PC-Compounds ::= { { id { id cid 10082683 }, 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 }, element { o, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17 }, aid2 { 14, 37, 4, 6, 11, 9, 10, 33, 5, 18, 19, 7, 20, 21, 12, 13, 22, 8, 10, 9, 14, 15, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 16, 17, 34, 17, 35, 36 }, order { single, 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, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { 8467, 10, -4 }, { -30653, 10, -4 }, { 22999, 10, -4 }, { -17748, 10, -4 }, { -7518, 10, -4 }, { -40567, 10, -4 }, { 5867, 10, -4 }, { 16697, 10, -4 }, { 2732, 10, -3 }, { 10047, 10, -4 }, { -29977, 10, -4 }, { -54342, 10, -4 }, { -40821, 10, -4 }, { 18487, 10, -4 }, { 39694, 10, -4 }, { 30811, 10, -4 }, { 41237, 10, -4 }, { -13876, 10, -4 }, { -1811, 10, -3 }, { -6302, 10, -4 }, { -11406, 10, -4 }, { -37863, 10, -4 }, { 4983, 10, -4 }, { -3955, 10, -3 }, { -26744, 10, -4 }, { -23262, 10, -4 }, { -62084, 10, -4 }, { -56891, 10, -4 }, { -55213, 10, -4 }, { -32205, 10, -4 }, { -49626, 10, -4 }, { -41406, 10, -4 }, { 28587, 10, -4 }, { 47817, 10, -4 }, { 32314, 10, -4 }, { 50725, 10, -4 }, { -93, 10, -4 } }, y { { 22374, 10, -4 }, { 1368, 10, -4 }, { -21828, 10, -4 }, { -3054, 10, -4 }, { -3965, 10, -4 }, { 105, 10, -3 }, { -8567, 10, -4 }, { -433, 10, -4 }, { -8998, 10, -4 }, { -21669, 10, -4 }, { 14939, 10, -4 }, { 4938, 10, -4 }, { -12867, 10, -4 }, { 13438, 10, -4 }, { -4368, 10, -4 }, { 18213, 10, -4 }, { 9429, 10, -4 }, { 3418, 10, -4 }, { -13187, 10, -4 }, { 5384, 10, -4 }, { -11041, 10, -4 }, { 8181, 10, -4 }, { -30899, 10, -4 }, { 1817, 10, -3 }, { 2233, 10, -3 }, { 15546, 10, -4 }, { 264, 10, -3 }, { -562, 10, -4 }, { 15665, 10, -4 }, { -14737, 10, -4 }, { -13985, 10, -4 }, { -20771, 10, -4 }, { -30155, 10, -4 }, { -11198, 10, -4 }, { 28895, 10, -4 }, { 13354, 10, -4 }, { 17977, 10, -4 } }, z { { 2917, 10, -4 }, { 3618, 10, -4 }, { 1454, 10, -4 }, { -943, 10, -4 }, { 105, 10, -2 }, { -7245, 10, -4 }, { 628, 10, -3 }, { 1917, 10, -4 }, { -1049, 10, -4 }, { 5885, 10, -4 }, { 9253, 10, -4 }, { -1952, 10, -4 }, { -13482, 10, -4 }, { 203, 10, -4 }, { -5663, 10, -4 }, { -4406, 10, -4 }, { -7287, 10, -4 }, { -893, 10, -3 }, { -5076, 10, -4 }, { 16011, 10, -4 }, { 17973, 10, -4 }, { -15158, 10, -4 }, { 8345, 10, -4 }, { 13444, 10, -4 }, { 1831, 10, -4 }, { 17854, 10, -4 }, { -9368, 10, -4 }, { 7181, 10, -4 }, { 32, 10, -4 }, { -19976, 10, -4 }, { -19924, 10, -4 }, { -5909, 10, -4 }, { 195, 10, -4 }, { -7909, 10, -4 }, { -5773, 10, -4 }, { -10856, 10, -4 }, { 1819, 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 "0099D97B00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 332467, 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 { 35612, 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 { "10693767 8 18199751345642866870", "10980938 120 18408885109753505106", "11471102 20 18335141981786349988", "11543360 7 17918276479972670406", "11796584 16 15338573621704450204", "12236239 1 18059858342029609793", "12654215 9 18260833709074246856", "12730499 353 18113908156308731891", "13009979 54 17771628944904212466", "13583140 156 16443631306284768792", "14250199 8 18409168822566692273", "14251717 144 18409446977269757150", "14576447 43 18272364295603755479", "15210252 30 17894352176521318444", "16752209 62 17060334081607596755", "16945 1 18265354883987406546", "17834072 33 18412261748944243063", "18186145 218 18041005024479768930", "18915474 69 17989200477923353151", "19862831 5 18131355223676085011", "200 152 18344144808795986729", "20645476 183 18201995560543722543", "20645477 70 18337110073013984055", "21120745 212 15729207898083445034", "221357 26 18336261250332721013", "22289505 5 18261946341563608821", "2255824 54 18335416807763998211", "231179 274 17168139057305688652", "23402539 116 18343582928326345478", "23402655 69 18411699863915935669", "23557571 272 16415201131156802505", "23558518 356 17465943070379343890", "23598291 2 18128824032119044067", "25 1 18261115183792559706", "2748010 2 18050028854639086338", "2871803 45 18408604738388607044", "3060560 45 18411418410477625118", "3082319 5 18272931618128984251", "341906 21 14562801128390916103", "4028521 119 18040711463913460837", "4047638 21 17821731637087724842", "4072396 5 18260818299053232178", "42 15 10087642615540624535", "474 4 18187087290545120557", "543358 83 18338518517380953561", "8272917 22 18339928104325905071" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33402, 10, -2 }, { 949, 10, -2 }, { 208, 10, -2 }, { 99, 10, -2 }, { 888, 10, -2 }, { 6, 10, -2 }, { -6, 10, -2 }, { -154, 10, -2 }, { -316, 10, -2 }, { -133, 10, -2 }, { 18, 10, -2 }, { 54, 10, -2 }, { 1, 10, -1 }, { -95, 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 { 702473, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1918, 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 "2012.02.08" }, value ivec { 3, 34, 13, 32, 18, 23, 10, 27, 28, 33, 30, 6, 19, 17, 1, 15, 26, 4, 25, 12, 16, 2, 8, 21, 11, 5, 24, 7, 29, 9, 14, 31, 22, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.53", "10 -0.3", "11 0.27", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "2 -0.81", "23 0.15", "3 0.03", "33 0.27", "34 0.15", "35 0.15", "36 0.15", "37 0.45", "4 0.27", "5 0.18", "6 0.27", "7 -0.18", "9 -0.15" } }, { 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 { 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 donor", "1 2 cation", "1 3 cation", "1 3 donor", "3 6 12 13 hydrophobe", "5 3 7 8 9 10 rings", "6 8 9 14 15 16 17 rings" } } }, count { heavy-atom 17, 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 9 } } }