PC-Compounds ::= { { id { id cid 1549095 }, 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 }, element { o, o, o, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13 }, aid2 { 6, 13, 8, 24, 12, 25, 5, 7, 10, 6, 14, 8, 9, 15, 9, 16, 11, 17, 12, 18, 19, 20, 21, 22, 23 }, order { single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 4, lbottom 17, right 11, rtop 18, rbottom 12, parity opposite, type planar } }, 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 }, conformers { { x { { -2154, 10, -3 }, { -36643, 10, -4 }, { 48239, 10, -4 }, { 4806, 10, -4 }, { -1535, 10, -4 }, { -15459, 10, -4 }, { -2776, 10, -4 }, { -2304, 10, -3 }, { -16699, 10, -4 }, { 19323, 10, -4 }, { 27642, 10, -4 }, { 42529, 10, -4 }, { -24846, 10, -4 }, { 4028, 10, -4 }, { 199, 10, -3 }, { -22485, 10, -4 }, { 23684, 10, -4 }, { 23761, 10, -4 }, { 461, 10, -2 }, { 46042, 10, -4 }, { -15801, 10, -4 }, { -31797, 10, -4 }, { -29685, 10, -4 }, { -40191, 10, -4 }, { 45397, 10, -4 } }, y { { 1743, 10, -3 }, { -5729, 10, -4 }, { 9658, 10, -4 }, { -7518, 10, -4 }, { 4749, 10, -4 }, { 5394, 10, -4 }, { -19139, 10, -4 }, { -6228, 10, -4 }, { -18494, 10, -4 }, { -8194, 10, -4 }, { 2158, 10, -4 }, { 941, 10, -4 }, { 24972, 10, -4 }, { 13982, 10, -4 }, { -28787, 10, -4 }, { -27623, 10, -4 }, { -18016, 10, -4 }, { 12091, 10, -4 }, { 3966, 10, -4 }, { -924, 10, -3 }, { 27496, 10, -4 }, { 19401, 10, -4 }, { 34245, 10, -4 }, { -14708, 10, -4 }, { 66, 10, -2 } }, z { { -4416, 10, -4 }, { -1573, 10, -4 }, { -5836, 10, -4 }, { 39, 10, -4 }, { -1935, 10, -4 }, { -2478, 10, -4 }, { 147, 10, -3 }, { -1047, 10, -4 }, { 928, 10, -4 }, { 615, 10, -4 }, { 3182, 10, -4 }, { 3821, 10, -4 }, { 7229, 10, -4 }, { -33, 10, -2 }, { 3031, 10, -4 }, { 2059, 10, -4 }, { -1087, 10, -4 }, { 5249, 10, -4 }, { 13709, 10, -4 }, { 1869, 10, -4 }, { 12855, 10, -4 }, { 13588, 10, -4 }, { 4045, 10, -4 }, { -385, 10, -4 }, { -14621, 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 "0017A32700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 410687, 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 { 25371, 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 18342452651900699144", "12346645 44 18337953389641729947", "12390115 104 18128836169612609969", "12932764 1 17418078928288303518", "13024252 1 12107778606144925551", "13839132 238 18270965622255157814", "13897977 58 18261959643087607356", "14123255 52 18051132497371896945", "14325111 11 18337950095749966874", "14614273 12 18114734928801639679", "15042514 8 18265334086960090227", "15219456 202 18130230350425013286", "15669948 3 18338225072525950986", "15775835 57 18261956241362843104", "16945 1 18409736179066972991", "1741750 31 18342174410775880176", "18186145 218 18196373624256486980", "20510252 161 18342458123298624905", "20645477 70 16702034054521945486", "20671657 1 17762907567243575439", "20871998 184 18270684280633956111", "21501502 16 18267296539058149026", "21524375 3 18196360438269135618", "22485316 2 9583517612363309212", "23402539 116 18341039805091901391", "23557571 272 18130515209524392054", "23559900 14 18200314287475331790", "2748010 2 18193281780379675535", "3071541 12 17836368146524052238", "6333449 129 18411132515652174645" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24993, 10, -2 }, { 685, 10, -2 }, { 212, 10, -2 }, { 7, 10, -1 }, { 832, 10, -2 }, { 57, 10, -2 }, { 3, 10, -2 }, { 25, 10, -1 }, { -21, 10, -2 }, { -198, 10, -2 }, { 28, 10, -2 }, { 4, 10, -2 }, { 13, 10, -2 }, { -37, 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 { 512345, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1452, 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, 5, 6, 4, 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 { "20", "1 -0.36", "10 -0.18", "11 -0.29", "12 0.42", "13 0.28", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "2 -0.53", "24 0.45", "25 0.4", "3 -0.68", "4 0.03", "5 -0.15", "6 0.08", "7 -0.15", "8 0.08", "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 { 3, 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 { "5", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 13, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }