PC-Compounds ::= { { id { id cid 12346416 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 18, 5, 6, 7, 16, 18, 37, 11, 17, 9, 10, 14, 23, 24, 15, 25, 26, 11, 12, 13, 12, 27, 13, 28, 18, 29, 30, 31, 32, 33, 34, 35, 36, 17, 19, 20, 21, 38, 22, 39, 22, 40, 41 }, order { double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, 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, 37, 38, 39, 40, 41 }, conformers { { x { { 10088, 10, -4 }, { -45559, 10, -4 }, { 30968, 10, -4 }, { 18186, 10, -4 }, { -31515, 10, -4 }, { -52985, 10, -4 }, { -52733, 10, -4 }, { -3784, 10, -4 }, { -24684, 10, -4 }, { -24457, 10, -4 }, { 10961, 10, -4 }, { -10793, 10, -4 }, { -10568, 10, -4 }, { -55288, 10, -4 }, { -52327, 10, -4 }, { 38671, 10, -4 }, { 32164, 10, -4 }, { 17214, 10, -4 }, { 52608, 10, -4 }, { 39861, 10, -4 }, { 60168, 10, -4 }, { 53805, 10, -4 }, { -48349, 10, -4 }, { -62825, 10, -4 }, { -49284, 10, -4 }, { -6327, 10, -3 }, { -2956, 10, -3 }, { -29151, 10, -4 }, { -5549, 10, -4 }, { -5146, 10, -4 }, { -60756, 10, -4 }, { -45962, 10, -4 }, { -61242, 10, -4 }, { -56655, 10, -4 }, { -4216, 10, -3 }, { -58138, 10, -4 }, { 35723, 10, -4 }, { 57636, 10, -4 }, { 3504, 10, -3 }, { 71013, 10, -4 }, { 59698, 10, -4 } }, y { { -24791, 10, -4 }, { 2433, 10, -4 }, { -15412, 10, -4 }, { 7316, 10, -4 }, { 1177, 10, -4 }, { -1758, 10, -4 }, { 806, 10, -3 }, { -1272, 10, -4 }, { -4125, 10, -4 }, { 5253, 10, -4 }, { -2563, 10, -4 }, { -5352, 10, -4 }, { 4025, 10, -4 }, { -16774, 10, -4 }, { 23245, 10, -4 }, { -4671, 10, -4 }, { 651, 10, -3 }, { -1536, 10, -3 }, { -5289, 10, -4 }, { 17216, 10, -4 }, { 5444, 10, -4 }, { 16686, 10, -4 }, { 1595, 10, -4 }, { 3118, 10, -4 }, { 4088, 10, -4 }, { 5001, 10, -4 }, { -7462, 10, -4 }, { 9447, 10, -4 }, { -9492, 10, -4 }, { 7224, 10, -4 }, { -19841, 10, -4 }, { -22477, 10, -4 }, { -19687, 10, -4 }, { 27091, 10, -4 }, { 27199, 10, -4 }, { 27307, 10, -4 }, { -23634, 10, -4 }, { -14029, 10, -4 }, { 26061, 10, -4 }, { 5051, 10, -4 }, { 25052, 10, -4 } }, z { { -923, 10, -3 }, { 743, 10, -4 }, { -6735, 10, -4 }, { 3554, 10, -4 }, { 36, 10, -3 }, { 12462, 10, -4 }, { -10524, 10, -4 }, { -387, 10, -4 }, { 11305, 10, -4 }, { -10959, 10, -4 }, { -781, 10, -4 }, { 10931, 10, -4 }, { -11334, 10, -4 }, { 12423, 10, -4 }, { -10261, 10, -4 }, { -2215, 10, -4 }, { 2998, 10, -4 }, { -61, 10, -2 }, { -2832, 10, -4 }, { 7657, 10, -4 }, { 1839, 10, -4 }, { 7085, 10, -4 }, { 21809, 10, -4 }, { 12496, 10, -4 }, { -20137, 10, -4 }, { -10037, 10, -4 }, { 20395, 10, -4 }, { -19786, 10, -4 }, { 19504, 10, -4 }, { -20194, 10, -4 }, { 3439, 10, -4 }, { 12686, 10, -4 }, { 21135, 10, -4 }, { -961, 10, -4 }, { -11028, 10, -4 }, { -18603, 10, -4 }, { -10337, 10, -4 }, { -6882, 10, -4 }, { 11749, 10, -4 }, { 1404, 10, -4 }, { 10726, 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 "00BC643000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 760962, 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 { 35551, 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 18262232335220474200", "11089746 13 16415192386624538616", "11287383 113 18409732884584126251", "12236239 1 16702023067220148014", "12403259 415 18409451388090289908", "12596602 18 15647055984243725060", "12616971 3 17203611471207278974", "12730499 353 18413112758070133414", "13073987 5 17821728300125041699", "13402501 40 18335414660417545596", "13533116 47 17749943350637665114", "13583140 156 18272929436675968669", "13760787 5 17346881130878717109", "14386348 63 18260271841067501274", "14528608 73 18060412525775646444", "15183329 4 15913330195167054808", "16079462 125 18261100847218327085", "17349148 13 14634873028732648323", "17844677 252 18187653522033150861", "17980427 23 16443072711465310335", "18785283 64 18044100278572241524", "19489759 90 17312821589545348345", "200 152 17703789202155813945", "20645477 70 18059012783492155014", "21033648 29 18338503218644635720", "21150785 3 17774991393949966797", "21236236 1 18058164102070571815", "21315763 129 18186521029161585509", "21623969 137 18343591762700001227", "220451 1 14261360145474049485", "22079108 93 18059858419175835282", "23402539 116 17458341948907096199", "23557571 272 18040444282376881999", "23559900 14 17750242404393616158", "2916195 48 18260827111603768065", "29717793 49 16487259846460899116", "3004659 81 12823032910799930268", "335352 9 18202002136771109598", "3545911 37 18343024414578379194", "4073 2 18186806872251755739", "4325135 7 18201719604605164143", "4340502 62 18272942642957092338", "474 4 17988643030060232752", "5104073 3 18188210888639338243", "5283173 99 18261108522393683741", "542803 24 16630528440152051800", "59755656 215 18341050727425551358", "8272917 22 17917718963638259998" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43194, 10, -2 }, { 1502, 10, -2 }, { 183, 10, -2 }, { 122, 10, -2 }, { 82, 10, -2 }, { 2, 10, -2 }, { -5, 10, -2 }, { 405, 10, -2 }, { -214, 10, -2 }, { 54, 10, -2 }, { 27, 10, -2 }, { 96, 10, -2 }, { -7, 10, -2 }, { 258, 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 { 932448, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2364, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 9, 7, 13, 10, 14, 8, 15, 11, 2, 12, 4, 5, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.57", "10 -0.15", "11 0.36", "12 -0.15", "13 -0.15", "16 0.12", "17 0.18", "18 0.63", "19 -0.15", "2 -0.84", "20 -0.15", "21 -0.15", "22 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.55", "30 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.63", "40 0.15", "41 0.15", "5 0.1", "6 0.37", "7 0.37", "8 0.09", "9 -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 { 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 { "7", "1 1 acceptor", "1 2 cation", "1 3 donor", "1 4 acceptor", "6 16 17 19 20 21 22 rings", "6 3 4 11 16 17 18 rings", "6 5 8 9 10 12 13 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 2 } } }