PC-Compounds ::= { { id { id cid 27697957 }, 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 { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 8, 11, 16, 38, 18, 17, 6, 18, 33, 17, 34, 8, 9, 13, 10, 14, 23, 15, 26, 17, 24, 25, 16, 18, 19, 27, 28, 29, 15, 30, 31, 20, 21, 32, 22, 35, 22, 36, 37 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 29298, 10, -4 }, { -43497, 10, -4 }, { -1875, 10, -3 }, { 3481, 10, -4 }, { -17249, 10, -4 }, { -4001, 10, -4 }, { 45571, 10, -4 }, { 4126, 10, -3 }, { 5773, 10, -3 }, { 49107, 10, -4 }, { 19604, 10, -4 }, { -38086, 10, -4 }, { 37298, 10, -4 }, { 65578, 10, -4 }, { 61267, 10, -4 }, { -47309, 10, -4 }, { 5644, 10, -4 }, { -23837, 10, -4 }, { -42192, 10, -4 }, { -60642, 10, -4 }, { -55525, 10, -4 }, { -6475, 10, -3 }, { 61234, 10, -4 }, { 20912, 10, -4 }, { 20486, 10, -4 }, { 45916, 10, -4 }, { 35759, 10, -4 }, { 27563, 10, -4 }, { 4208, 10, -3 }, { 75047, 10, -4 }, { 67386, 10, -4 }, { -35262, 10, -4 }, { -21532, 10, -4 }, { -1953, 10, -4 }, { -67938, 10, -4 }, { -58715, 10, -4 }, { -75128, 10, -4 }, { -5123, 10, -3 } }, y { { 10211, 10, -4 }, { -22276, 10, -4 }, { -13319, 10, -4 }, { 11228, 10, -4 }, { 9634, 10, -4 }, { 9068, 10, -4 }, { -6191, 10, -4 }, { 3737, 10, -4 }, { -12661, 10, -4 }, { 7194, 10, -4 }, { 916, 10, -3 }, { -717, 10, -4 }, { -10026, 10, -4 }, { -9204, 10, -4 }, { 725, 10, -4 }, { -10831, 10, -4 }, { 9949, 10, -4 }, { -214, 10, -3 }, { 10932, 10, -4 }, { -9296, 10, -4 }, { 12468, 10, -4 }, { 2354, 10, -4 }, { -20418, 10, -4 }, { 17419, 10, -4 }, { -377, 10, -4 }, { 14962, 10, -4 }, { -1374, 10, -4 }, { -1384, 10, -3 }, { -17859, 10, -4 }, { -14239, 10, -4 }, { 3428, 10, -4 }, { 18913, 10, -4 }, { 18823, 10, -4 }, { 8064, 10, -4 }, { -17092, 10, -4 }, { 21511, 10, -4 }, { 3545, 10, -4 }, { -28092, 10, -4 } }, z { { 3038, 10, -4 }, { -9723, 10, -4 }, { -4964, 10, -4 }, { 10637, 10, -4 }, { -7664, 10, -4 }, { -11244, 10, -4 }, { 9821, 10, -4 }, { 1023, 10, -4 }, { 7618, 10, -4 }, { -9978, 10, -4 }, { -717, 10, -3 }, { -704, 10, -4 }, { 21646, 10, -4 }, { -3383, 10, -4 }, { -12182, 10, -4 }, { -3381, 10, -4 }, { -1385, 10, -4 }, { -4682, 10, -4 }, { 5776, 10, -4 }, { 422, 10, -4 }, { 9578, 10, -4 }, { 6901, 10, -4 }, { 14375, 10, -4 }, { -14254, 10, -4 }, { -12537, 10, -4 }, { -16872, 10, -4 }, { 28178, 10, -4 }, { 18391, 10, -4 }, { 27624, 10, -4 }, { -5098, 10, -4 }, { -20737, 10, -4 }, { 8281, 10, -4 }, { -7898, 10, -4 }, { -2113, 10, -3 }, { -1599, 10, -4 }, { 1468, 10, -3 }, { 9875, 10, -4 }, { -10704, 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 "01A6A32500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 643775, 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 { 42143, 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 { "10 15 16558744637615933712", "10087517 78 9943535098266381571", "10299344 5 18335144185183694222", "10319926 262 17775282794284673355", "11089746 13 14045739309517985548", "11315181 36 18341335569799293281", "11524674 6 17132114650118004495", "11545043 162 17418089949005580259", "11646440 116 16559039306837757539", "12236239 1 18334017194155049025", "12596602 18 