PC-Compounds ::= { { id { id cid 73087 }, 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 }, element { o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 19 }, aid2 { 9, 27, 10, 28, 14, 31, 8, 13, 15, 15, 16, 18, 19, 18, 32, 33, 9, 12, 20, 10, 21, 11, 22, 12, 14, 23, 16, 17, 24, 25, 26, 18, 19, 29, 30 }, order { 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, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 12, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 8, bottom 10, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 9, bottom 11, below 22, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 21588, 10, -4 }, { 41683, 10, -4 }, { 43278, 10, -4 }, { -3555, 10, -4 }, { -16191, 10, -4 }, { -43822, 10, -4 }, { -46174, 10, -4 }, { 8548, 10, -4 }, { 17551, 10, -4 }, { 29665, 10, -4 }, { 29441, 10, -4 }, { 17815, 10, -4 }, { -16503, 10, -4 }, { 40695, 10, -4 }, { -3895, 10, -4 }, { -24183, 10, -4 }, { -22001, 10, -4 }, { -38074, 10, -4 }, { -35865, 10, -4 }, { 5375, 10, -4 }, { 12433, 10, -4 }, { 28285, 10, -4 }, { 15301, 10, -4 }, { 49764, 10, -4 }, { 38411, 10, -4 }, { 5025, 10, -4 }, { 26801, 10, -4 }, { 48853, 10, -4 }, { -16147, 10, -4 }, { -41223, 10, -4 }, { 50745, 10, -4 }, { -5622, 10, -3 }, { -41991, 10, -4 } }, y { { 24684, 10, -4 }, { 8154, 10, -4 }, { -22218, 10, -4 }, { 122, 10, -4 }, { -16343, 10, -4 }, { 5009, 10, -4 }, { -16134, 10, -4 }, { 7659, 10, -4 }, { 11009, 10, -4 }, { 1553, 10, -4 }, { -2839, 10, -4 }, { 244, 10, -4 }, { 3867, 10, -4 }, { -10376, 10, -4 }, { -12018, 10, -4 }, { -6567, 10, -4 }, { 15072, 10, -4 }, { -5781, 10, -4 }, { 14901, 10, -4 }, { 16879, 10, -4 }, { 9889, 10, -4 }, { -714, 10, -3 }, { -224, 10, -3 }, { -4244, 10, -4 }, { -13229, 10, -4 }, { -17263, 10, -4 }, { 25729, 10, -4 }, { 1593, 10, -4 }, { 23245, 10, -4 }, { 23184, 10, -4 }, { -26713, 10, -4 }, { -1539, 10, -3 }, { -24224, 10, -4 } }, z { { 8062, 10, -4 }, { 1151, 10, -3 }, { -5102, 10, -4 }, { 269, 10, -4 }, { 8247, 10, -4 }, { -4117, 10, -4 }, { 6758, 10, -4 }, { -3093, 10, -4 }, { 8989, 10, -4 }, { 7989, 10, -4 }, { -6369, 10, -4 }, { -1227, 10, -3 }, { -2266, 10, -4 }, { -12497, 10, -4 }, { 6559, 10, -4 }, { 2802, 10, -4 }, { -8339, 10, -4 }, { 1754, 10, -4 }, { -8886, 10, -4 }, { -8083, 10, -4 }, { 18606, 10, -4 }, { 14523, 10, -4 }, { -22491, 10, -4 }, { -12594, 10, -4 }, { -22821, 10, -4 }, { 9698, 10, -4 }, { -8, 10, -3 }, { 11235, 10, -4 }, { -12315, 10, -4 }, { -13436, 10, -4 }, { -9415, 10, -4 }, { 5902, 10, -4 }, { 11146, 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 "00011D7F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 389913, 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 { 61031, 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 { "10608611 8 18338229466018973513", "10646746 165 18334005090662908777", "11132069 177 18259982674226473597", "12236239 1 16443343178635590732", "12403259 226 18410572898857281541", "12403259 415 18409167705864652389", "12403814 3 15410900648079059937", "13134695 92 17489859423990001520", "13296908 3 18343021081952750332", "13538477 17 16733550536496506035", "13544592 145 18410012104840214838", "13581323 91 18113892792772642921", "13675066 3 18411133653760420811", "13760787 5 14707207703684467878", "14866123 147 17262447197740999506", "15219456 202 18343862238128095780", "15375358 24 18341886420492082480", "16752209 62 17676763249616636147", "16945 1 17968095373876907515", "17349148 13 16343706521263209470", "17804303 29 18334014982030256509", "18186145 218 18413388713802625433", "19026448 4 18342454841838160893", "19049666 15 18340202990611572584", "19422 9 16298103181210614720", "200 152 17131828742402422245", "20279233 1 18341611533894853514", "20510252 161 18336264626234998833", "20645477 70 17846500309878384614", "20871999 31 18041011621865923510", "21065201 7 18187641384196635409", "21069387 34 17275106106786325374", "23175994 123 18130514032777439644", "23402539 116 18262223530505693327", "23557571 272 18263360442107400145", "23559900 14 18409169883797816804", "2838139 119 15141777559404852407", "296302 2 16200146620829337304", "3004659 81 17969510312652303342", "3286 77 18273220802382230221", "474 4 15552734452242557848", "5104073 3 18412263913111849755", "5281201 14 18341897406586045349", "59755656 215 18187081729164196643", "6049 1 18410856581278591589", "633830 44 18411128130854764005", "69090 78 18272926167826327639", "7364860 26 18119235178397217355", "74978 22 17386293202132428845", "77492 1 16370441155013997405", "9709674 26 18337953505632441475" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35348, 10, -2 }, { 896, 10, -2 }, { 188, 10, -2 }, { 114, 10, -2 }, { 8, 10, -1 }, { 5, 10, -2 }, { 6, 10, -2 }, { -207, 10, -2 }, { 74, 10, -2 }, { -9, 10, -2 }, { -2, 10, -1 }, { -81, 10, -2 }, { 11, 10, -2 }, { 181, 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 { 77407, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1944, 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, 11, 13, 14, 6, 15, 9, 7, 3, 12, 10, 4, 8, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.68", "10 0.42", "11 -0.28", "12 -0.29", "13 -0.15", "14 0.42", "15 0.04", "16 0.23", "17 -0.15", "18 0.41", "19 0.16", "2 -0.68", "23 0.15", "26 0.15", "27 0.4", "28 0.4", "29 0.15", "3 -0.68", "30 0.15", "31 0.4", "32 0.4", "33 0.4", "4 0.05", "5 -0.57", "6 -0.62", "7 -0.9", "8 0.39", "9 0.28" } }, { 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 { 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 7 donor", "3 4 5 15 cation", "3 6 7 18 cation", "5 4 5 13 15 16 rings", "5 8 9 10 11 12 rings", "6 6 13 16 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }