PC-Compounds ::= { { id { id cid 24874462 }, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, element { s, o, o, o, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 27, 27 }, aid2 { 3, 6, 8, 12, 13, 23, 27, 7, 9, 10, 11, 14, 15, 16, 13, 19, 12, 17, 28, 29, 30, 31, 32, 33, 34, 35, 36, 18, 21, 37, 38, 39, 40, 41, 42, 43, 44, 45, 20, 25, 22, 23, 24, 46, 22, 47, 26, 48, 49, 50, 51, 26, 52, 53, 54, 55, 56, 57, 58, 59 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 3, top 6, bottom 8, below -1, parity clockwise, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { -16278, 10, -4 }, { 3605, 10, -4 }, { -1597, 10, -4 }, { 1786, 10, -4 }, { 28818, 10, -4 }, { -2246, 10, -3 }, { 25883, 10, -4 }, { -18627, 10, -4 }, { 43988, 10, -4 }, { 24952, 10, -4 }, { 21313, 10, -4 }, { -8297, 10, -4 }, { 13467, 10, -4 }, { -36961, 10, -4 }, { -21769, 10, -4 }, { -13702, 10, -4 }, { -30723, 10, -4 }, { -10066, 10, -4 }, { 35719, 10, -4 }, { -32491, 10, -4 }, { 10885, 10, -4 }, { -22163, 10, -4 }, { 861, 10, -4 }, { 33136, 10, -4 }, { -42074, 10, -4 }, { 2072, 10, -3 }, { 12075, 10, -4 }, { 45916, 10, -4 }, { 5021, 10, -3 }, { 47599, 10, -4 }, { 27449, 10, -4 }, { 14333, 10, -4 }, { 30391, 10, -4 }, { 25739, 10, -4 }, { 22317, 10, -4 }, { 10828, 10, -4 }, { -38039, 10, -4 }, { -43302, 10, -4 }, { -41236, 10, -4 }, { -1149, 10, -3 }, { -27822, 10, -4 }, { -25457, 10, -4 }, { -3307, 10, -4 }, { -14696, 10, -4 }, { -16724, 10, -4 }, { 4544, 10, -3 }, { -41875, 10, -4 }, { 1504, 10, -4 }, { -23711, 10, -4 }, { 10444, 10, -4 }, { -1235, 10, -4 }, { 40767, 10, -4 }, { -45766, 10, -4 }, { -39612, 10, -4 }, { -50439, 10, -4 }, { 18715, 10, -4 }, { 12501, 10, -4 }, { 9888, 10, -4 }, { 21776, 10, -4 } }, y { { 17793, 10, -4 }, { -1979, 10, -4 }, { 20287, 10, -4 }, { -27669, 10, -4 }, { 9883, 10, -4 }, { 22666, 10, -4 }, { 4376, 10, -4 }, { 81, 10, -4 }, { 8684, 10, -4 }, { 24964, 10, -4 }, { 2917, 10, -4 }, { -7667, 10, -4 }, { -1301, 10, -4 }, { 17915, 10, -4 }, { 37926, 10, -4 }, { 1613, 10, -3 }, { -5897, 10, -4 }, { -21393, 10, -4 }, { 4972, 10, -4 }, { -19622, 10, -4 }, { -6381, 10, -4 }, { -2737, 10, -3 }, { -29875, 10, -4 }, { -109, 10, -4 }, { 1992, 10, -4 }, { -5786, 10, -4 }, { -35536, 10, -4 }, { 11476, 10, -4 }, { 15416, 10, -4 }, { -1582, 10, -4 }, { 29073, 10, -4 }, { 26674, 10, -4 }, { 30831, 10, -4 }, { 5872, 10, -4 }, { -7965, 10, -4 }, { 5472, 10, -4 }, { 7138, 10, -4 }, { 21643, 10, -4 }, { 22153, 10, -4 }, { 41574, 10, -4 }, { 42788, 10, -4 }, { 41343, 10, -4 }, { 19047, 10, -4 }, { 5303, 10, -4 }, { 19886, 10, -4 }, { 9501, 10, -4 }, { -24398, 10, -4 }, { -10932, 10, -4 }, { -38047, 10, -4 }, { -27712, 10, -4 }, { -40494, 10, -4 }, { 406, 10, -4 }, { -3152, 10, -4 }, { 1206, 10, -3 }, { 2445, 10, -4 }, { -9726, 10, -4 }, { -33248, 10, -4 }, { -4619, 10, -3 }, { -33161, 10, -4 } }, z { { 8242, 10, -4 }, { -2764, 10, -4 }, { 8049, 10, -4 }, { -20641, 10, -4 }, { -9513, 10, -4 }, { -8487, 10, -4 }, { 4051, 10, -4 }, { 6019, 10, -4 }, { -12927, 10, -4 }, { -10439, 10, -4 }, { -21337, 10, -4 }, { 741, 10, -4 }, { 6909, 10, -4 }, { -9832, 10, -4 }, { -962, 10, -3 }, { -19218, 10, -4 }, { 9554, 10, -4 }, { -1, 10, -1 }, { 13925, 10, -4 }, { 7813, 10, -4 }, { 1964, 10, -3 }, { 2535, 10, -4 }, { -6628, 10, -4 }, { 26656, 10, -4 }, { 15246, 10, -4 }, { 29514, 10, -4 }, { -2649, 10, -3 }, { -2336, 10, -3 }, { -6931, 10, -4 }, { -11593, 10, -4 }, { -2029, 10, -3 }, { -875, 10, -3 }, { -2941, 10, -4 }, { -30939, 10, -4 }, { -20679, 10, -4 }, { -22327, 10, -4 }, { -11137, 10, -4 }, { -1745, 10, -4 }, { -19026, 10, -4 }, { -8513, 10, -4 }, { -1881, 10, -4 }, { -19356, 10, -4 }, { -18056, 10, -4 }, { -19981, 10, -4 }, { -29088, 10, -4 }, { 12354, 10, -4 }, { 1051, 10, -3 }, { 22624, 10, -4 }, { 122, 10, -3 }, { -1783, 10, -4 }, { -4803, 10, -4 }, { 34369, 10, -4 }, { 24215, 10, -4 }, { 1865, 10, -3 }, { 8205, 10, -4 }, { 39435, 10, -4 }, { -37171, 10, -4 }, { -25285, 10, -4 }, { -22018, 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 "017B8DDE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1223608, 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 { 35539, 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 { "10165383 225 17915486993308655147", "10759866 29 17749107772723009888", "10863032 1 17168137949336176993", "11578080 2 17982481225148827497", "11640471 11 17749112162438211420", "12156800 1 15748850986814314191", "12160290 23 18057028332096721963", "12553582 1 18116995683606436291", "12788726 201 18113615733354589787", "13149001 5 17693666913648928399", "133893 2 17838335177337038179", "13583140 156 17269992373454404354", "14251751 93 18186810162407486508", "14251757 17 17978818725941128470", "14787075 74 16809849062926186403", "14955137 171 17833310688845619667", "15852999 172 18052794993269972185", "16752209 62 18337657707018744523", "16945 1 18261388983419976499", "17980427 23 17972848446120932169", "17980427 26 16702026352722716203", "18981168 100 18194691366970724637", "20600515 1 16977824787085806598", "21033648 29 17981007917906056296", "21330990 113 18129125422695588843", "22112679 90 18119519083950611410", "22182313 1 18191597346177990035", "22907989 373 18261383477525403245", "23419403 2 17841434726359486863", "23559900 14 18128839515507762430", "23598288 3 18115292471011667355", "23598291 2 17749380452054733960", "238 59 17702372957964451567", "25222932 49 17389408179474075499", "2748010 2 18050572846332556603", "3380486 77 17550344833812264223", "34934 24 17902512927867935013", "3493558 16 16371825449223584775", "350125 39 18050026410380656259", "35225 105 17984950878266550534", "352729 6 18336254666031798341", "5265222 85 17914637170622692398", "5845 1 12126764946852561687", "81228 2 17412447405613932950" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54189, 10, -2 }, { 646, 10, -2 }, { 385, 10, -2 }, { 261, 10, -2 }, { 66, 10, -2 }, { 48, 10, -2 }, { -21, 10, -2 }, { -232, 10, -2 }, { -142, 10, -2 }, { -225, 10, -2 }, { 276, 10, -2 }, { 224, 10, -2 }, { 116, 10, -2 }, { 58, 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 { 1126407, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3118, 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 "2010.05.05" }, value ivec { 1, 3, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 0.24", "12 0.08", "13 0.08", "17 -0.14", "18 -0.14", "19 -0.15", "2 -0.17", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.42", "24 -0.15", "25 0.14", "26 -0.15", "27 0.28", "3 -0.5", "4 -0.56", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.14", "52 0.15", "56 0.15", "6 0.19", "7 -0.14", "8 0.06" } }, { 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 { 7, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "4 5 9 10 11 hydrophobe", "4 6 14 15 16 hydrophobe", "6 7 13 19 21 24 26 rings", "6 8 12 17 18 20 22 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }