PC-Compounds ::= { { id { id cid 854019 }, 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 }, element { o, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13 }, aid2 { 7, 4, 7, 9, 11, 13, 5, 8, 14, 6, 15, 16, 7, 17, 18, 10, 11, 19, 20, 21, 12, 22, 23, 13, 24, 25 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 8, below 14, 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 }, conformers { { x { { 3363, 10, -3 }, { 15448, 10, -4 }, { -22125, 10, -4 }, { 5328, 10, -4 }, { 11232, 10, -4 }, { 20055, 10, -4 }, { 24306, 10, -4 }, { -8487, 10, -4 }, { 15956, 10, -4 }, { -19851, 10, -4 }, { -10099, 10, -4 }, { -32401, 10, -4 }, { -32992, 10, -4 }, { 4827, 10, -4 }, { 1763, 10, -3 }, { 3796, 10, -4 }, { 28735, 10, -4 }, { 14423, 10, -4 }, { 24308, 10, -4 }, { 6604, 10, -4 }, { 1729, 10, -3 }, { -19074, 10, -4 }, { -1706, 10, -4 }, { -41435, 10, -4 }, { -42539, 10, -4 } }, y { { -9449, 10, -4 }, { -2713, 10, -4 }, { -12396, 10, -4 }, { 7737, 10, -4 }, { 17938, 10, -4 }, { 9715, 10, -4 }, { -1993, 10, -4 }, { 305, 10, -3 }, { -12677, 10, -4 }, { 9473, 10, -4 }, { -7724, 10, -4 }, { 4958, 10, -4 }, { -5917, 10, -4 }, { 12054, 10, -4 }, { 24925, 10, -4 }, { 23882, 10, -4 }, { 15407, 10, -4 }, { 5974, 10, -4 }, { -1953, 10, -3 }, { -1833, 10, -3 }, { -7596, 10, -4 }, { 17992, 10, -4 }, { -13202, 10, -4 }, { 9801, 10, -4 }, { -9824, 10, -4 } }, z { { -6278, 10, -4 }, { 7083, 10, -4 }, { -9755, 10, -4 }, { 6884, 10, -4 }, { -2845, 10, -4 }, { -12195, 10, -4 }, { -3661, 10, -4 }, { 28, 10, -2 }, { 17599, 10, -4 }, { 7504, 10, -4 }, { -5716, 10, -4 }, { 3573, 10, -4 }, { -4993, 10, -4 }, { 1696, 10, -3 }, { 2707, 10, -4 }, { -8246, 10, -4 }, { -15611, 10, -4 }, { -20799, 10, -4 }, { 15934, 10, -4 }, { 17698, 10, -4 }, { 27186, 10, -4 }, { 14199, 10, -4 }, { -9859, 10, -4 }, { 7098, 10, -4 }, { -8356, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000D080300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 302666, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "107287 299 16153430544965832930", "11031198 65 16877663456745272278", "12326174 3 16878767379489208000", "124424 183 15697437711182133688", "12932764 1 18187076261316907269", "14128692 85 18342177773614005368", "14993402 34 18411703153707851725", "15219456 202 14996281388222566314", "15775835 57 18334864938968203093", "16945 1 17530685398582596280", "18186145 218 17603598447327255404", "18522853 295 17775295975470655055", "19049666 15 15697172707468313177", "19422 9 18338528507495872583", "19786989 88 16443636790852250452", "20201158 50 15698005110716379479", "20279233 1 15769779043934772053", "20361792 2 18261380114359956814", "20645476 183 18334572452027849679", "23463225 33 18200318718826254094", "23552423 10 18339073925456095157", "23559900 14 17417816076832945038", "25 1 17312830372326246008", "369184 2 11887681662847171317", "5084963 1 17632864122379839929", "549884 4 18334860557927468196", "57812782 119 15482669057252071813", "7364860 26 17916581093373006080", "74978 22 18342735256279741821", "77492 1 18409451370989665561", "8030462 33 18113893862462229233", "81228 2 14475029270971240338" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2517, 10, -1 }, { 506, 10, -2 }, { 145, 10, -2 }, { 124, 10, -2 }, { 162, 10, -2 }, { 15, 10, -2 }, { -12, 10, -2 }, { -75, 10, -2 }, { 101, 10, -2 }, { -64, 10, -2 }, { -13, 10, -2 }, { -2, 10, -1 }, { -28, 10, -2 }, { -82, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 532249, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1421, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 4, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.57", "10 -0.15", "11 0.16", "12 -0.15", "13 0.16", "2 -0.66", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 -0.62", "4 0.44", "6 0.06", "7 0.57", "8 -0.14", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 18, 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 { "4", "1 1 acceptor", "1 3 acceptor", "5 2 4 5 6 7 rings", "6 3 8 10 11 12 13 rings" } } }, count { heavy-atom 13, 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 2 } } }