PC-Compounds ::= { { id { id cid 10193464 }, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, element { o, n, n, n, n, n, n, n, c, c, c, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 25 }, aid2 { 15, 16, 9, 12, 31, 13, 14, 17, 12, 19, 12, 25, 7, 8, 18, 17, 24, 10, 11, 26, 11, 27, 28, 29, 30, 15, 32, 33, 16, 34, 35, 36, 37, 38, 39, 21, 20, 22, 20, 23, 24, 22, 40, 41, 25, 42, 43, 44 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 64395, 10, -4 }, { -43835, 10, -4 }, { 37826, 10, -4 }, { -28048, 10, -4 }, { -51173, 10, -4 }, { 10064, 10, -4 }, { 23129, 10, -4 }, { 6702, 10, -4 }, { -33925, 10, -4 }, { -359, 10, -2 }, { -2528, 10, -3 }, { -40874, 10, -4 }, { 41107, 10, -4 }, { 48766, 10, -4 }, { 53785, 10, -4 }, { 61105, 10, -4 }, { 25188, 10, -4 }, { -936, 10, -4 }, { -25544, 10, -4 }, { -11964, 10, -4 }, { 13932, 10, -4 }, { 1348, 10, -4 }, { -35238, 10, -4 }, { -6644, 10, -4 }, { -47986, 10, -4 }, { -2938, 10, -3 }, { -32713, 10, -4 }, { -44666, 10, -4 }, { -26923, 10, -4 }, { -1495, 10, -3 }, { -53563, 10, -4 }, { 33199, 10, -4 }, { 42633, 10, -4 }, { 509, 10, -2 }, { 46214, 10, -4 }, { 56969, 10, -4 }, { 52165, 10, -4 }, { 59571, 10, -4 }, { 69674, 10, -4 }, { 1598, 10, -3 }, { -6836, 10, -4 }, { -33213, 10, -4 }, { -11874, 10, -4 }, { -56242, 10, -4 } }, y { { 11069, 10, -4 }, { 17086, 10, -4 }, { 3339, 10, -4 }, { -266, 10, -4 }, { -4498, 10, -4 }, { -17374, 10, -4 }, { -13691, 10, -4 }, { -29841, 10, -4 }, { 27077, 10, -4 }, { 41668, 10, -4 }, { 33893, 10, -4 }, { 3434, 10, -4 }, { 17431, 10, -4 }, { -487, 10, -3 }, { 18501, 10, -4 }, { -2826, 10, -4 }, { -1343, 10, -4 }, { -9633, 10, -4 }, { -13382, 10, -4 }, { -17521, 10, -4 }, { 8011, 10, -4 }, { 3584, 10, -4 }, { -22533, 10, -4 }, { -29838, 10, -4 }, { -17477, 10, -4 }, { 2481, 10, -3 }, { 48848, 10, -4 }, { 44623, 10, -4 }, { 31632, 10, -4 }, { 3583, 10, -3 }, { 19629, 10, -4 }, { 2288, 10, -3 }, { 22143, 10, -4 }, { -1718, 10, -4 }, { -15518, 10, -4 }, { 28952, 10, -4 }, { 14831, 10, -4 }, { -6759, 10, -4 }, { -8062, 10, -4 }, { 17997, 10, -4 }, { 10103, 10, -4 }, { -3304, 10, -3 }, { -38878, 10, -4 }, { -23912, 10, -4 } }, z { { 1183, 10, -4 }, { 2261, 10, -4 }, { -3162, 10, -4 }, { 2008, 10, -4 }, { -3288, 10, -4 }, { 2594, 10, -4 }, { 1872, 10, -4 }, { 6562, 10, -4 }, { 6101, 10, -4 }, { 3074, 10, -4 }, { -4135, 10, -4 }, { 228, 10, -4 }, { -1149, 10, -4 }, { -8294, 10, -4 }, { 7236, 10, -4 }, { 405, 10, -4 }, { -2094, 10, -4 }, { -345, 10, -4 }, { -12, 10, -4 }, { 184, 10, -3 }, { -5571, 10, -4 }, { -459, 10, -3 }, { -3638, 10, -4 }, { 6063, 10, -4 }, { -5149, 10, -4 }, { 15698, 10, -4 }, { 1053, 10, -3 }, { -2559, 10, -4 }, { -14598, 10, -4 }, { -152, 10, -3 }, { 931, 10, -4 }, { 4116, 10, -4 }, { -10929, 10, -4 }, { -18578, 10, -4 }, { -8584, 10, -4 }, { 7915, 10, -4 }, { 17443, 10, -4 }, { 10527, 10, -4 }, { -3948, 10, -4 }, { -9216, 10, -4 }, { -7376, 10, -4 }, { -5306, 10, -4 }, { 8856, 10, -4 }, { -7999, 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 "009B8A3800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 692513, 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 { 50882, 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 { "100830 39 18410854344112541184", "10087517 78 18411415150412915380", "10411042 1 17834115625536273563", "10670039 82 18410007732642700280", "10951579 204 18268730342057526588", "12107183 9 17903912262884200506", "12390115 104 18339934718485883004", "12596602 18 17096085925644070072", "12838862 33 18337094706354345525", "13140716 1 17974014151816153874", "14251764 38 18411423942480203484", "14251764 75 17767413383591867553", "14394314 77 18341055104520563129", "14466204 15 18410571760844111056", "14739800 52 18339343241601950792", "14765038 42 17986973868288635921", "14790565 3 18336548218540863458", "15629462 23 16914835635005911416", "16120349 21 18045489830290666794", "17818456 19 18262241148266440756", "17844677 252 18341337759984720532", "20739085 24 17677618553519743294", "21033650 10 18195837157129506900", "21236236 1 18411981355766761812", "21279426 13 18269841922057249630", "21315763 129 18341612646571049044", "21315764 268 18341888636759056320", "23402539 116 18341046436278813287", "23559900 14 18341334504826518102", "283562 15 18409163329546172395", "335352 9 18334857255994572598", "350125 39 18410573968499356089", "445580 125 18200043841172523944", "445580 37 18338247045963714220", "469060 322 17385444306574222829", "5104073 3 18260269598984070067", "5283173 99 18343022186012812960", "6299153 45 18190737536464371618", "636775 72 18269834376185813456", "6371009 1 18335411400526630084", "7288768 16 17895202039464550459", "7808743 9 18339922611025790889", "79837 15 18187375358107201386", "9980921 221 18127156120810463348", "9981440 41 18261116266256480123" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47375, 10, -2 }, { 133, 10, -1 }, { 408, 10, -2 }, { 76, 10, -2 }, { 145, 10, -1 }, { 277, 10, -2 }, { -1, 10, -2 }, { 548, 10, -2 }, { -31, 10, -2 }, { -533, 10, -2 }, { 66, 10, -2 }, { 12, 10, -2 }, { 0, 10, 0 }, { -3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1036056, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2556, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 14, 28, 24, 7, 19, 25, 21, 5, 9, 15, 11, 3, 8, 2, 27, 13, 10, 12, 29, 20, 6, 17, 26, 18, 4, 16, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.56", "10 -0.2", "11 -0.2", "12 0.72", "13 0.37", "14 0.37", "15 0.28", "16 0.28", "17 0.49", "18 -0.2", "19 0.36", "2 -0.67", "20 -0.05", "21 -0.14", "22 -0.11", "23 -0.15", "24 0.14", "25 0.16", "26 0.1", "27 0.1", "28 0.1", "29 0.1", "3 -0.79", "30 0.1", "31 0.4", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.62", "6 0.77", "7 -0.65", "8 -0.71", "9 0.07" } }, { 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 { 58, 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 { "10", "1 1 acceptor", "1 2 donor", "1 4 acceptor", "1 8 acceptor", "3 3 7 17 cation", "4 2 4 5 12 cation", "5 6 8 18 20 24 rings", "6 1 3 13 14 15 16 rings", "6 4 5 12 19 23 25 rings", "6 6 7 17 18 21 22 rings" } } }, count { heavy-atom 25, 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 } } }