PC-Compounds ::= { { id { id cid 9415908 }, 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, 36, 37, 38, 39, 40, 41, 42 }, element { s, o, o, o, o, o, o, n, 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, h, h, h, h, h, h, h }, charge { { aid 6, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 22, 23, 23, 24, 25 }, aid2 { 2, 3, 8, 13, 22, 24, 21, 10, 10, 11, 12, 18, 21, 40, 24, 16, 26, 27, 17, 28, 29, 14, 15, 19, 30, 20, 31, 32, 33, 34, 35, 36, 37, 19, 20, 38, 39, 22, 23, 25, 41, 25, 42 }, order { double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { -43884, 10, -4 }, { -46756, 10, -4 }, { -47826, 10, -4 }, { 40779, 10, -4 }, { 18896, 10, -4 }, { 72919, 10, -4 }, { 53306, 10, -4 }, { -50023, 10, -4 }, { 14754, 10, -4 }, { 60373, 10, -4 }, { -49631, 10, -4 }, { -46849, 10, -4 }, { -26373, 10, -4 }, { -20243, 10, -4 }, { -19214, 10, -4 }, { -62345, 10, -4 }, { -57917, 10, -4 }, { 959, 10, -4 }, { -6451, 10, -4 }, { -5422, 10, -4 }, { 22897, 10, -4 }, { 37267, 10, -4 }, { 47577, 10, -4 }, { 54272, 10, -4 }, { 58935, 10, -4 }, { -41001, 10, -4 }, { -48305, 10, -4 }, { -37231, 10, -4 }, { -46173, 10, -4 }, { -25848, 10, -4 }, { -23981, 10, -4 }, { -62171, 10, -4 }, { -71134, 10, -4 }, { -63654, 10, -4 }, { -56263, 10, -4 }, { -67683, 10, -4 }, { -58463, 10, -4 }, { -2299, 10, -4 }, { 23, 10, -3 }, { 19447, 10, -4 }, { 47333, 10, -4 }, { 69219, 10, -4 } }, y { { -679, 10, -4 }, { -13169, 10, -4 }, { 11868, 10, -4 }, { -2759, 10, -4 }, { 24561, 10, -4 }, { -16122, 10, -4 }, { -25666, 10, -4 }, { -138, 10, -3 }, { 1594, 10, -4 }, { -15257, 10, -4 }, { -14473, 10, -4 }, { 9896, 10, -4 }, { 1, 10, -4 }, { 12322, 10, -4 }, { -11806, 10, -4 }, { -22196, 10, -4 }, { 11467, 10, -4 }, { 1059, 10, -4 }, { 12857, 10, -4 }, { -11272, 10, -4 }, { 12958, 10, -4 }, { 10132, 10, -4 }, { 18579, 10, -4 }, { -2699, 10, -4 }, { 10184, 10, -4 }, { -20298, 10, -4 }, { -13428, 10, -4 }, { 8232, 10, -4 }, { 19213, 10, -4 }, { 21607, 10, -4 }, { -21502, 10, -4 }, { -31841, 10, -4 }, { -16651, 10, -4 }, { -24143, 10, -4 }, { 20541, 10, -4 }, { 12367, 10, -4 }, { 3117, 10, -4 }, { 22786, 10, -4 }, { -20545, 10, -4 }, { -7435, 10, -4 }, { 29367, 10, -4 }, { 13217, 10, -4 } }, z { { 10647, 10, -4 }, { 17459, 10, -4 }, { 16784, 10, -4 }, { -779, 10, -4 }, { 71, 10, -3 }, { -3895, 10, -4 }, { -1064, 10, -4 }, { -5453, 10, -4 }, { 2071, 10, -4 }, { -245, 10, -3 }, { -12451, 10, -4 }, { -14581, 10, -4 }, { 808, 10, -3 }, { 6778, 10, -4 }, { 7438, 10, -4 }, { -9571, 10, -4 }, { -2481, 10, -3 }, { 4081, 10, -4 }, { 476, 10, -3 }, { 5421, 10, -4 }, { 518, 10, -4 }, { -1034, 10, -4 }, { -2691, 10, -4 }, { -2374, 10, -4 }, { -3594, 10, -4 }, { -909, 10, -3 }, { -23255, 10, -4 }, { -19547, 10, -4 }, { -887, 10, -3 }, { 7244, 10, -4 }, { 846, 10, -3 }, { -14742, 10, -4 }, { -13031, 10, -4 }, { 1109, 10, -4 }, { -30714, 10, -4 }, { -19928, 10, -4 }, { -31847, 10, -4 }, { 3814, 10, -4 }, { 4914, 10, -4 }, { 1754, 10, -4 }, { -3223, 10, -4 }, { -4968, 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 "008FACE400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 446132, 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 { 50859, 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 11815889051195849094", "10763959 59 17822010917289142796", "12166972 35 18270401710525039481", "12236239 1 18060706091449168760", "12555020 224 18410011048194084875", "12596602 18 16917349225913684650", "12616971 3 17846230998249192585", "12670543 26 18260543411659807861", "12838862 33 18409718562102739266", "13533116 47 18343305877509055632", "13782708 43 17275385400156993678", "13862211 1 18272091608303978250", "14211702 104 18060427935997583238", "14251752 14 17312817161170360928", "14251764 18 18201723955812865976", "14784336 7 18202561795825014882", "14931854 50 17968388828066753986", "15183329 4 18410009918780917510", "15188451 53 15769764763021079805", "16120349 189 14925045083149464063", "17349148 13 17918001597791942769", "17844677 252 16443635699962550037", "17857418 61 18131070428884963278", "18927931 339 17988937694981742585", "190975 80 11095586923255477349", "19489759 90 16660360415918448521", "19958102 18 18333726953060715647", "200 152 17775288287289525049", "20028762 73 18131352986573929870", "20567600 75 18040436594216688790", "21033648 29 17894901984064483329", "21130935 74 17917715686821182810", "21267235 1 18337688438263959226", "21279426 13 18187365402599127842", "21709351 56 18260828220032436597", "21859007 373 17823114801484049148", "22061861 79 18334574646433910398", "2215653 11 18260268555786817450", "22393880 68 18262502789352982653", "23081809 10 17988650704861206072", "23198884 109 17458335356480268167", "23402539 116 17917716803180286081", "23522609 53 17985019039356327928", "23559900 14 18339359776941697088", "23569914 152 17397516746330704159", "3004659 81 18113905949275406888", "312425 54 12895079539173928439", "34797466 226 16371306514015448868", "4015057 19 18340488983894184545", "4098825 35 18335413544595804767", "4340502 62 13686299059258043212", "5104073 3 16630248107842351619", "5283156 175 18059857285974349415", "531348 171 18410849924585256559", "5364581 5 12175326046525495515", "559249 180 18060139830107753495", "59755656 215 17749105561315882426", "59755656 520 18333739018272229203", "7495541 125 16487252201171069288", "90127 26 16878230856322281241" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46818, 10, -2 }, { 1886, 10, -2 }, { 222, 10, -2 }, { 143, 10, -2 }, { 1336, 10, -2 }, { 54, 10, -2 }, { 32, 10, -2 }, { 635, 10, -2 }, { 667, 10, -2 }, { 118, 10, -2 }, { 34, 10, -2 }, { -358, 10, -2 }, { -23, 10, -2 }, { 49, 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 { 972667, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 268, 10, 0 } } } } }, 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 { 1, 15, 4, 11, 27, 21, 16, 26, 31, 3, 29, 32, 18, 13, 8, 12, 19, 14, 34, 24, 28, 6, 33, 7, 20, 30, 9, 10, 23, 5, 22, 2, 17, 25 } } } } }, 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 0.36", "12 0.36", "13 -0.01", "14 -0.15", "15 -0.15", "18 0.12", "19 -0.15", "2 -0.65", "20 -0.15", "21 0.71", "22 0.05", "23 -0.15", "24 0.22", "25 -0.15", "3 -0.65", "30 0.15", "31 0.15", "38 0.15", "39 0.15", "4 -0.28", "40 0.37", "41 0.15", "42 0.15", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.85", "9 -0.55" } }, { 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 { 8, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 9 donor", "5 4 22 23 24 25 rings", "6 13 14 15 18 19 20 rings" } } }, count { heavy-atom 25, 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 } } }