PC-Compounds ::= { { id { id cid 60153404 }, 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 }, element { i, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 9, 11, 6, 8, 11, 14, 17, 6, 7, 19, 20, 21, 22, 8, 9, 10, 12, 13, 23, 14, 13, 24, 25, 15, 16, 26, 18, 27, 18, 28, 29 }, order { single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 48946, 10, -4 }, { -979, 10, -3 }, { 754, 10, -4 }, { -26342, 10, -4 }, { 14464, 10, -4 }, { 157, 10, -4 }, { 22499, 10, -4 }, { 14322, 10, -4 }, { 36319, 10, -4 }, { 19846, 10, -4 }, { -10078, 10, -4 }, { 4196, 10, -3 }, { 33778, 10, -4 }, { -23435, 10, -4 }, { -32151, 10, -4 }, { -44653, 10, -4 }, { -38586, 10, -4 }, { -4801, 10, -3 }, { 16926, 10, -4 }, { 15665, 10, -4 }, { -3912, 10, -4 }, { -6493, 10, -4 }, { 13822, 10, -4 }, { 52746, 10, -4 }, { 38324, 10, -4 }, { -29423, 10, -4 }, { -51766, 10, -4 }, { -40711, 10, -4 }, { -57697, 10, -4 } }, y { { 21785, 10, -4 }, { -2184, 10, -3 }, { -905, 10, -4 }, { 5171, 10, -4 }, { 18978, 10, -4 }, { 13868, 10, -4 }, { 6491, 10, -4 }, { -4753, 10, -4 }, { 5377, 10, -4 }, { -17412, 10, -4 }, { -9579, 10, -4 }, { -731, 10, -3 }, { -18621, 10, -4 }, { -3443, 10, -4 }, { -6594, 10, -4 }, { -511, 10, -4 }, { 10889, 10, -4 }, { 841, 10, -3 }, { 2659, 10, -3 }, { 23104, 10, -4 }, { 17625, 10, -4 }, { 16984, 10, -4 }, { -26349, 10, -4 }, { -8709, 10, -4 }, { -28442, 10, -4 }, { -13552, 10, -4 }, { -2712, 10, -4 }, { 17768, 10, -4 }, { 13271, 10, -4 } }, z { { -2911, 10, -4 }, { 1365, 10, -4 }, { 362, 10, -4 }, { 10225, 10, -4 }, { -238, 10, -3 }, { -365, 10, -4 }, { -75, 10, -3 }, { 544, 10, -4 }, { -823, 10, -4 }, { 1807, 10, -4 }, { 762, 10, -4 }, { 486, 10, -4 }, { 1782, 10, -4 }, { 221, 10, -4 }, { -1008, 10, -3 }, { -10114, 10, -4 }, { 9859, 10, -4 }, { 9, 10, -4 }, { 5082, 10, -4 }, { -12451, 10, -4 }, { 9091, 10, -4 }, { -8491, 10, -4 }, { 2869, 10, -4 }, { 495, 10, -4 }, { 2782, 10, -4 }, { -17944, 10, -4 }, { -18018, 10, -4 }, { 17976, 10, -4 }, { 183, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0395DE3C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 606558, 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 { 30533, 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 { "10062212 137 18060131038404644279", "10411042 1 17760364392823386850", "11089746 13 17917709137006573512", "11471102 20 18408039611260890700", "12107183 9 17623578548893204537", "12236239 1 18130787846175851413", "12788726 201 17703242723276029072", "13140716 1 18334576858717199082", "13675066 3 17749114395578151049", "13760787 5 18409167692620814044", "14004511 7 18343303643666950139", "14528608 73 18271525394413061804", "15196674 1 18410575101842961090", "15238133 3 14201664326249408191", "15375358 24 18113617910850306632", "15442244 35 18268712718735130112", "15536298 74 18343019982483307506", "1601671 61 18261393407864532612", "16945 1 18335703862245519796", "17834072 33 18272649077625889932", "18186145 218 18260265226744239759", "19784866 34 18334575797822749124", "200 152 18131062749662630327", "20612939 158 18408604755995412916", "20645477 70 18410011014013727158", "21033648 29 17240755164870154301", "21267235 1 18339369573804108370", "21452121 103 18412254056995575640", "231179 274 17676196979136458844", "23184049 59 18336268959418870975", "23402539 116 18201994396053287685", "23402655 69 18343017804628985509", "23557571 272 14836134238677707961", "23559900 14 18412265073686844804", "296302 2 18408324414647410132", "29717793 49 17846498093200356820", "335352 9 18409167719356001686", "34797466 226 15984822709237868160", "34934 24 18338512045192175652", "350125 39 18119819263794732523", "3545911 37 18337675320737543721", "4072396 5 18262220197748202272", "474 4 18261393416127185388", "5104073 3 18335138721753335346", "543358 83 18411984654813120596", "6034566 193 17391657835946462516", "633830 44 18342181012125056311", "74978 22 18338799021626515971", "8272917 22 18340772550509262566", "9971528 1 18342735183507884326", "9981440 41 17549525757942501009" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36654, 10, -2 }, { 1035, 10, -2 }, { 217, 10, -2 }, { 85, 10, -2 }, { 246, 10, -2 }, { 18, 10, -2 }, { -3, 10, -2 }, { -379, 10, -2 }, { -85, 10, -2 }, { -226, 10, -2 }, { 6, 10, -2 }, { 67, 10, -2 }, { -11, 10, -2 }, { -75, 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 { 783333, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2065, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 8, 13, 11, 6, 3, 12, 5, 10, 7, 14, 9, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.08", "10 -0.15", "11 0.54", "12 -0.15", "13 -0.15", "14 0.4", "15 -0.15", "16 -0.15", "17 0.16", "18 -0.15", "2 -0.57", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.48", "4 -0.62", "5 0.14", "6 0.3", "7 -0.14", "8 0.12", "9 0.08" } }, { 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 { 26, 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 { "6", "1 1 hydrophobe", "1 2 acceptor", "1 4 acceptor", "5 3 5 6 7 8 rings", "6 4 14 15 16 17 18 rings", "6 7 8 9 10 12 13 rings" } } }, count { heavy-atom 18, 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 } } }