PC-Compounds ::= { { id { id cid 5281703 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 10, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 7, 8, 9, 21, 11, 29, 14, 30, 10, 7, 10, 11, 9, 12, 13, 14, 12, 15, 22, 16, 17, 15, 23, 18, 24, 19, 25, 20, 26, 20, 27, 28, 31, 32, 33 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, 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 }, conformers { { x { { 3197, 10, -4 }, { -13981, 10, -4 }, { -34694, 10, -4 }, { -41315, 10, -4 }, { -9831, 10, -4 }, { -1539, 10, -3 }, { -10257, 10, -4 }, { 12052, 10, -4 }, { -18922, 10, -4 }, { -6027, 10, -4 }, { -29192, 10, -4 }, { 8343, 10, -4 }, { 26266, 10, -4 }, { -32715, 10, -4 }, { -37837, 10, -4 }, { 35898, 10, -4 }, { 30149, 10, -4 }, { 49324, 10, -4 }, { 43576, 10, -4 }, { 53162, 10, -4 }, { -11808, 10, -4 }, { 15281, 10, -4 }, { -48586, 10, -4 }, { 33291, 10, -4 }, { 22901, 10, -4 }, { 56787, 10, -4 }, { 4657, 10, -3 }, { 63615, 10, -4 }, { -27766, 10, -4 }, { -50449, 10, -4 }, { -7832, 10, -4 }, { -21213, 10, -4 }, { -4518, 10, -4 } }, y { { -5191, 10, -4 }, { -25989, 10, -4 }, { 24892, 10, -4 }, { -21751, 10, -4 }, { 3318, 10, -3 }, { 10368, 10, -4 }, { -2512, 10, -4 }, { 5385, 10, -4 }, { -13358, 10, -4 }, { 21622, 10, -4 }, { 12506, 10, -4 }, { 18215, 10, -4 }, { 1397, 10, -4 }, { -11265, 10, -4 }, { 1639, 10, -4 }, { 10163, 10, -4 }, { -11163, 10, -4 }, { 6395, 10, -4 }, { -14933, 10, -4 }, { -6154, 10, -4 }, { -33448, 10, -4 }, { 26449, 10, -4 }, { 3292, 10, -4 }, { 19933, 10, -4 }, { -18174, 10, -4 }, { 13207, 10, -4 }, { -24697, 10, -4 }, { -9092, 10, -4 }, { 31613, 10, -4 }, { -18419, 10, -4 }, { -43254, 10, -4 }, { -34886, 10, -4 }, { -28407, 10, -4 } }, z { { 1148, 10, -4 }, { 3795, 10, -4 }, { -1821, 10, -4 }, { 3674, 10, -4 }, { -3077, 10, -4 }, { -407, 10, -4 }, { 1015, 10, -4 }, { -272, 10, -4 }, { 2395, 10, -4 }, { -1824, 10, -4 }, { -465, 10, -4 }, { -1644, 10, -4 }, { 69, 10, -4 }, { 234, 10, -3 }, { 912, 10, -4 }, { 5128, 10, -4 }, { -466, 10, -3 }, { 5456, 10, -4 }, { -4331, 10, -4 }, { 726, 10, -4 }, { -8159, 10, -4 }, { -2875, 10, -4 }, { 868, 10, -4 }, { 9109, 10, -4 }, { -8728, 10, -4 }, { 944, 10, -3 }, { -8027, 10, -4 }, { 989, 10, -4 }, { -272, 10, -3 }, { 3402, 10, -4 }, { -54, 10, -2 }, { -13569, 10, -4 }, { -14583, 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 "005097A700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 752484, 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 { 40631, 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 { "10319926 262 18267846343208278978", "10411042 1 18265053724949179659", "10493431 412 18196661696630837161", "105312 117 17605542255073438749", "10616163 171 18410576184660503598", "10967382 1 17977668937457573421", "11014199 57 17550381187053916934", "11552529 35 17631730620307524022", "12173636 292 18265610975027266908", "12236239 1 17458064850211844664", "12553582 1 18122634017624821342", "13140716 1 17978516656633136923", "13544592 145 18127984018294418094", "138480 1 16176224168666488461", "14790565 3 17979080375185951993", "15042514 8 18408608067193788363", "15196674 1 18410575080784882024", "15352361 1 18337954600885947218", "15375358 24 18272087176092972654", "16752209 62 18335409158600790955", "16945 1 18050572034626091381", "17804303 29 18412830208903043448", "1813 80 17530682139008387148", "19141452 34 18272654596923050903", "19591789 44 18410293614134719211", "200 152 17489579035354926372", "20510252 161 18270962332368666688", "21065198 57 18412823578043133784", "21267235 1 18336274512711500946", "22182313 1 18269009608750639791", "2297311 6 18339935865542448284", "23366157 5 17824261733740290460", "23402539 116 18342731936317475543", "23557571 272 18342185479238911316", "23559900 14 18269272375150118846", "2748010 2 18410863122893175935", "335352 9 18337954467689330836", "34934 24 18336820974517555498", "4214541 1 18410856534307985184", "5104073 3 18413105035787176576", "559249 180 18261949636146506986", "59755656 215 18336827481725402983", "69090 78 18412540981673718390", "7364860 26 17978793741778984249", "8809292 202 18410295787651531800", "9709674 26 18342741767592762974" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40282, 10, -2 }, { 915, 10, -2 }, { 321, 10, -2 }, { 7, 10, -1 }, { 863, 10, -2 }, { 42, 10, -2 }, { 2, 10, -2 }, { 175, 10, -2 }, { -86, 10, -2 }, { -282, 10, -2 }, { 53, 10, -2 }, { 11, 10, -2 }, { 11, 10, -2 }, { 63, 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 { 89589, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2138, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 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 { "30", "1 -0.16", "10 0.47", "11 0.08", "12 -0.14", "13 0.03", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.28", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 -0.53", "30 0.45", "4 -0.53", "5 -0.57", "6 0.09", "7 0.08", "8 0.05", "9 0.08" } }, { 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 { 2, 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 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 1 6 7 8 10 12 rings", "6 13 16 17 18 19 20 rings", "6 6 7 9 11 14 15 rings" } } }, count { heavy-atom 21, 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 12 } } }