PC-Compounds ::= { { id { id cid 3136342 }, 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 }, element { s, o, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 6, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 19, 19, 20, 21 }, aid2 { 3, 4, 9, 11, 17, 20, 18, 10, 10, 12, 18, 26, 29, 30, 20, 13, 14, 15, 16, 15, 22, 16, 23, 24, 25, 18, 19, 21, 27, 21, 28 }, order { double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 54653, 10, -4 }, { -30843, 10, -4 }, { 60079, 10, -4 }, { 58179, 10, -4 }, { -7744, 10, -4 }, { -63609, 10, -4 }, { -44208, 10, -4 }, { -4469, 10, -4 }, { 58259, 10, -4 }, { -50952, 10, -4 }, { 3725, 10, -3 }, { 9441, 10, -4 }, { 31223, 10, -4 }, { 2937, 10, -3 }, { 17319, 10, -4 }, { 15465, 10, -4 }, { -26909, 10, -4 }, { -12359, 10, -4 }, { -37017, 10, -4 }, { -44419, 10, -4 }, { -48708, 10, -4 }, { 37178, 10, -4 }, { 3385, 10, -3 }, { 13486, 10, -4 }, { 9446, 10, -4 }, { -9495, 10, -4 }, { -36433, 10, -4 }, { -58963, 10, -4 }, { 62798, 10, -4 }, { 61478, 10, -4 } }, y { { -3512, 10, -4 }, { -2318, 10, -4 }, { 8611, 10, -4 }, { -16508, 10, -4 }, { 2413, 10, -3 }, { -14539, 10, -4 }, { -24811, 10, -4 }, { 1061, 10, -4 }, { -3518, 10, -4 }, { -14091, 10, -4 }, { -2168, 10, -4 }, { -17, 10, -4 }, { 10412, 10, -4 }, { -13674, 10, -4 }, { 11488, 10, -4 }, { -12598, 10, -4 }, { 10452, 10, -4 }, { 12741, 10, -4 }, { 19293, 10, -4 }, { -1753, 10, -4 }, { 11317, 10, -4 }, { 19498, 10, -4 }, { -2357, 10, -3 }, { 21586, 10, -4 }, { -21646, 10, -4 }, { -7791, 10, -4 }, { 30081, 10, -4 }, { 14738, 10, -4 }, { 4831, 10, -4 }, { -12334, 10, -4 } }, z { { 97, 10, -3 }, { -95, 10, -4 }, { 6942, 10, -4 }, { 6515, 10, -4 }, { 32, 10, -4 }, { 118, 10, -4 }, { 44, 10, -4 }, { -234, 10, -4 }, { -15732, 10, -4 }, { 48, 10, -4 }, { 617, 10, -4 }, { 52, 10, -4 }, { 672, 10, -4 }, { 279, 10, -4 }, { 39, 10, -3 }, { -4, 10, -4 }, { -156, 10, -4 }, { -234, 10, -4 }, { -136, 10, -4 }, { -32, 10, -4 }, { -56, 10, -4 }, { 867, 10, -4 }, { 164, 10, -4 }, { 44, 10, -3 }, { -282, 10, -4 }, { -413, 10, -4 }, { -175, 10, -4 }, { -17, 10, -4 }, { -19633, 10, -4 }, { -19911, 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 "002FDB5600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 327173, 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 { 55934, 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 18271231820940571320", "10595046 47 18334014978030980620", "10616163 171 18412263930898795351", "11287383 113 18343300366802173144", "11315181 36 18412826885009962585", "11488393 25 17130444380107486830", "11524674 6 16988842783181665647", "11963148 33 18411132520417842462", "12107183 9 17544190480720799633", "12166972 35 18040721376592940012", "12236239 1 18113337492271981436", "12616971 3 17386018251469802813", "12730499 353 17704072898490583086", "13167823 11 18409164402813125731", "13288520 33 18410575102787219733", "13740256 8 18411701010698635905", "13862211 1 18335700529435261746", "13911882 115 17917439708890960526", "1420 363 18273216399972147406", "14251732 16 18412823625198213800", "14429380 30 18123465248985872807", "14461889 52 18339917225753740266", "15196674 1 18410572877071111280", "15352361 1 18410292540893658787", "17834072 33 18333453136231745876", "17844677 252 18413394236898862256", "18222031 100 17676486151238194828", "18681886 176 18410291432860902216", "18927931 339 18410580600160950335", "200 152 18343018874097136057", "20028762 73 18342454867798693990", "21054139 6 18113897178040189202", "21150785 3 18334304188786915940", "21267235 1 18410863178611790559", "21709351 56 18113896057011312837", "220451 1 18261681372130086816", "2297311 6 18201728327082355620", "23035841 295 18409731742481456595", "23081809 10 17822014177390502080", "23402539 116 18261388927495795677", "23522609 53 18118153331922963780", "23559900 14 18339632430361653585", "26918003 58 18272084968379737561", "3004659 81 18114176462899693397", "335352 9 18410009936957923037", "34797466 226 17703796946583495236", "3545911 37 18411699851210615589", "4073 2 18259990374480441019", "4214541 1 18410573959951664889", "4325135 7 18260832609172281294", "465052 167 18273216374919807654", "474229 33 18412823581900491502", "5104073 3 18271802389459094160", "542803 24 17313109622631379140", "559249 180 18335698322243980181", "67856867 119 18261395602007427388", "7062679 117 18408325488510644343", "7495541 125 18202559605465663416", "9709674 26 18408892815167953435" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38586, 10, -2 }, { 1581, 10, -2 }, { 206, 10, -2 }, { 72, 10, -2 }, { 23, 10, -1 }, { 24, 10, -2 }, { 13, 10, -2 }, { 539, 10, -2 }, { 1, 10, -1 }, { -22, 10, -1 }, { -9, 10, -2 }, { 82, 10, -2 }, { 2, 10, -2 }, { 4, 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 { 819468, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2159, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 8, 3, 6, 1, 7, 4, 5 } } } } }, 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 1.45", "10 0.96", "11 -0.01", "12 0.12", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.05", "18 0.71", "19 -0.15", "2 -0.28", "20 0.22", "21 -0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.37", "27 0.15", "28 0.15", "29 0.42", "3 -0.65", "30 0.42", "4 -0.65", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.55", "9 -0.98" } }, { 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 { 5, 10, 0 } }, { 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 2 17 19 20 21 rings", "6 11 12 13 14 15 16 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 2 } } }