PC-Compounds ::= { { id { id cid 7564 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14 }, aid2 { 3, 4, 15, 7, 25, 26, 5, 6, 10, 11, 8, 16, 9, 17, 8, 9, 18, 19, 12, 20, 13, 21, 14, 22, 14, 23, 24 }, order { single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, 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 }, conformers { { x { { 4294, 10, -4 }, { -48245, 10, -4 }, { -8916, 10, -4 }, { 16854, 10, -4 }, { -19221, 10, -4 }, { -11675, 10, -4 }, { -35044, 10, -4 }, { -32285, 10, -4 }, { -2474, 10, -3 }, { 27932, 10, -4 }, { 18247, 10, -4 }, { 40369, 10, -4 }, { 30684, 10, -4 }, { 41745, 10, -4 }, { 4856, 10, -4 }, { -17194, 10, -4 }, { -3889, 10, -4 }, { -40226, 10, -4 }, { -26773, 10, -4 }, { 26988, 10, -4 }, { 986, 10, -3 }, { 48982, 10, -4 }, { 3177, 10, -3 }, { 51431, 10, -4 }, { -55729, 10, -4 }, { -50261, 10, -4 } }, y { { 1105, 10, -3 }, { -8615, 10, -4 }, { 6114, 10, -4 }, { 4683, 10, -4 }, { 1355, 10, -3 }, { -6209, 10, -4 }, { -3658, 10, -4 }, { 8664, 10, -4 }, { -11095, 10, -4 }, { 10774, 10, -4 }, { -7735, 10, -4 }, { 4464, 10, -4 }, { -14043, 10, -4 }, { -7943, 10, -4 }, { 21195, 10, -4 }, { 23159, 10, -4 }, { -12113, 10, -4 }, { 14547, 10, -4 }, { -20691, 10, -4 }, { 20438, 10, -4 }, { -1262, 10, -3 }, { 9213, 10, -4 }, { -23682, 10, -4 }, { -1285, 10, -3 }, { -3204, 10, -4 }, { -17524, 10, -4 } }, z { { -61, 10, -4 }, { -734, 10, -4 }, { -248, 10, -4 }, { 249, 10, -4 }, { 5505, 10, -4 }, { -6174, 10, -4 }, { -592, 10, -4 }, { 5334, 10, -4 }, { -6346, 10, -4 }, { -5668, 10, -4 }, { 6471, 10, -4 }, { -5366, 10, -4 }, { 6774, 10, -4 }, { 855, 10, -4 }, { -186, 10, -4 }, { 10165, 10, -4 }, { -10923, 10, -4 }, { 9859, 10, -4 }, { -1103, 10, -3 }, { -10556, 10, -4 }, { 11356, 10, -4 }, { -9973, 10, -4 }, { 11661, 10, -4 }, { 1102, 10, -4 }, { 3389, 10, -4 }, { -5073, 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 "00001D8C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 631691, 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 { 30446, 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 { "10616163 171 18341614857915483750", "11471102 20 18040155123967318988", "12236239 1 18410295804736526884", "12346177 29 16916772007698701693", "13221675 6 18411699885221947510", "13581323 91 17989203733154946964", "13690532 89 18411698803217087205", "14144814 61 18342175548715392584", "14251717 144 18113899364368082890", "14576447 43 18335419088776305702", "15242433 33 18408886256309533999", "15375462 189 18410294692250333304", "15653759 3 16486971786829545898", "15669948 3 18059571433718965855", "16752209 62 18200577121760591047", "17804303 29 17988924478982407009", "17834072 33 18408886273520863351", "18186145 218 16805603650946899584", "19422 9 18409732828823300360", "200 152 18334853922429608717", "20279233 1 15646773388005853928", "20281475 54 18409726231806476066", "20645477 70 17895468146494913842", "21267235 1 18411145731314283518", "22485316 2 18408038502784931276", "2255824 54 18260833739244668996", "22646028 28 18410290306883118802", "23402539 116 17632853127849313253", "23402655 69 18187927240261768028", "23463225 33 18411418371590518318", "23559900 14 18130499825067985048", "2871803 45 18040711454922709842", "42 15 18342458127435355779", "465052 167 18270687588222906703", "474 4 17971196065424402620", "5104073 3 18412545396615269529", "57096353 35 18335987553351515620", "573450 72 18343299228250730969", "581208 293 18040997349916490840", "7364860 26 18129658750402442848", "77492 1 18410296899842495464", "77779 3 18409169900239317804" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27815, 10, -2 }, { 871, 10, -2 }, { 142, 10, -2 }, { 82, 10, -2 }, { 75, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { -183, 10, -2 }, { 16, 10, -2 }, { -4, 10, -2 }, { -8, 10, -2 }, { -1, 10, -1 }, { -4, 10, -2 }, { -91, 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 { 596483, 10, -3 } }, { 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, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.6", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.4", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.9", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.4", "26 0.4", "3 0.1", "4 0.1", "5 -0.15", "6 -0.15", "7 0.1", "8 -0.15", "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 { 2, 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 { "6", "1 1 cation", "1 1 donor", "1 2 cation", "1 2 donor", "6 3 5 6 7 8 9 rings", "6 4 10 11 12 13 14 rings" } } }, count { heavy-atom 14, 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 1 } } }