PC-Compounds ::= { { id { id cid 61133221 }, 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, o, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 8, 10, 10, 10, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 21, 21, 21 }, aid2 { 11, 21, 9, 6, 36, 7, 9, 22, 20, 34, 35, 20, 12, 13, 9, 11, 16, 14, 15, 20, 17, 14, 23, 15, 24, 25, 26, 18, 27, 19, 28, 19, 29, 30, 31, 32, 33 }, order { single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 3, right 20, rtop 5, rbottom 10, parity any, type planar } }, 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 { { -26572, 10, -4 }, { -12401, 10, -4 }, { 69768, 10, -4 }, { -6974, 10, -4 }, { 56028, 10, -4 }, { 55913, 10, -4 }, { 6964, 10, -4 }, { -301, 10, -2 }, { -15598, 10, -4 }, { 34833, 10, -4 }, { -34977, 10, -4 }, { 13929, 10, -4 }, { 13933, 10, -4 }, { 27863, 10, -4 }, { 27867, 10, -4 }, { -38866, 10, -4 }, { -48623, 10, -4 }, { -52511, 10, -4 }, { -5739, 10, -3 }, { 49361, 10, -4 }, { -32447, 10, -4 }, { -1117, 10, -3 }, { 9262, 10, -4 }, { 8631, 10, -4 }, { 33058, 10, -4 }, { 33015, 10, -4 }, { -35268, 10, -4 }, { -53141, 10, -4 }, { -59337, 10, -4 }, { -68017, 10, -4 }, { -37025, 10, -4 }, { -39405, 10, -4 }, { -24326, 10, -4 }, { 5111, 10, -3 }, { 6616, 10, -3 }, { 7293, 10, -3 } }, y { { -16887, 10, -4 }, { 20323, 10, -4 }, { 7897, 10, -4 }, { -911, 10, -4 }, { -13996, 10, -4 }, { 9618, 10, -4 }, { -1136, 10, -4 }, { 6556, 10, -4 }, { 9433, 10, -4 }, { -1599, 10, -4 }, { -6463, 10, -4 }, { 9917, 10, -4 }, { -1242, 10, -3 }, { 9684, 10, -4 }, { -12651, 10, -4 }, { 17085, 10, -4 }, { -8951, 10, -4 }, { 14596, 10, -4 }, { 1579, 10, -4 }, { -1831, 10, -4 }, { -29843, 10, -4 }, { -9328, 10, -4 }, { 18997, 10, -4 }, { -2109, 10, -3 }, { 18386, 10, -4 }, { -21516, 10, -4 }, { 27294, 10, -4 }, { -18781, 10, -4 }, { 22791, 10, -4 }, { -346, 10, -4 }, { -32941, 10, -4 }, { -30493, 10, -4 }, { -369, 10, -2 }, { -22734, 10, -4 }, { -14278, 10, -4 }, { 17024, 10, -4 } }, z { { -3783, 10, -4 }, { -6303, 10, -4 }, { 4, 10, -2 }, { 2215, 10, -4 }, { -2001, 10, -4 }, { 1193, 10, -4 }, { 1659, 10, -4 }, { -109, 10, -4 }, { -1656, 10, -4 }, { 524, 10, -4 }, { -1243, 10, -4 }, { -323, 10, -3 }, { 598, 10, -3 }, { -3798, 10, -4 }, { 5412, 10, -4 }, { 2509, 10, -4 }, { 239, 10, -4 }, { 399, 10, -3 }, { 2855, 10, -4 }, { -77, 10, -4 }, { -4776, 10, -4 }, { 6089, 10, -4 }, { -6777, 10, -4 }, { 9842, 10, -4 }, { -773, 10, -3 }, { 901, 10, -3 }, { 349, 10, -3 }, { -503, 10, -4 }, { 6041, 10, -4 }, { 4015, 10, -4 }, { 468, 10, -3 }, { -1321, 10, -3 }, { -682, 10, -3 }, { -3519, 10, -4 }, { -2418, 10, -4 }, { 1493, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03A4D1A500000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 818973, 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 { 40595, 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 { "10366900 7 16988555776112640067", "10411042 1 17980196715323729815", "10616163 171 18412263969379661615", "10968037 39 18335138700584290663", "11045977 3 17917424362793171417", "11315181 36 18411420626823122489", "11524674 6 17060336309989164879", "12107183 9 17617094703033501649", "12236239 1 18409449171908290240", "12616971 3 17386008398851404830", "12838862 33 18263906831194383573", "13167823 11 18408040718956440051", "13288520 33 18412545405600822613", "13631057 29 18340202020176200339", "14341114 176 18413111636824861980", "14933364 13 18342741819280063304", "15042514 8 18339083813225684723", "15196674 1 18409166588845984346", "17844677 252 18343590616323547808", "1813 80 17240490169213447167", "18681886 176 18342171211194030288", "19141452 34 18411983563748976815", "200 152 18412825780802226489", "20681677 155 18410855451870796755", "21236236 1 18412262873740767499", "21267235 1 18335710450883659435", "21709351 56 17967810561204427092", "23035841 295 18412263909249567226", "23402539 116 18334855034646764510", "23402655 69 18408322176937858834", "23536379 177 18342458119304292328", "23557571 272 18130792230725842752", "23559900 14 18272079543904744745", "23622692 118 18127966623909114399", "300161 21 18335977597432674193", "3004659 81 18337676317887744966", "335352 9 18411416229272223973", "34797466 226 17704080624762455652", "34934 24 18188204313033922881", "3545911 37 18412826871597208553", "4073 2 18188214303471186834", "4214541 1 18411981356177990977", "4325135 7 18407761447952034748", "4340502 62 15429753982645597328", "4463277 17 18409730647011867704", "5104073 3 18409445890621829232", "542803 24 17489869314956467777", "559249 180 18409164377333550195", "59755656 215 18271532992194540350", "59755656 520 16877944940475818963", "67856867 119 18263927803182593292" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39962, 10, -2 }, { 1491, 10, -2 }, { 21, 10, -1 }, { 69, 10, -2 }, { 1197, 10, -2 }, { 98, 10, -2 }, { -1, 10, -2 }, { -127, 10, -2 }, { -71, 10, -2 }, { -197, 10, -2 }, { 26, 10, -2 }, { -8, 10, -2 }, { 3, 10, -2 }, { -61, 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 { 85651, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2196, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 5, 3, 9, 2, 8, 4, 7, 6, 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 { "33", "1 -0.36", "10 0.09", "11 0.08", "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 -0.57", "20 0.41", "21 0.28", "22 0.37", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.34", "30 0.15", "34 0.4", "35 0.4", "36 0.4", "4 -0.55", "5 -0.85", "6 -0.51", "7 0.12", "8 0.09", "9 0.54" } }, { 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 { 5, 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 1 acceptor", "1 2 acceptor", "1 3 anion", "1 4 donor", "1 5 donor", "3 5 6 20 cation", "6 7 10 12 13 14 15 rings", "6 8 11 16 17 18 19 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 10 } } }