PC-Compound ::= { id { id cid 579429 }, 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 }, element { s, f, 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, 1, 2, 3, 4, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20 }, aid2 { 11, 13, 21, 15, 13, 15, 30, 14, 7, 8, 22, 23, 9, 24, 25, 10, 26, 27, 11, 28, 29, 11, 12, 13, 14, 16, 17, 18, 19, 31, 20, 32, 21, 33, 21, 34 }, order { single, single, single, double, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, conformers { { x { { 17875, 10, -4 }, { -67117, 10, -4 }, { -9809, 10, -4 }, { -41, 10, -2 }, { 10104, 10, -4 }, { 56633, 10, -4 }, { 57718, 10, -4 }, { 43907, 10, -4 }, { 45888, 10, -4 }, { 31902, 10, -4 }, { 33003, 10, -4 }, { 1824, 10, -3 }, { 9579, 10, -4 }, { 13747, 10, -4 }, { -13175, 10, -4 }, { -27415, 10, -4 }, { -36845, 10, -4 }, { -3108, 10, -3 }, { -50322, 10, -4 }, { -44556, 10, -4 }, { -54177, 10, -4 }, { 56574, 10, -4 }, { 65426, 10, -4 }, { 58052, 10, -4 }, { 671, 10, -2 }, { 424, 10, -2 }, { 45249, 10, -4 }, { 45747, 10, -4 }, { 47235, 10, -4 }, { -7711, 10, -4 }, { -34002, 10, -4 }, { -23932, 10, -4 }, { -57816, 10, -4 }, { -47573, 10, -4 } }, y { { 19509, 10, -4 }, { 8329, 10, -4 }, { -15903, 10, -4 }, { 5472, 10, -4 }, { -29882, 10, -4 }, { -3889, 10, -4 }, { 10769, 10, -4 }, { -10543, 10, -4 }, { 19165, 10, -4 }, { -1743, 10, -4 }, { 11796, 10, -4 }, { -5737, 10, -4 }, { 4824, 10, -4 }, { -19073, 10, -4 }, { -4735, 10, -4 }, { -1288, 10, -4 }, { -7537, 10, -4 }, { 8136, 10, -4 }, { -4273, 10, -4 }, { 11403, 10, -4 }, { 5199, 10, -4 }, { -4306, 10, -4 }, { -9491, 10, -4 }, { 11158, 10, -4 }, { 15108, 10, -4 }, { -20127, 10, -4 }, { -12675, 10, -4 }, { 28793, 10, -4 }, { 21217, 10, -4 }, { 1495, 10, -3 }, { -14899, 10, -4 }, { 12961, 10, -4 }, { -9093, 10, -4 }, { 18725, 10, -4 } }, z { { 2753, 10, -4 }, { -2801, 10, -4 }, { 715, 10, -3 }, { -339, 10, -4 }, { -6755, 10, -4 }, { 2836, 10, -4 }, { -1616, 10, -4 }, { -2638, 10, -4 }, { 3463, 10, -4 }, { -1008, 10, -4 }, { 1542, 10, -4 }, { -2058, 10, -4 }, { -212, 10, -4 }, { -4652, 10, -4 }, { 3283, 10, -4 }, { 1677, 10, -4 }, { 9668, 10, -4 }, { -779, 10, -3 }, { 8147, 10, -4 }, { -931, 10, -3 }, { -134, 10, -3 }, { 13804, 10, -4 }, { -538, 10, -4 }, { -12581, 10, -4 }, { 2021, 10, -4 }, { 2458, 10, -4 }, { -13316, 10, -4 }, { -1769, 10, -4 }, { 14155, 10, -4 }, { -1043, 10, -4 }, { 17132, 10, -4 }, { -14387, 10, -4 }, { 14356, 10, -4 }, { -16742, 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 "0008D76500000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 458234, 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 { 30506, 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 18114740551167570336", "10411042 1 17836650717467133574", "10906281 52 18265636353941409448", "11471102 20 18342176665396346528", "11578080 2 16986016076499536698", "12011746 2 18341621417068204436", "12236239 1 16988846064019239903", "12403259 415 18260542320722563348", "12730499 353 18410017619815833651", "12838862 33 18342160190846259152", "13402501 40 18334011687970117405", "13533116 47 17274827913819022598", "13631057 29 17773866688086646471", "14341114 176 18260834808000578553", "15196674 1 18411138082067128674", "15375358 24 18335423465189620931", "15788980 27 18411135852788977148", "1813 80 12396572984490783042", "19489759 90 17095522903145384473", "200 152 17918273134583556513", "20645477 56 18186801370904713605", "20645477 70 18271526403392727366", "21033648 29 18337098059837593664", "21054139 6 17917136299758972967", "21236236 1 18270116954314711823", "21267235 1 18411989027585635086", "21279426 13 18264768749230906844", "21709351 56 18338793515594325103", "221357 26 18342172246018008373", "23402539 116 18187079585521354727", "23557571 272 17386288688411847741", "23559900 14 18409445916323508785", "29717793 49 17275110505080970492", "3004659 81 18040716931881588754", "335352 9 18413390943607908150", "351380 180 18335420183750184705", "3545911 37 18335139787142568173", "38695281 34 18201719543937889903", "4072396 5 18410283688992676178", "4073 2 17967820486842232130", "42630746 31 18202285780036722910", "4325135 7 18272367616489188247", "5104073 3 18408887368684809547", "542803 24 17132119043515970113", "59755656 215 18334859381185433495", "8272917 22 18272654506454171647", "9999458 23 18186521025557279454" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41291, 10, -2 }, { 1426, 10, -2 }, { 203, 10, -2 }, { 84, 10, -2 }, { 718, 10, -2 }, { 76, 10, -2 }, { 1, 10, -2 }, { -436, 10, -2 }, { 11, 10, -2 }, { -157, 10, -2 }, { -22, 10, -2 }, { 54, 10, -2 }, { 4, 10, -2 }, { 104, 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 { 887316, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2286, 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 { 3, 4, 5, 2, 6, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "24", "1 -0.08", "10 -0.18", "11 -0.14", "12 0.02", "13 0.1", "14 0.54", "15 0.54", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 0.19", "3 -0.57", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.49", "5 -0.56", "8 0.18", "9 0.18" } }, { 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 { 38, 10, -1 } }, { 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 { "6", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "5 1 10 11 12 13 rings", "6 16 17 18 19 20 21 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 21, 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 3 } }