18060134375161457250", "12730499 353 15791734096893173288", "13533116 47 17894630336415336720", "13878862 14 13973384817776733600", "14123256 10 16877663465904782684", "14251758 9 16415479350458741860", "14251764 18 18408889546955855703", "14420673 8 18272092686272581143", "14528608 73 8214140759227348858", "14617045 38 17821731624266490618", "14840074 17 17822010912793779999", "15183329 4 18407758136089137567", "15348495 7 16629954538000572082", "15419008 47 16343986875417214368", "15537594 2 18040712567493494954", "15799311 1 18260842483207564786", "1813 80 17748833994564843741", "19489759 90 17489871536076896057", "21033648 29 15625933201626294467", "21150785 3 13767933424662948510", "21623969 137 16877949321241883146", "220451 1 18260832608977017711", "22061861 79 15936403429506328842", "22950370 63 18333167275808667308", "23016692 55 18411143532844597996", "23035841 295 18334296461312516466", "23516275 137 18193582007142202154", "23522609 53 18117305634000931668", "23559900 14 18058443369491822257", "2767999 5 11167940260140702394", "2838139 119 11312054344315297211", "3004659 81 18412831296062558404", "3472631 163 11025814089306550538", "351380 3 18260263045069450498", "397830 11 16199574926317596934", "4073 2 18117280478756487840", "4325135 7 8646771088550655899", "46194498 28 15068344527643944950", "465052 167 18410858767954665062", "5104073 3 17988083421528162249", "5207 217 12468361258114093540", "5385378 56 17560254509513224095", "54039377 194 18042401332351640786", "559249 180 18413670206312516143", "59755656 215 17703799080549031134", "7226269 152 17775570814833975449", "999808 66 17458641042330214195" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41931, 10, -2 }, { 1965, 10, -2 }, { 153, 10, -2 }, { 13, 10, -1 }, { 43, 10, -2 }, { 35, 10, -2 }, { -3, 10, -1 }, { 476, 10, -2 }, { -48, 10, -2 }, { -21, 10, -2 }, { 6, 10, -2 }, { 58, 10, -2 }, { 23, 10, -2 }, { -21, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 891062, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2322, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 78, 39, 2, 55, 3, 74, 5, 27, 68, 45, 61, 77, 34, 103, 4, 67, 10, 19, 86, 99, 48, 6, 85, 8, 101, 30, 100, 73, 37, 88, 69, 7, 95, 87, 63, 80, 18, 90, 22, 58, 43, 23, 32, 65, 15, 76, 91, 89, 9, 97, 92, 51, 46, 66, 21, 41, 13, 84, 53, 14, 11, 28, 81, 71, 54, 102, 47, 20, 16, 83, 94, 57, 70, 52, 29, 26, 59, 49, 42, 75, 98, 40, 36, 79, 25, 24, 35, 72, 60, 31, 12, 96, 33, 62, 38, 56, 64, 50, 82, 44, 93 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.36", "10 -0.15", "11 0.34", "12 0.09", "13 0.14", "14 -0.15", "15 -0.15", "16 0.08", "17 0.57", "18 0.54", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.15", "26 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.37", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.45", "4 -0.57", "5 -0.43", "6 -0.43", "7 -0.14", "8 0.08", "9 -0.15" } }, { 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 donor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 12 16 19 20 21 22 rings", "6 7 8 9 10 14 15 rings" } } }, count { heavy-atom 22, 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 33 } } }