PC-Compound ::= { id { id cid 4454091 }, 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 }, element { f, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21 }, aid2 { 17, 10, 12, 11, 11, 12, 22, 6, 10, 12, 20, 21, 11, 13, 14, 10, 15, 16, 17, 23, 18, 24, 20, 25, 21, 26, 19, 19, 27, 28, 29, 30 }, order { single, single, single, double, single, single, single, single, double, double, double, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -67368, 10, -4 }, { 1478, 10, -3 }, { -21295, 10, -4 }, { -8241, 10, -4 }, { 22065, 10, -4 }, { 8245, 10, -4 }, { 63647, 10, -4 }, { -32379, 10, -4 }, { 38367, 10, -4 }, { 25435, 10, -4 }, { -20271, 10, -4 }, { 4709, 10, -4 }, { -44302, 10, -4 }, { -32073, 10, -4 }, { 39542, 10, -4 }, { 49929, 10, -4 }, { -55922, 10, -4 }, { -43692, 10, -4 }, { -55616, 10, -4 }, { 52259, 10, -4 }, { 62181, 10, -4 }, { -8393, 10, -4 }, { -44753, 10, -4 }, { -23131, 10, -4 }, { 3095, 10, -3 }, { 49551, 10, -4 }, { -43481, 10, -4 }, { -64667, 10, -4 }, { 53663, 10, -4 }, { 71442, 10, -4 } }, y { { -3298, 10, -4 }, { 2406, 10, -4 }, { -20656, 10, -4 }, { -1215, 10, -4 }, { -18663, 10, -4 }, { -18881, 10, -4 }, { 12115, 10, -4 }, { -286, 10, -4 }, { 101, 10, -4 }, { -6041, 10, -4 }, { -834, 10, -3 }, { -6486, 10, -4 }, { -5762, 10, -4 }, { 12906, 10, -4 }, { 13935, 10, -4 }, { -768, 10, -3 }, { 1953, 10, -4 }, { 20623, 10, -4 }, { 15146, 10, -4 }, { 19385, 10, -4 }, { -1262, 10, -4 }, { 8852, 10, -4 }, { -16002, 10, -4 }, { 17485, 10, -4 }, { 20547, 10, -4 }, { -18479, 10, -4 }, { 3087, 10, -3 }, { 21146, 10, -4 }, { 30095, 10, -4 }, { -6905, 10, -4 } }, z { { -8269, 10, -4 }, { -199, 10, -4 }, { 2658, 10, -4 }, { 577, 10, -4 }, { 1668, 10, -4 }, { 1951, 10, -4 }, { -2001, 10, -4 }, { 1238, 10, -4 }, { -413, 10, -4 }, { 4, 10, -2 }, { 1472, 10, -4 }, { 841, 10, -4 }, { -3497, 10, -4 }, { 5757, 10, -4 }, { -1736, 10, -4 }, { 109, 10, -4 }, { -371, 10, -3 }, { 5541, 10, -4 }, { 808, 10, -4 }, { -2478, 10, -4 }, { -718, 10, -4 }, { -753, 10, -4 }, { -7113, 10, -4 }, { 9878, 10, -4 }, { -2202, 10, -4 }, { 1132, 10, -4 }, { 9137, 10, -4 }, { 656, 10, -4 }, { -3509, 10, -4 }, { -356, 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 "0043F6CB00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 499457, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10 15 17676773157837338048", "10595046 47 18341610391618350927", "10730089 173 18273496758489586569", "11089746 13 18411697686388537560", "12107183 9 17619349801498049763", "12236239 1 18343581819750133311", "12596602 18 17603303760936314177", "13167372 99 18410856517170515472", "13288520 33 9439402428450629859", "13533116 47 17095796617200640026", "13631057 29 18339921636659356955", "13785724 45 17832701271816206938", "14251718 22 18131632279374028269", "14251764 18 18333447639169264832", "14350574 20 11815895660596785499", "14528608 73 18341894099598214964", "15048467 5 18408603656072412716", "15183329 4 18413111645604824192", "15188451 53 14707505745115125905", "15348495 7 14273750584830919500", "15537594 2 11095888150750086277", "15961568 22 18409169887386727605", "17780758 139 11674878892715565975", "17834072 33 18272649047751016351", "18335252 98 18409172130435601275", "18608769 82 18338520858771665683", "20281389 69 18040713653935474508", "21150785 3 16343701066971286760", "21315763 28 18411417302127960694", "21315764 268 18334289864517745292", "221357 26 17917710205804629416", "23035841 295 9295290538450883852", "23272321 79 18410856555877695705", "23402655 69 18343019999811084198", "23559900 14 18270390720014705625", "245318 6 17533798253540771436", "26918003 58 12612754614242081415", "2767999 5 18187082858006956956", "2838139 119 18410854352111385293", "29717793 49 17846504708204256078", "300161 21 18040711472028771587", "3004659 81 18411703158751807754", "335352 9 18409733955191701374", "34797466 226 17274830189560930348", "351380 3 10015582791876820708", "3545911 37 18408886239446078331", "4073 2 18040722515091498410", "4214541 1 18411139142728625161", "4325135 7 18343862221681358981", "441001 317 18412547613187606641", "465052 167 7853575717040969160", "474 4 18040439918447496632", "5104073 3 18114187393438631275", "542803 24 18342175557363290923", "54446538 1 18413107260163743904", "59682541 35 18187939408668671497", "59755656 215 18339086995537722262", "59755656 520 18040430005837635683", "633830 44 18408039637342424654" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39323, 10, -2 }, { 1751, 10, -2 }, { 194, 10, -2 }, { 67, 10, -2 }, { 123, 10, -2 }, { 21, 10, -2 }, { -1, 10, -2 }, { 677, 10, -2 }, { -222, 10, -2 }, { 9, 10, -2 }, { 17, 10, -2 }, { -33, 10, -2 }, { 5, 10, -2 }, { -72, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 867491, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2119, 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 "2012.02.08" }, value ivec { 3, 16, 13, 5, 15, 14, 4, 12, 1, 7, 10, 11, 2, 8, 9, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "30", "1 -0.19", "10 0.43", "11 0.54", "12 0.54", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.19", "18 -0.15", "19 -0.15", "2 -0.28", "20 0.16", "21 0.16", "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 -0.57", "30 0.15", "4 -0.49", "5 -0.34", "6 -0.34", "7 -0.62", "8 0.09", "9 0.05" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 3 acceptor", "1 4 donor", "1 7 acceptor", "5 2 5 6 10 12 rings", "6 7 9 15 16 20 21 rings", "6 8 13 14 17 18 19 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 4 } }