PC-Compound ::= { id { id cid 278807 }, 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 }, element { n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17 }, aid2 { 3, 6, 8, 6, 9, 5, 8, 17, 10, 7, 10, 11, 9, 12, 13, 14, 18, 16, 19, 15, 20, 15, 21, 22, 17, 23, 24 }, order { single, single, single, double, single, double, single, double, single, single, single, double, double, single, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { -5019, 10, -4 }, { -6805, 10, -4 }, { 873, 10, -4 }, { -28588, 10, -4 }, { 13483, 10, -4 }, { 1522, 10, -4 }, { 15908, 10, -4 }, { -18444, 10, -4 }, { -19321, 10, -4 }, { 21457, 10, -4 }, { 23986, 10, -4 }, { -32095, 10, -4 }, { 35385, 10, -4 }, { 37846, 10, -4 }, { 43534, 10, -4 }, { -43011, 10, -4 }, { -4071, 10, -3 }, { 19656, 10, -4 }, { -33498, 10, -4 }, { 39989, 10, -4 }, { 44231, 10, -4 }, { 54341, 10, -4 }, { -53137, 10, -4 }, { -49134, 10, -4 } }, y { { 7029, 10, -4 }, { -15241, 10, -4 }, { 19301, 10, -4 }, { 13127, 10, -4 }, { 20038, 10, -4 }, { -5049, 10, -4 }, { -461, 10, -3 }, { 4297, 10, -4 }, { -9572, 10, -4 }, { 8293, 10, -4 }, { -15986, 10, -4 }, { -15321, 10, -4 }, { 9565, 10, -4 }, { -14522, 10, -4 }, { -1782, 10, -4 }, { -6643, 10, -4 }, { 7075, 10, -4 }, { -25951, 10, -4 }, { -26073, 10, -4 }, { 19415, 10, -4 }, { -23308, 10, -4 }, { -679, 10, -4 }, { -10539, 10, -4 }, { 13943, 10, -4 } }, z { { 0, 10, 0 }, { -3, 10, -4 }, { 1, 10, -4 }, { 3, 10, -4 }, { -2, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { -3, 10, -4 }, { -2, 10, -4 }, { 3, 10, -4 }, { -3, 10, -4 }, { -4, 10, -4 }, { 5, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { 4, 10, -4 }, { 6, 10, -4 }, { -5, 10, -4 }, { -7, 10, -4 }, { 7, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { 7, 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 "0004411700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 494322, 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 { 30732, 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 { "10062212 137 18343014497852541447", "10608611 8 18410570708112808625", "10616163 171 18341051933694929943", "10967382 1 18410855451733659366", "11132069 177 18410569574246418520", "11471102 20 18410289224751605990", "11806522 49 18337107972685071695", "12032990 46 18410578374639832066", "13221675 6 18409728473615848226", "13296908 3 18410573985236055054", "14115302 16 17822021925232104838", "14144814 61 18411419513914623539", "15196674 1 18410573985172563140", "15375462 189 18113897113594308098", "15442244 35 18339644442825491416", "15536298 74 18342457058294421736", "16945 1 18194682798305169255", "17804303 29 18411985766935330677", "18186145 218 17821442456607577127", "18522853 276 18341894099450476521", "200 152 18060132163675370367", "20645477 70 18413388713544507006", "21029758 11 18342170068669653169", "21267235 1 18410865351649263310", "21501502 16 18338801229350346085", "21501925 9 18411131450753479898", "221490 88 18263651834131968171", "23402539 116 18271516533404724942", "23402655 69 18412261722625832613", "23463225 33 18410293605586605862", "23559900 14 18340484448915037006", "2748010 2 18410853252536077334", "335352 9 18266741268511092797", "34934 24 18412256259875837750", "4214541 1 18410855434622245025", "474 4 17241617298066667548", "5104073 3 18410856568235012891", "537710 114 18410860970940695148", "69090 78 18342453755396343711", "7364860 26 18269835487822161320", "77779 3 18410294713551148011", "8809292 202 18260552263846101755", "9709674 26 18410862087300350406", "9981440 41 17400075773703146384" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32495, 10, -2 }, { 815, 10, -2 }, { 188, 10, -2 }, { 59, 10, -2 }, { 93, 10, -2 }, { 23, 10, -2 }, { 0, 10, 0 }, { -12, 10, -1 }, { 0, 10, 0 }, { -28, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { -2, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 747973, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1622, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "24", "1 0.51", "10 0.18", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.16", "18 0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "3 -0.2", "4 -0.57", "5 -0.18", "6 0.13", "7 0.05", "8 0.11", "9 0.23" } }, { 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 { 0, 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 4 acceptor", "3 1 2 6 cation", "5 1 2 6 8 9 rings", "6 1 3 5 6 7 10 rings", "6 4 8 9 12 16 17 rings", "6 7 10 11 13 14 15 rings" } } }, count { heavy-atom 17, 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 } }