PC-Compounds ::= { { id { id cid 11850 }, 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 { o, o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12 }, aid2 { 7, 21, 8, 22, 9, 23, 10, 24, 11, 25, 12, 26, 8, 9, 13, 10, 14, 11, 15, 12, 16, 17, 18, 19, 20 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 9, bottom 8, below 13, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 2, top 7, bottom 10, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 3, top 7, bottom 11, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 4, top 12, bottom 8, below 16, parity counterclockwise, 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 }, conformers { { x { { 6052, 10, -4 }, { -7835, 10, -4 }, { 18806, 10, -4 }, { -20612, 10, -4 }, { 42336, 10, -4 }, { -33146, 10, -4 }, { 5528, 10, -4 }, { -7391, 10, -4 }, { 18353, 10, -4 }, { -20222, 10, -4 }, { 31283, 10, -4 }, { -33152, 10, -4 }, { 5364, 10, -4 }, { -7256, 10, -4 }, { 18205, 10, -4 }, { -19868, 10, -4 }, { 32361, 10, -4 }, { 31785, 10, -4 }, { -3428, 10, -3 }, { -41917, 10, -4 }, { 6662, 10, -4 }, { -8382, 10, -4 }, { 12392, 10, -4 }, { -28419, 10, -4 }, { 41686, 10, -4 }, { -32362, 10, -4 } }, y { { 961, 10, -3 }, { -6342, 10, -4 }, { -13956, 10, -4 }, { 17348, 10, -4 }, { -2653, 10, -4 }, { -14366, 10, -4 }, { 5704, 10, -4 }, { -2291, 10, -4 }, { -2023, 10, -4 }, { 5503, 10, -4 }, { 5637, 10, -4 }, { -2169, 10, -4 }, { 14874, 10, -4 }, { -11379, 10, -4 }, { -5134, 10, -4 }, { 8506, 10, -4 }, { 821, 10, -3 }, { 14796, 10, -4 }, { -452, 10, -3 }, { 3726, 10, -4 }, { 1508, 10, -4 }, { 1706, 10, -4 }, { -20227, 10, -4 }, { 22471, 10, -4 }, { -1077, 10, -3 }, { -12067, 10, -4 } }, z { { 14652, 10, -4 }, { -15136, 10, -4 }, { 5181, 10, -4 }, { -5997, 10, -4 }, { -3535, 10, -4 }, { 6729, 10, -4 }, { 935, 10, -4 }, { -1459, 10, -4 }, { -2748, 10, -4 }, { 2064, 10, -4 }, { -33, 10, -4 }, { -654, 10, -4 }, { -5072, 10, -4 }, { 4661, 10, -4 }, { -13259, 10, -4 }, { 12599, 10, -4 }, { 10551, 10, -4 }, { -599, 10, -3 }, { -11289, 10, -4 }, { 2249, 10, -4 }, { 19997, 10, -4 }, { -20569, 10, -4 }, { 1438, 10, -4 }, { -3282, 10, -4 }, { 1783, 10, -4 }, { 16145, 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 "00002E4A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 270795, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 60925, 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 { "10219947 1 16773802497506030228", "11062470 55 8286204937323567054", "12032990 46 18131360699901864286", "12932764 1 18060123349917084684", "14325111 11 18334857186530900668", "14993402 34 17346875650220989693", "15309172 13 17203615895308671071", "15310529 11 18408880711485467332", "16945 1 17131541769609109813", "17844478 74 18341334465412378185", "18511873 20 12535353389145162506", "190213 19 18272370871441051188", "20281407 28 18410856585689304835", "207724 885 16917351458584177320", "21061003 4 17561086916670954009", "21293036 1 17775282763940333852", "23402539 116 15791725317642474734", "3248919 1 18114446877850183753", "5084963 1 18413670227465690177" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 21174, 10, -2 }, { 601, 10, -2 }, { 125, 10, -2 }, { 97, 10, -2 }, { 2, 10, 0 }, { 5, 10, -2 }, { -1, 10, -2 }, { -97, 10, -2 }, { -2, 10, -2 }, { -54, 10, -2 }, { 9, 10, -2 }, { -13, 10, -2 }, { 1, 10, -2 }, { 31, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 397807, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 131, 10, 0 } } } } }, 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 { 2, 7, 18, 8, 22, 19, 16, 13, 12, 1, 14, 3, 15, 17, 6, 21, 20, 4, 10, 9, 23, 5, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.68", "10 0.28", "11 0.28", "12 0.28", "2 -0.68", "21 0.4", "22 0.4", "23 0.4", "24 0.4", "25 0.4", "26 0.4", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.68", "7 0.28", "8 0.28", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor" } } }, count { heavy-atom 12, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }