PC-Compounds ::= { { id { id cid 85896 }, 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, 32 }, element { cl, o, o, c, c, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14 }, aid2 { 15, 4, 27, 6, 28, 5, 7, 8, 6, 16, 17, 9, 10, 11, 12, 18, 19, 20, 21, 22, 23, 24, 25, 26, 13, 29, 14, 30, 15, 31, 15, 32 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 7, below 8, parity any, type tetrahedral } }, 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, 32 }, conformers { { x { { -45405, 10, -4 }, { 13454, 10, -4 }, { 11487, 10, -4 }, { 9316, 10, -4 }, { 20373, 10, -4 }, { 2316, 10, -3 }, { -4618, 10, -4 }, { 8426, 10, -4 }, { 34233, 10, -4 }, { 27261, 10, -4 }, { -10614, 10, -4 }, { -10659, 10, -4 }, { -23329, 10, -4 }, { -23375, 10, -4 }, { -2971, 10, -3 }, { 17881, 10, -4 }, { 29823, 10, -4 }, { 84, 10, -3 }, { 6072, 10, -4 }, { 17921, 10, -4 }, { 35925, 10, -4 }, { 31389, 10, -4 }, { 43681, 10, -4 }, { 30274, 10, -4 }, { 35625, 10, -4 }, { 189, 10, -2 }, { 22185, 10, -4 }, { 9062, 10, -4 }, { -5783, 10, -4 }, { -6026, 10, -4 }, { -28136, 10, -4 }, { -28228, 10, -4 } }, y { { -11661, 10, -4 }, { 16676, 10, -4 }, { -18173, 10, -4 }, { 12969, 10, -4 }, { 3876, 10, -4 }, { -9967, 10, -4 }, { 6687, 10, -4 }, { 26079, 10, -4 }, { -17068, 10, -4 }, { -9266, 10, -4 }, { 3312, 10, -4 }, { 4644, 10, -4 }, { -2416, 10, -4 }, { -108, 10, -3 }, { -4612, 10, -4 }, { 2205, 10, -4 }, { 9494, 10, -4 }, { 32786, 10, -4 }, { 24463, 10, -4 }, { 31549, 10, -4 }, { -27195, 10, -4 }, { -1822, 10, -3 }, { -11553, 10, -4 }, { -19154, 10, -4 }, { -2376, 10, -4 }, { -6244, 10, -4 }, { 20913, 10, -4 }, { -19089, 10, -4 }, { 4844, 10, -4 }, { 7224, 10, -4 }, { -5137, 10, -4 }, { -2742, 10, -4 } }, z { { -526, 10, -4 }, { -12465, 10, -4 }, { 1203, 10, -4 }, { 73, 10, -3 }, { 6906, 10, -4 }, { 451, 10, -4 }, { 411, 10, -4 }, { 8798, 10, -4 }, { 8385, 10, -4 }, { -14241, 10, -4 }, { 12335, 10, -4 }, { -11789, 10, -4 }, { 12043, 10, -4 }, { -1208, 10, -3 }, { -164, 10, -4 }, { 17477, 10, -4 }, { 68, 10, -2 }, { 4576, 10, -4 }, { 19367, 10, -4 }, { 8326, 10, -4 }, { 4547, 10, -4 }, { 18908, 10, -4 }, { 7938, 10, -4 }, { -17906, 10, -4 }, { -15781, 10, -4 }, { -20624, 10, -4 }, { -11841, 10, -4 }, { 10576, 10, -4 }, { 21927, 10, -4 }, { -21249, 10, -4 }, { 21406, 10, -4 }, { -21664, 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 "00014F8800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 469567, 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 { "11769659 78 18341325678231121799", "12202030 40 17895484733811208859", "12251169 10 15554438604670571386", "12326174 3 18200317756991229228", "12423570 1 11985733081454421196", "13299463 15 17604150328654147463", "13538477 17 17059491992854778949", "13581323 91 16415761924989076899", "14115302 16 13551737582959852321", "14251717 144 18410572933222431075", "14252887 29 17989207036233068222", "14817 1 8099292900204778668", "15061688 2 12252483205583823398", "15422964 175 18200877253532423462", "16945 1 17895210916655691520", "18186145 218 17604134996443723237", "19765921 60 16982645050646990329", "20201158 50 18113336388307449251", "20361792 2 18343018852732854988", "20559304 39 17489032651137734673", "20645477 70 18271522117521755175", "20671657 53 18410854347937386555", "20708731 107 18262238931609622181", "20711985 344 17753316574654233696", "20871998 22 18131073675774685694", "21061003 4 18340760451554422786", "21296965 67 18340762650477555456", "21501502 16 18260836972954337149", "21731516 1 18340496551652556454", "22445834 79 17632859706963782895", "22721475 48 18187934949522290419", "22802520 49 17167870763573072921", "23419403 2 18047433860831491420", "23559900 14 16008753515866280098", "23598291 2 17987259818452093257", "3286 77 18334287682626385591", "7364860 26 18059295495008113376", "81228 2 17909548355182857992" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29882, 10, -2 }, { 592, 10, -2 }, { 201, 10, -2 }, { 136, 10, -2 }, { 382, 10, -2 }, { 79, 10, -2 }, { 22, 10, -2 }, { -394, 10, -2 }, { -22, 10, -2 }, { -148, 10, -2 }, { -28, 10, -2 }, { -12, 10, -2 }, { 5, 10, -2 }, { -12, 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 { 602878, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1779, 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, 6, 4, 7, 8, 9, 5, 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 { "17", "1 -0.18", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.18", "2 -0.68", "27 0.4", "28 0.4", "29 0.15", "3 -0.68", "30 0.15", "31 0.15", "32 0.15", "4 0.42", "6 0.28", "7 -0.14" } }, { 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 { 3, 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 { "6", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "3 6 9 10 hydrophobe", "6 7 11 12 13 14 15 rings" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }