PC-Compounds ::= { { id { id cid 27281606 }, 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 { o, o, o, n, 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, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 8, 8, 9, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15 }, aid2 { 8, 14, 10, 14, 7, 5, 15, 22, 7, 11, 16, 7, 9, 12, 9, 10, 17, 13, 18, 19, 20, 13, 21, 23, 24, 25, 26, 27, 28 }, order { single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 7, bottom 11, below 16, 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 }, conformers { { x { { 26112, 10, -4 }, { 3742, 10, -3 }, { -23198, 10, -4 }, { -35608, 10, -4 }, { -26087, 10, -4 }, { -3172, 10, -4 }, { -17552, 10, -4 }, { 17577, 10, -4 }, { 3957, 10, -4 }, { 24035, 10, -4 }, { -33666, 10, -4 }, { 3426, 10, -4 }, { 17229, 10, -4 }, { 38665, 10, -4 }, { -29136, 10, -4 }, { -19952, 10, -4 }, { -662, 10, -4 }, { -40507, 10, -4 }, { -39534, 10, -4 }, { -26689, 10, -4 }, { -2112, 10, -4 }, { -4323, 10, -3 }, { 22353, 10, -4 }, { 42901, 10, -4 }, { 45547, 10, -4 }, { -21143, 10, -4 }, { -36502, 10, -4 }, { -25065, 10, -4 } }, y { { -17122, 10, -4 }, { 3564, 10, -4 }, { 15101, 10, -4 }, { -3642, 10, -4 }, { -7408, 10, -4 }, { 4965, 10, -4 }, { 4969, 10, -4 }, { -6527, 10, -4 }, { -7021, 10, -4 }, { 5284, 10, -4 }, { -12294, 10, -4 }, { 17033, 10, -4 }, { 17255, 10, -4 }, { -10654, 10, -4 }, { -3502, 10, -4 }, { -15736, 10, -4 }, { -16485, 10, -4 }, { -4654, 10, -4 }, { -21263, 10, -4 }, { -14792, 10, -4 }, { 26367, 10, -4 }, { -10417, 10, -4 }, { 26536, 10, -4 }, { -1516, 10, -3 }, { -12397, 10, -4 }, { 3955, 10, -4 }, { -832, 10, -4 }, { -13321, 10, -4 } }, z { { 1824, 10, -4 }, { -3179, 10, -4 }, { 9596, 10, -4 }, { -905, 10, -3 }, { 1417, 10, -4 }, { 2771, 10, -4 }, { 4948, 10, -4 }, { 1433, 10, -4 }, { 3584, 10, -4 }, { -1424, 10, -4 }, { 13693, 10, -4 }, { -146, 10, -4 }, { -2285, 10, -4 }, { -1112, 10, -4 }, { -22069, 10, -4 }, { -2118, 10, -4 }, { 6129, 10, -4 }, { 17566, 10, -4 }, { 11426, 10, -4 }, { 21762, 10, -4 }, { -837, 10, -4 }, { -9325, 10, -4 }, { -4548, 10, -4 }, { -10161, 10, -4 }, { 724, 10, -3 }, { -22593, 10, -4 }, { -29717, 10, -4 }, { -24704, 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 "01A048C600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 362814, 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 { 35675, 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 { "11543360 7 16009327490557898334", "11769659 78 18131346380391157026", "11806522 49 18340766043728410106", "12032990 46 18336839623444837890", "12932764 1 17632298994614418081", "13296908 3 18187085074262751235", "13581323 91 16487254378582214484", "13583140 156 15122647113131709642", "13705890 14 18040999570129622882", "14123260 362 12685093644443927959", "14144814 61 18410580573847613306", "14289901 80 17346591967947600290", "14576447 43 18271798085791301222", "15375462 189 17988933313582292667", "16945 1 18340769363601168376", "18186145 218 17675928677051285346", "19433438 38 17385439942454770435", "200 152 18271800233406466901", "20201158 50 18260830401464255818", "20361792 2 18131624612731064293", "20645477 70 18411415128790197623", "21501925 9 18410849963087000936", "22112679 90 17203051906078717393", "221490 88 18116727402579601618", "22926399 65 15574981845690638405", "232386 152 16773507884414181109", "23402539 116 18337952277973167886", "23402655 69 18411416176741177237", "23559900 14 18040149596719098682", "2748010 2 17903649823313178528", "57096353 35 18412271653080929004", "77492 1 17775290507739890773", "8809292 202 17896613953533034395" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2861, 10, -1 }, { 672, 10, -2 }, { 166, 10, -2 }, { 122, 10, -2 }, { 44, 10, -2 }, { 28, 10, -2 }, { -6, 10, -1 }, { -229, 10, -2 }, { -91, 10, -2 }, { 59, 10, -2 }, { 28, 10, -2 }, { -174, 10, -2 }, { -12, 10, -2 }, { 5, 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 { 608697, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1612, 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, 26, 32, 24, 36, 16, 22, 7, 18, 19, 29, 6, 11, 28, 30, 31, 8, 17, 20, 15, 33, 13, 5, 21, 23, 4, 2, 14, 27, 12, 35, 3, 10, 34, 9, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.36", "10 0.08", "12 -0.15", "13 -0.15", "14 0.56", "15 0.27", "17 0.15", "2 -0.36", "21 0.15", "22 0.36", "23 0.15", "3 -0.57", "4 -0.9", "5 0.33", "6 0.09", "7 0.42", "8 0.08", "9 -0.15" } }, { 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 { 36, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "5 1 2 8 10 14 rings", "6 6 8 9 10 12 13 rings" } } }, count { heavy-atom 15, 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 2 } } }