PC-Compounds ::= { { id { id cid 6872 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16 }, aid2 { 7, 27, 6, 5, 6, 17, 6, 7, 8, 9, 10, 11, 12, 18, 14, 19, 15, 20, 13, 21, 13, 22, 23, 16, 24, 16, 25, 26 }, order { single, single, double, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { -25172, 10, -4 }, { -1404, 10, -4 }, { 6472, 10, -4 }, { -17196, 10, -4 }, { 20536, 10, -4 }, { -3471, 10, -4 }, { -27591, 10, -4 }, { -19885, 10, -4 }, { 2582, 10, -3 }, { 28679, 10, -4 }, { -40674, 10, -4 }, { -32968, 10, -4 }, { -43361, 10, -4 }, { 39667, 10, -4 }, { 42528, 10, -4 }, { 48022, 10, -4 }, { 3549, 10, -4 }, { -12183, 10, -4 }, { 20046, 10, -4 }, { 24506, 10, -4 }, { -48871, 10, -4 }, { -3508, 10, -3 }, { -5355, 10, -3 }, { 4396, 10, -3 }, { 49035, 10, -4 }, { 58804, 10, -4 }, { -33567, 10, -4 } }, y { { 2161, 10, -3 }, { 16477, 10, -4 }, { -4757, 10, -4 }, { -106, 10, -4 }, { -3076, 10, -4 }, { 4693, 10, -4 }, { 8494, 10, -4 }, { -13495, 10, -4 }, { 9266, 10, -4 }, { -13815, 10, -4 }, { 3702, 10, -4 }, { -18283, 10, -4 }, { -9686, 10, -4 }, { 10922, 10, -4 }, { -12157, 10, -4 }, { 211, 10, -4 }, { -14027, 10, -4 }, { -20464, 10, -4 }, { 18019, 10, -4 }, { -2349, 10, -3 }, { 10289, 10, -4 }, { -28686, 10, -4 }, { -13412, 10, -4 }, { 20548, 10, -4 }, { -20497, 10, -4 }, { 15, 10, -2 }, { 25981, 10, -4 } }, z { { -5259, 10, -4 }, { 5177, 10, -4 }, { -953, 10, -4 }, { 109, 10, -3 }, { -742, 10, -4 }, { 1896, 10, -4 }, { -2457, 10, -4 }, { 3935, 10, -4 }, { 2637, 10, -4 }, { -3911, 10, -4 }, { -3161, 10, -4 }, { 3232, 10, -4 }, { -315, 10, -4 }, { 2848, 10, -4 }, { -3698, 10, -4 }, { -318, 10, -4 }, { -3933, 10, -4 }, { 711, 10, -3 }, { 5205, 10, -4 }, { -6555, 10, -4 }, { -5904, 10, -4 }, { 5532, 10, -4 }, { -84, 10, -3 }, { 5478, 10, -4 }, { -6162, 10, -4 }, { -153, 10, -4 }, { -7503, 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 "00001AD800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 52525, 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 { 25371, 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 { "10014705 185 18113052718924158309", "10608611 8 18411415107568535944", "10616163 171 18411139142782080759", "10680689 15 18187654582625867777", "11615757 297 17274825778681920642", "12032990 46 18413392046364729730", "13167823 11 18187361009022086322", "13296908 3 18413108363880427874", "14252887 29 17203336598254698414", "15196674 1 18411982463846887242", "15219456 202 18341894095287338894", "15375358 24 18412262843712822246", "15961568 22 17749953400998963700", "17834074 16 18411419518299397902", "17870717 6 18339373975871319663", "18186145 218 18040711454922495470", "19141452 34 18272374226269926007", "1986462 14 18334296444016563893", "200 152 17847059982281024827", "20279233 1 18411705387185972882", "20281475 54 18340775960987303123", "20510252 161 18413108334068988185", "20645477 56 18261675861882595165", "20645477 70 18131352964903518166", "21065201 7 18186796959482826874", "21079973 296 18336265729566580210", "21267235 1 18411146839405348334", "221490 88 18337397161649659042", "22485316 2 18342175587322826786", "23402539 116 18187356644981495863", "23402655 69 18342740706767209844", "23557571 272 18411423881928356604", "23559900 14 18411415073424900010", "26918003 58 18412822482515204490", "2871803 45 18408601465718459874", "3268164 11 17385996269879604799", "3545911 37 18410294705214349596", "4028521 119 18114173108456337053", "4214541 1 18410293575411207828", "4921388 177 16733275637368193451", "5104073 3 18341331111253748514", "542803 24 13830132806205087010", "559249 180 18116707413976015674", "573450 72 17968646142976010666", "69090 78 18341610429830198375", "77779 3 18411139134365517862", "8809292 202 18335706069642633715", "9709674 26 18411424990140915894" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31255, 10, -2 }, { 993, 10, -2 }, { 179, 10, -2 }, { 69, 10, -2 }, { 346, 10, -2 }, { 15, 10, -2 }, { 0, 10, 0 }, { -161, 10, -2 }, { -6, 10, -1 }, { -69, 10, -2 }, { -2, 10, -2 }, { -2, 10, -2 }, { 0, 10, 0 }, { 75, 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 { 677198, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1698, 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 { 2, 5, 1, 3, 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 { "27", "1 -0.53", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.37", "18 0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.45", "3 -0.55", "4 0.09", "5 0.12", "6 0.54", "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 { "5", "1 1 donor", "1 2 acceptor", "1 3 donor", "6 4 7 8 11 12 13 rings", "6 5 9 10 14 15 16 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 7 } } }