PC-Compounds ::= { { id { id cid 31041 }, 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 }, element { n, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18 }, aid2 { 11, 16, 17, 3, 4, 5, 19, 9, 10, 20, 6, 21, 22, 7, 23, 24, 8, 25, 26, 8, 27, 28, 29, 30, 11, 31, 32, 12, 13, 33, 34, 14, 35, 15, 36, 18, 37, 18, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 9, bottom 10, below 20, parity any, type tetrahedral } }, 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 }, conformers { { x { { 312, 10, -2 }, { -1546, 10, -3 }, { -1772, 10, -4 }, { -19973, 10, -4 }, { -25824, 10, -4 }, { -33878, 10, -4 }, { -39718, 10, -4 }, { -44132, 10, -4 }, { 8388, 10, -4 }, { 2879, 10, -4 }, { 22075, 10, -4 }, { 10278, 10, -4 }, { -439, 10, -4 }, { 14544, 10, -4 }, { 3825, 10, -4 }, { 44397, 10, -4 }, { 32293, 10, -4 }, { 11317, 10, -4 }, { -14758, 10, -4 }, { -2643, 10, -4 }, { -19963, 10, -4 }, { -13363, 10, -4 }, { -23352, 10, -4 }, { -263, 10, -2 }, { -37033, 10, -4 }, { -33499, 10, -4 }, { -39674, 10, -4 }, { -46962, 10, -4 }, { -53816, 10, -4 }, { -45573, 10, -4 }, { 4894, 10, -4 }, { 8808, 10, -4 }, { 2078, 10, -3 }, { 26356, 10, -4 }, { 12766, 10, -4 }, { -6152, 10, -4 }, { 20325, 10, -4 }, { 1334, 10, -4 }, { 49127, 10, -4 }, { 43647, 10, -4 }, { 51053, 10, -4 }, { 34124, 10, -4 }, { 40608, 10, -4 }, { 23484, 10, -4 }, { 14629, 10, -4 } }, y { { -2225, 10, -3 }, { -5262, 10, -4 }, { -269, 10, -3 }, { -19703, 10, -4 }, { 4729, 10, -4 }, { -22367, 10, -4 }, { 2024, 10, -4 }, { -12363, 10, -4 }, { -13418, 10, -4 }, { 11501, 10, -4 }, { -11955, 10, -4 }, { 13905, 10, -4 }, { 21555, 10, -4 }, { 26917, 10, -4 }, { 34568, 10, -4 }, { -20747, 10, -4 }, { -21692, 10, -4 }, { 37248, 10, -4 }, { -3863, 10, -4 }, { -3753, 10, -4 }, { -21858, 10, -4 }, { -26938, 10, -4 }, { 15, 10, -1 }, { 4276, 10, -4 }, { -32548, 10, -4 }, { -21794, 10, -4 }, { 4001, 10, -4 }, { 8924, 10, -4 }, { -14141, 10, -4 }, { -13919, 10, -4 }, { -23376, 10, -4 }, { -1343, 10, -3 }, { -13034, 10, -4 }, { -202, 10, -3 }, { 6229, 10, -4 }, { 19587, 10, -4 }, { 29019, 10, -4 }, { 42609, 10, -4 }, { -11211, 10, -4 }, { -21344, 10, -4 }, { -28875, 10, -4 }, { -11544, 10, -4 }, { -27976, 10, -4 }, { -25904, 10, -4 }, { 47381, 10, -4 } }, z { { 1918, 10, -4 }, { -1649, 10, -4 }, { 4625, 10, -4 }, { 922, 10, -4 }, { 3669, 10, -4 }, { -4802, 10, -4 }, { -2057, 10, -4 }, { 44, 10, -3 }, { 6, 10, -3 }, { 1728, 10, -4 }, { 6777, 10, -4 }, { -9673, 10, -4 }, { 10584, 10, -4 }, { -12332, 10, -4 }, { 7924, 10, -4 }, { 8066, 10, -4 }, { -12667, 10, -4 }, { -3534, 10, -4 }, { -12537, 10, -4 }, { 15544, 10, -4 }, { 11679, 10, -4 }, { -3935, 10, -4 }, { 845, 10, -4 }, { 14621, 10, -4 }, { -2249, 10, -4 }, { -15751, 10, -4 }, { -12849, 10, -4 }, { 242, 10, -3 }, { -4371, 10, -4 }, { 11202, 10, -4 }, { 2995, 10, -4 }, { -1086, 10, -3 }, { 17622, 10, -4 }, { 5057, 10, -4 }, { -16904, 10, -4 }, { 19604, 10, -4 }, { -21283, 10, -4 }, { 14787, 10, -4 }, { 5447, 10, -4 }, { 18982, 10, -4 }, { 495, 10, -3 }, { -16384, 10, -4 }, { -16101, 10, -4 }, { -17604, 10, -4 }, { -5609, 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 "0000794100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 460478, 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 { 15223, 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 { "11045515 52 18187645748031088316", "11265709 11 18410016494418175578", "11578080 2 17459728398667792556", "11833330 49 18192710051365083336", "12173636 292 17330833518322346292", "12532896 13 17116351221944866484", "12553582 1 18266757808435982678", "12730499 353 17905056098949166587", "12788726 201 18119257168708816098", "13004483 165 18192700155623816026", "13134695 92 18272072916643534781", "13294875 104 17913487127713421256", "13681431 1 18410300241369165378", "13955234 65 18194123151698752219", "14178000 15 18412543223514914561", "14181834 199 18261115230942111716", "14790565 3 17691131426576477928", "14955137 171 18194990473120729083", "15042514 8 18049725113913889235", "15442244 35 18411702084577428121", "15502722 9 18120657087312625143", "17357779 13 18126263273484755076", "1813 80 18339649949052984974", "19591789 44 16683173838705902791", "20028762 73 15891676773984726242", "20097449 115 18410285878893039114", "20510252 161 17982162314973128570", "20559304 39 18268989959074449609", "20567600 347 17688869061121326978", "20600515 1 18271247105800619347", "20671657 1 18340207522123660827", "20671657 53 18410009918675727731", "21041028 32 18411702054375714793", "21304303 282 16747006081062146140", "21501502 16 18268431403268438123", "21524375 3 17621889007543491309", "22112679 90 18052285940914194464", "221490 88 18262806310054484675", "23366157 5 18043243741865287947", "23402539 116 18265886965431155266", "23419403 2 18054476215347985240", "23557571 272 18268146457953092086", "23559900 14 18340192107655327859", "3071541 158 18335697239268688951", "3071541 250 18411145752878530931", "3091708 16 9428527162908152272", "312423 11 18270406122020772651", "314173 41 18410580578101129355", "43471831 8 17689712386745540067", "4409770 3 17756409479308833349", "458136 41 17903652018025519225", "6138700 20 18266466576285281212", "6443956 14 18410289242047760040", "6992083 37 18198354965631874059", "7364860 26 18267865167015935619", "81228 2 18122074100055415626", "84936 182 18053106404322067497", "9709674 26 18191583258390620291", "9981440 41 17616807077895835681" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36545, 10, -2 }, { 667, 10, -2 }, { 444, 10, -2 }, { 105, 10, -2 }, { 329, 10, -2 }, { 343, 10, -2 }, { 13, 10, -2 }, { -688, 10, -2 }, { 15, 10, -2 }, { -378, 10, -2 }, { 15, 10, -2 }, { -65, 10, -2 }, { 22, 10, -2 }, { -66, 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 { 743732, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2108, 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, 27, 23, 25, 26, 20, 15, 9, 10, 4, 8, 18, 21, 2, 5, 3, 7, 14, 19, 12, 24, 11, 6, 13, 16, 22, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.81", "10 -0.14", "11 0.27", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.27", "17 0.27", "18 -0.15", "3 0.14", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "45 0.15" } }, { 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 { 62, 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 { "3", "1 1 cation", "6 10 12 13 14 15 18 rings", "6 2 4 5 6 7 8 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }