PC-Compounds ::= { { id { id cid 3561 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { i, cl, cl, cl, o, c, c, c, c, c, c, c, c, c, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 12, 12, 12, 13 }, aid2 { 14, 7, 9, 11, 6, 12, 7, 8, 10, 9, 15, 11, 11, 16, 13, 17, 18, 14 }, order { single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, triple } }, 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 }, conformers { { x { { -64046, 10, -4 }, { -3371, 10, -4 }, { 3426, 10, -3 }, { 45745, 10, -4 }, { -11099, 10, -4 }, { 2063, 10, -4 }, { 7008, 10, -4 }, { 10634, 10, -4 }, { 24152, 10, -4 }, { 20526, 10, -4 }, { 29098, 10, -4 }, { -18419, 10, -4 }, { -32495, 10, -4 }, { -44055, 10, -4 }, { 6789, 10, -4 }, { 24365, 10, -4 }, { -14415, 10, -4 }, { -17483, 10, -4 } }, y { { -2263, 10, -4 }, { -26518, 10, -4 }, { 23244, 10, -4 }, { -6524, 10, -4 }, { 2167, 10, -4 }, { 77, 10, -4 }, { -12752, 10, -4 }, { 11067, 10, -4 }, { 9227, 10, -4 }, { -1459, 10, -3 }, { -3601, 10, -4 }, { 10544, 10, -4 }, { 658, 10, -3 }, { 3343, 10, -4 }, { 21055, 10, -4 }, { -24605, 10, -4 }, { 9827, 10, -4 }, { 20931, 10, -4 } }, z { { 2352, 10, -4 }, { -2149, 10, -4 }, { 127, 10, -4 }, { 5584, 10, -4 }, { -675, 10, -3 }, { -3879, 10, -4 }, { -1526, 10, -4 }, { -3323, 10, -4 }, { -416, 10, -4 }, { 1383, 10, -4 }, { 1938, 10, -4 }, { 2168, 10, -4 }, { 2219, 10, -4 }, { 2271, 10, -4 }, { -5257, 10, -4 }, { 3217, 10, -4 }, { 1236, 10, -3 }, { -1189, 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 "00000DE900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 328143, 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 { 15223, 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 { "12251169 10 18408881819893043322", "12916748 109 15195290819902473721", "13140716 1 18337100281031446186", "13836976 161 18408890637334353767", "14251717 144 18410856534360667671", "15048467 5 12607396702364071219", "15196674 1 18338236076374451731", "16945 1 18264190470997979390", "17834072 33 18341894108747247317", "200 152 18341889663508927861", "20279233 1 17749400243532994385", "20645477 70 18335984177802671607", "21267235 1 18412270505881483975", "21501502 16 18266169724977094750", "21637258 2 15430587360803676034", "23402539 116 17530961363807226405", "23557571 272 16950562130661744573", "23558518 356 17542782461887875128", "25147074 1 18191575549155782854", "26918003 58 18333453132290063713", "2748010 2 18265044924729521118", "33824 294 18335421249187079723", "4047638 21 14117796916393245172", "42630746 31 18342740702076818095", "465052 167 18040437667842611274", "474229 33 18412263956626290583", "57483677 85 18409169917672420617", "6333272 397 18411700993286547745", "9999458 23 18113338617906899398" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29979, 10, -2 }, { 1125, 10, -2 }, { 213, 10, -2 }, { 73, 10, -2 }, { 1812, 10, -2 }, { 58, 10, -2 }, { 2, 10, -2 }, { -142, 10, -2 }, { 213, 10, -2 }, { -181, 10, -2 }, { -1, 10, -1 }, { 5, 10, -2 }, { 2, 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 { 567823, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1902, 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 "2012.02.08" }, value ivec { 1, 16, 13, 6, 10, 14, 8, 9, 11, 5, 15, 12, 17, 7, 3, 2, 4 } } } } }, 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 -0.01", "10 -0.15", "11 0.18", "12 0.48", "13 -0.2", "14 0.01", "15 0.15", "16 0.15", "2 -0.18", "3 -0.18", "4 -0.18", "5 -0.36", "6 0.08", "7 0.18", "8 -0.15", "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 { 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 { "3", "1 1 hydrophobe", "1 5 acceptor", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 14, 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 } } }