PC-Compounds ::= { { id { id cid 8795 }, 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 }, element { n, n, n, 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, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9 }, aid2 { 4, 5, 8, 6, 7, 20, 9, 23, 24, 6, 10, 11, 7, 12, 13, 14, 15, 16, 17, 9, 18, 19, 21, 22 }, 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 } }, 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 }, conformers { { x { { 1041, 10, -4 }, { -26787, 10, -4 }, { 38014, 10, -4 }, { -2913, 10, -4 }, { -8553, 10, -4 }, { -17125, 10, -4 }, { -22733, 10, -4 }, { 14571, 10, -4 }, { 24484, 10, -4 }, { -2257, 10, -4 }, { 3366, 10, -4 }, { -5893, 10, -4 }, { -8346, 10, -4 }, { -17489, 10, -4 }, { -20021, 10, -4 }, { -29737, 10, -4 }, { -23428, 10, -4 }, { 17365, 10, -4 }, { 15088, 10, -4 }, { -36011, 10, -4 }, { 22629, 10, -4 }, { 24202, 10, -4 }, { 38353, 10, -4 }, { 4046, 10, -3 } }, y { { 2957, 10, -4 }, { -3524, 10, -4 }, { -607, 10, -4 }, { -10197, 10, -4 }, { 1326, 10, -3 }, { -13734, 10, -4 }, { 9583, 10, -4 }, { 6399, 10, -4 }, { -4137, 10, -4 }, { -10486, 10, -4 }, { -18221, 10, -4 }, { 2288, 10, -3 }, { 14612, 10, -4 }, { -15047, 10, -4 }, { -23311, 10, -4 }, { 17141, 10, -4 }, { 9691, 10, -4 }, { 16137, 10, -4 }, { 7333, 10, -4 }, { -5901, 10, -4 }, { -14017, 10, -4 }, { -5061, 10, -4 }, { 321, 10, -4 }, { 8561, 10, -4 } }, z { { -246, 10, -3 }, { 2402, 10, -4 }, { 1169, 10, -4 }, { 2741, 10, -4 }, { 1716, 10, -4 }, { -171, 10, -3 }, { -2726, 10, -4 }, { 186, 10, -3 }, { -2992, 10, -4 }, { 137, 10, -2 }, { -1229, 10, -4 }, { -2828, 10, -4 }, { 12615, 10, -4 }, { -12602, 10, -4 }, { 2758, 10, -4 }, { 994, 10, -4 }, { -13678, 10, -4 }, { -2368, 10, -4 }, { 12793, 10, -4 }, { -123, 10, -3 }, { 1278, 10, -4 }, { -13905, 10, -4 }, { 11317, 10, -4 }, { -2558, 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 "0000225B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 49642, 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 { 30448, 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 { "10857977 72 18341885329211654224", "11062470 55 15913330182255343930", "12932764 1 17676762111286882652", "14325111 11 18409449146402295444", "15310529 11 16370997482053774345", "16714656 1 18409450284499979165", "20201158 50 18202002114341711606", "20645464 45 18060139829764693246", "20871998 184 18201442535790210647", "21040471 1 18337668594955986153", "23235685 24 18339356366774262013", "23552423 10 18188208830991313092", "29004967 10 16773803597049235004", "369184 2 14620795981056264134", "5084963 1 18409450297269005441" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 17027, 10, -2 }, { 463, 10, -2 }, { 135, 10, -2 }, { 64, 10, -2 }, { 372, 10, -2 }, { 5, 10, -2 }, { 1, 10, -2 }, { 21, 10, -2 }, { 6, 10, -2 }, { -75, 10, -2 }, { -1, 10, -2 }, { -2, 10, -2 }, { 0, 10, 0 }, { 9, 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 { 321078, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1029, 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, 2, 3, 5, 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 { "12", "1 -0.81", "2 -0.9", "20 0.36", "23 0.36", "24 0.36", "3 -0.99", "4 0.27", "5 0.27", "6 0.27", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { 32, 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 cation", "1 2 cation", "1 2 donor", "1 3 cation", "1 3 donor", "6 1 2 4 5 6 7 rings" } } }, count { heavy-atom 9, 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 } } }