PC-Compounds ::= { { id { id cid 5280536 }, 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 { o, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13 }, aid2 { 5, 12, 7, 22, 13, 6, 8, 10, 6, 7, 14, 9, 9, 15, 16, 11, 17, 13, 18, 19, 20, 21, 23 }, order { single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 4, lbottom 17, right 11, rtop 18, rbottom 13, 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 }, conformers { { x { { 29078, 10, -4 }, { 33434, 10, -4 }, { -53572, 10, -4 }, { -5089, 10, -4 }, { 18638, 10, -4 }, { 5681, 10, -4 }, { 20825, 10, -4 }, { -2903, 10, -4 }, { 10055, 10, -4 }, { -18599, 10, -4 }, { -29936, 10, -4 }, { 35391, 10, -4 }, { -43004, 10, -4 }, { 4095, 10, -4 }, { -10961, 10, -4 }, { 11628, 10, -4 }, { -19321, 10, -4 }, { -30157, 10, -4 }, { 39564, 10, -4 }, { 28276, 10, -4 }, { 43546, 10, -4 }, { 33018, 10, -4 }, { -42727, 10, -4 } }, y { { -12507, 10, -4 }, { 14685, 10, -4 }, { 345, 10, -4 }, { -707, 10, -4 }, { -4095, 10, -4 }, { -9225, 10, -4 }, { 9556, 10, -4 }, { 12945, 10, -4 }, { 18076, 10, -4 }, { -6057, 10, -4 }, { 1119, 10, -4 }, { -18419, 10, -4 }, { -5716, 10, -4 }, { -19887, 10, -4 }, { 19914, 10, -4 }, { 28724, 10, -4 }, { -16779, 10, -4 }, { 11766, 10, -4 }, { -10706, 10, -4 }, { -24617, 10, -4 }, { -24781, 10, -4 }, { 24283, 10, -4 }, { -16582, 10, -4 } }, z { { 4939, 10, -4 }, { 122, 10, -3 }, { 907, 10, -4 }, { -513, 10, -4 }, { 2528, 10, -4 }, { 1935, 10, -4 }, { 676, 10, -4 }, { -2366, 10, -4 }, { -177, 10, -3 }, { -1136, 10, -4 }, { 386, 10, -4 }, { -6402, 10, -4 }, { -404, 10, -4 }, { 3418, 10, -4 }, { -4479, 10, -4 }, { -3272, 10, -4 }, { -2857, 10, -4 }, { 2358, 10, -4 }, { -12952, 10, -4 }, { -11952, 10, -4 }, { -2855, 10, -4 }, { -299, 10, -4 }, { -2256, 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 "0050931800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 41649, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 18413390942853644159", "11471102 20 18408318904299295421", "12032990 46 18337674118025498511", "12346645 6 18343021120591586358", "13571099 22 18411140251072819633", "14251717 144 18410571794871390307", "14252887 29 18408887351568165320", "14325111 11 18409728499881322771", "14576447 43 17984689272009297399", "15442244 35 18340771438228764305", "15536298 74 18413670218522158752", "161256 15 18335979792551417644", "16945 1 18338793545738535308", "18186145 218 17967808349739322191", "20339313 130 18413390921104468658", "20645477 70 18410853261474626303", "20871998 22 18269554940674281686", "21501925 9 18410565167857918810", "23402539 116 14764054620337519113", "23402655 69 18411694401129069973", "2748010 2 18264191548718597484", "3071541 37 18262243325930923724", "449060 62 18339924917359840512", "5104073 3 18410856577552954203", "522135 26 18410013238706234799", "7364860 26 18343301500673630120" } }, { 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 }, { 78, 10, -1 }, { 172, 10, -2 }, { 66, 10, -2 }, { 922, 10, -2 }, { 22, 10, -2 }, { 2, 10, -2 }, { -212, 10, -2 }, { 7, 10, -2 }, { -196, 10, -2 }, { 16, 10, -2 }, { -16, 10, -2 }, { -7, 10, -2 }, { 19, 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 { 516785, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1435, 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, 4, 3 } } } } }, 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 -0.14", "12 0.28", "13 0.5", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "2 -0.53", "22 0.45", "23 0.06", "3 -0.57", "4 0.03", "5 0.08", "6 -0.15", "7 0.08", "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 { 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 { "4", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "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 } } }