PC-Compounds ::= { { id { id cid 36483 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 14, 14 }, aid2 { 12, 14, 13, 14, 4, 24, 25, 5, 6, 15, 7, 16, 17, 8, 18, 19, 9, 20, 21, 9, 10, 11, 12, 22, 13, 23, 13, 26, 27 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 3, top 5, bottom 6, below 15, 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 }, conformers { { x { { 29921, 10, -4 }, { 30621, 10, -4 }, { -3365, 10, -3 }, { -31833, 10, -4 }, { -3073, 10, -3 }, { -19357, 10, -4 }, { -18496, 10, -4 }, { -6309, 10, -4 }, { -588, 10, -3 }, { 5627, 10, -4 }, { 6453, 10, -4 }, { 17531, 10, -4 }, { 17931, 10, -4 }, { 38171, 10, -4 }, { -40623, 10, -4 }, { -39788, 10, -4 }, { -30046, 10, -4 }, { -19946, 10, -4 }, { -19257, 10, -4 }, { -20375, 10, -4 }, { -17028, 10, -4 }, { 5515, 10, -4 }, { 6964, 10, -4 }, { -34924, 10, -4 }, { -42184, 10, -4 }, { 45256, 10, -4 }, { 43809, 10, -4 } }, y { { 12577, 10, -4 }, { -11383, 10, -4 }, { 5259, 10, -4 }, { 5538, 10, -4 }, { -8636, 10, -4 }, { 13656, 10, -4 }, { -16088, 10, -4 }, { 632, 10, -3 }, { -7809, 10, -4 }, { 13744, 10, -4 }, { -14337, 10, -4 }, { 6964, 10, -4 }, { -6694, 10, -4 }, { 89, 10, -3 }, { 10451, 10, -4 }, { -14415, 10, -4 }, { -8013, 10, -4 }, { 16267, 10, -4 }, { 23113, 10, -4 }, { -19314, 10, -4 }, { -25138, 10, -4 }, { 2454, 10, -3 }, { -2512, 10, -3 }, { 14752, 10, -4 }, { 177, 10, -4 }, { 257, 10, -4 }, { 1994, 10, -4 } }, z { { 178, 10, -4 }, { -2233, 10, -4 }, { -13819, 10, -4 }, { 711, 10, -4 }, { 6378, 10, -4 }, { 4442, 10, -4 }, { 1018, 10, -4 }, { 2346, 10, -4 }, { 1137, 10, -4 }, { 2195, 10, -4 }, { -557, 10, -4 }, { 601, 10, -4 }, { -752, 10, -4 }, { -1646, 10, -4 }, { 5052, 10, -4 }, { 4169, 10, -4 }, { 17323, 10, -4 }, { 15093, 10, -4 }, { -1132, 10, -4 }, { -9298, 10, -4 }, { 704, 10, -3 }, { 3302, 10, -4 }, { -1684, 10, -4 }, { -173, 10, -2 }, { -161, 10, -2 }, { 6693, 10, -4 }, { -10981, 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 "00008E8300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 256993, 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 { 35695, 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 { "10608611 8 18410291432180550032", "10967382 1 18411985749613075714", "11132069 177 18412539929396103608", "11471102 20 18411979148221844557", "11543360 7 15482668035013107544", "12032990 46 18412273826028412282", "12138202 97 18186792587359236607", "124424 183 18187640280369129690", "12491281 212 18341346491173036313", "12932764 1 17530963562023353809", "13296908 3 18408890645766078010", "13380535 76 18411981342945228258", "13571099 22 18412825772159362390", "13897977 150 18412261778476400433", "14144814 61 18412267215989133536", "14325111 11 18411141337520366376", "14790565 3 15524070476565106995", "14911166 2 18411135809844579133", "15196674 1 18411422816733885643", "15219456 202 18409731780756360531", "15442244 35 18195812856093944890", "15775835 57 17967813816921330299", "16945 1 18413110537012463019", "17844478 74 18114192968511649259", "18186145 218 18334299734109251054", "193761 8 17546732551635755178", "200 152 17989199357042149935", "20201158 50 18412826863044333591", "20645477 70 18341892944157398415", "21267235 1 18339655493824122066", "2334 1 18267305524182077010", "23402539 116 18131063805707834828", "23402655 69 18270106930192943317", "23463225 33 18409169892013334682", "23559900 14 18413390926396487438", "25 1 18118674423451444757", "2748010 2 18267868461208385370", "3312278 4 18410579504221460459", "353137 74 18337952294678316113", "5104073 3 18410858767284648771", "528886 8 18411978061558221562", "53812653 166 18272649095190998112", "57812782 119 18411980252039034568", "63268167 104 18412267237395417793", "6333449 129 18411139151582407787", "69090 78 18343299279938219735", "7364860 26 18268712701819557114", "8809292 202 18261682570257618811" } }, { 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 }, { 596, 10, -2 }, { 163, 10, -2 }, { 77, 10, -2 }, { 128, 10, -2 }, { 13, 10, -2 }, { 13, 10, -2 }, { -28, 10, -2 }, { 64, 10, -2 }, { -15, 10, -2 }, { -1, 10, -1 }, { -51, 10, -2 }, { -6, 10, -2 }, { 26, 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 { 596213, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1466, 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 } } } } }, 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 -0.15", "11 -0.15", "12 0.08", "13 0.08", "14 0.56", "2 -0.36", "22 0.15", "23 0.15", "24 0.36", "25 0.36", "3 -0.99", "4 0.27", "6 0.14", "7 0.14", "8 -0.14", "9 -0.14" } }, { 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 { 14, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "5 1 2 12 13 14 rings", "6 4 5 6 7 8 9 rings", "6 8 9 10 11 12 13 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 } } }