PC-Compounds ::= { { id { id cid 10511982 }, 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 { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14 }, aid2 { 9, 14, 10, 14, 6, 26, 27, 5, 6, 15, 16, 7, 8, 12, 17, 11, 13, 9, 18, 10, 11, 19, 20, 21, 22, 23, 24, 25, 28, 29 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 4, bottom 12, below 17, parity any, 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 }, conformers { { x { { 24589, 10, -4 }, { 33094, 10, -4 }, { -44224, 10, -4 }, { -21312, 10, -4 }, { -6869, 10, -4 }, { -30249, 10, -4 }, { -1907, 10, -4 }, { 1614, 10, -4 }, { 14902, 10, -4 }, { 19758, 10, -4 }, { 11594, 10, -4 }, { -26094, 10, -4 }, { -10979, 10, -4 }, { 36085, 10, -4 }, { -22165, 10, -4 }, { -25226, 10, -4 }, { -29705, 10, -4 }, { -2002, 10, -4 }, { 15624, 10, -4 }, { -33237, 10, -4 }, { -25647, 10, -4 }, { -16338, 10, -4 }, { -579, 10, -3 }, { -19504, 10, -4 }, { -14544, 10, -4 }, { -4714, 10, -3 }, { -45063, 10, -4 }, { 40143, 10, -4 }, { 43702, 10, -4 } }, y { { -16832, 10, -4 }, { 4505, 10, -4 }, { -4802, 10, -4 }, { 331, 10, -4 }, { 1974, 10, -4 }, { -3809, 10, -4 }, { 14422, 10, -4 }, { -9073, 10, -4 }, { -7283, 10, -4 }, { 4901, 10, -4 }, { 15967, 10, -4 }, { -17251, 10, -4 }, { 26245, 10, -4 }, { -9297, 10, -4 }, { -7219, 10, -4 }, { 947, 10, -3 }, { 3755, 10, -4 }, { -18751, 10, -4 }, { 25484, 10, -4 }, { -20455, 10, -4 }, { -25117, 10, -4 }, { -16607, 10, -4 }, { 34855, 10, -4 }, { 24124, 10, -4 }, { 29336, 10, -4 }, { 4033, 10, -4 }, { -11799, 10, -4 }, { -14, 10, -1 }, { -9642, 10, -4 } }, z { { 2891, 10, -4 }, { -4401, 10, -4 }, { 525, 10, -4 }, { 8125, 10, -4 }, { 4645, 10, -4 }, { -3789, 10, -4 }, { 39, 10, -3 }, { 5709, 10, -4 }, { 2453, 10, -4 }, { -171, 10, -3 }, { -2848, 10, -4 }, { -977, 10, -3 }, { -748, 10, -4 }, { -1473, 10, -4 }, { 16081, 10, -4 }, { 12758, 10, -4 }, { -11694, 10, -4 }, { 9016, 10, -4 }, { -614, 10, -3 }, { -17449, 10, -4 }, { -2156, 10, -4 }, { -14684, 10, -4 }, { -5115, 10, -4 }, { -7259, 10, -4 }, { 9131, 10, -4 }, { 4691, 10, -4 }, { 7894, 10, -4 }, { -10503, 10, -4 }, { 6401, 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 "00A0666E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 276304, 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 { 30601, 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 { "11206711 2 18188216403119162324", "11401426 45 18408879663771903520", "11471102 20 18334293197263939541", "11578080 2 17845067671971336113", "11769659 78 18201715163023261566", "12202030 40 16915958270267727612", "14128692 85 18272368723778048667", "14576447 43 18198053879713638199", "14993402 34 18343024414657649959", "15477762 27 18266456688642473767", "15757776 16 18409725188050373238", "16945 1 18262248797508151720", "18186145 218 17313097562299758963", "200 152 18335698321616421134", "20201158 50 18186804694402506746", "20645477 70 18411981394817093527", "20871998 184 18199187282769753397", "21296965 67 18411417306586477769", "21501502 16 18190747431857855568", "221490 88 17974856378166434315", "2334 1 17687757442339238424", "23388829 49 18410295826100794956", "23402539 116 18335975411637309382", "23402655 69 18407758127546663029", "23557571 272 18059577936816364344", "23598291 2 18128820931432056045", "2748010 2 17758977195690038360", "353137 74 18186795846891150713", "7364860 26 17985543600843908737", "8030462 33 18042137491797691462", "81228 2 18262241010374150905" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27139, 10, -2 }, { 588, 10, -2 }, { 207, 10, -2 }, { 8, 10, -1 }, { 139, 10, -2 }, { 99, 10, -2 }, { 1, 10, -2 }, { -263, 10, -2 }, { 75, 10, -2 }, { 24, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -13, 10, -2 }, { -48, 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 { 57583, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1535, 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, 2, 6, 8, 5, 9, 3, 7, 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 { "17", "1 -0.36", "10 0.08", "11 -0.15", "13 0.14", "14 0.56", "18 0.15", "19 0.15", "2 -0.36", "26 0.36", "27 0.36", "3 -0.99", "4 0.14", "5 -0.14", "6 0.27", "7 -0.14", "8 -0.15", "9 0.08" } }, { 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 { 26, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "5 1 2 9 10 14 rings", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 14, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }