PC-Compounds ::= { { id { id cid 5703355 }, 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 }, element { s, s, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 18 }, aid2 { 12, 16, 16, 18, 6, 9, 7, 7, 10, 8, 9, 10, 11, 15, 13, 19, 13, 14, 20, 17, 21, 22, 23, 24, 17, 25, 26, 27, 28 }, order { single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 11, ltop 9, lbottom 19, right 13, rtop 20, rbottom 12, parity opposite, type planar } }, 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 }, conformers { { x { { 32286, 10, -4 }, { 61374, 10, -4 }, { -21918, 10, -4 }, { -193, 10, -2 }, { -41094, 10, -4 }, { -3566, 10, -3 }, { -29981, 10, -4 }, { -2949, 10, -3 }, { -18921, 10, -4 }, { -39962, 10, -4 }, { -4907, 10, -4 }, { 19737, 10, -4 }, { 6326, 10, -4 }, { 24606, 10, -4 }, { -54317, 10, -4 }, { 44286, 10, -4 }, { 38827, 10, -4 }, { 68106, 10, -4 }, { -3365, 10, -4 }, { 4548, 10, -4 }, { 18473, 10, -4 }, { -58357, 10, -4 }, { -56014, 10, -4 }, { -60108, 10, -4 }, { 44534, 10, -4 }, { 62551, 10, -4 }, { 7855, 10, -3 }, { 67752, 10, -4 } }, y { { -13965, 10, -4 }, { -5799, 10, -4 }, { -1842, 10, -3 }, { 23058, 10, -4 }, { 2208, 10, -3 }, { -19502, 10, -4 }, { 16416, 10, -4 }, { 241, 10, -3 }, { -5495, 10, -4 }, { -6934, 10, -4 }, { -1219, 10, -4 }, { -3999, 10, -4 }, { -818, 10, -3 }, { 7534, 10, -4 }, { -4372, 10, -4 }, { -2855, 10, -4 }, { 8198, 10, -4 }, { 11044, 10, -4 }, { 8312, 10, -4 }, { -17776, 10, -4 }, { 15257, 10, -4 }, { 1893, 10, -4 }, { 668, 10, -4 }, { -13671, 10, -4 }, { 16451, 10, -4 }, { 167, 10, -2 }, { 10376, 10, -4 }, { 16277, 10, -4 } }, z { { -5228, 10, -4 }, { -2781, 10, -4 }, { 2316, 10, -4 }, { -234, 10, -4 }, { -303, 10, -3 }, { 561, 10, -4 }, { -1165, 10, -4 }, { -11, 10, -3 }, { 1834, 10, -4 }, { -867, 10, -4 }, { 3412, 10, -4 }, { 804, 10, -4 }, { -543, 10, -4 }, { 6552, 10, -4 }, { -2957, 10, -4 }, { -151, 10, -4 }, { 5998, 10, -4 }, { -4413, 10, -4 }, { 8375, 10, -4 }, { -5396, 10, -4 }, { 1102, 10, -3 }, { 5061, 10, -4 }, { -12526, 10, -4 }, { -3081, 10, -4 }, { 10057, 10, -4 }, { -11943, 10, -4 }, { -7576, 10, -4 }, { 5175, 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 "005706BB00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 388405, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35602, 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 { "10411042 1 18121220055280028091", "10595046 47 18334295396725252838", "10680689 15 18408890650071672947", "10912923 1 17749103392557604850", "10968037 39 18408886261000166167", "11315181 36 17821732758037213830", "12107183 9 17685768026488736746", "12236239 1 17385720292271277882", "12390115 104 18199479766465425897", "12403259 415 18059849589086935432", "13073987 5 18261110738617602562", "13081056 2 18343861143212037872", "13533116 47 17968365763090016379", "13668630 136 16415482670584344446", "14251718 22 18410858780818428582", "14573314 32 18412548682914109838", "15042514 8 18265336299564469459", "15196674 1 18411418367174166672", "15961568 22 18115305717456446700", "17834072 33 18408887356580531116", "17844677 252 18411426120270832296", "19433438 28 18341891917939367250", "19489759 90 18334011692238438074", "200 152 17132114628315983162", "20281389 69 18040713650109999100", "20645477 56 18409730625811149489", "20645477 70 17417537917286566534", "21267235 1 18409172142734570307", "21709351 56 18342171189866899996", "221357 26 18273212001973310560", "2297311 6 18412269453783204039", "23402539 116 18411692214885318735", "23402655 69 18202000997929594452", "23536379 177 18333449833887165994", "23557571 272 18343025479740948013", "23559900 14 18340199799366475832", "300161 21 17458337555255876490", "3004659 81 18335987468333559502", "34797466 226 18060149768968018996", "3545911 37 18413389830198580250", "4073 2 18040722506654577098", "4214541 1 18411418388801945000", "441001 317 18409167697095220280", "5104073 3 18338797818919635986", "542803 24 17821450158032344150", "59755656 215 18411700967649152142", "59755656 520 17095522902760737475", "6327066 14 17898844657090204797", "77779 3 18411138026374907194", "9709674 26 18341618087788808591" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35056, 10, -2 }, { 1465, 10, -2 }, { 188, 10, -2 }, { 7, 10, -1 }, { 1126, 10, -2 }, { 61, 10, -2 }, { 1, 10, -2 }, { 141, 10, -2 }, { -217, 10, -2 }, { -167, 10, -2 }, { -12, 10, -2 }, { 31, 10, -2 }, { 1, 10, -2 }, { 44, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 716285, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2058, 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 { 4, 24, 14, 23, 1, 17, 26, 18, 20, 2, 12, 21, 22, 10, 25, 13, 3, 15, 9, 16, 11, 5, 7, 6, 19, 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 { "22", "1 -0.08", "10 0.11", "11 -0.11", "12 -0.01", "13 -0.11", "14 -0.15", "15 0.18", "16 0.1", "17 -0.15", "18 0.23", "19 0.15", "2 -0.29", "20 0.15", "21 0.15", "25 0.15", "3 -0.02", "4 -0.52", "5 -0.52", "6 -0.41", "7 0.96", "8 0.08", "9 0.09" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4, 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 { "7", "1 18 hydrophobe", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 acceptor", "5 1 12 14 16 17 rings", "5 3 6 8 9 10 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }