PC-Compounds ::= { { id { id cid 54679752 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 11, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20 }, aid2 { 11, 12, 9, 28, 14, 29, 12, 18, 30, 21, 31, 9, 10, 12, 9, 11, 13, 14, 16, 15, 17, 22, 19, 18, 23, 20, 24, 18, 25, 21, 26, 21, 27 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, double, single, double, single, 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 }, conformers { { x { { 15463, 10, -4 }, { 58, 10, -3 }, { -1956, 10, -3 }, { -5744, 10, -4 }, { 6025, 10, -3 }, { -59464, 10, -4 }, { -3669, 10, -4 }, { 19183, 10, -4 }, { 4675, 10, -4 }, { -183, 10, -2 }, { 24163, 10, -4 }, { 1662, 10, -4 }, { 28397, 10, -4 }, { -25647, 10, -4 }, { 37847, 10, -4 }, { -24787, 10, -4 }, { 42149, 10, -4 }, { 46865, 10, -4 }, { -3948, 10, -3 }, { -38619, 10, -4 }, { -45966, 10, -4 }, { 25271, 10, -4 }, { 41419, 10, -4 }, { -1921, 10, -3 }, { 49081, 10, -4 }, { -45225, 10, -4 }, { -43615, 10, -4 }, { 6395, 10, -4 }, { -26274, 10, -4 }, { 64994, 10, -4 }, { -62924, 10, -4 } }, y { { -17731, 10, -4 }, { 21433, 10, -4 }, { -674, 10, -4 }, { -26024, 10, -4 }, { -1253, 10, -4 }, { 4653, 10, -4 }, { -2334, 10, -4 }, { 6304, 10, -4 }, { 8247, 10, -4 }, { -503, 10, -4 }, { -6688, 10, -4 }, { -16239, 10, -4 }, { 16858, 10, -4 }, { 25, 10, -3 }, { -9411, 10, -4 }, { 475, 10, -4 }, { 14301, 10, -4 }, { 118, 10, -3 }, { 1983, 10, -4 }, { 221, 10, -3 }, { 2964, 10, -4 }, { 2726, 10, -3 }, { -1967, 10, -3 }, { -99, 10, -4 }, { 22671, 10, -4 }, { 2573, 10, -4 }, { 2966, 10, -4 }, { 2658, 10, -3 }, { 69, 10, -4 }, { 7236, 10, -4 }, { 4959, 10, -4 } }, z { { 96, 10, -3 }, { 787, 10, -4 }, { -22634, 10, -4 }, { 1435, 10, -4 }, { -19, 10, -4 }, { 279, 10, -3 }, { 113, 10, -3 }, { 625, 10, -4 }, { 862, 10, -4 }, { 1367, 10, -4 }, { 684, 10, -4 }, { 1192, 10, -4 }, { 336, 10, -4 }, { -10467, 10, -4 }, { 473, 10, -4 }, { 13678, 10, -4 }, { 122, 10, -4 }, { 191, 10, -4 }, { -9989, 10, -4 }, { 14155, 10, -4 }, { 2322, 10, -4 }, { 108, 10, -4 }, { 526, 10, -4 }, { 22996, 10, -4 }, { -134, 10, -4 }, { -19202, 10, -4 }, { 23775, 10, -4 }, { 6617, 10, -4 }, { -2963, 10, -3 }, { -199, 10, -4 }, { -6295, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034258C800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 732208, 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 { 40624, 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 { "11471102 20 18410293610050404184", "11796584 16 14908183053480710324", "12236239 1 17775284950363368185", "12403259 415 18186511112198163284", "12403814 3 17530963617984678783", "13140716 1 18338233903231445354", "13583140 156 16443884168284168516", "13862211 1 18410570665780307746", "14294032 229 16343144603405466073", "14386348 63 17821450153325959353", "15099037 51 18409730673134794086", "15196674 1 18338518663604974994", "15309172 13 18408044022002607547", "15848702 151 17774449261075236118", "16945 1 18409726245129169370", "16988056 13 14245090354148921817", "18186145 218 18411694405012385588", "200 152 18272929405894019609", "204376 136 18408325509648130595", "20645477 70 18335699391084721194", "21033648 144 18269824475779235228", "21033648 29 18041543811100618652", "21033650 10 16628871463771853072", "21267235 1 18410863131625535194", "22854114 59 18260833700278473569", "2297311 6 16226051067508713029", "23175994 123 18186806880894691021", "23184049 59 18408608075720373848", "23402539 116 18130785668147442948", "23493267 7 17313375708582110208", "23536379 177 16200437948888260322", "23557571 272 16733263456656033165", "23559900 14 16298944234760620810", "23569943 247 17628936534056068246", "26918003 58 18187087256106196272", "2748010 2 18194966477275400962", "335352 9 18410857672917281126", "34797466 226 15123511462315037832", "34934 24 18337949099739385136", "350125 39 18049167957966139779", "4340502 62 18410584985417635075", "474 4 18344149202083391402", "5104073 3 18264483061371054456", "602551 16 16153717573419666976", "77492 1 17775563118236444347", "8272917 22 18270124496524644599", "9999458 23 17821731658868510006" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39695, 10, -2 }, { 1073, 10, -2 }, { 166, 10, -2 }, { 11, 10, -1 }, { 96, 10, -2 }, { 42, 10, -2 }, { 29, 10, -2 }, { -202, 10, -2 }, { -58, 10, -2 }, { 109, 10, -2 }, { -8, 10, -2 }, { -139, 10, -2 }, { -3, 10, -2 }, { -8, 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 { 888006, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2098, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 5, 6, 3, 4, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.23", "10 0.03", "11 0.08", "12 0.71", "13 -0.15", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.53", "20 -0.15", "21 0.08", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "29 0.45", "3 -0.53", "30 0.45", "31 0.45", "4 -0.57", "5 -0.53", "6 -0.53", "7 -0.01", "8 0.03", "9 0.05" } }, { 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 { 1, 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 { "8", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 1 7 8 9 11 12 rings", "6 10 14 16 19 20 21 rings", "6 8 11 13 15 17 18 rings" } } }, count { heavy-atom 21, 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 172 } } }