PC-Compounds ::= { { id { id cid 2435 }, 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 }, element { br, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, 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, 7, 7, 7, 8, 8, 10, 10, 11, 12, 13, 13, 14, 15, 16, 16, 17 }, aid2 { 11, 7, 9, 22, 9, 10, 23, 8, 9, 12, 16, 14, 17, 8, 18, 19, 20, 21, 11, 13, 12, 14, 15, 24, 15, 25, 17, 26, 27 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 5283, 10, -4 }, { -39746, 10, -4 }, { -16747, 10, -4 }, { -3003, 10, -3 }, { 30848, 10, -4 }, { 33846, 10, -4 }, { -51257, 10, -4 }, { -44807, 10, -4 }, { -28394, 10, -4 }, { -3771, 10, -4 }, { 7446, 10, -4 }, { 20181, 10, -4 }, { -2275, 10, -4 }, { 21698, 10, -4 }, { 10425, 10, -4 }, { 42911, 10, -4 }, { 44389, 10, -4 }, { -58126, 10, -4 }, { -56586, 10, -4 }, { -47024, 10, -4 }, { -48481, 10, -4 }, { -40181, 10, -4 }, { -16844, 10, -4 }, { -10485, 10, -4 }, { 11478, 10, -4 }, { 51326, 10, -4 }, { 54048, 10, -4 } }, y { { -28869, 10, -4 }, { -8927, 10, -4 }, { -7438, 10, -4 }, { 10405, 10, -4 }, { -12272, 10, -4 }, { 1524, 10, -3 }, { -1447, 10, -4 }, { 1168, 10, -3 }, { -163, 10, -3 }, { -1962, 10, -4 }, { -9926, 10, -4 }, { -4379, 10, -4 }, { 11771, 10, -4 }, { 9553, 10, -4 }, { 17422, 10, -4 }, { -639, 10, -3 }, { 717, 10, -3 }, { 175, 10, -4 }, { -64, 10, -2 }, { 13636, 10, -4 }, { 20144, 10, -4 }, { -18334, 10, -4 }, { -17382, 10, -4 }, { 18469, 10, -4 }, { 28198, 10, -4 }, { -12975, 10, -4 }, { 12005, 10, -4 } }, z { { -896, 10, -4 }, { 2675, 10, -4 }, { 4136, 10, -4 }, { -4174, 10, -4 }, { -2354, 10, -4 }, { 115, 10, -4 }, { -1369, 10, -4 }, { -5994, 10, -4 }, { 78, 10, -3 }, { 3082, 10, -4 }, { 843, 10, -4 }, { -191, 10, -4 }, { 4312, 10, -4 }, { 1058, 10, -4 }, { 3294, 10, -4 }, { -3267, 10, -4 }, { -2049, 10, -4 }, { 6987, 10, -4 }, { -9537, 10, -4 }, { -16539, 10, -4 }, { -95, 10, -4 }, { 6392, 10, -4 }, { 6222, 10, -4 }, { 6612, 10, -4 }, { 4399, 10, -4 }, { -501, 10, -3 }, { -2767, 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 "0000098300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 651193, 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 { 45759, 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 { "10693767 8 17987796285463633910", "10967382 1 18411984658997422042", "11401426 45 18343579659677002048", "11471102 20 18412261731337073268", "12236239 1 17346601872189507859", "12730499 353 18334861589495059883", "13862211 1 18340765958067045126", "14251717 144 18341895173282107582", "14415576 193 18335422352655843885", "14911166 2 18412833495016975830", "15196674 1 18410575080383961857", "16945 1 18269570463023439752", "18186145 218 18343030994484042426", "200 152 17989204841736628793", "20645477 70 18342459201182831558", "21267235 1 18341341019353136686", "21421861 104 17754738230171911739", "21452121 103 18272076232743416064", "21637258 2 15410620216784722700", "221357 26 18412819175760100005", "221490 88 18266463298512811387", "22713019 99 18272941505260030102", "231179 274 17749381547018251701", "23402539 116 18343576361289785966", "23402655 69 18341608192616259549", "23557571 272 17313385574506695679", "23559900 14 18272934955925254232", "25 1 18408318869792058799", "2748010 2 18267879448178158562", "2871803 45 18411982416612842060", "3060560 45 18413106147814706894", "335352 9 18411138052656349294", "33824 294 18410855443402337114", "34934 24 18339637958221290594", "3545911 37 18335139778858588749", "3759504 43 17895199964769070938", "4072396 5 18263910082315873970", "4214541 1 18410012122415839773", "495365 180 17489016180412804592", "4990 188 18202288000033427686", "5104073 3 18409167701527338561", "543358 83 18197220239493423785", "6138700 20 18265336114928185942", "69090 78 18340767134413064222", "77779 3 18409449189468032469", "8272917 22 18270403776504191247" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33089, 10, -2 }, { 933, 10, -2 }, { 211, 10, -2 }, { 68, 10, -2 }, { 616, 10, -2 }, { 116, 10, -2 }, { -1, 10, -2 }, { -173, 10, -2 }, { -153, 10, -2 }, { -83, 10, -2 }, { -1, 10, -2 }, { 1, 10, -1 }, { -2, 10, -2 }, { 41, 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 { 714048, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1868, 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 "2010.05.05" }, value ivec { 1, 4, 5, 7, 2, 3, 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 { "23", "1 -0.11", "10 0.1", "11 0.11", "12 0.31", "13 -0.15", "14 0.31", "15 -0.15", "16 0.16", "17 0.16", "2 -0.82", "22 0.4", "23 0.4", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.55", "4 -0.7", "5 -0.62", "6 -0.62", "7 0.37", "8 0.25", "9 0.55" } }, { 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 { 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 { "9", "1 1 hydrophobe", "1 2 donor", "1 3 donor", "1 5 acceptor", "1 6 acceptor", "4 2 3 4 9 cation", "5 2 4 7 8 9 rings", "6 10 11 12 13 14 15 rings", "6 5 6 12 14 16 17 rings" } } }, count { heavy-atom 17, 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 3 } } }