PC-Compounds ::= { { id { id cid 5284506 }, 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 }, element { 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, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13 }, aid2 { 13, 3, 9, 10, 4, 5, 7, 14, 8, 15, 7, 8, 11, 16, 17, 18, 19, 20, 21, 22, 23, 12, 24, 13, 25, 26 }, order { double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 11, ltop 6, lbottom 24, right 12, rtop 25, rbottom 13, parity opposite, type planar } }, 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 }, conformers { { x { { -54652, 10, -4 }, { 339, 10, -2 }, { 19989, 10, -4 }, { 11231, 10, -4 }, { 14987, 10, -4 }, { -7528, 10, -4 }, { -2526, 10, -4 }, { 123, 10, -3 }, { 39109, 10, -4 }, { 43171, 10, -4 }, { -21874, 10, -4 }, { -31403, 10, -4 }, { -45634, 10, -4 }, { 14812, 10, -4 }, { 21521, 10, -4 }, { -8959, 10, -4 }, { -2486, 10, -4 }, { 33713, 10, -4 }, { 49649, 10, -4 }, { 38461, 10, -4 }, { 44514, 10, -4 }, { 39744, 10, -4 }, { 53029, 10, -4 }, { -24882, 10, -4 }, { -29326, 10, -4 }, { -47701, 10, -4 } }, y { { 7085, 10, -4 }, { 2563, 10, -4 }, { 258, 10, -4 }, { 10788, 10, -4 }, { -12551, 10, -4 }, { -4301, 10, -4 }, { 8509, 10, -4 }, { -14832, 10, -4 }, { 15465, 10, -4 }, { -7986, 10, -4 }, { -6672, 10, -4 }, { 2796, 10, -4 }, { -1123, 10, -4 }, { 20844, 10, -4 }, { -20943, 10, -4 }, { 16953, 10, -4 }, { -24875, 10, -4 }, { 19422, 10, -4 }, { 14738, 10, -4 }, { 22671, 10, -4 }, { -14971, 10, -4 }, { -13518, 10, -4 }, { -3899, 10, -4 }, { -17044, 10, -4 }, { 13302, 10, -4 }, { -11853, 10, -4 } }, z { { 1183, 10, -4 }, { 292, 10, -4 }, { -29, 10, -4 }, { -2672, 10, -4 }, { 2313, 10, -4 }, { -634, 10, -4 }, { -2973, 10, -4 }, { 201, 10, -3 }, { 4348, 10, -4 }, { -3295, 10, -4 }, { -953, 10, -4 }, { 425, 10, -4 }, { -14, 10, -4 }, { -4692, 10, -4 }, { 4526, 10, -4 }, { -5277, 10, -4 }, { 3897, 10, -4 }, { 13027, 10, -4 }, { 7259, 10, -4 }, { -3872, 10, -4 }, { 503, 10, -3 }, { -12113, 10, -4 }, { -5788, 10, -4 }, { -2299, 10, -4 }, { 2032, 10, -4 }, { -1496, 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 "0050A29A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 468802, 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 { 15223, 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 { "10219947 1 18334860523614975150", "11062470 55 18060138756043929213", "11401426 45 18413103978623795151", "11471102 20 18410572890066705028", "13081056 2 18410292501658944869", "13675066 3 18335704978731178027", "13922767 16 18411699923829362377", "14325111 11 18410855507705195894", "14911166 2 18408893931869714238", "14943859 89 18272932747594775627", "16945 1 17603575366120317446", "17834072 33 17988920106800547903", "18186145 218 18334286587383189190", "20645477 70 18201441337468052374", "212847 35 18343301483303987016", "23402539 116 16845567596266851861", "23402655 69 18340760452245571381", "23557571 272 16950563212481904239", "23559900 14 18272369815401342376", "265663 24 17489586766380208543", "366044 4 18409166627490374418", "4047638 21 18342176682982287176", "42788 4 18413389834973523925", "449060 62 18410011048473295874", "4990 188 18131357396782038998", "5104073 3 18409447028746140067", "53655031 270 18411419483865689705", "53812653 166 18410569630239307512", "69090 78 18201997754654624135" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25668, 10, -2 }, { 923, 10, -2 }, { 139, 10, -2 }, { 65, 10, -2 }, { 711, 10, -2 }, { 2, 10, -2 }, { 0, 10, 0 }, { -2, 10, 0 }, { 31, 10, -2 }, { -95, 10, -2 }, { 8, 10, -2 }, { -12, 10, -2 }, { -1, 10, -2 }, { 2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 523739, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1502, 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 "2010.05.05" }, value ivec { 1, 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 { "20", "1 -0.57", "10 0.37", "11 -0.18", "12 -0.14", "13 0.5", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "2 -0.84", "24 0.15", "25 0.15", "26 0.06", "3 0.1", "4 -0.15", "5 -0.15", "6 0.03", "7 -0.15", "8 -0.15", "9 0.37" } }, { 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 { "3", "1 1 acceptor", "1 2 cation", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 13, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }