CONGEN recordings
PLEASE TYPE YOUR NAME:roussel/28/12/81////
#rest
INPUT FILE:subcon.23m
SUBCON.23M RESTORED
#de s 7subst;ch 11;j 1 10 5 10;br 3 1 7 1;atn 12 n 13 x
(NEW SUBSTRUCTURE)
>bo 3 12 any 3 4 any 4 5 any 5 6 any 6 7 any 7 13 any;dr n
SUBSTRUCTURE 7SUBST:
NON-C ATOMS: 12->N, 13->X
BONDS 13-7, 7-6, 6-5, 5-4, 4-3 AND 12-3 
       ARE OF TYPE 'ANY'

                   11
                   |
                   |
                   |
                   |
                   |
             9----10-----1
            /      |      \
           /       |       \
          /        |        \
         /         |         \
        /          |          \
       8           5           2
       |          / \          |
       |         /   \         |
       |        /     \        |
       |       /       \       |
       |      /         \      |
       7-----6           4-----3
      /                         \
     /                           \
    /                             \
   /                               \
  /                                 \
 13                                  12


>do
7SUBST DEFINED
#sa subcon.28m
#ex
DO YOU WANT TO SAVE YOUR SESSION ON FILE?:n
DO YOU WANT TO SAVE THE RECORDING OF YOUR SESSION ON YOUR OWN FILE?:n
PLEASE TYPE YOUR NAME:H
#RE DIAPRO.STR
DIAPRO.STR RESTORED
#SH CT BIHEX10

SUBSTRUCTURE BIHEX10:

ATOM# TYPE NEIGHBORS    CONFIG
  1     C    8  5  6  2 '0'    
  2     C    3  1
  3     C    7  4  2    '0'    
  4     C    5  3
  5     C    1  6  4    '1'    
  6     C    1  5
  7     O    3
  8     C    1


#EM
#NMRA
Items for NMR analysis: BIHEX10
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HCODE
DATA OUTPUT FILE: DIAPRO.ERR
BIHEX10

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? ZERO
Assigned Shift?
Shift value : 1.66
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.87

>CH- 3 Assigned Shift?
Shift value : 4.3

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? ONE
Assigned Shift?
Shift value : 1.74
2nd *H SHIFT ASSIGNED?
2nd shift value : 2.1

>CH- 5 Assigned Shift?
Shift value : 0.93

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? ZERO
Assigned Shift?
Shift value : 0.78
2nd *H SHIFT ASSIGNED?
2nd shift value : 0.32

-OH 7 Assigned Shift?N

-CH3 8 Assigned Shift?
Shift value : 1.17

--------


1  structures processed.
#EX N N
PLEASE TYPE YOUR NAME:H
#RE DIAPRO.STR
DIAPRO.STR RESTORED
#DEF SUB KETON35
(NEW SUBSTRUCTURE)
>R 6;BR 1 2 8 1 1 1 3 1;ATN 12 O;BO 3 12 2;J 8 5;DR N
THERE IS NO ATOM NUMBERED 12
ERASING ...12 O; BO 3 12 2; J 8 5; DR N
ATOM:
>DONE
KETON35 DEFINED
#FORGET SUB KETON35
SUB ISN'T DEFINED
ERASING ...SUB KETON35
ITEMS TO BE FORGOTTEN:KETON35
FORGETTING KETON35 
SHALL I REALLY FORGET?:Y
#DEF SUB KETON35
(NEW SUBSTRUCTURE)
>R 7;BR 1 2 8 1 1 1 3 1;ATN 12 O;J 5 8;DR
TYPE OF DRAWING:N
SUBSTRUCTURE KETON35:
NON-C ATOMS: 12->O
       11
        |
        |
     2--1
    /   |\10
12-3    |/\
    \   8  7
     \  |\ |
      4-5--\6
           \
            9

>BO 3 12 2
>DR N
SUBSTRUCTURE KETON35:
NON-C ATOMS: 12->O
       11
        |
        |
     2--1
    /   |\10
12=3    |/\
    \   8  7
     \  |\ |
      4-5--\6
           \
            9

>PRO A 1

     11
     :
     :
 7>>>1<<<8
     :
     :
     2

CONFIGURATION ONE

     11
     :
     :
 8>>>1<<<7
     :
     :
     2

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>CONF A 1 ZERO
>PRO A 5

     8
     :
     :
 4>>>5<<<6
     :
     :
     H

CONFIGURATION ONE

     8
     :
     :
 6>>>5<<<4
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>CONF A 5 ZERO
>PRO A 8

     5
     :
     :
10>>>8<<<1
     :
     :
     9

CONFIGURATION ONE

     5
     :
     :
 1>>>8<<<10
     :
     :
     9

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>CONF A 8 ZERO
>DONE
KETON35 DEFINED
#SA DIAPRO.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON DIAPRO.STR
#DEF SUB KETON24
(NEW SUBSTRUCTURE)
>R 7;BR 1 1 2 1 2 1 4 1 3 1;J 5 8;ATN 12 O;BO 3 12 2;DR N
SUBSTRUCTURE KETON24:
NON-C ATOMS: 12->O
   11
    |
    4
   / \   12
  5   \ =
 / \   3
6   8  |
 \  |  |
  7-1--2-10
       |
       9

>PRO A 1

     8
     :
     :
 2>>>1<<<7
     :
     :
     H

CONFIGURATION ONE

     8
     :
     :
 7>>>1<<<2
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>CONF A 1 ONE
>PRO A 2

     10
     :
     :
 3>>>2<<<9
     :
     :
     1

CONFIGURATION ONE

     10
     :
     :
 9>>>2<<<3
     :
     :
     1

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>CONF A 2 ZERO
>PRO A 4

     11
     :
     :
 3>>>4<<<5
     :
     :
     H

CONFIGURATION ONE

     11
     :
     :
 5>>>4<<<3
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>CONF A 4 ZERO
>PRO A 5

     8
     :
     :
 4>>>5<<<6
     :
     :
     H

CONFIGURATION ONE

     8
     :
     :
 6>>>5<<<4
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>CONF A 5 ZERO
>DONE
KETON24 DEFINED
#SA DIAPRO.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON DIAPRO.STR
#DEF SUB KETON23
(NEW SUBSTRUCTURE)
>R 7;BR 1 1 2 1 2 1 4 1 3 1;ATN 12 O;BO 3 12 2;J 8 5;DR N
SUBSTRUCTURE KETON23:
NON-C ATOMS: 12->O
   11
    |
    4
   / \   12
  5   \ =
 / \   3
6   8  |
 \  |  |
  7-1--2-10
       |
       9

>PRO A 1

     8
     :
     :
 2>>>1<<<7
     :
     :
     H

CONFIGURATION ONE

     8
     :
     :
 7>>>1<<<2
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>CONF A 1 ONE
>PRO A 2

     10
     :
     :
 3>>>2<<<9
     :
     :
     1

CONFIGURATION ONE

     10
     :
     :
 9>>>2<<<3
     :
     :
     1

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>CONF A 2 ONE
>PRO A 4

     11
     :
     :
 3>>>4<<<5
     :
     :
     H

CONFIGURATION ONE

     11
     :
     :
 5>>>4<<<3
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>CONF A 4 ONE
>PRO A 5

     8
     :
     :
 4>>>5<<<6
     :
     :
     H

CONFIGURATION ONE

     8
     :
     :
 6>>>5<<<4
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>CONF A 5 ZERO
>DONE
KETON23 DEFINED
#SA DIAPRO.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON DIAPRO.STR
#DEF SUB KETON22
(NEW SUBSTRUCTURE)
>R 7;BR 1 2 8 1 2 1 3 1;ATN 12 O;BO 3 12 2;DR
TYPE OF DRAWING:N
SUBSTRUCTURE KETON22:
NON-C ATOMS: 12->O
   6
  / \
 5   7     10
 |    \   /
 4     1-8
  \   /   \
   3-2     9
  =  |
12  11

>J 5 8;DR N
SUBSTRUCTURE KETON22:
NON-C ATOMS: 12->O
         6
        /|
       5--|-4
      /  |  \
     /   7   3==12
10--8   /   /
   / \ /   /
  9   1---2
           \
            11

>PRO A 1

     8
     :
     :
 2>>>1<<<7
     :
     :
     H

CONFIGURATION ONE

     8
     :
     :
 7>>>1<<<2
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>CONF A 1 ONE
>PRO A 2

     11
     :
     :
 1>>>2<<<3
     :
     :
     H

CONFIGURATION ONE

     11
     :
     :
 3>>>2<<<1
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>CONF A 2 ONE
>PRO A 5

     8
     :
     :
 4>>>5<<<6
     :
     :
     H

CONFIGURATION ONE

     8
     :
     :
 6>>>5<<<4
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>CONF A 5 ZERO
>PRO A 8

     5
     :
     :
10>>>8<<<1
     :
     :
     9

CONFIGURATION ONE

     5
     :
     :
 1>>>8<<<10
     :
     :
     9

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>CONF A 8 ZERO
>DONE
KETON22 DEFINED
#SA DIAPRO.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON DIAPRO.STR
#DEF SUB KETON21
(NEW SUBSTRUCTURE)
>R 7;BR 1 2 8 1 2 1 3 1;ATN 12 O;BO 3 12 2;J 8 5;DR N
SUBSTRUCTURE KETON21:
NON-C ATOMS: 12->O
         6
        /|
       5--|-4
      /  |  \
     /   7   3==12
10--8   /   /
   / \ /   /
  9   1---2
           \
            11

>PRO A 1

     8
     :
     :
 2>>>1<<<7
     :
     :
     H

CONFIGURATION ONE

     8
     :
     :
 7>>>1<<<2
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>CONF A 1 ONE
>PRO A 2

     11
     :
     :
 1>>>2<<<3
     :
     :
     H

CONFIGURATION ONE

     11
     :
     :
 3>>>2<<<1
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>CONF A 2 ZERO
>PRO A 5

     8
     :
     :
 4>>>5<<<6
     :
     :
     H

CONFIGURATION ONE

     8
     :
     :
 6>>>5<<<4
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>CONF A 5 ZERO
>PRO A 8

     5
     :
     :
10>>>8<<<1
     :
     :
     9

CONFIGURATION ONE

     5
     :
     :
 1>>>8<<<10
     :
     :
     9

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>CONF A 8 ZERO
>DONE 
KETON21 DEFINED
#SA DIAPRO.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON DIAPRO.STR
#EX N N
PLEASE TYPE YOUR NAME:schmitz
#restore soxime.001
SOXIME.001 RESTORED
#restore soxime.002
THAT FILE DOESN'T SEEM TO BE A SAVE FILE I MADE
INPUT FILE:
#exit
DO YOU WANT TO SAVE YOUR SESSION ON FILE?:n
DO YOU WANT TO SAVE THE RECORDING OF YOUR SESSION ON YOUR OWN FILE?:n
PLEASE TYPE YOUR NAME:H
#RE DIAPRO.STR
DIAPRO.STR RESTORED
#EM NMRA
Items for NMR analysis: KETON24
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HCODE
DATA OUTPUT FILE: KET24
KETON24

>CH- 1 Assigned Shift?
Shift value : 1.97

>CH- 4 Assigned Shift?
Shift value : 2.24

>CH- 5 Assigned Shift?
Shift value : 2.16

-CH2- 6 

      H*          H           H*
      |           |           |
   7>>C<<5     7>>C<<5     7>>C<<5
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? ONE
Assigned Shift?
Shift value : 1.82
2nd *H SHIFT ASSIGNED?N

-CH2- 7 

      H*          H           H*
      |           |           |
   6>>C<<1     6>>C<<1     6>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? ZERO
Assigned Shift?
Shift value : 1.61
2nd *H SHIFT ASSIGNED?N

-CH2- 8 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? ONE
Assigned Shift?
Shift value : 1.71
2nd *H SHIFT ASSIGNED?
2nd shift value : 2.3

-CH3 9 Assigned Shift?
Shift value : 1.16

-CH3 10 Assigned Shift?
Shift value : 1.05

-CH3 11 Assigned Shift?
Shift value : 1.21

--------


1  structures processed.
##RE DIAPRO.STR
DIAPRO.STR RESTORED
#EM NMRA
Items for NMR analysis: KETON23
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI HCODE
DATA OUTPUT FILE: KET23
KETON23

>CH- 1 Assigned Shift?
Shift value : 2.02

>CH- 4 Assigned Shift?
Shift value : 2.71

>CH- 5 Assigned Shift?
Shift value : 2.23

-CH2- 6 

      H*          H           H*
      |           |           |
   7>>C<<5     7>>C<<5     7>>C<<5
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 7 

      H*          H           H*
      |           |           |
   6>>C<<1     6>>C<<1     6>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? ONE
Assigned Shift?
Shift value : 1.37
2nd *H SHIFT ASSIGNED?N

-CH2- 8 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? ONE
Assigned Shift?
Shift value : 2.32
2nd *H SHIFT ASSIGNED?
2nd shift value : N
I WAS EXPECTING A FLOATING-POINT NUMBER OR A NUMBER
2nd shift value : 

-CH3 9 Assigned Shift?N

-CH3 10 Assigned Shift?N

-CH3 11 Assigned Shift?N

--------


1  structures processed.
#EX N N
PLEASE TYPE YOUR NAME:TOMS PRACTI CE SESSION
#?
CONSTRAINT ALTERNATIVE GENERATE DRAW DEFINE FIX SHOW
FORGET SEARCH SAVE RESTORE PRESUPPOSE SURVEY BLEACH EXIT
#DEFINE MOLFORM,
DEFINING ATOM ...
VALENCE:
MOLECULAR FORMULA:C 8 H 10
MOLECULAR FORMULA DEFINED
#DEF
DEFINITION TYPE:SUBS
NAME:ETHBZ
(NEW SUBSTRUCTURE)
>?
CHAIN  RING   BRANCH LINK   JOIN   BORD SDRAW HYBRIDIZATION
ATNAME HRANGE FREEV  TAG    LNODE  ARTYPE  UNJOIN CLEAVE COLOR
ERASE  SHOW   DRAW   GET    CONFIG PROJECT DISPLAY DONE   HALT
>RING 6
>DRAWNUM
DRAWNUM IS NOT AN EXPECTED KEYWORD HERE
>D/
D/ IS NOT AN EXPECTED KEYWORD HERE
>?
CHAIN  RING   BRANCH LINK   JOIN   BORD SDRAW HYBRIDIZATION
ATNAME HRANGE FREEV  TAG    LNODE  ARTYPE  UNJOIN CLEAVE COLOR
ERASE  SHOW   DRAW   GET    CONFIG PROJECT DISPLAY DONE   HALT
>DRAW
TYPE OF DRAWING:NUM
SUBSTRUCTURE ETHBZ:
  4-5
 /   \
3     6
 \   /
  2-1

>BORD 1 2 2
>BORD 3 4 2
>FORD 5 6 2
FORD IS NOT AN EXPECTED KEYWORD HERE
ERASING ...FORD 5 6 2
>BORD 5 6 2
>BCHAQININ 2
BCHAQININ IS NOT AN EXPECTED KEYWORD HERE
ERASING ...BCHAQININ 2
>?
CHAIN  RING   BRANCH LINK   JOIN   BORD SDRAW HYBRIDIZATION
ATNAME HRANGE FREEV  TAG    LNODE  ARTYPE  UNJOIN CLEAVE COLOR
ERASE  SHOW   DRAW   GET    CONFIG PROJECT DISPLAY DONE   HALT
>CHAIN
CHAIN LENGTH:2
>DRAW NUM
SUBSTRUCTURE ETHBZ:
  4=3
 /   \
5     2
 =   =
  6-1

7-8

>JOIN 6 7
>DRAW NUM
SUBSTRUCTURE ETHBZ:
  2=1
 /   \
3     6-7-8
 =   =
  4-5

>?
CHAIN  RING   BRANCH LINK   JOIN   BORD SDRAW HYBRIDIZATION
ATNAME HRANGE FREEV  TAG    LNODE  ARTYPE  UNJOIN CLEAVE COLOR
ERASE  SHOW   DRAW   GET    CONFIG PROJECT DISPLAY DONE   HALT
>DONE
ETHBZ DEFINED
#SHOW
WHAT TO SHOW:CTABLE
FOR WHICH CASE(S):1
THERE ARE NO CASES; ONLY SUBSTRUCTURE NAMES
MAKE ANY SENSE AT THIS POINT
FOR WHICH CASE(S):ETHBAZ
ETHBAZ ISN'T DEFINED
FOR WHICH CASE(S):
#CONST
SUBSTRUCTURE NAME:ETHBZ
RANGE OF OCCURRENCES:EXASCTLY 1
EXASCTLY IS NOT AN EXPECTED KEYWORD HERE
ERASING ...EXASCTLY 1
RANGE OF OCCURRENCES:EXACTLY 1
.
1 CASE WAS OBTAINED
#GENERATE
#.
1 STRUCTURE WAS GENERATED
TRANSFERRING CONTROL TO STRCHK...
#NMRANALYZE
Items for NMR analysis: #1
Is configurational stereochemistry to be utilised? N

Select format(s) of output
>?
DIAGNOSTIC SHORT LISPFILE ASSIGNFILE CORRELATE DATAFILE DONE
>SHORT
>DON E
E IS NOT AN EXPECTED KEYWORD HERE
ERASING ...E

C13 Library file: RANLIB

Compound name: #1

NODE  MULT  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  8     s     0      70.8   224.5   164.3    25.2   2507
  7     d     0      92.3   211.6   132.3    16.8   1148
  6     d     1     119.1   130.8   122.4     5.6      4
  5     d     1     139.5   142.0   140.5     1.1      4
  4     d     1     137.5   139.1   138.3     1.1      2
  3     d     1     137.5   139.1   138.3     1.1      2
  2     t     1      24.9    37.6    28.6     2.7     25
  1     q     2       7.3    13.3    10.3     1.9     25
#DRAW 
TYPE OF DRAWING:NUM
ITEMS TO BE DRAWN:#1

#1:

      6=5
     /   \
1-2-8     3
     =   =
      7-4

#?
PRUNE DRAW DEFINE FIX SHOW FORGET
SEARCH SAVE RESTORE EXIT SURVEY STEREO AROMATIZE
NMRANALYZE MSANALYZE NMRDATA BUILD3D
#MSANALYZE
Are you using low resolution mass spectra? Y
Processing option : ?
(rank structures, or just predict their spectra)
Processing option : PRED

--- FUNCTIONS FOR MASS SPECTRAL ANALYSIS ---
Prediction method :HALF
File with parameters : 

Parameters. 
-------------------------
Single bond breaks,   Plausibility : 1
Aromatic bond breaks, Plausibility : 0
Multiple bond breaks, Plausibility : .1
Adjacent breaks,      Plausibility : .3
Do you want to define bond break plausibilities in substructures? N

-------------------------
Molecular ion,        Plausibility : 1
Minimum plausibility for ions to be accepted: .1

-------------------------
Define complexity of fragmentation process.
Allow fragmentation of fused/bridged rings?N
Allow simple ring cleavages?N
ONLY ACYCLIC BONDS WILL BE CLEAVED.
Maximum steps per process : 2
2 step process, Plausibility : .1
Maximum bonds to break in a process : 2

-------------------------
Any neutral losses?N

Any hydrogen transfers?N

Minimum mass of interest : 15
Should the spectrum listings go to a file?N

STRUCTURE #1
15 
29 
77 
91 
106 

#DRAW NUM
ITEMS TO BE DRAWN:#1

#1:

      6=5
     /   \
1-2-8     3
     =   =
      7-4

#?
PRUNE DRAW DEFINE FIX SHOW FORGET
SEARCH SAVE RESTORE EXIT SURVEY STEREO AROMATIZE
NMRANALYZE MSANALYZE NMRDATA BUILD3D
#EXIT
DO YOU WANT TO SAVE YOUR SESSION ON FILE?:N
DO YOU WANT TO SAVE THE RECORDING OF YOUR SESSION ON YOUR OWN FILE?:N
PLEASE TYPE YOUR NAME:H
#RE DIAPRO.STR
DIAPRO.STR RESTORED
#SH ST
YOU CURRENTLY HAVE NO STRUCTURES

CURRENT DEFINITIONS:
ATOMS(VALENCES IN PARENTHESES): H(1) C(4) N(3) O(2) S(2) F(1) BR(1)
                                CL(1) I(1) SO2(2) SO(2) PO(3) P(3)
                                NO2(1) NO(3) D(1) O-(1) N+(4)
SUBSTRUCTURES: BIHEX1 BIHEX2 BIHEX3 BIHEX4 BIHEX5 BIHEX6 BIHEX7 BIHEX8
               BIHEX9 BIHEX10 BIHEX11 NORCAMPHOR1 KETON35 KETON24
               KETON23 KETON22 KETON21 KETON21B KETON8 KETON7

AROMATIC TEMPLATES:NONE

MOLECULAR FORMULA IS CURRENTLY NOT DEFINED
##Y
Y IS NOT AN EXPECTED KEYWORD HERE
#H
H IS NOT AN EXPECTED KEYWORD HERE
#EM NMRA
Items for NMR analysis: KETON24,KETON23,KETON22,KETON21,KETON21B,KETON8,
...KETON7
Is configurational stereochemistry to be utilised? YT
I AM EXPECTING A YES OR NO ANSWER HERE
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HCODE
DATA OUTPUT FILE: KETON.DAT
KETON24

>CH- 1 Assigned Shift?N

>CH- 4 Assigned Shift?N

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   7>>C<<5     7>>C<<5     7>>C<<5
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? ONE
Assigned Shift?
Shift value : 1.82
2nd *H SHIFT ASSIGNED?N

-CH2- 7 

      H*          H           H*
      |           |           |
   6>>C<<1     6>>C<<1     6>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? ZERO
Assigned Shift?
Shift value : 1.61
2nd *H SHIFT ASSIGNED?N

-CH2- 8 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH3 9 Assigned Shift?N

-CH3 10 Assigned Shift?N

-CH3 11 Assigned Shift?N

--------

KETON23

>CH- 1 Assigned Shift?N

>CH- 4 Assigned Shift?N

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   7>>C<<5     7>>C<<5     7>>C<<5
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 7 

      H*          H           H*
      |           |           |
   6>>C<<1     6>>C<<1     6>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? ONE
Assigned Shift?
Shift value : 1.37
2nd *H SHIFT ASSIGNED?N

-CH2- 8 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? ZERO
Assigned Shift?
Shift value : 2.32
2nd *H SHIFT ASSIGNED?N

-CH3 9 Assigned Shift?N

-CH3 10 Assigned Shift?N

-CH3 11 Assigned Shift?N

--------

KETON22

>CH- 1 Assigned Shift?N

>CH- 2 Assigned Shift?N

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   7>>C<<5     7>>C<<5     7>>C<<5
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 7 

      H*          H           H*
      |           |           |
   6>>C<<1     6>>C<<1     6>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH3 9 Assigned Shift?N

-CH3 10 Assigned Shift?N

-CH3 11 Assigned Shift?N

--------

KETON21

>CH- 1 Assigned Shift?N

>CH- 2 Assigned Shift?N

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   7>>C<<5     7>>C<<5     7>>C<<5
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 7 

      H*          H           H*
      |           |           |
   6>>C<<1     6>>C<<1     6>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH3 9 Assigned Shift?N

-CH3 10 Assigned Shift?N

-CH3 11 Assigned Shift?N

--------

KETON21B

>CH- 1 Assigned Shift?N

>CH- 2 Assigned Shift?N

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   7>>C<<5     7>>C<<5     7>>C<<5
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 7 

      H*          H           H*
      |           |           |
   6>>C<<1     6>>C<<1     6>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH3 9 Assigned Shift?N

-CH3 10 Assigned Shift?N

-CH3 11 Assigned Shift?N

--------

KETON8

>CH- 1 Assigned Shift?N

>CH- 2 Assigned Shift?N

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   7>>C<<5     7>>C<<5     7>>C<<5
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 7 

      H*          H           H*
      |           |           |
   6>>C<<1     6>>C<<1     6>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 8 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? ZERO
Assigned Shift?
Shift value : 2.02
2nd *H SHIFT ASSIGNED?N

-CH3 9 Assigned Shift?N

--------

KETON7

>CH- 1 Assigned Shift?N

>CH- 2 Assigned Shift?N

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   7>>C<<5     7>>C<<5     7>>C<<5
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 7 

      H*          H           H*
      |           |           |
   6>>C<<1     6>>C<<1     6>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 8 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? ZERO
Assigned Shift?
Shift value : 1
I WAS EXPECTING A FLOATING-POINT NUMBER OR A NUMBER
Shift value : 1.95
2nd *H SHIFT ASSIGNED?N

-CH3 9 Assigned Shift?N

--------


7  structures processed.
#EX N N
PLEASE TYPE YOUR NAME:H
#RE DIAPRO.STR
DIAPRO.STR RESTORED
#EM
#NMRA
Items for NMR analysis: BIHEX1,BIHEX2,BIHEX3,BIHEX4,BIHEX5,BIHEX6,BIHEX7,
...BIHEX8,BIHEX9,BIHEX10,BIHEX11,NORCAMPHOR1,KETON35,KETON24,KETON23,KETON22,
...KETON21,KETON21B,KETON8,KETON7
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HNMRP

Select format(s) of output
>CORR DONE
Name of a Proton Library file that you have created: DIAPRO.BAS
Can't find that file.
Name of a Proton Library file that you have created: 
Select format(s) of output
>CORR DONE
Name of a Proton Library file that you have created: DIAPRO.BAS
BIHEX1 processed.
BIHEX2 processed.
BIHEX3 processed.
BIHEX4 processed.
BIHEX5 processed.
BIHEX6 processed.
BIHEX7 processed.
BIHEX8 processed.
BIHEX9 processed.
BIHEX10 processed.
BIHEX11 processed.
NORCAMPHOR1 processed.
KETON35 processed.
KETON24 processed.
KETON23 processed.
KETON22 processed.
KETON21 processed.
KETON21B processed.
KETON8 processed.
KETON7 processed.
Minimum number of database prototypes for predictions: 1
Should the comparison of spectra be written to a file? N
Resonance value: 
Select format(s) of output
>SHORT
>DONE
Name of a Proton Library file that you have created: DIAPRO.BAS

Compound name: BIHEX1

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     1     1.43    2.72    2.16     0.33   20
  2     2     2.00    2.66    2.35     0.22   12
  2     2     2.00    2.66    2.35     0.22   12
  4     2     2.00    2.66    2.35     0.22   12
  4     2     2.00    2.66    2.35     0.22   12
  5     1     1.43    2.72    2.16     0.33   20
  6     1     1.36    2.66    2.03     0.39   30
  6     1     1.36    2.66    2.03     0.39   30

Compound name: BIHEX2

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     1     1.43    2.72    2.16     0.33   20
  2     2     1.71    2.32    2.06     0.25    5
  2     2     1.71    2.32    2.06     0.25    5
  3     1     1.43    2.72    2.16     0.33   20
  4     2     1.71    2.32    2.06     0.25    5
  4     2     1.71    2.32    2.06     0.25    5
  5     1     1.43    2.72    2.16     0.33   20
  6     1     1.36    2.66    2.03     0.39   30
  6     1     1.36    2.66    2.03     0.39   30
  7     0     0.72    2.72    1.79     0.56   70

Compound name: BIHEX3

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     1     1.43    2.72    2.16     0.33   20
  2     2     1.71    2.32    2.06     0.25    5
  2     2     1.71    2.32    2.06     0.25    5
  3     1     1.43    2.72    2.16     0.33   20
  4     2     1.71    2.32    2.06     0.25    5
  4     2     1.71    2.32    2.06     0.25    5
  5     1     1.43    2.72    2.16     0.33   20
  6     1     1.36    2.66    2.03     0.39   30
  6     1     1.36    2.66    2.03     0.39   30

Compound name: BIHEX4

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     1     1.43    2.72    2.16     0.33   20
  2     2     1.71    2.32    2.06     0.25    5
  2     2     1.71    2.32    2.06     0.25    5
  3     1     1.43    2.72    2.16     0.33   20
  4     2     1.71    2.32    2.06     0.25    5
  4     2     1.71    2.32    2.06     0.25    5
  5     1     1.43    2.72    2.16     0.33   20
  6     1     1.36    2.66    2.03     0.39   30
  6     1     1.36    2.66    2.03     0.39   30
  7     0     0.72    2.72    1.79     0.56   70

Compound name: BIHEX5

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     1     1.43    2.72    2.16     0.33   20
  2     2     1.71    2.32    2.06     0.25    5
  2     2     1.71    2.32    2.06     0.25    5
  3     1     1.43    2.72    2.16     0.33   20
  4     2     1.71    2.32    2.06     0.25    5
  4     2     1.71    2.32    2.06     0.25    5
  5     1     1.43    2.72    2.16     0.33   20
  6     1     1.36    2.66    2.03     0.39   30
  6     1     1.36    2.66    2.03     0.39   30

Compound name: BIHEX6

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     1     1.43    2.72    2.16     0.33   20
  2     1     1.36    2.66    2.03     0.39   30
  2     1     1.36    2.66    2.03     0.39   30
  4     1     1.36    2.66    2.03     0.39   30
  4     1     1.36    2.66    2.03     0.39   30
  5     1     1.43    2.72    2.16     0.33   20
  6     1     1.36    2.66    2.03     0.39   30
  6     1     1.36    2.66    2.03     0.39   30
  7     0     0.72    2.72    1.79     0.56   70
  8     2     0.72    1.33    1.03     0.15   13

Compound name: BIHEX7

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     1     1.43    2.72    2.16     0.33   20
  2     1     1.36    2.66    2.03     0.39   30
  2     1     1.36    2.66    2.03     0.39   30
  4     1     1.36    2.66    2.03     0.39   30
  4     1     1.36    2.66    2.03     0.39   30
  5     1     1.43    2.72    2.16     0.33   20
  6     1     1.36    2.66    2.03     0.39   30
  6     1     1.36    2.66    2.03     0.39   30
  7     0     0.72    2.72    1.79     0.56   70
  8     1     1.36    2.66    2.03     0.39   30
  8     1     1.36    2.66    2.03     0.39   30
  9     1     0.72    1.33    1.06     0.14   20

Compound name: BIHEX8

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     1     1.43    2.72    2.16     0.33   20
  2     1     1.36    2.66    2.03     0.39   30
  2     1     1.36    2.66    2.03     0.39   30
  4     1     1.36    2.66    2.03     0.39   30
  4     1     1.36    2.66    2.03     0.39   30
  5     1     1.43    2.72    2.16     0.33   20
  6     1     1.36    2.66    2.03     0.39   30
  6     1     1.36    2.66    2.03     0.39   30
  7     0     0.72    2.72    1.79     0.56   70
  8     1     1.43    2.72    2.16     0.33   20
  9     2     0.96    1.24    1.10     0.11    7
 10     2     0.96    1.24    1.10     0.11    7

Compound name: BIHEX9

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     1     1.43    2.72    2.16     0.33   20
  2     1     1.36    2.66    2.03     0.39   30
  2     1     1.36    2.66    2.03     0.39   30
  4     1     1.36    2.66    2.03     0.39   30
  4     1     1.36    2.66    2.03     0.39   30
  5     1     1.43    2.72    2.16     0.33   20
  6     1     1.36    2.66    2.03     0.39   30
  6     1     1.36    2.66    2.03     0.39   30
  7     0     0.72    2.72    1.79     0.56   70
  9     0     0.72    2.72    1.79     0.56   70
 10     0     0.72    2.72    1.79     0.56   70
 11     0     0.72    2.72    1.79     0.56   70
 12     0     0.72    2.72    1.79     0.56   70
 13     0     0.72    2.72    1.79     0.56   70

Compound name: BIHEX10

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  2     1     1.36    2.66    2.03     0.39   30
  2     1     1.36    2.66    2.03     0.39   30
  3     1     1.43    2.72    2.16     0.33   20
  4     2     1.71    2.32    2.06     0.25    5
  4     2     1.71    2.32    2.06     0.25    5
  5     1     1.43    2.72    2.16     0.33   20
  6     1     1.36    2.66    2.03     0.39   30
  6     1     1.36    2.66    2.03     0.39   30
  7     0     0.72    2.72    1.79     0.56   70
  8     2     0.72    1.33    1.03     0.15   13

Compound name: BIHEX11

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  2     1     1.36    2.66    2.03     0.39   30
  2     1     1.36    2.66    2.03     0.39   30
  3     1     1.43    2.72    2.16     0.33   20
  4     2     1.71    2.32    2.06     0.25    5
  4     2     1.71    2.32    2.06     0.25    5
  5     1     1.43    2.72    2.16     0.33   20
  6     1     1.36    2.66    2.03     0.39   30
  6     1     1.36    2.66    2.03     0.39   30
  8     2     0.72    1.33    1.03     0.15   13

Compound name: NORCAMPHOR1

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     1     1.43    2.72    2.16     0.33   20
  3     2     2.00    2.66    2.35     0.22   12
  3     2     2.00    2.66    2.35     0.22   12
  4     2     2.46    2.54    2.50     0.00    2
  5     2     1.36    1.98    1.66     0.23    9
  5     2     1.36    1.98    1.66     0.23    9
  6     2     1.36    1.98    1.66     0.23    9
  6     2     1.36    1.98    1.66     0.23    9
  7     2     1.71    2.32    2.06     0.25    5
  7     2     1.71    2.32    2.06     0.25    5

Compound name: KETON35

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  2     4     2.42    2.42    2.42     0.00    1
        3     2.42    2.42    2.42     0.00    1
        2     2.05    2.42    2.23     0.00    2
  2     4     2.05    2.05    2.05     0.00    1
        3     2.05    2.05    2.05     0.00    1
        2     2.05    2.42    2.23     0.00    2
  4     3     2.20    2.20    2.20     0.00    1
        2     2.00    2.66    2.35     0.22   12
  4     3     2.63    2.63    2.63     0.00    1
        2     2.00    2.66    2.35     0.22   12
  5     4     1.97    1.97    1.97     0.00    1
        3     1.97    1.97    1.97     0.00    1
        2     1.43    2.02    1.85     0.24    5
  6     3     1.57    1.57    1.57     0.00    1
        2     1.36    1.98    1.66     0.23    9
  6     3     1.97    1.97    1.97     0.00    1
        2     1.36    1.98    1.66     0.23    9
  7     4     1.70    1.70    1.70     0.00    1
        3     1.70    1.70    1.70     0.00    1
        2     1.36    1.70    1.53     0.00    2
  7     4     1.36    1.36    1.36     0.00    1
        3     1.36    1.36    1.36     0.00    1
        2     1.36    1.70    1.53     0.00    2
  9     3     0.92    1.10    1.01     0.00    2
 10     3     0.92    1.10    1.01     0.00    2
 11     5     0.98    0.98    0.98     0.00    1
        4     0.98    0.98    0.98     0.00    1
        3     0.98    0.98    0.98     0.00    1
        2     0.72    1.33    1.03     0.15   13

Compound name: KETON24

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     2     1.43    2.02    1.85     0.24    5
  4     4     2.24    2.24    2.24     0.00    1
        3     2.24    2.71    2.47     0.00    2
  5     2     2.16    2.32    2.23     0.06    4
  6     3     1.82    1.82    1.82     0.00    1
        2     1.36    1.98    1.66     0.23    9
  6     2     1.36    1.98    1.66     0.23    9
  7     3     1.61    1.61    1.61     0.00    1
        2     1.36    1.98    1.66     0.23    9
  7     3     1.37    1.37    1.37     0.00    1
        2     1.36    1.98    1.66     0.23    9
  8     3     2.30    2.32    2.31     0.00    2
  8     3     1.71    1.71    1.71     0.00    1
        2     1.71    2.32    2.06     0.25    5
  9     4     1.05    1.16    1.10     0.00    2
 10     5     1.05    1.16    1.10     0.00    2
 11     5     1.21    1.21    1.21     0.00    1
        4     1.21    1.21    1.21     0.00    1
        3     0.96    1.24    1.09     0.12    6

Compound name: KETON23

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     2     1.43    2.02    1.85     0.24    5
  4     4     2.71    2.71    2.71     0.00    1
        3     2.24    2.71    2.47     0.00    2
  5     3     2.22    2.32    2.27     0.00    2
  6     3     1.82    1.82    1.82     0.00    1
        2     1.36    1.98    1.66     0.23    9
  6     2     1.36    1.98    1.66     0.23    9
  7     3     1.61    1.61    1.61     0.00    1
        2     1.36    1.98    1.66     0.23    9
  7     3     1.37    1.37    1.37     0.00    1
        2     1.36    1.98    1.66     0.23    9
  8     3     2.30    2.32    2.31     0.00    2
  8     3     1.71    1.71    1.71     0.00    1
        2     1.71    2.32    2.06     0.25    5
  9     4     1.05    1.16    1.10     0.00    2
 10     4     1.05    1.16    1.10     0.00    2
 11     4     1.21    1.21    1.21     0.00    1
        3     0.96    1.24    1.09     0.12    6

Compound name: KETON22

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     4     1.74    1.74    1.74     0.00    1
        3     1.74    1.74    1.74     0.00    1
        2     1.74    1.74    1.74     0.00    1
        1     1.43    2.72    2.16     0.33   20
  2     3     2.72    2.72    2.72     0.00    1
        2     1.93    2.72    2.35     0.31    6
  4     3     2.00    2.20    2.11     0.10    3
  4     3     2.45    2.66    2.58     0.11    3
  5     4     1.43    1.43    1.43     0.00    1
        3     1.43    1.90    1.66     0.00    2
  6     2     1.36    1.98    1.66     0.23    9
  6     2     1.36    1.98    1.66     0.23    9
  7     2     1.36    1.98    1.66     0.23    9
  7     2     1.36    1.98    1.66     0.23    9
  9     5     1.06    1.06    1.06     0.00    1
        4     0.72    1.06    0.93     0.18    3
 10     5     1.33    1.33    1.33     0.00    1
        4     0.82    1.33    1.09     0.25    3
 11     5     0.98    0.98    0.98     0.00    1
        4     0.98    0.98    0.98     0.00    1
        3     0.96    1.24    1.09     0.12    6

Compound name: KETON21

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     2     1.74    1.74    1.74     0.00    1
        1     1.43    2.72    2.16     0.33   20
  2     4     1.93    2.18    2.05     0.00    2
  4     3     2.00    2.20    2.11     0.10    3
  4     3     2.45    2.66    2.58     0.11    3
  5     4     1.90    1.90    1.90     0.00    1
        3     1.43    1.90    1.66     0.00    2
  6     2     1.36    1.98    1.66     0.23    9
  6     2     1.36    1.98    1.66     0.23    9
  7     2     1.36    1.98    1.66     0.23    9
  7     2     1.36    1.98    1.66     0.23    9
  9     5     0.72    1.02    0.86     0.00    2
 10     5     0.82    1.13    0.97     0.00    2
 11     5     1.18    1.24    1.21     0.00    2

Compound name: KETON21B

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     2     1.74    1.74    1.74     0.00    1
        1     1.43    2.72    2.16     0.33   20
  2     4     1.93    2.18    2.05     0.00    2
  4     3     2.00    2.20    2.11     0.10    3
  4     3     2.45    2.66    2.58     0.11    3
  5     4     1.90    1.90    1.90     0.00    1
        3     1.43    1.90    1.66     0.00    2
  6     2     1.36    1.98    1.66     0.23    9
  6     2     1.36    1.98    1.66     0.23    9
  7     2     1.36    1.98    1.66     0.23    9
  7     2     1.36    1.98    1.66     0.23    9
  9     5     0.72    1.02    0.86     0.00    2
 10     5     0.82    1.13    0.97     0.00    2
 11     5     1.18    1.24    1.21     0.00    2

Compound name: KETON8

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     3     2.23    2.23    2.23     0.00    1
        2     2.16    2.32    2.23     0.06    4
  2     4     2.33    2.33    2.33     0.00    1
        3     2.33    2.33    2.33     0.00    1
        2     1.93    2.72    2.35     0.31    6
  4     4     2.49    2.49    2.49     0.00    1
        3     2.18    2.49    2.34     0.14    4
  4     4     2.18    2.18    2.18     0.00    1
        3     2.18    2.49    2.34     0.14    4
  5     5     2.54    2.54    2.54     0.00    1
        4     2.54    2.54    2.54     0.00    1
        3     2.54    2.54    2.54     0.00    1
        2     2.46    2.54    2.50     0.00    2
  6     2     1.36    1.98    1.66     0.23    9
  6     2     1.36    1.98    1.66     0.23    9
  7     2     1.36    1.98    1.66     0.23    9
  7     2     1.36    1.98    1.66     0.23    9
  8     3     2.02    2.02    2.02     0.00    1
        2     1.71    2.32    2.06     0.25    5
  8     2     1.71    2.32    2.06     0.25    5
  9     4     1.01    1.01    1.01     0.00    1
        3     0.96    1.24    1.09     0.12    6

Compound name: KETON7

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     4     2.22    2.32    2.27     0.00    2
  2     3     2.33    2.33    2.33     0.00    1
        2     1.93    2.72    2.35     0.31    6
  4     4     2.43    2.43    2.43     0.00    1
        3     2.18    2.49    2.34     0.14    4
  4     4     2.26    2.26    2.26     0.00    1
        3     2.18    2.49    2.34     0.14    4
  5     5     2.46    2.46    2.46     0.00    1
        4     2.46    2.46    2.46     0.00    1
        3     2.46    2.46    2.46     0.00    1
        2     2.46    2.54    2.50     0.00    2
  6     2     1.36    1.98    1.66     0.23    9
  6     2     1.36    1.98    1.66     0.23    9
  7     2     1.36    1.98    1.66     0.23    9
  7     3     1.82    1.82    1.82     0.00    1
        2     1.36    1.98    1.66     0.23    9
  8     3     1.95    1.95    1.95     0.00    1
        2     1.71    2.32    2.06     0.25    5
  8     2     1.71    2.32    2.06     0.25    5
  9     4     1.01    1.01    1.01     0.00    1
        3     0.96    1.24    1.09     0.12    6
#EX N N
PLEASE TYPE YOUR NAME:roussel/31/12/81
#rest subcon.23m
SUBCON.23M RESTORED
#res subcon.23m
SUBCON.23M RESTORED
#de s subst7;ch 11;j 1 10 5 10;br 3 1 7 1;atn 12 n 13 x
(NEW SUBSTRUCTURE)
>bo 3 12 any 3 4 any 4 5 any 5 6 any 6 7 any 7 13 any;do
SUBST7 DEFINED
#const subst7 none
..........................*********************.*.....................**
..**...............***********..........................................
.....................
128 CASES WERE OBTAINED
#dr atn 30

#30:(HYBRIDIZATION, ARTYPES, HRANGES AND ANYBONDS NOT INDICATED)

  F       S       C-C
  |       |      /   \
F-C-C-N-C-C-N---C   C-C-C
  |              =   /   \
  F               C-C     C
                     =   /
                      C-C

#dr atn 50

#50:(HYBRIDIZATION, ARTYPES, HRANGES AND ANYBONDS NOT INDICATED)

  F       S       C-C
  |       =      /   \
F-C-C-N=C-C-N---C   C-C-C
  |              \   /   \
  F               C-C     C
                     \   /
                      C-C

#dr atn 100

#100:(HYBRIDIZATION, ARTYPES AND HRANGES NOT INDICATED)

  F               C-C
  |              /   \
F-C-C=N-C=C-N---C   C-C-C
  |              \   /   \
  F               C-C     C
                  |  \   /
                  S   C-C

#gen
######################################################################.#
.##..#DD##..#DD##..#DD##.#D#D.#.#..#D.#.#..########..#DD###..#DD###..#DD
#########..#.D#..#.D#..#.#D#D##..#.#.##
36 STRUCTURES WERE GENERATED
TRANSFERRING CONTROL TO STRCHK...
#sa subgen.31m
SAVED ON SUBGEN.31M
#dr atn 1

#1:

                  C
                 / \
                C   C
                |   |
  F             C C C
  |            /|\|/
F-C-C-N-C===C-C S C
  |         | |   |
  F         N=C   C
               \ /
                C

#dr atn 10

#10:

                  C
                 / \
                C   C
                |   |
  F S           C C C
  | |          / \|/
F-C-C-N-C===C-C   C
  |         | |   |
  F         N=C   C
               \ /
                C

#dr atn 20

#20:

      C-C
     /   \
  C-C-C   C
 /   \   /
C     C-C
 \   /
  C-C       F
  |  \      |
  N   C-N=C-C-F
   \ =      |
    C       F
    |
    S

#dr atn 30

#30:

                  C
                 / \
                C   C
                |   |
  F             C C C
  |            /|\|/
F-C-C-N=C---C=C S C
  |         | |   |
  F         N-C   C
               \ /
                C

#surv
Do you want to use a library of substructures?y survlib
Which substructures :four-mem-rings
Expected the word ALL or a list of index numbers.Which substructures :all

READING ENTRIES FROM LIBRARY FILE.
...........................................................
Do you want to use additional substructures?n

SCANNING THROUGH STRUCTURES.
....................................

THE FOLLOWING LIBRARY FEATURES WERE NOT FOUND IN ANY STRUCTURE.
MONOSUBSC=C
SYMDISUBSC=C
UNSYMDISUBSC=C
ALKYNE
ALLENE
ALDIMINE
KETIMINE
HYDRAZONE
PRIMARYAMINE
TERTIARYAMINE
NITRILE
HYDRAZINE
AZO
AMIDINE
N-N
THIOALDEHYDE
THIOKETONE
THIOCYANATE
ISOTHIOCYANATE
S=N
CYCLOPROPENES
CYCLOBUTENES
BENZENOID
VINYL-ME
CYCLOPROPANES
CYCLOBUTANES
EDGEFUSED-3-3-RINGS
EDGEFUSED-3-4-RINGS
EDGEFUSED-4-4-RINGS
BICYCLO-111-RINGS
BICYCLO-211-RINGS
BICYCLO-221-RINGS
BICYCLO-222-RINGS
1-ATOM-PARABRIDGE
2-ATOM-PARABRIDGE
3-ATOM-PARABRIDGE
4-ATOM-PARABRIDGE
5-ATOM-PARABRIDGE
6-ATOM-PARABRIDGE
1-ATOM-METABRIDGE
2-ATOM-METABRIDGE
3-ATOM-METABRIDGE
4-ATOM-METABRIDGE
5-ATOM-METABRIDGE
6-ATOM-METABRIDGE

THE FOLLOWING LIBRARY FEATURES ARE IN ALL STRUCTURES.
AMINE
SECONDARYAMINE

#STRUCTURES WITH DISCRIMINATING FEATURES:
        34    C=C
        26    TRISUBSC=C
        14    TETRASUBSC=C
         6    CONJDIENE
        30    C=N
        26    THIOL
         4    SULFIDE
         2    S=C-N
         6    S-C=N
         4    S-N
         1    THREE-MEM-RINGS
        11    FOUR-MEM-RINGS
Do you want to select structures with combinations of features?y
->sel four-mem-rings

11 structures.
->ind
11 structures currently selected.
Index numbers are:
    1   10   13   18   21   27   28   29   30   31   36
->remove
->sel
Desired features>thiol

18 structures.
->ind
18 structures currently selected.
Index numbers are:
    2    3    4    5    6    7    8   11   14   15   17   19
   20   22   23   25   33   34
->reset
25 structures.
->dr atn
I'M EXPECTING AN INTEGER, OR RANGE OF INTEGERS ETC.
ERASING ...ATN
STRUCTURES TO BE DRAWN: 1 20

#2
                   N
                  = \
               C-C   C               F
              /  |   =              /
   C----C----C   |   =             /
  /     |\       C---C---N---C----C--F
 /      | \     /                 |
C       |  \   /                  |
|       C   \ /                   F
C----C-------C
              \
               S


#25
C-C
|  \
C   C         S  F
 \  |         |  |
C-C-C         C--C-F
  |  =       /   |
  C   C--C--N    F
   \  |  =
    C-C  C
      | /
      |/
      N

->dr 1 40
I'LL USE 25 INSTEAD OF 40

#2
                   N
                  = \
               C-C   C               F
              /  |   =              /
   C----C----C   |   =             /
  /     |\       C---C---N---C----C--F
 /      | \     /                 |
C       |  \   /                  |
|       C   \ /                   F
C----C-------C
              \
               S


#35
    C
    |
  C-C
 /  |\
C   | \          F   F
|   |  C          \ /
C   |   \          C
 \  |    C        / \
  C-C    |     S-C   F
     \   |    /  =
      C--C-N-C   N
              = /
               C

->dr (1 40)
I'LL USE 25 INSTEAD OF 40

#2
                   N
                  = \
               C-C   C               F
              /  |   =              /
   C----C----C   |   =             /
  /     |\       C---C---N---C----C--F
 /      | \     /                 |
C       |  \   /                  |
|       C   \ /                   F
C----C-------C
              \
               S


#3
         N
        /|
     C-C C==C
     | |/    \
     | |/      N    F
     |/|       =   |
  C--C C        C--C-F
 /   | |        |  |
C    C-C        S  F
|   /|
C--C C


#4
              S
             /
          N-C
         /  =
        C   C
       /|   |
      / C   |
     C  |   N
     |  |  =
   C--|C | C   F
  /  | \|/ \ /
 /   C  C   C
C    | /   / \
 \   |/   F   F
  C--C
     |
     C


#5
             C-C
             |  \
             C   C
             |   |
             |   |
   S F       C---C--C
    \/       / \   \
F--C-C==N--C   \   C
   |       =    C  |
   F       C    |  |
            \   C--C
             \ /
              N


#6
        N-C
       /   =
    C-C     C-S
    | |    /
    C C   N
    | |  =
C--C-|-C-C
|   |/   \
C   C     C-F
 \ /|    / \
  C C   F   F


#7
                           /C
                         //  |
     F                  C    |
     |                  |     |  --C
     |                  |   --C--   \\
F   |                   | C-  |       \C
 -- |                   |     |        |
   -C---                |    |         |
    /   --C             |    |         |
   /       ==           |    |         |
   /         =N-        C  --C--     --C
   F            ---    --|-\-  |  --C--
                   -C-- | \\|
                    =  |    C
                    =  |
                   =  -N
                   =--
                   C
                   |
                  |
                  |
                  S


#8
       C--C--C
       |  |  |
       |  N  |
       |  |  C
       |  | /
C--C---C--C/          F F
 \      \ /=          |/
  C--C---C  C--N==C---C
         |  |          \
         |  S           F
         C


#9
              S
             =
          N-C
         /  |
        C   C
       /|   =
      / C   =
     C  |   N
     |  |  /
   C--|C | C   F
  /  | \|/ \ /
 /   C  C   C
C    | /   / \
 \   |/   F   F
  C--C
     |
     C


#11
                S
               /
           N--C
C   C-C   =   =
 \ /   \ =    =
  C     C     C
 / \    |    /
C   \   C   N
|    \ / \ /
C     C   C
 \   /    |
  C-C     |
          C-F
         /|
        F F


#12
              N
             /=
            / =
           /   =
        --C    =
     S--   =   C
     \     = // \
      \    //=    \
      \   /  =    \
       \//    =    \
       C      =     C
       |       C   /
       |        \\ /
       |          \/
      |          / \\
      |          /   \\
      |         /      N
      C         /       \\
     / \      /C          \\
C-   / \    //              \C
  ---/-  \ //                  \        F
    / --C/                     \      /
   /    |                       \   //
   /     |                       \ /
  /      |                        C
  C      |                       / \
  |      |                       /  \\
  |       |                     /     \
  |       C                     /      F
  |      /                     F
  |      /
  C-    /
    --  /
      -C


#14
C-C
|  \
C   C         S  F
 \  |         |  |
C-C-C         C--C-F
  |  \       /   |
  C   C--C--N    F
   \  |  =
    C-C  C
      = /
      =/
      N


#15
C   C-C   N-C
 \ /   \ =   =
  C     C     C-S
 / \    |    /
C   \   C   N
|    \ / \ /
C     C   C
 \   /    |
  C-C     |
          C-F
         /|
        F F


#16
  C-C
  |  \
  C   C       F   F
  |   |        \ /
C-C---C         C
  |   |        / \
  C   C-S     C   F
   \  |  \   /
    C-C   C-N
      =  =
      N-C


#17
                         C
                        / \
                       /   \
                      /     C
   N--C====C----N====C       \   C
   | /                \       \ /
   |/                  \       C
   C                    C     /|
   |                    |\   / |
 F |                    S \ /  |
  \|                       C   C
   C                       |   |
  / \                      |   |
 /   \                     |   |
F     F                    C   C
                            \ /
                             C


#19
                S
               /
           N--C
C   C-C   /   =
 \ /   \ /    =
  C     C     C
 / \    |    /
C   \   C   N
|    \ / \ =
C     C   C
 \   /    |
  C-C     |
          C-F
         /|
        F F


#20
F F
 \|
  C            C-C
 / \          /  |
F   C        C   C
     =       |   |
      N      C---C-C
       \    /    |
        C--C     C
        =   \   /
        C-N--C-C
       /
      S


#22
C-C
|  \
C   C         S  F
 \  |         |  |
C-C-C         C--C-F
  |  \       =   |
  C   C--C--N    F
   \  |  =
    C-C  C
      | /
      |/
      N


#23
C   C-C   N-C
 \ /   \ /   =
  C     C     C-S
 / \    |    /
C   \   C   N
|    \ / \ =
C     C   C
 \   /    |
  C-C     |
          C-F
         /|
        F F


#24
             C-C
            /  |
           C   C
           |   |
  F        C---C-C
  |        =   |
F-C-C-N-C--C   C
  |     =  |  /
  F     C  C-C
         \ |
          \|
           N
           |
           S


#25
C-C
|  \
C   C         S  F
 \  |         |  |
C-C-C         C--C-F
  |  =       /   |
  C   C--C--N    F
   \  |  =
    C-C  C
      | /
      |/
      N


#26
  C-C           F   F
  |  \           \ /
  C   C           C
  |   |          / \
C-C---C         C   F
  |    =       /
  C     C--C--N
   \   /   =   \
    C-C    =    S
       \   C
        \ /
         N


#32
                S
               =
           N--C
C   C-C   /   |
 \ /   \ /    |
  C     C     C
 / \    |    =
C   \   C   N
|    \ / \ /
C     C   C
 \   /    |
  C-C     |
          C-F
         /|
        F F


#33
C-C
|  \
|   C
C   | S        F F
 \  |/         |/
C-C-C          C
  |  \        / \
  C   C==C-N-C   F
   \  |  |
    C-C  C
      | =
      |=
      N


#34
C-C
|  \
C   C         S  F
 \  |         |  |
C-C-C         C--C-F
  |  \       /   |
  C   C==C--N    F
   \  |  |
    C-C  C
      | =
      |=
      N


#35
    C
    |
  C-C
 /  |\
C   | \          F   F
|   |  C          \ /
C   |   \          C
 \  |    C        / \
  C-C    |     S-C   F
     \   |    /  =
      C--C-N-C   N
              = /
               C

->do
#ex
DO YOU WANT TO SAVE YOUR SESSION ON FILE?:n
DO YOU WANT TO SAVE THE RECORDING OF YOUR SESSION ON YOUR OWN FILE?:n
PLEASE TYPE YOUR NAME:crandell
#def s test1
(NEW SUBSTRUCTURE)
>ring 6
>br 1 1 4 1
>erase atom 7
>atn 1 o
>show

SUBSTRUCTURE TEST1:

ATOM# TYPE NEIGHBORS
  1     O    6  2
  2     C    3  1
  3     C    4  2
  4     C    8  5  3
  5     C    6  4
  6     C    1  5
  8     C    4

>done
TEST1 DEFINED
#set term
SET IS NOT AN EXPECTED KEYWORD HERE
ERASING ...SET TERM
#def term
OLD TERMINAL TYPE IS 1
NEW TERMINAL TYPE:?
3 FOR MEGATEK, 4 FOR TEKTRONIX, 5 FOR GT40,
OR FOR TELETYPE DRAWINGS,
SELECT THE NUMBER CORRESPONDING TO THE DRAWING BELOW WHICH LOOKS
MOST LIKE TETRAHEDRANE:
1     C
     /|\
    C--|-C
     \|/
      C

2     C
     /!\
    C---C
      !
     \!/
      C
NEW TERMINAL TYPE:4
THE TERMINAL TYPE HAS BEEN RESET TO 4
#em
#build
Items for SUPER drawings: test1
Atom number 4 lacks a possibly required configuration.
Structure: TEST1
Please ensure the missing configurations are not required.
Process this substructure? y
I WOULD HAVE STARTED BLD3D[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :smith
PROGRAM NAME : build
#e
I TAKE E TO MEAN EXIT
DO YOU WANT TO SAVE YOUR SESSION ON FILE?:y
FILE NAME:a.str
SAVED ON A.STR
DO YOU WANT TO SAVE THE RECORDING OF YOUR SESSION ON YOUR OWN FILE?:n
PLEASE TYPE YOUR NAME:TOM'S AZO TEST
#RESTORE
INPUT FILE:AZO
AZO RESTORED
#SHOW
WHAT TO SHOW:CTANBLE
CTANBLE IS NOT AN EXPECTED KEYWORD HERE
WHAT TO SHOW:?
CTABLE STATUS HISTORY LIBRARY SCORES
WHAT TO SHOW:CTABLE
FOR WHICH CASE(S):1

#1:

ATOM# TYPE NEIGHBORS    HRANGE ARTYPE HYBRID
  1     C    3 FV        2-2   NON-AR SP3 
  2     C   27           3-3   NON-AR SP3 
  3     C    1  4        2-2   NON-AR SP3 
  4     C    3 27 28 28  0-0   NON-AR SP2 
  5     C    6 FV        2-2   NON-AR SP3 
  6     C    5  7        2-2   NON-AR SP3 
  7     C    6 23 23 23  0-0   NON-AR SP1A 
  8     C   14  9 FV     1-1   NON-AR SP3 
  9     C    8 10 FV     1-1   NON-AR SP3 
 10     C    9 24 12 FV  0-0   NON-AR SP3 
 11     C   25 25 25 12  0-0   NON-AR SP1A 
 12     C   10 11 13 FV  0-0   NON-AR SP3 
 13     C   12 14 FV     1-1   NON-AR SP3 
 14     C    8 13 26 FV  0-0   NON-AR SP3 
 15     C   16 16 19 FV  0-0          SP2 
 16     C   15 15 17     1-1          SP2 
 17     C   16 18 18     1-1          SP2 
 18     C   17 17 20 FV  0-0          SP2 
 19     C   15 20 20     1-1          SP2 
 20     C   18 19 19     1-1          SP2 
 21     N   FV FV FV     0-0          SP3  SP2  SP1A 
 22     N   FV FV FV     0-0          SP3  SP2  SP1A 
 23     N    7  7  7     0-0   NON-AR SP1A 
 24     N   10 FV FV     0-0          SP3  SP2 
 25     N   11 11 11     0-0   NON-AR SP1A 
 26     N   14 30 29     0-0          SP3 
 27     O    2  4        0-0   NON-AR SP3 
 28     O    4  4        0-0   NON-AR SP2 
 29     O   26 30        0-0          SP3 
 30     O   26 29        0-0          SP3 


#DRAW FATN
ITEMS TO BE DRAWN:1

#1:(HYBRIDIZATION, ARTYPES AND HRANGES NOT INDICATED)

      O
      =
 -C-C-C-O-C

 -C-C-C#N

O---O
 \ /  | |
  N---C-C
     /   \
   -C    -C-C#N
     \   /
      C-C-
      | |
        N-
        |


    C-C
   =   =
 -C     C-
   \   /
    C=C


  |
 -N-


  |
 -N-

#FIX
DEFINITION TYPE:SUBS
NAME:TSBZ
CHANGING OR FORGETTING THE DEFINITION OF TSBZ AT THIS POINT ISN'T
ALLOWED BECAUSE THAT DEFINITION IS AN INTEGRAL PART OF THE CASES
I HAVE CONSTRUCTED.
#FORGET
ITEMS TO BE FORGOTTEN:?
PLEASE TYPE ONE OR MORE ENTRIES IN ANY OF THE FOLLOWING FORMS:
    THE NAME OF A DEFINED ATOM OR SUBSTRUCTURE
OR: AN INTEGER N, INDICATING THE NTH CASE IN YOUR CURRENT LIST
OR: A PAIR OF INTEGERS IN PARENTHESES, E.G. (1 10); (M N) INDICATES A
    RANGE OF THE MTH THROUGH THE NTH CASES IN YOUR CURRENT LIST
OR: A # FOLLOWED BY AN INTEGER (E.G. #3) INDICATING THE CASE WHICH
    IS 'ATTACHED' TO THE INDEX N (THIS INDEX IS PRINTED IN DRAWINGS)
OR: A PAIR (#M #N) INDICATING A THE RANGE OF CASES ASSOCIATED WITH
    INDICES M THROUGH N
OR: THE WORD 'SCORES' FOLLOWED BY TWO INTEGERS (N,M) TO INDICATE
    THOSE CASES ASSOCIATED WITH SCORES FROM N TO M INCLUSIVE,
    (SCORE VALUES SHOULD BE IN RANGE -99 TO 99 WITH N LESS THAN OR EQUAL TO M).
ITEMS TO BE FORGOTTEN:1
FORGETTING #1 
ALL CASES FORGOTTEN: I'LL NEED TO FORGET THEIR HISTORY, TOO
SHALL I REALLY FORGET?:Y
#FIX SUBS
NAME:TSBZ
(OLD SUBSTRUCTURE)
>DRAW NUM
SUBSTRUCTURE TSBZ:(HRANGES NOT INDICATED)
NON-C ATOMS: 1->N, 2->O, 3->O, 11->N, 12->N
     9--8   12
     |   \ /
     |    7
3-1--4    |
|/    \   |
2      5--6
           \
           10
             #
              11

>BORD 4 5 2
>BORD 56 7 2
I WAS EXPECTING A NUMBER
ERASING ...56 7 2
FIRST ATOM:6
SECOND ATOM:7 
BOND ORDER:2
>BORD 8 9 2
>SHOW CTABLE
ERASING ...CTABLE

SUBSTRUCTURE TSBZ:

ATOM# TYPE NEIGHBORS    HRANGE
  1     N    4  3  2
  2     O    3  1
  3     O    1  2
  4     C    5  5  1  9
  5     C    4  4  6     1-1  
  6     C    7  7 10  5
  7     C    6  6 12  8
  8     C    9  9  7     1-1  
  9     C    8  8  4     1-1  
 10     C    6 11 11 11
 11     N   10 10 10
 12     N    7

>HRANGE 12 0 0
>SHOW

SUBSTRUCTURE TSBZ:

ATOM# TYPE NEIGHBORS    HRANGE
  1     N    4  3  2
  2     O    3  1
  3     O    1  2
  4     C    5  5  1  9
  5     C    4  4  6     1-1  
  6     C    7  7 10  5
  7     C    6  6 12  8
  8     C    9  9  7     1-1  
  9     C    8  8  4     1-1  
 10     C    6 11 11 11
 11     N   10 10 10
 12     N    7           0-0  

>DRAW FATNA
FATNA IS NOT AN EXPECTED KEYWORD HERE
ERASING ...FATNA
TYPE OF DRAWING:FATN
FATN IS NOT AN EXPECTED KEYWORD HERE
TYPE OF DRAWING:?
NUMBERED ATNAMED
TYPE OF DRAWING:
>DONE
TSBZ REDEFINED
#SHOW HISTORY

NO CONSTRAINTS HAVE BEEN GIVEN YET.

#SHOW STATUS
YOU CURRENTLY HAVE NO CASES

CURRENT DEFINITIONS:
ATOMS(VALENCES IN PARENTHESES): H(1) C(4) N(3) O(2) S(2) F(1) BR(1)
                                CL(1) I(1)
SUBSTRUCTURES: NITRO PDBZ TSBZ ETHNIT ETHEST 3RING 3RINGN 3RING2N

MOLECULAR FORMULA IS C 20 H 18 N 6 O 4
#CONWSS
CONWSS IS NOT AN EXPECTED KEYWORD HERE
#CONS
SUBSTRUCTURE NAME:PDB Z
PDB HASN'T BEEN DEFINED YET
ERASING ...PDB Z
SUBSTRUCTURE NAME:PDBZ
RANGE OF OCCURRENCES:E 1
.
1 CASE WAS OBTAINED
#CONS TSBZ E 1
#.
1 CASE WAS OBTAINED
#CONS ETHNIT E 1
#.
1 CASE WAS OBTAINED
#CONS ETHEST E 1
#.
1 CASE WAS OBTAINED
#DRAW
TYPE OF DRAWING:FATN
ITEMS TO BE DRAWN:1

#1:(HYBRIDIZATION, ARTYPES AND HRANGES NOT INDICATED)

      O
      =
 -C-C-C-O-C

 -C-C-C#N

      N
      #
      C
      |
      C
  |  = \
 -N-C   C
    |   =
    C   C---N
     = /    |\
      C     | O
            |/
            O

    C-C
   =   =
 -C     C-
   \   /
    C=C


  |
 -N-


  |
 -N-

#GEM
GEM IS NOT AN EXPECTED KEYWORD HERE
#GENERATE
#...DD..........D...DD.D..DD.DDDDD
20 STRUCTURES WERE GENERATED
TRANSFERRING CONTROL TO STRCHK...
#DRAW ATN (1 5)

#1:

                      C
                      |
                      O
                      |
                      C=O
                      |
                      C
                      |
                C=C   C     C=C
               /   \  |    /   \
N#C-C-C-N=N---C     C-N---C     C---N---O
               =   =       =   =     \ /
                C-C         C-C       O
                            |
                            C
                            #
                            N

#2:

                N
                #
                C
                |
                C
                |
                C
                |
                C
               = \
              C   C
              |   =
              C   C
               = /
                C
                |
          N     |
          #     |
          C     N
          |     =
O---O   C-C     N     O
 \ /   =   =    |     =
  N---C     C---N-C-C-C-O-C
       \   /
        C=C

#3:

                                O
               N               /|
                #             N-O
                 #           /
                  C     C===C
                   \   /     \
                    \ /       \
                     C         \
                      =         C
C                      =       =
 \                      =     =
  \                      C---C
   O                     |
    \                    |
     \                   |
      \                  |
       C-----C-----C-----N
      =                   \
     =                     \                     N
    O                       \                   #
                             N----N----C---C---C
                             |    |
                             |    |
                             |    |
                             |    |
                             C    |
                            = \   C
                           =   C =|
                          =     == |
                         =     = =|
                        C-----C   C

#4:

                 O
                  =
                   C--O--C
                  /
                 C
                /
               C
N##C--C--C     |
          \    |
           N---N
          /     \
         /       \
        N         C===C--C##N
       /|         |   |
      C |         |   |
     /= |         C   C
    / = |         =  =
   C=C-=-C         C-C
      = =           |
      = =           |
      C-C           N
                   /|
                  O-O

#5:

                N
                #
          N     C
          #     |
          C     C
          |     |
O---O   C-C     C   C=C             O
 \ /   =   =    |  /   \            =
  N---C     C---N-C     C---N=N-C-C-C-O-C
       \   /       =   =
        C=C         C-C

#FOR GET
GET ISN'T DEFINED
ERASING ...GET
ITEMS TO BE FORGOTTEN:#3
FORGETTING #3 
SHALL I REALLY FORGET?:Y
#DRAW ATN 6

#7:

        N
         #
          C
           \
            C==C   C--C
           /   |\ / =  =
          C    | N   C  =
          =    C |    \  C
          =   =  |     C |
          =  =   |      =|
          C-C    |       C
          |      |      /
C         |      |     /
 \        |      N----N
  O       |     /      \
   \      N    /        C
    C---C--|-\--C          \
   =      | \             C--C#N
  O       O--O

#FORGET #7
FORGETTING #7 
SHALL I REALLY FORGET?:Y
#DRAW ATN #8

#8:

                O---O
                 \ /
                  N
                  |
                  |
                  |
                  C
                 / =
                C   C
                =   |
                C   C-C#N
                 \ =
                  C
                  |
          C=C     |         O
         /   \    |         =
N#C-C-C-C     C---N-N=N-C-C-C-O-C
         =   =
          C-C

#DRAWATN #9
DRAWATN IS NOT AN EXPECTED KEYWORD HERE
ERASING ...DRAWATN #9
#DRAW ATN #9

#9:

                       N
                       #
     O                 C
     =                 |
C-O--C                 |
      \                C
       C              = \
        \            C--C\
         C          /    =C==C
          \        /      = / \
           N---N--N        C   N-O
          /    |  |            |/
         C     |  |            O
        /      |  C
       C       C / =
      /       / /=   C
     C       C=C = /
    #             C
   N

#FORGET #9
FORGETTING #9 
SHALL I REALLY FORGET?:Y
#?
PRUNE DRAW DEFINE FIX SHOW FORGET
SEARCH SAVE RESTORE EXIT SURVEY STEREO AROMATIZE
NMRANALYZE MSANALYZE NMRDATA BUILD3D
#DRAW ATN 11

#14:

      O---O
       \ /
        N
        |
        |
        |
        C
       / =
      C   C
      =   |
      C   C-C#N
       \ =
        C
        |
        |
        |
        N
        =
        N     C=C       O
        |    /   \      =
N#C-C-C-N---C     C-C-C-C-O-C
             =   =
              C-C

#DRAW ATN $#15
$#15 ISN'T DEFINED
ERASING ...$#15
ITEMS TO BE DRAWN:#15

#15:

                O---O
                 \ /
                  N
                  |
                  |
                  |
                  C
                 / =
                C   C
                =   |
                C   C-C#N
                 \ =
                  C
                  |
                  |
                  |
                  N
                  =
          C=C     N     O
         /   \    |     =
N#C-C-C-C     C---N-C-C-C-O-C
         =   =
          C-C

#DEFINE SUBS
NAME:N3
(NEW SUBSTRUCTURE)
>CHAIN 3
>ATN 1 N
>ATN 2 N
>ATN 3 N
>DRAW ATN
SUBSTRUCTURE N3:
N-N-N

>FOR
FOR IS NOT AN EXPECTED KEYWORD HERE
>BORD 1 2 2
>DONE
N3 DEFINED
#PRUNE
CONSTRAINT:SUBS
SUBSTRUCTURE NAME:N3
RANGE OF OCCURRENCES:NONE
CONSTRAINT:
.*..**.*..**.....
11 STRUCTURES SURVIVED PRUNING
#SURVEY
Do you want to use a library of substructures?Y
Which library file? SURVLIB
Which substructures :ALL

READING ENTRIES FROM LIBRARY FILE.
........................................................................
.....................................
Do you want to use additional substructures?N

SCANNING THROUGH STRUCTURES.
...........

THE FOLLOWING LIBRARY FEATURES WERE NOT FOUND IN ANY STRUCTURE.
MONOSUBSC=C
UNSYMDISUBSC=C
ALKYNE
ALLENE
ALLYLICOH
PRIMARYOH
SECONDARYOH
TERTIARYOH
GEMDIOL
GLYCOL
PINACOL
VINYLETHER
PEROXIDE
ACID
PERACID
PEROL
ANHYDRIDE
PERESTER
ORTHOESTER
ALDEHYDE
ABUNSATALDEHYDE
KETONE
KETENE
ABUNSATKETONE
ENOL
HEMIACETAL
ACETAL
KETAL
ALDOL
C=N
IMIDOESTER
IMIDOACID
ALDIMINE
KETIMINE
N=O
HYDROXYLAMINE
ALDOXIME
KETOXIME
HYDRAZONE
SEMICARBAZONE
PRIMARYAMINE
SECONDARYAMINE
AMIDE
HYDRAZINE
CNITROSO
NNITROSO
DIAZOHYDROXIDE
ISOCYANATE
AMIDINE
EPOXIDES
CYCLOPROPANONES
CYCLOPROPENES
CYCLOBUTENES
BETA-LACTONE
ALPHA-LACTONE
GAMMA-LACTONE
DELTA-LACTONE
A-B-UNSAT-G-LACTONE
B-G-UNSAT-G-LACTONE
A-B-UNSAT-D-LACTONE
B-G-UNSAT-D-LACTONE
G-D-UNSAT-D-LACTONE
QUINOID
FURAN
VINYL-ME
UNSATEPOXIDE
CYCLOPROPANES
CYCLOBUTANES
FOUR-MEM-RINGS
EDGEFUSED-3-3-RINGS
EDGEFUSED-3-4-RINGS
EDGEFUSED-4-4-RINGS
BICYCLO-111-RINGS
BICYCLO-211-RINGS
4-ATOM-PARABRIDGE
5-ATOM-PARABRIDGE
6-ATOM-PARABRIDGE
1-ATOM-METABRIDGE
2-ATOM-METABRIDGE
3-ATOM-METABRIDGE
4-ATOM-METABRIDGE
5-ATOM-METABRIDGE
6-ATOM-METABRIDGE
VINYLESTER
DIVINYLETHER
HYDROXYL
VICDIOL

THE FOLLOWING LIBRARY FEATURES ARE IN ALL STRUCTURES.
C=C
SYMDISUBSC=C
TRISUBSC=C
TETRASUBSC=C
CONJDIENE
ETHER
ESTER
N-O
N-OR
AMINE
NITRILE
BENZENOID
CARBONYL
THREE-MEM-RINGS

#STRUCTURES WITH DISCRIMINATING FEATURES:
         3    TERTIARYAMINE
         3    AZO
         8    N-N
         3    BICYCLO-221-RINGS
         1    BICYCLO-222-RINGS
         3    1-ATOM-PARABRIDGE
         1    2-ATOM-PARABRIDGE
         2    3-ATOM-PARABRIDGE
Do you want to select structures with combinations of features?Y
->?
DONE DRAW INDEX REMOVE REPLACE RESET RESTART SELECT STATUS TERMS
->SELECT
Desired features>1-ATOM-PARABRIDGE

3 structures.
->REMOVE
->
->?
DONE DRAW INDEX REMOVE REPLACE RESET RESTART SELECT STATUS TERMS
->DONE
#SHOW STATUS
YOU CURRENTLY HAVE 8 STRUCTURES, WITH INDICES FROM #1 TO #19

CURRENT DEFINITIONS:
ATOMS(VALENCES IN PARENTHESES): H(1) C(4) N(3) O(2) S(2) F(1) BR(1)
                                CL(1) I(1)
SUBSTRUCTURES: NITRO PDBZ TSBZ ETHNIT ETHEST 3RING 3RINGN 3RING2N N3

AROMATIC TEMPLATES:NONE

MOLECULAR FORMULA IS C 20 H 18 N 6 O 4
#SURVEY
Do you want to use a library of substructures?Y
Which library file? SURVLIB
Which substructures :2-ATOM-PARABRIDGE 3ATOM-PARABRIDGE
Expected the word ALL or a list of index numbers.ERASING ...3ATOM-PARABRIDGE
Which substructures :3-ATOM-PARABRIDGE
Expected the word ALL or a list of index numbers.Which substructures :ALL

READING ENTRIES FROM LIBRARY FILE.
........................................................................
.....................................
Do you want to use additional substructures?N

SCANNING THROUGH STRUCTURES.
........

THE FOLLOWING LIBRARY FEATURES WERE NOT FOUND IN ANY STRUCTURE.
MONOSUBSC=C
UNSYMDISUBSC=C
ALKYNE
ALLENE
ALLYLICOH
PRIMARYOH
SECONDARYOH
TERTIARYOH
GEMDIOL
GLYCOL
PINACOL
VINYLETHER
PEROXIDE
ACID
PERACID
PEROL
ANHYDRIDE
PERESTER
ORTHOESTER
ALDEHYDE
ABUNSATALDEHYDE
KETONE
KETENE
ABUNSATKETONE
ENOL
HEMIACETAL
ACETAL
KETAL
ALDOL
C=N
IMIDOESTER
IMIDOACID
ALDIMINE
KETIMINE
N=O
HYDROXYLAMINE
ALDOXIME
KETOXIME
HYDRAZONE
SEMICARBAZONE
PRIMARYAMINE
SECONDARYAMINE
AMIDE
HYDRAZINE
CNITROSO
NNITROSO
DIAZOHYDROXIDE
ISOCYANATE
AMIDINE
EPOXIDES
CYCLOPROPANONES
CYCLOPROPENES
CYCLOBUTENES
BETA-LACTONE
ALPHA-LACTONE
GAMMA-LACTONE
DELTA-LACTONE
A-B-UNSAT-G-LACTONE
B-G-UNSAT-G-LACTONE
A-B-UNSAT-D-LACTONE
B-G-UNSAT-D-LACTONE
G-D-UNSAT-D-LACTONE
QUINOID
FURAN
VINYL-ME
UNSATEPOXIDE
CYCLOPROPANES
CYCLOBUTANES
FOUR-MEM-RINGS
EDGEFUSED-3-3-RINGS
EDGEFUSED-3-4-RINGS
EDGEFUSED-4-4-RINGS
BICYCLO-111-RINGS
BICYCLO-211-RINGS
BICYCLO-221-RINGS
1-ATOM-PARABRIDGE
4-ATOM-PARABRIDGE
5-ATOM-PARABRIDGE
6-ATOM-PARABRIDGE
1-ATOM-METABRIDGE
2-ATOM-METABRIDGE
3-ATOM-METABRIDGE
4-ATOM-METABRIDGE
5-ATOM-METABRIDGE
6-ATOM-METABRIDGE
VINYLESTER
DIVINYLETHER
HYDROXYL
VICDIOL

THE FOLLOWING LIBRARY FEATURES ARE IN ALL STRUCTURES.
C=C
SYMDISUBSC=C
TRISUBSC=C
TETRASUBSC=C
CONJDIENE
ETHER
ESTER
N-O
N-OR
AMINE
NITRILE
BENZENOID
CARBONYL
THREE-MEM-RINGS

#STRUCTURES WITH DISCRIMINATING FEATURES:
         3    TERTIARYAMINE
         3    AZO
         5    N-N
         1    BICYCLO-222-RINGS
         1    2-ATOM-PARABRIDGE
         2    3-ATOM-PARABRIDGE
Do you want to select structures with combinations of features?N
#SELECT
SELECT IS NOT AN EXPECTED KEYWORD HERE
#?
PRUNE DRAW DEFINE FIX SHOW FORGET
SEARCH SAVE RESTORE EXIT SURVEY STEREO AROMATIZE
NMRANALYZE MSANALYZE NMRDATA BUILD3D
#PRUNE
CONSTRAINT:SUBS
SUBSTRUCTURE NAME:2-ATOM-PARABRIDGE
2-ATOM-PARABRIDGE HASN'T BEEN DEFINED YET
SUBSTRUCTURE NAME:
EH?
CONSTRAINT:SUBS
SUBSTRUCTURE NAME:2-ATOM-PARABRIDGE
2-ATOM-PARABRIDGE HASN'T BEEN DEFINED YET
SUBSTRUCTURE NAME:
EH?
CONSTRAINT:
NO CONSTRAINTS WERE GIVEN
#SURVEY
Do you want to use a library of substructures?Y
Which library file? SURVLIB
Which substructures :?
ALL or a list of index numbers and index ranges, e.g. 1 3 (6 10)
Which substructures :ALL

READING ENTRIES FROM LIBRARY FILE.
........................................................................
.....................................
Do you want to use additional substructures?N

SCANNING THROUGH STRUCTURES.
........

THE FOLLOWING LIBRARY FEATURES WERE NOT FOUND IN ANY STRUCTURE.
MONOSUBSC=C
UNSYMDISUBSC=C
ALKYNE
ALLENE
ALLYLICOH
PRIMARYOH
SECONDARYOH
TERTIARYOH
GEMDIOL
GLYCOL
PINACOL
VINYLETHER
PEROXIDE
ACID
PERACID
PEROL
ANHYDRIDE
PERESTER
ORTHOESTER
ALDEHYDE
ABUNSATALDEHYDE
KETONE
KETENE
ABUNSATKETONE
ENOL
HEMIACETAL
ACETAL
KETAL
ALDOL
C=N
IMIDOESTER
IMIDOACID
ALDIMINE
KETIMINE
N=O
HYDROXYLAMINE
ALDOXIME
KETOXIME
HYDRAZONE
SEMICARBAZONE
PRIMARYAMINE
SECONDARYAMINE
AMIDE
HYDRAZINE
CNITROSO
NNITROSO
DIAZOHYDROXIDE
ISOCYANATE
AMIDINE
EPOXIDES
CYCLOPROPANONES
CYCLOPROPENES
CYCLOBUTENES
BETA-LACTONE
ALPHA-LACTONE
GAMMA-LACTONE
DELTA-LACTONE
A-B-UNSAT-G-LACTONE
B-G-UNSAT-G-LACTONE
A-B-UNSAT-D-LACTONE
B-G-UNSAT-D-LACTONE
G-D-UNSAT-D-LACTONE
QUINOID
FURAN
VINYL-ME
UNSATEPOXIDE
CYCLOPROPANES
CYCLOBUTANES
FOUR-MEM-RINGS
EDGEFUSED-3-3-RINGS
EDGEFUSED-3-4-RINGS
EDGEFUSED-4-4-RINGS
BICYCLO-111-RINGS
BICYCLO-211-RINGS
BICYCLO-221-RINGS
1-ATOM-PARABRIDGE
4-ATOM-PARABRIDGE
5-ATOM-PARABRIDGE
6-ATOM-PARABRIDGE
1-ATOM-METABRIDGE
2-ATOM-METABRIDGE
3-ATOM-METABRIDGE
4-ATOM-METABRIDGE
5-ATOM-METABRIDGE
6-ATOM-METABRIDGE
VINYLESTER
DIVINYLETHER
HYDROXYL
VICDIOL

THE FOLLOWING LIBRARY FEATURES ARE IN ALL STRUCTURES.
C=C
SYMDISUBSC=C
TRISUBSC=C
TETRASUBSC=C
CONJDIENE
ETHER
ESTER
N-O
N-OR
AMINE
NITRILE
BENZENOID
CARBONYL
THREE-MEM-RINGS

#STRUCTURES WITH DISCRIMINATING FEATURES:
         3    TERTIARYAMINE
         3    AZO
         5    N-N
         1    BICYCLO-222-RINGS
         1    2-ATOM-PARABRIDGE
         2    3-ATOM-PARABRIDGE
Do you want to select structures with combinations of features?Y
->?
DONE DRAW INDEX REMOVE REPLACE RESET RESTART SELECT STATUS TERMS
->SELECT
Desired features>3-ATOM-PARABRIDGE

2 structures.
->REMOVE
->SLEELECT
SLEELECT IS NOT AN EXPECTED KEYWORD HERE
->SELECT
Desired features>2-ATOM-PARABRIDGE

1 structures.
->REMOVE
->STATUS
5 structures.
->SELECT
Desired features>BICYCLO-222-RINGS

0 structures.
->DRAW
STRUCTURES TO BE DRAWN: ALL
I'M EXPECTING AN INTEGER, OR RANGE OF INTEGERS ETC.
STRUCTURES TO BE DRAWN: (1 5)
I'LL USE 0 INSTEAD OF 1
I'LL USE 0 INSTEAD OF 5

EMPTY STRUCTURE RANGE
->DONE
#DRAW ATN
ITEMS TO BE DRAWN:(1 5)

#1:

                      C
                      |
                      O
                      |
                      C=O
                      |
                      C
                      |
                C=C   C     C=C
               /   \  |    /   \
N#C-C-C-N=N---C     C-N---C     C---N---O
               =   =       =   =     \ /
                C-C         C-C       O
                            |
                            C
                            #
                            N

#5:

                N
                #
          N     C
          #     |
          C     C
          |     |
O---O   C-C     C   C=C             O
 \ /   =   =    |  /   \            =
  N---C     C---N-C     C---N=N-C-C-C-O-C
       \   /       =   =
        C=C         C-C

#16:

          N
          #
          C
          |
          C
          |
    O     C     C-C           C=C
    =     |    =   =         /   \
C-O-C-C-C-N---C     C-N=N---C     C---N---O
               \   /         =   =     \ /
                C=C           C-C       O
                              |
                              C
                              #
                              N

#17:

    O         C-C
    =        =   =
C-O-C-C-C---C     C---N---N-C-C-C#N
             \   /     \ /
              C=C       N
                        |
                        |
                        |
                        C
                       = \
                  N#C-C   C
                      |   =
                      C   C
                       = /
                        C
                        |
                        |
                        |
                    O---N
                     \ /
                      O

#18:

    O                 C-C
    =                =   =
C-O-C-C-C---N---N---C     C-C-C-C#N
             \ /     \   /
              N       C=C
              |
              |
              |
              C
             = \
        N#C-C   C
            |   =
            C   C
             = /
              C
              |
              |
              |
          O---N
           \ /
            O

#DEFINE SUBS
NAME:NRING
(NEW SUBSTRUCTURE)
>RING 3
>ATN 1 N
>ATN 2 N
>ATN 3 N
>DRAW ATN
SUBSTRUCTURE NRING:
N-N
 \|
  N

>DONE
NRING DEFINED
#PRUNE
CONSTRAINT:SUBS
SUBSTRUCTURE NAME:NRING
RANGE OF OCCURRENCES:NONE
CONSTRAINT:
...**
3 STRUCTURES SURVIVED PRUNING
#DRAW ATN
ITEMS TO BE DRAWN:(1 3)

#1:

                      C
                      |
                      O
                      |
                      C=O
                      |
                      C
                      |
                C=C   C     C=C
               /   \  |    /   \
N#C-C-C-N=N---C     C-N---C     C---N---O
               =   =       =   =     \ /
                C-C         C-C       O
                            |
                            C
                            #
                            N

#5:

                N
                #
          N     C
          #     |
          C     C
          |     |
O---O   C-C     C   C=C             O
 \ /   =   =    |  /   \            =
  N---C     C---N-C     C---N=N-C-C-C-O-C
       \   /       =   =
        C=C         C-C

#16:

          N
          #
          C
          |
          C
          |
    O     C     C-C           C=C
    =     |    =   =         /   \
C-O-C-C-C-N---C     C-N=N---C     C---N---O
               \   /         =   =     \ /
                C=C           C-C       O
                              |
                              C
                              #
                              N

#?
PRUNE DRAW DEFINE FIX SHOW FORGET
SEARCH SAVE RESTORE EXIT SURVEY STEREO AROMATIZE
NMRANALYZE MSANALYZE NMRDATA BUILD3D
#EXIT
DO YOU WANT TO SAVE YOUR SESSION ON FILE?:N
DO YOU WANT TO SAVE THE RECORDING OF YOUR SESSION ON YOUR OWN FILE?:N
PLEASE TYPE YOUR NAME: IAAKOV / RANGEU / 20 TEVET 5742
##SHOW ST
YOU CURRENTLY HAVE NO CASES

CURRENT DEFINITIONS:
ATOMS(VALENCES IN PARENTHESES): H(1) C(4) N(3) O(2) S(2) F(1) BR(1)
                                CL(1) I(1)

MOLECULAR FORMULA IS CURRENTLY NOT DEFINED
#SEARCH MYLIB PROB.SES PROP CH3
CH3 AND PROP DEFINED
#DEF MOLFORM C 4 H 10
MOLECULAR FORMULA DEFINED
#CONSTR PROP AT LEAST 1
.
1 CASE WAS OBTAINED
#CONSTR CH3 AT MOST 3
.
1 CASE WAS OBTAINED
#EM
#GENER
I WOULD HAVE STARTED GLBLD[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EXMAN
PROGRAM NAME : RANGEN

Please define additional constraints upon the compositions
of structures that you wish to be generated.
Minimum degree of unsaturation : 0
Maximum degree of unsaturation : 3
Composition:
C,   Maximum : 4   Minimum : 3
Stem-name for generated structures : PROB
#ATOMS COMPRISING CASE ACTUALLY TO BE PROCESSED:
 #   ATOM
1 1
2 2
3 3
4 4
DATA on current CASE:

 Node   CTSTART  CTSTOP
    1        1       0
    2        5       5
    3        9       9
    4       13      14

 Node CTABLE---
    1  
    2  4 
    3  4 
    4  3 2 

 Node ARTYPE HMIN HMAX HYBRIDTYPE UMARKS
    1      1    3    3          1       4095
    2      1    2    3          1       4095
    3      1    2    3          1       4095
    4      1    1    2          1       4095
COMPS RECORD:
Component 1 representative component
(data in link field COMPREC!2 : 0)
This component has 3 constituent atoms.
Atoms, in canonical order are : 4 2 3 
Symmetry group data:
Permutation : 1 (disabled level 0 )
4 3 2 

Component 2 representative component
(data in link field COMPREC!2 : 0)
This component has 1 constituent atoms.
Atoms, in canonical order are : 1 
Symmetry group data:

Canonical numbering for 'CASE'
Node  Sequence #
4 1
2 2
3 3
1 4
CGPNUMBINV : 
1 4
2 2
3 3
4 1
Trying to generate at unsaturation 0
TOTB0 and HCOUNT : 3 10
 STARTING TO FIND WHERE BONDS CAN BE PLACED.

FINDI considering node 4
it still has free valences.FINDJ now look for candidates for other end of bond.
      considering as J node 2
            this still has free valences.
            it is an orbit rep.
           but these already bonded and can't change bond order for them
      considering as J node 3
            this still has free valences.
      considering as J node 1
            this still has free valences.
            it is an orbit rep.
Will Try bonding 4 1
       placing a new bond between previously unbonded atoms.
Checking valence/hybridization of atom 4  sigma and pi electrons seem to be : 4 0
Checking valence/hybridization of atom 1  sigma and pi electrons seem to be : 4 0

Inserting bonds.
From 4  to 1 , multiplicity 1
Calling PROCGLIMATCH now 
.#EXIT
DO YOU WANT TO SAVE YOUR SESSION ON FILE?:N
DO YOU WANT TO SAVE THE RECORDING OF YOUR SESSION ON YOUR OWN FILE?:N
PLEASE TYPE YOUR NAME:H
#RE DIAPRO.STR
DIAPRO.STR RESTORED
#EM
#NMRA
Items for NMR analysis: BIHEX1,BIHEX2,BIHEX3,BIHEX4
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HNMRP

Select format(s) of output
>SHORT
>DONE
Name of a Proton Library file that you have created: DIAPRO.BAS

Compound name: BIHEX1

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     4     1.54    1.54    1.54     0.00    2
  2     3     2.12    2.12    2.12     0.00    2
  2     3     2.58    2.58    2.58     0.00    2
  4     3     2.12    2.12    2.12     0.00    2
  4     3     2.58    2.58    2.58     0.00    2
  5     4     1.54    1.54    1.54     0.00    2
  6     5     0.90    0.90    0.90     0.00    1
        4     0.90    0.90    0.90     0.00    1
        3     0.33    1.02    0.65     0.23    9
  6     5  -  0.0 -  0.0 -  0.0     0.00    1
        4  -  0.0 -  0.0 -  0.0     0.00    1
        3  -  0.0    0.84    0.36     0.29    9

Compound name: BIHEX2

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     4     1.26    1.26    1.26     0.00    2
  2     3     1.71    2.07    1.89     0.00    2
  2     3     1.71    2.07    1.89     0.00    2
  3     4     4.34    4.34    4.34     0.00    1
        3     4.34    4.34    4.34     0.00    1
        2     3.97    4.34    4.20     0.20    3
  4     3     1.71    2.07    1.89     0.00    2
  4     3     1.71    2.07    1.89     0.00    2
  5     4     1.26    1.26    1.26     0.00    2
  6     5     0.46    0.46    0.46     0.00    1
        4     0.46    0.57    0.51     0.00    2
  6     5     0.53    0.53    0.53     0.00    1
        4     0.53    0.84    0.68     0.00    2
  7     0  -  0.0    4.39    1.62     0.91   99

Compound name: BIHEX3

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     4     1.37    1.37    1.37     0.00    2
  2     3     2.03    2.44    2.23     0.00    2
  2     3     2.03    2.44    2.23     0.00    2
  3     4     4.39    4.39    4.39     0.00    1
        3     4.39    4.39    4.39     0.00    1
        2     3.81    4.39    4.19     0.33    3
  4     3     2.03    2.44    2.23     0.00    2
  4     3     2.03    2.44    2.23     0.00    2
  5     4     1.37    1.37    1.37     0.00    2
  6     5     0.57    0.57    0.57     0.00    1
        4     0.46    0.57    0.51     0.00    2
  6     5     0.84    0.84    0.84     0.00    1
        4     0.53    0.84    0.68     0.00    2

Compound name: BIHEX4

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     4     1.25    1.25    1.25     0.00    2
  2     3     1.67    2.13    1.90     0.00    2
  2     3     1.67    2.13    1.90     0.00    2
  3     4     3.97    3.97    3.97     0.00    1
        3     3.97    3.97    3.97     0.00    1
        2     3.97    4.34    4.20     0.20    3
  4     3     1.67    2.13    1.90     0.00    2
  4     3     1.67    2.13    1.90     0.00    2
  5     4     1.25    1.25    1.25     0.00    2
  6     5     0.33    0.33    0.33     0.00    1
        4     0.33    0.38    0.35     0.00    2
  6     5     0.0    0.0    0.0     0.00    1
        4     0.0    0.10    0.05     0.00    2
  7     0  -  0.0    4.39    1.62     0.91   99
#EX N N
PLEASE TYPE YOUR NAME:H
#RE DIAPRO.STR
DIAPRO.STR RESTORED
#EM NMRA
Items for NMR analysis: BIHEX1,BIHEX2,BIHEX3,BIHEX4
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HNMRP

Select format(s) of output
>SHOR
>DONE
Name of a Proton Library file that you have created: DIAPRO.BAS

Compound name: BIHEX1

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     4     1.54    1.54    1.54     0.00    2
  2     3     2.12    2.12    2.12     0.00    2
  2     3     2.58    2.58    2.58     0.00    2
  4     3     2.12    2.12    2.12     0.00    2
  4     3     2.58    2.58    2.58     0.00    2
  5     4     1.54    1.54    1.54     0.00    2
  6     5     0.90    0.90    0.90     0.00    1
        4     0.90    0.90    0.90     0.00    1
        3     0.33    1.02    0.65     0.23    9
  6     5  -  0.06 -  0.06 -  0.06     0.00    1
        4  -  0.06 -  0.06 -  0.06     0.00    1
        3  -  0.06    0.84    0.36     0.29    9

Compound name: BIHEX2

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     4     1.26    1.26    1.26     0.00    2
  2     3     1.71    2.07    1.89     0.00    2
  2     3     1.71    2.07    1.89     0.00    2
  3     4     4.34    4.34    4.34     0.00    1
        3     4.34    4.34    4.34     0.00    1
        2     3.97    4.34    4.20     0.20    3
  4     3     1.71    2.07    1.89     0.00    2
  4     3     1.71    2.07    1.89     0.00    2
  5     4     1.26    1.26    1.26     0.00    2
  6     5     0.46    0.46    0.46     0.00    1
        4     0.46    0.57    0.51     0.00    2
  6     5     0.53    0.53    0.53     0.00    1
        4     0.53    0.84    0.68     0.00    2
  7     0  -  0.06    4.39    1.62     0.91   99

Compound name: BIHEX3

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     4     1.37    1.37    1.37     0.00    2
  2     3     2.03    2.44    2.23     0.00    2
  2     3     2.03    2.44    2.23     0.00    2
  3     4     4.39    4.39    4.39     0.00    1
        3     4.39    4.39    4.39     0.00    1
        2     3.81    4.39    4.19     0.33    3
  4     3     2.03    2.44    2.23     0.00    2
  4     3     2.03    2.44    2.23     0.00    2
  5     4     1.37    1.37    1.37     0.00    2
  6     5     0.57    0.57    0.57     0.00    1
        4     0.46    0.57    0.51     0.00    2
  6     5     0.84    0.84    0.84     0.00    1
        4     0.53    0.84    0.68     0.00    2

Compound name: BIHEX4

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     4     1.25    1.25    1.25     0.00    2
  2     3     1.67    2.13    1.90     0.00    2
  2     3     1.67    2.13    1.90     0.00    2
  3     4     3.97    3.97    3.97     0.00    1
        3     3.97    3.97    3.97     0.00    1
        2     3.97    4.34    4.20     0.20    3
  4     3     1.67    2.13    1.90     0.00    2
  4     3     1.67    2.13    1.90     0.00    2
  5     4     1.25    1.25    1.25     0.00    2
  6     5     0.33    0.33    0.33     0.00    1
        4     0.33    0.38    0.35     0.00    2
  6     5     0.01    0.01    0.01     0.00    1
        4     0.01    0.10    0.05     0.00    2
  7     0  -  0.06    4.39    1.62     0.91   99
#EX N N
PLEASE TYPE YOUR NAME:BKL
#SHOW STATUS
YOU CURRENTLY HAVE NO STRUCTURES

CURRENT DEFINITIONS:
ATOMS(VALENCES IN PARENTHESES): H(1) C(4) N(3) O(2) S(2) F(1) BR(1)
                                CL(1) I(1)

AROMATIC TEMPLATES:NONE

MOLECULAR FORMULA IS CURRENTLY NOT DEFINED
#EXIT
DO YOU WANT TO SAVE YOUR SESSION ON FILE?:N
DO YOU WANT TO SAVE THE RECORDING OF YOUR SESSION ON YOUR OWN FILE?:N
PLEASE TYPE YOUR NAME:PAGE 341
#DEF MOLFOR C 25 H 26 N 4 O 2
MOLECULAR FORMULA DEFINED
#DEF SUBS CYANET
(NEW SUBSTRUCTURE)
>CHAIN 5
>ATN 1 N
>ATN 5 N
>BORD 1 2 3
>BORD 4 5 3
>BRANCH 3
LENGTH OF BRANCH:1 
>DRAW NUM
SUBSTRUCTURE CYANET:
NON-C ATOMS: 1->N, 5->N
    6
    |
    3
   / \
  2   4
 #     #
1       5

>BORD 3 6 2
>HRANGE 6 1 1
>DRAW ATN
SUBSTRUCTURE CYANET:(HRANGES NOT INDICATED)
    C
    =
    C
   / \
  C   C
 #     #
N       N

>DONE
CYANET DEFINED
#
#DEF P
P IS NOT AN EXPECTED KEYWORD HERE
ERASING ...P
DEFINITION TYPE:SUBS
NAME:PHISOCY
(NEW SUBSTRUCTURE)
>RING 6
>BORD 1 2 2
>BORD 3 4 2
>BORD 5 6 2
>BRANCH 1
LENGTH OF BRANCH:5
>DRAW NUM
SUBSTRUCTURE PHISOCY:
             6=5
            /  |
     9-8-7-1   4
    /      =  =
  10       2-3
  /
11

>ATN 7 NAT
>ATN 10 O
>HRANGE 2 1 1 3 1 1 4 1 1 5 1 1 6 1 1
>HRANGE 7 1 1
>ATN 9 O
>ATN 10 C
>UNJOIN 10 11
>?
CHAIN  RING   BRANCH LINK   JOIN   BORD SDRAW HYBRIDIZATION
ATNAME HRANGE FREEV  TAG    LNODE  ARTYPE  UNJOIN CLEAVE COLOR
ERASE  SHOW   DRAW   GET    CONFIG PROJECT DISPLAY DONE   HALT
>ERASE
WHAT TO ERASE:?
ATNAME HRANGE FREEV TAG LNODE ARTYPE CONFIG HYBRIDIZATION ATOM
WHAT TO ERASE:ATOM
WHICH ATOM?:11
>DRAW ATN
SUBSTRUCTURE PHISOCY:(HRANGES NOT INDICATED)
  C=C
 /   \  N
C     C-A-C-O-C
 =   =  T
  C-C

>DRAW NUM
SUBSTRUCTURE PHISOCY:(HRANGES NOT INDICATED)
NON-C ATOMS: 7->NAT, 9->O
  5=6
 /   \
4     1-7-8-9-10
 =   =
  3-2

>ATN 7 N
>DRAW ATN
SUBSTRUCTURE PHISOCY:(HRANGES NOT INDICATED)
  C=C
 /   \
C     C-N-C-O-C
 =   =
  C-C

>BRANCH 8
LENGTH OF BRANCH:1
>DRAW NUM
SUBSTRUCTURE PHISOCY:(HRANGES NOT INDICATED)
NON-C ATOMS: 7->N, 9->O
3--2
=   =       11
=    =     /
4     1-7-8
 \   /     \
  5=6       9
             \
              10

>ATN 11 O
>BORD 8 11 2
>HRANGE 10 2 2
>
>SHOW

SUBSTRUCTURE PHISOCY:

ATOM# TYPE NEIGHBORS    HRANGE
  1     C    7  2  2  6
  2     C    1  1  3     1-1  
  3     C    4  4  2     1-1  
  4     C    3  3  5     1-1  
  5     C    6  6  4     1-1  
  6     C    5  5  1     1-1  
  7     N    1  8        1-1  
  8     C   11 11  9  7
  9     O   10  8
 10     C    9           2-2  
 11     O    8  8

>DRAW FATN
FATN IS NOT AN EXPECTED KEYWORD HERE
ERASING ...FATN
TYPE OF DRAWING:
>DONE
PHISOCY DEFINED
#DEF SUBS TSBZ
(NEW SUBSTRUCTURE)
>RING 6
>BORD 1 2 2 3 4 2 5 6 2
>DRAW NUM
SUBSTRUCTURE TSBZ:
  4=3
 /   \
5     2
 =   =
  6-1

>HRANGE 1 0 0 2 1 1 3 0 0 4 0 0 5 1 1 6 1 1
>SHOW

SUBSTRUCTURE TSBZ:

ATOM# TYPE NEIGHBORS HRANGE
  1     C    2  2  6  0-0  
  2     C    1  1  3  1-1  
  3     C    4  4  2  0-0  
  4     C    3  3  5  0-0  
  5     C    6  6  4  1-1  
  6     C    5  5  1  1-1  

>DONE
TSBZ DEFINED
#DEF SUBS TMETH
(NEW SUBSTRUCTURE)
>CHAIN 2 
>HRANGE 1 0 0
>HRANGE 2 3 3
>
>DRAW ATN
SUBSTRUCTURE TMETH:(HRANGES NOT INDICATED)
C-C

>DONE
TMETH DEFINED
#DEF SUBS SMETH
(NEW SUBSTRUCTURE)
>CHAIN 2
>HRANGE 1 1 1
>HRANGE 2 3 3
>DONE
SMETH DEFINED
#SHOW STATUS
YOU CURRENTLY HAVE NO CASES

CURRENT DEFINITIONS:
ATOMS(VALENCES IN PARENTHESES): H(1) C(4) N(3) O(2) S(2) F(1) BR(1)
                                CL(1) I(1)
SUBSTRUCTURES: CYANET PHISOCY TSBZ TMETH SMETH

MOLECULAR FORMULA IS C 25 H 26 N 4 O 2
#CONST
SUBSTRUCTURE NAME:CYANET E 1
.
1 CASE WAS OBTAINED
#CONST PHISOCY E 1
#.
1 CASE WAS OBTAINED
#CONST TSBZ E 1
#.
1 CASE WAS OBTAINED
#CONST TMETH E 2
#........
8 CASES WERE OBTAINED
#CONST SMETH E 1
#.#.#.#.#.#.#.#.
8 CASES WERE OBTAINED
#DRAW ATN 1

#1:(HYBRIDIZATION, ARTYPES AND HRANGES NOT INDICATED)

C

C

C

C-C

    C
    |
    C-C
   =   =
C-C     C
   \   /
    C=C

    O     C=C
    =    /   \
C-O-C-N-C     C
         =   =
          C-C

    C
    =
N#C-C-C#N

N

#SAVE 
FILE NAME:P341
SAVED ON P341
#GENERATE
#...................D..................................D
#53
                           N
                          #
                 C       C
                 |      /
                 C--C==C
                /       \
C         C    C         C
 \        =   /           #
  C-C==C--C--N             N
  =    |     |
  C-C==C     C
 /           |
C            O
             |
             C
            = \
           O   N
                \
                 C=C-C
                 |   =
                 C   C
                  = /
                   C




....................DD.....DDDDD..................#SHOW STATUS
YOU CURRENTLY HAVE 8 CASES, WITH INDICES FROM #1 TO #8

CURRENT DEFINITIONS:
ATOMS(VALENCES IN PARENTHESES): H(1) C(4) N(3) O(2) S(2) F(1) BR(1)
                                CL(1) I(1)
SUBSTRUCTURES: CYANET PHISOCY TSBZ TMETH SMETH

MOLECULAR FORMULA IS C 25 H 26 N 4 O 2
#DEF SUBS NMET
(NEW SUBSTRUCTURE)
>CHAIN 2
>ATN 2 N
>HRANGE 1 2 2 2 0 0
>DONE
NMET DEFINED
#DEF SUBS MET
(NEW SUBSTRUCTURE)
>CHAIN 3
>HRANGE 1 0 0 2 2 2 3 0 0
>DONE
MET DEFINED
#CONST 
SUBSTRUCTURE NAME:NMET E 1
#..#..#..#..#..#..#..#
14 CASES WERE OBTAINED
#CONST MET E 1
#.#.#.#.#..#..#.#.#..#..#..#..#......#......
30 CASES WERE OBTAINED
#SAVE 
FILE NAME:PAGE.341
SAVED ON PAGE.341
#GENER
#.......#..............#.......#..............#.................#.......
..........#....................S
Currently working on input CASE #7
Have created 96 resulting CASES.


......................#..............#SHOW STATUS
YOU CURRENTLY HAVE 30 CASES, WITH INDICES FROM #1 TO #30

CURRENT DEFINITIONS:
ATOMS(VALENCES IN PARENTHESES): H(1) C(4) N(3) O(2) S(2) F(1) BR(1)
                                CL(1) I(1)
SUBSTRUCTURES: CYANET PHISOCY TSBZ TMETH SMETH NMET MET

MOLECULAR FORMULA IS C 25 H 26 N 4 O 2
#DEF R3
R3 IS NOT AN EXPECTED KEYWORD HERE
ERASING ...R3
DEFINITION TYPE:SUBS
NAME:R3
(NEW SUBSTRUCTURE)
>RING 3
>ATN1 X 2 X 3 X
ATN1 IS NOT AN EXPECTED KEYWORD HERE
ERASING ...ATN1 X 2 X 3 X
>ATN 1 X 2 X 3 X
>BORD 1 2 ANY 2 3 ANY 1 3 ANY
>DONE
R3 DEFINED
#DEF SUBS R4
(NEW SUBSTRUCTURE)
>RING 4
>ATN 1 X 2 X 3 X 4 X
>BORD 1 2 ANY 2 3 ANY 3 4 ANY 4 1 ANY
>DONE
R4 DEFINED
#CONS R3 NONE
..................*.....*.....
28 CASES WERE OBTAINED
#CONS R4 NONE
..................*....*....
26 CASES WERE OBTAINED
#SAVE PAGE.341
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON PAGE.341
#GENER
#....#......#....#......#..............#..............#.................
...............#................................#....#......#...........
...#..............#................................#....................
............#............#............#............S
Currently working on input CASE #17
Have created 250 resulting CASES.


...............#...........................#..........................#.
.........#........................#.......S
Currently working on input CASE #22
Have created 359 resulting CASES.


...............#........................................................
............#........................#..................................
.............................#..........................................
................
587 STRUCTURES WERE GENERATED
TRANSFERRING CONTROL TO STRCHK...
#DRAW ATN 1

#1:

                  N
                  #
                  C
                  |
              N#C-C
                  =
  C-C       O     C
 =   =      =     |
C     C---N-C-O-C-N
 \   /            |
  C=C   C=C     C-C
       /   \      |
    C-C     C---C-C
       =   =      =
        C-C       C
        |
        C

#DRAW ATN 2

#2:

            C
            |
            C
           = \
        C-C   C
          |   =
          C   C
           = /
            C
            |
    N       |
    #       |
    C   C   C       O       C=C
    |   |   |       =      /   \
N#C-C=C-C-C-C=N-C-O-C-N---C     C
                           =   =
                            C-C

#DRAW ATN 3

#3:

            C
            |
            C
           = \
        C-C   C
          |   =
          C   C
           = /
            C
            |
    N       |
    #       |
    C     C C       O       C=C
    |     | |       =      /   \
N#C-C=C-C-C-C=N-C-O-C-N---C     C
                           =   =
                            C-C

#DRAW ATN TSBZ

SUBSTRUCTURE TSBZ:(HRANGES NOT INDICATED)

  C-C
 =   =
C     C
 \   /
  C=C

#DRAW ATN TMETH

SUBSTRUCTURE TMETH:(HRANGES NOT INDICATED)

C-C

#SHOW
WHAT TO SHOW:CTABLE
FOR WHICH STRUCTURE(S):TMETH

SUBSTRUCTURE TMETH:

ATOM# TYPE NEIGHBORS HRANGE
  1     C    2        0-0  
  2     C    1        3-3  


#SAVE
FILE NAME:P341
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON P341
#EXIT
DO YOU WANT TO SAVE YOUR SESSION ON FILE?:N
DO YOU WANT TO SAVE THE RECORDING OF YOUR SESSION ON YOUR OWN FILE?:N
PLEASE TYPE YOUR NAME:PAGE 341
#RESTORE
INPUT FILE:P341
P341 RESTORED
#SHOW STATUS
YOU CURRENTLY HAVE 587 STRUCTURES, WITH INDICES FROM #1 TO #587

CURRENT DEFINITIONS:
ATOMS(VALENCES IN PARENTHESES): H(1) C(4) N(3) O(2) S(2) F(1) BR(1)
                                CL(1) I(1)
SUBSTRUCTURES: CYANET PHISOCY TSBZ TMETH SMETH NMET MET R3 R4

AROMATIC TEMPLATES:NONE

MOLECULAR FORMULA IS C 25 H 26 N 4 O 2
#DRAW ATN 1

#1:

                  N
                  #
                  C
                  |
              N#C-C
                  =
  C-C       O     C
 =   =      =     |
C     C---N-C-O-C-N
 \   /            |
  C=C   C=C     C-C
       /   \      |
    C-C     C---C-C
       =   =      =
        C-C       C
        |
        C

#DEF SUBS AROMETH
(NEW SUBSTRUCTURE)
>CHAIN 3
>B 2 1
I TAKE B TO MEAN BRANCH
>DRAW A
SUBSTRUCTURE AROMETH:
    C
   /
C-C
  |
  C

>DRAW NUM
SUBSTRUCTURE AROMETH:
    4
   /
3-2
  |
  1

>BORD 2 3 2
>HRANGE 1 3 3
>
>DONE
AROMETH DEFINED
#PRUNE
CONSTRAINT:?
FIRST, I NEED TO KNOW THE CONSTRAINT TYPE, ONE OF THE FOLLOWING:
SUBSTRUCTURE PROTON RING LOOP PARTIAL
CONSTRAINT:SUBS
SUBSTRUCTURE NAME:AROMETH
RANGE OF OCCURRENCES:NONE
CONSTRAINT:
************************************************************************
************************************************************************
************************************************************************
************************************************************************
****....................................................................
........................................................................
........................................................................
........................................................................
...........
295 STRUCTURES SURVIVED PRUNING
#DRAW 1
I WAS EXPECTING A WORD
ERASING ...1
TYPE OF DRAWING:ATN
ITEMS TO BE DRAWN:1

#293:

  C      C
 /=\    /
C = C--C
 ==    |                     C--C
  ==    |                     =   =
  =C---C                     =    =
  =    =              O   N--C     C
  =    =               = /    \    |
  C----C                C      \   |
        \              /        C==C
         \            O
          C          /
           \        C
            \      /
             C----N
            /|     \
           C |      \
             C       C
                      =
                       =
                        C---C###N
                        |
                        |
                        C
                        #
                        #
                        N

#DRAW ATN 2

#294:

     C
     |
     C
    /|
   / |
  C  |
  |  C          O         C-C
  C / =          =       =   =
 / /=   C          C--N--C     C
C=C = /          /       \   /
     C          O         C=C
      \        /
       C      C
        \    /
         C--N
        /|   \
       C C    C
               =
                C-C#N
                |
                C
                #
                N

#SHOW
WHAT TO SHOW:?
CTABLE STATUS HISTORY AROMATICS LIBRARY
WHAT TO SHOW:LIBRARY
LIBRARY TO BE SHOWN:?
GENLIB ISOLIB BMTERP BSTERP TSTERP AMNACD SURVLIB MYLIB
LIBRARY TO BE SHOWN:SURVLIB
THAT LIBRARY CONTAINS THE FOLLOWING SUBSTRUCTURES:
1)C=C 2)MONOSUBSC=C 3)SYMDISUBSC=C 4)UNSYMDISUBSC=C 5)TRISUBSC=C 
6)TETRASUBSC=C 7)CONJDIENE 8)ALKYNE 9)ALLENE 10)ALLYLICOH 11)PRIMARYOH 
12)SECONDARYOH 13)TERTIARYOH 14)GEMDIOL 15)GLYCOL 16)PINACOL 17)ETHER 
18)VINYLETHER 19)PEROXIDE 20)ACID 21)PERACID 22)PEROL 23)ANHYDRIDE 
24)ESTER 25)PERESTER 26)ORTHOESTER 27)ALDEHYDE 28)ABUNSATALDEHYDE 
29)KETONE 30)KETENE 31)ABUNSATKETONE 32)ENOL 33)HEMIACETAL 34)ACETAL 
35)KETAL 36)ALDOL 37)C=N 38)IMIDOESTER 39)IMIDOACID 40)ALDIMINE 
41)KETIMINE 42)N-O 43)N-OR 44)N=O 45)HYDROXYLAMINE 46)ALDOXIME 
47)KETOXIME 48)HYDRAZONE 49)SEMICARBAZONE 50)AMINE 51)PRIMARYAMINE 
52)SECONDARYAMINE 53)TERTIARYAMINE 54)NITRILE 55)AMIDE 56)HYDRAZINE 
57)AZO 58)CNITROSO 59)NNITROSO 60)DIAZOHYDROXIDE 61)ISOCYANATE 
62)AMIDINE 63)N-N 64)THIOL 65)SULFIDE 66)DISULFIDE 67)O=C-S 68)S=C-O 
69)S=C-S 70)THIOALDEHYDE 71)THIOKETONE 72)THIOCYANATE 73)ISOTHIOCYANATE 
74)S=C-N 75)S-C=N 76)S-O 77)HYDROXYSULFIDE 78)S-N 79)S=N 80)EPOXIDES 
81)CYCLOPROPANONES 82)CYCLOPROPENES 83)CYCLOBUTENES 84)BETA-LACTONE 
85)ALPHA-LACTONE 86)GAMMA-LACTONE 87)DELTA-LACTONE 
88)A-B-UNSAT-G-LACTONE 89)B-G-UNSAT-G-LACTONE 90)A-B-UNSAT-D-LACTONE 
91)B-G-UNSAT-D-LACTONE 92)G-D-UNSAT-D-LACTONE 93)BENZENOID 94)QUINOID 
95)FURAN 96)VINYL-ME 97)CARBONYL 98)UNSATEPOXIDE 99)CYCLOPROPANES 
100)CYCLOBUTANES 101)THREE-MEM-RINGS 102)FOUR-MEM-RINGS 
103)EDGEFUSED-3-3-RINGS 104)EDGEFUSED-3-4-RINGS 105)EDGEFUSED-4-4-RINGS 
106)BICYCLO-111-RINGS 107)BICYCLO-211-RINGS 108)BICYCLO-221-RINGS 
109)BICYCLO-222-RINGS 110)1-ATOM-PARABRIDGE 111)2-ATOM-PARABRIDGE 
112)3-ATOM-PARABRIDGE 113)4-ATOM-PARABRIDGE 114)5-ATOM-PARABRIDGE 
115)6-ATOM-PARABRIDGE 116)1-ATOM-METABRIDGE 117)2-ATOM-METABRIDGE 
118)3-ATOM-METABRIDGE 119)4-ATOM-METABRIDGE 120)5-ATOM-METABRIDGE 
121)6-ATOM-METABRIDGE 122)VINYLESTER 123)DIVINYLETHER 124)HYDROXYL 
125)VICDIOL 
#?
PRUNE DRAW DEFINE FIX SHOW FORGET
SEARCH SAVE RESTORE EXIT SURVEY STEREO AROMATIZE
NMRANALYZE MSANALYZE NMRDATA BUILD3D
#SEARCH
LIBRARY TO BE SEARCHED:SURVLIB
SUBSTRUCTURE TO BE RETRIEVED:(110 121)
I WAS EXPECTING A WORD
ERASING ...(110 121)
SUBSTRUCTURE TO BE RETRIEVED:?
A NAME (OTHER THAN X OR H) WHICH HAS
NOT PREVIOUSLY BEEN DEFINED
SUBSTRUCTURE TO BE RETRIEVED:1-ATOM-PARABRIDGE
1-ATOM-PARABRIDGE DEFINED
#PRUNE
CONSTRAINT:SUBS
SUBSTRUCTURE NAME:1-ATOM-PARABRIDGE
RANGE OF OCCURRENCES:NONE
CONSTRAINT:
...............**.........**********....................................
..................*...............................*.....**..............
.....*************************..........................................
........................................................................
.......
254 STRUCTURES SURVIVED PRUNING
#SEARCH SURVLIB
SUBSTRUCTURE TO BE RETRIEVED:2-ATOM-PARABRIDGE
2-ATOM-PARABRIDGE DEFINED
#SEARCH SURVLIB 3-ATOM-PARABRIDGE
3-ATOM-PARABRIDGE DEFINED
#SEARCH SURVLIB 4-ATOM-PARABRIDGE
4-ATOM-PARABRIDGE DEFINED
#PRUNE SUBS 
SUBSTRUCTURE NAME:2-ATOM-PARABRIDGE
RANGE OF OCCURRENCES:NONE
CONSTRAINT:SUBS
SUBSTRUCTURE NAME:3-ATOM-PARABRIDGE NONE
CONSTRAINT:SUBS 4-ATOM-PARABRIDGE NONE
CONSTRAINT:
**.............*...**..*..**..*..**...*..*....*.**...*..**...*..*....*..
********......................**..........**............**..............
.....*****.............**..**.*.*..***...**.*.*..*.*............*****...
........**...**..*.****.....**.*.*.*.*
178 STRUCTURES SURVIVED PRUNING
#DRAW ATN 1

#295:

C       C
 \     /
  C---C
  |  / \
  | C   \                 C
  C      C               / =
   \     |              C   C
    C    |      O       =   |
    |=   |       =      =   |
    | C--C        C--N--C   C
    C    =       /       \ =
     =   =      O         C
      C--C     /
          \   C
           \ /
            N
             \
              \
               C
                =
                 C--C##N
                 |
                 |
                 C
                 #
                 #
                 N

#SEARCH SURVLIB 
SUBSTRUCTURE TO BE RETRIEVED:2-ATOM-METABRIDGE
2-ATOM-METABRIDGE DEFINED
#PRUNE SUBS
SUBSTRUCTURE NAME:2-ATOM-METABRIDGE NONE
CONSTRAINT:
....*.........*...**..........*..*..*..........*........................
....*..*........**....*........****.................**....**.....**.....
.....................*.*....**..*.
150 STRUCTURES SURVIVED PRUNING
#DRAW ATN 2

#296:

      C
      |
      C         O       C=C
     / \         =     /   \
C   C   C-C       C-N-C     C
 \ /    = =      /     =   =
  C     C C     O       C-C
 / \    | |    /
C   C---C=C   C
           \ /
            N
             \
              C
               =
                C-C#N
                |
                C
                #
                N

#DRAW ATN 3

#297:

        C
       / =
      C   C
      =   |
      C   C
       \ =
        C
        |
        |
        |
        N
        |
        C=O
        |
    N   O
    #   |
    C   C     C=C
    |   |    /   \
N#C-C=C-N---C     C-C
             =   =   \
              C-C     C-C
                 \   /
                  C-C-C
                    |
                    C

#DRAW ATN 5

#300:

                        C
                       /
    N             C---C-C   O       C=C
    #             |   |     =      /   \
    C   C       C-C   N-C-O-C-N---C     C
    |   |      =   = /             =   =
N#C-C=C-C-C---C     C               C-C
               \   /
                C=C

#DEF SUBS AAA
(NEW SUBSTRUCTURE)
>CHAIN 3
>BORD 2 3 2
>HRANGE 1 2 2
>HRANGE 2 0 0
>SHOW

SUBSTRUCTURE AAA:

ATOM# TYPE NEIGHBORS HRANGE
  1     C    2        2-2  
  2     C    3  3  1  0-0  
  3     C    2  2

>DONE
AAA DEFINED
#PRUNE SUBS AAA NONE
CONSTRAINT:
************************************************************************
************************************************************************
******
NO STRUCTURES SURVIVED PRUNING
THE ORIGINAL LIST HAS BEEN RESTORED
#DRAW SUBS AAA
SUBS IS NOT AN EXPECTED KEYWORD HERE
ERASING ...SUBS AAA
TYPE OF DRAWING:ATN 
ITEMS TO BE DRAWN:SU
SU ISN'T DEFINED
ITEMS TO BE DRAWN:AAA

SUBSTRUCTURE AAA:(HRANGES NOT INDICATED)

C-C=C

#
#DRAW FATN
FATN IS NOT AN EXPECTED KEYWORD HERE
ERASING ...FATN
TYPE OF DRAWING:
#SURVEY
Do you want to use a library of substructures?Y
Which library file? SURVLIB
Which substructures :ALL

READING ENTRIES FROM LIBRARY FILE.
........................................................................
.................................
Do you want to use additional substructures?N

SCANNING THROUGH STRUCTURES.
........................................................................
........................................................................
......

THE FOLLOWING LIBRARY FEATURES WERE NOT FOUND IN ANY STRUCTURE.
MONOSUBSC=C
UNSYMDISUBSC=C
ALKYNE
ALLENE
ALLYLICOH
PRIMARYOH
SECONDARYOH
TERTIARYOH
GEMDIOL
GLYCOL
PINACOL
VINYLETHER
PEROXIDE
ACID
PEROL
ALDEHYDE
ABUNSATALDEHYDE
KETONE
KETENE
ABUNSATKETONE
ENOL
HEMIACETAL
ACETAL
KETAL
ALDOL
IMIDOESTER
IMIDOACID
ALDIMINE
KETIMINE
N-O
N-OR
N=O
HYDROXYLAMINE
ALDOXIME
KETOXIME
HYDRAZONE
SEMICARBAZONE
PRIMARYAMINE
HYDRAZINE
AZO
CNITROSO
NNITROSO
DIAZOHYDROXIDE
ISOCYANATE
AMIDINE
N-N
EPOXIDES
CYCLOPROPANONES
CYCLOPROPENES
CYCLOBUTENES
BETA-LACTONE
ALPHA-LACTONE
GAMMA-LACTONE
DELTA-LACTONE
A-B-UNSAT-G-LACTONE
B-G-UNSAT-G-LACTONE
A-B-UNSAT-D-LACTONE
B-G-UNSAT-D-LACTONE
G-D-UNSAT-D-LACTONE
QUINOID
FURAN
VINYL-ME
UNSATEPOXIDE
CYCLOPROPANES
CYCLOBUTANES
THREE-MEM-RINGS
FOUR-MEM-RINGS
EDGEFUSED-3-3-RINGS
EDGEFUSED-3-4-RINGS
EDGEFUSED-4-4-RINGS
BICYCLO-111-RINGS
BICYCLO-211-RINGS
BICYCLO-221-RINGS
BICYCLO-222-RINGS
1-ATOM-PARABRIDGE
2-ATOM-PARABRIDGE
3-ATOM-PARABRIDGE
4-ATOM-PARABRIDGE
6-ATOM-PARABRIDGE
1-ATOM-METABRIDGE
2-ATOM-METABRIDGE
6-ATOM-METABRIDGE
VINYLESTER
DIVINYLETHER
HYDROXYL
VICDIOL

THE FOLLOWING LIBRARY FEATURES ARE IN ALL STRUCTURES.
C=C
SYMDISUBSC=C
TRISUBSC=C
TETRASUBSC=C
CONJDIENE
ETHER
ESTER
AMINE
SECONDARYAMINE
NITRILE
AMIDE
BENZENOID
CARBONYL

#STRUCTURES WITH DISCRIMINATING FEATURES:
        18    C=N
       132    TERTIARYAMINE
        12    5-ATOM-PARABRIDGE
        20    3-ATOM-METABRIDGE
        28    4-ATOM-METABRIDGE
        12    5-ATOM-METABRIDGE
Do you want to select structures with combinations of features?Y
->?
DONE DRAW INDEX REMOVE REPLACE RESET RESTART SELECT STATUS TERMS
->REMOVE
But that would leave no structures!
->SELECT
Desired features>?
Some logical combination of featurenames e.g. A AND (B OR C)
Desired features>C=N

18 structures.
->REMOVE
->SELECT
Desired features>4-ATOM-METABRIDGE

28 structures.
->DRAW ATN
I'M EXPECTING AN INTEGER, OR RANGE OF INTEGERS ETC.
ERASING ...ATN
STRUCTURES TO BE DRAWN: 1

#295
C---C             N
=    =          O  #
=     =        =    C      N
C      C---N--C      \    #
 \    /        \      C--C
  C==C          O     =
                 \    =
                  C   C
                   \ /
                    N
                    |
                    |
                    |
                    C
                    =\
                 C=====C
                /   =
               /    =
              C==C--C
              |     |
              |     |
              C     |
               \    |
                C-C C
                 \ /
                  C
                 / \
                C   C

->DRAW 2

#296
C--C
=   =     O         N
=    =    =         #
C     C-N-C         C
 \   /     \        |
  C=C       O       C-C#N
             \     =
              C   C
               \ /
                N
                |
                |
                C
               = \
              C   C
             / \  =
            /   C C
           C     =|
          /       C
         /       /
      C-C-----C-C
       /         \
      C           C

->DRAW 3

#307
                     C-C
    C               =  =
    |              C   C
  C-C-C---C        |  /
    |    / =       C=C
    N----/C  C--C  /
   /   C  \/    \N
  C   =   C\    /\
 / \ =   =  O--C  C
C   C---C      =  =
               O  =
                  C
                 / \
                C   C
               #     #
              N       N

->DRAW 4

#317
   C  C
   | / \
   |/   \
C--C     \               C==C
   |      C             /   |
   |     / =           C    |
   |    C   C          =    C
   C    =  / \         =   =
  / \   C C   \        C--C
 C   \ /|=     C      /
      N C      |     N
       \       |    /
        \      |   /
         C---O--|--C
               C   =
               =    O
               =
               =
               C
              / \
             C   C
             #    #
             #     N
             N

->DRAW 6

#356
        O         N
        =         #
C-C=C-N-C         C
=   |    \        |
C   C     O       C-C#N
 \ =       \     =
  C         C   C
             \ /
              N
            C |
           = \|
          =   C
         C    =
         |    =
         C=C--C
         |    |
         |    |
         C    C
         |   / \
       C-C--C   C
         |
         C

->DRAW 7

#365
                        C
                       / =
                      /   C
 C   C-----C-C       C    |
  \ /      = =       =    |
C--C       C =       =    C
    \     /  =       =   =
     \   C   C       C--C
      N / = /       /
      |\/   C       N
      C \  |      /
     /   C--|--O--C
    C      |      =
           C       O
           |
           |
           C
           =
           =
           C
          / \
         C   C
        #     #
       N       N

->DRAW 8

#370
  C
  |                 C=C
C-C-C----C         /  |
  |     = \       C   C
  |    =   \      =  =
C-C   C     C     C-C
   \  |     =    /
    N-C     C   N
     \ =   /   /
      C--=--/O--C
         C     =
         |      O
         |
         C
          \
           C
            =
             C-C#N
             |
             C
             #
             N

->DRAW 9

#392
    C C----C==C
    |/    /   |\
  C-C    C    C C
    |    =   =   \
    |    C--C     O
    |   /         |   C-C
    N--C          |   =  =
    |  |          C-N-C   C
    |  C         =     \  |
    C           O       C=C
    |
    |
    C
    =
    =
    C
   / \
  C   C
 #     #
N       N

->DRAW 10

#393
  C C
   \|
    C--C-C             C
   /    / =           / =
C-C    /   C         C   C
  |   C   / \        =   |
  |  =   /   C       =   C
  N-C-C=C     \      =  =
  |            O     C-C
  |             \   /
  C              C-N
  |              =
  |              O
  C
   =
    C-C
   /   #
  C     N
  #
  N

->?
DONE DRAW INDEX REMOVE REPLACE RESET RESTART SELECT STATUS TERMS
->DONE
#SHOW HISTORY
NOT YET IMPLEMENTED
#?
PRUNE DRAW DEFINE FIX SHOW FORGET
SEARCH SAVE RESTORE EXIT SURVEY STEREO AROMATIZE
NMRANALYZE MSANALYZE NMRDATA BUILD3D
#BUILD3D
Items for SUPER drawings: AAA
Atom number 1 has FREE-VALENCES or HRANGES.
Atom number 2 has FREE-VALENCES or HRANGES.
Structure: AAA
The above prohibit processing of this substructure.


No substructures to process.
#EXIT
DO YOU WANT TO SAVE YOUR SESSION ON FILE?:N
DO YOU WANT TO SAVE THE RECORDING OF YOUR SESSION ON YOUR OWN FILE?:N
PLEASE TYPE YOUR NAME:H
#RE DIAPRO.STR
DIAPRO.STR RESTORED
#EM
#NMRA
Items for NMR analysis: BIHEX4
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HNMRP

Select format(s) of output
>CORR DON
Name of a Proton Library file that you have created: DIAPRO.BAS
BIHEX4 processed.
Minimum number of database prototypes for predictions: 3
Should the comparison of spectra be written to a file? N
Resonance value: 1.25
Resonance value: 2.13
Resonance value: 
Correlating:BEFORE INCOM()
BIHEX4

.CCOUNT: 1
NUMCS: 10    TNUMBER!1 : 1 4    1.25     1.25     1.25  2
  3    1.25     1.28     1.32  4
  2    1.25     1.32     1.54  18
  1    0.92     1.95     4.39  27
  0    0.00     0.06     1.62  4
  TNUMBER!2 : 39 99    2.00     3.00     1.67  1
  90    2.13     2.00     2.00  1
  67    2.05     2.47    20.00  1
  0    0.06     1.52     2.58  67
  TNUMBER!3 : 0 0    0.06     1.62     4.39  99
  TNUMBER!4 : 2 3    1.67     1.90     2.13  2
  2    1.67     2.05     2.47  20
  1    0.00     0.06     1.52  2
  58   67.00     0.00     0.00  0
  6    1.62     4.39    98.99  3
  4    3.97     3.97     3.97  1
  3    3.97     3.97     3.97  1
  2    3.97     4.20     4.34  3
  1    0.92     1.95     4.39  27
  0    0.00     0.06     1.62  4
  TNUMBER!5 : 39 99    4.00     3.00     1.67  1
  90    2.13     2.00     2.00  1
  67    2.05     2.47    20.00  1
  0    0.06     1.52     2.58  67
  TNUMBER!6 : 0 0    0.06     1.62     4.39  99
  TNUMBER!7 : 4 3    1.67     1.90     2.13  2
  2    1.67     2.05     2.47  20
  1    0.00     0.06     1.52  2
  58   67.00     0.00     0.00  0
  6    1.62     4.39    98.99  5
  4    1.25     1.25     1.25  2
  3    1.25     1.28     1.32  4
  2    1.25     1.32     1.54  18
  1    0.92     1.95     4.39  27
  0    0.00     0.06     1.62  4
  TNUMBER!8 : 39 99    6.00     5.00     0.33  0
  33    0.33     1.00     4.00  0
  33    0.35     0.38     2.00  3
  0   33.00     0.65     1.02  9
  TNUMBER!9 : 2 0   33.00     0.65     1.02  9
  TNUMBER!10 : 1 0    0.06     1.52     2.58  67
  BEFORE SUMSQ()
AFTER SUMSQ()

Select format(s) of output
>SHORT CORR DON
Name of a Proton Library file that you have created: DIAPRO.BAS

Compound name: BIHEX4

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     4     1.25    1.25    1.25     0.00    2
  2     3     1.67    2.13    1.90     0.00    2
  2     3     1.67    2.13    1.90     0.00    2
  3     4     3.97    3.97    3.97     0.00    1
        3     3.97    3.97    3.97     0.00    1
        2     3.97    4.34    4.20     0.20    3
  4     3     1.67    2.13    1.90     0.00    2
  4     3     1.67    2.13    1.90     0.00    2
  5     4     1.25    1.25    1.25     0.00    2
  6     5     0.33    0.33    0.33     0.00    1
        4     0.33    0.38    0.35     0.00    2
  6     5     0.01    0.01    0.01     0.00    1
        4     0.01    0.10    0.05     0.00    2
  7     0  -  0.06    4.39    1.62     0.91   99
Minimum number of database prototypes for predictions: 1
Should the comparison of spectra be written to a file? N
Resonance value: 1.6
Resonance value: 3.0
Resonance value: 
Correlating:BEFORE INCOM()
BIHEX4

.CCOUNT: 1
NUMCS: 10    TNUMBER!1 : 1 4    1.25     1.25     1.25  2
  3    1.25     1.28     1.32  4
  2    1.25     1.32     1.54  18
  1    0.92     1.95     4.39  27
  0 -  0.06     1.62     4.39  99
  TNUMBER!2 : 2 3    1.67     1.90     2.13  2
  2    1.67     2.05     2.47  20
  1 -  0.06     1.52     2.58  67
  0 -  0.06     1.62     4.39  99
  TNUMBER!3 : 2 3    1.67     1.90     2.13  2
  2    1.67     2.05     2.47  20
  1 -  0.06     1.52     2.58  67
  0 -  0.06     1.62     4.39  99
  TNUMBER!4 : 3 4    3.97     3.97     3.97  1
  3    3.97     3.97     3.97  1
  2    3.97     4.20     4.34  3
  1    0.92     1.95     4.39  27
  0 -  0.06     1.62     4.39  99
  TNUMBER!5 : 4 3    1.67     1.90     2.13  2
  2    1.67     2.05     2.47  20
  1 -  0.06     1.52     2.58  67
  0 -  0.06     1.62     4.39  99
  TNUMBER!6 : 4 3    1.67     1.90     2.13  2
  2    1.67     2.05     2.47  20
  1 -  0.06     1.52     2.58  67
  0 -  0.06     1.62     4.39  99
  TNUMBER!7 : 5 4    1.25     1.25     1.25  2
  3    1.25     1.28     1.32  4
  2    1.25     1.32     1.54  18
  1    0.92     1.95     4.39  27
  0 -  0.06     1.62     4.39  99
  TNUMBER!8 : 6 5    0.33     0.33     0.33  1
  4    0.33     0.35     0.38  2
  3    0.33     0.65     1.02  9
  2    0.33     0.65     1.02  9
  1 -  0.06     1.52     2.58  67
  0 -  0.06     1.62     4.39  99
  TNUMBER!9 : 6 5    0.01     0.01     0.01  1
  4    0.01     0.05     0.10  2
  3 -  0.06     0.36     0.83  9
  2 -  0.06     0.36     0.83  9
  1 -  0.06     1.52     2.58  67
  0 -  0.06     1.62     4.39  99
  TNUMBER!10 : 7 0 -  0.06     1.62     4.39  99
  BEFORE SUMSQ()
AFTER SUMSQ()
BEFORE INCOM()


NUMCPDS:= 1


      KEY
LABEL   ACTUAL NAME

*1      BIHEX4



         COMPARISON OF OBSERVED AND PREDICTED SPECTRA, RES(node,shell) 

LINE     OBS        *1       
   1     3.00    1.90( 4,3)
   2     1.60    1.90( 4,3)
   3             1.25( 1,4)
   4             1.90( 2,3)
   5             1.90( 2,3)
   6             3.97( 3,4)
   7             1.25( 5,4)
   8             0.33( 6,5)
   9             0.01( 6,5)
  10             1.62( 7,0)




        RESULTS OF SCORING FUNCTIONS

COMP    SHELL   SUMDEL   SUMSQ    SBEL    SDIS2    SANDM
*1      3.00      1.40    1.30    7.67     0.48     0.03

        RANK ORDERING OF SCORING FUNCTIONS
*1          1 =            1        1       1        1

#EX N N
PLEASE TYPE YOUR NAME:H
#RE DIAPRO.STR
DIAPRO.STR RESTORED
#EM NMRA
Items for NMR analysis: BIHEX1
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HNMRP

Select format(s) of output
>CORR
>DO
Name of a Proton Library file that you have created: DIAPRO.BAS
BIHEX1 processed.
Minimum number of database prototypes for predictions: 1
Should the comparison of spectra be written to a file? N
Resonance value: 1.54
Resonance value: 2.12
Resonance value: 2.58
Resonance value: 2.12
Resonance value: 2.58
Resonance value: 1.54
Resonance value: -0.06
Resonance value: 0.9
Resonance value: 
Correlating:
.   1.54     1.54     1.54     1.54     1.32     1.54     1.95     4.39     1.62     4.39     2.12     2.12     2.35     2.58     1.52     2.58     1.62     4.39     2.58     2.58     2.35     2.58     1.52     2.58     1.62     4.39     2.12     2.12     2.35     2.58     1.52     2.58     1.62     4.39     2.58     2.58     2.35     2.58     1.52     2.58     1.62     4.39     1.54     1.54     1.54     1.54     1.32     1.54     1.95     4.39     1.62     4.39     0.90     0.90     0.90     0.90     0.65     1.02     0.65     1.02     1.52     2.58     1.62     4.39  -  0.06  -  0.06  -  0.06  -  0.06     0.36     0.83     0.36     0.83     1.52     2.58     1.62     4.39  
NUMCPDS:= 1
 0.06


      KEY
LABEL   ACTUAL NAME

*1      
Select format(s) of output
>CORR
>DO
Name of a Proton Library file that you have created: DIAPRO.BAS
BIHEX1 processed.
Minimum number of database prototypes for predictions: 1
Should the comparison of spectra be written to a file? N
Resonance value: 1.564
Resonance value: 2.12
Resonance value: 
Correlating:
.
NUMCPDS:= 1


      KEY
LABEL   ACTUAL NAME

*1      BIHEX1



         COMPARISON OF OBSERVED AND PREDICTED SPECTRA, RES(node,shell) 

LINE     OBS        *1       
   1     2.12    2.12( 4,3)
   2     1.56    1.54( 5,4)
   3             1.54( 1,4)
   4             2.12( 2,3)
   5             2.58( 2,3)
   6             2.58( 4,3)
   7             0.90( 6,5)
   8          -  0.06( 6,5)




        RESULTS OF SCORING FUNCTIONS

COMP    SHELL   SUMDEL   SUMSQ    SBEL    SDIS2    SANDM
*1      3.50      0.02    0.00   38.84     0.00     0.06

        RANK ORDERING OF SCORING FUNCTIONS
*1          1 =            1        1       1        1

#EX N N
PLEASE TYPE YOUR NAME:H
#RE DIAPRO.STR
DIAPRO.STR RESTORED
#EM
#NMRA
Items for NMR analysis: BIHEX1,BIHEX2
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HNMRP

Select format(s) of output
>CORR DONE
Name of a Proton Library file that you have created: DIAPRO.BAS
BIHEX1 processed.
BIHEX2 processed.
Minimum number of database prototypes for predictions: 1
Should the comparison of spectra be written to a file? N
Resonance value: 1.54
Resonance value: 2.12
Resonance value: 2.58
Resonance value: 2.12
Resonance value: 2.58
Resonance value: 1.54
Resonance value: -.06
Resonance value: 0.9
Resonance value: 
Correlating:
..
NUMCPDS:= 2
 0.06
 0


      KEY
LABEL   ACTUAL NAME

*1       a
-  0.06 a

BIHEX1 0
8
2.58 2.58 2.58 a 4
*2      
Select format(s) of output
>CORR DONE
Name of a Proton Library file that you have created: DIAPRO.BAS
BIHEX1 processed.
BIHEX2 processed.
Minimum number of database prototypes for predictions: 1
Should the comparison of spectra be written to a file? N
Resonance value: 1.54
Resonance value: 2.12
Resonance value: 2.5
Resonance value: 2.12
Resonance value: 2.58
Resonance value: 1.54
Resonance value: 0.9
Resonance value: 
Correlating:
..
NUMCPDS:= 2


      KEY
LABEL   ACTUAL NAME

*1      BIHEX1
*2      BIHEX2



         COMPARISON OF OBSERVED AND PREDICTED SPECTRA, RES(node,shell) 

LINE     OBS        *1            *2       
   1     2.58    2.58( 4,3)    1.89( 4,3)
   2     2.50    2.58( 2,3)    1.89( 4,3)
   3     2.12    2.12( 4,3)    1.89( 2,3)
   4     2.12    2.12( 2,3)    1.89( 2,3)
   5     1.54    1.54( 5,4)    1.26( 5,4)
   6     1.54    1.54( 1,4)    1.26( 1,4)
   7     0.90    0.90( 6,5)    1.62( 7,0)
   8          -  0.06( 6,5)    4.34( 3,4)
   9                           0.46( 6,5)
  10                           0.53( 6,5)




        RESULTS OF SCORING FUNCTIONS

COMP    SHELL   SUMDEL   SUMSQ    SBEL    SDIS2    SANDM
*1      3.57      0.08    0.00  189.09     0.00     0.27
*2      2.85      3.04    1.62   38.93     0.43     0.19

        RANK ORDERING OF SCORING FUNCTIONS
*1          1 =            1        1       1        1
*2          2 =            2        2       2        2

#EX N N
PLEASE TYPE YOUR NAME:H
#RE DIAPRO.STRE
INCORRECT FORMAT FOR FILE NAME - TYPE ? FOR HELP
ERASING ...DIAPRO.STRE
INPUT FILE:DIAPRO.STR
DIAPRO.STR RESTORED
#EM NMRA
Items for NMR analysis: BIHEX1,BIHEX2
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HNMRP

Select format(s) of output
>CORR DON
Name of a Proton Library file that you have created: DIAPRO.BAS
BIHEX1 processed.
BIHEX2 processed.
Minimum number of database prototypes for predictions: 1
Should the comparison of spectra be written to a file? N
Resonance value: 3
3.0Resonance value: -1.5
-1.5Resonance value: -0.06
-6.0E-2Resonance value: 
Correlating:
..
NUMCPDS:= 2
 -1.50
 0


      KEY
LABEL   ACTUAL NAME

*1       0.9 0.9 a 6 5
-6.0E-2 -6.0E-2 -6.0E-2 a 6 5
1.54 1.54 
*2      
Select format(s) of output
>CORR
>DON
Name of a Proton Library file that you have created: DIAPRO.BAS
BIHEX1 processed.
BIHEX2 processed.
Minimum number of database prototypes for predictions: 1
Should the comparison of spectra be written to a file? N
Resonance value: 1.5
Resonance value: -0.06
Resonance value: 
Correlating:
..
NUMCPDS:= 2
 0.06
 0


      KEY
LABEL   ACTUAL NAME

*1      2 -6.0E-2 a 6 5
1.54 1.54 1.54 a 1 4
2.12 2
*2      
Select format(s) of output
>CORR DONE
Name of a Proton Library file that you have created: DIAPRO.BAS
BIHEX1 processed.
BIHEX2 processed.
Minimum number of database prototypes for predictions: 1
Should the comparison of spectra be written to a file? N
Resonance value: 3
Resonance value: -0.6
Resonance value: 
Correlating:
..
NUMCPDS:= 2


      KEY
LABEL   ACTUAL NAME

*1      BIHEX1
*2      BIHEX2



         COMPARISON OF OBSERVED AND PREDICTED SPECTRA, RES(node,shell) 

LINE     OBS        *1            *2       
   1     3.00    2.58( 4,3)    1.89( 4,3)
   2    -0.60 -  0.06( 6,5)    0.53( 6,5)
   3             1.54( 1,4)    1.26( 1,4)
   4             2.12( 2,3)    1.89( 2,3)
   5             2.58( 2,3)    1.89( 2,3)
   6             2.12( 4,3)    4.34( 3,4)
   7             1.54( 5,4)    1.89( 4,3)
   8             0.90( 6,5)    1.26( 5,4)
   9                           0.46( 6,5)
  10                           1.62( 7,0)




        RESULTS OF SCORING FUNCTIONS

COMP    SHELL   SUMDEL   SUMSQ    SBEL    SDIS2    SANDM
*1      4.00      0.95    0.46   12.77     0.24     0.11
*2      4.00      2.24    2.50    6.39     1.26     0.10

        RANK ORDERING OF SCORING FUNCTIONS
*1          1 =            1        1       1        1
*2          2 =            2        2       2        2

#EX N N
PLEASE TYPE YOUR NAME:roussel/19681-141-a/07/01/82
#de s base;ch 14;j 2 10 5 10 8 14;er atom 1;dr n
(NEW SUBSTRUCTURE)
SUBSTRUCTURE BASE:
  12-11  2--3
  /   \ /   |
13     10   |
 |    /|    4
14   / |   /
 |  9  |  /
 | /   | /
 |/    |/
 8     5
  \   /
   7-6

>br 13 1 14 1;unj 3 4;atn 3 n 4 n 16 o;hr 6 2 2 7 2 2 8 1 1 12 2 2 13 1 1 14 1 1
THERE IS NO ATOM NUMBERED 16
ERASING ...16 O; HR 6 2 2 7 2 2 8 1 1 12 2 2 13 1 1 14 1 1
ATOM:dr n
I WAS EXPECTING A NUMBER
ERASING ...DR N
ATOM:
>dr n
SUBSTRUCTURE BASE:
NON-C ATOMS: 3->N, 4->N
       7-6
      /   \   4
15   8     \ /
  \ / \     5
  14   9   /
   |    \ /
   |    10
  13     |\
  / \    | 2
 1   \   |  \
     12--11  3

>atn 15 
ATOM NAME:
>do
BASE DEFINED
#forget s base
FORGETTING S BASE 
SHALL I REALLY FORGET?:y
#de s base;ch 10;j 5 10 2 10;er atom 1;unj 3 4;br 9 5;dr n
(NEW SUBSTRUCTURE)
SUBSTRUCTURE BASE:
3
 \
  2
   \
   10---9--1-1-12
   /    |    1  \
4-5     8       13
   \   /          \
    6-7            14

>j 9 11 8 14;unj 9 1;er atom 1;br 13 1 14 1;atn 3 n 4 n;hr 6 2 2 7 2 2 8 1 1 12 2 2;dr atn
SUBSTRUCTURE BASE:(HRANGES NOT INDICATED)
  C      C-C
   \    /   \
    C--C     C-N
   /    \   /
C-C      C-C
   \    /   \
    C--C     C
              \
               N

>dr n
SUBSTRUCTURE BASE:(HRANGES NOT INDICATED)
NON-C ATOMS: 3->N, 4->N
 15      7-6
   \    /   \
   14--8     5-4
   /    \   /
1-13     9-10
   \    /   \
   12--11    2
              \
               3

>hr 1 3 3 15 1 1 13 1 1 14 1 1 ;atn 15 o;sh

SUBSTRUCTURE BASE:

ATOM# TYPE NEIGHBORS HRANGE
  1     C   13        3-3  
  2     C   10  3
  3     N    2
  4     N    5
  5     C   10  6  4
  6     C    7  5     2-2  
  7     C    8  6     2-2  
  8     C   14  9  7  1-1  
  9     C   11 10  8
 10     C    2  5  9
 11     C    9 12
 12     C   13 11     2-2  
 13     C    1 14 12  1-1  
 14     C   15  8 13  1-1  
 15     O   14        1-1  

>do
BASE DEFINED
#de s delta9-11;get base;bo 9 11 2;bo 2 3 any 2 10 any 5 10 any 4 5 any
(NEW SUBSTRUCTURE)
>col 5 hue red;col 10 hue red;col 2 hue orange;dr n
SUBSTRUCTURE DELTA9-11:(HRANGES NOT INDICATED)
NON-C ATOMS: 3->N, 4->N, 15->O
BONDS 5-4, 10-5, 10-2 AND 3-2  ARE OF TYPE 'ANY'
 15      7-6
   \    /   \
   14--8     5-4
   /    \   /
1-13     9-10
   \    =   \
   12--11    2
              \
               3

>sh

SUBSTRUCTURE DELTA9-11:

ATOM# TYPE NEIGHBORS    HRANGE
  1     C   13           3-3  
  2     C   10  3
  3     N    2
  4     N    5
  5     C    4 10  6
  6     C    7  5        2-2  
  7     C    8  6        2-2  
  8     C   14  9  7     1-1  
  9     C   11 11 10  8
 10     C    5  2  9
 11     C    9  9 12
 12     C   13 11        2-2  
 13     C    1 14 12     1-1  
 14     C   15  8 13     1-1  
 15     O   14           1-1  
BONDS 5-4, 10-5, 10-2 AND 3-2  ARE OF TYPE 'ANY'
Atoms with 'colours' :
10 RED 
5 RED 
2 ORANGE 

>
>hr 11 1 1;do
DELTA9-11 DEFINED
#de s 11nsat;get base ;br 11 1;atn 16 n;hr 11 1 18 0 1;bo 8 9 any5 10 any 9 10 any
(NEW SUBSTRUCTURE)
THERE IS NO ATOM NUMBERED 0
ERASING ...0 1; BO 8 9 ANY5 10 ANY 9 10 ANY
ATOM:
>hr 11 1 1 8 0 1;bo 8 9 any 2 3 any 2 10 any 5 10 any 4 5 1ny 9 10 any;col 5 hue blue
1NY ISN'T AN EXPECTED RESPONSE HERE
ERASING ...1NY 9 10 ANY; COL 5 HUE BLUE
BOND ORDER:any 9 10 any;col 5 hue blue;col 10 hue blue;col 2 hue green;dr n
SUBSTRUCTURE 11NSAT:(HRANGES NOT INDICATED)
NON-C ATOMS: 3->N, 4->N, 15->O, 16->N
BONDS 10-9, 5-4, 10-5, 10-2, 3-2 AND 9-8 
       ARE OF TYPE 'ANY'
 15      7-6
   \    /   \
   14--8     5-4
   /    \   /
1-13     9-10
   \    /   \
   12--11    2
       |      \
      16       3

>sh

SUBSTRUCTURE 11NSAT:

ATOM# TYPE NEIGHBORS HRANGE
  1     C   13        3-3  
  2     C   10  3
  3     N    2
  4     N    5
  5     C    4 10  6
  6     C    7  5     2-2  
  7     C    8  6     2-2  
  8     C    9 14  7  0-1  
  9     C   10  8 11
 10     C    9  5  2
 11     C   16  9 12  1-1  
 12     C   13 11     2-2  
 13     C    1 14 12  1-1  
 14     C   15  8 13  1-1  
 15     O   14        1-1  
 16     N   11
BONDS 10-9, 5-4, 10-5, 10-2, 3-2 AND 9-8 
       ARE OF TYPE 'ANY'
Atoms with 'colours' :
10 BLUE 
5 BLUE 
2 GREEN 

>do
11NSAT DEFINED
#de s 11sp2;get base;br 11 1 1;atn 16 n;hybr 11 sp2;bo 11 16 any 9 11 any 8 9 any 
(NEW SUBSTRUCTURE)
>bo 9 10 any 2 3 any 2 10 any 5 10 any 4 5 any;col 5 hue blue ;col 10 hue blue;col 2 hue green
>dr n
SUBSTRUCTURE 11SP2:(HYBRIDIZATION AND HRANGES NOT INDICATED)
NON-C ATOMS: 3->N, 4->N, 15->O, 16->N
BONDS 5-4, 10-5, 10-2, 3-2, 10-9, 9-8, 
      11-9 AND 16-11  ARE OF TYPE 'ANY'
 15      7-6
   \    /   \
   14--8     5-4
   /    \   /
1-13     9-10
   \    /   \
   12--11    2
       |      \
      16       3

>sh

SUBSTRUCTURE 11SP2:

ATOM# TYPE NEIGHBORS HRANGE HYBRID
  1     C   13        3-3  
  2     C   10  3
  3     N    2
  4     N    5
  5     C    4 10  6
  6     C    7  5     2-2  
  7     C    8  6     2-2  
  8     C    9 14  7  1-1  
  9     C   10  8 11
 10     C    5  2  9
 11     C    9 16 12        SP2
 12     C   13 11     2-2  
 13     C    1 14 12  1-1  
 14     C   15  8 13  1-1  
 15     O   14        1-1  
 16     N   11
BONDS 5-4, 10-5, 10-2, 3-2, 10-9, 9-8, 
      11-9 AND 16-11  ARE OF TYPE 'ANY'
Atoms with 'colours' :
10 BLUE 
5 BLUE 
2 GREEN 

>do
11SP2 DEFINED
#de s 11cycle;get base;j 3 11;bo  10 any 2 3 any 3 11 any
(NEW SUBSTRUCTURE)
I WAS EXPECTING A NUMBER
ERASING ...ANY 2 3 ANY 3 11 ANY
SECOND ATOM:
>h
I TAKE H TO MEAN HRANGE
ATOM:
>bo 2 3 any 3 11 any 9 11 any 9 10 any 10 5 any 4 5 any 8 9 any
>col 11 hue blue;col 9 hue blue;col 10 hue blue;col 5 hue blue;col 8 hue blue;col 2 hue green
>sh

SUBSTRUCTURE 11CYCLE:

ATOM# TYPE NEIGHBORS HRANGE
  1     C   13        3-3  
  2     C    3 10
  3     N   11  2
  4     N    5
  5     C    4 10  6
  6     C    7  5     2-2  
  7     C    8  6     2-2  
  8     C    9 14  7  1-1  
  9     C    8 10 11
 10     C    5  9  2
 11     C    9  3 12
 12     C   13 11     2-2  
 13     C    1 14 12  1-1  
 14     C   15  8 13  1-1  
 15     O   14        1-1  
BONDS 9-8, 5-4, 10-5, 10-9, 11-9, 11-3 
      AND 3-2  ARE OF TYPE 'ANY'
Atoms with 'colours' :
11 BLUE 
10 BLUE 
9 BLUE 
8 BLUE 
5 BLUE 
2 GREEN 

>do
11CYCLE DEFINED
#fix s 11nsat;
(OLD SUBSTRUCTURE)
>col 9 hue blue;col 8 hue blue;sh

SUBSTRUCTURE 11NSAT:

ATOM# TYPE NEIGHBORS HRANGE
  1     C   13        3-3  
  2     C   10  3
  3     N    2
  4     N    5
  5     C    4 10  6
  6     C    7  5     2-2  
  7     C    8  6     2-2  
  8     C    9 14  7  0-1  
  9     C   10  8 11
 10     C    9  5  2
 11     C   16  9 12  1-1  
 12     C   13 11     2-2  
 13     C    1 14 12  1-1  
 14     C   15  8 13  1-1  
 15     O   14        1-1  
 16     N   11
BONDS 10-9, 5-4, 10-5, 10-2, 3-2 AND 9-8 
       ARE OF TYPE 'ANY'
Atoms with 'colours' :
10 BLUE 
9 BLUE 
8 BLUE 
5 BLUE 
2 GREEN 

>do
11NSAT REDEFINED
#fix s 11sp2;col 8 hue blue;col 9 hue blue;sh
(OLD SUBSTRUCTURE)

SUBSTRUCTURE 11SP2:

ATOM# TYPE NEIGHBORS HRANGE HYBRID
  1     C   13        3-3  
  2     C   10  3
  3     N    2
  4     N    5
  5     C    4 10  6
  6     C    7  5     2-2  
  7     C    8  6     2-2  
  8     C    9 14  7  1-1  
  9     C   10  8 11
 10     C    5  2  9
 11     C    9 16 12        SP2
 12     C   13 11     2-2  
 13     C    1 14 12  1-1  
 14     C   15  8 13  1-1  
 15     O   14        1-1  
 16     N   11
BONDS 5-4, 10-5, 10-2, 3-2, 10-9, 9-8, 
      11-9 AND 16-11  ARE OF TYPE 'ANY'
Atoms with 'colours' :
10 BLUE 
9 BLUE 
8 BLUE 
5 BLUE 
2 GREEN 

>do
11SP2 REDEFINED
#sav cycle1.07a
SAVED ON CYCLE1.07A
#de s nn;ch 2;atn 1n 2 n;bo 1 2 any
(NEW SUBSTRUCTURE)
I WAS EXPECTING A NUMBER
ERASING ...1N 2 N; BO 1 2 ANY
ATOM:
>atn 1 n 2 n;bo 1 2 any;sh

SUBSTRUCTURE NN:

ATOM# TYPE NEIGHBORS
  1     N    2
  2     N    1
BOND 2-1 IS OF TYPE 'ANY'

>do
NN DEFINED
#de s sp2nh;ch 2;atn 2 n;hr 2 1 1;hybr 1 sp2;sh
(NEW SUBSTRUCTURE)

SUBSTRUCTURE SP2NH:

ATOM# TYPE NEIGHBORS HRANGE HYBRID
  1     C    2              SP2
  2     N    1        1-1  

>do
SP2NH DEFINED
#de s cumul;ch 3;atn 1 x 2 x 3 x;bo 1 2 2 2 3 2;dr atn
(NEW SUBSTRUCTURE)
SUBSTRUCTURE CUMUL:
X=X=X

>do
CUMUL DEFINED
#de s conj;ch 4;atn 1 x 2 x 3 x 4 x;bo 1 2 2 3 4 2;dr atn
(NEW SUBSTRUCTURE)
SUBSTRUCTURE CONJ:
X=X-X=X

>do
CONJ DEFINED
#de s x4;r 4;atn 1 x 2 x 3 x 4 x;bo 1 2 any 3 4 any;dr atn;do
(NEW SUBSTRUCTURE)
SUBSTRUCTURE X4:(ANYBONDS NOT INDICATED)
X-X
| |
X-X

