PC-Compounds ::= { { id { id cid 5332280 }, 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, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20 }, aid2 { 9, 10, 19, 31, 21, 6, 9, 10, 15, 24, 8, 9, 11, 10, 12, 13, 22, 14, 23, 14, 26, 27, 16, 25, 17, 18, 19, 28, 20, 29, 21, 21, 30 }, order { double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 15, ltop 6, lbottom 25, right 16, rtop 17, rbottom 18, parity same, type planar } }, 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 { { 15885, 10, -4 }, { 15839, 10, -4 }, { -50312, 10, -4 }, { -64117, 10, -4 }, { 12054, 10, -4 }, { -1396, 10, -4 }, { 33105, 10, -4 }, { 33091, 10, -4 }, { 19313, 10, -4 }, { 19291, 10, -4 }, { 44706, 10, -4 }, { 44677, 10, -4 }, { 56561, 10, -4 }, { 56546, 10, -4 }, { -10102, 10, -4 }, { -2345, 10, -3 }, { -3035, 10, -3 }, { -31181, 10, -4 }, { -4374, 10, -3 }, { -44568, 10, -4 }, { -51853, 10, -4 }, { 44734, 10, -4 }, { 44681, 10, -4 }, { -4658, 10, -4 }, { -4988, 10, -4 }, { 65949, 10, -4 }, { 65924, 10, -4 }, { -24677, 10, -4 }, { -25993, 10, -4 }, { -50418, 10, -4 }, { -4368, 10, -3 } }, y { { -23247, 10, -4 }, { 23206, 10, -4 }, { -66, 10, -4 }, { 38, 10, -4 }, { -27, 10, -4 }, { -43, 10, -4 }, { -6968, 10, -4 }, { 6971, 10, -4 }, { -11595, 10, -4 }, { 11561, 10, -4 }, { -14242, 10, -4 }, { 14278, 10, -4 }, { -7018, 10, -4 }, { 7087, 10, -4 }, { -3, 10, -4 }, { 2, 10, -4 }, { -36, 10, -4 }, { 49, 10, -4 }, { -27, 10, -4 }, { 59, 10, -4 }, { 21, 10, -4 }, { -25077, 10, -4 }, { 25113, 10, -4 }, { -71, 10, -4 }, { 28, 10, -4 }, { -12332, 10, -4 }, { 12426, 10, -4 }, { -74, 10, -4 }, { 76, 10, -4 }, { 95, 10, -4 }, { -96, 10, -4 } }, z { { 2863, 10, -4 }, { 2971, 10, -4 }, { 20918, 10, -4 }, { -3423, 10, -4 }, { 3466, 10, -4 }, { 5345, 10, -4 }, { 492, 10, -4 }, { 53, 10, -3 }, { 2419, 10, -4 }, { 2475, 10, -4 }, { -1164, 10, -4 }, { -1091, 10, -4 }, { -2815, 10, -4 }, { -2781, 10, -4 }, { -5104, 10, -4 }, { -4658, 10, -4 }, { 8149, 10, -4 }, { -1697, 10, -3 }, { 8809, 10, -4 }, { -16703, 10, -4 }, { -373, 10, -3 }, { -1196, 10, -4 }, { -107, 10, -3 }, { 14918, 10, -4 }, { -14705, 10, -4 }, { -4153, 10, -4 }, { -4093, 10, -4 }, { 17391, 10, -4 }, { -26507, 10, -4 }, { -25827, 10, -4 }, { 28034, 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 "00515D3800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 576266, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40691, 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 17458623480072069200", "10366900 7 17822002112822131945", "10912923 1 17704352186257970434", "11287383 113 17240205447584299460", "11315181 36 16917347056575027819", "11471102 20 18410008845228952040", "12107183 9 17125660310351185251", "12236239 1 17704356562882386208", "12730499 353 18113337500883411450", "13590594 115 18202287987175835512", "13760787 5 18343301470344978580", "14386348 63 17676206862336241715", "15183329 4 17632861923219597068", "15788980 27 18343861104261881053", "17834072 33 17775563156358315669", "17844677 252 18334296448491392669", "19489759 90 15285357319197254797", "200 152 18272366460441183449", "20612939 158 18341331179820672252", "20645477 70 18336824200228132646", "21033648 144 18200299052144852964", "21033648 29 18114164355281807045", "21033650 10 16198776621004564232", "21267235 1 18341900654240554654", "21623969 137 18334300867843869995", "21641784 216 18188225203972006300", "21792961 116 17967817103447134950", "221357 26 18408878525358189701", "2297311 6 16877665647790438877", "23402539 116 16271927103535350257", "23536379 177 16415482644956873886", "23557571 272 16805321042061978015", "23559900 14 16588025744976656053", "29717793 49 17632579340373419620", "335352 9 18410859876625881142", "34797466 226 16732994110809690038", "3545911 37 17967249797389241975", "4340502 62 16660357091908972642", "542803 24 17632579348746907115", "602551 16 16226337009383235355", "7495541 125 16950569908504781596" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39873, 10, -2 }, { 1487, 10, -2 }, { 144, 10, -2 }, { 119, 10, -2 }, { 606, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { -1, 10, -2 }, { -86, 10, -2 }, { -224, 10, -2 }, { 12, 10, -2 }, { 223, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 885581, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2126, 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, 13, 9, 12, 14, 8, 4, 6, 10, 16, 15, 3, 5, 2, 7, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.57", "10 0.54", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.05", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.14", "21 0.54", "22 0.15", "23 0.15", "24 0.4", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.45", "4 -0.57", "5 -0.1", "6 -0.52", "7 0.09", "8 0.09", "9 0.54" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 22, 10, -1 } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 6 donor", "5 5 7 8 9 10 rings", "6 16 17 18 19 20 21 rings", "6 7 8 11 12 13 14 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }