PC-Compounds ::= { { id { id cid 16774741 }, 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 { o, o, o, 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 }, charge { { aid 6, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 18, 24, 19, 25, 13, 23, 39, 23, 9, 9, 10, 13, 26, 20, 12, 14, 13, 15, 16, 17, 23, 21, 27, 19, 28, 18, 29, 20, 30, 22, 22, 21, 31, 32, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, 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, 34, 35, 36, 37, 38, 39 }, conformers { { x { { -41237, 10, -4 }, { -56238, 10, -4 }, { -6947, 10, -4 }, { 27063, 10, -4 }, { 7852, 10, -4 }, { 6125, 10, -3 }, { 64347, 10, -4 }, { 1238, 10, -4 }, { 5678, 10, -3 }, { 15105, 10, -4 }, { -22648, 10, -4 }, { 23708, 10, -4 }, { -8663, 10, -4 }, { 20309, 10, -4 }, { -33004, 10, -4 }, { -25415, 10, -4 }, { 37517, 10, -4 }, { -38539, 10, -4 }, { -46128, 10, -4 }, { 42723, 10, -4 }, { 34119, 10, -4 }, { -48896, 10, -4 }, { 18588, 10, -4 }, { -30178, 10, -4 }, { -52706, 10, -4 }, { -1794, 10, -4 }, { 14396, 10, -4 }, { -30359, 10, -4 }, { -17301, 10, -4 }, { 44193, 10, -4 }, { 37834, 10, -4 }, { -59123, 10, -4 }, { -22986, 10, -4 }, { -25483, 10, -4 }, { -34141, 10, -4 }, { -48454, 10, -4 }, { -46171, 10, -4 }, { -6196, 10, -3 }, { 23551, 10, -4 } }, y { { -26095, 10, -4 }, { 17892, 10, -4 }, { 21884, 10, -4 }, { -31411, 10, -4 }, { -23676, 10, -4 }, { 19558, 10, -4 }, { -1431, 10, -4 }, { 62, 10, -3 }, { 8213, 10, -4 }, { 2339, 10, -4 }, { 5175, 10, -4 }, { -824, 10, -3 }, { 10144, 10, -4 }, { 14866, 10, -4 }, { 13976, 10, -4 }, { -8291, 10, -4 }, { -6294, 10, -4 }, { -12956, 10, -4 }, { 9309, 10, -4 }, { 6228, 10, -4 }, { 16808, 10, -4 }, { -4157, 10, -4 }, { -21446, 10, -4 }, { -34536, 10, -4 }, { 3152, 10, -3 }, { -8606, 10, -4 }, { 23576, 10, -4 }, { 24334, 10, -4 }, { -14827, 10, -4 }, { -14519, 10, -4 }, { 26694, 10, -4 }, { -7792, 10, -4 }, { -35048, 10, -4 }, { -31646, 10, -4 }, { -4465, 10, -3 }, { 3616, 10, -3 }, { 32562, 10, -4 }, { 36907, 10, -4 }, { -40262, 10, -4 } }, z { { 5605, 10, -4 }, { -5292, 10, -4 }, { 5613, 10, -4 }, { -2583, 10, -4 }, { -11953, 10, -4 }, { 4016, 10, -4 }, { -1618, 10, -4 }, { -17, 10, -3 }, { 1056, 10, -4 }, { 87, 10, -4 }, { 1691, 10, -4 }, { -2858, 10, -4 }, { 251, 10, -3 }, { 3347, 10, -4 }, { -1454, 10, -4 }, { 4064, 10, -4 }, { -2538, 10, -4 }, { 3291, 10, -4 }, { -2221, 10, -4 }, { 727, 10, -4 }, { 367, 10, -3 }, { 15, 10, -3 }, { -6303, 10, -4 }, { 8768, 10, -4 }, { -7606, 10, -4 }, { -3097, 10, -4 }, { 5753, 10, -4 }, { -3291, 10, -4 }, { 6997, 10, -4 }, { -4994, 10, -4 }, { 6252, 10, -4 }, { -452, 10, -4 }, { 521, 10, -4 }, { 18234, 10, -4 }, { 10152, 10, -4 }, { 1359, 10, -4 }, { -16334, 10, -4 }, { -9895, 10, -4 }, { -4941, 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 "00FFF65500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1036872, 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 { 61041, 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 17703784795498399657", "10411042 1 17830740112571122275", "10616163 171 18339645641490969807", "10675989 125 17833547895521082881", "10835480 77 18411413977892313165", "10906281 52 17988092080214255673", "11488393 25 17201945664475047174", "11578080 2 17097195148377473422", "11719270 70 18270955757448910858", "12403259 118 18189048849681105932", "12403259 415 18201435951916497912", "12788726 201 17631169676309572049", "13402501 40 18340491165737499011", "13583140 156 18201998867552268077", "14790565 3 18194403527322252628", "15196674 1 18411983550595263742", "15375358 24 18411419488587976791", "17844677 252 18262807383558990057", "17980427 23 17676493898984462628", "18608769 82 18336550516933936083", "18681886 176 18339640152934248472", "200 152 17918273147247055273", "20645477 56 18334012766555534749", "20645477 70 17845936230000164573", "21033648 29 18129929195955826888", "21279426 13 18341902861822421366", "21709351 56 18336823181935658156", "22393880 68 18411428280133214302", "23402539 116 18187079581131500200", "23559900 14 18412539907668592305", "23569914 152 16478541577719140101", "3004659 81 18190181196106863626", "34934 24 18411413986534371559", "3545911 37 18411419501404566761", "4073 2 18260833721647990722", "4214541 1 18408604777459992017", "474229 33 18342460391479336610", "5104073 3 18335990757592349547", "5283173 99 18335979783909125233", "59755656 215 18339362968349940884", "9709674 26 18412268315880972071" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46344, 10, -2 }, { 1394, 10, -2 }, { 345, 10, -2 }, { 78, 10, -2 }, { 61, 10, -1 }, { 185, 10, -2 }, { 4, 10, -2 }, { -587, 10, -2 }, { 42, 10, -2 }, { -301, 10, -2 }, { 2, 10, -2 }, { -18, 10, -2 }, { 15, 10, -2 }, { 204, 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 { 9982, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2547, 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, 12, 16, 10, 17, 9, 5, 11, 4, 15, 8, 3, 7, 2, 13, 14, 6 } } } } }, 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 0.12", "11 0.09", "12 0.09", "13 0.54", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 0.08", "2 -0.36", "20 0.13", "21 -0.15", "22 -0.15", "23 0.63", "24 0.28", "25 0.28", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "39 0.5", "4 -0.65", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.55", "9 0.91" } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 8 donor", "3 4 5 23 anion", "6 10 12 14 17 20 21 rings", "6 11 15 16 18 19 22 rings" } } }, count { heavy-atom 25, 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 3 } } }