PC-Compounds ::= { { id { id cid 44887545 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 9, 30, 6, 10, 20, 5, 11, 5, 7, 8, 9, 7, 11, 19, 12, 21, 13, 14, 15, 22, 13, 23, 24, 16, 25, 17, 26, 18, 27, 18, 28, 29 }, order { single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, double, double, single, single, single, 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 }, conformers { { x { { -46975, 10, -4 }, { 16081, 10, -4 }, { -20052, 10, -4 }, { -1605, 10, -3 }, { -24658, 10, -4 }, { 2415, 10, -4 }, { -236, 10, -3 }, { -21201, 10, -4 }, { -38257, 10, -4 }, { 27787, 10, -4 }, { -677, 10, -3 }, { -34845, 10, -4 }, { -4338, 10, -3 }, { 3931, 10, -3 }, { 27819, 10, -4 }, { 50866, 10, -4 }, { 39373, 10, -4 }, { 50897, 10, -4 }, { 4424, 10, -4 }, { 17956, 10, -4 }, { -14609, 10, -4 }, { -3721, 10, -4 }, { -38786, 10, -4 }, { -54022, 10, -4 }, { 39407, 10, -4 }, { 19053, 10, -4 }, { 59839, 10, -4 }, { 39416, 10, -4 }, { 59896, 10, -4 }, { -55988, 10, -4 } }, y { { -11864, 10, -4 }, { -12484, 10, -4 }, { -17063, 10, -4 }, { 6062, 10, -4 }, { -4578, 10, -4 }, { -9519, 10, -4 }, { 3335, 10, -4 }, { 1897, 10, -3 }, { -1864, 10, -4 }, { -4868, 10, -4 }, { -19275, 10, -4 }, { 21401, 10, -4 }, { 10968, 10, -4 }, { -755, 10, -3 }, { 5333, 10, -4 }, { -3, 10, -3 }, { 12852, 10, -4 }, { 10171, 10, -4 }, { 11359, 10, -4 }, { -2202, 10, -3 }, { 27211, 10, -4 }, { -29542, 10, -4 }, { 31389, 10, -4 }, { 12934, 10, -4 }, { -15467, 10, -4 }, { 7503, 10, -4 }, { -2117, 10, -4 }, { 20765, 10, -4 }, { 1602, 10, -3 }, { -8232, 10, -4 } }, z { { -5253, 10, -4 }, { 3007, 10, -4 }, { -278, 10, -3 }, { 2695, 10, -4 }, { -724, 10, -4 }, { 1823, 10, -4 }, { 3934, 10, -4 }, { 4769, 10, -4 }, { -1955, 10, -4 }, { 856, 10, -4 }, { -1484, 10, -4 }, { 3472, 10, -4 }, { 106, 10, -4 }, { 8244, 10, -4 }, { -8657, 10, -4 }, { 6121, 10, -4 }, { -10781, 10, -4 }, { -3392, 10, -4 }, { 6759, 10, -4 }, { 5979, 10, -4 }, { 7405, 10, -4 }, { -3281, 10, -4 }, { 5082, 10, -4 }, { -891, 10, -4 }, { 15692, 10, -4 }, { -14698, 10, -4 }, { 11874, 10, -4 }, { -18221, 10, -4 }, { -5054, 10, -4 }, { -5677, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.29" }, value sval "02ACEDF900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 680644, 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 { 35553, 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 { "10014705 185 18260827047532809877", "10411042 1 17908419509176915711", "10498660 4 18342460305052749440", "10670039 82 18335997384990936628", "12107183 9 17758670049656720946", "12173636 292 18270959029807568445", "12236239 1 18260263053923103370", "12390115 104 17844825710883295153", "12403814 3 17894909616294721461", "12916748 109 18411707590282578186", "13583140 156 16950286229908979641", "13675066 3 13334739037474575066", "14251764 18 18260261946454556874", "14739800 52 18197203949442788496", "14790565 3 17840880572979766377", "15196674 1 18410856529580299744", "1813 80 12751246934134264392", "200 152 18335415790003844239", "20300324 65 18272368685365975061", "20645477 56 18343304760052479016", "20715895 44 17830163611341780245", "21267235 1 18409456894349464498", "21524375 3 18408041788577493530", "22950370 63 10159694707335114628", "23366157 5 18047195150411968111", "23402539 116 18343012294191193613", "235170 7 16200434637157797716", "23557571 272 17917716811717076612", "23559900 14 17986391084038889622", "245318 6 17171539976094920604", "2838139 119 17096910401089455253", "3268164 11 17988634203543886549", "34797466 226 17489032668565816052", "351380 180 18413669119422234428", "3545911 37 18411422800113270030", "4214541 1 18410573972482957008", "4340502 62 16950572043419799123", "474 4 17676491683187434468", "4921388 177 15625928881058149221", "5104073 3 18408886204959753378", "542803 24 18186522107498608744", "573450 72 18409158909729269994", "7064713 232 18338515231763146728", "9709674 26 18341620295433595318", "9981440 41 18408605850896231851" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3546, 10, -1 }, { 1094, 10, -2 }, { 193, 10, -2 }, { 84, 10, -2 }, { 565, 10, -2 }, { 14, 10, -2 }, { -4, 10, -2 }, { 295, 10, -2 }, { -43, 10, -2 }, { -137, 10, -2 }, { -2, 10, -2 }, { 54, 10, -2 }, { 1, 10, -1 }, { -115, 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 { 787027, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 188, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.29" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 4, 5, 8, 7, 3, 2, 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 -0.53", "10 0.1", "11 0.16", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.15", "2 -0.6", "20 0.4", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.45", "5 0.31", "6 0.1", "7 -0.15", "8 -0.15", "9 0.08" } }, { 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 { 2, 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 donor", "1 2 cation", "1 2 donor", "1 3 acceptor", "6 10 14 15 16 17 18 rings", "6 3 4 5 6 7 11 rings", "6 4 5 8 9 12 13 rings" } } }, count { heavy-atom 18, 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 19 } } }