PC-Compounds ::= { { id { id cid 65071118 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 14, 15, 12, 34, 12, 6, 8, 10, 14, 16, 7, 11, 12, 9, 21, 22, 9, 23, 24, 25, 26, 13, 14, 27, 28, 29, 30, 31, 32, 33, 16, 17, 18, 19, 35, 20, 36, 20, 37, 38 }, order { single, single, single, single, double, single, single, single, double, 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, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 11, below 12, parity any, type tetrahedral }, tetrahedral { center 10, above 4, top 13, bottom 14, below 27, parity any, 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 }, conformers { { x { { -17178, 10, -4 }, { 48799, 10, -4 }, { 32402, 10, -4 }, { 15484, 10, -4 }, { -13478, 10, -4 }, { 29746, 10, -4 }, { 33607, 10, -4 }, { 9975, 10, -4 }, { 21308, 10, -4 }, { 7384, 10, -4 }, { 33715, 10, -4 }, { 36808, 10, -4 }, { 11335, 10, -4 }, { -7419, 10, -4 }, { -30919, 10, -4 }, { -26963, 10, -4 }, { -44238, 10, -4 }, { -36704, 10, -4 }, { -53679, 10, -4 }, { -49983, 10, -4 }, { 42388, 10, -4 }, { 35586, 10, -4 }, { 104, 10, -3 }, { 7893, 10, -4 }, { 20367, 10, -4 }, { 21771, 10, -4 }, { 9203, 10, -4 }, { 2774, 10, -3 }, { 44161, 10, -4 }, { 32712, 10, -4 }, { 9984, 10, -4 }, { 4885, 10, -4 }, { 21613, 10, -4 }, { 53552, 10, -4 }, { -47196, 10, -4 }, { -33926, 10, -4 }, { -64044, 10, -4 }, { -57464, 10, -4 } }, y { { -2901, 10, -4 }, { 9983, 10, -4 }, { 12329, 10, -4 }, { -2119, 10, -4 }, { 6737, 10, -4 }, { -3663, 10, -4 }, { -17564, 10, -4 }, { -15452, 10, -4 }, { -22325, 10, -4 }, { 5749, 10, -4 }, { -2319, 10, -4 }, { 7011, 10, -4 }, { 20501, 10, -4 }, { 3721, 10, -4 }, { -1768, 10, -4 }, { 3645, 10, -4 }, { -5407, 10, -4 }, { 547, 10, -3 }, { -3498, 10, -4 }, { 1869, 10, -4 }, { -17474, 10, -4 }, { -24582, 10, -4 }, { -15527, 10, -4 }, { -20766, 10, -4 }, { -33224, 10, -4 }, { -18983, 10, -4 }, { 2602, 10, -4 }, { -9025, 10, -4 }, { -5295, 10, -4 }, { 7818, 10, -4 }, { 24326, 10, -4 }, { 26554, 10, -4 }, { 22563, 10, -4 }, { 16939, 10, -4 }, { -9603, 10, -4 }, { 9653, 10, -4 }, { -6249, 10, -4 }, { 3282, 10, -4 } }, z { { -18009, 10, -4 }, { 17, 10, -4 }, { 15676, 10, -4 }, { 969, 10, -4 }, { 5627, 10, -4 }, { -2347, 10, -4 }, { 3062, 10, -4 }, { 3311, 10, -4 }, { 10636, 10, -4 }, { -8172, 10, -4 }, { -17084, 10, -4 }, { 5595, 10, -4 }, { -7197, 10, -4 }, { -562, 10, -3 }, { -7655, 10, -4 }, { 4615, 10, -4 }, { -10206, 10, -4 }, { 14669, 10, -4 }, { -86, 10, -4 }, { 12198, 10, -4 }, { 9611, 10, -4 }, { -5137, 10, -4 }, { 9628, 10, -4 }, { -6065, 10, -4 }, { 10561, 10, -4 }, { 21076, 10, -4 }, { -18521, 10, -4 }, { -23377, 10, -4 }, { -18671, 10, -4 }, { -2106, 10, -3 }, { 2993, 10, -4 }, { -13686, 10, -4 }, { -10239, 10, -4 }, { 504, 10, -3 }, { -19772, 10, -4 }, { 24302, 10, -4 }, { -1854, 10, -4 }, { 1995, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03E0E80E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 44741, 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 { 40723, 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 { "10366900 7 18410012160511409257", "11578080 2 17984388954858643305", "11595378 159 18060138700394289497", "12107183 9 17197717908773731811", "12236239 1 18202847656073960885", "12553582 1 18259991469892078725", "12596602 18 18201721777847930123", "12616999 72 17458636596506416222", "12670546 56 18272367551700571161", "128620 24 18113335306144281159", "13140716 1 18043817708457335296", "13224815 77 18114457877271971887", "13296908 3 18041553624899897199", "13533116 47 18342736278682873083", "13544653 18 17967817115683002101", "13583140 156 18412541038030695193", "13675066 3 18201444675110873341", "14252887 29 18113054917757230240", "14289901 80 18186519886810651757", "14341114 328 18060134357818128834", "14386348 63 17167864153861010595", "14787075 74 18200874096953007104", "14849402 71 17988066903585407496", "14863182 85 18187088338950021406", "15238133 3 13973697074341338402", "15375358 24 17022623070125839115", "15375462 189 18342453712293352259", "15788980 27 12035447233764162581", "16945 1 18187366540660024884", "1813 80 18268442252017952116", "18186145 218 18343863307664422078", "18785283 64 17533228684878975893", "200 152 18335135393586073421", "20233049 118 13398633848972499458", "20279233 1 16950283992479015931", "20645477 70 18188760652627013591", "21065198 48 18202565047347255451", "212847 35 14764351509123764298", "21503847 285 17775570844719268240", "22224240 67 18262793086150503472", "2255824 54 18337115664934595340", "22854114 59 18334576845451923393", "231179 274 13110962007110030647", "23557571 272 16153698787237969494", "23559900 14 16226606269531478210", "33824 294 18113334198190671922", "474 4 18127119990938803552", "5104073 3 18114739309578968297", "542803 24 17560803229975840153", "57724786 102 12103555442059952771", "633830 44 17489870414663151271", "6913067 236 17531234106408653015", "7495541 125 16081374097716081621", "77779 3 16989128655814074165", "9981440 41 16620651776477344272" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39374, 10, -2 }, { 104, 10, -1 }, { 16, 10, -1 }, { 15, 10, -1 }, { 638, 10, -2 }, { 53, 10, -2 }, { -6, 10, -2 }, { 68, 10, -2 }, { 164, 10, -2 }, { -193, 10, -2 }, { 9, 10, -2 }, { 47, 10, -2 }, { -22, 10, -2 }, { 24, 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 { 838721, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2224, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 16, 53, 46, 38, 50, 24, 70, 33, 31, 21, 56, 67, 37, 28, 43, 68, 44, 18, 65, 10, 45, 34, 11, 71, 17, 55, 39, 41, 25, 22, 63, 52, 40, 4, 9, 35, 5, 20, 29, 54, 6, 27, 61, 48, 2, 57, 32, 23, 26, 58, 12, 69, 42, 59, 36, 60, 66, 64, 49, 15, 19, 62, 72, 51, 30, 47, 3, 14, 8, 13, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.08", "10 0.45", "12 0.66", "14 0.2", "15 0.04", "16 0.23", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "3 -0.57", "34 0.5", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.81", "5 -0.57", "6 0.33", "8 0.27" } }, { 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 { 4, 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 12 anion", "5 1 5 14 15 16 rings", "5 4 6 7 8 9 rings", "6 15 16 17 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }