PC-Compounds ::= { { id { id cid 12944725 }, 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 { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16 }, aid2 { 7, 10, 11, 12, 30, 15, 31, 15, 7, 9, 11, 8, 17, 11, 12, 18, 10, 15, 19, 13, 14, 16, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 8, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 12, bottom 11, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 15, bottom 10, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 8, bottom 16, below 20, 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 }, conformers { { x { { -2881, 10, -4 }, { 11666, 10, -4 }, { 38868, 10, -4 }, { -34189, 10, -4 }, { -17047, 10, -4 }, { 42, 10, -4 }, { 6954, 10, -4 }, { 19204, 10, -4 }, { -13611, 10, -4 }, { -18437, 10, -4 }, { 10533, 10, -4 }, { 31891, 10, -4 }, { -24372, 10, -4 }, { -28331, 10, -4 }, { -21447, 10, -4 }, { 41157, 10, -4 }, { 7986, 10, -4 }, { 21489, 10, -4 }, { -13467, 10, -4 }, { 29573, 10, -4 }, { -17726, 10, -4 }, { -26396, 10, -4 }, { -33922, 10, -4 }, { -31044, 10, -4 }, { -24234, 10, -4 }, { -37619, 10, -4 }, { 50699, 10, -4 }, { 36788, 10, -4 }, { 43457, 10, -4 }, { 41473, 10, -4 }, { -39504, 10, -4 } }, y { { 21774, 10, -4 }, { -19001, 10, -4 }, { 12724, 10, -4 }, { -13698, 10, -4 }, { -19937, 10, -4 }, { -3465, 10, -4 }, { 8999, 10, -4 }, { 349, 10, -3 }, { -2839, 10, -4 }, { 11736, 10, -4 }, { -8948, 10, -4 }, { 541, 10, -4 }, { 14982, 10, -4 }, { 15594, 10, -4 }, { -13055, 10, -4 }, { -8897, 10, -4 }, { 1036, 10, -3 }, { 8795, 10, -4 }, { -5908, 10, -4 }, { -3918, 10, -4 }, { 12004, 10, -4 }, { 25708, 10, -4 }, { 9828, 10, -4 }, { 26202, 10, -4 }, { 13734, 10, -4 }, { 9852, 10, -4 }, { -9933, 10, -4 }, { -18851, 10, -4 }, { -4961, 10, -4 }, { 16538, 10, -4 }, { -20346, 10, -4 } }, z { { -4062, 10, -4 }, { -12268, 10, -4 }, { 7425, 10, -4 }, { -613, 10, -4 }, { 13055, 10, -4 }, { 1169, 10, -4 }, { 4599, 10, -4 }, { -2831, 10, -4 }, { -364, 10, -3 }, { -2016, 10, -4 }, { -5628, 10, -4 }, { 4845, 10, -4 }, { 1176, 10, -3 }, { -13027, 10, -4 }, { 3966, 10, -4 }, { -2735, 10, -4 }, { 15406, 10, -4 }, { -12196, 10, -4 }, { -14186, 10, -4 }, { 14584, 10, -4 }, { 19948, 10, -4 }, { 12821, 10, -4 }, { 1328, 10, -3 }, { -12452, 10, -4 }, { -23023, 10, -4 }, { -1219, 10, -3 }, { 2545, 10, -4 }, { -3906, 10, -4 }, { -127, 10, -2 }, { -1133, 10, -4 }, { 4263, 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 "00C5855500000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 423317, 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 { 4946, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10608611 8 18341327808355597984", "11132069 177 18409443674640671968", "12138202 97 18261385599064836103", "12382932 28 18340492174875290096", "12491281 212 17345755149220147441", "12500047 106 18042117674750041974", "12524768 44 18197221347378695421", "12932764 1 17894631409867179208", "13024252 1 15647058149001953881", "13140716 1 18412266133926855120", "13296908 3 18343303669568583674", "13380535 21 18198921222446375350", "13380535 76 18268423547108401318", "13544592 271 18342443846664179084", "14614273 12 18260263023736974183", "15219456 202 18343302539733832486", "15375462 6 18337110163624554516", "15490181 7 17830175710379781353", "15852999 172 18265037059932226215", "16945 1 18267028254015577780", "18175812 5 18341611495340517748", "18186145 218 18343586205476361820", "18534176 82 18334854987381129237", "200 152 17774711039727267309", "20201158 50 18271521979518117260", "20510252 161 18412260661805905400", "20525323 117 18341897398169898075", "20588541 1 18340769221740822388", "20715346 28 18342735247874365000", "20871998 184 18342175591654425293", "21061003 4 18060146478237034624", "21501502 16 18336277841406198229", "22802520 49 18127702534226547894", "23402539 116 18337098060259372263", "23419403 2 15190458650760881039", "23493267 7 18261954055414179200", "23557571 272 18408892832220969004", "23559900 14 18337382739671737970", "2748010 2 18341344296413248871", "5104073 3 18412540999444250338", "6333449 129 18412263900263870325", "81228 2 18261973889641814843", "8809292 202 18337113363058711386", "90316 7 18040990709596949092", "9709674 26 18127973014308702398" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30466, 10, -2 }, { 591, 10, -2 }, { 219, 10, -2 }, { 108, 10, -2 }, { 453, 10, -2 }, { 13, 10, -2 }, { 0, 10, 0 }, { 4, 10, -2 }, { -32, 10, -2 }, { -118, 10, -2 }, { -3, 10, -2 }, { -4, 10, -1 }, { -2, 10, -2 }, { 84, 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 { 620664, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1808, 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 "2010.07.16" }, value ivec { 3, 2, 5, 1, 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 { "15", "1 -0.45", "10 0.23", "11 0.58", "12 0.28", "15 0.66", "2 -0.57", "3 -0.68", "30 0.4", "31 0.5", "4 -0.65", "5 -0.57", "6 -0.59", "7 0.44", "8 0.05", "9 0.36" } }, { 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 { 28, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 10 13 14 hydrophobe", "3 4 5 15 anion", "4 6 7 8 11 rings", "7 1 6 7 8 9 10 11 rings" } } }, count { heavy-atom 16, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }