PC-Compound ::= { id { id cid 7107 }, 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 { o, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14 }, aid2 { 5, 6, 3, 4, 15, 16, 5, 7, 6, 8, 9, 10, 11, 17, 12, 18, 13, 19, 14, 20, 13, 21, 14, 22, 23, 24 }, order { single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, 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 { { -1, 10, -4 }, { 0, 10, 0 }, { -12495, 10, -4 }, { 12496, 10, -4 }, { -11823, 10, -4 }, { 11822, 10, -4 }, { -25045, 10, -4 }, { 25045, 10, -4 }, { -23527, 10, -4 }, { 23528, 10, -4 }, { -36727, 10, -4 }, { 36727, 10, -4 }, { -35967, 10, -4 }, { 35967, 10, -4 }, { 2, 10, -4 }, { -2, 10, -4 }, { -25771, 10, -4 }, { 25771, 10, -4 }, { -2302, 10, -3 }, { 23021, 10, -4 }, { -46414, 10, -4 }, { 46414, 10, -4 }, { -45059, 10, -4 }, { 4506, 10, -3 } }, y { { -13501, 10, -4 }, { 15781, 10, -4 }, { 748, 10, -3 }, { 748, 10, -3 }, { -6482, 10, -4 }, { -6482, 10, -4 }, { 13716, 10, -4 }, { 13716, 10, -4 }, { -14119, 10, -4 }, { -14119, 10, -4 }, { 6088, 10, -4 }, { 6088, 10, -4 }, { -7824, 10, -4 }, { -7824, 10, -4 }, { 22163, 10, -4 }, { 2215, 10, -3 }, { 24563, 10, -4 }, { 24563, 10, -4 }, { -24975, 10, -4 }, { -24975, 10, -4 }, { 10999, 10, -4 }, { 10999, 10, -4 }, { -13763, 10, -4 }, { -13762, 10, -4 } }, z { { -17, 10, -4 }, { -5, 10, -4 }, { -14, 10, -4 }, { -8, 10, -4 }, { -11, 10, -4 }, { -11, 10, -4 }, { -5, 10, -4 }, { 3, 10, -4 }, { 3, 10, -4 }, { -3, 10, -4 }, { 14, 10, -4 }, { 17, 10, -4 }, { 21, 10, -4 }, { 14, 10, -4 }, { -8926, 10, -4 }, { 8925, 10, -4 }, { -5, 10, -4 }, { 7, 10, -4 }, { 7, 10, -4 }, { -4, 10, -4 }, { 26, 10, -4 }, { 29, 10, -4 }, { 35, 10, -4 }, { 24, 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 "00001BC300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 410288, 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 { 20353, 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 18410852161593707205", "10967382 1 18410575067530786438", "11132069 177 18411694391837398304", "11471102 20 18410851057876399820", "11806522 49 18338231695333619679", "12032990 46 18410579482709739427", "13221675 6 18410573985151496610", "13296908 3 18410576184174856099", "13380535 76 18410855464423525351", "14144814 61 18410856551055129851", "14325111 11 18410856559645278688", "15196674 1 18410855460128194277", "15219456 202 18411981360035010932", "15442244 35 18194965141123847146", "15536298 74 18342739620029733504", "15775835 57 18410860961981371904", "16945 1 18194402190896008648", "17844478 74 18040721350727780981", "18186145 218 18040432170358175734", "18522853 276 18413668015193516456", "193761 8 17617941331223651525", "200 152 18059846286425655797", "20201158 50 18411138021731786739", "20510252 161 18272934890693967929", "20645477 70 18340483383251535991", "21267235 1 18410865360028175330", "21501502 16 18410856563934776356", "21501925 9 18410001144252383202", "221490 88 18336554914305077250", "2334 1 18410575119022817284", "23402539 116 18343291570144642206", "23402655 69 18341046341789454685", "23463225 33 18408886226397574724", "23559900 14 18341608167030987514", "2748010 2 18410855464423142236", "3312278 4 18411984671523426569", "335352 9 18122624946542778237", "474 4 16951980668070789852", "5104073 3 18410573993741393224", "528886 8 18411132537105860274", "53812653 166 18343297106595123400", "57096353 35 18338517563655432868", "69090 78 18342734118166227431", "7364860 26 18269273637369954600", "8809292 202 18261116295920291571", "9709674 26 18411423924915147462" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28224, 10, -2 }, { 662, 10, -2 }, { 174, 10, -2 }, { 61, 10, -2 }, { 0, 10, 0 }, { 4, 10, -2 }, { 0, 10, 0 }, { -29, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 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 { 631323, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1488, 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 { "22", "1 -0.17", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "17 0.15", "18 0.15", "19 0.15", "2 0.29", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "3 -0.14", "4 -0.14", "5 0.08", "6 0.08", "7 -0.15", "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 { 4, 10, -1 } }, { 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 { "4", "1 1 acceptor", "6 1 2 3 4 5 6 rings", "6 3 5 7 9 11 13 rings", "6 4 6 8 10 12 14 rings" } } }, count { heavy-atom 14, 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 } }