PC-Compounds ::= { { id { id cid 57366952 }, 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, 60 }, element { p, f, o, o, o, o, o, 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, 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 }, charge { { aid 8, value -1 }, { aid 9, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 6, 8, 9, 10, 14, 15, 54, 19, 56, 25, 30, 32, 12, 15, 17, 22, 13, 16, 33, 14, 21, 34, 19, 20, 18, 25, 18, 35, 36, 19, 37, 38, 26, 39, 40, 24, 27, 28, 23, 41, 42, 43, 44, 45, 24, 46, 47, 29, 30, 48, 49, 50, 51, 52, 53, 31, 55, 32, 57, 58, 59, 32, 60 }, order { single, single, single, double, single, single, single, single, single, double, single, 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, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 15, bottom 17, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 16, bottom 13, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 12, top 14, bottom 21, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 13, bottom 19, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 11, bottom 18, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 15, top 16, bottom 26, below 39, parity any, type tetrahedral }, tetrahedral { center 19, above 4, top 14, bottom 17, below 40, parity any, type tetrahedral }, tetrahedral { center 20, above 14, top 24, bottom 27, below 28, 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, 60 }, conformers { { x { { -58863, 10, -4 }, { 20497, 10, -4 }, { -2211, 10, -3 }, { 9748, 10, -4 }, { -42105, 10, -4 }, { -52433, 10, -4 }, { 67885, 10, -4 }, { -73849, 10, -4 }, { -54926, 10, -4 }, { -52367, 10, -4 }, { -9248, 10, -4 }, { 2311, 10, -4 }, { 15896, 10, -4 }, { 19467, 10, -4 }, { -2115, 10, -3 }, { -2942, 10, -4 }, { -6049, 10, -4 }, { -18247, 10, -4 }, { 7622, 10, -4 }, { 33697, 10, -4 }, { 26824, 10, -4 }, { -11181, 10, -4 }, { 40493, 10, -4 }, { 43763, 10, -4 }, { -34638, 10, -4 }, { -2297, 10, -3 }, { 33789, 10, -4 }, { 38025, 10, -4 }, { 5469, 10, -3 }, { -3846, 10, -3 }, { 48878, 10, -4 }, { 57952, 10, -4 }, { 3417, 10, -4 }, { 1524, 10, -3 }, { -905, 10, -4 }, { 1839, 10, -4 }, { -6052, 10, -4 }, { -13703, 10, -4 }, { -22993, 10, -4 }, { 7084, 10, -4 }, { 24457, 10, -4 }, { 27219, 10, -4 }, { -13804, 10, -4 }, { -2235, 10, -4 }, { -19171, 10, -4 }, { 40676, 10, -4 }, { 47972, 10, -4 }, { -17669, 10, -4 }, { -21192, 10, -4 }, { -337, 10, -2 }, { 30299, 10, -4 }, { 43909, 10, -4 }, { 27417, 10, -4 }, { -14717, 10, -4 }, { 32145, 10, -4 }, { 2546, 10, -4 }, { 61454, 10, -4 }, { -35304, 10, -4 }, { -33708, 10, -4 }, { 5139, 10, -3 } }, y { { 21007, 10, -4 }, { 3261, 10, -4 }, { -9792, 10, -4 }, { 25028, 10, -4 }, { -18693, 10, -4 }, { 5802, 10, -4 }, { 15214, 10, -4 }, { 18511, 10, -4 }, { 27917, 10, -4 }, { 26924, 10, -4 }, { -7223, 10, -4 }, { -16002, 10, -4 }, { -12455, 10, -4 }, { 2511, 10, -4 }, { -13925, 10, -4 }, { -30279, 10, -4 }, { 726, 10, -3 }, { -29148, 10, -4 }, { 11932, 10, -4 }, { 6459, 10, -4 }, { -22044, 10, -4 }, { -8133, 10, -4 }, { -18438, 10, -4 }, { -4062, 10, -4 }, { -1023, 10, -3 }, { -37766, 10, -4 }, { 672, 10, -3 }, { 20416, 10, -4 }, { -1182, 10, -4 }, { 4387, 10, -4 }, { 2335, 10, -3 }, { 12674, 10, -4 }, { -14349, 10, -4 }, { -13731, 10, -4 }, { -34122, 10, -4 }, { -37091, 10, -4 }, { 8483, 10, -4 }, { 14172, 10, -4 }, { -33143, 10, -4 }, { 12901, 10, -4 }, { -32338, 10, -4 }, { -21896, 10, -4 }, { -18218, 10, -4 }, { -5247, 10, -4 }, { -1454, 10, -4 }, { -20061, 10, -4 }, { -25266, 10, -4 }, { -35372, 10, -4 }, { -48361, 10, -4 }, { -36457, 10, -4 }, { -2643, 10, -4 }, { 8496, 10, -4 }, { 14713, 10, -4 }, { -13582, 10, -4 }, { 28855, 10, -4 }, { 30712, 10, -4 }, { -8926, 10, -4 }, { 9429, 10, -4 }, { 9109, 10, -4 }, { 33594, 10, -4 } }, z { { 1609, 10, -4 }, { 11993, 10, -4 }, { 1691, 10, -3 }, { -351, 10, -4 }, { -6931, 10, -4 }, { 372, 10, -4 }, { 1527, 10, -3 }, { 3016, 10, -4 }, { -11413, 10, -4 }, { 14084, 10, -4 }, { -4092, 10, -4 }, { 118, 10, -3 }, { -5034, 10, -4 }, { -1761, 10, -4 }, { 3332, 10, -4 }, { -399, 10, -4 }, { -17, 10, -3 }, { 1857, 10, -4 }, { -5594, 10, -4 }, { -7501, 10, -4 }, { -39, 10, -4 }, { -19483, 10, -4 }, { -5703, 10, -4 }, { -2597, 10, -4 }, { -2038, 10, -4 }, { 13529, 10, -4 }, { -22969, 10, -4 }, { -3209, 10, -4 }, { 4655, 10, -4 }, { -1086, 10, -4 }, { 402, 10, -3 }, { 8544, 10, -4 }, { 12008, 10, -4 }, { -1589, 10, -3 }, { -10464, 10, -4 }, { 6722, 10, -4 }, { 10741, 10, -4 }, { -3846, 10, -4 }, { -7202, 10, -4 }, { -1648, 10, -3 }, { -2972, 10, -4 }, { 10932, 10, -4 }, { -22818, 10, -4 }, { -25059, 10, -4 }, { -22858, 10, -4 }, { -16539, 10, -4 }, { -1486, 10, -4 }, { 22801, 10, -4 }, { 11388, 10, -4 }, { 15256, 10, -4 }, { -27415, 10, -4 }, { -26838, 10, -4 }, { -2693, 10, -3 }, { 21928, 10, -4 }, { -6715, 10, -4 }, { -3575, 10, -4 }, { 8121, 10, -4 }, { -10249, 10, -4 }, { 7532, 10, -4 }, { 6516, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036B59A800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1102532, 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 { 71191, 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 { "10366900 7 12607407710697631790", "10675989 125 18196937656357083161", "10906281 52 18114190787021768620", "11578080 2 17416945382996731360", "12107183 9 18262227829715436866", "12236239 1 17704072936496734782", "12422481 6 17386009425427859509", "12633257 1 16805602615907182590", "12788726 201 17489594415485283496", "13140716 1 17977666747050645826", "13224815 77 18200037394838199262", "13583140 156 17915743282787364394", "13782708 43 12396298175039695049", "14466204 15 18410009944477342465", "14790565 3 18337677408371510325", "14950920 106 14923953357627722317", "14955137 171 12179849402775229983", "15021287 119 16732978747495336164", "15238133 3 18334583455533400876", "15788980 27 16516514651098989598", "15840311 113 18340492141312143469", "16112460 7 18270123400833770161", "20511986 3 18059563707368283578", "20715895 44 18411138013400282616", "21033648 29 18333741208315127163", "21279426 13 18341335496067275527", "21298829 104 18413951684893545872", "21304253 335 18409172107963226332", "21421861 104 17895461541462694258", "21859007 373 17751064826222024588", "23522609 53 17458921447897322700", "23559900 14 18411421705271636782", "23569914 152 17126228770868934884", "2838139 119 18270396088797659093", "335352 9 18337677416972098822", "34934 24 18413385458280861390", "350125 39 18336549309573001852", "3680242 22 18186794747859675194", "4073 2 18334297612791396738", "4093350 32 17346320358247134908", "4340502 62 18408887300028778549", "460360 51 18264225736510294666", "5104073 3 18260547822644345659", "6086070 43 16845280688129904552", "7226269 152 18272932717498687793", "9981440 41 18408889563851622971" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60817, 10, -2 }, { 1445, 10, -2 }, { 366, 10, -2 }, { 132, 10, -2 }, { 653, 10, -2 }, { 109, 10, -2 }, { -25, 10, -2 }, { -1278, 10, -2 }, { 319, 10, -2 }, { 346, 10, -2 }, { 78, 10, -2 }, { -45, 10, -2 }, { -1, 10, -1 }, { 71, 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 { 1299469, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3423, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 8, 14, 9, 3, 12, 5, 6, 10, 7, 4, 15, 13, 2 } } } } }, 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 1.37", "10 -1.03", "14 0.34", "15 0.34", "19 0.28", "2 -0.34", "20 0.28", "23 0.14", "24 -0.28", "25 0.45", "28 -0.29", "29 -0.14", "3 -0.68", "30 0.34", "31 -0.14", "32 0.54", "4 -0.68", "5 -0.57", "54 0.4", "55 0.15", "56 0.4", "57 0.15", "6 -0.55", "60 0.15", "7 -0.57", "8 -1.03", "9 -1.03" } }, { 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 { 54, 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 { "14", "1 10 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 8 9 10 anion", "5 11 12 15 16 18 rings", "6 11 12 13 14 17 19 rings", "6 13 14 20 21 23 24 rings", "6 20 24 28 29 31 32 rings" } } }, count { heavy-atom 32, atom-chiral 8, atom-chiral-def 6, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }