PC-Compounds ::= { { id { id cid 65276909 }, 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 }, element { s, f, f, n, n, n, c, c, 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, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 10, 10, 10, 10, 11, 12, 12, 14, 14, 15, 15, 16, 16, 16 }, aid2 { 6, 9, 11, 17, 7, 9, 20, 9, 13, 13, 8, 18, 19, 11, 12, 13, 16, 21, 22, 14, 15, 23, 17, 24, 17, 25, 26, 27, 28 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { -26591, 10, -4 }, { 617, 10, -3 }, { 46546, 10, -4 }, { -5088, 10, -4 }, { -18977, 10, -4 }, { -35949, 10, -4 }, { 4332, 10, -4 }, { 15527, 10, -4 }, { -15806, 10, -4 }, { -36176, 10, -4 }, { 15866, 10, -4 }, { 25668, 10, -4 }, { -30315, 10, -4 }, { 26345, 10, -4 }, { 36145, 10, -4 }, { -44179, 10, -4 }, { 36484, 10, -4 }, { 8422, 10, -4 }, { -708, 10, -4 }, { -3491, 10, -4 }, { -28148, 10, -4 }, { -42716, 10, -4 }, { 25516, 10, -4 }, { 26609, 10, -4 }, { 44041, 10, -4 }, { -52492, 10, -4 }, { -48282, 10, -4 }, { -37842, 10, -4 } }, y { { -19907, 10, -4 }, { 15695, 10, -4 }, { 11657, 10, -4 }, { -18462, 10, -4 }, { 804, 10, -4 }, { -6242, 10, -4 }, { -12189, 10, -4 }, { -5847, 10, -4 }, { -11826, 10, -4 }, { 16874, 10, -4 }, { 7996, 10, -4 }, { -13777, 10, -4 }, { 336, 10, -3 }, { 13909, 10, -4 }, { -7864, 10, -4 }, { 1984, 10, -3 }, { 5979, 10, -4 }, { -19838, 10, -4 }, { -5, 10, -1 }, { -28243, 10, -4 }, { 24288, 10, -4 }, { 18301, 10, -4 }, { -24573, 10, -4 }, { 24686, 10, -4 }, { -14034, 10, -4 }, { 12798, 10, -4 }, { 29978, 10, -4 }, { 19033, 10, -4 } }, z { { -10167, 10, -4 }, { 11096, 10, -4 }, { -13244, 10, -4 }, { 6171, 10, -4 }, { 2289, 10, -4 }, { -12565, 10, -4 }, { 15188, 10, -4 }, { 7647, 10, -4 }, { 46, 10, -3 }, { -5135, 10, -4 }, { 5963, 10, -4 }, { 2275, 10, -4 }, { -5236, 10, -4 }, { -1094, 10, -4 }, { -4786, 10, -4 }, { 7607, 10, -4 }, { -6469, 10, -4 }, { 2191, 10, -3 }, { 21767, 10, -4 }, { 3912, 10, -4 }, { -6062, 10, -4 }, { -13824, 10, -4 }, { 3518, 10, -4 }, { -2405, 10, -4 }, { -8972, 10, -4 }, { 8731, 10, -4 }, { 7223, 10, -4 }, { 16503, 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 "03E40BED00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 224558, 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 { 30677, 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 { "10447042 23 8718243712538575625", "10498660 4 17749935731096455229", "10681291 71 18337399249141122745", "116883 192 17842565037519288094", "12363563 72 14045741538511053635", "12382932 28 8141817113477531287", "13464514 151 18334017207308729490", "13549 16 18059575758698343474", "13764800 53 17313386776807712843", "14251764 38 18050001392360642312", "15163728 17 16952847057753363062", "15775835 57 18334856087130055709", "17834072 14 11311768441485358057", "1813 80 17173181241870002834", "18186145 218 17894348861032710298", "19107657 9 18259981569939707133", "19784866 34 18040720268522415232", "200 152 9294995844123972969", "20361792 2 14404909145059599027", "20671657 53 16917072178668097002", "20871999 31 18271807955620690527", "21069387 34 13182728260847588471", "21713013 43 17202483475441162735", "21864079 5 17604139333706837637", "221357 26 18271524303348703423", "22646028 28 11239996771757097141", "22926399 65 18408044030761204140", "231179 274 16298652963079156230", "23402539 116 18335416881511151916", "23402655 69 18411984654660126892", "23559900 14 18059850641760000770", "25 1 18187086139588804994", "251288 83 9223223053398516328", "2637199 183 18337395933262677547", "2748010 2 17112969128441114235", "3082319 5 18342172297430593214", "3797600 57 13046242540896908462", "474 4 17676489479283669061", "5161694 15 16845567613124720753", "633830 44 18114183003713145398", "6442390 28 17240782673935439891", "76465 3 12175629430161466580", "7832392 63 18413101753973219185", "9882013 296 8358249354465114818" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32421, 10, -2 }, { 851, 10, -2 }, { 222, 10, -2 }, { 121, 10, -2 }, { 56, 10, -2 }, { 0, 10, 0 }, { -5, 10, -2 }, { 368, 10, -2 }, { 292, 10, -2 }, { 139, 10, -2 }, { -4, 10, -2 }, { -7, 10, -2 }, { -11, 10, -2 }, { -115, 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 { 671955, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1885, 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 { 3, 36, 93, 43, 72, 58, 4, 101, 56, 46, 70, 94, 7, 84, 73, 98, 63, 65, 99, 66, 79, 92, 97, 10, 88, 28, 19, 64, 107, 87, 1, 55, 32, 9, 82, 75, 54, 17, 100, 90, 48, 67, 78, 8, 2, 30, 29, 52, 5, 16, 40, 31, 91, 51, 15, 21, 37, 69, 14, 80, 102, 60, 13, 6, 61, 76, 106, 95, 77, 59, 74, 33, 89, 45, 49, 103, 26, 42, 39, 96, 68, 50, 20, 27, 47, 105, 83, 62, 104, 85, 38, 24, 81, 57, 35, 53, 44, 25, 11, 23, 71, 34, 86, 18, 22, 41, 12 } } } } }, 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 0.18", "10 0.18", "11 0.19", "12 -0.15", "13 0.34", "14 -0.15", "15 -0.15", "17 0.19", "2 -0.19", "20 0.4", "23 0.15", "24 0.15", "25 0.15", "3 -0.19", "4 -0.85", "5 -0.57", "6 -0.51", "7 0.51", "8 -0.14", "9 0.46" } }, { 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 { "6", "1 16 hydrophobe", "1 4 donor", "3 4 5 9 cation", "3 5 6 13 cation", "5 1 5 6 9 13 rings", "6 8 11 12 14 15 17 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }