PC-Compounds ::= { { id { id cid 68941123 }, 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 }, element { s, o, o, o, n, n, n, n, 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, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 13, 20, 9, 12, 10, 29, 17, 35, 9, 14, 16, 15, 16, 14, 19, 31, 18, 19, 10, 21, 11, 22, 12, 23, 24, 13, 25, 26, 27, 15, 17, 28, 18, 30, 32, 33, 34, 36, 37, 38 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 5, bottom 10, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 9, bottom 11, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 13, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 4, top 15, bottom 18, below 30, parity clockwise, 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 }, conformers { { x { { 49021, 10, -4 }, { 21187, 10, -4 }, { 14814, 10, -4 }, { -39784, 10, -4 }, { -1793, 10, -4 }, { -11454, 10, -4 }, { -20572, 10, -4 }, { -44763, 10, -4 }, { 9272, 10, -4 }, { 13056, 10, -4 }, { 26268, 10, -4 }, { 32256, 10, -4 }, { 42311, 10, -4 }, { -15209, 10, -4 }, { -21018, 10, -4 }, { -24, 10, -4 }, { -35495, 10, -4 }, { -44165, 10, -4 }, { -34088, 10, -4 }, { 6018, 10, -3 }, { 5848, 10, -4 }, { 5562, 10, -4 }, { 32808, 10, -4 }, { 24388, 10, -4 }, { 36795, 10, -4 }, { 37486, 10, -4 }, { 50524, 10, -4 }, { 9721, 10, -4 }, { 623, 10, -3 }, { -37336, 10, -4 }, { -14442, 10, -4 }, { -54473, 10, -4 }, { -41077, 10, -4 }, { -35549, 10, -4 }, { -34617, 10, -4 }, { 65329, 10, -4 }, { 54556, 10, -4 }, { 67675, 10, -4 } }, y { { 11308, 10, -4 }, { -1266, 10, -4 }, { -31791, 10, -4 }, { 20389, 10, -4 }, { 595, 10, -4 }, { 18409, 10, -4 }, { -11271, 10, -4 }, { -8063, 10, -4 }, { -8758, 10, -4 }, { -18885, 10, -4 }, { -13766, 10, -4 }, { -6988, 10, -4 }, { 3838, 10, -4 }, { -855, 10, -4 }, { 10218, 10, -4 }, { 12336, 10, -4 }, { 13414, 10, -4 }, { 913, 10, -4 }, { -13041, 10, -4 }, { 23266, 10, -4 }, { -13422, 10, -4 }, { -19903, 10, -4 }, { -21593, 10, -4 }, { -6392, 10, -4 }, { -14578, 10, -4 }, { 1179, 10, -3 }, { -355, 10, -4 }, { 15956, 10, -4 }, { -34496, 10, -4 }, { 20038, 10, -4 }, { -18089, 10, -4 }, { 4185, 10, -4 }, { -4779, 10, -4 }, { -20376, 10, -4 }, { 28609, 10, -4 }, { 2893, 10, -3 }, { 30268, 10, -4 }, { 18126, 10, -4 } }, z { { 11507, 10, -4 }, { 6934, 10, -4 }, { -1251, 10, -4 }, { 6969, 10, -4 }, { -562, 10, -4 }, { -9786, 10, -4 }, { 8025, 10, -4 }, { 5088, 10, -4 }, { 3763, 10, -4 }, { -7067, 10, -4 }, { -12384, 10, -4 }, { -178, 10, -4 }, { -3597, 10, -4 }, { 1418, 10, -4 }, { -4281, 10, -4 }, { -7384, 10, -4 }, { -4703, 10, -4 }, { -6533, 10, -4 }, { 10213, 10, -4 }, { 3809, 10, -4 }, { 13052, 10, -4 }, { -14981, 10, -4 }, { -16338, 10, -4 }, { -20279, 10, -4 }, { 6334, 10, -4 }, { -9381, 10, -4 }, { -9496, 10, -4 }, { -1036, 10, -3 }, { 2435, 10, -4 }, { -13252, 10, -4 }, { 12421, 10, -4 }, { -8368, 10, -4 }, { -15392, 10, -4 }, { 18323, 10, -4 }, { 7541, 10, -4 }, { 11615, 10, -4 }, { -2421, 10, -4 }, { -2265, 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 "041BF54300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 403293, 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 { 60936, 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 { "10074138 170 17977359949279652754", "10366900 7 18202271520597457833", "10906281 52 18114761394363886381", "11132069 177 18113621166092690556", "12403259 415 18341058475694194078", "12596602 18 16950554537223316792", "13140716 1 17902244626004775787", "13214271 11 18335698360112754511", "13583140 156 17169803744170477780", "13631057 29 17273397594845849383", "14289901 80 17845927442718693947", "14341114 328 17676199213247784576", "14787075 74 18059288885010999906", "15219456 202 18340208496575114126", "15375358 24 18334575728744784075", "15788980 27 14779265310702236629", "16945 1 17823422596030164797", "17349148 13 14996291288169727808", "17980427 23 17676489496732492572", "19784866 170 18408886235034936560", "204376 136 18272929457929512222", "20645477 70 17844806992767005254", "20693207 138 18048608027116551158", "21079973 296 18260552225101419659", "22224240 67 18271523220742859266", "23227448 37 18124875918203495116", "23402539 116 18113611326412584858", "23557571 272 18261970582300829510", "23559900 14 18116158774911647022", "296302 2 18342457019534234053", "34934 24 18261385633767660431", "474229 33 18337669814848082478", "5104073 3 18334860463427418050", "633830 44 18201717315323863364", "6442390 28 18411983585435193078", "6913067 236 18041547100892028188", "81228 2 17824276907653460109", "9709674 26 18192998123385790999" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37791, 10, -2 }, { 1083, 10, -2 }, { 244, 10, -2 }, { 105, 10, -2 }, { 633, 10, -2 }, { 59, 10, -2 }, { -1, 10, -2 }, { -583, 10, -2 }, { -223, 10, -2 }, { 113, 10, -2 }, { 16, 10, -2 }, { 1, 10, -1 }, { 3, 10, -2 }, { 131, 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 { 78236, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2186, 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, 14, 5, 26, 9, 7, 21, 8, 2, 28, 18, 4, 13, 23, 11, 24, 17, 25, 20, 15, 19, 27, 12, 6, 10, 3, 22, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.46", "10 0.28", "12 0.28", "13 0.23", "14 -0.07", "15 0.05", "16 0.04", "17 0.46", "18 0.25", "19 0.44", "2 -0.56", "20 0.23", "28 0.15", "29 0.4", "3 -0.68", "31 0.4", "34 0.06", "35 0.4", "4 -0.68", "5 0.05", "6 -0.57", "7 -0.53", "8 -0.7", "9 0.54" } }, { 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 { 46, 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 { "12", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 7 donor", "3 5 6 16 cation", "3 7 8 19 cation", "5 2 9 10 11 12 rings", "5 5 6 14 15 16 rings", "7 7 8 14 15 17 18 19 rings" } } }, count { heavy-atom 20, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }