PC-Compounds ::= { { id { id cid 57483582 }, 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 { s, f, f, f, o, o, o, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h }, charge { { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 5, 6, 7, 16, 16, 16, 16, 10, 10, 11, 12, 10, 13, 14, 15, 17, 18, 13, 19, 20, 21, 22, 23, 24, 25, 26 }, order { single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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, 25, 26 }, conformers { { x { { 12549, 10, -4 }, { 2926, 10, -3 }, { 26996, 10, -4 }, { 38212, 10, -4 }, { 2358, 10, -4 }, { 11314, 10, -4 }, { 12321, 10, -4 }, { -21149, 10, -4 }, { -16227, 10, -4 }, { -11072, 10, -4 }, { -19841, 10, -4 }, { -32935, 10, -4 }, { -29817, 10, -4 }, { -8652, 10, -4 }, { -20619, 10, -4 }, { 27303, 10, -4 }, { -27807, 10, -4 }, { -10326, 10, -4 }, { -42006, 10, -4 }, { -35438, 10, -4 }, { -55, 10, -2 }, { 136, 10, -4 }, { -14846, 10, -4 }, { -13162, 10, -4 }, { -18956, 10, -4 }, { -30462, 10, -4 } }, y { { -3778, 10, -4 }, { -7193, 10, -4 }, { 13471, 10, -4 }, { -747, 10, -4 }, { 883, 10, -4 }, { 5048, 10, -4 }, { -18209, 10, -4 }, { -5157, 10, -4 }, { 15483, 10, -4 }, { 3614, 10, -4 }, { -19198, 10, -4 }, { 121, 10, -3 }, { 1428, 10, -3 }, { 27725, 10, -4 }, { -28039, 10, -4 }, { 608, 10, -4 }, { -21859, 10, -4 }, { -20814, 10, -4 }, { -4523, 10, -4 }, { 23001, 10, -4 }, { 2857, 10, -3 }, { 27586, 10, -4 }, { 36336, 10, -4 }, { -25106, 10, -4 }, { -38513, 10, -4 }, { -27239, 10, -4 } }, z { { 5897, 10, -4 }, { -13604, 10, -4 }, { -6947, 10, -4 }, { 5218, 10, -4 }, { -581, 10, -3 }, { 17322, 10, -4 }, { 7186, 10, -4 }, { -3861, 10, -4 }, { 52, 10, -4 }, { -3313, 10, -4 }, { -7188, 10, -4 }, { -797, 10, -4 }, { 168, 10, -3 }, { 17, 10, -2 }, { 5165, 10, -4 }, { -27, 10, -2 }, { -14229, 10, -4 }, { -12359, 10, -4 }, { -812, 10, -4 }, { 4419, 10, -4 }, { 12132, 10, -4 }, { -48, 10, -2 }, { -962, 10, -4 }, { 12605, 10, -4 }, { 2483, 10, -4 }, { 9891, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036D213E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 97324, 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 { 20313, 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 { "12932764 1 17530675507193682068", "13538477 17 18260540121836197715", "15076042 46 18193271897612162219", "15279307 12 18259981539870116307", "15309172 13 18265903462658554065", "15775835 57 18269835324602445449", "16945 1 18409449150401811669", "19868273 325 18339637944814188189", "20279233 1 17346595287814927478", "20510252 161 18201157629414250753", "20645476 183 18261109621888876783", "20871998 184 18272656787614783167", "20871999 31 18337663209383391655", "22802520 49 18272660072889990466", "23402539 116 18341036450347656412", "23557571 272 18272374225968940360", "23559900 14 18201154370193163506", "2748010 2 18052804025797276449", "81228 2 18341880940224472019" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28373, 10, -2 }, { 534, 10, -2 }, { 258, 10, -2 }, { 1, 10, 0 }, { 276, 10, -2 }, { 27, 10, -2 }, { -13, 10, -2 }, { 11, 10, -2 }, { 51, 10, -2 }, { -198, 10, -2 }, { -27, 10, -2 }, { 52, 10, -2 }, { 13, 10, -2 }, { -12, 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 { 568598, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1706, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 22, 23, 20, 2, 12, 18, 19, 3, 16, 8, 15, 13, 21, 17, 9, 14, 7, 11, 5, 6, 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 { "17", "1 1.38", "10 0.9", "11 0.51", "12 0.2", "13 0.2", "14 0.51", "16 1.13", "19 0.15", "2 -0.34", "20 0.15", "3 -0.34", "4 -0.34", "5 -0.28", "6 -0.65", "7 -0.65", "8 -0.76", "9 -0.76" } }, { 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 { 4, 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 6 acceptor", "1 7 acceptor", "3 8 9 10 cation", "5 8 9 10 12 13 rings" } } }, count { heavy-atom 16, 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 } } }