PC-Compounds ::= { { id { id cid 60193894 }, 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 }, element { o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 14, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 27, 27, 27 }, aid2 { 16, 21, 51, 26, 27, 8, 9, 20, 10, 12, 16, 13, 19, 23, 8, 9, 10, 11, 28, 29, 30, 31, 32, 33, 13, 15, 13, 21, 34, 16, 17, 18, 35, 19, 22, 18, 36, 37, 38, 39, 24, 40, 41, 42, 43, 44, 25, 45, 46, 47, 48, 26, 49, 26, 50, 52, 53, 54 }, order { double, 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, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 5, top 21, bottom 13, below 34, parity counterclockwise, 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 }, conformers { { x { { -43979, 10, -4 }, { -2805, 10, -3 }, { 57519, 10, -4 }, { 307, 10, -4 }, { -23645, 10, -4 }, { 1009, 10, -3 }, { -6387, 10, -4 }, { -1132, 10, -4 }, { -8967, 10, -4 }, { -19024, 10, -4 }, { 3969, 10, -4 }, { -14687, 10, -4 }, { -64, 10, -3 }, { -4061, 10, -3 }, { 17964, 10, -4 }, { -36287, 10, -4 }, { -506, 10, -2 }, { -36268, 10, -4 }, { 21551, 10, -4 }, { -33, 10, -2 }, { -16392, 10, -4 }, { 28145, 10, -4 }, { 9612, 10, -4 }, { 34717, 10, -4 }, { 41348, 10, -4 }, { 4457, 10, -3 }, { 60176, 10, -4 }, { 8166, 10, -4 }, { -8443, 10, -4 }, { -19369, 10, -4 }, { -5858, 10, -4 }, { -26868, 10, -4 }, { -16904, 10, -4 }, { -17357, 10, -4 }, { -41856, 10, -4 }, { -57875, 10, -4 }, { -5425, 10, -3 }, { -30293, 10, -4 }, { -33897, 10, -4 }, { -2462, 10, -4 }, { -13515, 10, -4 }, { 3435, 10, -4 }, { -8043, 10, -4 }, { -17427, 10, -4 }, { 25998, 10, -4 }, { 16018, 10, -4 }, { -537, 10, -4 }, { 13191, 10, -4 }, { 36688, 10, -4 }, { 49125, 10, -4 }, { -29011, 10, -4 }, { 70933, 10, -4 }, { 57889, 10, -4 }, { 55102, 10, -4 } }, y { { -8983, 10, -4 }, { 28854, 10, -4 }, { 6591, 10, -4 }, { -35069, 10, -4 }, { 899, 10, -4 }, { 16222, 10, -4 }, { -16347, 10, -4 }, { -29496, 10, -4 }, { -24925, 10, -4 }, { -11025, 10, -4 }, { -4881, 10, -4 }, { 12812, 10, -4 }, { 8077, 10, -4 }, { 12742, 10, -4 }, { -4826, 10, -4 }, { 587, 10, -4 }, { 1128, 10, -3 }, { 14398, 10, -4 }, { 8649, 10, -4 }, { -48336, 10, -4 }, { 20946, 10, -4 }, { -14536, 10, -4 }, { 30627, 10, -4 }, { 12784, 10, -4 }, { -10523, 10, -4 }, { 2941, 10, -4 }, { 20539, 10, -4 }, { -28867, 10, -4 }, { -34852, 10, -4 }, { -28273, 10, -4 }, { -20519, 10, -4 }, { -1866, 10, -3 }, { -8074, 10, -4 }, { 19003, 10, -4 }, { 21703, 10, -4 }, { 19202, 10, -4 }, { 1441, 10, -4 }, { 6585, 10, -4 }, { 24401, 10, -4 }, { -49734, 10, -4 }, { -50932, 10, -4 }, { -55564, 10, -4 }, { 27764, 10, -4 }, { 14575, 10, -4 }, { -25122, 10, -4 }, { 33573, 10, -4 }, { 33972, 10, -4 }, { 35094, 10, -4 }, { 23385, 10, -4 }, { -18087, 10, -4 }, { 33905, 10, -4 }, { 21621, 10, -4 }, { 25974, 10, -4 }, { 2481, 10, -3 } }, z { { -418, 10, -4 }, { 1682, 10, -3 }, { -5576, 10, -4 }, { -1607, 10, -4 }, { 5328, 10, -4 }, { 1186, 10, -4 }, { 5768, 10, -4 }, { 11959, 10, -4 }, { -6899, 10, -4 }, { 12727, 10, -4 }, { 3637, 10, -4 }, { 5248, 10, -4 }, { 348, 10, -3 }, { -8309, 10, -4 }, { 1401, 10, -4 }, { -753, 10, -4 }, { -19409, 10, -4 }, { -22577, 10, -4 }, { -75, 10, -4 }, { -5363, 10, -4 }, { 18074, 10, -4 }, { 364, 10, -4 }, { -26, 10, -3 }, { -2453, 10, -4 }, { -2013, 10, -4 }, { -3386, 10, -4 }, { -6895, 10, -4 }, { 17691, 10, -4 }, { 18159, 10, -4 }, { -8004, 10, -4 }, { -16435, 10, -4 }, { 13073, 10, -4 }, { 23066, 10, -4 }, { -336, 10, -3 }, { -2341, 10, -4 }, { -20728, 10, -4 }, { -2208, 10, -3 }, { -27117, 10, -4 }, { -25986, 10, -4 }, { -16193, 10, -4 }, { -2364, 10, -4 }, { -643, 10, -4 }, { 19891, 10, -4 }, { 26918, 10, -4 }, { 1388, 10, -4 }, { -8615, 10, -4 }, { -2449, 10, -4 }, { 9049, 10, -4 }, { -3406, 10, -4 }, { -2758, 10, -4 }, { 25073, 10, -4 }, { -8635, 10, -4 }, { 2336, 10, -4 }, { -15613, 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 "03967C6600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 896682, 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 { 5093, 10, -2 } }, { 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 17632581578394239752", "10411042 1 17549269585151165898", "10693767 8 18058150744600994951", "107951 10 17603587434720340267", "10906281 52 18128278798927044960", "1100329 8 18196943385648316296", "11135609 187 18410570665374561049", "11445158 3 17898887709742184769", "12035759 4 18127959828985904783", "12293681 160 18201714050785241385", "12730499 353 18187640246900694557", "12788726 201 18059859454347180968", "12969540 114 18336253587725507902", "13140716 1 17836101326386796994", "13257819 101 16878488048007159559", "133893 2 17902796262781964507", "13583140 156 17313112981338185008", "13690498 29 17833856115427867182", "13911987 19 18411135844447112165", "14790565 3 18339936904656164672", "16945 1 18197234726375960872", "19591789 44 18339648819798378482", "200 152 18060698381672019145", "20197701 30 18260823787156818494", "20511986 3 18041829710616005880", "20775438 99 16906612718085510527", "21033648 144 18114749234968534652", "21033648 29 18336254738650831000", "21859007 373 17677875852695244388", "22182313 1 18265637462185591410", "22393880 68 18339061745224230303", "23114952 82 17901372412804595511", "23402539 116 18131635564649950544", "23559900 14 18128816533481250640", "23566358 27 17766288574220796555", "238 59 18047152407624484407", "25147074 1 17698719212823306425", "266924 1 17842551852133382033", "266924 87 18194962946174240212", "283562 15 18272378555285419321", "2838139 119 17241590767774092621", "3380486 145 17691138444852681355", "34934 24 18334856160619338018", "350125 39 18263931093422395243", "3759504 43 17894350011873046770", "394222 165 17823682097379495107", "4015057 19 17703508921523403592", "44802255 64 17821732749737787438", "484989 97 18049158067142396735", "53917941 68 18263632026190945030", "633830 44 18127988403044388542" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5231, 10, -1 }, { 958, 10, -2 }, { 421, 10, -2 }, { 141, 10, -2 }, { 694, 10, -2 }, { 454, 10, -2 }, { 13, 10, -2 }, { -664, 10, -2 }, { 47, 10, -1 }, { -48, 10, -2 }, { -2, 10, -2 }, { -191, 10, -2 }, { -7, 10, -1 }, { -3, 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 { 1138888, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2887, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 4, 6, 2, 8, 3, 5, 9, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.57", "10 0.3", "11 -0.16", "12 0.48", "13 -0.33", "14 -0.1", "16 0.63", "17 -0.2", "18 -0.2", "19 -0.15", "2 -0.68", "20 0.27", "21 0.28", "22 -0.15", "23 0.26", "24 -0.15", "25 -0.15", "26 0.08", "27 0.28", "3 -0.36", "35 0.1", "36 0.1", "37 0.1", "38 0.1", "39 0.1", "4 -0.69", "45 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.4", "6 0.05", "7 0.16", "8 0.21", "9 0.21" } }, { 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 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 6 cation", "4 4 7 8 9 rings", "5 6 11 13 15 19 rings", "6 15 19 22 24 25 26 rings", "6 5 7 10 11 12 13 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 } } }