PC-Compound ::= { id { id cid 3032849 }, 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 }, element { o, o, o, n, n, c, c, c, c, c, c, h, 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, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10 }, aid2 { 8, 22, 11, 25, 11, 9, 20, 21, 10, 23, 24, 7, 8, 12, 13, 9, 14, 15, 10, 16, 11, 17, 18, 19 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 10, bottom 6, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 4, top 7, bottom 11, below 17, 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 }, conformers { { x { { -20175, 10, -4 }, { 25692, 10, -4 }, { 29703, 10, -4 }, { 13709, 10, -4 }, { -31615, 10, -4 }, { -5903, 10, -4 }, { 498, 10, -4 }, { -20315, 10, -4 }, { 14531, 10, -4 }, { -30235, 10, -4 }, { 24111, 10, -4 }, { 118, 10, -4 }, { -5921, 10, -4 }, { -571, 10, -3 }, { 1061, 10, -4 }, { -24025, 10, -4 }, { 18779, 10, -4 }, { -27412, 10, -4 }, { -40046, 10, -4 }, { 22828, 10, -4 }, { 7379, 10, -4 }, { -14327, 10, -4 }, { -38902, 10, -4 }, { -34744, 10, -4 }, { 31787, 10, -4 } }, y { { 20015, 10, -4 }, { 1454, 10, -3 }, { -1771, 10, -4 }, { -19437, 10, -4 }, { -15318, 10, -4 }, { 1448, 10, -4 }, { -127, 10, -4 }, { 6718, 10, -4 }, { -6324, 10, -4 }, { -1762, 10, -4 }, { 2019, 10, -4 }, { 8443, 10, -4 }, { -8092, 10, -4 }, { -6507, 10, -4 }, { 9665, 10, -4 }, { 751, 10, -3 }, { -7465, 10, -4 }, { -2105, 10, -4 }, { 3143, 10, -4 }, { -23984, 10, -4 }, { -25434, 10, -4 }, { 25347, 10, -4 }, { -20214, 10, -4 }, { -14936, 10, -4 }, { 19939, 10, -4 } }, z { { -224, 10, -4 }, { -4259, 10, -4 }, { 10998, 10, -4 }, { -114, 10, -3 }, { 2192, 10, -4 }, { 5528, 10, -4 }, { -8313, 10, -4 }, { 5007, 10, -4 }, { -7533, 10, -4 }, { -3045, 10, -4 }, { 789, 10, -4 }, { 11458, 10, -4 }, { 10913, 10, -4 }, { -14702, 10, -4 }, { -13219, 10, -4 }, { 15306, 10, -4 }, { -17565, 10, -4 }, { -1362, 10, -3 }, { -2839, 10, -4 }, { -1456, 10, -4 }, { -6421, 10, -4 }, { 5426, 10, -4 }, { -2983, 10, -4 }, { 11883, 10, -4 }, { 1211, 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 "002E471100000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 73879, 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 { 4573, 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 { "107287 299 17418105333483411166", "10857977 72 18202280333711937457", "12162725 195 18335138678524216552", "12716758 59 18195248811002834889", "12897270 3 18412548716878098629", "12932741 1 17916594115597315813", "12932764 1 18266757791434902943", "14325111 11 18412546509101449540", "14390081 3 17917427584018649561", "19973954 147 18268718220472444981", "20201158 50 18411698798822133427", "20711985 344 12325617058248912086", "21028194 46 18060419127440833162", "23552423 10 18337961073528165383", "3248919 1 18411978031641136893", "5084963 1 18059868246245325828" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 1988, 10, -1 }, { 517, 10, -2 }, { 161, 10, -2 }, { 88, 10, -2 }, { 93, 10, -2 }, { 2, 10, -2 }, { 2, 10, -2 }, { 12, 10, -2 }, { 56, 10, -2 }, { 37, 10, -2 }, { -6, 10, -2 }, { -29, 10, -2 }, { 1, 10, -2 }, { -3, 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 { 37164, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1235, 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 { 6, 13, 66, 50, 28, 65, 17, 57, 75, 35, 74, 9, 52, 22, 61, 39, 47, 69, 12, 63, 21, 34, 43, 40, 64, 33, 15, 72, 53, 51, 3, 37, 60, 11, 36, 44, 62, 38, 5, 24, 59, 25, 48, 19, 55, 32, 18, 67, 54, 27, 20, 56, 1, 45, 2, 26, 49, 14, 31, 23, 41, 8, 29, 16, 46, 10, 76, 7, 42, 58, 70, 68, 71, 4, 30, 73 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "15", "1 -0.68", "10 0.27", "11 0.66", "2 -0.65", "20 0.36", "21 0.36", "22 0.4", "23 0.36", "24 0.36", "25 0.5", "3 -0.57", "4 -0.99", "5 -0.99", "8 0.28", "9 0.33" } }, { 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 { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 cation", "1 5 donor", "3 2 3 11 anion" } } }, count { heavy-atom 11, 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 1 } }