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|
-INDIGO-01302515192D
0 0 0 0 0 0 0 0 0 0 0 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 45 0 0 0
M V30 BEGIN ATOM
M V30 1 R 14.5586 -7.61172 0.0 0 CLASS=SUGAR SEQID=1 ATTCHORD=(4 2 Cx 5 Br)
M V30 2 T 14.5586 -9.11172 0.0 0 CLASS=BASE SEQID=1 ATTCHORD=(4 1 Al 21 Ch)
M V30 3 R 17.5586 -7.61172 0.0 0 CLASS=SUGAR SEQID=2 ATTCHORD=(6 4 Cx 5 Al 8-
M V30 Br)
M V30 4 C 17.5586 -9.11172 0.0 0 CLASS=BASE SEQID=2 ATTCHORD=(4 3 Al 24 Ch)
M V30 5 P 16.0586 -7.61172 0.0 0 CLASS=PHOSPHATE SEQID=1 ATTCHORD=(4 1 Al 3 -
M V30 Br)
M V30 6 R 20.5586 -7.61172 0.0 0 CLASS=SUGAR SEQID=3 ATTCHORD=(6 7 Cx 8 Al 1-
M V30 1 Br)
M V30 7 G 20.5586 -9.11172 0.0 0 CLASS=BASE SEQID=3 ATTCHORD=(4 6 Al 27 Ch)
M V30 8 P 19.0586 -7.61172 0.0 0 CLASS=PHOSPHATE SEQID=2 ATTCHORD=(4 3 Al 6 -
M V30 Br)
M V30 9 R 23.5586 -7.61172 0.0 0 CLASS=SUGAR SEQID=4 ATTCHORD=(6 10 Cx 11 Al-
M V30 14 Br)
M V30 10 C 23.5586 -9.11172 0.0 0 CLASS=BASE SEQID=4 ATTCHORD=(4 9 Al 30 Ch)
M V30 11 P 22.0586 -7.61172 0.0 0 CLASS=PHOSPHATE SEQID=3 ATTCHORD=(4 6 Al 9-
M V30 Br)
M V30 12 R 26.5586 -7.61172 0.0 0 CLASS=SUGAR SEQID=5 ATTCHORD=(6 13 Cx 14 A-
M V30 l 17 Br)
M V30 13 C 26.5586 -9.11172 0.0 0 CLASS=BASE SEQID=5 ATTCHORD=(4 12 Al 33 Ch)
M V30 14 P 25.0586 -7.61172 0.0 0 CLASS=PHOSPHATE SEQID=4 ATTCHORD=(4 9 Al 1-
M V30 2 Br)
M V30 15 R 29.5586 -7.61172 0.0 0 CLASS=SUGAR SEQID=6 ATTCHORD=(6 16 Cx 17 A-
M V30 l 20 Br)
M V30 16 C 29.5586 -9.11172 0.0 0 CLASS=BASE SEQID=6 ATTCHORD=(4 15 Al 36 Ch)
M V30 17 P 28.0586 -7.61172 0.0 0 CLASS=PHOSPHATE SEQID=5 ATTCHORD=(4 12 Al -
M V30 15 Br)
M V30 18 R 32.5586 -7.61172 0.0 0 CLASS=SUGAR SEQID=7 ATTCHORD=(4 19 Cx 20 A-
M V30 l)
M V30 19 T 32.5586 -9.11172 0.0 0 CLASS=BASE SEQID=7 ATTCHORD=(4 18 Al 40 Ch)
M V30 20 P 31.0586 -7.61172 0.0 0 CLASS=PHOSPHATE SEQID=6 ATTCHORD=(4 15 Al -
M V30 18 Br)
M V30 21 A 14.5586 -10.6117 0.0 0 CLASS=BASE SEQID=1 ATTCHORD=(4 22 Al 2 Ch)
M V30 22 R 14.5586 -12.1117 0.0 0 CLASS=SUGAR SEQID=1 ATTCHORD=(4 21 Cx 23 B-
M V30 r)
M V30 23 P 16.0586 -12.1117 0.0 0 CLASS=PHOSPHATE SEQID=1 ATTCHORD=(4 22 Al -
M V30 25 Br)
M V30 24 G 17.5586 -10.6117 0.0 0 CLASS=BASE SEQID=2 ATTCHORD=(4 25 Al 4 Ch)
M V30 25 R 17.5586 -12.1117 0.0 0 CLASS=SUGAR SEQID=2 ATTCHORD=(6 24 Cx 26 B-
M V30 r 23 Al)
M V30 26 P 19.0586 -12.1117 0.0 0 CLASS=PHOSPHATE SEQID=2 ATTCHORD=(4 25 Al -
M V30 28 Br)
M V30 27 C 20.5586 -10.6117 0.0 0 CLASS=BASE SEQID=3 ATTCHORD=(4 28 Al 7 Ch)
M V30 28 R 20.5586 -12.1117 0.0 0 CLASS=SUGAR SEQID=3 ATTCHORD=(6 27 Cx 29 B-
M V30 r 26 Al)
M V30 29 P 22.0586 -12.1117 0.0 0 CLASS=PHOSPHATE SEQID=3 ATTCHORD=(4 28 Al -
M V30 31 Br)
M V30 30 G 23.5586 -10.6117 0.0 0 CLASS=BASE SEQID=4 ATTCHORD=(4 31 Al 10 Ch)
M V30 31 R 23.5586 -12.1117 0.0 0 CLASS=SUGAR SEQID=4 ATTCHORD=(6 30 Cx 32 B-
M V30 r 29 Al)
M V30 32 P 25.0586 -12.1117 0.0 0 CLASS=PHOSPHATE SEQID=4 ATTCHORD=(4 31 Al -
M V30 34 Br)
M V30 33 G 26.5586 -10.6117 0.0 0 CLASS=BASE SEQID=5 ATTCHORD=(4 34 Al 13 Ch)
M V30 34 R 26.5586 -12.1117 0.0 0 CLASS=SUGAR SEQID=5 ATTCHORD=(6 33 Cx 35 B-
M V30 r 32 Al)
M V30 35 P 28.0586 -12.1117 0.0 0 CLASS=PHOSPHATE SEQID=5 ATTCHORD=(4 34 Al -
M V30 37 Br)
M V30 36 G 29.5586 -10.6117 0.0 0 CLASS=BASE SEQID=6 ATTCHORD=(4 37 Al 16 Ch)
M V30 37 R 29.5586 -12.1117 0.0 0 CLASS=SUGAR SEQID=6 ATTCHORD=(6 36 Cx 38 B-
M V30 r 35 Al)
M V30 38 P 31.0586 -12.1117 0.0 0 CLASS=PHOSPHATE SEQID=6 ATTCHORD=(4 37 Al -
M V30 39 Br)
M V30 39 R 32.5586 -12.1117 0.0 0 CLASS=SUGAR SEQID=7 ATTCHORD=(4 40 Cx 38 A-
M V30 l)
M V30 40 A 32.5586 -10.6117 0.0 0 CLASS=BASE SEQID=7 ATTCHORD=(4 39 Al 19 Ch)
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 1 5
M V30 4 1 5 3
M V30 5 1 6 7
M V30 6 1 3 8
M V30 7 1 8 6
M V30 8 1 9 10
M V30 9 1 6 11
M V30 10 1 11 9
M V30 11 1 12 13
M V30 12 1 9 14
M V30 13 1 14 12
M V30 14 1 15 16
M V30 15 1 12 17
M V30 16 1 17 15
M V30 17 1 18 19
M V30 18 1 15 20
M V30 19 1 20 18
M V30 20 1 21 22
M V30 21 1 22 23
M V30 22 10 2 21
M V30 23 1 24 25
M V30 24 1 25 26
M V30 25 1 23 25
M V30 26 10 4 24
M V30 27 1 27 28
M V30 28 1 28 29
M V30 29 1 26 28
M V30 30 10 7 27
M V30 31 1 30 31
M V30 32 1 31 32
M V30 33 1 29 31
M V30 34 10 10 30
M V30 35 1 33 34
M V30 36 1 34 35
M V30 37 1 32 34
M V30 38 10 13 33
M V30 39 1 36 37
M V30 40 1 37 38
M V30 41 1 35 37
M V30 42 10 16 36
M V30 43 1 39 40
M V30 44 1 38 39
M V30 45 10 19 40
M V30 END BOND
M V30 END CTAB
M V30 BEGIN TEMPLATE
M V30 TEMPLATE 1 SUGAR/Rib/R NATREPLACE=SUGAR/R
M V30 BEGIN CTAB
M V30 COUNTS 12 12 4 0 0
M V30 BEGIN ATOM
M V30 1 O -1.1017 -1.0663 0.0 0
M V30 2 C -0.5897 0.3436 0.0 0 CFG=1
M V30 3 C 0.0809 -1.9889 0.0 0 CFG=2
M V30 4 C 0.9095 0.2924 0.0 0 CFG=2
M V30 5 C 1.3239 -1.1493 0.0 0 CFG=1
M V30 6 O 1.8285 1.4755 0.0 0
M V30 7 O 2.4518 -1.5589 0.0 0
M V30 8 C -1.431 1.5834 0.0 0
M V30 9 O 0.0399 -3.1881 0.0 0
M V30 10 O -2.9279 1.4755 0.0 0
M V30 11 H -3.6017 2.4684 0.0 0
M V30 12 H 3.0174 1.3125 0.0 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 3
M V30 3 1 2 4
M V30 4 1 2 8 CFG=3
M V30 5 1 3 5
M V30 6 1 3 9 CFG=3
M V30 7 1 4 5
M V30 8 1 4 6 CFG=1
M V30 9 1 5 7 CFG=1
M V30 10 1 6 12
M V30 11 1 8 10
M V30 12 1 10 11
M V30 END BOND
M V30 BEGIN COLLECTION
M V30 MDLV30/STEABS ATOMS=(4 2 3 4 5)
M V30 END COLLECTION
M V30 BEGIN SGROUP
M V30 1 SUP 1 ATOMS=(1 11) XBONDS=(1 12) BRKXYZ=(9 0.336900 -0.496450 0.0000-
M V30 00 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LABEL=H CLAS-
M V30 S=LGRP
M V30 2 SUP 2 ATOMS=(1 12) XBONDS=(1 10) BRKXYZ=(9 -0.594450 0.081500 0.0000-
M V30 00 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LABEL=H CLAS-
M V30 S=LGRP
M V30 3 SUP 3 ATOMS=(1 9) XBONDS=(1 6) BRKXYZ=(9 0.020500 0.599600 0.000000 -
M V30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LABEL=OH CLASS=-
M V30 LGRP
M V30 4 SUP 4 ATOMS=(9 1 2 3 4 5 6 7 8 10) XBONDS=(3 6 10 12) BRKXYZ=(9 -0.0-
M V30 20500 -0.599600 0.000000 0.594450 -0.081500 0.000000 0.000000 0.000000-
M V30 0.000000) BRKXYZ=(9 -0.336900 0.496450 0.000000 0.000000 0.000000 0.0-
M V30 00000 0.000000 0.000000 0.000000) LABEL=R CLASS=SUGAR SAP=(3 10 11 Al)-
M V30 SAP=(3 6 12 Br) SAP=(3 3 9 Cx) NATREPLACE=SUGAR/R
M V30 END SGROUP
M V30 END CTAB
M V30 TEMPLATE 2 BASE/Thy/T NATREPLACE=BASE/T
M V30 BEGIN CTAB
M V30 COUNTS 10 10 2 0 0
M V30 BEGIN ATOM
M V30 1 C 1.8617 1.3499 0.0 0
M V30 2 C 1.1117 0.0509 0.0 0
M V30 3 C -0.3883 0.0509 0.0 0
M V30 4 N -1.1382 1.35 0.0 0
M V30 5 C -0.3882 2.649 0.0 0
M V30 6 N 1.1117 2.6489 0.0 0
M V30 7 O 3.0618 1.3499 0.0 0
M V30 8 O -0.9882 3.6882 0.0 0
M V30 9 H -2.3383 1.35 0.0 0
M V30 10 C 1.7117 -0.9884 0.0 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 1 7
M V30 2 1 1 6
M V30 3 1 1 2
M V30 4 2 2 3
M V30 5 1 3 4
M V30 6 1 4 5
M V30 7 1 4 9
M V30 8 2 5 8
M V30 9 1 5 6
M V30 10 1 2 10
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 1 ATOMS=(1 9) XBONDS=(1 7) BRKXYZ=(9 0.600050 0.000000 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=(9 1 2 3 4 5 6 7 8 10) XBONDS=(1 7) BRKXYZ=(9 -0.600050 -
M V30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.00000-
M V30 0) LABEL=T CLASS=BASE SAP=(3 4 9 Al) SAP=(3 8 0 Ch) SAP=(3 6 0 Ch) SAP=(3 7 0 Ch) NATREPLACE=BASE/T
M V30 END SGROUP
M V30 END CTAB
M V30 TEMPLATE 3 BASE/Cyt/C NATREPLACE=BASE/C
M V30 BEGIN CTAB
M V30 COUNTS 9 9 2 0 0
M V30 BEGIN ATOM
M V30 1 C 1.8617 1.3499 0.0 0
M V30 2 C 1.1117 2.6489 0.0 0
M V30 3 C -0.3882 2.649 0.0 0
M V30 4 N -1.1382 1.35 0.0 0
M V30 5 C -0.3883 0.0509 0.0 0
M V30 6 N 1.1117 0.0509 0.0 0
M V30 7 N 3.0618 1.3499 0.0 0
M V30 8 O -0.9884 -0.9883 0.0 0
M V30 9 H -2.3383 1.35 0.0 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 1 6
M V30 3 1 1 7
M V30 4 2 2 3
M V30 5 1 3 4
M V30 6 1 4 5
M V30 7 1 4 9
M V30 8 1 5 6
M V30 9 2 5 8
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 1 ATOMS=(1 9) XBONDS=(1 7) BRKXYZ=(9 0.600050 0.000000 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=(8 1 2 3 4 5 6 7 8) XBONDS=(1 7) BRKXYZ=(9 -0.600050 0.0-
M V30 00000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) -
M V30 LABEL=C CLASS=BASE SAP=(3 4 9 Al) SAP=(3 8 0 Ch) SAP=(3 6 0 Ch) SAP=(3 7 0 Ch) NATREPLACE=BASE/C
M V30 END SGROUP
M V30 END CTAB
M V30 TEMPLATE 4 PHOSPHATE/P/P NATREPLACE=PHOSPHATE/P
M V30 BEGIN CTAB
M V30 COUNTS 5 4 3 0 0
M V30 BEGIN ATOM
M V30 1 P -0.2399 0.0 0.0 0
M V30 2 O -1.4399 0.0 0.0 0
M V30 3 O 0.3598 -1.0394 0.0 0
M V30 4 O 0.9601 0.0 0.0 0
M V30 5 O 0.3598 1.0394 0.0 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 1 3
M V30 3 1 1 4
M V30 4 1 1 5
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 1 ATOMS=(1 2) XBONDS=(1 1) BRKXYZ=(9 0.600000 0.000000 0.000000 -
M V30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LABEL=OH CLASS=-
M V30 LGRP
M V30 2 SUP 2 ATOMS=(1 4) XBONDS=(1 3) BRKXYZ=(9 -0.600000 0.000000 0.000000-
M V30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LABEL=OH CLASS-
M V30 =LGRP
M V30 3 SUP 3 ATOMS=(3 1 3 5) XBONDS=(2 1 3) BRKXYZ=(9 -0.600000 0.000000 0.-
M V30 000000 0.600000 0.000000 0.000000 0.000000 0.000000 0.000000) LABEL=P -
M V30 CLASS=PHOSPHATE SAP=(3 1 2 Al) SAP=(3 1 4 Br) NATREPLACE=PHOSPHATE/P
M V30 END SGROUP
M V30 END CTAB
M V30 TEMPLATE 5 BASE/Gua/G NATREPLACE=BASE/G
M V30 BEGIN CTAB
M V30 COUNTS 12 13 2 0 0
M V30 BEGIN ATOM
M V30 1 C 1.0354 0.2498 0.0 0
M V30 2 C -0.0792 -0.754 0.0 0
M V30 3 C -1.5057 -0.2906 0.0 0
M V30 4 N -1.8177 1.1766 0.0 0
M V30 5 C -0.7031 2.1804 0.0 0
M V30 6 N 0.7235 1.717 0.0 0
M V30 7 N -2.3871 -1.5034 0.0 0
M V30 8 C -1.5053 -2.7168 0.0 0
M V30 9 N -0.0787 -2.2532 0.0 0
M V30 10 O 2.1768 -0.1209 0.0 0
M V30 11 N -0.9527 3.3542 0.0 0
M V30 12 H -3.5871 -1.5034 0.0 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 1 10
M V30 2 1 1 6
M V30 3 1 1 2
M V30 4 1 9 2
M V30 5 2 2 3
M V30 6 1 7 3
M V30 7 1 3 4
M V30 8 2 4 5
M V30 9 1 5 6
M V30 10 1 5 11
M V30 11 1 7 8
M V30 12 1 7 12
M V30 13 2 8 9
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 1 ATOMS=(1 12) XBONDS=(1 12) BRKXYZ=(9 0.600000 0.000000 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=(11 1 2 3 4 5 6 7 8 9 10 11) XBONDS=(1 12) BRKXYZ=(9 -0.-
M V30 600000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -
M V30 0.000000) LABEL=G CLASS=BASE SAP=(3 7 12 Al) SAP=(3 11 0 Ch) SAP=(3 6 0 Ch) SAP=(3 10 0 Ch) NATREPLACE=BASE/G
M V30 END SGROUP
M V30 END CTAB
M V30 TEMPLATE 6 BASE/Ade/A NATREPLACE=BASE/A
M V30 BEGIN CTAB
M V30 COUNTS 11 12 2 0 0
M V30 BEGIN ATOM
M V30 1 C 1.0354 0.2498 0.0 0
M V30 2 C -0.0792 -0.754 0.0 0
M V30 3 C -1.5057 -0.2906 0.0 0
M V30 4 N -1.8177 1.1766 0.0 0
M V30 5 C -0.7031 2.1804 0.0 0
M V30 6 N 0.7235 1.717 0.0 0
M V30 7 N -2.3871 -1.5034 0.0 0
M V30 8 C -1.5053 -2.7168 0.0 0
M V30 9 N -0.0787 -2.2532 0.0 0
M V30 10 N 2.1768 -0.1209 0.0 0
M V30 11 H -3.5871 -1.5034 0.0 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 10
M V30 2 2 1 6
M V30 3 1 1 2
M V30 4 1 9 2
M V30 5 2 2 3
M V30 6 1 7 3
M V30 7 1 3 4
M V30 8 2 4 5
M V30 9 1 5 6
M V30 10 1 7 8
M V30 11 1 7 11
M V30 12 2 8 9
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 1 ATOMS=(1 11) XBONDS=(1 11) BRKXYZ=(9 0.600000 0.000000 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=(10 1 2 3 4 5 6 7 8 9 10) XBONDS=(1 11) BRKXYZ=(9 -0.600-
M V30 000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.0-
M V30 00000) LABEL=A CLASS=BASE SAP=(3 7 11 Al) SAP=(3 5 0 Ch) SAP=(3 6 0 Ch) SAP=(3 10 0 Ch) NATREPLACE=BASE/A
M V30 END SGROUP
M V30 END CTAB
M V30 END TEMPLATE
M END
|
