PC-Compounds ::= { { id { id cid 1775 }, 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 }, element { o, o, n, n, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 8, 9, 5, 9, 20, 8, 9, 21, 6, 7, 8, 10, 12, 11, 13, 14, 22, 15, 23, 16, 24, 17, 25, 18, 26, 19, 27, 18, 28, 19, 29, 30, 31 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -1232, 10, -4 }, { 896, 10, -4 }, { 499, 10, -4 }, { -2, 10, -4 }, { 36, 10, -4 }, { -12795, 10, -4 }, { 1278, 10, -3 }, { -452, 10, -4 }, { 516, 10, -4 }, { -15007, 10, -4 }, { 14961, 10, -4 }, { -22256, 10, -4 }, { 22297, 10, -4 }, { -26679, 10, -4 }, { 26566, 10, -4 }, { -33928, 10, -4 }, { 33903, 10, -4 }, { -36139, 10, -4 }, { 36036, 10, -4 }, { 939, 10, -4 }, { -176, 10, -4 }, { -7746, 10, -4 }, { 7709, 10, -4 }, { -20944, 10, -4 }, { 21196, 10, -4 }, { -28395, 10, -4 }, { 28232, 10, -4 }, { -41297, 10, -4 }, { 41295, 10, -4 }, { -45224, 10, -4 }, { 45076, 10, -4 } }, y { { 10446, 10, -4 }, { 38139, 10, -4 }, { 1487, 10, -3 }, { 27126, 10, -4 }, { 4648, 10, -4 }, { -3745, 10, -4 }, { -3787, 10, -4 }, { 14069, 10, -4 }, { 27937, 10, -4 }, { -13398, 10, -4 }, { -11878, 10, -4 }, { -1727, 10, -4 }, { -3436, 10, -4 }, { -21033, 10, -4 }, { -19559, 10, -4 }, { -9363, 10, -4 }, { -11116, 10, -4 }, { -19015, 10, -4 }, { -19177, 10, -4 }, { 12719, 10, -4 }, { 35143, 10, -4 }, { -15167, 10, -4 }, { -1229, 10, -3 }, { 566, 10, -3 }, { 2728, 10, -4 }, { -28559, 10, -4 }, { -2583, 10, -3 }, { -7798, 10, -4 }, { -10805, 10, -4 }, { -24962, 10, -4 }, { -25151, 10, -4 } }, z { { 23893, 10, -4 }, { -12441, 10, -4 }, { -10508, 10, -4 }, { 7981, 10, -4 }, { -49, 10, -4 }, { -3, 10, -2 }, { -1087, 10, -4 }, { 12213, 10, -4 }, { -5704, 10, -4 }, { 9524, 10, -4 }, { -12273, 10, -4 }, { -1035, 10, -3 }, { 9143, 10, -4 }, { 9298, 10, -4 }, { -1322, 10, -3 }, { -10575, 10, -4 }, { 8194, 10, -4 }, { -75, 10, -3 }, { -2989, 10, -4 }, { -20427, 10, -4 }, { 14178, 10, -4 }, { 17409, 10, -4 }, { -20357, 10, -4 }, { -18191, 10, -4 }, { 1799, 10, -3 }, { 16938, 10, -4 }, { -21929, 10, -4 }, { -18398, 10, -4 }, { 16145, 10, -4 }, { -929, 10, -4 }, { -373, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000006EF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 555063, 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 { 35596, 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 { "1 1 17762338419467690861", "11322862 65 17552373080656533967", "11578080 2 15145685291853182948", "11833330 49 18116427051163745628", "12363563 72 18410012139021189822", "12532896 13 17618781358207707268", "12592029 89 17684090558107534624", "12707595 3 18261400004427994227", "12788726 201 18118119173804412880", "13134695 92 17988349481825126801", "13681431 1 18339087110683999060", "14004458 79 18190465960775251012", "14181834 199 17985819565255888999", "14648413 74 18044366369418429821", "14817 1 9942366394213898096", "15490181 7 17329151269283172421", "15852999 172 17334479520302004238", "15906896 17 17391093442324210576", "16945 1 17914629249642811697", "17357779 13 18201424848961612606", "1813 80 18340222833239323191", "18186145 218 11963388518529280438", "20361792 2 18413114969540486607", "20600515 1 18411707598930775442", "20645477 70 18049152565252347983", "20671657 53 18335703866224242331", "20711985 344 18192992617021004338", "21285901 2 18127680544326217927", "21296965 67 18413387639913257579", "21304303 282 17251134395569699420", "21452121 199 18267014145290467027", "21524375 3 17113265438329693492", "22112679 90 18051169992456957364", "23419403 2 17629164239719203097", "23526113 38 18261379100927328455", "23557571 272 18338509738778855094", "23559900 14 18189881051403358626", "2748010 2 18340189856406214260", "298252 57 16818833284137964137", "3729539 64 17685242820877387228", "458136 41 17472157527305887139", "576247 118 18411140237992933799", "7364860 26 18049161360806520325", "81228 2 18196099845433948233", "84936 31 17983572189174115925", "9981440 41 16479885297498696626" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36931, 10, -2 }, { 511, 10, -2 }, { 335, 10, -2 }, { 155, 10, -2 }, { 0, 10, 0 }, { 349, 10, -2 }, { 35, 10, -2 }, { -566, 10, -2 }, { -51, 10, -2 }, { 1, 10, -2 }, { -7, 10, -1 }, { 5, 10, -2 }, { 29, 10, -2 }, { 54, 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 { 817063, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1972, 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, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.37", "21 0.37", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.73", "30 0.15", "31 0.15", "4 -0.49", "5 0.65", "6 -0.14", "7 -0.14", "8 0.57", "9 0.69" } }, { 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 { 26, 10, -1 } }, { 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 2 acceptor", "1 3 donor", "1 4 donor", "5 3 4 5 8 9 rings", "6 6 10 12 14 16 18 rings", "6 7 11 13 15 17 19 rings" } } }, count { heavy-atom 19, 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 5 } } }