PC-Compound ::= { id { id cid 300509 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, o, o, n, n, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 11, 12, 12, 12 }, aid2 { 10, 13, 7, 8, 9, 10, 10, 13, 19, 9, 20, 21, 11, 12, 14, 15, 11, 13, 16, 17, 18 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 21788, 10, -4 }, { -23817, 10, -4 }, { -27833, 10, -4 }, { 1181, 10, -3 }, { -934, 10, -4 }, { 1002, 10, -4 }, { -23781, 10, -4 }, { 24834, 10, -4 }, { 96, 10, -4 }, { 11686, 10, -4 }, { -11959, 10, -4 }, { 30128, 10, -4 }, { -13021, 10, -4 }, { 24523, 10, -4 }, { 31964, 10, -4 }, { 3109, 10, -3 }, { 23487, 10, -4 }, { 39999, 10, -4 }, { -128, 10, -3 }, { -7423, 10, -4 }, { 9888, 10, -4 } }, y { { 19567, 10, -4 }, { 17413, 10, -4 }, { -13071, 10, -4 }, { -1396, 10, -4 }, { 18217, 10, -4 }, { -22888, 10, -4 }, { -9303, 10, -4 }, { -7988, 10, -4 }, { -9204, 10, -4 }, { 12518, 10, -4 }, { -3102, 10, -4 }, { -12382, 10, -4 }, { 1162, 10, -3 }, { -16215, 10, -4 }, { -811, 10, -4 }, { -3883, 10, -4 }, { -19695, 10, -4 }, { -1698, 10, -3 }, { 28279, 10, -4 }, { -28484, 10, -4 }, { -27636, 10, -4 } }, z { { 164, 10, -4 }, { 918, 10, -4 }, { 8375, 10, -4 }, { -2454, 10, -4 }, { 537, 10, -4 }, { -5084, 10, -4 }, { -2632, 10, -4 }, { -3687, 10, -4 }, { -3212, 10, -4 }, { -548, 10, -4 }, { -2097, 10, -4 }, { 9807, 10, -4 }, { -88, 10, -4 }, { -10897, 10, -4 }, { -7935, 10, -4 }, { 16647, 10, -4 }, { 14522, 10, -4 }, { 8705, 10, -4 }, { 1911, 10, -4 }, { -5587, 10, -4 }, { -4419, 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 "000495DD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 351874, 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 { 30446, 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 { "12382932 28 18195523684324804330", "12524768 44 18198912602405054790", "13140716 1 18411982425208415489", "13380535 76 18194958535574863727", "161256 15 18268441289760829844", "16945 1 18195533579781839021", "193761 8 18411418444510185676", "19973954 147 18410857667746860605", "20588541 1 18051133596735253589", "20653091 64 18187363246747110880", "20871998 184 18271519797754092550", "21501502 16 18410014342544705645", "2334 1 18411701027525265596", "23463225 33 18336546032085673772", "23552423 10 18261115209383099892", "23559900 14 18055359033898144494", "241688 4 18408604734088313032", "2748010 2 18411697694641154596", "5084963 1 17989490727154343302", "5255222 1 18053940933352091713", "528862 383 18264486376421304226" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23, 10, 1 }, { 397, 10, -2 }, { 228, 10, -2 }, { 75, 10, -2 }, { 54, 10, -2 }, { 35, 10, -2 }, { 9, 10, -2 }, { -81, 10, -2 }, { 89, 10, -2 }, { -1, 10, -1 }, { 0, 10, 0 }, { 16, 10, -2 }, { -22, 10, -2 }, { -5, 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 { 476619, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1298, 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, 3, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "15", "1 -0.57", "10 0.69", "11 0.31", "13 0.62", "19 0.37", "2 -0.57", "20 0.4", "21 0.4", "3 -0.16", "4 -0.47", "5 -0.49", "6 -0.9", "7 -0.13", "8 0.3", "9 0.21" } }, { 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 "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "6", "1 1 acceptor", "1 2 acceptor", "1 5 donor", "1 6 cation", "1 6 donor", "6 4 5 9 10 11 13 rings" } } }, count { heavy-atom 13, 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 11 } }