PC-Compounds ::= { { id { id cid 68377768 }, 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 }, element { o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14 }, aid2 { 8, 11, 12, 25, 13, 8, 13, 14, 13, 15, 14, 15, 15, 26, 27, 9, 16, 10, 17, 18, 11, 19, 20, 12, 21, 22, 23, 24 }, order { single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 9, bottom 4, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 12, below 21, 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 }, conformers { { x { { -16204, 10, -4 }, { -38802, 10, -4 }, { 14363, 10, -4 }, { 5982, 10, -4 }, { 28863, 10, -4 }, { 20895, 10, -4 }, { 43531, 10, -4 }, { -7463, 10, -4 }, { -12699, 10, -4 }, { -27451, 10, -4 }, { -27305, 10, -4 }, { -40084, 10, -4 }, { 1631, 10, -3 }, { 9118, 10, -4 }, { 30946, 10, -4 }, { -8257, 10, -4 }, { -1057, 10, -3 }, { -8587, 10, -4 }, { -32531, 10, -4 }, { -32309, 10, -4 }, { -25178, 10, -4 }, { -41796, 10, -4 }, { -48707, 10, -4 }, { 748, 10, -4 }, { -47095, 10, -4 }, { 45377, 10, -4 }, { 51317, 10, -4 } }, y { { -916, 10, -4 }, { -15335, 10, -4 }, { 20891, 10, -4 }, { 3455, 10, -4 }, { 452, 10, -3 }, { -13603, 10, -4 }, { -12301, 10, -4 }, { 8421, 10, -4 }, { 10314, 10, -4 }, { 7692, 10, -4 }, { -3595, 10, -4 }, { -4613, 10, -4 }, { 10246, 10, -4 }, { -8386, 10, -4 }, { -6789, 10, -4 }, { 17841, 10, -4 }, { 20323, 10, -4 }, { 3168, 10, -4 }, { 4986, 10, -4 }, { 16627, 10, -4 }, { -13187, 10, -4 }, { 4522, 10, -4 }, { -6481, 10, -4 }, { -13542, 10, -4 }, { -1579, 10, -3 }, { -21061, 10, -4 }, { -776, 10, -3 } }, z { { -5545, 10, -4 }, { -14079, 10, -4 }, { -1191, 10, -3 }, { 59, 10, -3 }, { -5753, 10, -4 }, { 7042, 10, -4 }, { 627, 10, -4 }, { 982, 10, -4 }, { 15114, 10, -4 }, { 13346, 10, -4 }, { 3186, 10, -4 }, { -4908, 10, -4 }, { -6038, 10, -4 }, { 6872, 10, -4 }, { 475, 10, -4 }, { -4557, 10, -4 }, { 18997, 10, -4 }, { 2232, 10, -3 }, { 22643, 10, -4 }, { 924, 10, -3 }, { 8068, 10, -4 }, { -10698, 10, -4 }, { 1565, 10, -4 }, { 11791, 10, -4 }, { -19136, 10, -4 }, { 5392, 10, -4 }, { -4021, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04135CA800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 374841, 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 { 40646, 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 { "10857977 72 16343989117553477273", "11578080 2 18198878405971143209", "11769659 78 18343580733091758867", "11806522 49 18341607144443577802", "12138202 97 15574716919375938891", "124424 183 16443344260967304144", "13581323 91 17275103920674273662", "13760787 5 17822587023054049030", "14115302 16 18342453785666674175", "14251717 144 18187365445612156206", "14993402 34 18333736801589133798", "15219456 202 16805899483862267025", "15653759 3 15913330169444405619", "15757776 16 18186796950940585802", "16945 1 18040444299424895592", "18186145 218 16588018031146846301", "18915474 69 18270958067708695879", "19422 9 18201444674525278355", "200 152 18407758127493830883", "20201158 50 17313108522871591410", "20279233 1 16805045137589154656", "20645464 45 15123509173102334265", "20645477 70 17894352180868356914", "20671657 53 18260827081385769415", "21639500 275 17969513773398580532", "22112679 90 18130242496524071529", "22646028 28 18343301461538980471", "232386 152 17775279508492189191", "23402539 116 18261673662906656394", "23402655 69 18041554750519068989", "23557571 272 16199885980681334489", "23559900 14 16629701534852677372", "23598291 2 18339656576118860236", "25 1 16443619095929836881", "2748010 2 17535212225556536536", "449060 23 18268721519418661710", "5902787 121 17274255184003125907", "6049 1 16081668771470235869", "77492 1 18342751714325550641" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27116, 10, -2 }, { 699, 10, -2 }, { 152, 10, -2 }, { 121, 10, -2 }, { 23, 10, -2 }, { 13, 10, -2 }, { -5, 10, -2 }, { -321, 10, -2 }, { 97, 10, -2 }, { -13, 10, -2 }, { 26, 10, -2 }, { 58, 10, -2 }, { 22, 10, -2 }, { -151, 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 { 568651, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1523, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 9, 13, 8, 4, 5, 12, 7, 11, 6, 2, 3, 10 } } } } }, 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 -0.56", "11 0.28", "12 0.28", "13 0.84", "14 0.45", "15 0.71", "2 -0.68", "24 0.06", "25 0.4", "26 0.4", "27 0.4", "3 -0.57", "4 -0.42", "5 -0.66", "6 -0.66", "7 -0.85", "8 0.58" } }, { 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 { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 donor", "1 7 donor", "5 1 8 9 10 11 rings", "6 4 5 6 13 14 15 rings" } } }, count { heavy-atom 15, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }