scaffold: CC1C(O)=CC(C(C)C=1)C full scaffold: C%91C1C(O%92)=C%93C(C(C%94%95)C%96=1)C%97%98.[*:1]%94%97.[*:2]%95.[*:3]%98.[*:4]%93.[*:5]%91%92.[*:6]%96 |$;;;;;;;;;;_R1;_R2;_R3;_R4;_R5;_R6$| Molecule: CC1C(O)=CC2C(CC3C(C2)CCCC3)C=1 |ha:0,1,2,3,4,5,6,7,10,15,hb:0,1,2,3,4,5,6,10,16,17| decomposed molecule: CC1=CC(C%91)C(C%92)C=C1O.[*:1]%91%92 |$;;;;;;;;;;_R1$,RG:_R1={C1CCCC%91C%921.[*:2]%91.[*:1]%92 |$;;;;;;_AP2;_AP1$|}| mapped scaffold: CC1=CC(C)C(C)C=C1O RGROUP #1 fragment #0: C1CCCC%91C%921.[*:2]%91.[*:1]%92 |$;;;;;;_AP2;_AP1$| Number of attachment points: 2 Index: 0. Order 1 Index: 5. Order 2 Number of attachment points: 2 Index: 0. Order 1 Index: 5. Order 2 Number of attachment points: 0 Number of attachment points: 2 IC1CCCCC1I -INDIGO-01000000002D 8 8 0 0 0 0 0 0 0 0999 V2000 4.4341 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6510 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8682 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8682 -2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6510 -3.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4341 -2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0484 0.8000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.0484 -3.3600 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 6 8 1 0 0 0 0 M END Molecule: CC1C(O)=C(C)C(CF)C(CO)C=1 |ha:0,1,2,3,4,6,7,9,10,12,hb:0,1,2,3,5,6,8,9,11,12| decomposed molecule: CC1=CC(C%91)C(C%92)C%93=C1O.[*:4]%93.[*:3]%92.[*:2]%91 |$;;;;;;;;;;_R4;_R3;_R2$,RG:_R2={O%91.[*:1]%91 |$;_AP1$|},_R3={F%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|}| mapped scaffold: CC1=CC(C)C(C)C=C1O RGROUP #2 fragment #0: O%91.[*:1]%91 |$;_AP1$| Number of attachment points: 1 Index: 0. Order 1 Number of attachment points: 1 Index: 0. Order 1 Number of attachment points: 0 Number of attachment points: 1 OI -INDIGO-01000000002D 2 1 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END RGROUP #3 fragment #0: F%91.[*:1]%91 |$;_AP1$| Number of attachment points: 1 Index: 0. Order 1 Number of attachment points: 1 Index: 0. Order 1 Number of attachment points: 0 Number of attachment points: 1 FI -INDIGO-01000000002D 2 1 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END RGROUP #4 fragment #0: C%91.[*:1]%91 |$;_AP1$| Number of attachment points: 1 Index: 0. Order 1 Number of attachment points: 1 Index: 0. Order 1 Number of attachment points: 0 Number of attachment points: 1 CI -INDIGO-01000000002D 2 1 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END Molecule: CC1C(O)=C(C)C2C(COC2)C=1 |ha:0,1,2,3,4,6,7,8,10,11,hb:0,1,2,3,5,6,7,10,11,12| decomposed molecule: CC1=CC(C%91)C(C%92)C%93=C1O.[*:4]%93.[*:1]%92%91 |$;;;;;;;;;;_R4;_R1$,RG:_R1={O%91%92.[*:1]%91.[*:2]%92 |$;_AP1;_AP2$|},_R4={C%91.[*:1]%91 |$;_AP1$|}| mapped scaffold: CC1=CC(C)C(C)C=C1O RGROUP #1 fragment #0: O%91%92.[*:1]%91.[*:2]%92 |$;_AP1;_AP2$| Number of attachment points: 2 Index: 0. Order 1 Index: 0. Order 2 Number of attachment points: 2 Index: 0. Order 1 Index: 0. Order 2 Number of attachment points: 0 Number of attachment points: 2 IOI -INDIGO-01000000002D 3 2 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 0.8000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.3856 0.8000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END RGROUP #4 fragment #0: C%91.[*:1]%91 |$;_AP1$| Number of attachment points: 1 Index: 0. Order 1 Number of attachment points: 1 Index: 0. Order 1 Number of attachment points: 0 Number of attachment points: 1 CI -INDIGO-01000000002D 2 1 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END Molecule: CC1C2C(COC2)C(O)=C2C=1OCC2 |ha:1,2,3,4,6,7,9,10,11,13,hb:1,2,3,6,7,9,10,11,12,15| decomposed molecule: [*:6]C1C(C%91)C(C%92)C%93=C(C%94)C=1O%95.[*:4]%93.[*:5]%95%94.[*:1]%91%92 |$_R6;;;;;;;;;;;_R4;_R5;_R1$,RG:_R1={O%91%92.[*:1]%91.[*:2]%92 |$;_AP1;_AP2$|},_R4={O%91.[*:1]%91 |$;_AP1$|},_R5={C%91%92.[*:1]%91.[*:2]%92 |$;_AP1;_AP2$|},_R6={C%91.[*:1]%91 |$;_AP1$|}| mapped scaffold: CC1=CC(C)C(C)C=C1O RGROUP #1 fragment #0: O%91%92.[*:1]%91.[*:2]%92 |$;_AP1;_AP2$| Number of attachment points: 2 Index: 0. Order 1 Index: 0. Order 2 Number of attachment points: 2 Index: 0. Order 1 Index: 0. Order 2 Number of attachment points: 0 Number of attachment points: 2 IOI -INDIGO-01000000002D 3 2 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 0.8000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.3856 0.8000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END RGROUP #4 fragment #0: O%91.[*:1]%91 |$;_AP1$| Number of attachment points: 1 Index: 0. Order 1 Number of attachment points: 1 Index: 0. Order 1 Number of attachment points: 0 Number of attachment points: 1 OI -INDIGO-01000000002D 2 1 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END RGROUP #5 fragment #0: C%91%92.[*:1]%91.[*:2]%92 |$;_AP1;_AP2$| Number of attachment points: 2 Index: 0. Order 1 Index: 0. Order 2 Number of attachment points: 2 Index: 0. Order 1 Index: 0. Order 2 Number of attachment points: 0 Number of attachment points: 2 ICI -INDIGO-01000000002D 3 2 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 0.8000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.3856 0.8000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END RGROUP #6 fragment #0: C%91.[*:1]%91 |$;_AP1$| Number of attachment points: 1 Index: 0. Order 1 Number of attachment points: 1 Index: 0. Order 1 Number of attachment points: 0 Number of attachment points: 1 CI -INDIGO-01000000002D 2 1 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END *** Testing deco *** CC1CCCC1 CC1CCCCC1 CC(CC%91)CC%92.[*:1]%91%92 |$;;;;;;_R1$| Format: 2000 $MDL REV 1 0100000000 $MOL $HDR -INDIGO-01000000002D $END HDR $CTAB 7 7 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 2 1 0 0 0 0 7 5 1 0 0 0 0 7 4 1 0 0 0 0 M RGP 1 7 1 M AAL 7 2 5 1 4 2 M LOG 1 1 0 0 M END $END CTAB $RGP 1 $CTAB 0 0 0 0 0 0 0 0 0 0999 V2000 M END $END CTAB $END RGP $END MOL Format: 3000 -INDIGO-01000000002D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 7 7 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.0 0.0 0.0 0 M V30 2 C 0.0 0.0 0.0 0 M V30 3 C 0.0 0.0 0.0 0 M V30 4 C 0.0 0.0 0.0 0 M V30 5 C 0.0 0.0 0.0 0 M V30 6 C 0.0 0.0 0.0 0 M V30 7 R# 0.0 0.0 0.0 0 RGROUPS=(1 1) ATTCHORD=(4 5 1 4 2) M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 5 6 M V30 5 1 6 2 M V30 6 1 7 5 M V30 7 1 7 4 M V30 END BOND M V30 END CTAB M V30 BEGIN RGROUP 1 M V30 RLOGIC 0 0 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 BEGIN BOND M V30 END BOND M V30 END CTAB M V30 END RGROUP M END Format: auto $MDL REV 1 0100000000 $MOL $HDR -INDIGO-01000000002D $END HDR $CTAB 7 7 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 2 1 0 0 0 0 7 5 1 0 0 0 0 7 4 1 0 0 0 0 M RGP 1 7 1 M AAL 7 2 5 1 4 2 M LOG 1 1 0 0 M END $END CTAB $RGP 1 $CTAB 0 0 0 0 0 0 0 0 0 0999 V2000 M END $END CTAB $END RGP $END MOL CC(CC%91)CC%92.[*:1]%92%91 |$;;;;;;_R1$,RG:_R1={C%91%92.[*:1]%91.[*:2]%92 |$;_AP1;_AP2$|}| Format: 2000 $MDL REV 1 0100000000 $MOL $HDR -INDIGO-01000000002D $END HDR $CTAB 7 7 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 2 1 0 0 0 0 7 4 1 0 0 0 0 7 5 1 0 0 0 0 M RGP 1 7 1 M LOG 1 1 0 0 M END $END CTAB $RGP 1 $CTAB 1 0 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 M APO 1 1 3 M END $END CTAB $END RGP $END MOL Format: 3000 -INDIGO-01000000002D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 7 7 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.0 0.0 0.0 0 M V30 2 C 0.0 0.0 0.0 0 M V30 3 C 0.0 0.0 0.0 0 M V30 4 C 0.0 0.0 0.0 0 M V30 5 C 0.0 0.0 0.0 0 M V30 6 C 0.0 0.0 0.0 0 M V30 7 R# 0.0 0.0 0.0 0 RGROUPS=(1 1) M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 5 6 M V30 5 1 6 2 M V30 6 1 7 4 M V30 7 1 7 5 M V30 END BOND M V30 END CTAB M V30 BEGIN RGROUP 1 M V30 RLOGIC 0 0 M V30 BEGIN CTAB M V30 COUNTS 1 0 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.0 0.0 0.0 0 ATTCHPT=-1 M V30 END ATOM M V30 BEGIN BOND M V30 END BOND M V30 END CTAB M V30 END RGROUP M END Format: auto $MDL REV 1 0100000000 $MOL $HDR -INDIGO-01000000002D $END HDR $CTAB 7 7 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 2 1 0 0 0 0 7 4 1 0 0 0 0 7 5 1 0 0 0 0 M RGP 1 7 1 M LOG 1 1 0 0 M END $END CTAB $RGP 1 $CTAB 1 0 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 M APO 1 1 3 M END $END CTAB $END RGP $END MOL *** Testing deco *** C1C2CC3CC1C23 C1CCCCC1 C1C%91CC%92CC%931.[*:1]%91%93%92 |$;;;;;;_R1$,RG:_R1={C%91%92%93.[*:1]%91.[*:2]%92.[*:3]%93 |$;_AP1;_AP2;_AP3$|}| Format: 2000 $MDL REV 1 0100000000 $MOL $HDR -INDIGO-01000000002D $END HDR $CTAB 7 9 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 7 2 1 0 0 0 0 7 4 1 0 0 0 0 M RGP 1 7 1 M AAL 7 3 6 1 2 2 4 3 M LOG 1 1 0 0 M END $END CTAB $RGP 1 $CTAB 1 0 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 M APO 1 1 7 M END $END CTAB $END RGP $END MOL Format: 3000 -INDIGO-01000000002D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 7 9 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.0 0.0 0.0 0 M V30 2 C 0.0 0.0 0.0 0 M V30 3 C 0.0 0.0 0.0 0 M V30 4 C 0.0 0.0 0.0 0 M V30 5 C 0.0 0.0 0.0 0 M V30 6 C 0.0 0.0 0.0 0 M V30 7 R# 0.0 0.0 0.0 0 RGROUPS=(1 1) ATTCHORD=(6 6 1 2 2 4 3) M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 4 5 M V30 5 1 5 6 M V30 6 1 6 1 M V30 7 1 7 6 M V30 8 1 7 2 M V30 9 1 7 4 M V30 END BOND M V30 END CTAB M V30 BEGIN RGROUP 1 M V30 RLOGIC 0 0 M V30 BEGIN CTAB M V30 COUNTS 1 0 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.0 0.0 0.0 0 ATTCHPT=7 M V30 END ATOM M V30 BEGIN BOND M V30 END BOND M V30 END CTAB M V30 END RGROUP M END Format: auto $MDL REV 1 0100000000 $MOL $HDR -INDIGO-01000000002D $END HDR $CTAB 7 9 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 7 2 1 0 0 0 0 7 4 1 0 0 0 0 M RGP 1 7 1 M AAL 7 3 6 1 2 2 4 3 M LOG 1 1 0 0 M END $END CTAB $RGP 1 $CTAB 1 0 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 M APO 1 1 7 M END $END CTAB $END RGP $END MOL C1CCCCC1 Format: 2000 -INDIGO-01000000002D 6 6 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 M END Format: 3000 -INDIGO-01000000002D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 6 6 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.0 0.0 0.0 0 M V30 2 C 0.0 0.0 0.0 0 M V30 3 C 0.0 0.0 0.0 0 M V30 4 C 0.0 0.0 0.0 0 M V30 5 C 0.0 0.0 0.0 0 M V30 6 C 0.0 0.0 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 4 5 M V30 5 1 5 6 M V30 6 1 6 1 M V30 END BOND M V30 END CTAB M END Format: auto -INDIGO-01000000002D 6 6 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 M END *** Testing deco *** C1C2CC3CC1C1C2C31 C1CCCCC1 C1C%91CC%92CC%931.[*:1]%93%91%92 |$;;;;;;_R1$,RG:_R1={C1%91C%92C%931.[*:2]%91.[*:3]%92.[*:1]%93 |$;;;_AP2;_AP3;_AP1$|}| Format: 2000 $MDL REV 1 0100000000 $MOL $HDR -INDIGO-01000000002D $END HDR $CTAB 7 9 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 7 6 1 0 0 0 0 7 4 1 0 0 0 0 M RGP 1 7 1 M AAL 7 3 2 1 6 2 4 3 M LOG 1 1 0 0 M END $END CTAB $RGP 1 $CTAB 3 3 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 M APO 3 1 2 2 1 3 4 M END $END CTAB $END RGP $END MOL Format: 3000 -INDIGO-01000000002D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 7 9 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.0 0.0 0.0 0 M V30 2 C 0.0 0.0 0.0 0 M V30 3 C 0.0 0.0 0.0 0 M V30 4 C 0.0 0.0 0.0 0 M V30 5 C 0.0 0.0 0.0 0 M V30 6 C 0.0 0.0 0.0 0 M V30 7 R# 0.0 0.0 0.0 0 RGROUPS=(1 1) ATTCHORD=(6 2 1 6 2 4 3) M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 4 5 M V30 5 1 5 6 M V30 6 1 6 1 M V30 7 1 7 2 M V30 8 1 7 6 M V30 9 1 7 4 M V30 END BOND M V30 END CTAB M V30 BEGIN RGROUP 1 M V30 RLOGIC 0 0 M V30 BEGIN CTAB M V30 COUNTS 3 3 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.0 0.0 0.0 0 ATTCHPT=2 M V30 2 C 0.0 0.0 0.0 0 ATTCHPT=1 M V30 3 C 0.0 0.0 0.0 0 ATTCHPT=4 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 1 M V30 END BOND M V30 END CTAB M V30 END RGROUP M END Format: auto $MDL REV 1 0100000000 $MOL $HDR -INDIGO-01000000002D $END HDR $CTAB 7 9 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 7 6 1 0 0 0 0 7 4 1 0 0 0 0 M RGP 1 7 1 M AAL 7 3 2 1 6 2 4 3 M LOG 1 1 0 0 M END $END CTAB $RGP 1 $CTAB 3 3 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 M APO 3 1 2 2 1 3 4 M END $END CTAB $END RGP $END MOL C1CCCCC1 Format: 2000 -INDIGO-01000000002D 6 6 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 M END Format: 3000 -INDIGO-01000000002D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 6 6 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.0 0.0 0.0 0 M V30 2 C 0.0 0.0 0.0 0 M V30 3 C 0.0 0.0 0.0 0 M V30 4 C 0.0 0.0 0.0 0 M V30 5 C 0.0 0.0 0.0 0 M V30 6 C 0.0 0.0 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 4 5 M V30 5 1 5 6 M V30 6 1 6 1 M V30 END BOND M V30 END CTAB M END Format: auto -INDIGO-01000000002D 6 6 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 M END *** Testing deco *** C1C2CC3CC1C1C2C31 C1C2CC3CC1C23 C%91C1C%92C%93C%94C%95C1.[*:1]%91%93%95.[*:2]%94%92 |$;;;;;;;_R1;_R2$,RG:_R1={C%91C%92%93.[*:3]%91.[*:1]%92.[*:2]%93 |$;;_AP3;_AP1;_AP2$|},| Format: 2000 $MDL REV 1 0100000000 $MOL $HDR -INDIGO-01000000002D $END HDR $CTAB 9 12 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 2 1 0 0 0 0 7 4 1 0 0 0 0 7 5 1 0 0 0 0 8 1 1 0 0 0 0 8 5 1 0 0 0 0 8 4 1 0 0 0 0 9 7 1 0 0 0 0 9 6 1 0 0 0 0 M RGP 2 8 1 9 2 M AAL 8 3 1 1 5 2 4 3 M AAL 9 2 7 1 6 2 M LOG 1 1 0 0 M LOG 1 2 0 0 M END $END CTAB $RGP 1 $CTAB 2 1 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M APO 2 1 4 2 3 M END $END CTAB $END RGP $RGP 2 $CTAB 0 0 0 0 0 0 0 0 0 0999 V2000 M END $END CTAB $END RGP $END MOL Format: 3000 -INDIGO-01000000002D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 9 12 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.0 0.0 0.0 0 M V30 2 C 0.0 0.0 0.0 0 M V30 3 C 0.0 0.0 0.0 0 M V30 4 C 0.0 0.0 0.0 0 M V30 5 C 0.0 0.0 0.0 0 M V30 6 C 0.0 0.0 0.0 0 M V30 7 C 0.0 0.0 0.0 0 M V30 8 R# 0.0 0.0 0.0 0 RGROUPS=(1 1) ATTCHORD=(6 1 1 5 2 4 3) M V30 9 R# 0.0 0.0 0.0 0 RGROUPS=(1 2) ATTCHORD=(4 7 1 6 2) M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 5 6 M V30 5 1 6 2 M V30 6 1 7 4 M V30 7 1 7 5 M V30 8 1 8 1 M V30 9 1 8 5 M V30 10 1 8 4 M V30 11 1 9 7 M V30 12 1 9 6 M V30 END BOND M V30 END CTAB M V30 BEGIN RGROUP 1 M V30 RLOGIC 0 0 M V30 BEGIN CTAB M V30 COUNTS 2 1 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.0 0.0 0.0 0 ATTCHPT=4 M V30 2 C 0.0 0.0 0.0 0 ATTCHPT=-1 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 END BOND M V30 END CTAB M V30 END RGROUP M V30 BEGIN RGROUP 2 M V30 RLOGIC 0 0 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 BEGIN BOND M V30 END BOND M V30 END CTAB M V30 END RGROUP M END Format: auto $MDL REV 1 0100000000 $MOL $HDR -INDIGO-01000000002D $END HDR $CTAB 9 12 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 2 1 0 0 0 0 7 4 1 0 0 0 0 7 5 1 0 0 0 0 8 1 1 0 0 0 0 8 5 1 0 0 0 0 8 4 1 0 0 0 0 9 7 1 0 0 0 0 9 6 1 0 0 0 0 M RGP 2 8 1 9 2 M AAL 8 3 1 1 5 2 4 3 M AAL 9 2 7 1 6 2 M LOG 1 1 0 0 M LOG 1 2 0 0 M END $END CTAB $RGP 1 $CTAB 2 1 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M APO 2 1 4 2 3 M END $END CTAB $END RGP $RGP 2 $CTAB 0 0 0 0 0 0 0 0 0 0999 V2000 M END $END CTAB $END RGP $END MOL C%91C1C%92C%93CC%94C1.[*:3]%91%93.[*:4]%94%92 |$;;;;;;;_R3;_R4$| Format: 2000 $MDL REV 1 0100000000 $MOL $HDR -INDIGO-01000000002D $END HDR $CTAB 9 11 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 8 6 1 0 0 0 0 9 4 1 0 0 0 0 9 7 1 0 0 0 0 M RGP 2 8 3 9 4 M LOG 1 3 0 0 M LOG 1 4 0 0 M END $END CTAB $RGP 3 $CTAB 0 0 0 0 0 0 0 0 0 0999 V2000 M END $END CTAB $END RGP $RGP 4 $CTAB 0 0 0 0 0 0 0 0 0 0999 V2000 M END $END CTAB $END RGP $END MOL Format: 3000 -INDIGO-01000000002D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 9 11 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.0 0.0 0.0 0 M V30 2 C 0.0 0.0 0.0 0 M V30 3 C 0.0 0.0 0.0 0 M V30 4 C 0.0 0.0 0.0 0 M V30 5 C 0.0 0.0 0.0 0 M V30 6 C 0.0 0.0 0.0 0 M V30 7 C 0.0 0.0 0.0 0 M V30 8 R# 0.0 0.0 0.0 0 RGROUPS=(1 3) M V30 9 R# 0.0 0.0 0.0 0 RGROUPS=(1 4) M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 4 5 M V30 5 1 5 6 M V30 6 1 6 7 M V30 7 1 7 2 M V30 8 1 8 1 M V30 9 1 8 6 M V30 10 1 9 4 M V30 11 1 9 7 M V30 END BOND M V30 END CTAB M V30 BEGIN RGROUP 3 M V30 RLOGIC 0 0 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 BEGIN BOND M V30 END BOND M V30 END CTAB M V30 END RGROUP M V30 BEGIN RGROUP 4 M V30 RLOGIC 0 0 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 BEGIN BOND M V30 END BOND M V30 END CTAB M V30 END RGROUP M END Format: auto $MDL REV 1 0100000000 $MOL $HDR -INDIGO-01000000002D $END HDR $CTAB 9 11 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 8 6 1 0 0 0 0 9 4 1 0 0 0 0 9 7 1 0 0 0 0 M RGP 2 8 3 9 4 M LOG 1 3 0 0 M LOG 1 4 0 0 M END $END CTAB $RGP 3 $CTAB 0 0 0 0 0 0 0 0 0 0999 V2000 M END $END CTAB $END RGP $RGP 4 $CTAB 0 0 0 0 0 0 0 0 0 0999 V2000 M END $END CTAB $END RGP $END MOL *** Testing deco *** C1C2CC3CC1C1C2C31 C1C2CC3CC1C23 C1CCCCC1 C1C%91CC%92CC%931.[*:1]%93%91%92 |$;;;;;;_R1$,RG:_R1={C1%91C%92C%931.[*:2]%91.[*:3]%92.[*:1]%93 |$;;;_AP2;_AP3;_AP1$|}| Format: 2000 $MDL REV 1 0100000000 $MOL $HDR -INDIGO-01000000002D $END HDR $CTAB 7 9 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 7 6 1 0 0 0 0 7 4 1 0 0 0 0 M RGP 1 7 1 M AAL 7 3 2 1 6 2 4 3 M LOG 1 1 0 0 M END $END CTAB $RGP 1 $CTAB 3 3 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 M APO 3 1 2 2 1 3 4 M END $END CTAB $END RGP $END MOL Format: 3000 -INDIGO-01000000002D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 7 9 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.0 0.0 0.0 0 M V30 2 C 0.0 0.0 0.0 0 M V30 3 C 0.0 0.0 0.0 0 M V30 4 C 0.0 0.0 0.0 0 M V30 5 C 0.0 0.0 0.0 0 M V30 6 C 0.0 0.0 0.0 0 M V30 7 R# 0.0 0.0 0.0 0 RGROUPS=(1 1) ATTCHORD=(6 2 1 6 2 4 3) M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 4 5 M V30 5 1 5 6 M V30 6 1 6 1 M V30 7 1 7 2 M V30 8 1 7 6 M V30 9 1 7 4 M V30 END BOND M V30 END CTAB M V30 BEGIN RGROUP 1 M V30 RLOGIC 0 0 M V30 BEGIN CTAB M V30 COUNTS 3 3 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.0 0.0 0.0 0 ATTCHPT=2 M V30 2 C 0.0 0.0 0.0 0 ATTCHPT=1 M V30 3 C 0.0 0.0 0.0 0 ATTCHPT=4 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 1 M V30 END BOND M V30 END CTAB M V30 END RGROUP M END Format: auto $MDL REV 1 0100000000 $MOL $HDR -INDIGO-01000000002D $END HDR $CTAB 7 9 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 7 6 1 0 0 0 0 7 4 1 0 0 0 0 M RGP 1 7 1 M AAL 7 3 2 1 6 2 4 3 M LOG 1 1 0 0 M END $END CTAB $RGP 1 $CTAB 3 3 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 M APO 3 1 2 2 1 3 4 M END $END CTAB $END RGP $END MOL C1C%91CC%92CC%931.[*:1]%91%93%92 |$;;;;;;_R1$,RG:_R1={C%91%92%93.[*:1]%91.[*:2]%92.[*:3]%93 |$;_AP1;_AP2;_AP3$|}| Format: 2000 $MDL REV 1 0100000000 $MOL $HDR -INDIGO-01000000002D $END HDR $CTAB 7 9 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 7 2 1 0 0 0 0 7 4 1 0 0 0 0 M RGP 1 7 1 M AAL 7 3 6 1 2 2 4 3 M LOG 1 1 0 0 M END $END CTAB $RGP 1 $CTAB 1 0 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 M APO 1 1 7 M END $END CTAB $END RGP $END MOL Format: 3000 -INDIGO-01000000002D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 7 9 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.0 0.0 0.0 0 M V30 2 C 0.0 0.0 0.0 0 M V30 3 C 0.0 0.0 0.0 0 M V30 4 C 0.0 0.0 0.0 0 M V30 5 C 0.0 0.0 0.0 0 M V30 6 C 0.0 0.0 0.0 0 M V30 7 R# 0.0 0.0 0.0 0 RGROUPS=(1 1) ATTCHORD=(6 6 1 2 2 4 3) M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 4 5 M V30 5 1 5 6 M V30 6 1 6 1 M V30 7 1 7 6 M V30 8 1 7 2 M V30 9 1 7 4 M V30 END BOND M V30 END CTAB M V30 BEGIN RGROUP 1 M V30 RLOGIC 0 0 M V30 BEGIN CTAB M V30 COUNTS 1 0 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.0 0.0 0.0 0 ATTCHPT=7 M V30 END ATOM M V30 BEGIN BOND M V30 END BOND M V30 END CTAB M V30 END RGROUP M END Format: auto $MDL REV 1 0100000000 $MOL $HDR -INDIGO-01000000002D $END HDR $CTAB 7 9 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 7 2 1 0 0 0 0 7 4 1 0 0 0 0 M RGP 1 7 1 M AAL 7 3 6 1 2 2 4 3 M LOG 1 1 0 0 M END $END CTAB $RGP 1 $CTAB 1 0 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 M APO 1 1 7 M END $END CTAB $END RGP $END MOL C1CCCCC1 Format: 2000 -INDIGO-01000000002D 6 6 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 M END Format: 3000 -INDIGO-01000000002D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 6 6 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.0 0.0 0.0 0 M V30 2 C 0.0 0.0 0.0 0 M V30 3 C 0.0 0.0 0.0 0 M V30 4 C 0.0 0.0 0.0 0 M V30 5 C 0.0 0.0 0.0 0 M V30 6 C 0.0 0.0 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 4 5 M V30 5 1 5 6 M V30 6 1 6 1 M V30 END BOND M V30 END CTAB M END Format: auto -INDIGO-01000000002D 6 6 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 M END