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-INDIGO-09042411402D
0 0 0 0 0 0 0 0 0 0 0 V3000
M V30 BEGIN CTAB
M V30 COUNTS 3 2 0 0 0
M V30 BEGIN ATOM
M V30 1 Cya 1.25 -1.25 0.0 0 CLASS=AA SEQID=1 ATTCHORD=(2 2 Br)
M V30 2 dC 2.75 -1.25 0.0 0 CLASS=AA SEQID=2 ATTCHORD=(4 1 Al 3 Br)
M V30 3 Phe_4I 4.25 -1.25 0.0 0 CLASS=AA SEQID=3 ATTCHORD=(2 2 Al)
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 END BOND
M V30 END CTAB
M V30 BEGIN TEMPLATE
M V30 TEMPLATE 1 AA/Cya/Cya/ NATREPLACE=AA/A
M V30 BEGIN CTAB
M V30 COUNTS 11 10 3 0 0
M V30 BEGIN ATOM
M V30 1 C 0.411785 0.589238 0.0 0
M V30 2 C 0.411179 -0.547431 0.0 0 CFG=1
M V30 3 C 1.39486 -1.11698 0.0 0
M V30 4 O 1.39433 -2.02583 0.0 0
M V30 5 O 2.18238 -0.663234 0.0 0
M V30 6 N -0.572576 -1.11698 0.0 0
M V30 7 H -1.36055 -0.663991 0.0 0
M V30 8 S -0.571894 1.15878 0.0 0
M V30 9 O -0.571364 2.06764 0.0 0
M V30 10 O -1.35941 0.705041 0.0 0
M V30 11 O -1.35873 1.61374 0.0 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 2 1 CFG=1
M V30 2 1 2 3
M V30 3 2 3 4
M V30 4 1 3 5
M V30 5 1 2 6
M V30 6 1 6 7
M V30 7 1 1 8
M V30 8 2 8 9
M V30 9 2 8 10
M V30 10 1 8 11
M V30 END BOND
M V30 BEGIN COLLECTION
M V30 MDLV30/STEABS ATOMS=(1 2)
M V30 END COLLECTION
M V30 BEGIN SGROUP
M V30 1 SUP 1 ATOMS=(1 7) XBONDS=(1 6) BRKXYZ=(9 0.393987 -0.226493 0.000000-
M V30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LABEL=H CLASS=-
M V30 LGRP
M V30 2 SUP 2 ATOMS=(1 5) XBONDS=(1 4) BRKXYZ=(9 -0.393760 -0.226872 0.00000-
M V30 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LABEL=OH CLAS-
M V30 S=LGRP
M V30 3 SUP 3 ATOMS=(9 1 2 3 4 6 8 9 10 11) XBONDS=(2 4 6) BRKXYZ=(9 0.39376-
M V30 0 0.226872 0.000000 -0.393987 0.226493 0.000000 0.000000 0.000000 0.00-
M V30 0000) LABEL=Cya CLASS=AA SAP=(3 6 7 Al) SAP=(3 3 5 Br) NATREPLACE=AA/A
M V30 END SGROUP
M V30 END CTAB
M V30 TEMPLATE 2 AA/dC/dC/ NATREPLACE=AA/C
M V30 BEGIN CTAB
M V30 COUNTS 9 8 4 0 0
M V30 BEGIN ATOM
M V30 1 C 1.07057 -0.839232 0.0 0
M V30 2 C 0.107598 -0.28436 0.0 0 CFG=1
M V30 3 C 0.105894 0.827013 0.0 0
M V30 4 S -0.857004 1.38189 0.0 0
M V30 5 N -0.855375 -0.839232 0.0 0
M V30 6 O 1.0719 -1.72786 0.0 0
M V30 7 O 1.8396 -0.393957 0.0 0
M V30 8 H -1.62485 -0.394771 0.0 0
M V30 9 H -0.858337 2.27051 0.0 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 6 1
M V30 2 1 1 2
M V30 3 1 1 7
M V30 4 1 2 5
M V30 5 1 2 3 CFG=3
M V30 6 1 3 4
M V30 7 1 5 8
M V30 8 1 4 9
M V30 END BOND
M V30 BEGIN COLLECTION
M V30 MDLV30/STEABS ATOMS=(1 2)
M V30 END COLLECTION
M V30 BEGIN SGROUP
M V30 1 SUP 1 ATOMS=(1 8) XBONDS=(1 7) BRKXYZ=(9 0.384737 -0.222230 0.000000-
M V30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LABEL=H CLASS=-
M V30 LGRP
M V30 2 SUP 2 ATOMS=(1 7) XBONDS=(1 3) BRKXYZ=(9 -0.384515 -0.222637 0.00000-
M V30 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LABEL=OH CLAS-
M V30 S=LGRP
M V30 3 SUP 3 ATOMS=(1 9) XBONDS=(1 8) BRKXYZ=(9 0.000666 -0.444312 0.000000-
M V30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LABEL=H CLASS=-
M V30 LGRP
M V30 4 SUP 4 ATOMS=(6 1 2 3 4 5 6) XBONDS=(3 3 8 7) BRKXYZ=(9 0.384515 0.22-
M V30 2637 0.000000 -0.000666 0.444312 0.000000 0.000000 0.000000 0.000000) -
M V30 BRKXYZ=(9 -0.384737 0.222230 0.000000 0.000000 0.000000 0.000000 0.000-
M V30 000 0.000000 0.000000) LABEL=dC CLASS=AA SAP=(3 5 8 Al) SAP=(3 1 7 Br)-
M V30 SAP=(3 4 9 Cx) NATREPLACE=AA/C
M V30 END SGROUP
M V30 END CTAB
M V30 TEMPLATE 3 AA/Phe_4I/Phe_4I/ NATREPLACE=AA/F
M V30 BEGIN CTAB
M V30 COUNTS 14 14 3 0 0
M V30 BEGIN ATOM
M V30 1 I -2.54047 -2.02915 0.0 0
M V30 2 C -1.67314 -1.53176 0.0 0
M V30 3 C -0.80874 -2.03422 0.0 0
M V30 4 C 0.0585908 -1.53683 0.0 0
M V30 5 C 0.0615237 -0.536983 0.0 0
M V30 6 C 0.928321 -0.0375275 0.0 0
M V30 7 C 0.929855 0.962849 0.0 0 CFG=2
M V30 8 N 0.0630568 1.4623 0.0 0
M V30 9 H -0.802741 0.962183 0.0 0
M V30 10 C 1.79665 1.4623 0.0 0
M V30 11 O 2.66198 0.961316 0.0 0
M V30 12 O 1.79819 2.46215 0.0 0
M V30 13 C -0.802874 -0.0345279 0.0 0
M V30 14 C -1.67021 -0.531917 0.0 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 2 3
M V30 3 1 3 4
M V30 4 2 4 5
M V30 5 1 5 6
M V30 6 1 7 6 CFG=3
M V30 7 1 7 8
M V30 8 1 8 9
M V30 9 1 7 10
M V30 10 1 10 11
M V30 11 2 10 12
M V30 12 1 5 13
M V30 13 2 13 14
M V30 14 1 2 14
M V30 END BOND
M V30 BEGIN COLLECTION
M V30 MDLV30/STEABS ATOMS=(1 7)
M V30 END COLLECTION
M V30 BEGIN SGROUP
M V30 1 SUP 1 ATOMS=(1 9) XBONDS=(1 8) BRKXYZ=(9 0.432899 0.250061 0.000000 -
M V30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LABEL=H CLASS=L-
M V30 GRP
M V30 2 SUP 2 ATOMS=(1 11) XBONDS=(1 10) BRKXYZ=(9 -0.432666 0.250494 0.0000-
M V30 00 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LABEL=OH CLA-
M V30 SS=LGRP
M V30 3 SUP 3 ATOMS=(12 1 2 3 4 5 6 7 8 10 12 13 14) XBONDS=(2 8 10) BRKXYZ=-
M V30 (9 -0.432899 -0.250061 0.000000 0.432666 -0.250494 0.000000 0.000000 0-
M V30 .000000 0.000000) LABEL=Phe_4I CLASS=AA SAP=(3 8 9 Al) SAP=(3 10 11 Br-
M V30 ) NATREPLACE=AA/F
M V30 END SGROUP
M V30 END CTAB
M V30 END TEMPLATE
M END
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