PC-Compounds ::= { { id { id cid 5508807 }, 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 }, element { cl, o, n, n, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26 }, aid2 { 25, 17, 4, 9, 13, 8, 6, 17, 36, 14, 8, 9, 11, 10, 27, 15, 16, 12, 28, 14, 17, 18, 19, 20, 21, 29, 22, 30, 23, 31, 24, 32, 33, 34, 35, 25, 37, 25, 38, 26, 39, 26, 40, 41 }, order { single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { planar { left 11, ltop 7, lbottom 28, right 12, rtop 14, rbottom 17, parity same, type planar } }, 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 }, conformers { { x { { -4448, 10, -3 }, { -696, 10, -3 }, { 20998, 10, -4 }, { 13583, 10, -4 }, { -25671, 10, -4 }, { -33754, 10, -4 }, { 1171, 10, -4 }, { 1158, 10, -4 }, { 13727, 10, -4 }, { -9901, 10, -4 }, { -10423, 10, -4 }, { -17641, 10, -4 }, { 3482, 10, -3 }, { -29224, 10, -4 }, { -16551, 10, -4 }, { -1387, 10, -3 }, { -15503, 10, -4 }, { 42318, 10, -4 }, { 40963, 10, -4 }, { -35027, 10, -4 }, { -27259, 10, -4 }, { -24578, 10, -4 }, { 5616, 10, -3 }, { 54807, 10, -4 }, { -31272, 10, -4 }, { 62405, 10, -4 }, { 17819, 10, -4 }, { -13041, 10, -4 }, { -13541, 10, -4 }, { -8754, 10, -4 }, { 38068, 10, -4 }, { 35422, 10, -4 }, { -27507, 10, -4 }, { -4362, 10, -3 }, { -38311, 10, -4 }, { -27561, 10, -4 }, { -32382, 10, -4 }, { -27596, 10, -4 }, { 62086, 10, -4 }, { 59677, 10, -4 }, { 73184, 10, -4 } }, y { { 45002, 10, -4 }, { -18257, 10, -4 }, { 536, 10, -4 }, { 11467, 10, -4 }, { -32292, 10, -4 }, { -36201, 10, -4 }, { -5677, 10, -4 }, { 7381, 10, -4 }, { -1023, 10, -3 }, { 16508, 10, -4 }, { -1395, 10, -3 }, { -2162, 10, -3 }, { 837, 10, -4 }, { -30047, 10, -4 }, { 17369, 10, -4 }, { 24397, 10, -4 }, { -23388, 10, -4 }, { -10569, 10, -4 }, { 1255, 10, -3 }, { -31389, 10, -4 }, { 2619, 10, -3 }, { 33219, 10, -4 }, { -10261, 10, -4 }, { 12856, 10, -4 }, { 34117, 10, -4 }, { 1451, 10, -4 }, { -19919, 10, -4 }, { -13453, 10, -4 }, { 11266, 10, -4 }, { 23807, 10, -4 }, { -19961, 10, -4 }, { 2165, 10, -3 }, { -35441, 10, -4 }, { -38147, 10, -4 }, { -21602, 10, -4 }, { -36011, 10, -4 }, { 26783, 10, -4 }, { 39331, 10, -4 }, { -19135, 10, -4 }, { 21974, 10, -4 }, { 1692, 10, -4 } }, z { { 3285, 10, -4 }, { 18746, 10, -4 }, { -2668, 10, -4 }, { -188, 10, -4 }, { 15185, 10, -4 }, { 472, 10, -3 }, { -6899, 10, -4 }, { -2898, 10, -4 }, { -682, 10, -3 }, { -1396, 10, -4 }, { -10794, 10, -4 }, { -2661, 10, -4 }, { -952, 10, -4 }, { -5877, 10, -4 }, { 10801, 10, -4 }, { -12158, 10, -4 }, { 11798, 10, -4 }, { -3568, 10, -4 }, { 3321, 10, -4 }, { -19537, 10, -4 }, { 1225, 10, -3 }, { -1071, 10, -3 }, { -1882, 10, -4 }, { 5005, 10, -4 }, { 1495, 10, -4 }, { 2403, 10, -4 }, { -9305, 10, -4 }, { -21337, 10, -4 }, { 19281, 10, -4 }, { -21735, 10, -4 }, { -692, 10, -3 }, { 5452, 10, -4 }, { -26361, 10, -4 }, { -19321, 10, -4 }, { -23136, 10, -4 }, { 24416, 10, -4 }, { 21818, 10, -4 }, { -19177, 10, -4 }, { -3906, 10, -4 }, { 8341, 10, -4 }, { 3714, 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 "00540EC700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 856712, 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 { 40598, 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 { "11045515 52 18124868212541705119", "11101153 10 18119535590396744420", "11115154 58 18125420146653365455", "11991303 11 18262526874812329973", "12156800 1 18123716899640004587", "12160290 23 18124627290651217957", "12422481 6 18126598728011531355", "12549972 3 17845351337565347496", "12788726 201 18337374028819049163", "12977781 61 17631746958194119446", "13004483 165 18267303329401346595", "13134695 92 17763181736792080887", "13140716 1 18194127536760043201", "13540713 4 18130794439198610070", "13583140 156 16733261240749002380", "13590594 115 18196090161322205087", "14028597 1 17821997736081887059", "140371 6 18044381758439251686", "14866123 147 18335981965341126730", "15131766 46 15623108771419914024", "15338160 23 18338523040319711036", "15775530 1 17701564855973805454", "15927050 60 18194964037038339870", "17138139 8 17839699813639547573", "17980427 23 16628293266658422915", "1813 80 17982750845588481614", "19301679 30 18337400429967836410", "20101258 96 18268994348621164404", "20587220 17 17052493314325781241", "20642791 13 18409163342304369966", "21033648 144 18340753863871929604", "21033648 29 18119797024855883868", "21049683 118 18122881184445152233", "21120745 212 18119831323741698908", "21641784 216 18190472751588421588", "22182313 1 17774738488995190326", "22224240 67 18266464192257048657", "23175994 123 17972033910105778375", "23419403 2 17059195111709045675", "23558518 356 18334579061887228292", "23559900 14 17388524184835865934", "23845131 108 18120094979589687737", "23929065 36 18198599168745590848", "255183 313 18340783550463820417", "283562 15 18336818801311842762", "3027735 51 18409728465279797154", "3759504 43 18339360743187902092", "38695281 34 17977382737764045441", "4058900 60 17908431251021326225", "4073 2 18410854340307612738", "4258327 124 18041294217945948924", "4409770 3 18413383242219940823", "484985 159 17313109673986618202", "508180 173 18048007935399244799", "5104073 3 18411688886870863472", "5171179 24 17772737510507599689", "59025328 239 17412437484444909431", "5969126 39 18198893885180139710", "59755656 520 18265892454166991596", "6004065 56 17690830581265341062", "621550 34 17613163970951553541", "6669772 16 17979921501427830454", "7164475 11 18337393863315482940", "7226269 152 18335975454734714575", "77188 2 17977668937478607549", "81228 2 18334295404745364925", "9658208 31 18267596706128015132" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51114, 10, -2 }, { 1052, 10, -2 }, { 552, 10, -2 }, { 134, 10, -2 }, { 1879, 10, -2 }, { 62, 10, -2 }, { -12, 10, -2 }, { -46, 10, -1 }, { -52, 10, -2 }, { -1183, 10, -2 }, { -19, 10, -2 }, { -127, 10, -2 }, { 72, 10, -2 }, { -4, 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 { 1129795, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2769, 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 "2010.05.05" }, value ivec { 2, 5, 10, 6, 9, 7, 4, 8, 3, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.18", "10 0.05", "11 -0.1", "12 0.03", "13 -0.02", "14 0.37", "15 -0.15", "16 -0.15", "17 0.62", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.06", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.18", "26 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.59", "30 0.15", "31 0.15", "32 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.71", "40 0.15", "41 0.15", "5 -0.37", "6 -0.51", "7 -0.05", "8 0.23", "9 -0.3" } }, { 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 { 32, 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 { "8", "1 2 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 3 4 7 8 9 rings", "5 5 6 12 14 17 rings", "6 10 15 16 21 22 25 rings", "6 13 18 19 23 24 26 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }