PC-Compounds ::= { { id { id cid 11027 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 8, 3, 4, 6, 7, 4, 5, 12, 13, 14, 8, 9, 15, 8, 16, 17, 10, 11, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27 }, order { 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 2, above 3, top 4, bottom 6, below 7, parity any, type tetrahedral }, tetrahedral { center 3, above 2, top 4, bottom 5, below 12, parity any, type tetrahedral }, tetrahedral { center 5, above 3, top 8, 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, 24, 25, 26, 27 }, conformers { { x { { -23564, 10, -4 }, { 7036, 10, -4 }, { -2899, 10, -4 }, { 4624, 10, -4 }, { -16763, 10, -4 }, { 53, 10, -4 }, { 20076, 10, -4 }, { -14611, 10, -4 }, { -23027, 10, -4 }, { 305, 10, -2 }, { 18576, 10, -4 }, { -696, 10, -4 }, { -747, 10, -4 }, { 12166, 10, -4 }, { -23107, 10, -4 }, { 1334, 10, -4 }, { 3049, 10, -4 }, { 2417, 10, -3 }, { -16891, 10, -4 }, { -32938, 10, -4 }, { -24115, 10, -4 }, { 27481, 10, -4 }, { 40203, 10, -4 }, { 31833, 10, -4 }, { 15916, 10, -4 }, { 28016, 10, -4 }, { 10889, 10, -4 } }, y { { 16683, 10, -4 }, { -1118, 10, -4 }, { -12283, 10, -4 }, { -9868, 10, -4 }, { -6679, 10, -4 }, { 12062, 10, -4 }, { -2545, 10, -4 }, { 8436, 10, -4 }, { -11281, 10, -4 }, { 7595, 10, -4 }, { -1003, 10, -4 }, { -21302, 10, -4 }, { -5704, 10, -4 }, { -17124, 10, -4 }, { -9257, 10, -4 }, { 18159, 10, -4 }, { 17781, 10, -4 }, { -12579, 10, -4 }, { -8401, 10, -4 }, { -6827, 10, -4 }, { -22175, 10, -4 }, { 17915, 10, -4 }, { 5888, 10, -4 }, { 6619, 10, -4 }, { 9189, 10, -4 }, { -3471, 10, -4 }, { -7757, 10, -4 } }, z { { -21, 10, -4 }, { -4321, 10, -4 }, { -3494, 10, -4 }, { -16315, 10, -4 }, { -1521, 10, -4 }, { -2846, 10, -4 }, { 2717, 10, -4 }, { -1326, 10, -4 }, { 11529, 10, -4 }, { -2377, 10, -4 }, { 17976, 10, -4 }, { 2032, 10, -4 }, { -24757, 10, -4 }, { -19134, 10, -4 }, { -10066, 10, -4 }, { -1184, 10, -3 }, { 5955, 10, -4 }, { 92, 10, -3 }, { 20141, 10, -4 }, { 12893, 10, -4 }, { 11699, 10, -4 }, { -306, 10, -4 }, { 2405, 10, -4 }, { -13205, 10, -4 }, { 2093, 10, -3 }, { 2296, 10, -3 }, { 21875, 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 "00002B1300000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 223334, 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 { "10857977 72 18339363066796519931", "12423570 1 18057063481976671222", "13024252 1 15864615202953253614", "137420 1 13082693691971972996", "13839132 238 18269000786465658149", "14128692 85 16372141120202339147", "15076042 46 18261944146703172266", "15219456 202 18129114350290992510", "15557651 10 17489596696297169346", "16945 1 18340764969812642742", "20645464 45 16987983020891209210", "20653085 51 13470417724359706882", "21040471 1 18130495358343772844", "21922407 69 17458336434026591856", "23235685 24 18271523091862269501", "23236772 104 17749958863553005544", "25610 171 18411975858329851577", "2748010 2 18269849631043608535", "29004967 10 14345796019958428308", "369184 2 17240468204840248516", "5084963 1 17703506709145363974", "81228 2 16983755514367524566" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22051, 10, -2 }, { 358, 10, -2 }, { 144, 10, -2 }, { 133, 10, -2 }, { 89, 10, -2 }, { 33, 10, -2 }, { 27, 10, -2 }, { 54, 10, -2 }, { 94, 10, -2 }, { -77, 10, -2 }, { -15, 10, -2 }, { 38, 10, -2 }, { -42, 10, -2 }, { 19, 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 { 454042, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1312, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 6, 13, 3, 14, 5, 9, 11, 10, 12, 1, 2, 7, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.57", "12 0.1", "13 0.1", "14 0.1", "2 -0.19", "3 -0.19", "4 -0.2", "5 0.16", "6 0.16", "7 0.09", "8 0.45" } }, { 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 { 16, 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 { "3", "1 1 acceptor", "3 7 10 11 hydrophobe", "6 2 3 4 5 6 8 rings" } } }, count { heavy-atom 11, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }