PC-Compounds ::= { { id { id cid 27833 }, 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 }, element { o, o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 5, 13, 12, 17, 12, 5, 6, 12, 8, 19, 7, 10, 9, 11, 9, 20, 21, 14, 22, 15, 23, 16, 24, 25, 15, 26, 27, 28, 29, 30, 18, 31, 32, 33, 34, 35 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 4, bottom 8, below 19, parity any, type tetrahedral } }, 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 }, conformers { { x { { 12486, 10, -4 }, { 22776, 10, -4 }, { 6184, 10, -4 }, { 1134, 10, -4 }, { 7018, 10, -4 }, { -13161, 10, -4 }, { -21422, 10, -4 }, { -2498, 10, -4 }, { -1574, 10, -3 }, { -19327, 10, -4 }, { -35361, 10, -4 }, { 964, 10, -3 }, { 19386, 10, -4 }, { -33211, 10, -4 }, { -41232, 10, -4 }, { 25088, 10, -4 }, { 32201, 10, -4 }, { 46039, 10, -4 }, { 15065, 10, -4 }, { 147, 10, -3 }, { -22295, 10, -4 }, { -13751, 10, -4 }, { -41761, 10, -4 }, { 12768, 10, -4 }, { 27514, 10, -4 }, { -37722, 10, -4 }, { -52008, 10, -4 }, { 30529, 10, -4 }, { 31904, 10, -4 }, { 17107, 10, -4 }, { 29533, 10, -4 }, { 32014, 10, -4 }, { 53508, 10, -4 }, { 48769, 10, -4 }, { 46335, 10, -4 } }, y { { -15744, 10, -4 }, { 11565, 10, -4 }, { 2606, 10, -3 }, { 3481, 10, -4 }, { -9554, 10, -4 }, { 4248, 10, -4 }, { -6106, 10, -4 }, { -19133, 10, -4 }, { -17564, 10, -4 }, { 14918, 10, -4 }, { -548, 10, -3 }, { 14683, 10, -4 }, { -27702, 10, -4 }, { 15437, 10, -4 }, { 5283, 10, -4 }, { -3374, 10, -3 }, { 22299, 10, -4 }, { 17049, 10, -4 }, { -7644, 10, -4 }, { -27479, 10, -4 }, { -24633, 10, -4 }, { 22976, 10, -4 }, { -134, 10, -2 }, { -35275, 10, -4 }, { -25557, 10, -4 }, { 23781, 10, -4 }, { 5696, 10, -4 }, { -42977, 10, -4 }, { -26702, 10, -4 }, { -35938, 10, -4 }, { 30222, 10, -4 }, { 26298, 10, -4 }, { 25003, 10, -4 }, { 8977, 10, -4 }, { 12844, 10, -4 } }, z { { 6181, 10, -4 }, { -2719, 10, -4 }, { 2955, 10, -4 }, { -1667, 10, -4 }, { -5436, 10, -4 }, { 293, 10, -4 }, { -4547, 10, -4 }, { -11762, 10, -4 }, { -11552, 10, -4 }, { 7042, 10, -4 }, { -2943, 10, -4 }, { -124, 10, -4 }, { 2896, 10, -4 }, { 866, 10, -3 }, { 3623, 10, -4 }, { 15552, 10, -4 }, { -1636, 10, -4 }, { -4815, 10, -4 }, { -12648, 10, -4 }, { -17485, 10, -4 }, { -16507, 10, -4 }, { 11656, 10, -4 }, { -6773, 10, -4 }, { -1397, 10, -4 }, { -4137, 10, -4 }, { 13958, 10, -4 }, { 488, 10, -3 }, { 13387, 10, -4 }, { 20441, 10, -4 }, { 22721, 10, -4 }, { -8717, 10, -4 }, { 8562, 10, -4 }, { -4075, 10, -4 }, { 2063, 10, -4 }, { -14921, 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 "00006CB900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 504921, 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 { 20322, 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 { "10382601 240 18266763318915830097", "10967382 1 18343588455786075869", "11458722 379 18342464793536147580", "11578080 2 17386843898602080398", "12553582 1 17977101266950641066", "12592029 89 18409453617173146184", "12644460 14 18337403646907799539", "12788726 201 17399792096051212522", "13140716 1 17981048827711922249", "14022349 108 18339085890934275648", "15279307 12 18341049713169723463", "15375462 189 18117285752559816666", "15475509 35 17243893102594631953", "15536298 74 18202290186519966924", "16945 1 18269544100160683989", "19784866 9 18409731768077453472", "20510252 161 17693658525239825241", "20600515 1 17477763481692201048", "20645476 183 17755598374877740132", "21501502 16 18342457002781613213", "21524375 3 18269562791431426213", "21650355 55 17325761479514861570", "2334 1 18343584010579216581", "23366157 5 18115032904926669638", "23402539 116 17846217825284036301", "23419403 2 17679572346726688404", "23463225 33 18269273465544362771", "23558518 356 17764025070515897172", "23559900 14 17630050356049812646", "25147074 1 18201432567803735895", "2748010 2 16614493944588930549", "305870 269 18409732880273341069", "3759504 43 17970921183132255156", "394222 165 18340496603128763632", "43471831 8 18337104682776916386", "474 4 18261397796888189564", "5104073 3 18265916674558427009", "59554788 191 17978217263010636749", "6138700 20 18339654343785412262", "7364860 26 18270970050377002406", "81228 2 17189244432024484793", "81539 233 18260831518171486068", "90316 7 17472131774365703314", "9709674 26 17623574555238887220" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34784, 10, -2 }, { 658, 10, -2 }, { 356, 10, -2 }, { 106, 10, -2 }, { 56, 10, -2 }, { 162, 10, -2 }, { -1, 10, -1 }, { -309, 10, -2 }, { -57, 10, -2 }, { 393, 10, -2 }, { -87, 10, -2 }, { 9, 10, -2 }, { 69, 10, -2 }, { -194, 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 { 725202, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1955, 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, 6, 11, 5, 10, 7, 16, 4, 8, 15, 9, 3, 14, 13, 12, 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 { "22", "1 -0.56", "10 -0.15", "11 -0.15", "12 0.78", "13 0.28", "14 -0.15", "15 -0.15", "17 0.28", "2 -0.43", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "26 0.15", "27 0.15", "3 -0.57", "4 -0.48", "5 0.72", "6 0.12", "7 0.03", "8 -0.29", "9 -0.18" } }, { 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 { 54, 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 { "4", "1 1 acceptor", "1 3 acceptor", "6 4 5 6 7 8 9 rings", "6 6 7 10 11 14 15 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }