PC-Compound ::= { id { id cid 1541373 }, 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, 32, 33, 34, 35 }, element { cl, s, o, o, n, n, c, c, c, 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, 4, 5, 5, 6, 6, 6, 7, 7, 7, 9, 10, 10, 11, 12, 12, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 21, 22, 22, 22 }, aid2 { 20, 8, 11, 15, 21, 15, 8, 10, 9, 27, 28, 8, 9, 12, 11, 13, 14, 15, 13, 23, 24, 16, 17, 18, 25, 19, 26, 20, 29, 20, 30, 22, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, double, 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, 32, 33, 34, 35 }, conformers { { x { { 75888, 10, -4 }, { -15076, 10, -4 }, { -50883, 10, -4 }, { -44723, 10, -4 }, { 9629, 10, -4 }, { -32109, 10, -4 }, { -9474, 10, -4 }, { -3594, 10, -4 }, { -23753, 10, -4 }, { 17448, 10, -4 }, { -28092, 10, -4 }, { -752, 10, -4 }, { 12973, 10, -4 }, { 31627, 10, -4 }, { -41431, 10, -4 }, { 38486, 10, -4 }, { 38478, 10, -4 }, { 52168, 10, -4 }, { 52162, 10, -4 }, { 59008, 10, -4 }, { -64656, 10, -4 }, { -73323, 10, -4 }, { -4563, 10, -4 }, { 19842, 10, -4 }, { 33303, 10, -4 }, { 33288, 10, -4 }, { -2873, 10, -3 }, { -42223, 10, -4 }, { 57373, 10, -4 }, { 57359, 10, -4 }, { -66726, 10, -4 }, { -66725, 10, -4 }, { -83935, 10, -4 }, { -71208, 10, -4 }, { -71207, 10, -4 } }, y { { 7173, 10, -4 }, { 16513, 10, -4 }, { 488, 10, -4 }, { 22579, 10, -4 }, { 66, 10, -2 }, { -18328, 10, -4 }, { -8703, 10, -4 }, { 3903, 10, -4 }, { -7648, 10, -4 }, { -4407, 10, -4 }, { 5427, 10, -4 }, { -19778, 10, -4 }, { -17498, 10, -4 }, { -1592, 10, -4 }, { 10552, 10, -4 }, { -24, 10, -3 }, { -233, 10, -4 }, { 2467, 10, -4 }, { 2476, 10, -4 }, { 3827, 10, -4 }, { 4417, 10, -4 }, { -7996, 10, -4 }, { -29948, 10, -4 }, { -25907, 10, -4 }, { -1264, 10, -4 }, { -1251, 10, -4 }, { -27906, 10, -4 }, { -17448, 10, -4 }, { 3495, 10, -4 }, { 351, 10, -3 }, { 10398, 10, -4 }, { 10393, 10, -4 }, { -5359, 10, -4 }, { -1417, 10, -3 }, { -14167, 10, -4 } }, z { { 18, 10, -4 }, { -1, 10, -3 }, { 5, 10, -4 }, { 0, 10, 0 }, { -12, 10, -4 }, { 6, 10, -4 }, { -1, 10, -4 }, { -9, 10, -4 }, { 0, 10, 0 }, { -8, 10, -4 }, { -4, 10, -4 }, { 2, 10, -4 }, { -2, 10, -4 }, { -4, 10, -4 }, { 4, 10, -4 }, { -12081, 10, -4 }, { 12078, 10, -4 }, { -12078, 10, -4 }, { 12083, 10, -4 }, { 4, 10, -4 }, { 4, 10, -4 }, { 7, 10, -4 }, { 7, 10, -4 }, { 1, 10, -4 }, { -21587, 10, -4 }, { 2158, 10, -3 }, { 9, 10, -4 }, { 6, 10, -4 }, { -21565, 10, -4 }, { 21574, 10, -4 }, { 8945, 10, -4 }, { -894, 10, -3 }, { 7, 10, -4 }, { -8785, 10, -4 }, { 8802, 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 "001784FD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 521956, 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 { 35597, 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 { "10 15 18261111893504661457", "10354089 29 17095243618870922588", "10411042 1 17834113422381665391", "10591671 39 18408609162542096837", "106641 1 17530968011541017729", "10670039 82 18264501598413545588", "11646440 116 18059862778673201161", "11724838 91 17968096442907247126", "11963148 33 18335133228828916635", "12236239 1 17894629275811570042", "12390115 104 18058459703426671673", "12403259 415 17988638644946051218", "12516196 113 18060419123098789553", "12730499 353 17703793600429490406", "12838862 33 18337936949108391933", "12916748 109 18272652324885046176", "13533116 47 18338792313368070218", "14123256 10 18409167714702188581", "14251764 18 17894630365994752454", "14251764 46 18113618988596901911", "15131766 46 15721666751782035750", "15196674 1 18266459815615899111", "16087824 20 18411979145435586549", "18335252 98 18343588451681233535", "18608769 82 18341614867006233795", "200 152 14477247055113315514", "20281389 69 18333729109366068640", "20645477 70 16486982739666070758", "21033648 29 17845075429124552690", "21150785 3 17132396128814402373", "21267235 1 18412269454358126007", "21792961 116 17703519822756425078", "220451 1 13614238170231262229", "221357 26 16845855672545032528", "22224240 67 18186800296561724058", "23198884 109 16271930407035029395", "23402539 116 18413102888224387254", "23536379 177 15863785089207631621", "23559900 14 18272376352447172638", "23569917 315 18334299734168521018", "26918003 58 14707213214454835468", "335352 9 18410855498782939316", "3472631 163 18335709386064255308", "34797466 226 17775010111064092508", "34934 24 18411132502989052647", "350125 39 18409166645176567765", "3545911 37 18272370862518885163", "4325135 7 18334013895841393791", "4340502 62 16443348658644764907", "5104073 3 18265055722161252875", "542803 24 17749111080185203852", "5486654 2 18411700997560545859", "5758199 1 18342462521883219251", "59682541 35 18408890668074163547", "59755656 215 18343587330161961078", "59755656 520 18409160026426658854" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43677, 10, -2 }, { 179, 10, -1 }, { 162, 10, -2 }, { 88, 10, -2 }, { 121, 10, -2 }, { 15, 10, -2 }, { 0, 10, 0 }, { -383, 10, -2 }, { 1, 10, -2 }, { 169, 10, -2 }, { 0, 10, 0 }, { -126, 10, -2 }, { -3, 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 { 937098, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2455, 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 { 1, 14, 15, 8, 17, 18, 7, 16, 10, 11, 4, 13, 5, 3, 9, 12, 2, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "27", "1 -0.18", "10 0.31", "11 -0.05", "12 -0.15", "13 -0.15", "15 0.81", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.08", "20 0.18", "21 0.28", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.4", "28 0.4", "29 0.15", "3 -0.43", "30 0.15", "4 -0.57", "5 -0.57", "6 -0.88", "8 0.3", "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 { 4, 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 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "5 2 7 8 9 11 rings", "6 14 16 17 18 19 20 rings", "6 5 7 8 10 12 13 rings" } } }, count { heavy-atom 22, 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 2 } }