PC-Compound ::= { id { id cid 1399423 }, 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 { br, f, f, f, o, o, o, 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 }, charge { { aid 6, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 16, 18, 19, 19, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 27, 22, 22, 22, 11, 18, 15, 17, 9, 13, 14, 30, 10, 28, 29, 11, 15, 12, 17, 19, 31, 32, 33, 34, 35, 36, 20, 17, 18, 21, 22, 20, 37, 38, 23, 24, 25, 39, 26, 40, 27, 41, 27, 42 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, 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, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { -71122, 10, -4 }, { -21512, 10, -4 }, { -4625, 10, -4 }, { -3447, 10, -4 }, { 11404, 10, -4 }, { 52389, 10, -4 }, { -8965, 10, -4 }, { 33161, 10, -4 }, { 38735, 10, -4 }, { 32104, 10, -4 }, { 18183, 10, -4 }, { 11789, 10, -4 }, { 39326, 10, -4 }, { 33901, 10, -4 }, { 3958, 10, -3 }, { -9883, 10, -4 }, { -2875, 10, -4 }, { -2463, 10, -4 }, { 19233, 10, -4 }, { 33151, 10, -4 }, { -24428, 10, -4 }, { -8071, 10, -4 }, { -32029, 10, -4 }, { -30701, 10, -4 }, { -45954, 10, -4 }, { -44626, 10, -4 }, { -52254, 10, -4 }, { 3721, 10, -3 }, { 49514, 10, -4 }, { 23202, 10, -4 }, { 3795, 10, -3 }, { 49938, 10, -4 }, { 34085, 10, -4 }, { 4436, 10, -3 }, { 27709, 10, -4 }, { 29993, 10, -4 }, { 14402, 10, -4 }, { 38752, 10, -4 }, { -27265, 10, -4 }, { -24891, 10, -4 }, { -51751, 10, -4 }, { -49377, 10, -4 } }, y { { -2617, 10, -4 }, { 20604, 10, -4 }, { 26165, 10, -4 }, { 28863, 10, -4 }, { 6969, 10, -4 }, { -15843, 10, -4 }, { -2783, 10, -3 }, { 19618, 10, -4 }, { 8991, 10, -4 }, { -4336, 10, -4 }, { -4867, 10, -4 }, { -17072, 10, -4 }, { 3313, 10, -3 }, { 16049, 10, -4 }, { -16067, 10, -4 }, { -4222, 10, -4 }, { -17329, 10, -4 }, { 6918, 10, -4 }, { -28855, 10, -4 }, { -28308, 10, -4 }, { -3824, 10, -4 }, { 208, 10, -2 }, { -5083, 10, -4 }, { -2202, 10, -4 }, { -472, 10, -3 }, { -1837, 10, -4 }, { -3096, 10, -4 }, { 12186, 10, -4 }, { 888, 10, -3 }, { 20753, 10, -4 }, { 35446, 10, -4 }, { 32681, 10, -4 }, { 40508, 10, -4 }, { 1419, 10, -3 }, { 7296, 10, -4 }, { 2452, 10, -3 }, { -38478, 10, -4 }, { -3761, 10, -3 }, { -6358, 10, -4 }, { -1212, 10, -4 }, { -5718, 10, -4 }, { -569, 10, -4 } }, z { { -2689, 10, -4 }, { 2958, 10, -4 }, { 15573, 10, -4 }, { -6027, 10, -4 }, { 3091, 10, -4 }, { 2498, 10, -4 }, { -229, 10, -3 }, { -3934, 10, -4 }, { 4813, 10, -4 }, { 2816, 10, -4 }, { 1998, 10, -4 }, { 156, 10, -4 }, { -1285, 10, -4 }, { -18573, 10, -4 }, { 1778, 10, -4 }, { 522, 10, -4 }, { -675, 10, -4 }, { 2305, 10, -4 }, { -888, 10, -4 }, { -7, 10, -3 }, { -236, 10, -4 }, { 3715, 10, -4 }, { 11375, 10, -4 }, { -12576, 10, -4 }, { 10646, 10, -4 }, { -13305, 10, -4 }, { -1694, 10, -4 }, { 15199, 10, -4 }, { 2896, 10, -4 }, { -1675, 10, -4 }, { 9309, 10, -4 }, { -3871, 10, -4 }, { -7416, 10, -4 }, { -21169, 10, -4 }, { -20607, 10, -4 }, { -24284, 10, -4 }, { -2331, 10, -4 }, { -91, 10, -3 }, { 21065, 10, -4 }, { -21713, 10, -4 }, { 19786, 10, -4 }, { -22999, 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 "00155A7F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 881087, 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 { 40622, 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 { "10090160 65 18334849541505236858", "10411042 1 18050284769981478234", "10498660 4 18267030646734172924", "10967382 1 18411418449168909498", "1100329 8 18410008866614799986", "11135609 187 18267298931851006425", "12166972 35 18040155089090778886", "12236239 1 17704349970936067027", "12403259 226 18191020097903946036", "12788726 201 17846512429807017873", "12838862 33 18267287893890635096", "13140716 1 18338516460403349138", "13224815 77 18412548678054659297", "13583140 156 17240749679838435266", "14787075 74 18189054351507968451", "14790565 3 17760657261968109684", "15196674 1 18340204090413214297", "15230672 131 17404849836908600976", "15475509 35 14189304728905491757", "15961568 22 16515973669618309068", "16945 1 18411140212724478298", "17349148 13 18336540530290888890", "17492 89 18053661374084419111", "17844677 252 18335986376783599389", "17980427 26 17485620943982883533", "1813 80 18201449034423388983", "19784866 34 18267302230084819652", "200 152 18341605967596411659", "20715895 44 18116417168744574141", "20739085 24 18265075586031854241", "21033650 10 15984286074475359770", "21267235 1 18341615867359197254", "21641784 216 18189914031766187228", "21792934 111 18341037546102699041", "22149856 69 18340779221384783939", "23175994 123 18261394430113617405", "23558518 356 18120384159125570689", "23559900 14 18335135367347252146", "25147074 1 18270132209595123840", "2748010 2 17908984301607438174", "3004659 81 18260544506850094530", "312423 11 18269850730418014394", "335352 9 18411138039650524302", "34797466 226 16732990851161393439", "34934 24 18268145538328508420", "350125 39 18339083692412407256", "5283173 99 17970339331196822853", "59755656 215 18409732876869872020", "70251023 43 18268150846966790915", "7164475 11 18340769221888658276", "9709674 26 18339084761427098042" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 51718, 10, -2 }, { 1176, 10, -2 }, { 332, 10, -2 }, { 108, 10, -2 }, { 1329, 10, -2 }, { 84, 10, -2 }, { 19, 10, -2 }, { -71, 10, -2 }, { 11, 10, -1 }, { -47, 10, -1 }, { 1, 10, -2 }, { 41, 10, -2 }, { 39, 10, -2 }, { -53, 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 { 1123109, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2904, 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 "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "34", "1 -0.11", "10 -0.14", "11 0.08", "12 0.09", "13 0.5", "14 0.5", "15 -0.17", "16 -0.01", "17 0.47", "18 -0.06", "19 -0.15", "2 -0.34", "20 -0.15", "21 0.03", "22 1.16", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.11", "3 -0.34", "30 0.45", "37 0.15", "38 0.15", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "5 -0.16", "6 -0.83", "7 -0.57", "8 -0.96", "9 0.65" } }, { 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 { 4, 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 { "8", "1 1 hydrophobe", "1 5 acceptor", "1 7 acceptor", "1 8 cation", "1 8 donor", "6 10 11 12 15 19 20 rings", "6 21 23 24 25 26 27 rings", "6 5 11 12 16 17 18 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 1 } }