PC-Compounds ::= { { id { id cid 14896046 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { cl, cl, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11 }, aid2 { 5, 11, 7, 5, 6, 7, 8, 9, 12, 11, 10, 13, 10, 14, 15, 16, 17 }, order { single, single, double, single, double, single, double, 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 }, conformers { { x { { -812, 10, -4 }, { 38082, 10, -4 }, { 17964, 10, -4 }, { -1304, 10, -4 }, { -854, 10, -3 }, { -786, 10, -3 }, { 13112, 10, -4 }, { -2233, 10, -3 }, { -2165, 10, -3 }, { -28885, 10, -4 }, { 22223, 10, -4 }, { -2383, 10, -4 }, { -28115, 10, -4 }, { -26757, 10, -4 }, { -39622, 10, -4 }, { 17713, 10, -4 }, { 23723, 10, -4 } }, y { { -2501, 10, -3 }, { 2137, 10, -4 }, { -4939, 10, -4 }, { 2008, 10, -4 }, { -9598, 10, -4 }, { 14297, 10, -4 }, { 178, 10, -3 }, { -8912, 10, -4 }, { 1498, 10, -3 }, { 3376, 10, -4 }, { 9881, 10, -4 }, { 23431, 10, -4 }, { -17862, 10, -4 }, { 24547, 10, -4 }, { 3911, 10, -4 }, { 10727, 10, -4 }, { 19837, 10, -4 } }, z { { -2127, 10, -4 }, { -7388, 10, -4 }, { 13126, 10, -4 }, { 1655, 10, -4 }, { -1092, 10, -4 }, { 2416, 10, -4 }, { 382, 10, -3 }, { -3079, 10, -4 }, { 429, 10, -4 }, { -2319, 10, -4 }, { -544, 10, -3 }, { 4592, 10, -4 }, { -5229, 10, -4 }, { 1031, 10, -4 }, { -3864, 10, -4 }, { -15364, 10, -4 }, { -1183, 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 "00E34BAE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 293153, 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 { 10148, 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 { "12716758 59 18341896350298104672", "12897270 3 18411701006103014268", "13024252 1 15213298664165384549", "14325111 11 18410858741710217716", "14993402 34 18333729130424031181", "15310529 11 17095793369683110901", "15775835 57 18041000622270321868", "16945 1 18342447132751633697", "20201158 50 17632589240325687118", "20645464 45 17702926141367820744", "20645476 183 18113335344630402735", "20653085 51 18115040700392824524", "20871998 184 18128261288097466111", "21040471 1 18341885269182267267", "22802520 49 18129110085499237150", "23235685 24 18412261714167864109", "23402539 116 18343860026467910564", "23463225 33 18191298278530341226", "23552423 10 18193835934123984375", "23559900 14 18202848747718392524", "2748010 2 17908125926543972263", "5084963 1 17989208152686857073", "53812653 8 18408603664646380201" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22425, 10, -2 }, { 467, 10, -2 }, { 192, 10, -2 }, { 85, 10, -2 }, { 316, 10, -2 }, { 102, 10, -2 }, { -11, 10, -2 }, { -116, 10, -2 }, { 11, 10, -1 }, { -69, 10, -2 }, { 9, 10, -2 }, { 4, 10, -1 }, { 4, 10, -2 }, { -26, 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 { 446234, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1348, 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, 17, 12, 14, 3, 9, 6, 13, 16, 4, 11, 5, 10, 2, 15, 7, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.18", "10 -0.15", "11 0.35", "12 0.15", "13 0.15", "14 0.15", "15 0.15", "2 -0.29", "3 -0.57", "4 0.09", "5 0.18", "6 -0.15", "7 0.42", "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 { "2", "1 3 acceptor", "6 4 5 6 8 9 10 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 2 } } }