PC-Compounds ::= { { id { id cid 4771 }, 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 }, element { 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, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11 }, aid2 { 2, 20, 21, 3, 4, 5, 6, 12, 13, 14, 15, 16, 17, 18, 19, 7, 8, 9, 22, 10, 23, 11, 24, 11, 25, 26 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 33888, 10, -4 }, { 20831, 10, -4 }, { 9797, 10, -4 }, { 19984, 10, -4 }, { 2066, 10, -3 }, { -4494, 10, -4 }, { -10899, 10, -4 }, { -10902, 10, -4 }, { -24089, 10, -4 }, { -2409, 10, -3 }, { -30685, 10, -4 }, { 11121, 10, -4 }, { 11183, 10, -4 }, { 10955, 10, -4 }, { 28508, 10, -4 }, { 19909, 10, -4 }, { 11594, 10, -4 }, { 29165, 10, -4 }, { 21153, 10, -4 }, { 4141, 10, -3 }, { 34644, 10, -4 }, { -5866, 10, -4 }, { -5874, 10, -4 }, { -29225, 10, -4 }, { -29228, 10, -4 }, { -40955, 10, -4 } }, y { { 526, 10, -4 }, { 2, 10, -4 }, { -13, 10, -4 }, { 12309, 10, -4 }, { -12787, 10, -4 }, { -1, 10, -3 }, { -12087, 10, -4 }, { 12072, 10, -4 }, { -12084, 10, -4 }, { 12076, 10, -4 }, { -3, 10, -4 }, { 8704, 10, -4 }, { -8688, 10, -4 }, { 12108, 10, -4 }, { 12778, 10, -4 }, { 21615, 10, -4 }, { -13436, 10, -4 }, { -13122, 10, -4 }, { -21759, 10, -4 }, { 806, 10, -4 }, { 9155, 10, -4 }, { -21551, 10, -4 }, { 21535, 10, -4 }, { -21488, 10, -4 }, { 21482, 10, -4 }, { 1, 10, -4 } }, z { { -5981, 10, -4 }, { 827, 10, -4 }, { -1008, 10, -3 }, { 9959, 10, -4 }, { 931, 10, -3 }, { -5158, 10, -4 }, { -294, 10, -3 }, { -2966, 10, -4 }, { 1598, 10, -4 }, { 1574, 10, -4 }, { 3855, 10, -4 }, { -1666, 10, -3 }, { -16698, 10, -4 }, { 16155, 10, -4 }, { 16848, 10, -4 }, { 4167, 10, -4 }, { 15419, 10, -4 }, { 16229, 10, -4 }, { 3031, 10, -4 }, { 895, 10, -4 }, { -11359, 10, -4 }, { -4687, 10, -4 }, { -4733, 10, -4 }, { 3371, 10, -4 }, { 3327, 10, -4 }, { 7387, 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 "000012A300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 203631, 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 { 20297, 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 { "10857977 72 18411699932661695145", "12696612 119 18270111447923720376", "12932764 1 18411414016345863591", "14325111 11 18409731720727116637", "15076042 46 18265329499897100905", "15775835 57 18336552629060475665", "16945 1 18261668259505228749", "19973954 147 18202564007432705664", "20201158 50 17917715677560828495", "20528008 55 18341607144506933221", "20645464 45 17988928863959283007", "20653085 51 10951780723780022903", "20871998 184 18200601418275085943", "21028194 46 14764628616261068981", "22445834 79 18186799141057382843", "23552423 10 18115873073496797101", "29004967 10 14923945651991747092", "3248919 1 17240480316600531035", "369184 2 18411693292642177543", "5084963 1 18041279872379827597", "8030462 33 18334849528446125399" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22139, 10, -2 }, { 487, 10, -2 }, { 144, 10, -2 }, { 96, 10, -2 }, { 62, 10, -2 }, { 2, 10, -2 }, { -3, 10, -2 }, { 0, 10, 0 }, { -59, 10, -2 }, { -31, 10, -2 }, { -24, 10, -2 }, { 43, 10, -2 }, { -1, 10, -2 }, { -1, 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 { 447805, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1307, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 4, 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 { "16", "1 -0.99", "10 -0.15", "11 -0.15", "2 0.27", "20 0.36", "21 0.36", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 0.14", "6 -0.14", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 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 { "4", "1 1 cation", "1 1 donor", "3 2 4 5 hydrophobe", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 11, 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 } } }