PC-Compounds ::= { { id { id cid 65400696 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 9, 30, 9, 4, 6, 8, 9, 5, 13, 14, 7, 10, 15, 7, 16, 17, 18, 19, 11, 20, 21, 22, 23, 24, 12, 25, 26, 27, 28, 29 }, order { 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, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 8, below 9, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 10, below 15, 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 }, conformers { { x { { 8505, 10, -4 }, { 3548, 10, -4 }, { 866, 10, -4 }, { -11237, 10, -4 }, { -22335, 10, -4 }, { -384, 10, -3 }, { -1899, 10, -3 }, { 13183, 10, -4 }, { 435, 10, -3 }, { -36302, 10, -4 }, { 25033, 10, -4 }, { 3722, 10, -3 }, { -8984, 10, -4 }, { -14603, 10, -4 }, { -21493, 10, -4 }, { 417, 10, -4 }, { -1422, 10, -4 }, { -23925, 10, -4 }, { -21891, 10, -4 }, { 15963, 10, -4 }, { 10903, 10, -4 }, { -37665, 10, -4 }, { -43862, 10, -4 }, { -38186, 10, -4 }, { 27817, 10, -4 }, { 22612, 10, -4 }, { 35136, 10, -4 }, { 45619, 10, -4 }, { 40315, 10, -4 }, { 10821, 10, -4 } }, y { { -19278, 10, -4 }, { -20415, 10, -4 }, { 517, 10, -4 }, { 1819, 10, -4 }, { 8468, 10, -4 }, { 6183, 10, -4 }, { 4694, 10, -4 }, { 7885, 10, -4 }, { -14072, 10, -4 }, { 4206, 10, -4 }, { 6221, 10, -4 }, { 13772, 10, -4 }, { 7929, 10, -4 }, { -7948, 10, -4 }, { 19362, 10, -4 }, { 1278, 10, -4 }, { 16865, 10, -4 }, { 11237, 10, -4 }, { -5652, 10, -4 }, { 4292, 10, -4 }, { 18565, 10, -4 }, { -6615, 10, -4 }, { 9138, 10, -4 }, { 6898, 10, -4 }, { -4319, 10, -4 }, { 996, 10, -3 }, { 24487, 10, -4 }, { 12479, 10, -4 }, { 10095, 10, -4 }, { -28776, 10, -4 } }, z { { 11248, 10, -4 }, { -10972, 10, -4 }, { 988, 10, -4 }, { 10492, 10, -4 }, { 2243, 10, -4 }, { -12514, 10, -4 }, { -12136, 10, -4 }, { 6205, 10, -4 }, { -557, 10, -4 }, { 6436, 10, -4 }, { -3247, 10, -4 }, { 1812, 10, -4 }, { 19312, 10, -4 }, { 14186, 10, -4 }, { 3354, 10, -4 }, { -21325, 10, -4 }, { -13293, 10, -4 }, { -19386, 10, -4 }, { -14323, 10, -4 }, { 16198, 10, -4 }, { 7351, 10, -4 }, { 5435, 10, -4 }, { 24, 10, -3 }, { 1688, 10, -3 }, { -4313, 10, -4 }, { -13254, 10, -4 }, { 2643, 10, -4 }, { -5087, 10, -4 }, { 11648, 10, -4 }, { 10449, 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 "03E5EF7800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 230207, 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 { 25427, 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 { "1 1 18409729526236270214", "10219947 1 17968100832395537085", "10702982 57 18060418053314010967", "10922049 32 18341904016688101500", "12119455 92 18260257568743665476", "12326174 3 18194119620750396146", "12346645 44 18342460330901590177", "12423570 1 11274151601667671845", "13024252 1 14708029107816811484", "13839132 238 16734657577165171709", "14943859 89 17632580473970569824", "15219456 202 17750227024131033509", "15775835 57 18411134766431451940", "16945 1 17894628175413939901", "18186145 218 18202281416223511852", "18380122 1 17676768686755140981", "19873495 37 17632861944704976517", "201361 129 18057901151139647977", "20379382 53 18125164822961684453", "20645477 56 18188768491739004636", "20653085 51 16845012441225541768", "21028194 46 18408324393199213676", "21061003 4 17759238496778332282", "21524375 3 18411418444694795528", "23235685 24 18411418431609524528", "23419403 2 17621374221570001310", "2748010 2 17169268127151467069", "3250762 1 17536017875163477525", "366044 4 18272091629884251232", "430814 3 18201998832728169604", "5084963 1 18334852878599665980", "528862 383 18339921506849735482", "528886 8 15769779048008381501", "81228 2 17688013632716922634", "81539 233 18335422343986742461" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23522, 10, -2 }, { 461, 10, -2 }, { 164, 10, -2 }, { 121, 10, -2 }, { 74, 10, -2 }, { 111, 10, -2 }, { 18, 10, -2 }, { -269, 10, -2 }, { -75, 10, -2 }, { 77, 10, -2 }, { 2, 10, -2 }, { -36, 10, -2 }, { 11, 10, -2 }, { 1, 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 { 4684, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1422, 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, 17, 8, 19, 12, 16, 6, 4, 15, 5, 14, 18, 7, 10, 11, 13, 9, 3, 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 { "5", "1 -0.65", "2 -0.57", "3 0.06", "30 0.5", "9 0.66" } }, { 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 { 4, 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 { "5", "1 1 acceptor", "1 12 hydrophobe", "1 2 acceptor", "3 1 2 9 anion", "5 3 4 5 6 7 rings" } } }, count { heavy-atom 12, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }