PC-Compounds ::= { { id { id cid 10731357 }, 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, n, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 12, 21, 10, 5, 6, 9, 5, 7, 8, 10, 7, 11, 22, 14, 23, 24, 13, 25, 15, 12, 26, 13, 27, 28, 29, 30, 16, 17, 18, 31, 19, 32, 20, 33, 20, 34, 35, 36, 37, 38 }, order { single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, 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, 34, 35, 36, 37, 38 }, conformers { { x { { -4716, 10, -3 }, { 16485, 10, -4 }, { -10027, 10, -4 }, { -661, 10, -4 }, { 1625, 10, -4 }, { -19774, 10, -4 }, { -14154, 10, -4 }, { 9097, 10, -4 }, { -12382, 10, -4 }, { 13899, 10, -4 }, { -3271, 10, -3 }, { -35017, 10, -4 }, { -24577, 10, -4 }, { 9123, 10, -4 }, { 24389, 10, -4 }, { 22043, 10, -4 }, { 35751, 10, -4 }, { 31765, 10, -4 }, { 45472, 10, -4 }, { 43479, 10, -4 }, { -56667, 10, -4 }, { -19241, 10, -4 }, { 6818, 10, -4 }, { 19214, 10, -4 }, { -4241, 10, -4 }, { -40019, 10, -4 }, { -26784, 10, -4 }, { 11765, 10, -4 }, { 16412, 10, -4 }, { -732, 10, -4 }, { 13052, 10, -4 }, { 37534, 10, -4 }, { 30216, 10, -4 }, { 54595, 10, -4 }, { 51048, 10, -4 }, { -53949, 10, -4 }, { -66015, 10, -4 }, { -58964, 10, -4 } }, y { { -16848, 10, -4 }, { 7465, 10, -4 }, { 499, 10, -4 }, { 19176, 10, -4 }, { 7814, 10, -4 }, { 7288, 10, -4 }, { 18856, 10, -4 }, { 2984, 10, -3 }, { -1167, 10, -3 }, { 3963, 10, -4 }, { 1358, 10, -4 }, { -10397, 10, -4 }, { -17252, 10, -4 }, { 41022, 10, -4 }, { -4403, 10, -4 }, { -8522, 10, -4 }, { -7488, 10, -4 }, { -16289, 10, -4 }, { -15256, 10, -4 }, { -19657, 10, -4 }, { -9498, 10, -4 }, { 26248, 10, -4 }, { 34221, 10, -4 }, { 25695, 10, -4 }, { -16305, 10, -4 }, { 6936, 10, -4 }, { -26693, 10, -4 }, { 3714, 10, -3 }, { 48722, 10, -4 }, { 45741, 10, -4 }, { -6093, 10, -4 }, { -419, 10, -3 }, { -1972, 10, -3 }, { -17881, 10, -4 }, { -25705, 10, -4 }, { -8709, 10, -4 }, { -15214, 10, -4 }, { 218, 10, -4 } }, z { { -1142, 10, -4 }, { -2082, 10, -3 }, { -3217, 10, -4 }, { 4698, 10, -4 }, { -2761, 10, -4 }, { 4024, 10, -4 }, { 8984, 10, -4 }, { 7754, 10, -4 }, { -9615, 10, -4 }, { -9099, 10, -4 }, { 481, 10, -3 }, { -1361, 10, -4 }, { -8865, 10, -4 }, { -273, 10, -3 }, { -228, 10, -3 }, { 10576, 10, -4 }, { -9292, 10, -4 }, { 16879, 10, -4 }, { -2988, 10, -4 }, { 10097, 10, -4 }, { 6346, 10, -4 }, { 15027, 10, -4 }, { 17551, 10, -4 }, { 857, 10, -3 }, { -15055, 10, -4 }, { 10524, 10, -4 }, { -13705, 10, -4 }, { -12623, 10, -4 }, { -16, 10, -4 }, { -3474, 10, -4 }, { 16125, 10, -4 }, { -19473, 10, -4 }, { 27067, 10, -4 }, { -8266, 10, -4 }, { 15004, 10, -4 }, { 1694, 10, -3 }, { 6072, 10, -4 }, { 1811, 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 "00A3BF5D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 622445, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35621, 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 { "10369192 42 16987132012504382376", "11265709 11 18412263925996809272", "11578080 2 18042384911974256692", "11582403 64 15144345163436438500", "12236239 1 18188216411914805598", "12403259 327 15267340746975898463", "12553582 1 18413099559203161734", "12633257 1 16630231576350289482", "12644460 14 18198073679681430929", "12714826 92 18188481385368455549", "12788726 201 18336558105222957794", "12824470 246 17968651610506522314", "13004483 165 18338785724460339848", "13009979 54 18117273654201465986", "13052359 8 17976533914988083317", "13140716 1 18271807869837967609", "13540713 5 17772189971529579119", "14022347 108 18270984386941231775", "14178342 30 17773332144713948465", "14420673 8 17334779682914528726", "14787075 74 18335424629695658628", "15042514 8 18196657285002474465", "15375462 189 18408324405952038978", "15475509 35 17969513778442868755", "17349148 13 17632293501984073821", "1813 80 18412826880229354134", "18222031 100 18131345319492199687", "200 152 17749392524975954226", "20291156 8 18408601440059309042", "20369508 70 18338233868586850535", "20600515 1 17987244326246989856", "20832881 197 18260828190099339739", "21033648 29 16916495952891935059", "21250096 35 18408036290903323099", "21421861 104 18339640173749591729", "21650355 55 18269830913644937944", "22112679 90 18339378365591652860", "2255824 54 18194405712806355189", "2297311 6 18130235852663078998", "23366157 5 18192429903491575717", "23419403 2 17844214442104993809", "23559900 14 17631749269002373541", "25147074 1 17772748518983136599", "314173 41 18410859888245212427", "3411729 13 17773311447003331504", "394222 165 17697600244371505705", "4409770 3 17901661571140916005", "465052 167 18338527434239981891", "4990 188 14995998869927706455", "5104073 3 17986968534471711963", "5902787 121 18342740744968280261", "7364860 26 18127412465089193684", "7970288 3 18411135827099470395", "81228 2 17986402083043790233", "8863177 126 17970924477747335475", "90316 7 18268430131451898432", "9841814 1 18342184413607084329" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41545, 10, -2 }, { 873, 10, -2 }, { 324, 10, -2 }, { 131, 10, -2 }, { 446, 10, -2 }, { 406, 10, -2 }, { 9, 10, -2 }, { -854, 10, -2 }, { -162, 10, -2 }, { -87, 10, -2 }, { -34, 10, -2 }, { -91, 10, -2 }, { -2, 10, -1 }, { -102, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 911451, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2272, 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 { "29", "1 -0.36", "10 0.57", "11 -0.11", "12 0.08", "13 -0.15", "15 0.09", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.28", "22 0.15", "25 0.15", "26 0.15", "27 0.15", "3 0.33", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.18", "5 -0.24", "6 -0.2", "7 -0.15", "8 0.18", "9 -0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 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 1 acceptor", "1 14 hydrophobe", "1 2 acceptor", "1 3 cation", "5 3 4 5 6 7 rings", "6 15 16 17 18 19 20 rings", "6 3 6 9 11 12 13 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 1 } } }