PC-Compound ::= { id { id cid 4977597 }, 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, 51, 52, 53, 54, 55 }, element { o, o, o, o, n, n, c, c, c, c, 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, h, h, h }, charge { { aid 2, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 29 }, aid2 { 14, 22, 16, 20, 28, 29, 7, 8, 11, 30, 9, 10, 12, 9, 31, 32, 10, 33, 34, 35, 36, 37, 38, 13, 39, 40, 15, 41, 42, 14, 16, 17, 43, 44, 45, 18, 19, 20, 19, 46, 47, 21, 22, 23, 48, 24, 25, 26, 49, 27, 50, 28, 51, 28, 52, 53, 54, 55 }, order { single, single, single, double, 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, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, 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, 51, 52, 53, 54, 55 }, conformers { { x { { -3181, 10, -4 }, { -34938, 10, -4 }, { 24751, 10, -4 }, { 70518, 10, -4 }, { -36789, 10, -4 }, { -46148, 10, -4 }, { -46873, 10, -4 }, { -27831, 10, -4 }, { -5493, 10, -3 }, { -36424, 10, -4 }, { -28933, 10, -4 }, { -54028, 10, -4 }, { -19295, 10, -4 }, { -6318, 10, -4 }, { -63371, 10, -4 }, { -23069, 10, -4 }, { 2849, 10, -4 }, { -13895, 10, -4 }, { -911, 10, -4 }, { 16495, 10, -4 }, { 19536, 10, -4 }, { 9624, 10, -4 }, { 32877, 10, -4 }, { 35895, 10, -4 }, { 42559, 10, -4 }, { 48536, 10, -4 }, { 55199, 10, -4 }, { 58187, 10, -4 }, { 7991, 10, -3 }, { -42076, 10, -4 }, { -53397, 10, -4 }, { -41404, 10, -4 }, { -21941, 10, -4 }, { -21439, 10, -4 }, { -61823, 10, -4 }, { -6099, 10, -3 }, { -41507, 10, -4 }, { -29767, 10, -4 }, { -23824, 10, -4 }, { -36182, 10, -4 }, { -59793, 10, -4 }, { -47246, 10, -4 }, { -72005, 10, -4 }, { -67344, 10, -4 }, { -58174, 10, -4 }, { -16602, 10, -4 }, { 6079, 10, -4 }, { 10685, 10, -4 }, { 28483, 10, -4 }, { 40376, 10, -4 }, { 50806, 10, -4 }, { 6222, 10, -3 }, { 76516, 10, -4 }, { 82349, 10, -4 }, { 89163, 10, -4 } }, y { { -1955, 10, -4 }, { -35491, 10, -4 }, { -2193, 10, -3 }, { 20619, 10, -4 }, { -791, 10, -4 }, { 25252, 10, -4 }, { 6713, 10, -4 }, { 8691, 10, -4 }, { 15977, 10, -4 }, { 179, 10, -2 }, { -10638, 10, -4 }, { 34348, 10, -4 }, { -1873, 10, -3 }, { -13936, 10, -4 }, { 4282, 10, -3 }, { -30863, 10, -4 }, { -21251, 10, -4 }, { -38184, 10, -4 }, { -33406, 10, -4 }, { -15967, 10, -4 }, { -3034, 10, -4 }, { 2763, 10, -4 }, { 3152, 10, -4 }, { 12205, 10, -4 }, { -1, 10, -3 }, { 18069, 10, -4 }, { 5854, 10, -4 }, { 14894, 10, -4 }, { 16927, 10, -4 }, { -6236, 10, -4 }, { -705, 10, -4 }, { 12248, 10, -4 }, { 14389, 10, -4 }, { 2963, 10, -4 }, { 2134, 10, -3 }, { 10035, 10, -4 }, { 12049, 10, -4 }, { 24976, 10, -4 }, { -4993, 10, -4 }, { -16985, 10, -4 }, { 28958, 10, -4 }, { 41161, 10, -4 }, { 37171, 10, -4 }, { 51044, 10, -4 }, { 47281, 10, -4 }, { -4768, 10, -3 }, { -39252, 10, -4 }, { 12139, 10, -4 }, { 14778, 10, -4 }, { -7047, 10, -4 }, { 25103, 10, -4 }, { 2941, 10, -4 }, { 19962, 10, -4 }, { 626, 10, -3 }, { 22417, 10, -4 } }, z { { -9427, 10, -4 }, { -1097, 10, -4 }, { 12608, 10, -4 }, { 167, 10, -3 }, { -5346, 10, -4 }, { 2626, 10, -4 }, { -13675, 10, -4 }, { 222, 10, -3 }, { -4626, 10, -4 }, { 10819, 10, -4 }, { -13532, 10, -4 }, { 10936, 10, -4 }, { -5346, 10, -4 }, { -3541, 10, -4 }, { 2465, 10, -4 }, { 408, 10, -4 }, { 4002, 10, -4 }, { 7954, 10, -4 }, { 9781, 10, -4 }, { 5815, 10, -4 }, { -908, 10, -4 }, { -7844, 10, -4 }, { -228, 10, -4 }, { 9966, 10, -4 }, { -9784, 10, -4 }, { 10603, 10, -4 }, { -9146, 10, -4 }, { 1047, 10, -4 }, { -8418, 10, -4 }, { 1614, 10, -4 }, { -18399, 10, -4 }, { -21397, 10, -4 }, { -5044, 10, -4 }, { 8962, 10, -4 }, { -11222, 10, -4 }, { 2343, 10, -4 }, { 18601, 10, -4 }, { 15908, 10, -4 }, { -21436, 10, -4 }, { -18769, 10, -4 }, { 18559, 10, -4 }, { 16223, 10, -4 }, { -1177, 10, -4 }, { 8521, 10, -4 }, { -6083, 10, -4 }, { 1255, 10, -3 }, { 15695, 10, -4 }, { -13164, 10, -4 }, { 17495, 10, -4 }, { -17784, 10, -4 }, { 18568, 10, -4 }, { -16884, 10, -4 }, { -1838, 10, -3 }, { -7934, 10, -4 }, { -6383, 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 "004BF3BD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 989961, 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 { 50777, 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 { "10050765 1 18410856542608646306", "10411042 1 17689154934715137911", "10937287 8 18339078186322440643", "11135609 187 18262507101890993093", "11135609 201 18271816675295975441", "1200032 147 18261116214389772952", "12107183 9 18262222328047018602", "12390115 104 18335422395510883006", "13140716 1 18187917335862124395", "13540713 5 18263907904467501859", "13782708 43 8142096347246399764", "14068700 675 17901381513714292951", "14251764 75 18339082567183970233", "14739800 52 18127948941169729752", "14790565 3 18265051340730231253", "14849402 71 17977665303931760723", "14931854 50 18130494276381870613", "15198563 99 17771609416505413879", "15238133 3 18129084668035552962", "15439362 3 18267871566543950958", "15475509 8 17839464380248720566", "15513586 35 17026019607251635821", "16120349 189 18262794069630014373", "16126227 98 18411144645056933305", "17844677 252 18193842780765928524", "18603816 31 13046219550648681777", "18608769 82 18339927134000958275", "19304152 47 18261682472180622729", "20739085 24 17896887547144101078", "21133410 62 18270975531605131905", "21236236 1 18263360455388057702", "21279426 13 18341901792612830926", "21424621 283 18411420587730579812", "21756936 100 18413389851963671119", "21796203 349 17541677010072845330", "23522609 53 17677344926202955740", "23559900 14 18336263557383961774", "23569914 152 17270339578594918596", "23569914 2 17199908367991701192", "23845131 108 18262242102203010683", "283562 15 18263075686367272467", "2838139 119 18131624608446906236", "354706 132 18410858767443650716", "38570 142 18340496551478463879", "397830 11 11025794349747407670", "4073 2 18337393846599642174", "4144715 1 18120099631366102576", "437795 171 17685774619101499781", "44802255 64 17203047508290676780", "4516262 110 18337103459281339509", "474 4 18122341282040322043", "5104073 3 18040426707692922138", "5283173 99 18270682081990047432", "531348 171 17988644129588244038", "57527295 17 18130777989041752390", "57634706 229 18340785770640171897", "59755656 520 18334855013588678950", "633830 44 18198336265524024719", "636775 72 18269268144698068744", "7288768 16 18186523185635965155", "7808743 9 18410290319783812665", "9896288 288 18261961859059507563" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56337, 10, -2 }, { 1662, 10, -2 }, { 486, 10, -2 }, { 119, 10, -2 }, { 1628, 10, -2 }, { 125, 10, -2 }, { 3, 10, -2 }, { -231, 10, -1 }, { 165, 10, -2 }, { -772, 10, -2 }, { -174, 10, -2 }, { -7, 10, -2 }, { -3, 10, -2 }, { -124, 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 { 1219417, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3085, 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, 10, 21, 16, 4, 26, 18, 27, 28, 20, 29, 17, 7, 22, 30, 19, 11, 13, 31, 23, 15, 8, 5, 3, 9, 12, 24, 14, 25, 6, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "36", "1 -0.16", "10 0.27", "11 0.65", "12 0.27", "13 -0.14", "14 0.08", "16 -0.17", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.83", "20 0.47", "21 -0.01", "22 -0.07", "23 0.03", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "29 0.28", "3 -0.57", "30 0.45", "4 -0.36", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.96", "50 0.15", "51 0.15", "52 0.15", "6 -0.81", "7 0.5", "8 0.5", "9 0.27" } }, { 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 "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 cation", "6 1 14 17 20 21 22 rings", "6 13 14 16 17 18 19 rings", "6 23 24 25 26 27 28 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 29, 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 } }