KEGG   Homo sapiens (human): 7038
Entry
7038              CDS       T01001                                 
Symbol
TG, AITD3, TGN
Name
(RefSeq) thyroglobulin
  KO
K10809  thyroglobulin
Organism
hsa  Homo sapiens (human)
Pathway
hsa04918  Thyroid hormone synthesis
hsa05320  Autoimmune thyroid disease
Network
nt06322  TRH-TSH-TH signaling
  Element
N00782  TSH-TG signaling pathway
N00789  Mutation-inactivated TPO to iodide organification/coupling reactions
N00793  TSH-DUOX2-TG signaling pathway
N00803  Iodide organification/coupling reactions
Disease
H00251  Thyroid dyshormonogenesis
Brite
KEGG Orthology (KO) [BR:hsa00001]
 09150 Organismal Systems
  09152 Endocrine system
   04918 Thyroid hormone synthesis
    7038 (TG)
 09160 Human Diseases
  09163 Immune disease
   05320 Autoimmune thyroid disease
    7038 (TG)
SSDB
Motif
Pfam: COesterase Thyroglobulin_1 Ephrin_rec_like Abhydrolase_3
Other DBs
NCBI-GeneID: 7038
NCBI-ProteinID: NP_003226
OMIM: 188450
HGNC: 11764
Ensembl: ENSG00000042832
UniProt: P01266
Structure
LinkDB
Position
8:132866958..133134899
AA seq 2768 aa
MALVLEIFTLLASICWVSANIFEYQVDAQPLRPCELQRETAFLKQADYVPQCAEDGSFQT
VQCQNDGRSCWCVGANGSEVLGSRQPGRPVACLSFCQLQKQQILLSGYINSTDTSYLPQC
QDSGDYAPVQCDVQQVQCWCVDAEGMEVYGTRQLGRPKRCPRSCEIRNRRLLHGVGDKSP
PQCSAEGEFMPVQCKFVNTTDMMIFDLVHSYNRFPDAFVTFSSFQRRFPEVSGYCHCADS
QGRELAETGLELLLDEIYDTIFAGLDLPSTFTETTLYRILQRRFLAVQSVISGRFRCPTK
CEVERFTATSFGHPYVPSCRRNGDYQAVQCQTEGPCWCVDAQGKEMHGTRQQGEPPSCAE
GQSCASERQQALSRLYFGTSGYFSQHDLFSSPEKRWASPRVARFATSCPPTIKELFVDSG
LLRPMVEGQSQQFSVSENLLKEAIRAIFPSRGLARLALQFTTNPKRLQQNLFGGKFLVNV
GQFNLSGALGTRGTFNFSQFFQQLGLASFLNGGRQEDLAKPLSVGLDSNSSTGTPEAAKK
DGTMNKPTVGSFGFEINLQENQNALKFLASLLELPEFLLFLQHAISVPEDVARDLGDVME
TVLSSQTCEQTPERLFVPSCTTEGSYEDVQCFSGECWCVNSWGKELPGSRVRGGQPRCPT
DCEKQRARMQSLMGSQPAGSTLFVPACTSEGHFLPVQCFNSECYCVDAEGQAIPGTRSAI
GKPKKCPTPCQLQSEQAFLRTVQALLSNSSMLPTLSDTYIPQCSTDGQWRQVQCNGPPEQ
VFELYQRWEAQNKGQDLTPAKLLVKIMSYREAASGNFSLFIQSLYEAGQQDVFPVLSQYP
SLQDVPLAALEGKRPQPRENILLEPYLFWQILNGQLSQYPGSYSDFSTPLAHFDLRNCWC
VDEAGQELEGMRSEPSKLPTCPGSCEEAKLRVLQFIRETEEIVSASNSSRFPLGESFLVA
KGIRLRNEDLGLPPLFPPREAFAEQFLRGSDYAIRLAAQSTLSFYQRRRFSPDDSAGASA
LLRSGPYMPQCDAFGSWEPVQCHAGTGHCWCVDEKGGFIPGSLTARSLQIPQCPTTCEKS
RTSGLLSSWKQARSQENPSPKDLFVPACLETGEYARLQASGAGTWCVDPASGEELRPGSS
SSAQCPSLCNVLKSGVLSRRVSPGYVPACRAEDGGFSPVQCDQAQGSCWCVMDSGEEVPG
TRVTGGQPACESPRCPLPFNASEVVGGTILCETISGPTGSAMQQCQLLCRQGSWSVFPPG
PLICSLESGRWESQLPQPRACQRPQLWQTIQTQGHFQLQLPPGKMCSADYADLLQTFQVF
ILDELTARGFCQIQVKTFGTLVSIPVCNNSSVQVGCLTRERLGVNVTWKSRLEDIPVASL
PDLHDIERALVGKDLLGRFTDLIQSGSFQLHLDSKTFPAETIRFLQGDHFGTSPRTWFGC
SEGFYQVLTSEASQDGLGCVKCPEGSYSQDEECIPCPVGFYQEQAGSLACVPCPVGRTTI
SAGAFSQTHCVTDCQRNEAGLQCDQNGQYRASQKDRGSGKAFCVDGEGRRLPWWETEAPL
EDSQCLMMQKFEKVPESKVIFDANAPVAVRSKVPDSEFPVMQCLTDCTEDEACSFFTVST
TEPEISCDFYAWTSDNVACMTSDQKRDALGNSKATSFGSLRCQVKVRSHGQDSPAVYLKK
GQGSTTTLQKRFEPTGFQNMLSGLYNPIVFSASGANLTDAHLFCLLACDRDLCCDGFVLT
QVQGGAIICGLLSSPSVLLCNVKDWMDPSEAWANATCPGVTYDQESHQVILRLGDQEFIK
SLTPLEGTQDTFTNFQQVYLWKDSDMGSRPESMGCRKDTVPRPASPTEAGLTTELFSPVD
LNQVIVNGNQSLSSQKHWLFKHLFSAQQANLWCLSRCVQEHSFCQLAEITESASLYFTCT
LYPEAQVCDDIMESNAQGCRLILPQMPKALFRKKVILEDKVKNFYTRLPFQKLMGISIRN
KVPMSEKSISNGFFECERRCDADPCCTGFGFLNVSQLKGGEVTCLTLNSLGIQMCSEENG
GAWRILDCGSPDIEVHTYPFGWYQKPIAQNNAPSFCPLVVLPSLTEKVSLDSWQSLALSS
VVVDPSIRHFDVAHVSTAATSNFSAVRDLCLSECSQHEACLITTLQTQPGAVRCMFYADT
QSCTHSLQGQNCRLLLREEATHIYRKPGISLLSYEASVPSVPISTHGRLLGRSQAIQVGT
SWKQVDQFLGVPYAAPPLAERRFQAPEPLNWTGSWDASKPRASCWQPGTRTSTSPGVSED
CLYLNVFIPQNVAPNASVLVFFHNTMDREESEGWPAIDGSFLAAVGNLIVVTASYRVGVF
GFLSSGSGEVSGNWGLLDQVAALTWVQTHIRGFGGDPRRVSLAADRGGADVASIHLLTAR
ATNSQLFRRAVLMGGSALSPAAVISHERAQQQAIALAKEVSCPMSSSQEVVSCLRQKPAN
VLNDAQTKLLAVSGPFHYWGPVIDGHFLREPPARALKRSLWVEVDLLIGSSQDDGLINRA
KAVKQFEESRGRTSSKTAFYQALQNSLGGEDSDARVEAAATWYYSLEHSTDDYASFSRAL
ENATRDYFIICPIIDMASAWAKRARGNVFMYHAPENYGHGSLELLADVQFALGLPFYPAY
EGQFSLEEKSLSLKIMQYFSHFIRSGNPNYPYEFSRKVPTFATPWPDFVPRAGGENYKEF
SELLPNRQGLKKADCSFWSKYISSLKTSADGAKGGQSAESEEEELTAGSGLREDLLSLQE
PGSKTYSK
NT seq 8307 nt   +upstreamnt  +downstreamnt
atggccctggtcctggagatcttcaccctgctggcctccatctgctgggtgtcggccaat
atcttcgagtaccaggtggatgcccagccccttcgtccctgtgagctgcagagggaaacg
gcctttctgaagcaagcagactacgtgccccagtgtgcagaggatggcagcttccagact
gtccagtgccagaacgacggccgctcctgctggtgtgtgggtgccaacggcagtgaagtg
ctgggcagcaggcagccaggacggcctgtggcttgtctgtcattttgtcagctacagaaa
cagcagatcttactgagtggctacattaacagcacagacacctcctacctccctcagtgt
caggattcaggggactacgcgcctgttcagtgtgatgtgcagcaggtccagtgctggtgt
gtggacgcagaggggatggaggtgtatgggacccgccagctggggaggccaaagcgatgt
ccaaggagctgtgaaataagaaatcgtcgtcttctccacggggtgggagataagtcacca
ccccagtgttctgcggagggagagtttatgcctgtccagtgcaaatttgtcaacaccaca
gacatgatgatttttgatctggtccacagctacaacaggtttccagatgcatttgtgacc
ttcagttccttccagaggaggttccctgaggtatctgggtattgccactgtgctgacagc
caagggcgggaactggctgagacaggtttggagttgttactggatgaaatttatgacacc
atttttgctggcctggaccttccttccaccttcactgaaaccaccctgtaccggatactg
cagagacggttcctcgcagttcaatcagtcatctctggcagattccgatgccccacaaaa
tgtgaagtggagcggtttacagcaaccagctttggtcacccctatgttccaagctgccgc
cgaaatggcgactatcaggcggtgcagtgccagacggaagggccctgctggtgtgtggac
gcccaggggaaggaaatgcatggaacccggcagcaaggggagccgccatcttgtgctgaa
ggccaatcttgtgcctccgaaaggcagcaggccttgtccagactctactttgggacctca
ggctacttcagccagcacgacctgttctcttccccagagaaaagatgggcctctccaaga
gtagccagatttgccacatcctgcccacccacgatcaaggagctctttgtggactctggg
cttctccgcccaatggtggagggacagagccaacagttttctgtctcagaaaatcttctc
