PC-Compounds ::= { { id { id cid 2072948 }, 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 { br, 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, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 17, 18, 18, 19 }, aid2 { 13, 7, 8, 22, 7, 17, 9, 17, 16, 19, 7, 9, 11, 10, 20, 21, 12, 15, 16, 13, 23, 14, 24, 14, 25, 18, 26, 27, 28, 19, 29, 30 }, order { single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, double, single, double, single, single, single, double, 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 }, conformers { { x { { -26003, 10, -4 }, { 5856, 10, -4 }, { -849, 10, -3 }, { -32411, 10, -4 }, { 46938, 10, -4 }, { -1814, 10, -3 }, { -7314, 10, -4 }, { 17443, 10, -4 }, { -30877, 10, -4 }, { 29939, 10, -4 }, { -16656, 10, -4 }, { -41958, 10, -4 }, { -27901, 10, -4 }, { -40566, 10, -4 }, { 35773, 10, -4 }, { 35726, 10, -4 }, { -21136, 10, -4 }, { 47319, 10, -4 }, { 52457, 10, -4 }, { 17506, 10, -4 }, { 17499, 10, -4 }, { 686, 10, -3 }, { -6882, 10, -4 }, { -5198, 10, -3 }, { -49506, 10, -4 }, { 31493, 10, -4 }, { 31511, 10, -4 }, { -22441, 10, -4 }, { 5214, 10, -3 }, { 61443, 10, -4 } }, y { { -39752, 10, -4 }, { 4729, 10, -4 }, { 23371, 10, -4 }, { 20481, 10, -4 }, { -6519, 10, -4 }, { 121, 10, -3 }, { 996, 10, -3 }, { 13048, 10, -4 }, { 7124, 10, -4 }, { 4687, 10, -4 }, { -12767, 10, -4 }, { -1311, 10, -4 }, { -20959, 10, -4 }, { -15221, 10, -4 }, { 594, 10, -4 }, { 987, 10, -4 }, { 27878, 10, -4 }, { -7141, 10, -4 }, { -10399, 10, -4 }, { 19754, 10, -4 }, { 19496, 10, -4 }, { -4248, 10, -4 }, { -17506, 10, -4 }, { 293, 10, -3 }, { -21404, 10, -4 }, { 3293, 10, -4 }, { 3935, 10, -4 }, { 38632, 10, -4 }, { -1052, 10, -3 }, { -16414, 10, -4 } }, z { { 145, 10, -4 }, { 371, 10, -4 }, { 83, 10, -4 }, { -24, 10, -3 }, { -12437, 10, -4 }, { 53, 10, -4 }, { 164, 10, -4 }, { 495, 10, -4 }, { -154, 10, -4 }, { 339, 10, -4 }, { 139, 10, -4 }, { -268, 10, -4 }, { 19, 10, -4 }, { -184, 10, -4 }, { 12182, 10, -4 }, { -11598, 10, -4 }, { -117, 10, -4 }, { 11728, 10, -4 }, { -721, 10, -4 }, { -8196, 10, -4 }, { 9378, 10, -4 }, { 4991, 10, -4 }, { 161, 10, -4 }, { -428, 10, -4 }, { -278, 10, -4 }, { 21792, 10, -4 }, { -21154, 10, -4 }, { -187, 10, -4 }, { 2083, 10, -3 }, { -1619, 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 "001FA17400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 635273, 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 { 40767, 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 { "10319926 262 18198037250354064648", "10616163 171 18410013230195921602", "11046707 91 18408322189654072609", "11796584 16 18125161538098258206", "12236239 1 17676209043868612636", "12346177 29 18341040852673420924", "12553582 1 18336825407008402483", "12555020 224 18337379513945901975", "12633257 1 18272100391406753193", "12757275 245 18409731759255137217", "12969540 37 17255395445651543271", "12990986 174 18266454489461378514", "13140716 1 18269273637496048737", "13167823 11 18187365420042793098", "13675066 3 17917986175060170328", "13862211 1 18339357565676896511", "14386348 63 17846500310004737982", "15042514 8 18337676412266151843", "15352361 1 18339359798189621279", "15880784 105 16343696659939254582", "16752209 62 18334847303758366363", "17804303 29 18413108372491701913", "18186145 218 12540689306400899812", "19141452 34 18131072683985653247", "20403669 9 18342177799262736887", "21033648 29 16988264388425276584", "21065201 7 18341046307883143520", "21267235 1 18336271210319409299", "21634736 98 18115592689468328628", "22646028 1 18113616772821155520", "2297311 6 18342186556832681876", "23175994 123 17203608172667550193", "23402539 116 18343011199702617861", "23557571 272 18202014200163372468", "23559900 14 18340761637076750904", "3004659 81 18186801409148105766", "312423 11 18188504561107410708", "335352 9 18410573998938589397", "4214541 1 18410573955451040736", "5104073 3 18342176686987553216", "5385378 56 17691975860750523193", "559249 180 18115581539696194714", "56633871 153 18197228146998617299", "573450 72 18261386707372269648", "574716 61 17241340190791914486", "59755656 215 18410854318289684919", "602551 16 18412260619431134714", "633830 44 15574996109546397488", "67856867 119 18188490310960070604", "9709674 26 18342454884893263876" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37703, 10, -2 }, { 1067, 10, -2 }, { 327, 10, -2 }, { 9, 10, -1 }, { 1155, 10, -2 }, { 163, 10, -2 }, { 1, 10, -2 }, { 46, 10, -1 }, { 4, 10, -2 }, { -481, 10, -2 }, { -1, 10, -2 }, { 119, 10, -2 }, { 15, 10, -2 }, { -2, 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 { 813384, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2113, 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 { 1, 22, 10, 14, 18, 23, 19, 12, 21, 5, 16, 3, 6, 20, 9, 11, 4, 17, 8, 2, 13, 7, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.11", "10 -0.14", "11 -0.15", "12 -0.15", "13 0.11", "14 -0.15", "15 -0.15", "16 0.16", "17 0.47", "18 -0.15", "19 0.16", "2 -0.87", "22 0.4", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "4 -0.62", "5 -0.62", "7 0.41", "8 0.51", "9 0.31" } }, { 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 { 3, 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 hydrophobe", "1 2 donor", "1 5 acceptor", "3 2 3 7 cation", "3 3 4 17 cation", "6 3 4 6 7 9 17 rings", "6 5 10 15 16 18 19 rings", "6 6 9 11 12 13 14 rings" } } }, count { heavy-atom 19, 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 } } }