PC-Compounds ::= { { id { id cid 19667 }, 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, 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, h, h, h }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 7, 13, 3, 4, 5, 6, 7, 20, 21, 8, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 9, 10, 11, 32, 12, 33, 14, 34, 14, 35, 15, 16, 36, 17, 37, 18, 38, 19, 39, 19, 40, 41 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { -19116, 10, -4 }, { 12897, 10, -4 }, { 3833, 10, -4 }, { 2733, 10, -3 }, { 11617, 10, -4 }, { 8806, 10, -4 }, { -10561, 10, -4 }, { 32213, 10, -4 }, { 30667, 10, -4 }, { 38237, 10, -4 }, { 35203, 10, -4 }, { 42772, 10, -4 }, { -30749, 10, -4 }, { 41254, 10, -4 }, { -3685, 10, -3 }, { -3633, 10, -3 }, { -48694, 10, -4 }, { -48174, 10, -4 }, { -54356, 10, -4 }, { 642, 10, -3 }, { 5268, 10, -4 }, { 27969, 10, -4 }, { 33551, 10, -4 }, { 2248, 10, -4 }, { 19837, 10, -4 }, { 11803, 10, -4 }, { 16621, 10, -4 }, { -567, 10, -4 }, { 7944, 10, -4 }, { -13824, 10, -4 }, { -11652, 10, -4 }, { 26083, 10, -4 }, { 39614, 10, -4 }, { 34048, 10, -4 }, { 47512, 10, -4 }, { 44799, 10, -4 }, { -32957, 10, -4 }, { -31546, 10, -4 }, { -5355, 10, -3 }, { -52585, 10, -4 }, { -63587, 10, -4 } }, y { { 1708, 10, -4 }, { 17805, 10, -4 }, { 8037, 10, -4 }, { 15518, 10, -4 }, { 15603, 10, -4 }, { 32063, 10, -4 }, { 10561, 10, -4 }, { 165, 10, -3 }, { -8394, 10, -4 }, { -1037, 10, -4 }, { -21288, 10, -4 }, { -13931, 10, -4 }, { -1978, 10, -4 }, { -24056, 10, -4 }, { 6774, 10, -4 }, { -1443, 10, -3 }, { 3024, 10, -4 }, { -18179, 10, -4 }, { -9451, 10, -4 }, { -223, 10, -3 }, { 9328, 10, -4 }, { 17639, 10, -4 }, { 22992, 10, -4 }, { 19983, 10, -4 }, { 20841, 10, -4 }, { 4903, 10, -4 }, { 38787, 10, -4 }, { 34641, 10, -4 }, { 32983, 10, -4 }, { 20679, 10, -4 }, { 8883, 10, -4 }, { -6369, 10, -4 }, { 6759, 10, -4 }, { -29164, 10, -4 }, { -16082, 10, -4 }, { -34092, 10, -4 }, { 1669, 10, -3 }, { -21254, 10, -4 }, { 9844, 10, -4 }, { -27892, 10, -4 }, { -12365, 10, -4 } }, z { { 10849, 10, -4 }, { 424, 10, -4 }, { 7776, 10, -4 }, { 4673, 10, -4 }, { -14582, 10, -4 }, { 3826, 10, -4 }, { 3744, 10, -4 }, { 1678, 10, -4 }, { 11169, 10, -4 }, { -10564, 10, -4 }, { 8386, 10, -4 }, { -13347, 10, -4 }, { 4612, 10, -4 }, { -3871, 10, -4 }, { -4301, 10, -4 }, { 727, 10, -3 }, { -10641, 10, -4 }, { 927, 10, -4 }, { -8028, 10, -4 }, { 5038, 10, -4 }, { 18569, 10, -4 }, { 15426, 10, -4 }, { -424, 10, -4 }, { -18146, 10, -4 }, { -19563, 10, -4 }, { -16823, 10, -4 }, { 139, 10, -4 }, { -1164, 10, -4 }, { 14693, 10, -4 }, { 628, 10, -3 }, { -7014, 10, -4 }, { 2081, 10, -3 }, { -18001, 10, -4 }, { 15774, 10, -4 }, { -22879, 10, -4 }, { -6034, 10, -4 }, { -6392, 10, -4 }, { 14238, 10, -4 }, { -17561, 10, -4 }, { 2964, 10, -4 }, { -12953, 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 "00004CD300000011" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 730061, 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 { 20297, 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 { "10498660 4 13045947914635021511", "11069576 57 17605551051367524834", "11595378 159 15338848568341563203", "11796584 16 18273496775790716759", "12363563 72 18341902861257548256", "12410352 35 18131063857485046727", "12553582 1 18336277738458540722", "12892183 10 16128091123294710266", "13167823 11 18343018930411524823", "13464513 79 18131355194207705390", "13533116 47 18271526511272974057", "13955234 65 17984702483191744881", "13965767 371 10375582630607826666", "1420 369 17917712400727836295", "14251740 57 17918276475873245990", "14251764 30 16629139667547409534", "14576447 43 18410580582822643490", "14848160 33 18342740727767448575", "14848178 5 18202278074359108367", "14866123 147 17836648522310648625", "15183329 4 18336259047335972021", "15210252 30 15936696999416764452", "15239154 128 10665223748570202695", "15342168 16 9223220858332683251", "15342816 4 18339086995331759854", "15352361 1 18411981325802113522", "17349148 13 17489591181844095759", "1798214 20 18409448072454853602", "1798214 55 8646481916934677850", "18222031 100 18131068212502406238", "193927 3 18059583463927727318", "19784866 34 11097859613594690284", "20369508 70 18411696625305022160", "20388580 30 18411703192383818744", "20403669 9 18341613685557742783", "20626108 58 18202562873666633185", "20645477 70 18411699932355843992", "20671657 53 18412266133768528001", "20775530 9 17624432882625176838", "21069387 34 18343590646108451849", "21250096 35 18411981338597091296", "21503847 285 9367358041241990736", "221357 26 18334007298924620685", "2215653 11 18335975416195962703", "22224240 67 18058436781581715712", "23559900 14 18337664317311263745", "23596394 208 18186515522986800299", "239999 70 18341896329218933060", "25222932 49 17485642981517426767", "2838139 119 13192347957353152126", "3004659 81 17968093080317314602", "312423 11 18200046139244051009", "32948 21 17895185576596630013", "339767 52 18412819175316903682", "3421961 26 18342452656085059216", "38570 142 13541312061646389978", "44062 13 18410007711631996719", "4463277 69 18342175561631936580", "46194498 28 17096951258585385111", "474 4 9439403531856272202", "49207404 50 11095880492633103276", "5207 123 18340767044371394151", "5281201 14 17968374645525047293", "59682541 52 18189597407489217423", "7808743 9 9510298951216373802", "7970288 3 18270964531661408926", "8988823 20 16987984090063947929", "94968 8 18410016524809883906", "960060 61 17967256386048500230", "9709674 26 18189897694111363459" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38016, 10, -2 }, { 1195, 10, -2 }, { 273, 10, -2 }, { 125, 10, -2 }, { 1047, 10, -2 }, { 7, 10, -1 }, { 23, 10, -2 }, { -813, 10, -2 }, { 29, 10, -1 }, { -212, 10, -2 }, { -2, 10, -1 }, { -46, 10, -2 }, { -8, 10, -2 }, { 38, 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 { 79006, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2183, 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 { 17, 26, 6, 9, 33, 19, 30, 18, 11, 16, 21, 8, 27, 25, 4, 24, 12, 14, 7, 15, 3, 5, 28, 2, 31, 23, 29, 1, 10, 32, 13, 20, 22 } } } } }, 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 -0.36", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -1.01", "3 0.5", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.65", "40 0.15", "41 0.15", "5 0.5", "6 0.5", "7 0.28", "8 -0.14", "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 { 6, 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 { "4", "1 1 acceptor", "1 2 cation", "6 13 15 16 17 18 19 rings", "6 8 9 10 11 12 14 rings" } } }, count { heavy-atom 19, 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 } } }