PC-Compounds ::= { { id { id cid 70027035 }, 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 }, element { n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 5, 14, 22, 6, 11, 8, 13, 7, 14, 7, 9, 8, 9, 10, 10, 20, 21, 12, 13, 15, 16, 23, 24, 17, 25, 18, 26, 19, 27, 19, 28, 29 }, order { single, single, single, double, single, double, single, single, double, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -42513, 10, -4 }, { 5052, 10, -4 }, { -2948, 10, -4 }, { -49014, 10, -4 }, { -30973, 10, -4 }, { -7997, 10, -4 }, { -3528, 10, -3 }, { -12059, 10, -4 }, { -17497, 10, -4 }, { -25652, 10, -4 }, { 14001, 10, -4 }, { 27874, 10, -4 }, { 10055, 10, -4 }, { -53032, 10, -4 }, { 36253, 10, -4 }, { 3293, 10, -3 }, { 49689, 10, -4 }, { 46365, 10, -4 }, { 54745, 10, -4 }, { -14502, 10, -4 }, { -28831, 10, -4 }, { -43142, 10, -4 }, { 17039, 10, -4 }, { -63294, 10, -4 }, { 32501, 10, -4 }, { 26561, 10, -4 }, { 56212, 10, -4 }, { 50306, 10, -4 }, { 65206, 10, -4 } }, y { { -1648, 10, -3 }, { -5758, 10, -4 }, { 20509, 10, -4 }, { 4529, 10, -4 }, { -9182, 10, -4 }, { -2597, 10, -4 }, { 3847, 10, -4 }, { 10752, 10, -4 }, { -12685, 10, -4 }, { 13932, 10, -4 }, { 4161, 10, -4 }, { 327, 10, -4 }, { 17114, 10, -4 }, { -7838, 10, -4 }, { 5815, 10, -4 }, { -8871, 10, -4 }, { 2104, 10, -4 }, { -12583, 10, -4 }, { -7094, 10, -4 }, { -23005, 10, -4 }, { 24209, 10, -4 }, { -26455, 10, -4 }, { 25296, 10, -4 }, { -11177, 10, -4 }, { 12964, 10, -4 }, { -13233, 10, -4 }, { 6367, 10, -4 }, { -1974, 10, -3 }, { -9985, 10, -4 } }, z { { -2677, 10, -4 }, { -876, 10, -4 }, { 3145, 10, -4 }, { 541, 10, -4 }, { -1512, 10, -4 }, { -425, 10, -4 }, { 484, 10, -4 }, { 162, 10, -3 }, { -2009, 10, -4 }, { 207, 10, -3 }, { 675, 10, -4 }, { 138, 10, -4 }, { 2658, 10, -4 }, { -1388, 10, -4 }, { -9569, 10, -4 }, { 9323, 10, -4 }, { -10092, 10, -4 }, { 8802, 10, -4 }, { -907, 10, -4 }, { -3592, 10, -4 }, { 3643, 10, -4 }, { -422, 10, -3 }, { 3983, 10, -4 }, { -1945, 10, -4 }, { -16856, 10, -4 }, { 16984, 10, -4 }, { -17658, 10, -4 }, { 15957, 10, -4 }, { -1314, 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 "042C871B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 544051, 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 { 40744, 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 { "10968037 39 18409169930673250188", "11045515 52 17749388161173585789", "11046707 91 18413107255794761281", "11315181 36 18273218594969513232", "12107183 9 17540808396081210136", "12236239 1 18187085040245735198", "12553582 1 18341319059259198878", "12596602 18 13398626160490728399", "13167823 11 18261110755639137906", "13288520 33 18341896281325446381", "13533116 47 18186798046637372530", "13675066 3 16271928207389314081", "13690532 89 18410011039624989385", "13760787 5 18113343006888812969", "13862211 1 18342452656011336007", "14115302 16 17967821582290909710", "14251752 14 17967806107792813293", "14386348 63 17489312975210792886", "14576447 43 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18341606070401463440", "239999 70 18202285823350087244", "29717793 49 18335704910460269974", "3004659 81 18259985955650072486", "335352 9 18412543207147467933", "3411729 13 17843671395641939392", "34797466 226 17560812073846857020", "351380 3 18411135844204642055", "4214541 1 18409729530193796221", "4463277 17 18411983567664343664", "465052 167 18341900730911974471", "474 4 17459763708127059396", "4921388 177 15719684254843921043", "5104073 3 18200597016101867435", "5374978 207 18341888602572845800", "542803 24 17385444314805064406", "559249 180 18190172404166351570", "573450 72 18337104571155213624", "67856867 119 18261954167469022364", "7164475 11 18115867404620176724", "8863177 126 17972891525371152387", "9709674 26 18123184877587935851" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37109, 10, -2 }, { 1195, 10, -2 }, { 162, 10, -2 }, { 82, 10, -2 }, { 167, 10, -2 }, { 32, 10, -2 }, { -2, 10, -2 }, { -413, 10, -2 }, { -102, 10, -2 }, { -57, 10, -2 }, { 17, 10, -2 }, { 78, 10, -2 }, { -4, 10, -2 }, { -82, 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 { 852664, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1915, 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 { 1, 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 { "28", "1 0.03", "10 -0.15", "11 0.31", "13 0.16", "14 0.04", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.62", "20 0.15", "21 0.15", "22 0.27", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "4 -0.57", "5 -0.15", "6 0.31", "7 0.23", "8 0.31", "9 -0.15" } }, { 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 { 1, 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 1 donor", "1 2 acceptor", "1 3 acceptor", "3 1 4 14 cation", "5 1 4 5 7 14 rings", "6 12 15 16 17 18 19 rings", "6 2 3 6 8 11 13 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 19, 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 6 } } }