PC-Compounds ::= { { id { id cid 32893 }, 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 }, element { n, c, c, c, c, c, c, c, c, c, 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, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10 }, aid2 { 2, 19, 20, 3, 5, 11, 4, 12, 13, 6, 7, 14, 15, 16, 8, 17, 9, 18, 10, 21, 10, 22, 23 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 2, above 1, top 3, bottom 5, below 11, parity clockwise, 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 }, conformers { { x { { -34732, 10, -4 }, { -22016, 10, -4 }, { -12043, 10, -4 }, { 2397, 10, -4 }, { -24758, 10, -4 }, { 8365, 10, -4 }, { 9419, 10, -4 }, { 21705, 10, -4 }, { 2276, 10, -3 }, { 28903, 10, -4 }, { -18209, 10, -4 }, { -14294, 10, -4 }, { -13189, 10, -4 }, { -32335, 10, -4 }, { -28355, 10, -4 }, { -15725, 10, -4 }, { 2865, 10, -4 }, { 472, 10, -3 }, { -33146, 10, -4 }, { -38466, 10, -4 }, { 26491, 10, -4 }, { 28363, 10, -4 }, { 3929, 10, -3 } }, y { { -7663, 10, -4 }, { -1146, 10, -4 }, { -3237, 10, -4 }, { -1685, 10, -4 }, { 13638, 10, -4 }, { 108, 10, -2 }, { -12773, 10, -4 }, { 12236, 10, -4 }, { -11337, 10, -4 }, { 1167, 10, -4 }, { -5778, 10, -4 }, { 3528, 10, -4 }, { -13344, 10, -4 }, { 14806, 10, -4 }, { 18828, 10, -4 }, { 18738, 10, -4 }, { 19477, 10, -4 }, { -22547, 10, -4 }, { -17569, 10, -4 }, { -3777, 10, -4 }, { 2197, 10, -3 }, { -19954, 10, -4 }, { 2285, 10, -4 } }, z { { 121, 10, -4 }, { 3391, 10, -4 }, { -8152, 10, -4 }, { -4023, 10, -4 }, { 6156, 10, -4 }, { -476, 10, -3 }, { 425, 10, -4 }, { -947, 10, -4 }, { 4237, 10, -4 }, { 3552, 10, -4 }, { 12571, 10, -4 }, { -16509, 10, -4 }, { -12329, 10, -4 }, { 1399, 10, -3 }, { -2799, 10, -4 }, { 9638, 10, -4 }, { -8286, 10, -4 }, { 1021, 10, -4 }, { -1689, 10, -4 }, { -8535, 10, -4 }, { -149, 10, -3 }, { 7746, 10, -4 }, { 652, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000807D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 156136, 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 { 15223, 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 17967532402105816884", "12696612 119 18335989704850718140", "12932764 1 17749672883192407607", "14325111 11 18411700993196896325", "15775835 57 18131357426925963737", "16945 1 18335128800515868430", "20201158 50 17894629257729913419", "20653091 64 18333450936997383344", "20711985 344 15431143674389059701", "20871998 22 18123750855604622654", "21040471 1 18192992836581080252", "2748010 2 17975956693121419078", "29004967 10 17894628132653989004", "3248919 1 18409163307580582479", "5084963 1 18113332041810809229" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20081, 10, -2 }, { 485, 10, -2 }, { 143, 10, -2 }, { 8, 10, -1 }, { 221, 10, -2 }, { 16, 10, -2 }, { 3, 10, -2 }, { -3, 10, -2 }, { -91, 10, -2 }, { -21, 10, -2 }, { -8, 10, -2 }, { 9, 10, -2 }, { 3, 10, -2 }, { -39, 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 { 404072, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1187, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 4, 2, 5, 3, 6, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.99", "10 -0.15", "17 0.15", "18 0.15", "19 0.36", "2 0.27", "20 0.36", "21 0.15", "22 0.15", "23 0.15", "3 0.14", "4 -0.14", "6 -0.15", "7 -0.15", "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 { "3", "1 1 cation", "1 1 donor", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 10, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }