PC-Compounds ::= { { id { id cid 16018639 }, 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 }, element { s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 28, 28 }, aid2 { 12, 13, 10, 14, 7, 9, 10, 14, 18, 36, 12, 22, 8, 29, 30, 14, 31, 32, 12, 15, 11, 13, 16, 17, 19, 33, 20, 34, 21, 35, 23, 24, 22, 37, 21, 38, 39, 40, 26, 41, 27, 42, 26, 27, 28, 43, 44, 45, 46, 47 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, double, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { 10911, 10, -4 }, { 1633, 10, -3 }, { -13008, 10, -4 }, { 14823, 10, -4 }, { -24931, 10, -4 }, { 16122, 10, -4 }, { 8658, 10, -4 }, { -5695, 10, -4 }, { 16349, 10, -4 }, { 19096, 10, -4 }, { 28424, 10, -4 }, { 1504, 10, -3 }, { 25511, 10, -4 }, { -14841, 10, -4 }, { 18563, 10, -4 }, { 40163, 10, -4 }, { 34432, 10, -4 }, { -35329, 10, -4 }, { 19744, 10, -4 }, { 49026, 10, -4 }, { 46152, 10, -4 }, { 18495, 10, -4 }, { -44525, 10, -4 }, { -36086, 10, -4 }, { -55679, 10, -4 }, { -54773, 10, -4 }, { -46335, 10, -4 }, { -66639, 10, -4 }, { 8604, 10, -4 }, { 14797, 10, -4 }, { -6024, 10, -4 }, { -9924, 10, -4 }, { 19795, 10, -4 }, { 42515, 10, -4 }, { 32413, 10, -4 }, { -25081, 10, -4 }, { 21619, 10, -4 }, { 5813, 10, -3 }, { 53032, 10, -4 }, { 19339, 10, -4 }, { -43908, 10, -4 }, { -29254, 10, -4 }, { -61981, 10, -4 }, { -46935, 10, -4 }, { -63407, 10, -4 }, { -75617, 10, -4 }, { -69509, 10, -4 } }, y { { 606, 10, -3 }, { 14155, 10, -4 }, { 6092, 10, -4 }, { -6522, 10, -4 }, { -10261, 10, -4 }, { -19014, 10, -4 }, { -12524, 10, -4 }, { -16881, 10, -4 }, { -15061, 10, -4 }, { 6853, 10, -4 }, { 12727, 10, -4 }, { -10724, 10, -4 }, { 13544, 10, -4 }, { -5492, 10, -4 }, { -28823, 10, -4 }, { 18542, 10, -4 }, { 20107, 10, -4 }, { -2833, 10, -4 }, { -37446, 10, -4 }, { 24992, 10, -4 }, { 25791, 10, -4 }, { -32072, 10, -4 }, { -9371, 10, -4 }, { 1082, 10, -3 }, { 11709, 10, -4 }, { -2047, 10, -4 }, { 18143, 10, -4 }, { 19537, 10, -4 }, { -5295, 10, -4 }, { -20791, 10, -4 }, { -24983, 10, -4 }, { -20941, 10, -4 }, { -3323, 10, -3 }, { 18119, 10, -4 }, { 20818, 10, -4 }, { -20233, 10, -4 }, { -48023, 10, -4 }, { 29443, 10, -4 }, { 30835, 10, -4 }, { -38294, 10, -4 }, { -2008, 10, -3 }, { 16514, 10, -4 }, { -7171, 10, -4 }, { 28861, 10, -4 }, { 23205, 10, -4 }, { 13406, 10, -4 }, { 28108, 10, -4 } }, z { { -16728, 10, -4 }, { 23038, 10, -4 }, { 2082, 10, -3 }, { 12327, 10, -4 }, { 8911, 10, -4 }, { -23109, 10, -4 }, { 24205, 10, -4 }, { 21602, 10, -4 }, { 867, 10, -4 }, { 13479, 10, -4 }, { 3608, 10, -4 }, { -12381, 10, -4 }, { -10022, 10, -4 }, { 17235, 10, -4 }, { 2693, 10, -4 }, { 8612, 10, -4 }, { -186, 10, -2 }, { 2831, 10, -4 }, { -8155, 10, -4 }, { -3, 10, -4 }, { -13599, 10, -4 }, { -20771, 10, -4 }, { -52, 10, -2 }, { 5037, 10, -4 }, { -9071, 10, -4 }, { -11194, 10, -4 }, { -956, 10, -4 }, { -15476, 10, -4 }, { 32448, 10, -4 }, { 27911, 10, -4 }, { 14247, 10, -4 }, { 30874, 10, -4 }, { 12536, 10, -4 }, { 1922, 10, -3 }, { -29264, 10, -4 }, { 689, 10, -3 }, { -671, 10, -3 }, { 3903, 10, -4 }, { -2032, 10, -3 }, { -29614, 10, -4 }, { -6924, 10, -4 }, { 11161, 10, -4 }, { -17512, 10, -4 }, { 75, 10, -3 }, { -25268, 10, -4 }, { -16813, 10, -4 }, { -9289, 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 "00F46CCF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1059868, 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 { 40617, 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 { "10764073 3 17313652798972165870", "10928967 22 12967132675316053637", "11069576 57 17345472579032227143", "11720765 8 18047472214641570630", "12166972 35 17629764470421582415", "12422481 6 14490733702956439460", "12633257 1 16588575534717973356", "12788726 201 16055498071383631859", "13383661 66 16053500524854778271", "13965767 371 16226040106931671071", "14251764 30 10375611298955871564", "14950920 106 8070021199645205317", "15163728 17 18115042903584186948", "19752476 56 18187366489426469741", "20197701 30 18200597020491967870", "20739085 24 12540691570265201350", "21033648 29 14274272857338802581", "21304303 282 17411023517044882426", "21304303 94 14979380885244558117", "21860390 5 18260544502729103230", "22393880 68 17560231552601433349", "23419403 2 17980175515058448490", "23559900 14 18058721382962379255", "238 59 18130518516802340042", "25222932 49 16126648662797001023", "2838139 119 18189329246241256108", "312425 83 18340205164392454461", "3472631 163 17967807267586989829", "376196 1 18188770681465177856", "404807 78 17981595285250078727", "44802255 64 17905634420880476908", "46194498 28 18338514115266244351", "469060 322 17764607794826277567", "474 4 17530674416810189193", "5081480 168 17974881409066504309", "508180 173 17465388516986921797", "513532 50 18041278772894853071", "57359948 33 17986653893504586597", "57527573 199 17023188253219901772", "7970288 3 12895357702984873261" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55339, 10, -2 }, { 116, 10, -1 }, { 365, 10, -2 }, { 246, 10, -2 }, { 1935, 10, -2 }, { 194, 10, -2 }, { 4, 10, -1 }, { -1092, 10, -2 }, { -49, 10, -1 }, { -412, 10, -2 }, { -158, 10, -2 }, { -99, 10, -2 }, { 78, 10, -2 }, { 116, 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 { 1198092, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3024, 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, 9, 13, 21, 7, 5, 32, 3, 36, 12, 25, 39, 2, 27, 11, 34, 20, 22, 41, 28, 38, 23, 31, 42, 14, 4, 6, 18, 29, 10, 43, 44, 19, 33, 16, 15, 35, 17, 8, 37, 40, 26, 30, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.2", "10 0.54", "11 0.09", "12 0.41", "13 0.1", "14 0.57", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.12", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.16", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 0.14", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.48", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.55", "6 -0.62", "7 0.3", "8 0.06", "9 0.12" } }, { 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 { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "6 11 13 16 17 20 21 rings", "6 18 23 24 25 26 27 rings", "6 6 9 12 15 19 22 rings", "7 1 4 9 10 11 12 13 rings" } } }, count { heavy-atom 28, 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 } } }