PC-Compounds ::= { { id { id cid 1615 }, 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, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14 }, aid2 { 9, 14, 11, 14, 4, 13, 22, 5, 7, 15, 6, 16, 17, 8, 10, 18, 19, 20, 9, 21, 11, 12, 23, 12, 24, 25, 26, 27, 28, 29 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 5, bottom 7, 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, 28, 29 }, conformers { { x { { 26863, 10, -4 }, { 36196, 10, -4 }, { -41201, 10, -4 }, { -27424, 10, -4 }, { -176, 10, -2 }, { -329, 10, -3 }, { -24574, 10, -4 }, { 4572, 10, -4 }, { 17745, 10, -4 }, { 2156, 10, -4 }, { 23075, 10, -4 }, { 15527, 10, -4 }, { -50573, 10, -4 }, { 38528, 10, -4 }, { -26344, 10, -4 }, { -18689, 10, -4 }, { -20409, 10, -4 }, { -30865, 10, -4 }, { -25881, 10, -4 }, { -14352, 10, -4 }, { 563, 10, -4 }, { -4321, 10, -3 }, { -4011, 10, -4 }, { 19764, 10, -4 }, { -48574, 10, -4 }, { -60656, 10, -4 }, { -50999, 10, -4 }, { 4181, 10, -3 }, { 46526, 10, -4 } }, y { { -16006, 10, -4 }, { 4403, 10, -4 }, { 651, 10, -4 }, { 357, 10, -4 }, { 4404, 10, -4 }, { 4759, 10, -4 }, { -13647, 10, -4 }, { -6728, 10, -4 }, { -5911, 10, -4 }, { 16665, 10, -4 }, { 5743, 10, -4 }, { 17223, 10, -4 }, { -2511, 10, -4 }, { -9401, 10, -4 }, { 7578, 10, -4 }, { -2445, 10, -4 }, { 14279, 10, -4 }, { -16266, 10, -4 }, { -2132, 10, -3 }, { -14445, 10, -4 }, { -15987, 10, -4 }, { 10001, 10, -4 }, { 25573, 10, -4 }, { 26382, 10, -4 }, { 3085, 10, -4 }, { 253, 10, -4 }, { -1323, 10, -3 }, { -14766, 10, -4 }, { -9838, 10, -4 } }, z { { 2939, 10, -4 }, { -5847, 10, -4 }, { 3339, 10, -4 }, { -1658, 10, -4 }, { 9583, 10, -4 }, { 5369, 10, -4 }, { -7086, 10, -4 }, { 6546, 10, -4 }, { 252, 10, -3 }, { 244, 10, -4 }, { -2496, 10, -4 }, { -3763, 10, -4 }, { -7309, 10, -4 }, { -2382, 10, -4 }, { -9865, 10, -4 }, { 18112, 10, -4 }, { 13506, 10, -4 }, { -15651, 10, -4 }, { 629, 10, -4 }, { -10899, 10, -4 }, { 10528, 10, -4 }, { 6891, 10, -4 }, { -675, 10, -4 }, { -7722, 10, -4 }, { -16509, 10, -4 }, { -4023, 10, -4 }, { -9453, 10, -4 }, { -1136, 10, -3 }, { 5099, 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 "0000064F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 290659, 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 { "10498660 4 15647595771670095943", "11401426 45 18335699464225415016", "11471102 20 18333449854449392268", "13571099 22 18408888442421338393", "13690532 89 18343301453275944063", "14115302 16 17988643038513043247", "14251717 144 18408323289334388474", "14350558 41 17703796902847643854", "14576447 43 18341327881079904903", "14911166 2 18187372029876116278", "14943859 89 13984666953338233721", "14993402 34 18341618117758010446", "15477762 27 18410013238674534238", "15757776 16 18408039593980950618", "16945 1 18188505643729027392", "18186145 218 17676200291062581241", "19422 9 18342178903617613643", "200 152 18341612598709191312", "20201158 50 18186526496665100114", "20645477 70 18411139142839674447", "21119208 17 18411136944085177783", "21256008 61 18412544323005397864", "21267235 1 18340216214684183478", "21524375 3 8142082061335522024", "21637258 2 16773238379949265526", "221490 88 18118974821568855859", "22485316 2 18201715176087290647", "23402539 116 18272084946551265284", "23402655 69 18334011688017362869", "23559900 14 17775000224159744240", "25 1 17822006493530486067", "2748010 2 17757575292753101712", "3060560 45 18259980483181469814", "4047638 21 14345797149513754212", "4072396 5 18041546015003955840", "4990 188 17603302661524769659", "522135 26 18335136497123610527", "7364860 26 18130220587769307104", "93112 12 18336826489450475983" } }, { 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 }, { 785, 10, -2 }, { 151, 10, -2 }, { 86, 10, -2 }, { 617, 10, -2 }, { 18, 10, -2 }, { -4, 10, -2 }, { -202, 10, -2 }, { 187, 10, -2 }, { -83, 10, -2 }, { 12, 10, -2 }, { 26, 10, -2 }, { -1, 10, -2 }, { -5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 570924, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1545, 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 { 1, 19, 24, 6, 17, 9, 20, 10, 21, 25, 16, 23, 13, 8, 11, 7, 12, 15, 18, 22, 2, 5, 3, 14, 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 -0.15", "11 0.08", "12 -0.15", "13 0.27", "14 0.56", "2 -0.36", "21 0.15", "22 0.36", "23 0.15", "24 0.15", "3 -0.9", "4 0.27", "5 0.14", "6 -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 { 36, 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 11 14 rings", "6 6 8 9 10 11 12 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 } } }