aaagaagccatccgagcaatttttccctcccgagggctggctcgtcttgcccttcagttt
accaccaacccaaagagactccagcaaaacctttttggagggaaatttttggtgaatgtt
ggccagtttaacttgtctggagcccttggcacaagaggcacatttaacttcagtcaattt
ttccagcaacttggtcttgcaagcttcttgaatggagggagacaagaagatttggccaag
ccactctctgtgggattagattcaaattcttccacaggaacccctgaagctgctaagaag
gatggtactatgaataagccaactgtgggcagctttggctttgaaattaacctacaagag
aaccaaaatgccctcaaattccttgcttctctcctggagcttccagaattccttctcttc
ttgcaacatgctatctctgtgccagaagatgtggcaagagatttaggtgatgtgatggaa
acggtactcagctcccagacctgtgagcagacacctgaaaggctatttgtcccatcatgc
acgacagaaggaagctatgaggatgtccaatgcttttccggagagtgctggtgtgtgaat
tcctggggcaaagagcttccaggctcaagagtcagaggtggacagccaaggtgccccaca
gactgtgaaaagcaaagggctcgcatgcaaagcctcatgggcagccagcctgctggctcc
accttgtttgtccctgcttgtactagtgagggacatttcctgcctgtccagtgcttcaac
tcagagtgctactgtgttgatgctgagggtcaggccattcctggaactcgaagtgcaata
gggaagcccaagaaatgccccacgccctgtcaattacagtctgagcaagctttcctcagg
acggtgcaggccctgctctctaactccagcatgctacccaccctttccgacacctacatc
ccacagtgcagcaccgatgggcagtggagacaagtgcaatgcaatgggcctcctgagcag
gtcttcgagttgtaccaacgatgggaggctcagaacaagggccaggatctgacgcctgcc
aagctgctagtgaagatcatgagctacagagaagcagcttccggaaacttcagtctcttt
attcaaagtctgtatgaggctggccagcaagatgtcttcccggtgctgtcacaataccct
tctctgcaagatgtcccactagcagcactggaagggaaacggccccagcccagggagaat
atcctcctggagccctacctcttctggcagatcttaaatggccaactcagccaatacccg
gggtcctactcagacttcagcactcctttggcacattttgatcttcggaactgctggtgt
gtggatgaggctggccaagaactggaaggaatgcggtctgagccaagcaagctcccaaca
tgtcctggctcctgtgaggaagcaaagctccgtgtactgcagttcattagggaaacggaa
gagattgtttcagcttccaacagttctcggttccctctgggggagagtttcctggtggcc
aagggaatccggctgaggaatgaggacctcggccttcctccgctcttcccgccccgggag
gctttcgcggagcagtttctgcgtgggagtgattacgccattcgcctggcggctcagtct
accttaagcttctatcagagacgccgcttttccccggacgactcggctggagcatccgcc
cttctgcggtcgggcccctacatgccacagtgtgatgcgtttggaagttgggagcctgtg
cagtgccacgctgggactgggcactgctggtgtgtagatgagaaaggagggttcatccct
ggctcactgactgcccgctctctgcagattccacagtgcccgacaacctgcgagaaatct
cgaaccagtgggctgctttccagttggaaacaggctagatcccaagaaaacccatctcca
aaagacctgttcgtcccagcctgcctagaaacaggagagtatgccaggctgcaggcatcg
ggggctggcacctggtgtgtggaccctgcatcaggagaagagttgcggcctggctcgagc
agcagtgcccagtgcccaagcctctgcaatgtgctcaagagtggagtcctctccaggaga
gtcagcccaggctatgtcccagcctgcagggcagaggatgggggcttttccccagtgcaa
tgtgaccaggcccagggcagctgctggtgtgtcatggacagcggagaagaggtgcctggg
acgcgcgtgaccgggggccagcccgcctgtgagagcccgcggtgtccgctgccattcaac
gcgtcggaggtggttggtggaacaatcctgtgtgagacaatctcgggccccacaggctct
gccatgcagcagtgccaattgctgtgccgccagggctcctggagcgtgtttccaccaggg
ccattgatatgtagcctggagagcggacgctgggagtcacagctgcctcagccccgggcc
tgccaacggccccagctgtggcagaccatccagacccaagggcactttcagctccagctc
ccgccgggcaagatgtgcagtgctgactacgcggatttgctgcagactttccaggttttc
atattggatgagctgacagcccgcggcttctgccagatccaggtgaagacttttggcacc
ctggtttccattcctgtctgcaacaactcctctgtgcaggtgggttgtctgaccagggag
cgtttaggagtgaatgttacatggaaatcacggcttgaggacatcccagtggcttctctt
cctgacttacatgacattgagagagccttggtgggcaaggatctccttgggcgcttcaca
gatctgatccagagtggctcattccagcttcatctggactccaagacgttcccagcggaa
accatccgcttcctccaaggggaccactttggcacctctcccaggacatggtttgggtgc
tcggaaggattctaccaagtcttgacaagtgaggccagtcaggacggactgggatgcgtt
aagtgtcctgaaggaagctattcccaagatgaggaatgcattccttgtcctgttggattc
taccaagaacaggcagggagcttggcctgtgtcccatgtcctgtgggcagaacgaccatt
tctgctggagctttcagccagactcactgtgtcactgactgtcagaggaacgaagcaggc
ctgcaatgtgaccagaatggccagtatcgagccagccagaaggacaggggcagtgggaag
gccttctgtgtggacggcgaggggcggaggctgccatggtgggaaacagaggcccctctt
gaggactcacagtgtttgatgatgcagaagtttgagaaggttccagaatcaaaggtgatc
ttcgacgccaatgctcctgtggctgtcagatccaaagttcctgattctgagttccccgtg
atgcagtgcttgacagattgcacagaggacgaggcctgcagcttcttcaccgtgtccacg
acggagccagagatttcctgtgatttctatgcttggacaagtgacaatgttgcctgcatg
acttctgaccagaaacgagatgcactggggaactcaaaggccaccagctttggaagtctt
cgctgccaggtgaaagtgaggagccatggtcaagattctccagctgtgtatttgaaaaag
ggccaaggatccaccacaacacttcagaaacgctttgaacccactggtttccaaaacatg
ctttctggattgtacaaccccattgtgttctcagcctcaggagccaatctaaccgatgct
cacctcttctgtcttcttgcatgcgaccgtgatctgtgttgcgatggcttcgtcctcaca
caggttcaaggaggtgccatcatctgtgggttgctgagctcacccagtgtcctgctttgt
aatgtcaaagactggatggatccctctgaagcctgggctaatgctacatgtcctggtgtg
acatatgaccaggagagccaccaggtgatattgcgtcttggagaccaggagttcatcaag
agtctgacacccttagaaggaactcaagacacctttaccaattttcagcaggtttatctc
tggaaagattctgacatggggtctcggcctgagtctatgggatgtagaaaagacacagtg
ccaaggccagcatctccaacagaagcaggtttgacaacagaacttttctcccctgtggac
ctcaaccaggtcattgtcaatggaaatcaatcactatccagccagaagcactggcttttc
aagcacctgttttcagcccagcaggcaaacctatggtgcctttctcgttgtgtgcaggag
cactctttctgtcagctcgcagagataacagagagtgcatccttgtacttcacctgcacc
ctctacccagaggcacaggtgtgtgatgacatcatggagtccaatgcccagggctgcaga
ctgatcctgcctcagatgccaaaggccctgttccggaagaaagttatactggaagataaa
gtgaagaacttttacactcgcctgccgttccaaaaactgatggggatatccattagaaat
aaagtgcccatgtctgaaaaatctatttctaatgggttctttgaatgtgaacgacggtgc
gatgcggacccatgctgcactggctttggatttctaaatgtttcccagttaaaaggagga
gaggtgacatgtctcactctgaacagcttgggaattcagatgtgcagtgaggagaatgga
ggagcctggcgcattttggactgtggctctcctgacattgaagtccacacctatcccttc
ggatggtaccagaagcccattgctcaaaataatgctcccagtttttgccctttggttgtt
ctgccttccctcacagagaaagtgtctctggactcgtggcagtccctggccctctcttca
gtggttgttgatccatccattaggcactttgatgttgcccatgtcagcactgctgccacc
agcaatttctctgctgtccgagacctctgtttgtcggaatgttcccaacatgaggcctgt
ctcatcaccactctgcaaacccaacctggggctgtgagatgtatgttctatgctgatact
caaagctgcacacatagtctgcagggtcagaactgccgacttctgcttcgtgaagaggcc
acccacatctaccggaagccaggaatctctctgctcagctatgaggcatctgtaccttct
gtgcccatttccacccatggccggctgctgggcaggtcccaggccatccaggtgggtacc
tcatggaagcaagtggaccagttccttggagttccatatgctgccccgcccctggcagag
aggcgcttccaggcaccagagcccttgaactggacaggctcctgggatgccagcaagcca
agggccagctgctggcagccaggcaccagaacatccacgtctcctggagtcagtgaagat
tgtttgtatctcaatgtgttcatccctcagaatgtggcccctaacgcgtctgtgctggtg
ttcttccacaacaccatggacagggaggagagtgaaggatggccggctatcgacggctcc
ttcttggctgctgttggcaacctcatcgtggtcactgccagctaccgagtgggtgtcttc
ggcttcctgagttctgggtccggagaggtgagtggcaactgggggctgctggaccaggtg
gcggctctgacctgggtgcagacccacatccgaggatttggcggggaccctcggcgcgtg
tccctggcagcagaccgtggcggggctgatgtggccagcatccaccttctcacggccagg
gccaccaactcccaacttttccggagagctgtgctgatgggaggctccgcactctccccg
gccgccgtcatcagccatgagagggctcagcagcaggcaattgctttggcaaaggaggtc
agttgccccatgtcatccagccaagaagtggtgtcctgcctccgccagaagcctgccaat
gtcctcaatgatgcccagaccaagctcctggccgtgagtggccctttccactactggggt
cctgtgatcgatggccacttcctccgtgagcctccagccagagcactgaagaggtcttta
tgggtagaggtcgatctgctcattgggagttctcaggacgacgggctcatcaacagagca
aaggctgtgaagcaatttgaggaaagtcgaggccggaccagtagcaaaacagccttttac
caggcactgcagaattctctgggtggcgaggactcagatgcccgcgtcgaggctgctgct
acatggtattactctctggagcactccacggatgactatgcctccttctcccgggctctg
gagaatgccacccgggactactttatcatctgccctataatcgacatggccagtgcctgg
gcaaagagggcccgaggaaacgtcttcatgtaccatgctcctgaaaactacggccatggc
agcctggagctgctggcggatgttcagtttgccttggggcttcccttctacccagcctac
gaggggcagttttctctggaggagaagagcctgtcgctgaaaatcatgcagtacttttcc
cacttcatcagatcaggaaatcccaactacccttatgagttctcacggaaagtacccaca
tttgcaaccccctggcctgactttgtaccccgtgctggtggagagaactacaaggagttc
agtgagctgctccccaatcgacagggcctgaagaaagccgactgctccttctggtccaag
tacatctcgtctctgaagacatctgcagatggagccaagggcgggcagtcagcagagagt
gaagaggaggagttgacggctggatctgggctaagagaagatctcctaagcctccaggaa
ccaggctctaagacctacagcaagtga

KEGG   COMPOUND: C02515
Entry
C02515                      Compound                               
Name
3-Iodo-L-tyrosine
Formula
C9H10INO3
Exact mass
306.9705
Mol weight
307.0851
Structure
Reaction
R03539 R03953 R03973 R09521 R09522
Pathway
map00350  Tyrosine metabolism
map01100  Metabolic pathways
map04918  Thyroid hormone synthesis
Module
M00043  Thyroid hormone biosynthesis, tyrosine => triiodothyronine/thyroxine
Network
nt06322  TRH-TSH-TH signaling
Enzyme
1.11.1.8        1.21.1.1
Brite
Compounds with biological roles [BR:br08001]
 Peptides
  Amino acids
   Other amino acids
    C02515  3-Iodo-L-tyrosine
Other DBs
CAS: 70-78-0
PubChem: 5525
ChEBI: 27847
PDB-CCD: IYR[PDBj]
3DMET: B01585
NIKKAJI: J4.880A
LinkDB
KCF data

ATOM        14
            1   C8y C    26.1342  -16.7596
            2   C8y C    26.1342  -18.1570
            3   C8x C    24.9289  -16.0609
            4   X   I    27.3509  -16.0609
            5   C8x C    24.9289  -18.8616
            6   O1a O    27.3509  -18.8616
            7   C8y C    23.7121  -16.7596
            8   C8x C    23.7121  -18.1570
            9   C1b C    22.4952  -16.0609
            10  C1c C    21.2840  -16.7596
            11  C6a C    20.0671  -16.0609
            12  N1a N    21.2840  -18.1570
            13  O6a O    18.8561  -16.7596
            14  O6a O    20.0671  -14.6635
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1 #Down
            12   11  13 1
            13   11  14 2
            14    7   8 2

» Japanese version

KEGG   COMPOUND: C01060
Entry
C01060                      Compound                               
Name
3,5-Diiodo-L-tyrosine;
3,5-Diiodotyrosine;
L-Diiodotyrosine
Formula
C9H9I2NO3
Exact mass
432.8672
Mol weight
432.9816
Structure
Remark
ATC code: H03BX01
Reaction
R03207 R03208 R03953 R03973 R09522 R10059
Pathway
map00350  Tyrosine metabolism
map01100  Metabolic pathways
map04918  Thyroid hormone synthesis
Module
M00043  Thyroid hormone biosynthesis, tyrosine => triiodothyronine/thyroxine
Network
nt06322  TRH-TSH-TH signaling
Enzyme
1.11.1.8        1.21.1.1        2.6.1.24
Brite
Compounds with biological roles [BR:br08001]
 Peptides
  Amino acids
   Other amino acids
    C01060  3,5-Diiodo-L-tyrosine
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 H SYSTEMIC HORMONAL PREPARATIONS, EXCL. SEX HORMONES AND INSULINS
  H03 THYROID THERAPY
   H03B ANTITHYROID PREPARATIONS
    H03BX Other antithyroid preparations
     H03BX01 Diiodotyrosine
      C01060  3,5-Diiodo-L-tyrosine
Other DBs
CAS: 300-39-0 66-02-4
PubChem: 4299
ChEBI: 15768
PDB-CCD: TYI[PDBj]
3DMET: B01373
NIKKAJI: J4.841K
LinkDB
KCF data

ATOM        15
            1   C8y C    26.2673  -15.1382
            2   C8x C    26.2673  -16.5420
            3   C8x C    27.4847  -14.4392
            4   C1b C    25.0615  -14.4508
            5   C8y C    27.4847  -17.2410
            6   C8y C    28.6963  -15.1382
            7   C1c C    23.8499  -15.1439
            8   C8y C    28.6963  -16.5420
            9   X   I    27.4847  -18.6449
            10  X   I    29.9080  -14.4449
            11  C6a C    22.6325  -14.4508
            12  N1a N    23.8499  -16.5479
            13  O1a O    29.9080  -17.2410
            14  O6a O    21.4208  -15.1439
            15  O6a O    22.6325  -13.0470
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1 #Down
            12    8  13 1
            13   11  14 1
            14   11  15 2
            15    6   8 1

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