PC-Compounds ::= { { id { id cid 5281954 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 6, 7, 13, 20, 9, 29, 8, 6, 8, 9, 10, 11, 12, 12, 14, 13, 21, 15, 16, 22, 14, 23, 17, 24, 18, 25, 19, 26, 19, 27, 28, 30, 31, 32 }, order { single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, 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 }, conformers { { x { { 3418, 10, -4 }, { -41587, 10, -4 }, { -33297, 10, -4 }, { -8132, 10, -4 }, { -14561, 10, -4 }, { -9925, 10, -4 }, { 12676, 10, -4 }, { -4772, 10, -4 }, { -28273, 10, -4 }, { -19001, 10, -4 }, { 26726, 10, -4 }, { 946, 10, -3 }, { -32706, 10, -4 }, { -3733, 10, -3 }, { 36685, 10, -4 }, { 30129, 10, -4 }, { 49959, 10, -4 }, { 43403, 10, -4 }, { 53318, 10, -4 }, { -36191, 10, -4 }, { -14816, 10, -4 }, { 16705, 10, -4 }, { -48024, 10, -4 }, { 34454, 10, -4 }, { 22629, 10, -4 }, { 57676, 10, -4 }, { 46026, 10, -4 }, { 63652, 10, -4 }, { -26114, 10, -4 }, { -30454, 10, -4 }, { -30399, 10, -4 }, { -44655, 10, -4 } }, y { { -6586, 10, -4 }, { -2168, 10, -3 }, { 25033, 10, -4 }, { 32443, 10, -4 }, { 9731, 10, -4 }, { -34, 10, -2 }, { 3729, 10, -4 }, { 20695, 10, -4 }, { 12386, 10, -4 }, { -13982, 10, -4 }, { -811, 10, -4 }, { 16747, 10, -4 }, { -11373, 10, -4 }, { 1782, 10, -4 }, { 7289, 10, -4 }, { -13225, 10, -4 }, { 3003, 10, -4 }, { -17511, 10, -4 }, { -9396, 10, -4 }, { -34874, 10, -4 }, { -23983, 10, -4 }, { 24781, 10, -4 }, { 3754, 10, -4 }, { 16912, 10, -4 }, { -19723, 10, -4 }, { 9295, 10, -4 }, { -27158, 10, -4 }, { -12737, 10, -4 }, { 31536, 10, -4 }, { -37281, 10, -4 }, { -36455, 10, -4 }, { -41812, 10, -4 } }, z { { -313, 10, -4 }, { -1148, 10, -4 }, { 103, 10, -3 }, { 1494, 10, -4 }, { 377, 10, -4 }, { -215, 10, -4 }, { 12, 10, -3 }, { 93, 10, -3 }, { 458, 10, -4 }, { -728, 10, -4 }, { 27, 10, -4 }, { 774, 10, -4 }, { -652, 10, -4 }, { -61, 10, -4 }, { -5488, 10, -4 }, { 546, 10, -3 }, { -5572, 10, -4 }, { 5378, 10, -4 }, { -139, 10, -4 }, { -1732, 10, -4 }, { -1172, 10, -4 }, { 1391, 10, -4 }, { -3, 10, -4 }, { -10017, 10, -4 }, { 9903, 10, -4 }, { -9911, 10, -4 }, { 9623, 10, -4 }, { -21, 10, -3 }, { 1326, 10, -4 }, { 7282, 10, -4 }, { -10893, 10, -4 }, { -2074, 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 "005098A200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 710804, 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 { 3555, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10062212 137 18335138669992076939", "10319926 262 18198319799125730002", "10369192 42 16984031479460293120", "10411042 1 18267304420866598951", "10616163 171 18411982425493388222", "10906281 52 18200042742104033949", "11045515 52 18113334232271017613", "11046707 91 18413107268579267426", "12107183 9 17686897224877786522", "12236239 1 17967255269161713804", "12403814 3 17676773059100758133", "12553582 1 18268701882485734687", "13140716 1 18343021103354162793", "13167823 11 18335139778489596426", "13288520 33 18412829079458331614", "13760787 19 18261676978373222634", "138480 1 15817064271721708113", "14576447 43 18335138752097849342", "14790565 3 17979923700725756089", "15042514 8 18411422774232534113", "15196674 1 18410012130931758932", "15250474 111 18261946354649503386", "15352361 1 18338796822466422175", "17492 89 18337673019042105922", "17804303 29 18272088313985057921", "18681886 176 18410856578022451634", "19141452 34 18337675209031743605", "200 152 18259704510421556794", "20281475 54 18408602569651324168", "20291156 8 18338796818134226319", "21267235 1 18409457985207815178", "221490 88 18047193230713996131", "22950370 63 18338523035428339435", "2297311 6 18272381849667545484", "23366157 5 18115304630534132636", "23402539 116 18410570661158072156", "23557571 272 18202009797874524556", "23559900 14 18341888546849196488", "238078 22 18411987974453653232", "3004659 81 18114176441430378542", "335352 9 18266458706939772461", "3421961 26 18051976119390616323", "4214541 1 18409730621405379892", "465052 167 18198912602632434375", "474 4 17386301986285126428", "5104073 3 18341891883795887776", "54173680 148 18411417302386397577", "559249 180 18190174590489432018", "573450 72 18335413531067363562", "633830 44 16588314843262003220", "67856867 119 18333448764540893228", "77779 3 18409450267647229062", "7970288 3 18268706289054160975", "8863177 126 17609507373466866595", "9709674 26 18198627640252646358" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38811, 10, -2 }, { 1002, 10, -2 }, { 31, 10, -1 }, { 67, 10, -2 }, { 779, 10, -2 }, { 19, 10, -2 }, { 0, 10, 0 }, { 534, 10, -2 }, { 55, 10, -2 }, { -371, 10, -2 }, { -11, 10, -2 }, { 27, 10, -2 }, { 4, 10, -2 }, { -71, 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 { 861839, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2065, 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 { 2, 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 { "29", "1 -0.16", "10 -0.15", "11 0.03", "12 -0.14", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.28", "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 0.45", "3 -0.53", "4 -0.57", "5 0.09", "6 0.08", "7 0.05", "8 0.47", "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 { 2, 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 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "6 1 5 6 7 8 12 rings", "6 11 15 16 17 18 19 rings", "6 5 6 9 10 13 14 rings" } } }, count { heavy-atom 20, 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 5 } } }