PC-Compounds ::= { { id { id cid 92337 }, 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 }, element { f, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 10, 11, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 9, 13, 31, 13, 5, 11, 13, 19, 7, 8, 9, 10, 12, 9, 20, 10, 21, 22, 23, 24, 25, 14, 15, 16, 26, 17, 27, 18, 28, 18, 29, 30 }, order { single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 11, bottom 13, below 19, parity clockwise, 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 }, conformers { { x { { -7173, 10, -4 }, { 5435, 10, -3 }, { 35304, 10, -4 }, { 3345, 10, -3 }, { 18621, 10, -4 }, { -9124, 10, -4 }, { 12465, 10, -4 }, { 10906, 10, -4 }, { -1406, 10, -4 }, { -2965, 10, -4 }, { 39071, 10, -4 }, { -23513, 10, -4 }, { 40829, 10, -4 }, { -29442, 10, -4 }, { -31459, 10, -4 }, { -43317, 10, -4 }, { -45334, 10, -4 }, { -51264, 10, -4 }, { 36292, 10, -4 }, { 18294, 10, -4 }, { 15538, 10, -4 }, { -8829, 10, -4 }, { 33781, 10, -4 }, { 38074, 10, -4 }, { 49704, 10, -4 }, { -23396, 10, -4 }, { -26999, 10, -4 }, { -47936, 10, -4 }, { -51523, 10, -4 }, { -62067, 10, -4 }, { 58883, 10, -4 } }, y { { -9249, 10, -4 }, { -5394, 10, -4 }, { -17672, 10, -4 }, { 6677, 10, -4 }, { 5114, 10, -4 }, { 219, 10, -3 }, { -1455, 10, -4 }, { 1022, 10, -3 }, { -2915, 10, -4 }, { 8758, 10, -4 }, { 14793, 10, -4 }, { 701, 10, -4 }, { -6748, 10, -4 }, { -10515, 10, -4 }, { 10497, 10, -4 }, { -11935, 10, -4 }, { 9075, 10, -4 }, { -2141, 10, -4 }, { 11917, 10, -4 }, { -5494, 10, -4 }, { 15365, 10, -4 }, { 128, 10, -2 }, { 24334, 10, -4 }, { 9351, 10, -4 }, { 17023, 10, -4 }, { -18244, 10, -4 }, { 19304, 10, -4 }, { -20667, 10, -4 }, { 16701, 10, -4 }, { -3248, 10, -4 }, { -14089, 10, -4 } }, z { { 19199, 10, -4 }, { -31, 10, -2 }, { -2791, 10, -4 }, { -2224, 10, -4 }, { -1994, 10, -4 }, { -1559, 10, -4 }, { 8662, 10, -4 }, { -12432, 10, -4 }, { 8881, 10, -4 }, { -12215, 10, -4 }, { 9626, 10, -4 }, { -1377, 10, -4 }, { -2757, 10, -4 }, { -7173, 10, -4 }, { 4579, 10, -4 }, { -7013, 10, -4 }, { 4742, 10, -4 }, { -1054, 10, -4 }, { -11454, 10, -4 }, { 16896, 10, -4 }, { -20809, 10, -4 }, { -20435, 10, -4 }, { 10638, 10, -4 }, { 19085, 10, -4 }, { 823, 10, -3 }, { -11861, 10, -4 }, { 9141, 10, -4 }, { -11526, 10, -4 }, { 938, 10, -3 }, { -929, 10, -4 }, { -3387, 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 "000168B100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 50016, 10, -3 } }, { 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 { "10465860 250 16917067754772647667", "11132069 177 17822005445315742513", "11796584 16 17775287162003053007", "12107183 9 17553494578227296874", "12236239 1 18335421283905332277", "124424 183 16702299053455468759", "12670546 56 18201716245508014001", "13140716 1 16951415505671075472", "13167823 11 18202281411511637903", "13288520 33 18273216391492917823", "13583140 156 17274808147603715593", "13675066 3 18261115179550476205", "13760787 19 17775282806910956676", "13760787 5 16588021303553112708", "13862211 1 17313097562078122242", "14289901 80 18059007409992052424", "14911166 2 17095243631107030038", "14993402 34 17095522906897019685", "15788980 27 16845572010944560661", "15848700 24 17967248706821067948", "15848702 151 18408886204806771887", "16752209 62 16805591543513414988", "16945 1 17022899060165568528", "17834072 33 18271807947188978956", "17844677 252 18130793368960858721", "1813 80 17749113266123098228", "18186145 218 17530961418992987085", "19026448 4 18131630101435504832", "19026448 5 18202284718610003885", "19784866 240 17774734052294245958", "200 152 18202565077248522034", "20645477 70 18131073719077858206", "21267235 1 18186810197062623811", "22713019 99 18040436585727058722", "23402539 116 18334292054649833629", "23536379 177 18202003213578902873", "23557571 272 17703797989801885105", "23559900 14 18130502020054456784", "23569943 247 17971753272595379122", "26918003 58 16845574214157275390", "2748010 2 16807590610192276424", "296302 2 17704075130945175021", "42 15 18272371966399255549", "4214541 1 18202002105778222105", "474 4 18045217390912666788", "4990 188 18113620066639169350", "5104073 3 18131633404439494499", "5374978 207 15267341821255422450", "573450 72 18131348592526200263", "633830 44 17676490553268183493", "69090 78 18408321107301240950", "7495541 125 16988556974408366027", "77779 3 18202001040478464201", "9971528 1 18260829319449255388", "9981440 41 17255682422381698545" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35142, 10, -2 }, { 1056, 10, -2 }, { 135, 10, -2 }, { 116, 10, -2 }, { 39, 10, -2 }, { 13, 10, -2 }, { -15, 10, -2 }, { 133, 10, -2 }, { 12, 10, -2 }, { 33, 10, -2 }, { 0, 10, 0 }, { 6, 10, -2 }, { -7, 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 { 759568, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1934, 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, 4, 13, 9, 6, 12, 7, 14, 3, 10, 8, 11, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.19", "10 -0.15", "13 0.66", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.65", "20 0.15", "21 0.15", "22 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.5", "4 0.2", "5 -0.14", "7 -0.15", "8 -0.15", "9 0.19" } }, { 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 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 13 anion", "6 12 14 15 16 17 18 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }