PC-Compounds ::= { { id { id cid 66584733 }, 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 }, element { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 10, 10, 10, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 7, 9, 14, 21, 18, 22, 15, 29, 11, 8, 9, 8, 12, 13, 11, 11, 15, 16, 14, 23, 17, 24, 17, 19, 18, 25, 26, 20, 20, 27, 28, 30, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, 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, 29, 30, 31, 32, 33, 34, 35 }, conformers { { x { { 15202, 10, -4 }, { 59485, 10, -4 }, { -40361, 10, -4 }, { -30492, 10, -4 }, { -13628, 10, -4 }, { 4176, 10, -4 }, { 2563, 10, -3 }, { 17885, 10, -4 }, { 1658, 10, -4 }, { -2395, 10, -3 }, { -11543, 10, -4 }, { 39653, 10, -4 }, { 24432, 10, -4 }, { 45883, 10, -4 }, { -32804, 10, -4 }, { -26491, 10, -4 }, { 3839, 10, -3 }, { -37884, 10, -4 }, { -44199, 10, -4 }, { -46739, 10, -4 }, { 66594, 10, -4 }, { -30897, 10, -4 }, { 44983, 10, -4 }, { 18675, 10, -4 }, { -19334, 10, -4 }, { 43351, 10, -4 }, { -51182, 10, -4 }, { -55628, 10, -4 }, { -3768, 10, -3 }, { 77263, 10, -4 }, { 6428, 10, -3 }, { 65024, 10, -4 }, { -21047, 10, -4 }, { -30441, 10, -4 }, { -34428, 10, -4 } }, y { { 17506, 10, -4 }, { -6584, 10, -4 }, { -25742, 10, -4 }, { 26025, 10, -4 }, { 24266, 10, -4 }, { -1937, 10, -4 }, { 5686, 10, -4 }, { -3973, 10, -4 }, { 8995, 10, -4 }, { 6773, 10, -4 }, { 13766, 10, -4 }, { 5008, 10, -4 }, { -14682, 10, -4 }, { -5692, 10, -4 }, { 13235, 10, -4 }, { -6323, 10, -4 }, { -1542, 10, -3 }, { -12958, 10, -4 }, { 6601, 10, -4 }, { -6495, 10, -4 }, { 37, 10, -2 }, { -31754, 10, -4 }, { 12856, 10, -4 }, { -22335, 10, -4 }, { -10858, 10, -4 }, { -23698, 10, -4 }, { 11511, 10, -4 }, { -11615, 10, -4 }, { 28809, 10, -4 }, { 1416, 10, -4 }, { 3758, 10, -4 }, { 13489, 10, -4 }, { -32705, 10, -4 }, { -26496, 10, -4 }, { -41906, 10, -4 } }, z { { 1008, 10, -3 }, { -3044, 10, -4 }, { 4858, 10, -4 }, { -11344, 10, -4 }, { 1298, 10, -3 }, { -2787, 10, -4 }, { 3089, 10, -4 }, { -3409, 10, -4 }, { 4028, 10, -4 }, { 1382, 10, -4 }, { 6419, 10, -4 }, { 3338, 10, -4 }, { -9874, 10, -4 }, { -3139, 10, -4 }, { -7244, 10, -4 }, { 5455, 10, -4 }, { -9664, 10, -4 }, { 901, 10, -4 }, { -11798, 10, -4 }, { -7725, 10, -4 }, { 3815, 10, -4 }, { 13686, 10, -4 }, { 857, 10, -3 }, { -15001, 10, -4 }, { 12234, 10, -4 }, { -14667, 10, -4 }, { -18523, 10, -4 }, { -11307, 10, -4 }, { -17274, 10, -4 }, { 2884, 10, -4 }, { 14521, 10, -4 }, { -843, 10, -4 }, { 899, 10, -3 }, { 23284, 10, -4 }, { 15775, 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 "03F8009D00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 766711, 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 { 40669, 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 17988635277253977594", "107951 10 18263640668097720103", "10803635 8 18040428872087120943", "11089746 13 16153426160611468868", "11135609 12 18263094347661524523", "11315181 36 17917709102066378560", "11796584 16 18187079521324160090", "121448 382 17967821534819468602", "12236239 1 16008745792797780460", "12670546 177 18260552233739145788", "12788726 201 17915174620796575793", "13402501 40 18341615944890200127", "13544653 18 18131636681288381645", "13631057 29 18335984263101040266", "14251751 18 18261959642971803078", "14251764 30 16953119770955189731", "14386348 63 18343302578383341263", "14849402 71 13973100143503698354", "15163728 17 16808674467492246349", "15463212 79 17603861148938618243", "15788980 27 17603590707764454820", "15880784 105 16415185823814088231", "15961568 22 17677048079074550100", "17870717 6 18408045091602328271", "18927931 339 17846224336422347236", "19489759 90 18040432179201226876", "200 152 17560795511497856417", "20511986 3 17386549311396461858", "20693207 138 18411418431894367805", "21033650 10 17243028851937530156", "21267235 1 18131635594703743508", "21682296 61 17417260806165355894", "221490 88 18340770450254300472", "22393880 68 18187918486822746752", "23402539 116 16081088169206093708", "23557571 272 18410291389231000693", "23559900 14 18410565219123732928", "26918003 58 18413106164741010822", "314194 84 17561360678171172606", "329604 57 18411425050570560212", "4073 2 18412268307369840562", "474229 33 18202282516009277398", "4921388 177 18040439901842588515", "5104073 3 17845093970424912770", "5283173 99 18335696092433877820", "6669772 16 17626105618148103312", "9709674 26 18339356470043179805", "9862886 166 18334857246776779842" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42814, 10, -2 }, { 1259, 10, -2 }, { 259, 10, -2 }, { 115, 10, -2 }, { 1242, 10, -2 }, { 72, 10, -2 }, { -3, 10, -2 }, { 361, 10, -2 }, { 18, 10, -1 }, { -304, 10, -2 }, { -71, 10, -2 }, { -66, 10, -2 }, { 3, 10, -2 }, { 206, 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 { 927518, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2375, 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 { 2, 40, 70, 9, 87, 27, 62, 37, 76, 96, 15, 100, 26, 95, 89, 4, 74, 30, 12, 52, 18, 72, 85, 92, 58, 47, 17, 36, 16, 83, 86, 11, 25, 97, 42, 51, 94, 1, 80, 98, 31, 35, 14, 24, 88, 34, 45, 63, 73, 41, 44, 23, 59, 13, 91, 5, 28, 60, 68, 21, 55, 75, 93, 77, 38, 61, 6, 67, 71, 39, 65, 33, 90, 69, 22, 82, 81, 10, 99, 57, 43, 7, 78, 46, 3, 32, 8, 48, 84, 64, 19, 56, 66, 20, 29, 79, 50, 49, 53, 54 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.08", "10 0.09", "11 0.57", "12 -0.15", "13 -0.15", "14 0.08", "15 0.08", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.28", "22 0.28", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 -0.36", "4 -0.53", "5 -0.57", "6 -0.57", "7 0.04", "8 0.23", "9 0.29" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "5 1 6 7 8 9 rings", "6 10 15 16 18 19 20 rings", "6 7 8 12 13 14 17 rings" } } }, count { heavy-atom 22, 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 4 } } }