PC-Compounds ::= { { id { id cid 70630755 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16 }, aid2 { 9, 33, 11, 34, 4, 5, 17, 18, 6, 19, 20, 8, 21, 22, 7, 9, 10, 11, 12, 23, 24, 13, 15, 25, 26, 14, 27, 28, 29, 14, 30, 31, 16, 32, 35, 36 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -2768, 10, -4 }, { -32905, 10, -4 }, { 19724, 10, -4 }, { 9274, 10, -4 }, { 33984, 10, -4 }, { -4733, 10, -4 }, { -12355, 10, -4 }, { 44085, 10, -4 }, { -10058, 10, -4 }, { -6713, 10, -4 }, { -25304, 10, -4 }, { 58302, 10, -4 }, { -23007, 10, -4 }, { -30629, 10, -4 }, { -12175, 10, -4 }, { -472, 10, -3 }, { 17456, 10, -4 }, { 19389, 10, -4 }, { 9469, 10, -4 }, { 12307, 10, -4 }, { 36523, 10, -4 }, { 34518, 10, -4 }, { 41747, 10, -4 }, { 43408, 10, -4 }, { 4166, 10, -4 }, { -9259, 10, -4 }, { 61066, 10, -4 }, { 65357, 10, -4 }, { 59408, 10, -4 }, { -27284, 10, -4 }, { -40702, 10, -4 }, { -22824, 10, -4 }, { -8092, 10, -4 }, { -41558, 10, -4 }, { -9277, 10, -4 }, { 5969, 10, -4 } }, y { { 28799, 10, -4 }, { -10666, 10, -4 }, { 3086, 10, -4 }, { 3193, 10, -4 }, { 831, 10, -4 }, { 614, 10, -3 }, { -3841, 10, -4 }, { 106, 10, -3 }, { 1892, 10, -3 }, { -17564, 10, -4 }, { -1045, 10, -4 }, { -788, 10, -4 }, { 21718, 10, -4 }, { 11736, 10, -4 }, { -27534, 10, -4 }, { -34047, 10, -4 }, { -4304, 10, -4 }, { 12808, 10, -4 }, { -6282, 10, -4 }, { 10583, 10, -4 }, { 8605, 10, -4 }, { -8812, 10, -4 }, { -6888, 10, -4 }, { 10591, 10, -4 }, { -18036, 10, -4 }, { -21067, 10, -4 }, { 7209, 10, -4 }, { -608, 10, -4 }, { -10371, 10, -4 }, { 31629, 10, -4 }, { 14056, 10, -4 }, { -29699, 10, -4 }, { 36932, 10, -4 }, { -6889, 10, -4 }, { -41187, 10, -4 }, { -32402, 10, -4 } }, z { { -10967, 10, -4 }, { 13027, 10, -4 }, { 3107, 10, -4 }, { -8105, 10, -4 }, { -201, 10, -3 }, { -3355, 10, -4 }, { 2714, 10, -4 }, { 9467, 10, -4 }, { -5054, 10, -4 }, { 4574, 10, -4 }, { 708, 10, -3 }, { 4408, 10, -4 }, { -685, 10, -4 }, { 5382, 10, -4 }, { -5292, 10, -4 }, { -1429, 10, -3 }, { 10842, 10, -4 }, { 8218, 10, -4 }, { -13621, 10, -4 }, { -15634, 10, -4 }, { -9318, 10, -4 }, { -7206, 10, -4 }, { 16645, 10, -4 }, { 14841, 10, -4 }, { 4451, 10, -4 }, { 14675, 10, -4 }, { -2539, 10, -4 }, { 12774, 10, -4 }, { -765, 10, -4 }, { -1945, 10, -4 }, { 8736, 10, -4 }, { -4937, 10, -4 }, { -11266, 10, -4 }, { 15359, 10, -4 }, { -21062, 10, -4 }, { -1507, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435BD6300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 29708, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30447, 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 { "11132069 177 18262809462301802497", "11265709 11 17909542105726042862", "12500047 106 18271799112847400522", "12633257 1 17916877931573848224", "13004483 165 17697578241502266910", "14178342 30 18196679353203785777", "14420673 8 17828478064917963890", "15042514 8 18337677524114341171", "15279308 51 18122067769167859783", "15669948 3 18336556026791050532", "16945 1 18043271178617333515", "20645477 56 18342737412659227584", "20871998 184 18409453578655499261", "21650355 55 18260550030204787656", "22112679 90 18051138282507767167", "22182313 1 17682700423776666757", "2297311 6 18336560335002158788", "23388829 49 17261027148034240341", "23402539 116 18342448275176089471", "23419403 2 16841036680557678079", "23559900 14 18121798140338842550", "23598288 3 18187088390140995230", "23728640 28 18410572920269191530", "257057 1 17694211579652140439", "2748010 2 18120960338042591015", "465052 167 17825693272378519667", "4663303 62 17838343977820089967", "5706482 22 18411134706259633955", "5924683 9 18128519630976510074", "6338986 31 17621873618675825711", "7364860 26 17693660316436314463", "81228 2 18195791088946662962", "84936 31 16983482461747893183" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31753, 10, -2 }, { 731, 10, -2 }, { 316, 10, -2 }, { 11, 10, -1 }, { 1461, 10, -2 }, { 206, 10, -2 }, { 5, 10, -2 }, { -131, 10, -2 }, { -301, 10, -2 }, { -269, 10, -2 }, { 159, 10, -2 }, { -23, 10, -2 }, { 24, 10, -2 }, { 15, 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 { 639845, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1862, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 27, 20, 21, 22, 6, 5, 30, 31, 8, 19, 25, 18, 7, 29, 2, 16, 3, 12, 14, 32, 11, 26, 23, 17, 10, 9, 4, 13, 28, 15, 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 { "19", "1 -0.53", "10 0.28", "11 0.08", "13 -0.15", "14 -0.15", "15 -0.29", "16 -0.3", "2 -0.53", "30 0.15", "31 0.15", "32 0.15", "33 0.45", "34 0.45", "35 0.15", "36 0.15", "4 0.14", "6 -0.14", "7 -0.14", "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 { 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 { "6", "1 1 donor", "1 12 hydrophobe", "1 16 hydrophobe", "1 2 donor", "4 3 4 5 8 hydrophobe", "6 6 7 9 11 13 14 rings" } } }, count { heavy-atom 16, 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 137 } } }