PC-Compounds ::= { { id { id cid 20485807 }, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, element { cl, o, o, c, c, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 18, 19, 19, 19 }, aid2 { 15, 20, 41, 20, 5, 6, 21, 22, 7, 23, 24, 8, 25, 26, 9, 27, 28, 10, 29, 30, 10, 31, 32, 11, 12, 33, 15, 16, 14, 17, 18, 19, 20, 34, 17, 18, 35, 36, 37, 38, 39, 40 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 13, top 19, bottom 20, below 34, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { -5131, 10, -4 }, { 55838, 10, -4 }, { 34058, 10, -4 }, { -51559, 10, -4 }, { -39556, 10, -4 }, { -48303, 10, -4 }, { -33595, 10, -4 }, { -41069, 10, -4 }, { -23234, 10, -4 }, { -26629, 10, -4 }, { -1694, 10, -3 }, { -2571, 10, -4 }, { 24786, 10, -4 }, { 39412, 10, -4 }, { 3645, 10, -4 }, { 489, 10, -3 }, { 17324, 10, -4 }, { 18569, 10, -4 }, { 47537, 10, -4 }, { 42529, 10, -4 }, { -56494, 10, -4 }, { -58925, 10, -4 }, { -43099, 10, -4 }, { -31919, 10, -4 }, { -4245, 10, -3 }, { -57758, 10, -4 }, { -41608, 10, -4 }, { -28678, 10, -4 }, { -41657, 10, -4 }, { -46201, 10, -4 }, { -2158, 10, -3 }, { -13821, 10, -4 }, { -19478, 10, -4 }, { 43357, 10, -4 }, { 213, 10, -4 }, { 22144, 10, -4 }, { 24232, 10, -4 }, { 45311, 10, -4 }, { 58306, 10, -4 }, { 45292, 10, -4 }, { 57624, 10, -4 } }, y { { 1258, 10, -4 }, { 14453, 10, -4 }, { 20622, 10, -4 }, { 10335, 10, -4 }, { 19413, 10, -4 }, { -4486, 10, -4 }, { 1745, 10, -3 }, { -10937, 10, -4 }, { 6227, 10, -4 }, { -6746, 10, -4 }, { -14432, 10, -4 }, { -11367, 10, -4 }, { -6053, 10, -4 }, { -3211, 10, -4 }, { -4357, 10, -4 }, { -15721, 10, -4 }, { -17, 10, -2 }, { -13063, 10, -4 }, { -9476, 10, -4 }, { 11789, 10, -4 }, { 1381, 10, -3 }, { 11496, 10, -4 }, { 29778, 10, -4 }, { 1822, 10, -3 }, { -5848, 10, -4 }, { -9828, 10, -4 }, { 15803, 10, -4 }, { 26781, 10, -4 }, { -21838, 10, -4 }, { -8732, 10, -4 }, { 4167, 10, -4 }, { 10359, 10, -4 }, { -23783, 10, -4 }, { -7275, 10, -4 }, { -21202, 10, -4 }, { 3761, 10, -4 }, { -16528, 10, -4 }, { -4677, 10, -4 }, { -8489, 10, -4 }, { -20156, 10, -4 }, { 24096, 10, -4 } }, z { { -23896, 10, -4 }, { 3342, 10, -4 }, { 2244, 10, -4 }, { -5496, 10, -4 }, { -2787, 10, -4 }, { -7256, 10, -4 }, { 11143, 10, -4 }, { 4566, 10, -4 }, { 12191, 10, -4 }, { 5332, 10, -4 }, { 85, 10, -4 }, { 241, 10, -4 }, { 1476, 10, -4 }, { 2149, 10, -4 }, { -10093, 10, -4 }, { 11193, 10, -4 }, { -9475, 10, -4 }, { 1181, 10, -3 }, { -9366, 10, -4 }, { 2596, 10, -4 }, { -14659, 10, -4 }, { 2552, 10, -4 }, { -3475, 10, -4 }, { -10556, 10, -4 }, { -16441, 10, -4 }, { -8837, 10, -4 }, { 18456, 10, -4 }, { 14189, 10, -4 }, { 338, 10, -3 }, { 14001, 10, -4 }, { 22846, 10, -4 }, { 8388, 10, -4 }, { -4857, 10, -4 }, { 11563, 10, -4 }, { 19338, 10, -4 }, { -17553, 10, -4 }, { 20413, 10, -4 }, { -18963, 10, -4 }, { -7628, 10, -4 }, { -10324, 10, -4 }, { 3569, 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 "013896AF00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 454298, 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 { 30505, 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 { "10366900 7 17530967968739089648", "10498660 4 18341050726982757953", "10646746 165 18410858733046274113", "11089746 13 18335696118350939306", "11132069 177 17458063767827501022", "12236239 