 30189, 10, -4 }, { 16076, 10, -4 }, { 21597, 10, -4 }, { 9417, 10, -4 }, { -6474, 10, -4 }, { 12537, 10, -4 }, { -288, 10, -3 }, { 20048, 10, -4 }, { -1709, 10, -4 }, { 966, 10, -4 }, { -14696, 10, -4 }, { -6192, 10, -4 }, { -21595, 10, -4 }, { 15898, 10, -4 }, { -5762, 10, -4 }, { 2132, 10, -3 }, { -19087, 10, -4 }, { -21457, 10, -4 }, { -36824, 10, -4 }, { -36816, 10, -4 }, { 19323, 10, -4 }, { -20703, 10, -4 }, { -1596, 10, -4 }, { -13248, 10, -4 }, { -15068, 10, -4 }, { 376, 10, -4 }, { -5712, 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 "000FDB0300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1131464, 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 { 6096, 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 { "10010297 198 18195514901570657549", "10165383 225 18334856125542909169", "11115154 58 17039507462651014539", "11331351 85 17544196433720018710", "11488393 25 17972867073383409322", "11607047 141 17907030474272838401", "11763715 3 17039249068743071662", "12422481 6 17313105233006465264", "13757389 114 18191318280129605340", "14840074 17 17313386768107469364", "15276724 80 16950560034729026628", "15297060 5 18341899627769699937", "15324884 4 17462320991699854691", "15420108 30 18335977644688254139", "15439362 3 18265901250766117185", "18365409 1 18194683898450215935", "19319366 153 18201430333734978811", "21365058 27 18410575101985464157", "25019877 29 18335428988533284159", "255183 313 18187359982451159844", "4017518 198 18410304614099891494", "4046055 25 17328299655116325078", "44280117 145 17906178705175431332", "469060 322 7925645431160413204", "504843 32 18262242238882490931", "5080951 261 17973138889743536256", "5171179 24 17757835520421123541", "59755656 520 18341607148818062572" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 73862, 10, -2 }, { 147, 10, -1 }, { 849, 10, -2 }, { 221, 10, -2 }, { 619, 10, -2 }, { 3404, 10, -2 }, { 14, 10, -1 }, { -2423, 10, -2 }, { -199, 10, -2 }, { 147, 10, -2 }, { 295, 10, -2 }, { -69, 10, -2 }, { -115, 10, -2 }, { -74, 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 { 1615754, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4009, 10, -1 } } } } }, 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 { 1, 7, 3, 17, 19, 22, 12, 4, 21, 20, 24, 18, 15, 14, 11, 23, 10, 8, 16, 6, 9, 25, 13, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 -0.57", "10 0.06", "11 -0.18", "12 0.3", "13 0.23", "14 -0.3", "15 0.57", "16 0.09", "17 0.06", "18 0.05", "2 -0.36", "20 -0.02", "21 -0.15", "22 -0.15", "23 0.06", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.66", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.28", "4 -0.57", "42 0.15", "47 0.15", "48 0.15", "5 -0.3", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.51", "60 0.15", "61 0.15", "62 0.15", "63 0.5", "7 0.59", "8 -0.71", "9 0.48" } }, { 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 { 106, 10, -1 } }, { 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 8 acceptor", "3 3 4 34 anion", "5 5 6 9 10 12 rings", "5 7 8 11 13 14 rings", "6 16 21 22 26 27 28 rings", "6 18 24 25 31 32 33 rings", "6 20 29 30 35 36 37 rings" } } }, count { heavy-atom 38, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }