PC-Compounds ::= { { id { id cid 54697918 }, 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, 37 }, element { o, o, n, c, c, c, c, c, c, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 11, 34, 9, 4, 6, 9, 5, 8, 7, 12, 7, 14, 15, 11, 13, 10, 11, 17, 16, 25, 16, 26, 18, 27, 19, 28, 29, 20, 21, 19, 30, 31, 22, 32, 23, 33, 24, 35, 24, 36, 37 }, order { single, single, double, single, single, single, double, single, single, single, single, double, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, 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, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { -20487, 10, -4 }, { -6787, 10, -4 }, { 8893, 10, -4 }, { 11823, 10, -4 }, { 25539, 10, -4 }, { 20745, 10, -4 }, { 31269, 10, -4 }, { 2577, 10, -4 }, { -4364, 10, -4 }, { -1482, 10, -3 }, { -11447, 10, -4 }, { 30542, 10, -4 }, { 7672, 10, -4 }, { 23215, 10, -4 }, { 44571, 10, -4 }, { 21473, 10, -4 }, { -28951, 10, -4 }, { 36484, 10, -4 }, { 47029, 10, -4 }, { -35638, 10, -4 }, { -35634, 10, -4 }, { -49009, 10, -4 }, { -49004, 10, -4 }, { -55691, 10, -4 }, { 4123, 10, -3 }, { 99, 10, -3 }, { 15149, 10, -4 }, { 52914, 10, -4 }, { 25273, 10, -4 }, { 38567, 10, -4 }, { 57271, 10, -4 }, { -30562, 10, -4 }, { -30554, 10, -4 }, { -2952, 10, -3 }, { -54217, 10, -4 }, { -54208, 10, -4 }, { -66102, 10, -4 } }, y { { 25405, 10, -4 }, { -21063, 10, -4 }, { -4612, 10, -4 }, { 8818, 10, -4 }, { 10549, 10, -4 }, { -11828, 10, -4 }, { -2525, 10, -4 }, { 1923, 10, -3 }, { -9098, 10, -4 }, { 183, 10, -3 }, { 1498, 10, -3 }, { 23721, 10, -4 }, { 3224, 10, -3 }, { -25664, 10, -4 }, { -7255, 10, -4 }, { 34435, 10, -4 }, { -2372, 10, -4 }, { -30065, 10, -4 }, { -21009, 10, -4 }, { -4355, 10, -4 }, { -4365, 10, -4 }, { -8331, 10, -4 }, { -8341, 10, -4 }, { -10324, 10, -4 }, { 25649, 10, -4 }, { 40814, 10, -4 }, { -32914, 10, -4 }, { -292, 10, -4 }, { 44621, 10, -4 }, { -40734, 10, -4 }, { -24637, 10, -4 }, { -2845, 10, -4 }, { -2864, 10, -4 }, { 21848, 10, -4 }, { -9876, 10, -4 }, { -9893, 10, -4 }, { -13419, 10, -4 } }, z { { 14, 10, -4 }, { 0, 10, 0 }, { 2, 10, -4 }, { 2, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { 0, 10, 0 }, { 2, 10, -4 }, { 1, 10, -4 }, { -3, 10, -4 }, { 2, 10, -4 }, { -4, 10, -4 }, { 0, 10, 0 }, { 2, 10, -4 }, { -4, 10, -4 }, { -4, 10, -4 }, { -3, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { -12081, 10, -4 }, { 12078, 10, -4 }, { -12082, 10, -4 }, { 12078, 10, -4 }, { -1, 10, -4 }, { -7, 10, -4 }, { 0, 10, 0 }, { 4, 10, -4 }, { -6, 10, -4 }, { -6, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { -21578, 10, -4 }, { 21573, 10, -4 }, { 15, 10, -4 }, { -21487, 10, -4 }, { 21483, 10, -4 }, { 0, 10, 0 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03429FBE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 747313, 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 { 35835, 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 { "10411042 1 18338798888688621866", "10622 236 17700950358113710807", "10967382 1 18410575128240609764", "1100329 8 18338514256942668738", "12107183 9 18198636432551731665", "12236239 1 17846502582385419695", "12403259 226 18335415738295730589", "12553582 1 18411980235191871150", "13009979 54 17917441869090153226", "13140716 1 17979916334745417648", "13533116 47 18270963565735982291", "13544653 18 18335986384962207159", "138480 1 18410856572957688832", "13862211 1 18410570661127020994", "13955234 65 18268992162160908544", "14739800 52 16844722178645595592", "14767858 380 18263099790081460062", "14790565 3 17615699865223580860", "15042514 8 17906173945385776906", "15196674 1 18410855417310559012", "15927050 60 17908707572880352046", "16945 1 18338517546665804932", "17349148 13 17989210351984795967", "17357779 13 18261100847133619333", "17818456 19 17559411166740797417", "1813 80 18200888274418264863", "18222031 100 18342167843628777842", "19591789 44 18338237055326210938", "200 152 18343297055208353419", "20028762 73 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"6669772 16 18124322855439259228", "7364860 26 18339360868089931264", "7471813 234 18272921722255581845", "7970288 3 18338794503195339878", "8863177 126 17969517063924181363", "9709674 26 18334858342103891763", "9981440 41 17475783729122755912" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47719, 10, -2 }, { 1, 10, 1 }, { 36, 10, -1 }, { 86, 10, -2 }, { 872, 10, -2 }, { 19, 10, -1 }, { 0, 10, 0 }, { -635, 10, -2 }, { 0, 10, 0 }, { -441, 10, -2 }, { 0, 10, 0 }, { 107, 10, -2 }, { -15, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1103698, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2443, 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 "2011.09.13" }, value ivec { 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 { "35", "1 -0.53", "10 -0.01", "11 0.05", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.03", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "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 0.29", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.45", "35 0.15", "36 0.15", "37 0.15", "4 -0.15", "6 -0.15", "8 0.03", "9 0.56" } }, { 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 { "7", "1 1 donor", "1 2 acceptor", "5 3 4 5 6 7 rings", "6 17 20 21 22 23 24 rings", "6 3 4 8 9 10 11 rings", "6 4 5 8 12 13 16 rings", "6 6 7 14 15 18 19 rings" } } }, count { heavy-atom 24, 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 } } }