PC-Compounds ::= { { id { id cid 8866831 }, 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 }, element { s, o, o, n, 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 }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 21, 21, 22, 23, 23, 23 }, aid2 { 7, 11, 20, 20, 7, 12, 6, 7, 8, 9, 24, 25, 10, 26, 20, 27, 28, 13, 14, 12, 16, 17, 18, 29, 19, 30, 18, 19, 23, 21, 31, 22, 32, 33, 34, 22, 35, 36, 37, 38, 39 }, order { single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 5, ltop 6, lbottom 7, right 8, rtop 10, rbottom 26, parity same, type planar } }, 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 }, conformers { { x { { -23244, 10, -4 }, { 18417, 10, -4 }, { 18815, 10, -4 }, { -21989, 10, -4 }, { -642, 10, -4 }, { 6584, 10, -4 }, { -15034, 10, -4 }, { 6846, 10, -4 }, { 10111, 10, -4 }, { 21119, 10, -4 }, { -38114, 10, -4 }, { -3542, 10, -3 }, { 28783, 10, -4 }, { 27903, 10, -4 }, { 49244, 10, -4 }, { -5122, 10, -3 }, { -46245, 10, -4 }, { 42717, 10, -4 }, { 41836, 10, -4 }, { 16455, 10, -4 }, { -61749, 10, -4 }, { -59316, 10, -4 }, { 64142, 10, -4 }, { 34, 10, -3 }, { 15659, 10, -4 }, { 2059, 10, -4 }, { 17201, 10, -4 }, { 1296, 10, -4 }, { 23886, 10, -4 }, { 22306, 10, -4 }, { -53193, 10, -4 }, { -44458, 10, -4 }, { 48378, 10, -4 }, { 46806, 10, -4 }, { -7197, 10, -3 }, { -67633, 10, -4 }, { 68196, 10, -4 }, { 67619, 10, -4 }, { 68253, 10, -4 } }, y { { -12383, 10, -4 }, { -42491, 10, -4 }, { -34693, 10, -4 }, { 1308, 10, -3 }, { 1604, 10, -4 }, { -10744, 10, -4 }, { 2215, 10, -4 }, { 12202, 10, -4 }, { -20852, 10, -4 }, { 1276, 10, -3 }, { -3663, 10, -4 }, { 9878, 10, -4 }, { 8926, 10, -4 }, { 17169, 10, -4 }, { 13877, 10, -4 }, { -8459, 10, -4 }, { 18918, 10, -4 }, { 948, 10, -3 }, { 17722, 10, -4 }, { -33926, 10, -4 }, { 696, 10, -4 }, { 14212, 10, -4 }, { 14474, 10, -4 }, { -15545, 10, -4 }, { -8039, 10, -4 }, { 21178, 10, -4 }, { -16418, 10, -4 }, { -23629, 10, -4 }, { 551, 10, -3 }, { 20213, 10, -4 }, { -18998, 10, -4 }, { 29497, 10, -4 }, { 6449, 10, -4 }, { 21149, 10, -4 }, { -2808, 10, -4 }, { 21186, 10, -4 }, { 4955, 10, -4 }, { 22475, 10, -4 }, { 16536, 10, -4 } }, z { { 1645, 10, -4 }, { 7911, 10, -4 }, { -13556, 10, -4 }, { -226, 10, -3 }, { -1888, 10, -4 }, { -723, 10, -3 }, { -107, 10, -3 }, { 1981, 10, -4 }, { 3685, 10, -4 }, { 1628, 10, -4 }, { 1283, 10, -4 }, { -923, 10, -4 }, { 12796, 10, -4 }, { -9896, 10, -4 }, { 94, 10, -3 }, { 284, 10, -3 }, { -1591, 10, -4 }, { 12457, 10, -4 }, { -10237, 10, -4 }, { -1182, 10, -4 }, { 2137, 10, -4 }, { -5, 10, -3 }, { 581, 10, -4 }, { -1489, 10, -3 }, { -12759, 10, -4 }, { 5846, 10, -4 }, { 10756, 10, -4 }, { 9547, 10, -4 }, { 21895, 10, -4 }, { -18719, 10, -4 }, { 4549, 10, -4 }, { -3294, 10, -4 }, { 21225, 10, -4 }, { -19273, 10, -4 }, { 3316, 10, -4 }, { -567, 10, -4 }, { -2988, 10, -4 }, { -6042, 10, -4 }, { 10523, 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 "00874C0F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 615885, 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 { 3565, 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 { "10369192 42 18334575780469346564", "10906281 52 18041294226393061697", "11578080 2 17315342635888736927", "11719270 70 18409724058389526514", "11963148 33 18263356057516432179", "12107183 9 17318428913805522009", "12236239 1 18040432230910204664", "12592029 89 18410856564145870738", "12597179 24 18259990391671197675", "12788726 201 17617095154406357670", "12839892 36 18336534014614549923", "13140716 1 18197212775109847449", "13533116 47 18200309919229217481", "13631057 29 18128814334705732703", "14466204 15 18411416224044288072", "14790565 3 18264774435662683148", "15849732 13 18187364368208770812", "15927050 60 18412543236411275607", "16752209 62 18123743425268801226", "18681886 176 18263923405304932592", "19784866 170 18408041827464216713", "19784866 9 18413385432241837568", "20028762 73 18055915647994192783", "20197701 30 18343302608685437366", "20554085 129 17988347239925896192", "20567600 347 18409452500856506942", "21033648 144 17605549062438555021", "21033648 29 18128241480093737688", "21054139 6 18199177563686238775", "21421861 104 18189048690281565227", "22224240 67 18341045323803006137", "22956985 138 18044085762110366914", "23366157 5 18115875100547514658", "23559900 14 18196929972866695563", "249999 5 18340202995265619346", "3298306 158 18341615940225604030", "3411729 13 18408602530938882282", "3421961 26 18193835946893056243", "3545911 37 18413109468251726745", "38695281 34 18202566185229285350", "4073 2 18334301959683103971", "465052 167 17675924317744032040", "5104073 3 18338526214806289593", "5265222 85 18194410115912867588", "5385378 56 18340210699914143977", "59755656 215 18411140212444546396", "59755656 520 18201714097923957934", "6138700 20 18339649941402015022", "633830 44 17987788747716478620", "6669772 16 17988932171622626702", "7364860 26 18341894026409963974", "8272917 22 18409449150570649202", "9658208 31 18127968814331535026", "9709674 26 18334862697660101171", "9841814 1 18119813503996188643", "9981440 41 18334581286543443483" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46046, 10, -2 }, { 1365, 10, -2 }, { 346, 10, -2 }, { 97, 10, -2 }, { 662, 10, -2 }, { 539, 10, -2 }, { 1, 10, -2 }, { -891, 10, -2 }, { 101, 10, -2 }, { -291, 10, -2 }, { -32, 10, -2 }, { -95, 10, -2 }, { 7, 10, -2 }, { 17, 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 { 986171, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2561, 10, -1 } } } } }, 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 "2010.05.05" }, value ivec { 2, 13, 14, 5, 6, 10, 4, 15, 12, 16, 8, 3, 11, 7, 1, 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 { "32", "1 -0.08", "10 0.03", "11 0.04", "12 0.23", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.9", "20 0.91", "21 -0.15", "22 -0.15", "23 0.14", "26 0.15", "29 0.15", "3 -0.9", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "5 -0.09", "6 0.14", "7 0.33", "8 -0.18", "9 -0.11" } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 2 3 20 anion", "5 1 4 7 11 12 rings", "6 10 13 14 15 18 19 rings", "6 11 12 16 17 21 22 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }