PC-Compound ::= { id { id cid 10257 }, 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 { o, n, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15 }, aid2 { 12, 31, 7, 13, 14, 8, 9, 21, 5, 7, 16, 17, 6, 9, 8, 10, 18, 19, 11, 20, 12, 22, 15, 23, 15, 24, 25, 26, 27, 28, 29, 30 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, 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, 25, 26, 27, 28, 29, 30, 31 }, conformers { { x { { 26626, 10, -4 }, { -38639, 10, -4 }, { 13468, 10, -4 }, { -16724, 10, -4 }, { -3299, 10, -4 }, { 8317, 10, -4 }, { -25544, 10, -4 }, { 18692, 10, -4 }, { 184, 10, -4 }, { 11009, 10, -4 }, { 31677, 10, -4 }, { 23949, 10, -4 }, { -46605, 10, -4 }, { -37221, 10, -4 }, { 3411, 10, -3 }, { -21768, 10, -4 }, { -15257, 10, -4 }, { -26818, 10, -4 }, { -2033, 10, -3 }, { -5582, 10, -4 }, { 1869, 10, -3 }, { 3107, 10, -4 }, { 39593, 10, -4 }, { -47877, 10, -4 }, { -42022, 10, -4 }, { -56666, 10, -4 }, { -4696, 10, -3 }, { -30436, 10, -4 }, { -33885, 10, -4 }, { 44116, 10, -4 }, { 18493, 10, -4 } }, y { { 29208, 10, -4 }, { 2745, 10, -4 }, { -2399, 10, -3 }, { -5574, 10, -4 }, { -10462, 10, -4 }, { -2523, 10, -4 }, { -2332, 10, -4 }, { -11253, 10, -4 }, { -23613, 10, -4 }, { 11295, 10, -4 }, { -6839, 10, -4 }, { 15856, 10, -4 }, { 6156, 10, -4 }, { 14413, 10, -4 }, { 6912, 10, -4 }, { -13072, 10, -4 }, { 3213, 10, -4 }, { -11483, 10, -4 }, { 4887, 10, -4 }, { -32741, 10, -4 }, { -32397, 10, -4 }, { 18303, 10, -4 }, { -13795, 10, -4 }, { -261, 10, -3 }, { 14163, 10, -4 }, { 9356, 10, -4 }, { 19221, 10, -4 }, { 21964, 10, -4 }, { 11605, 10, -4 }, { 1061, 10, -3 }, { 33958, 10, -4 } }, z { { 388, 10, -4 }, { -399, 10, -4 }, { -1229, 10, -4 }, { 7852, 10, -4 }, { 4118, 10, -4 }, { 1988, 10, -4 }, { -4347, 10, -4 }, { -1351, 10, -4 }, { 2063, 10, -4 }, { 2584, 10, -4 }, { -4135, 10, -4 }, { -176, 10, -4 }, { -12195, 10, -4 }, { 8323, 10, -4 }, { -3483, 10, -4 }, { 14094, 10, -4 }, { 14224, 10, -4 }, { -10278, 10, -4 }, { -10787, 10, -4 }, { 2637, 10, -4 }, { -3278, 10, -4 }, { 5143, 10, -4 }, { -671, 10, -3 }, { -18645, 10, -4 }, { -18115, 10, -4 }, { -9261, 10, -4 }, { 9871, 10, -4 }, { 4184, 10, -4 }, { 1836, 10, -3 }, { -56, 10, -2 }, { 2816, 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 "0000281100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 269582, 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 { 30538, 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 { "10608611 8 18336550541674675699", "10980938 120 18338797814703763035", "11471102 20 18410009901437518062", "11796584 16 14548467855644839196", "12654215 9 18335423443841287494", "12730499 353 18261115149912953715", "13922767 16 18409445886622279730", "14250199 8 18339921524615180165", "14251717 144 18411978027351502863", "14415576 193 18410577283855217621", "14911166 2 18339935856984357166", "15279308 100 18265343974406347900", "15442244 35 17909272381905772473", "16945 1 18341066172049066562", "17134986 127 18337669818916079710", "18186145 218 18412832382208989357", "20606313 2 18410010996728135422", "20645477 70 18340202973827647823", "21499 59 18410570729935551503", "21524375 3 18334573581150483315", "21639500 275 18410004416927772415", "22096605 113 18410290320195145723", "22289505 5 18191293880578743557", "22892500 29 18335415746858953814", "231179 274 17894624834008381437", "23402655 69 18342173332865767357", "23559900 14 18200606916603305980", "23598291 2 17843402878301471863", "25 1 18408890615696051562", "2748010 2 18124050171822337122", "3060560 45 18341891861925853774", "4072396 5 18263629711435947642", "43658 37 18268420403429938169", "474 4 18409447003256007713", "7832392 63 17837215878937607553", "84936 182 18130785689411679768" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29286, 10, -2 }, { 732, 10, -2 }, { 243, 10, -2 }, { 85, 10, -2 }, { 764, 10, -2 }, { 2, 10, -1 }, { 6, 10, -2 }, { 363, 10, -2 }, { 171, 10, -2 }, { -185, 10, -2 }, { -18, 10, -2 }, { 7, 10, -1 }, { 8, 10, -2 }, { 3, 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 { 621177, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1671, 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, 6, 8, 9, 3, 10, 5, 2, 4, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "20", "1 -0.53", "10 -0.15", "11 -0.15", "12 0.08", "13 0.27", "14 0.27", "15 -0.15", "2 -0.81", "20 0.15", "21 0.27", "22 0.15", "23 0.15", "3 0.03", "30 0.15", "31 0.45", "4 0.18", "5 -0.18", "7 0.27", "8 -0.15", "9 -0.3" } }, { 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 "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "6", "1 1 donor", "1 2 cation", "1 3 cation", "1 3 donor", "5 3 5 6 8 9 rings", "6 6 8 10 11 12 15 rings" } } }, count { heavy-atom 15, 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 8 } }