PC-Compounds ::= { { id { id cid 49712030 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22 }, aid2 { 14, 6, 7, 25, 9, 11, 27, 10, 14, 28, 9, 13, 12, 14, 8, 15, 12, 16, 10, 23, 24, 13, 17, 26, 18, 19, 29, 20, 30, 21, 31, 22, 32, 20, 33, 34, 22, 35, 36 }, order { double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 4173, 10, -4 }, { 29357, 10, -4 }, { -29202, 10, -4 }, { -628, 10, -4 }, { -30919, 10, -4 }, { 20342, 10, -4 }, { 40526, 10, -4 }, { 38476, 10, -4 }, { -24587, 10, -4 }, { -13546, 10, -4 }, { -39175, 10, -4 }, { 25701, 10, -4 }, { -40058, 10, -4 }, { 7726, 10, -4 }, { 52167, 10, -4 }, { 48521, 10, -4 }, { -47255, 10, -4 }, { -49506, 10, -4 }, { 61994, 10, -4 }, { 6022, 10, -3 }, { -56602, 10, -4 }, { -57725, 10, -4 }, { -1335, 10, -3 }, { -15224, 10, -4 }, { 28036, 10, -4 }, { 21152, 10, -4 }, { -25865, 10, -4 }, { 2391, 10, -4 }, { 53555, 10, -4 }, { 47269, 10, -4 }, { -46366, 10, -4 }, { -50456, 10, -4 }, { 71158, 10, -4 }, { 68003, 10, -4 }, { -63115, 10, -4 }, { -65087, 10, -4 } }, y { { -2075, 10, -3 }, { -7477, 10, -4 }, { 593, 10, -4 }, { -12545, 10, -4 }, { -12249, 10, -4 }, { -7082, 10, -4 }, { -83, 10, -4 }, { 517, 10, -3 }, { -10399, 10, -4 }, { -18883, 10, -4 }, { 6211, 10, -4 }, { 67, 10, -3 }, { -1987, 10, -4 }, { -13782, 10, -4 }, { 2333, 10, -4 }, { 13235, 10, -4 }, { 17416, 10, -4 }, { 1025, 10, -4 }, { 10357, 10, -4 }, { 15734, 10, -4 }, { 20265, 10, -4 }, { 12228, 10, -4 }, { -28545, 10, -4 }, { -20747, 10, -4 }, { -12466, 10, -4 }, { 301, 10, -3 }, { 3998, 10, -4 }, { -6783, 10, -4 }, { -1847, 10, -4 }, { 17491, 10, -4 }, { 23637, 10, -4 }, { -5157, 10, -4 }, { 12428, 10, -4 }, { 21946, 10, -4 }, { 28901, 10, -4 }, { 14697, 10, -4 } }, z { { -9964, 10, -4 }, { -10183, 10, -4 }, { 1363, 10, -3 }, { 11186, 10, -4 }, { -443, 10, -3 }, { 114, 10, -4 }, { -7004, 10, -4 }, { 5773, 10, -4 }, { 6937, 10, -4 }, { 12551, 10, -4 }, { 6079, 10, -4 }, { 10138, 10, -4 }, { -5139, 10, -4 }, { -125, 10, -4 }, { -14385, 10, -4 }, { 11482, 10, -4 }, { 804, 10, -3 }, { -15095, 10, -4 }, { -8517, 10, -4 }, { 4216, 10, -4 }, { -1968, 10, -4 }, { -13338, 10, -4 }, { 7399, 10, -4 }, { 23211, 10, -4 }, { -18875, 10, -4 }, { 19667, 10, -4 }, { 22551, 10, -4 }, { 18972, 10, -4 }, { -24298, 10, -4 }, { 21397, 10, -4 }, { 16873, 10, -4 }, { -23965, 10, -4 }, { -13984, 10, -4 }, { 8569, 10, -4 }, { -868, 10, -4 }, { -20944, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F68B9E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 354624, 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 { 50945, 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 16008755705824977429", "10319688 45 17610074725403174355", "10319926 262 13696151726945629043", "10498660 4 18343865510961578569", "105312 117 18410858788760088638", "10763959 59 18409171030559944204", "10928967 22 10951763041357967877", "11089746 13 18343297085605369114", "11796584 16 10663283080598341168", "12596602 18 14996286924293544469", "12633257 1 17023183859362499222", "12892183 10 14345788314882259235", "13103583 49 12685091454210859031", "13690498 29 16772936143316891719", "14123256 34 10735876200722787292", "1420 369 10231751193440207361", "14216079 64 9943801184728568521", "14251764 30 10159699105265711164", "14341114 176 13839982210007899542", "14528608 73 17989201542684813237", "14950920 106 13767935632439935685", "15003188 100 18059850722620957544", "15183329 4 17346602945577981876", "15188451 53 11602835613951744449", "15238133 3 17676772058916462972", "15348495 7 13262685849851852412", "16993427 108 14781833891031753337", "16994733 274 17968931965499705677", "17780758 139 11674873390678005911", "17870717 6 15410890744005924245", "1813 80 10663816403530303827", "190975 80 8358247121620230372", "193927 3 10807929384177241027", "20281389 69 18040716982724935504", "21033648 29 18113627784690164802", "21054139 6 13901917696048549980", "21298829 104 18262234409837981997", "21307412 95 14045441360086439029", "21401589 2 18113626668641986643", "21403212 168 11170181027169750887", "21623969 137 11891327665080433168", "21637258 2 11672060835132648779", "21774942 28 17988642926976276048", "22393880 68 17489297607617620215", "22950370 63 9151172086178998482", "229767 44 11819290957231765065", "23198884 109 18060420197061847869", "23402539 116 14333143969933767626", "23522609 53 10518864598685715370", "23559900 14 15194988488348692267", "270888 7 18260827047606643357", "2748736 6 18187361021580122525", "2767999 5 18187359930642228021", "2838139 119 18413101740909118680", "3004659 81 14476956779184138939", "312425 54 12107782982711565981", "312425 83 17344358743978408677", "351380 3 11600004357960472973", "3862424 121 15336833250145238365", "4259306 186 13758355557493513943", "5104073 3 17530684290444286987", "543368 44 18411978041027903349", "5924683 9 14851900200533266889", "59682541 52 17417530198702282278", "636775 8 7853033692770302712", "7495541 125 9367348116068773146", "7970288 3 11599996657290333645" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42696, 10, -2 }, { 1698, 10, -2 }, { 192, 10, -2 }, { 144, 10, -2 }, { 315, 10, -2 }, { 1, 10, -1 }, { 13, 10, -2 }, { -1214, 10, -2 }, { 364, 10, -2 }, { -118, 10, -2 }, { -22, 10, -2 }, { -9, 10, -2 }, { -2, 10, -2 }, { 62, 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 { 956781, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2278, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 16, 12, 50, 31, 45, 11, 38, 46, 39, 42, 37, 47, 29, 32, 48, 40, 49, 8, 43, 34, 51, 33, 52, 20, 15, 3, 24, 36, 13, 2, 22, 18, 14, 27, 23, 4, 41, 26, 28, 35, 7, 21, 6, 44, 25, 9, 17, 5, 10, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.57", "10 0.48", "11 -0.15", "12 -0.15", "13 0.23", "14 0.71", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.03", "20 -0.15", "21 -0.15", "22 -0.15", "25 0.27", "26 0.15", "27 0.27", "28 0.37", "29 0.15", "3 0.03", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.73", "5 -0.57", "6 -0.24", "7 -0.15", "9 0.01" } }, { 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 { 4, 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 1 acceptor", "1 2 cation", "1 2 donor", "1 3 donor", "1 4 donor", "3 3 5 9 cation", "5 2 6 7 8 12 rings", "5 3 5 9 11 13 rings", "6 11 13 17 18 21 22 rings", "6 7 8 15 16 19 20 rings" } } }, count { heavy-atom 22, 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 11 } } }