PC-Compounds ::= { { id { id cid 65059 }, 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 }, element { p, o, o, o, o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21 }, aid2 { 4, 5, 6, 8, 14, 17, 15, 31, 18, 36, 37, 22, 14, 19, 20, 19, 23, 33, 20, 21, 22, 23, 23, 34, 35, 16, 24, 16, 17, 25, 26, 27, 18, 28, 29, 30, 21, 32, 22 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 2, top 9, bottom 16, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 16, bottom 17, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 15, bottom 18, below 28, parity clockwise, 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 }, conformers { { x { { -47803, 10, -4 }, { -11861, 10, -4 }, { -13406, 10, -4 }, { -37384, 10, -4 }, { -40073, 10, -4 }, { -59288, 10, -4 }, { 4308, 10, -3 }, { -52755, 10, -4 }, { 884, 10, -3 }, { 31309, 10, -4 }, { 14665, 10, -4 }, { 48842, 10, -4 }, { 53419, 10, -4 }, { 348, 10, -4 }, { -16561, 10, -4 }, { -3634, 10, -4 }, { -22749, 10, -4 }, { -32234, 10, -4 }, { 2237, 10, -3 }, { 4606, 10, -4 }, { 25817, 10, -4 }, { 39759, 10, -4 }, { 44692, 10, -4 }, { 566, 10, -3 }, { -2299, 10, -3 }, { -5521, 10, -4 }, { 4129, 10, -4 }, { -27856, 10, -4 }, { -26946, 10, -4 }, { -40473, 10, -4 }, { -8926, 10, -4 }, { -5867, 10, -4 }, { 28789, 10, -4 }, { 6345, 10, -3 }, { 50114, 10, -4 }, { -44186, 10, -4 }, { -67361, 10, -4 } }, y { { -13747, 10, -4 }, { 8893, 10, -4 }, { 38388, 10, -4 }, { -2217, 10, -4 }, { -21398, 10, -4 }, { -5393, 10, -4 }, { -284, 10, -2 }, { -22549, 10, -4 }, { 88, 10, -3 }, { 9975, 10, -4 }, { -20549, 10, -4 }, { -6277, 10, -4 }, { 16513, 10, -4 }, { 12607, 10, -4 }, { 26205, 10, -4 }, { 19437, 10, -4 }, { 16386, 10, -4 }, { 6523, 10, -4 }, { 226, 10, -4 }, { -12045, 10, -4 }, { -12808, 10, -4 }, { -16753, 10, -4 }, { 6105, 10, -4 }, { 19486, 10, -4 }, { 28653, 10, -4 }, { 12045, 10, -4 }, { 26321, 10, -4 }, { 21477, 10, -4 }, { 569, 10, -4 }, { 11878, 10, -4 }, { 3632, 10, -3 }, { -14649, 10, -4 }, { 19686, 10, -4 }, { 15019, 10, -4 }, { 25982, 10, -4 }, { -29366, 10, -4 }, { -10086, 10, -4 } }, z { { 1878, 10, -4 }, { 9009, 10, -4 }, { 24, 10, -4 }, { 6428, 10, -4 }, { -10089, 10, -4 }, { -5856, 10, -4 }, { -3392, 10, -4 }, { 12978, 10, -4 }, { 64, 10, -3 }, { 2709, 10, -4 }, { -2789, 10, -4 }, { 432, 10, -4 }, { 4333, 10, -4 }, { 2377, 10, -4 }, { -668, 10, -3 }, { -10628, 10, -4 }, { 3213, 10, -4 }, { -3462, 10, -4 }, { 86, 10, -3 }, { -1612, 10, -4 }, { -1227, 10, -4 }, { -154, 10, -3 }, { 2394, 10, -4 }, { 9058, 10, -4 }, { -15175, 10, -4 }, { -18502, 10, -4 }, { -14108, 10, -4 }, { 11465, 10, -4 }, { -10973, 10, -4 }, { -8279, 10, -4 }, { 8395, 10, -4 }, { -2347, 10, -4 }, { 4226, 10, -4 }, { 4327, 10, -4 }, { 5832, 10, -4 }, { -14066, 10, -4 }, { -8858, 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 "0000FE2300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 230961, 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 { 764, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11806522 49 18408605867959549069", "12403259 226 18338232653301399552", "12403260 363 18261109617878850008", "12623949 98 18059872639807654982", "12916754 54 18268995297734707152", "13544653 18 18409453600483848001", "14787075 74 18335701697481964320", "14790565 3 17400924596690409925", "15196674 1 18411982429608552635", "15352361 1 18409168831420377491", "15927050 60 17331967625548117172", "17349148 13 17530690887598104408", "17492 89 18339078164737119938", "19141452 34 18339368448992272889", "20261772 1 18131629006361522879", "21065198 57 18122626050803365352", "21673915 165 18412825797850064262", "221490 88 18340488842518744926", "22393880 68 18043244639619064902", "23402539 116 18040995137649650361", "23557571 272 18334292033386240477", "23559900 14 18266170635214931296", "2871803 45 18334290938174666251", "314194 84 18269275823703032295", "350125 39 18413387636250935738", "4325135 7 18342175587654974004", "46194498 28 17459743916927763575", "474229 33 18411417345225294234", "5104073 3 18270115708725963848", "5283173 99 17969209063250354549", "59554788 248 17631726050519830998", "7495541 125 17917985079901513130", "9709674 26 18053663568674687079" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41119, 10, -2 }, { 1181, 10, -2 }, { 328, 10, -2 }, { 84, 10, -2 }, { 272, 10, -2 }, { 11, 10, -1 }, { 1, 10, -2 }, { -669, 10, -2 }, { -93, 10, -2 }, { 108, 10, -2 }, { 3, 10, -1 }, { 62, 10, -2 }, { -4, 10, -2 }, { 87, 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 { 871113, 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 { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 35, 19, 23, 32, 41, 20, 24, 3, 36, 16, 9, 12, 38, 33, 7, 28, 5, 11, 6, 42, 10, 27, 31, 8, 2, 39, 18, 15, 34, 26, 13, 40, 30, 21, 14, 37, 4, 25, 17, 29, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 1.51", "10 -0.53", "11 -0.57", "12 -0.66", "13 -0.85", "14 0.54", "15 0.28", "17 0.28", "18 0.28", "19 -0.07", "2 -0.56", "20 0.04", "21 0.14", "22 0.87", "23 0.55", "3 -0.68", "31 0.4", "32 0.15", "33 0.4", "34 0.4", "35 0.4", "36 0.5", "37 0.5", "4 -0.55", "5 -0.77", "6 -0.77", "7 -0.57", "8 -0.7", "9 0.05" } }, { 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 { "15", "1 10 donor", "1 12 donor", "1 13 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 9 11 20 cation", "4 1 5 6 8 anion", "5 2 14 15 16 17 rings", "5 9 11 19 20 21 rings", "6 10 12 19 21 22 23 rings" } } }, count { heavy-atom 23, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }