PC-Compounds ::= { { id { id cid 994 }, 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 }, element { o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 10, 10, 11, 11, 12 }, aid2 { 9, 23, 9, 5, 18, 19, 5, 6, 13, 14, 9, 15, 7, 8, 10, 16, 11, 17, 12, 20, 12, 21, 22 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 4, bottom 9, 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 }, conformers { { x { { 15126, 10, -4 }, { 3158, 10, -3 }, { 28017, 10, -4 }, { 624, 10, -3 }, { 16687, 10, -4 }, { -7477, 10, -4 }, { -16272, 10, -4 }, { -10969, 10, -4 }, { 2222, 10, -3 }, { -28927, 10, -4 }, { -23623, 10, -4 }, { -32602, 10, -4 }, { 5337, 10, -4 }, { 9365, 10, -4 }, { 12654, 10, -4 }, { -13492, 10, -4 }, { -407, 10, -3 }, { 31662, 10, -4 }, { 2481, 10, -3 }, { -35917, 10, -4 }, { -26488, 10, -4 }, { -42455, 10, -4 }, { 18453, 10, -4 } }, y { { -1517, 10, -3 }, { -10557, 10, -4 }, { 16317, 10, -4 }, { 9673, 10, -4 }, { 7241, 10, -4 }, { 4556, 10, -4 }, { 12985, 10, -4 }, { -8457, 10, -4 }, { -6854, 10, -4 }, { 8263, 10, -4 }, { -13178, 10, -4 }, { -4819, 10, -4 }, { 20421, 10, -4 }, { 5098, 10, -4 }, { 9046, 10, -4 }, { 23178, 10, -4 }, { -15037, 10, -4 }, { 15351, 10, -4 }, { 25966, 10, -4 }, { 14769, 10, -4 }, { -23361, 10, -4 }, { -8494, 10, -4 }, { -24389, 10, -4 } }, z { { -10395, 10, -4 }, { 4608, 10, -4 }, { -1127, 10, -4 }, { 7943, 10, -4 }, { -3034, 10, -4 }, { 4164, 10, -4 }, { -2422, 10, -4 }, { 737, 10, -3 }, { -2335, 10, -4 }, { -5905, 10, -4 }, { 3885, 10, -4 }, { -2753, 10, -4 }, { 10059, 10, -4 }, { 17431, 10, -4 }, { -13065, 10, -4 }, { -4942, 10, -4 }, { 12572, 10, -4 }, { 835, 10, -3 }, { -1892, 10, -4 }, { -11079, 10, -4 }, { 6348, 10, -4 }, { -5465, 10, -4 }, { -9974, 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 "000003E200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 224289, 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 { 30503, 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 { "10608611 8 18408036329589904613", "12716758 59 18114178636047481473", "12897270 3 18338241569067768236", "12932764 1 17968104092090884152", "14325111 11 18335136501234240817", "15219456 202 18410011065410675921", "15310529 11 18341330084519278085", "15775835 57 18059578065037577574", "16945 1 18265902354097880201", "17990270 104 18342182124542483390", "18186145 218 18260546680451744933", "18619055 16 18411980282024619377", "19973954 147 18335424573038151069", "20201158 50 18341894052211299359", "20645477 70 18341891892243708831", "20653085 51 17676491622915785893", "20671657 53 18269848531911697766", "21501502 16 18411704287558300617", "22802520 49 18334299760053141169", "23552423 10 18186802495553188059", "23559900 14 18338226056484613482", "2748010 2 18409733996970028243", "3248919 1 18202284675760486337", "369184 2 18409171017257816977", "57812782 119 18335696126629611598" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23023, 10, -2 }, { 519, 10, -2 }, { 163, 10, -2 }, { 87, 10, -2 }, { 44, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 46, 10, -2 }, { 61, 10, -2 }, { 35, 10, -2 }, { 8, 10, -2 }, { 1, 10, -2 }, { 9, 10, -2 }, { 37, 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 { 472976, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1319, 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, 13, 4, 7, 2, 9, 8, 12, 15, 6, 5, 14, 11, 10, 3 } } } } }, 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 -0.65", "10 -0.15", "11 -0.15", "12 -0.15", "16 0.15", "17 0.15", "18 0.36", "19 0.36", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.5", "3 -0.99", "4 0.14", "5 0.33", "6 -0.14", "7 -0.15", "8 -0.15", "9 0.66" } }, { 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "3 1 2 9 anion", "6 6 7 8 10 11 12 rings" } } }, count { heavy-atom 12, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }