PC-Compounds ::= { { id { id cid 64850416 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 10, 16, 21, 5, 8, 10, 7, 9, 28, 6, 22, 23, 7, 24, 25, 26, 27, 9, 11, 12, 13, 14, 29, 15, 30, 16, 17, 15, 31, 32, 18, 19, 33, 20, 34, 20, 35, 36, 37, 38, 39 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, 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, 36, 37, 38, 39 }, conformers { { x { { 2105, 10, -4 }, { 20224, 10, -4 }, { -5521, 10, -4 }, { -24579, 10, -4 }, { -2253, 10, -4 }, { -872, 10, -4 }, { -11468, 10, -4 }, { -19556, 10, -4 }, { -28497, 10, -4 }, { 4138, 10, -4 }, { -24683, 10, -4 }, { -42262, 10, -4 }, { 1826, 10, -3 }, { -38328, 10, -4 }, { -47139, 10, -4 }, { 25785, 10, -4 }, { 24144, 10, -4 }, { 39194, 10, -4 }, { 37555, 10, -4 }, { 4508, 10, -3 }, { 28672, 10, -4 }, { 6982, 10, -4 }, { -10054, 10, -4 }, { -146, 10, -3 }, { 9015, 10, -4 }, { -11735, 10, -4 }, { -8846, 10, -4 }, { -31762, 10, -4 }, { -18321, 10, -4 }, { -49345, 10, -4 }, { -42062, 10, -4 }, { -5778, 10, -3 }, { 18379, 10, -4 }, { 45662, 10, -4 }, { 42136, 10, -4 }, { 55521, 10, -4 }, { 22617, 10, -4 }, { 36965, 10, -4 }, { 32082, 10, -4 } }, y { { -16858, 10, -4 }, { 10985, 10, -4 }, { -306, 10, -3 }, { 19825, 10, -4 }, { 5298, 10, -4 }, { 20065, 10, -4 }, { 24932, 10, -4 }, { -3995, 10, -4 }, { 6822, 10, -4 }, { -9761, 10, -4 }, { -16313, 10, -4 }, { 4657, 10, -4 }, { -7918, 10, -4 }, { -18093, 10, -4 }, { -7634, 10, -4 }, { 2377, 10, -4 }, { -1664, 10, -3 }, { 3949, 10, -4 }, { -15069, 10, -4 }, { -4773, 10, -4 }, { 21202, 10, -4 }, { 1859, 10, -4 }, { 3836, 10, -4 }, { 25854, 10, -4 }, { 22126, 10, -4 }, { 35888, 10, -4 }, { 22209, 10, -4 }, { 26487, 10, -4 }, { -25038, 10, -4 }, { 12798, 10, -4 }, { -2773, 10, -3 }, { -8981, 10, -4 }, { -24699, 10, -4 }, { 11697, 10, -4 }, { -21859, 10, -4 }, { -3559, 10, -4 }, { 27112, 10, -4 }, { 17007, 10, -4 }, { 28053, 10, -4 } }, z { { -13466, 10, -4 }, { -14701, 10, -4 }, { 4086, 10, -4 }, { 5927, 10, -4 }, { 15793, 10, -4 }, { 12296, 10, -4 }, { 2533, 10, -4 }, { 75, 10, -3 }, { 28, 10, -2 }, { -3626, 10, -4 }, { -3799, 10, -4 }, { 597, 10, -4 }, { -64, 10, -4 }, { -6079, 10, -4 }, { -3795, 10, -4 }, { -5717, 10, -4 }, { 9093, 10, -4 }, { -2212, 10, -4 }, { 12598, 10, -4 }, { 6945, 10, -4 }, { -19959, 10, -4 }, { 20534, 10, -4 }, { 23384, 10, -4 }, { 21597, 10, -4 }, { 8069, 10, -4 }, { 2779, 10, -4 }, { -7769, 10, -4 }, { 8541, 10, -4 }, { -5002, 10, -4 }, { 2059, 10, -4 }, { -9418, 10, -4 }, { -5484, 10, -4 }, { 13562, 10, -4 }, { -6179, 10, -4 }, { 19729, 10, -4 }, { 9683, 10, -4 }, { -2691, 10, -3 }, { -25756, 10, -4 }, { -12122, 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 "03DD89F000000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 977748, 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 { 35529, 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 { "10062212 137 18410855469161214555", "10759866 29 18262244416504191062", "10906281 52 18272945907933616419", "11132069 177 18131634456827677195", "11578080 2 18118652557304059596", "12107183 9 17545030512168751058", "12236239 1 18408601457603149090", "12403814 3 18261959548952072985", "12553582 1 18202012040359129801", "12788726 201 18271824414252315305", "13009979 54 18266460910827363242", "13134695 92 17095241402435696118", "13140716 1 18130503154221131323", "13224815 77 18273501156245843499", "13583140 156 16915066566791872962", "14251739 40 18040433261533108874", "14790565 3 17769101138288199185", "15375462 478 18411411787521795574", "15848702 105 18264496263583758220", "1601671 61 17918003767325212723", "16945 1 17988933236547278777", "17349148 13 18334575715954918898", "17492 54 18194695983987001077", "17492 89 18337391522121138595", "1813 80 17897166828332007318", "18186145 218 15719391745969515145", "192875 21 18113338600547902832", "200 152 18260544528356650947", "20691752 17 18194379290446936779", "20715895 44 17975125445167509701", "21267235 1 18411987952826115363", "23402539 116 18341320124759221999", "23419403 2 18048557595911267244", "23557571 272 17774728567035290184", "23559900 14 17915744163334865926", "2748010 2 17985533697155329961", "312423 11 18262534627217710002", "474 4 17677337246141644308", "537710 114 18341617035674262501", "633830 44 13623525783869756447", "67856867 119 18261951959438879836", "7097593 13 17975406919632381066", "7164475 11 18337952277403345308", "7471813 234 18339347669481078350", "7495541 125 18265616666386428611", "9981440 41 17393330227423391520" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41047, 10, -2 }, { 842, 10, -2 }, { 237, 10, -2 }, { 137, 10, -2 }, { 132, 10, -2 }, { 91, 10, -2 }, { 21, 10, -2 }, { -214, 10, -2 }, { 43, 10, -2 }, { 18, 10, -2 }, { 13, 10, -2 }, { -101, 10, -2 }, { 44, 10, -2 }, { -19, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 887439, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2227, 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 { 6, 40, 17, 10, 26, 36, 22, 25, 41, 47, 44, 33, 13, 37, 9, 27, 14, 15, 18, 45, 30, 39, 42, 3, 34, 24, 28, 12, 11, 29, 21, 31, 32, 19, 16, 4, 43, 1, 23, 20, 38, 5, 35, 8, 48, 46, 7, 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 { "29", "1 -0.57", "10 0.54", "11 -0.15", "12 -0.15", "13 0.09", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.28", "28 0.4", "29 0.15", "3 -0.48", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.87", "5 0.3", "7 0.37", "8 0.12", "9 0.1" } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "1 4 donor", "6 13 16 17 18 19 20 rings", "6 8 9 11 12 14 15 rings", "7 3 4 5 6 7 8 9 rings" } } }, count { heavy-atom 21, 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 } } }