PC-Compound ::= { id { id cid 686300 }, 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, 27, 28, 29, 30, 31 }, element { s, o, n, n, n, c, c, c, c, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18 }, aid2 { 12, 9, 18, 6, 12, 21, 12, 13, 24, 13, 17, 7, 8, 10, 19, 11, 20, 10, 11, 22, 23, 14, 15, 25, 16, 26, 17, 27, 28, 29, 30, 31 }, order { double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, double, single, single, double, 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, 27, 28, 29, 30, 31 }, conformers { { x { { -19983, 10, -4 }, { 49195, 10, -4 }, { 4377, 10, -4 }, { -12633, 10, -4 }, { -35801, 10, -4 }, { 15652, 10, -4 }, { 27279, 10, -4 }, { 15298, 10, -4 }, { 38201, 10, -4 }, { 38554, 10, -4 }, { 26572, 10, -4 }, { -9332, 10, -4 }, { -25235, 10, -4 }, { -25596, 10, -4 }, { -37913, 10, -4 }, { -49176, 10, -4 }, { -47603, 10, -4 }, { 48143, 10, -4 }, { 27686, 10, -4 }, { 688, 10, -3 }, { 6382, 10, -4 }, { 47582, 10, -4 }, { 25686, 10, -4 }, { -5316, 10, -4 }, { -16776, 10, -4 }, { -38736, 10, -4 }, { -58878, 10, -4 }, { -56076, 10, -4 }, { 46455, 10, -4 }, { 40579, 10, -4 }, { 57775, 10, -4 } }, y { { 30025, 10, -4 }, { -12607, 10, -4 }, { 20025, 10, -4 }, { 3697, 10, -4 }, { 3874, 10, -4 }, { 11817, 10, -4 }, { 16223, 10, -4 }, { -795, 10, -4 }, { -4594, 10, -4 }, { 8019, 10, -4 }, { -9001, 10, -4 }, { 17117, 10, -4 }, { -2789, 10, -4 }, { -15493, 10, -4 }, { -2194, 10, -3 }, { -15494, 10, -4 }, { -2707, 10, -4 }, { -25377, 10, -4 }, { 26025, 10, -4 }, { -4317, 10, -4 }, { 29915, 10, -4 }, { 11503, 10, -4 }, { -18587, 10, -4 }, { -2334, 10, -4 }, { -20469, 10, -4 }, { -31968, 10, -4 }, { -20326, 10, -4 }, { 2754, 10, -4 }, { -24431, 10, -4 }, { -3164, 10, -3 }, { -30419, 10, -4 } }, z { { -2311, 10, -4 }, { 1134, 10, -4 }, { -369, 10, -4 }, { 214, 10, -4 }, { -4528, 10, -4 }, { 16, 10, -4 }, { 6335, 10, -4 }, { -5933, 10, -4 }, { 756, 10, -4 }, { 6704, 10, -4 }, { -5564, 10, -4 }, { -315, 10, -4 }, { 418, 10, -4 }, { 5729, 10, -4 }, { 5983, 10, -4 }, { 988, 10, -4 }, { -4112, 10, -4 }, { -5144, 10, -4 }, { 11019, 10, -4 }, { -11812, 10, -4 }, { 98, 10, -3 }, { 11646, 10, -4 }, { -10562, 10, -4 }, { 3801, 10, -4 }, { 9614, 10, -4 }, { 10066, 10, -4 }, { 1085, 10, -4 }, { -8127, 10, -4 }, { -15924, 10, -4 }, { -291, 10, -4 }, { -3848, 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 "000A78DC00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 783458, 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 { 35561, 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 { "11796584 16 17822281427187777931", "12363563 72 18337120041548240275", "12596602 18 15913045490443450923", "12760667 363 18342175536062664207", "13533116 47 18202002178855846595", "13544653 18 18342176708536066401", "14115302 16 17676491691423882863", "14252887 29 18339079414144971840", "14386348 63 18409447028819881779", "14790565 3 17402049397465452236", "14866123 147 18195812869321764393", "15196674 1 18410855477318580491", "15352361 1 18410293618313505443", "15885798 251 18336267937675739945", "1798214 55 9799700289433123963", "1813 80 17458624553397032405", "19141452 34 18270401711052215599", "193927 3 18335710433376749202", "200 152 17989484130363943625", "20261772 1 17917708037067476750", "20281475 54 18410302418675322568", "20374829 77 18334572438768134955", "20403669 9 18341055137824636470", "20645477 70 18335979877954767890", "21250096 35 18341612667750395497", "21279426 13 18336538318888977925", "221490 88 18412544302058166480", "2215653 11 18409440402170777463", "23402539 116 18342168978201471965", "23403322 49 18408604760121763279", "23559900 14 18409160013356770036", "26918003 58 18411694409133357465", "2871803 45 18334009484556650178", "3004659 81 18040433308740728518", "316301 35 18337386050949598794", "3421961 26 18341049738971507200", "38570 142 14260211272578510234", "4214541 1 18410855417310727929", "5104073 3 18200588095528835024", "59755656 215 18262513676931729863", "59755656 520 18050002191282555781", "9709674 26 18411417310649310573" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35347, 10, -2 }, { 1108, 10, -2 }, { 293, 10, -2 }, { 77, 10, -2 }, { 84, 10, -2 }, { 7, 10, -1 }, { 2, 10, -2 }, { -795, 10, -2 }, { 3, 10, -2 }, { -32, 10, -2 }, { -1, 10, -2 }, { 1, 10, -1 }, { -5, 10, -2 }, { 124, 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 { 737497, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2022, 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 "2012.02.08" }, value ivec { 6, 30, 33, 10, 21, 14, 32, 29, 18, 25, 15, 22, 19, 16, 20, 17, 27, 11, 7, 5, 26, 1, 24, 31, 28, 9, 13, 8, 4, 3, 12, 2, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "28", "1 -0.38", "10 -0.15", "11 -0.15", "12 0.5", "13 0.43", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.16", "18 0.28", "19 0.15", "2 -0.36", "20 0.15", "21 0.37", "22 0.15", "23 0.15", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.55", "4 -0.55", "5 -0.62", "6 0.12", "7 -0.15", "8 -0.15", "9 0.08" } }, { 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 { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 5 13 14 15 16 17 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 18, 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 5 } }