PC-Compound ::= { id { id cid 5583 }, 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, 43, 44, 45, 46, 47, 48, 49, 50 }, element { o, o, o, n, n, n, n, n, c, c, c, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 21, 25, 22, 26, 23, 27, 11, 17, 31, 13, 24, 18, 24, 18, 38, 39, 24, 40, 41, 10, 11, 14, 12, 16, 28, 29, 13, 18, 15, 15, 30, 32, 33, 34, 35, 19, 20, 22, 36, 21, 37, 23, 23, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 47662, 10, -4 }, { 48486, 10, -4 }, { 61896, 10, -4 }, { 6645, 10, -4 }, { -56194, 10, -4 }, { -59352, 10, -4 }, { -41905, 10, -4 }, { -77149, 10, -4 }, { -1598, 10, -3 }, { -24105, 10, -4 }, { -1516, 10, -4 }, { -3767, 10, -3 }, { -43233, 10, -4 }, { -21372, 10, -4 }, { -34872, 10, -4 }, { -17523, 10, -4 }, { 20394, 10, -4 }, { -46333, 10, -4 }, { 27786, 10, -4 }, { 27369, 10, -4 }, { 4122, 10, -3 }, { 41637, 10, -4 }, { 48355, 10, -4 }, { -63549, 10, -4 }, { 49245, 10, -4 }, { 50266, 10, -4 }, { 69796, 10, -4 }, { 1358, 10, -4 }, { 379, 10, -4 }, { -15228, 10, -4 }, { 2163, 10, -4 }, { -38847, 10, -4 }, { -1867, 10, -3 }, { -6664, 10, -4 }, { -21159, 10, -4 }, { 22638, 10, -4 }, { 2218, 10, -3 }, { -39187, 10, -4 }, { -36421, 10, -4 }, { -83091, 10, -4 }, { -80785, 10, -4 }, { 3948, 10, -3 }, { 5462, 10, -3 }, { 55085, 10, -4 }, { 55873, 10, -4 }, { 55964, 10, -4 }, { 40576, 10, -4 }, { 67966, 10, -4 }, { 80335, 10, -4 }, { 67658, 10, -4 } }, y { { 22728, 10, -4 }, { -25156, 10, -4 }, { -995, 10, -4 }, { -1869, 10, -4 }, { -333, 10, -3 }, { -3432, 10, -4 }, { 1178, 10, -4 }, { -813, 10, -3 }, { 6512, 10, -4 }, { 4858, 10, -4 }, { 1004, 10, -3 }, { 1539, 10, -4 }, { -157, 10, -4 }, { 4858, 10, -4 }, { 1558, 10, -4 }, { 6815, 10, -4 }, { -1651, 10, -4 }, { -255, 10, -4 }, { -13614, 10, -4 }, { 1054, 10, -3 }, { 10759, 10, -4 }, { -13396, 10, -4 }, { -121, 10, -3 }, { -4796, 10, -4 }, { 28249, 10, -4 }, { -30926, 10, -4 }, { -716, 10, -4 }, { 15561, 10, -4 }, { 17231, 10, -4 }, { 6064, 10, -4 }, { -10946, 10, -4 }, { 313, 10, -4 }, { -2058, 10, -4 }, { 7778, 10, -4 }, { 15907, 10, -4 }, { -23176, 10, -4 }, { 20077, 10, -4 }, { 10475, 10, -4 }, { -646, 10, -3 }, { -9333, 10, -4 }, { -9259, 10, -4 }, { 30187, 10, -4 }, { 37727, 10, -4 }, { 21515, 10, -4 }, { -24146, 10, -4 }, { -40188, 10, -4 }, { -33307, 10, -4 }, { -9646, 10, -4 }, { -57, 10, -3 }, { 8288, 10, -4 } }, z { { 221, 10, -4 }, { -344, 10, -4 }, { 1562, 10, -4 }, { -4924, 10, -4 }, { -11825, 10, -4 }, { 12064, 10, -4 }, { 26691, 10, -4 }, { -2429, 10, -4 }, { -6961, 10, -4 }, { 421, 10, -3 }, { -5715, 10, -4 }, { 2607, 10, -4 }, { -10177, 10, -4 }, { -19671, 10, -4 }, { -21183, 10, -4 }, { 1754, 10, -3 }, { -3312, 10, -4 }, { 13354, 10, -4 }, { -2612, 10, -4 }, { -2325, 10, -4 }, { -699, 10, -4 }, { -981, 10, -4 }, { -25, 10, -4 }, { -618, 10, -4 }, { 13275, 10, -4 }, { 12577, 10, -4 }, { -10302, 10, -4 }, { -14785, 10, -4 }, { 232, 10, -3 }, { -28556, 10, -4 }, { -5596, 10, -4 }, { -31239, 10, -4 }, { 23812, 10, -4 }, { 17463, 10, -4 }, { 22415, 10, -4 }, { -3357, 10, -4 }, { -2859, 10, -4 }, { 29637, 10, -4 }, { 30457, 10, -4 }, { 5657, 10, -4 }, { -11791, 10, -4 }, { 17827, 10, -4 }, { 12358, 10, -4 }, { 19628, 10, -4 }, { 19088, 10, -4 }, { 11438, 10, -4 }, { 17079, 10, -4 }, { -16362, 10, -4 }, { -7394, 10, -4 }, { -16147, 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 "000015CF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1534762, 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 { 55861, 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 17676481813696012404", "10299344 5 17703792530623645207", "10912923 1 17775563156353105965", "11796584 16 15647062589560217160", "12166972 35 18342740732411205576", "12236239 1 17703792552420546725", "12390115 104 14045202744382081419", "12516196 113 18409448102952342829", "12596602 18 18131635616795946787", "12616971 3 17989198235734030028", "12730499 353 18333168376127169790", "13533116 47 18410012117967807482", "13782708 43 17968093079837396530", "13955234 65 18411408519737219474", "14341114 328 17561367279261625863", "146900 427 18130504227778501072", "14848160 23 17894912923319208347", "14849402 71 17632004369529782640", "14910302 57 16009020631939619299", "15419008 47 17749103409036822533", "15685185 35 17482827158268135032", "17844677 252 18410576162742679252", "17870717 6 16298393422832839275", "19377110 9 17774999085687553138", "19489759 90 15864069862650628061", "19958102 18 15213293102241142403", "21033648 29 18041265626037149884", "21033650 10 14997126826933798668", "21065201 7 16733260149731707468", "21267235 1 18272654532978239020", "21623969 137 18334297548082121998", "21792961 116 17968101881411886942", "22061861 79 18040433269875149695", "23522609 53 17345213253239038505", "23559900 14 16226054443711983605", "239999 70 17458345256427591724", "29717793 49 12973604413710005514", "3178227 256 18408882950424211464", "3383291 50 16805612503839835715", "3411729 13 15481523469631753498", "34797466 226 16877948239131547172", "4073 2 18189336929847935306", "5104073 3 18337383830024141496", "59755656 215 16515400746808990787" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51313, 10, -2 }, { 1936, 10, -2 }, { 2, 10, 0 }, { 17, 10, -1 }, { 385, 10, -2 }, { 5, 10, -1 }, { 36, 10, -2 }, { 412, 10, -2 }, { 109, 10, -2 }, { -548, 10, -2 }, { 82, 10, -2 }, { 22, 10, -1 }, { -21, 10, -2 }, { 17, 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 { 1110822, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2815, 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 { 1, 25, 14, 36, 5, 15, 37, 20, 11, 24, 23, 18, 10, 35, 38, 34, 16, 40, 17, 12, 41, 7, 6, 32, 13, 22, 29, 9, 30, 8, 28, 3, 21, 39, 4, 31, 2, 27, 26, 33, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "35", "1 -0.36", "10 -0.14", "11 0.51", "13 0.31", "14 -0.15", "15 -0.15", "16 0.14", "17 0.1", "18 0.41", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 0.08", "23 0.08", "24 0.72", "25 0.28", "26 0.28", "27 0.28", "3 -0.36", "30 0.15", "31 0.4", "32 0.15", "36 0.15", "37 0.15", "38 0.4", "39 0.4", "4 -0.87", "40 0.4", "41 0.4", "5 -0.62", "6 -0.62", "7 -0.9", "8 -0.9", "9 -0.14" } }, { 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 { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 7 donor", "1 8 donor", "4 5 6 8 24 cation", "6 17 19 20 21 22 23 rings", "6 5 6 12 13 18 24 rings", "6 9 10 12 13 14 15 rings" } } }, count { heavy-atom 27, 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 9 } }