1 18260546706490801315", "12507557 5 17531251677636611061", "12596602 18 16733267966393312576", "12670546 56 18408884014405177194", "12916748 109 18411989086855594314", "13140716 1 16662058152034438146", "13533116 47 17968654909300219755", "13583140 156 17703510020892566982", "13675066 3 18113627797533004866", "14178342 30 17313115175960984859", "14251764 38 18412549824922561105", "14573314 32 18342184314817847982", "14739800 52 18270098202645253760", "14790565 3 17023765505719926390", "15209294 21 18187362142703145370", "15375358 24 15791730785014653147", "1601671 61 17095530573704008302", "17349148 13 13614526234030605334", "17834072 33 18341891887542585423", "17980427 23 18409171013395743829", "193927 3 11455880386771390237", "19784866 170 16732989682434637278", "200 152 12751231498164447647", "21503847 285 18408606955235102004", "21618674 57 13551187788780960669", "22854114 59 17967531293956866090", "23227448 37 18270678800123323677", "23379529 103 10879121696761025765", "23402539 116 12895073985665474706", "23557571 272 17775288253562659311", "23559900 14 18057889039200361486", "26918003 58 13262392271862776162", "2838139 119 18131348622570444384", "33382 64 8214144079168899941", "3472631 163 18128256680331098537", "34797466 226 18202569500890854759", "351380 180 18342739623876574321", "4028521 119 18341895186325031409", "441001 317 18411138035059657577", "474 4 18188211017425273808", "5104073 3 17822572716322834107", "5281201 14 17774732982435620526", "5924683 9 13190639273143588857", "633830 44 18408882945343546446", "7226269 152 14707194505788116095", "7495541 125 16558745754001826242", "7970288 3 8932986056090741441" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40172, 10, -2 }, { 1131, 10, -2 }, { 189, 10, -2 }, { 143, 10, -2 }, { 23, 10, -1 }, { 62, 10, -2 }, { -57, 10, -2 }, { 454, 10, -2 }, { -2, 10, -2 }, { -11, 10, -2 }, { 47, 10, -2 }, { -25, 10, -2 }, { 1, 10, -2 }, { 16, 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 { 825795, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 229, 10, 0 } } } } }, 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 { 3, 40, 127, 96, 4, 76, 113, 121, 80, 110, 18, 34, 123, 83, 45, 126, 122, 60, 52, 124, 115, 106, 118, 12, 70, 125, 23, 119, 59, 63, 73, 71, 86, 24, 95, 77, 114, 69, 116, 64, 28, 109, 85, 91, 84, 46, 38, 2, 26, 65, 41, 112, 79, 104, 75, 22, 67, 61, 105, 6, 89, 90, 57, 87, 66, 74, 47, 48, 8, 58, 49, 27, 117, 25, 31, 16, 128, 111, 13, 93, 55, 107, 88, 53, 43, 81, 15, 56, 62, 44, 51, 101, 94, 9, 82, 29, 102, 1, 68, 54, 35, 72, 37, 11, 32, 99, 103, 20, 100, 5, 14, 120, 33, 98, 36, 78, 39, 97, 30, 42, 21, 10, 7, 92, 108, 50, 19, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.18", "10 -0.28", "11 -0.18", "12 0.03", "13 -0.14", "14 0.2", "15 0.18", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.65", "20 0.66", "3 -0.57", "33 0.15", "35 0.15", "36 0.15", "37 0.15", "41 0.5", "8 0.14", "9 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 { 42, 10, -1 } }, { 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 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 20 anion", "6 12 13 15 16 17 18 rings", "7 4 5 6 7 8 9 10 rings" } } }, count { heavy-atom 20, 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 } } }