PC-Compounds ::= { { id { id cid 46232107 }, 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 }, element { f, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 18, 6, 9, 8, 5, 6, 8, 7, 12, 10, 11, 14, 13, 13, 15, 11, 23, 24, 16, 25, 26, 17, 27, 18, 19, 17, 28, 29, 20, 21, 30, 22, 31, 22, 32, 33 }, order { single, single, single, double, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -29447, 10, -4 }, { -815, 10, -3 }, { 10744, 10, -4 }, { 13188, 10, -4 }, { 27503, 10, -4 }, { 5572, 10, -4 }, { 33525, 10, -4 }, { 5566, 10, -4 }, { -15059, 10, -4 }, { 11736, 10, -4 }, { 2559, 10, -3 }, { 36417, 10, -4 }, { -9172, 10, -4 }, { 47505, 10, -4 }, { -29742, 10, -4 }, { 50312, 10, -4 }, { 55859, 10, -4 }, { -3632, 10, -3 }, { -37036, 10, -4 }, { -50193, 10, -4 }, { -5091, 10, -3 }, { -57489, 10, -4 }, { 5799, 10, -4 }, { 3015, 10, -3 }, { 32835, 10, -4 }, { -14792, 10, -4 }, { 52063, 10, -4 }, { 56743, 10, -4 }, { 66638, 10, -4 }, { -3209, 10, -3 }, { -55313, 10, -4 }, { -5659, 10, -3 }, { -6829, 10, -3 } }, y { { 13814, 10, -4 }, { 8506, 10, -4 }, { -26699, 10, -4 }, { -3275, 10, -4 }, { -2545, 10, -4 }, { 8259, 10, -4 }, { 10146, 10, -4 }, { -15875, 10, -4 }, { -3274, 10, -4 }, { 20535, 10, -4 }, { 21449, 10, -4 }, { -13384, 10, -4 }, { -15038, 10, -4 }, { 11587, 10, -4 }, { -1837, 10, -4 }, { -11791, 10, -4 }, { 699, 10, -4 }, { 6752, 10, -4 }, { -9109, 10, -4 }, { 8071, 10, -4 }, { -7791, 10, -4 }, { 799, 10, -4 }, { 29456, 10, -4 }, { 31178, 10, -4 }, { -23458, 10, -4 }, { -24167, 10, -4 }, { 21321, 10, -4 }, { -20372, 10, -4 }, { 1984, 10, -4 }, { -15819, 10, -4 }, { 1476, 10, -3 }, { -13443, 10, -4 }, { 1829, 10, -4 } }, z { { -16579, 10, -4 }, { 2674, 10, -4 }, { -4694, 10, -4 }, { -34, 10, -4 }, { -17, 10, -3 }, { 233, 10, -3 }, { 2107, 10, -4 }, { -2341, 10, -4 }, { 719, 10, -4 }, { 4529, 10, -4 }, { 4408, 10, -4 }, { -2374, 10, -4 }, { -174, 10, -3 }, { 2098, 10, -4 }, { 1319, 10, -4 }, { -2348, 10, -4 }, { -116, 10, -4 }, { -7484, 10, -4 }, { 10724, 10, -4 }, { -6881, 10, -4 }, { 11328, 10, -4 }, { 2525, 10, -4 }, { 6349, 10, -4 }, { 6156, 10, -4 }, { -4175, 10, -4 }, { -3391, 10, -4 }, { 384, 10, -3 }, { -4079, 10, -4 }, { -88, 10, -4 }, { 17706, 10, -4 }, { -13735, 10, -4 }, { 18659, 10, -4 }, { 2997, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.01" }, value sval "02C1722B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 731059, 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 { 30498, 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 { "10 15 18261384612008815984", "10411042 1 17909272373749452414", "11045977 3 18261116304758126603", "11471102 20 18342175565847691520", "11578080 2 13986387749587518420", "12011746 2 18341900684357865476", "12236239 1 17132115740823094049", "12403259 415 18335414677512771845", "12592029 89 18334855000524780194", "12838862 33 18270101492975258424", "13140716 1 18198905992497897970", "13402501 40 18334295362075227717", "13533116 47 17131838634292704406", "13583140 156 17024283366779690607", "13675066 3 18334575788916329480", "13862211 1 18342735191881904886", "14341114 176 18334301980524924473", "14790565 3 18342184349267458240", "15081414 286 18271813432273958352", "15099037 51 18413387648603139734", "15196674 1 18341049721912781666", "15788980 27 18409165523746751519", "15961568 22 17023190495377778900", "17349148 13 17704356571498668570", "17844677 252 17894918433614939557", "19489759 90 17095523989655987819", "200 152 17989203737898398225", "20028762 73 17988921210201916535", "20645477 70 18342740685166091190", "21033648 144 17916290800765178484", "21033648 29 18336531785674456473", "21033650 10 16372424549694741636", "21236236 1 18271810055881330097", "21267235 1 18341622482341698790", "21279426 13 18266459793750731372", "21641784 216 18264227854193825756", "21682296 61 18199759050433958502", "21709351 56 18411694426671871151", "22122407 14 17774739614519605153", "221357 26 18412537691850589373", "2297311 6 17603872200111172669", "23402539 116 16415481549476515001", "23536379 177 16805322171996858048", "23557571 272 17603868858515697629", "23559900 14 18113335323550990625", "23569943 247 17057827126066523470", "3004659 81 18259987046872400450", "335352 9 18341895217038642590", "34797466 226 16371020606516684678", "34934 24 18270673286192216248", "350125 39 18410579495769182392", "3545911 37 18412265060374493130", "4072396 5 18339067212649331498", "4340502 62 17167579393440164338", "465052 167 18334298665005558778", "495365 180 17274530040672604136", "5104073 3 18338514136303484800", "542803 24 16558753424828818913", "59755656 215 18261109647711583855", "602551 16 16805892899872549339", "6138700 20 18339081484973563146", "7495541 125 18113341933173336784", "9996256 80 18342174527009477175", "9999458 23 18186521042415278246" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43374, 10, -2 }, { 1253, 10, -2 }, { 2, 10, 0 }, { 9, 10, -1 }, { 43, 10, -1 }, { 13, 10, -2 }, { -6, 10, -2 }, { -41, 10, -2 }, { 5, 10, -1 }, { -141, 10, -2 }, { -8, 10, -2 }, { 94, 10, -2 }, { -1, 10, -1 }, { 118, 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 { 985094, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2253, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.01" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 2, 5, 3, 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 { "31", "1 -0.19", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.14", "14 -0.15", "15 0.03", "16 -0.15", "17 -0.15", "18 0.19", "19 -0.15", "2 -0.16", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 0.09", "6 0.08", "8 0.47", "9 0.05" } }, { 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 { "6", "1 2 acceptor", "1 3 acceptor", "6 15 18 19 20 21 22 rings", "6 2 4 6 8 9 13 rings", "6 4 5 6 7 10 11 rings", "6 5 7 12 14 16 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 1 } } }