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|
-INDIGO-12312410102D
0 0 0 0 0 0 0 0 0 0 0 V3000
M V30 BEGIN CTAB
M V30 COUNTS 14 16 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.45064 -7.65797 0.0 0
M V30 2 C 6.18094 -7.65748 0.0 0
M V30 3 C 5.31743 -7.15786 0.0 0
M V30 4 C 6.18094 -8.65843 0.0 0
M V30 5 C 4.45064 -8.66292 0.0 0
M V30 6 C 5.31961 -9.15793 0.0 0
M V30 7 A 11.75 -1.25 0.0 0 CLASS=AA SEQID=8 ATTCHORD=(4 14 Al 3 Br)
M V30 8 G 1.25 -1.25 0.0 0 CLASS=AA SEQID=1 ATTCHORD=(4 9 Br 1 Al)
M V30 9 G 2.75 -1.25 0.0 0 CLASS=AA SEQID=2 ATTCHORD=(4 8 Al 10 Br)
M V30 10 C 4.25 -1.25 0.0 0 CLASS=AA SEQID=3 ATTCHORD=(6 9 Al 11 Br 13 Cx)
M V30 11 L 5.75 -1.25 0.0 0 CLASS=AA SEQID=4 ATTCHORD=(4 10 Al 12 Br)
M V30 12 P 7.25 -1.25 0.0 0 CLASS=AA SEQID=5 ATTCHORD=(4 11 Al 13 Br)
M V30 13 C 8.75 -1.25 0.0 0 CLASS=AA SEQID=6 ATTCHORD=(6 12 Al 14 Br 10 Cx)
M V30 14 A 10.25 -1.25 0.0 0 CLASS=AA SEQID=7 ATTCHORD=(4 13 Al 7 Br)
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 3 1
M V30 2 2 1 5
M V30 3 1 5 6
M V30 4 2 6 4
M V30 5 1 4 2
M V30 6 2 2 3
M V30 7 1 8 9
M V30 8 1 9 10
M V30 9 1 10 11
M V30 10 1 11 12
M V30 11 1 12 13
M V30 12 1 13 14
M V30 13 1 14 7
M V30 14 1 10 13
M V30 15 1 7 3
M V30 16 1 8 1
M V30 END BOND
M V30 END CTAB
M V30 BEGIN TEMPLATE
M V30 TEMPLATE 1 AA/Ala/A/ NATREPLACE=AA/A
M V30 BEGIN CTAB
M V30 COUNTS 7 6 3 0 0
M V30 BEGIN ATOM
M V30 1 N -1.2549 -0.392 0.0 0
M V30 2 C -0.272 0.2633 0.0 0 CFG=1
M V30 3 C -0.3103 1.7393 0.0 0
M V30 4 C 1.0523 -0.392 0.0 0
M V30 5 O 1.0829 -1.5722 0.0 0
M V30 6 O 2.0353 0.2633 0.0 0
M V30 7 H -2.3334 0.0905 0.0 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 2 1
M V30 2 1 2 3 CFG=1
M V30 3 1 2 4
M V30 4 2 4 5
M V30 5 1 4 6
M V30 6 1 1 7
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 0.539250 -0.241250 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 6) XBONDS=(1 5) BRKXYZ=(9 -0.491500 -0.327650 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=(5 1 2 3 4 5) XBONDS=(2 6 5) BRKXYZ=(9 -0.539250 0.24125-
M V30 0 0.000000 0.491500 0.327650 0.000000 0.000000 0.000000 0.000000) LABE-
M V30 L=A CLASS=AA SAP=(3 1 7 Al) SAP=(3 4 6 Br) NATREPLACE=AA/A
M V30 END SGROUP
M V30 END CTAB
M V30 TEMPLATE 2 AA/Gly/G/ NATREPLACE=AA/G
M V30 BEGIN CTAB
M V30 COUNTS 6 5 3 0 0
M V30 BEGIN ATOM
M V30 1 C -0.3363 0.5346 0.0 0
M V30 2 C 0.9929 -0.1107 0.0 0
M V30 3 O 1.0782 -1.289 0.0 0
M V30 4 O 1.9709 0.552 0.0 0
M V30 5 N -1.326 -0.1107 0.0 0
M V30 6 H -2.3797 0.4238 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 2 4
M V30 4 1 1 5
M V30 5 1 5 6
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 1 ATOMS=(1 6) XBONDS=(1 5) BRKXYZ=(9 0.526850 -0.267250 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 4) XBONDS=(1 3) BRKXYZ=(9 -0.489000 -0.331350 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=(4 1 2 3 5) XBONDS=(2 3 5) BRKXYZ=(9 0.489000 0.331350 0-
M V30 .000000 -0.526850 0.267250 0.000000 0.000000 0.000000 0.000000) LABEL=-
M V30 G CLASS=AA SAP=(3 5 6 Al) SAP=(3 2 4 Br) NATREPLACE=AA/G
M V30 END SGROUP
M V30 END CTAB
M V30 TEMPLATE 3 AA/Cys/C/ NATREPLACE=AA/C
M V30 BEGIN CTAB
M V30 COUNTS 9 8 4 0 0
M V30 BEGIN ATOM
M V30 1 C 1.4457 -1.1333 0.0 0
M V30 2 C 0.1453 -0.384 0.0 0 CFG=2
M V30 3 C 0.143 1.1168 0.0 0
M V30 4 S -1.1573 1.8661 0.0 0
M V30 5 N -1.1551 -1.1333 0.0 0
M V30 6 O 1.4475 -2.3333 0.0 0
M V30 7 O 2.4842 -0.532 0.0 0
M V30 8 H -2.1942 -0.5331 0.0 0
M V30 9 H -1.1591 3.0661 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=1
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 0.519550 -0.300100 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 -0.519250 -0.300650 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 0.000900 -0.600000 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 0.519250 0.30-
M V30 0650 0.000000 -0.000900 0.600000 0.000000 0.000000 0.000000 0.000000) -
M V30 BRKXYZ=(9 -0.519550 0.300100 0.000000 0.000000 0.000000 0.000000 0.000-
M V30 000 0.000000 0.000000) LABEL=C 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 4 AA/Leu/L/ NATREPLACE=AA/L
M V30 BEGIN CTAB
M V30 COUNTS 10 9 3 0 0
M V30 BEGIN ATOM
M V30 1 C 0.3626 0.9903 0.0 0
M V30 2 C -0.9395 2.9396 0.0 0
M V30 3 C -0.9377 1.7396 0.0 0
M V30 4 C -1.9763 1.1383 0.0 0
M V30 5 C 0.3649 -0.5105 0.0 0 CFG=1
M V30 6 C 1.6653 -1.2598 0.0 0
M V30 7 O 1.6671 -2.4598 0.0 0
M V30 8 N -0.9355 -1.2598 0.0 0
M V30 9 O 2.7038 -0.6585 0.0 0
M V30 10 H -1.9746 -0.6596 0.0 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 3 1
M V30 2 1 5 1 CFG=1
M V30 3 1 3 2
M V30 4 1 3 4
M V30 5 1 5 8
M V30 6 1 5 6
M V30 7 2 6 7
M V30 8 1 6 9
M V30 9 1 8 10
M V30 END BOND
M V30 BEGIN COLLECTION
M V30 MDLV30/STEABS ATOMS=(1 5)
M V30 END COLLECTION
M V30 BEGIN SGROUP
M V30 1 SUP 1 ATOMS=(1 10) XBONDS=(1 9) BRKXYZ=(9 0.519550 -0.300100 0.00000-
M V30 0 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 9) XBONDS=(1 8) BRKXYZ=(9 -0.519250 -0.300650 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=(8 1 2 3 4 5 6 7 8) XBONDS=(2 8 9) BRKXYZ=(9 0.519250 0.-
M V30 300650 0.000000 -0.519550 0.300100 0.000000 0.000000 0.000000 0.000000-
M V30 ) LABEL=L CLASS=AA SAP=(3 8 10 Al) SAP=(3 6 9 Br) NATREPLACE=AA/L
M V30 END SGROUP
M V30 END CTAB
M V30 TEMPLATE 5 AA/Pro/P/ NATREPLACE=AA/P
M V30 BEGIN CTAB
M V30 COUNTS 9 9 3 0 0
M V30 BEGIN ATOM
M V30 1 C 0.0018 1.6555 0.0 0
M V30 2 C -1.4799 1.889 0.0 0
M V30 3 C -2.1599 0.5519 0.0 0
M V30 4 N -1.0984 -0.5079 0.0 0
M V30 5 C 0.2376 0.1741 0.0 0 CFG=2
M V30 6 C 1.5717 -0.5079 0.0 0
M V30 7 O 1.6336 -1.7063 0.0 0
M V30 8 O 2.5787 0.1448 0.0 0
M V30 9 H -1.2852 -1.6933 0.0 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 5 1 CFG=1
M V30 3 1 2 3
M V30 4 1 3 4
M V30 5 1 4 5
M V30 6 1 5 6
M V30 7 2 6 7
M V30 8 1 6 8
M V30 9 1 4 9
M V30 END BOND
M V30 BEGIN COLLECTION
M V30 MDLV30/STEABS ATOMS=(1 5)
M V30 END COLLECTION
M V30 BEGIN SGROUP
M V30 1 SUP 1 ATOMS=(1 9) XBONDS=(1 9) BRKXYZ=(9 0.093400 0.592700 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 8) XBONDS=(1 8) BRKXYZ=(9 -0.503500 -0.326350 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=(7 1 2 3 4 5 6 7) XBONDS=(2 9 8) BRKXYZ=(9 -0.093400 -0.-
M V30 592700 0.000000 0.503500 0.326350 0.000000 0.000000 0.000000 0.000000)-
M V30 LABEL=P CLASS=AA SAP=(3 4 9 Al) SAP=(3 6 8 Br) NATREPLACE=AA/P
M V30 END SGROUP
M V30 END CTAB
M V30 END TEMPLATE
M END
|