X4 DEFINED
#de cyc511a;get11sat;hr 11 0 1;er 16;j 4 11;bo 9 11 any 4 11 any;dratn
CYC511A IS NOT AN EXPECTED KEYWORD HERE
ERASING ...CYC511A; GET11SAT; HR 11 0 1; ER 16; J 4 11; BO 9 11 ANY 4 11 ANY; DRATN
DEFINITION TYPE:s cyc511a;get 11sat;hr 11 0 1;er atom 16;j 4 11;bo 9 11 any 4 11 any;
(NEW SUBSTRUCTURE)
I DON'T BELIEVE YOU HAVE DEFINED A SUBSTRUCTURE CALLED 11SAT.
ERASING ...11SAT; HR 11 0 1; ER ATOM 16; J 4 11; BO 9 11 ANY 4 11 ANY;
>get 11nsat;hr 11 0 1;
>er atom 16;bj 4 11;bo 4 11 any 9 11 any;dr atn
BJ IS NOT AN EXPECTED KEYWORD HERE
ERASING ...BJ 4 11; BO 4 11 ANY 9 11 ANY; DR ATN
>j 4 11;bo 4 11 any 9 11 any;dr atn
SUBSTRUCTURE CYC511A:(HRANGES AND ANYBONDS NOT INDICATED)
O       C-C
 \     /  |
  C---C   |
  |    \  C
  |     \ |\
  C      C-|-C--C--N
 / \    / |
C   C--C--N

>sh

SUBSTRUCTURE CYC511A:

ATOM# TYPE NEIGHBORS HRANGE
  1     C   13        3-3  
  2     C   10  3
  3     N    2
  4     N   11  5
  5     C    4 10  6
  6     C    7  5     2-2  
  7     C    8  6     2-2  
  8     C    9 14  7  0-1  
  9     C   11 10  8
 10     C    9  5  2
 11     C    9  4 12  0-1  
 12     C   13 11     2-2  
 13     C    1 14 12  1-1  
 14     C   15  8 13  1-1  
 15     O   14        1-1  
BONDS 11-9, 11-4, 10-9, 5-4, 10-5, 10-2, 
      3-2 AND 9-8  ARE OF TYPE 'ANY'
Atoms with 'colours' :
10 BLUE 
9 BLUE 
8 BLUE 
5 BLUE 
2 GREEN 

>do
CYC511A DEFINED
#de s cyc511b;get cyc511a;br 4 1;atn 16 n;unj 4 11;j 11 16;bo 11 16 any 4 16 any
(NEW SUBSTRUCTURE)
>dr atn
SUBSTRUCTURE CYC511B:(HRANGES AND ANYBONDS NOT INDICATED)
           C
          / \
C O---C--C   C
 \   /    \  |
  \ /      C--|-C--C--N
   C      /  |/
    \    /   C
     C--C    |
         \   N
          \ /
           N

>do
CYC511B DEFINED
#sa substr.07a
SAVED ON SUBSTR.07A
#de s ccredblue;ch 2;bo 1 2 any;col 1 hue red;col 2 hue blue;sh
(NEW SUBSTRUCTURE)

SUBSTRUCTURE CCREDBLUE:

ATOM# TYPE NEIGHBORS
  1     C    2
  2     C    1
BOND 2-1 IS OF TYPE 'ANY'
Atoms with 'colours' :
2 BLUE 
1 RED 

>do
CCREDBLUE DEFINED
#sav substr.07a
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:y
SAVED ON SUBSTR.07A
#de molform c 24 h 32 n 4 o 2
MOLECULAR FORMULA DEFINED
#sa substr.07m
SAVED ON SUBSTR.07M
#sa substr.07a
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:y
SAVED ON SUBSTR.07A
#de s 89sub;get 11nsat;er atom 16;hr 11 0 2;bo 9 11 any;
(NEW SUBSTRUCTURE)
>br 8 1 9 1;atn 16 x 17 x
>dr atn
SUBSTRUCTURE 89SUB:(HRANGES AND ANYBONDS NOT INDICATED)
  O    X C-C   N
   \   |/   \ /
    C--C     C
   /    \    |
C-C      C---C
   \    /|    \
    C--C X     C
                \
                 N

>sh

SUBSTRUCTURE 89SUB:

ATOM# TYPE NEIGHBORS    HRANGE
  1     C   13           3-3  
  2     C   10  3
  3     N    2
  4     N    5
  5     C    4 10  6
  6     C    7  5        2-2  
  7     C    8  6        2-2  
  8     C   16  9 14  7  0-1  
  9     C   17 11 10  8
 10     C    9  5  2
 11     C    9 12        0-2  
 12     C   13 11        2-2  
 13     C    1 14 12     1-1  
 14     C   15  8 13     1-1  
 15     O   14           1-1  
 16     X    8
 17     X    9
BONDS 11-9, 10-9, 5-4, 10-5, 10-2, 3-2 
      AND 9-8  ARE OF TYPE 'ANY'
Atoms with 'colours' :
10 BLUE 
9 BLUE 
8 BLUE 
5 BLUE 
2 GREEN 

>do
89SUB DEFINED
#sa substr.07a
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:y
SAVED ON SUBSTR.07A
#cons delta9-11 ex 1
.
1 CASE WAS OBTAINED
#cons r4 none
R4 HASN'T BEEN DEFINED YET
ERASING ...R4 NONE
SUBSTRUCTURE NAME:x4 none
.
1 CASE WAS OBTAINED
#cons cumul none
.
1 CASE WAS OBTAINED
#cons ccredblue none
.
1 CASE WAS OBTAINED
#cons 89sub none
.
1 CASE WAS OBTAINED
#cons cyc511a none
.
1 CASE WAS OBTAINED
#cons cyc511b none
.
1 CASE WAS OBTAINED
#cons nn at least 2
#...D......
9 CASES WERE OBTAINED
#sav cons1.o7a
SAVED ON CONS1.O7A
#alt 11nsat 10 11sp2 10 11cycle 0
#................#................#...................#.........#.......
............................#......................................#....
..................................#.........#...........................
...........
218 CASES WERE OBTAINED
#cons conj atleast 1
ATLEAST IS NOT AN EXPECTED KEYWORD HERE
ERASING ...ATLEAST 1
RANGE OF OCCURRENCES:at least 1
#........#........#...............#...............#............#........
.........#.............#...............#.............#...........#......
.......#.............#...........#..........#.............#............#
.....#.....#...............#..............#............#............#...
..........#...........#........#.......#.............#........#.........
..#......#........#........#.........#.........#.............#..........
....#...................#..........#.................#...............#..
..................#...........#.................s
Currently working on input CASE #43
Have created 509 resulting CASES.


.#...............#....................#...........#..................#..
.........#................#.......#..............#.........#...........#sh st
YOU CURRENTLY HAVE 218 CASES, WITH INDICES FROM #1 TO #218

CURRENT DEFINITIONS:
ATOMS(VALENCES IN PARENTHESES): H(1) C(4) N(3) O(2) F(1) BR(1) CL(1)
                                I(1)
SUBSTRUCTURES: BASE DELTA9-11 11NSAT 11SP2 11CYCLE NN SP2NH CUMUL CONJ
               X4 CYC511A CYC511B CCREDBLUE 89SUB

MOLECULAR FORMULA IS C 24 H 32 N 4 O 2
#sa cons 2.07a
SAVED ON CONS
2.07A IS NOT AN EXPECTED KEYWORD HERE
ERASING ...2.07A
#sa cons2.07a
SAVED ON CONS2.07A
#ex
DO YOU WANT TO SAVE YOUR SESSION ON FILE?:n
DO YOU WANT TO SAVE THE RECORDING OF YOUR SESSION ON YOUR OWN FILE?:n
PLEASE TYPE YOUR NAME:PAGE 341
#SHOW STATUS
YOU CURRENTLY HAVE NO CASES

CURRENT DEFINITIONS:
ATOMS(VALENCES IN PARENTHESES): H(1) C(4) N(3) O(2) S(2) F(1) BR(1)
                                CL(1) I(1)

MOLECULAR FORMULA IS CURRENTLY NOT DEFINED
#RESTORE
INPUT FILE:PAGE.341
PAGE.341 RESTORED
#SHOW STATUS
YOU CURRENTLY HAVE 26 CASES, WITH INDICES FROM #1 TO #26

CURRENT DEFINITIONS:
ATOMS(VALENCES IN PARENTHESES): H(1) C(4) N(3) O(2) S(2) F(1) BR(1)
                                CL(1) I(1)
SUBSTRUCTURES: CYANET PHISOCY TSBZ TMETH SMETH NMET MET R3 R4

MOLECULAR FORMULA IS C 25 H 26 N 4 O 2
#SHOW HISTORY

THESE CONSTRAINTS HAVE BEEN APPLIED (MOST RECENT FIRST):
R4, NONE
R3, NONE
MET, EXACTLY 1
NMET, EXACTLY 1
SMETH, EXACTLY 1
TMETH, EXACTLY 2
TSBZ, EXACTLY 1
PHISOCY, EXACTLY 1
CYANET, EXACTLY 1

#DRAW ATN TMETH

SUBSTRUCTURE TMETH:(HRANGES NOT INDICATED)

C-C

#?
CONSTRAINT ALTERNATIVE GENERATE DRAW DEFINE FIX SHOW
FORGET SEARCH SAVE RESTORE PRESUPPOSE SURVEY BLEACH EXIT
#FORGET
ITEMS TO BE FORGOTTEN:?
PLEASE TYPE ONE OR MORE ENTRIES IN ANY OF THE FOLLOWING FORMS:
    THE NAME OF A DEFINED ATOM OR SUBSTRUCTURE
OR: AN INTEGER N, INDICATING THE NTH CASE IN YOUR CURRENT LIST
OR: A PAIR OF INTEGERS IN PARENTHESES, E.G. (1 10); (M N) INDICATES A
    RANGE OF THE MTH THROUGH THE NTH CASES IN YOUR CURRENT LIST
OR: A # FOLLOWED BY AN INTEGER (E.G. #3) INDICATING THE CASE WHICH
    IS 'ATTACHED' TO THE INDEX N (THIS INDEX IS PRINTED IN DRAWINGS)
OR: A PAIR (#M #N) INDICATING A THE RANGE OF CASES ASSOCIATED WITH
    INDICES M THROUGH N
OR: THE WORD 'SCORES' FOLLOWED BY TWO INTEGERS (N,M) TO INDICATE
    THOSE CASES ASSOCIATED WITH SCORES FROM N TO M INCLUSIVE,
    (SCORE VALUES SHOULD BE IN RANGE -99 TO 99 WITH N LESS THAN OR EQUAL TO M).
ITEMS TO BE FORGOTTEN:(1 26)
FORGETTING #1 #2 #3 #4 #5 #6 #7 #8 #9 #10 #11 #12 #13 #14 #15 #16 #17 #18 #19 #20 #21 #22 #23 #24 #25 #26 
ALL CASES FORGOTTEN: I'LL NEED TO FORGET THEIR HISTORY, TOO
SHALL I REALLY FORGET?:Y
#FIX
DEFINITION TYPE:SUBS
NAME:TMETH
(OLD SUBSTRUCTURE)
>SHOW

SUBSTRUCTURE TMETH:

ATOM# TYPE NEIGHBORS HRANGE
  1     C    2        0-0  
  2     C    1        3-3  

>DONE
TMETH REDEFINED
#SHOW STATUS
YOU CURRENTLY HAVE NO CASES

CURRENT DEFINITIONS:
ATOMS(VALENCES IN PARENTHESES): H(1) C(4) N(3) O(2) S(2) F(1) BR(1)
                                CL(1) I(1)
SUBSTRUCTURES: CYANET PHISOCY TSBZ TMETH SMETH NMET MET R3 R4

MOLECULAR FORMULA IS C 25 H 26 N 4 O 2
#DRAW SUBS NMET
SUBS IS NOT AN EXPECTED KEYWORD HERE
ERASING ...SUBS NMET
TYPE OF DRAWING:ATN
ITEMS TO BE DRAWN:NMET

SUBSTRUCTURE NMET:(HRANGES NOT INDICATED)

C-N

#SHOW
WHAT TO SHOW:CTABLE
FOR WHICH CASE(S):
#SHOW
WHAT TO SHOW:SUBS
SUBS IS NOT AN EXPECTED KEYWORD HERE
WHAT TO SHOW:?
CTABLE STATUS HISTORY LIBRARY SCORES
WHAT TO SHOW:
#CONS SUBS CYANET E 1
SUBS HASN'T BEEN DEFINED YET
ERASING ...SUBS CYANET E 1
SUBSTRUCTURE NAME:CYANET E 1
.
1 CASE WAS OBTAINED
#SHOW STATUS
YOU CURRENTLY HAVE 1 CASE, WITH INDEX #1

CURRENT DEFINITIONS:
ATOMS(VALENCES IN PARENTHESES): H(1) C(4) N(3) O(2) S(2) F(1) BR(1)
                                CL(1) I(1)
SUBSTRUCTURES: CYANET PHISOCY TSBZ TMETH SMETH NMET MET R3 R4

MOLECULAR FORMULA IS C 25 H 26 N 4 O 2
#CONS PHISOCY E 1
#.
1 CASE WAS OBTAINED
#CONS TSBZ E 1
#.
1 CASE WAS OBTAINED
#CONS TMETH E 2
#........
8 CASES WERE OBTAINED
#CONS SMETH E 1
#.#.#.#.#.#.#.#.
8 CASES WERE OBTAINED
#DRAW ATN MET

SUBSTRUCTURE MET:(HRANGES NOT INDICATED)

C-C-C

#DRAW
TYPE OF DRAWING:?
NUMBERED ATNAMED FNUMBERED FATNAMED
TYPE OF DRAWING:FATN
ITEMS TO BE DRAWN:MET

SUBSTRUCTURE MET:(HRANGES NOT INDICATED)

C-C-C

#CTABLE
CTABLE IS NOT AN EXPECTED KEYWORD HERE
#SHOW CTABLE
FOR WHICH CASE(S):1

#1:

ATOM# TYPE NEIGHBORS    HRANGE ARTYPE HYBRID
  1     C   FV FV FV FV  0-3  
  2     C   FV FV FV FV  0-3  
  3     C   FV FV FV FV  0-3  
  4     C    5 FV FV     1-1   NON-AR SP3  SP2 
  5     C    4           3-3   NON-AR SP3 
  6     C    9           3-3   NON-AR SP3 
  7     C    8           3-3   NON-AR SP3 
  8     C    7  9  9 10  0-0          SP2 
  9     C    6  8  8 12  0-0          SP2 
 10     C    8 11 11     1-1          SP2 
 11     C   10 10 13 FV  0-0          SP2 
 12     C    9 13 13     1-1          SP2 
 13     C   11 12 12     1-1          SP2 
 14     C   30 FV        2-2   NON-AR SP3 
 15     C   16 16 17     1-1          SP2 
 16     C   15 15 19     1-1          SP2 
 17     C   15 18 18     1-1          SP2 
 18     C   17 17 20     1-1          SP2 
 19     C   16 20 20     1-1          SP2 
 20     C   18 19 19 27  0-0          SP2 
 21     C   27 30 31 31  0-0          SP2 
 22     C   28 28 28 24  0-0   NON-AR SP1A 
 23     C   24 24 FV     1-1   NON-AR SP2 
 24     C   22 23 23 25  0-0   NON-AR SP2 
 25     C   24 29 29 29  0-0   NON-AR SP1A 
 26     N   FV FV FV     0-2          SP3  SP2  SP1A 
 27     N   20 21        1-1          SP3 
 28     N   22 22 22     0-0   NON-AR SP1A 
 29     N   25 25 25     0-0   NON-AR SP1A 
 30     O   14 21        0-0   NON-AR SP3 
 31     O   21 21        0-0          SP2 


#DRAW NUM MET

SUBSTRUCTURE MET:(HRANGES NOT INDICATED)

1-2-3

#DRAW NUM NMET

SUBSTRUCTURE NMET:(HRANGES NOT INDICATED)
NON-C ATOMS: 2->N

1-2

#FIX
DEFINITION TYPE:SUBS
NAME:MET
(OLD SUBSTRUCTURE)
>SHOW

SUBSTRUCTURE MET:

ATOM# TYPE NEIGHBORS HRANGE
  1     C    2        0-0  
  2     C    3  1     2-2  
  3     C    2        0-0  

>DONE
MET REDEFINED
#SHO
SHO IS NOT AN EXPECTED KEYWORD HERE
#FIX SUBS NMET
(OLD SUBSTRUCTURE)
>SHOW

SUBSTRUCTURE NMET:

ATOM# TYPE NEIGHBORS HRANGE
  1     C    2        2-2  
  2     N    1        0-0  

>DONE
NMET REDEFINED
#CONS NMET E 1
#..#..#..#..#..#..#..#
14 CASES WERE OBTAINED
#CONS MET E 1
#.#.#.#.#..#..#.#.#..#..#..#..#......#......
30 CASES WERE OBTAINED
#CONS R3 NONE
..................*.....*.....
28 CASES WERE OBTAINED
#CONS R4 NONE
..................*....*....
26 CASES WERE OBTAINED
#DEF SUBS AROMET
(NEW SUBSTRUCTURE)
>CHAIN 3
>B 2 2
I TAKE B TO MEAN BRANCH
>DRAW A NUM
SUBSTRUCTURE AROMET:
C
 \
  C-C-C
 /
C

SUBSTRUCTURE AROMET:
1
 \
  2-4-5
 /
3

>UNJOIN 4 5
>FORGET 5
FORGET IS NOT AN EXPECTED KEYWORD HERE
ERASING ...FORGET 5
>ERASE 5
I WAS EXPECTING A WORD
ERASING ...5
WHAT TO ERASE:?
ATNAME HRANGE FREEV TAG LNODE ARTYPE CONFIG HYBRIDIZATION ATOM
WHAT TO ERASE:ATOM
WHICH ATOM?:5
>DRAW NUM
SUBSTRUCTURE AROMET:
    4
   /
3-2
  |
  1

>BORD 1 2 2
>HRANGE 4 3 3
>DONE
AROMET DEFINED
#CONS AROMET NONE
******************........
8 CASES WERE OBTAINED
#DRAW ATN
ITEMS TO BE DRAWN:1

#1:(HYBRIDIZATION, ARTYPES AND HRANGES NOT INDICATED)

C

  C     C-C
  |    =   =
C-C-C-C     C
       \   /
        C=C

C-C

      O       C=C
      =      /   \
N-C-O-C-N---C     C
             =   =
              C-C

    C
    =
N#C-C-C#N

#DRAW FATN
ITEMS TO BE DRAWN:1

#1:(HYBRIDIZATION, ARTYPES AND HRANGES NOT INDICATED)

 -C-


        |
  C     C-C
  |    =   =
C-C-C-C     C
  |    \   /
        C=C
          |



  |
 -C-C

        O       C=C
  |     =      /   \
 -N-C-O-C-N---C     C
               =   =
                C-C

    N
    #
    C
    |
N#C-C=C-

#GENERATE
#..........................#..........#........................#........
..............#.........................................................
...........#........................#...................................
............................#...........................................
...............
295 STRUCTURES WERE GENERATED
TRANSFERRING CONTROL TO STRCHK...
#DRAW ATN 1

#1:

  C      C
 /=\    /
C = C--C
 ==    |                     C--C
  ==    |                     =   =
  =C---C                     =    =
  =    =              O   N--C     C
  =    =               = /    \    |
  C----C                C      \   |
        \              /        C==C
         \            O
          C          /
           \        C
            \      /
             C----N
            /|     \
           C |      \
             C       C
                      =
                       =
                        C---C###N
                        |
                        |
                        C
                        #
                        #
                        N

#SEARCH
LIBRARY TO BE SEARCHED:SURVLIB
SUBSTRUCTURE TO BE RETRIEVED:1-ATOM-PARABRIDGE
1-ATOM-PARABRIDGE DEFINED
#SEARCH SURVLIB 2-ATOM-PARABRIDGE
2-ATOM-PARABRIDGE DEFINED
#PRUNE
CONSTRAINT:?
FIRST, I NEED TO KNOW THE CONSTRAINT TYPE, ONE OF THE FOLLOWING:
SUBSTRUCTURE PROTON RING LOOP PARTIAL
CONSTRAINT:SUBS
SUBSTRUCTURE NAME:1-ATOM-PARABRIDGE
RANGE OF OCCURRENCES:NONE
CONSTRAINT:SUBS 2-ATOM-PARABRIDGE NONE
CONSTRAINT:
**.............**....*...***********......*..........*...........*......
....*...........*****......................**.....*.....****............
**...*************************......................................*..*
..........**......*...................................*...*..........**.
....*..
226 STRUCTURES SURVIVED PRUNING
#SEARCH SURVLIB 1-ATOM-METABRIDGE 
1-ATOM-METABRIDGE DEFINED
#SEARCH SURVLIB 2-ATOM-METABRIDGE
2-ATOM-METABRIDGE DEFINED
#PRUNE 
CONSTRAINT:SUBS
SUBSTRUCTURE NAME:1-ATOM-METABRIDGE NONE
CONSTRAINT:SUBS 2-ATOM-METABRIDGE
RANGE OF OCCURRENCES:NONE
CONSTRAINT:
....*..........*....**...............*...*....*.............*...........
......................*..*........**....*........****...................
...**........**..........**..................................*..*.......
.**....*..
198 STRUCTURES SURVIVED PRUNING
#SEARCH SURVLIB 3-ATOM-PARABRIDGE
3-ATOM-PARABRIDGE DEFINED
#CONS SUBS 3-ATOM-PARABRIDGE NONE
CONS IS NOT AN EXPECTED KEYWORD HERE
ERASING ...CONS SUBS 3-ATOM-PARABRIDGE NONE
#CONST SUBS 3-ATOM-PARABRIDGE
CONST IS NOT AN EXPECTED KEYWORD HERE
ERASING ...CONST SUBS 3-ATOM-PARABRIDGE
#PRUNE 
CONSTRAINT:SUBS 3-ATOM-PARABRIDGE NONE
CONSTRAINT:
............*..*........**................**............****............
............................................*.................*..**.....
.....*..............*.................*..**..........*
178 STRUCTURES SURVIVED PRUNING
#DRAW ATN 1

#3:

C       C
 \     /
  C---C
  |  / \
  | C   \                 C
  C      C               / =
   \     |              C   C
    C    |      O       =   |
    |=   |       =      =   |
    | C--C        C--N--C   C
    C    =       /       \ =
     =   =      O         C
      C--C     /
          \   C
           \ /
            N
             \
              \
               C
                =
                 C--C##N
                 |
                 |
                 C
                 #
                 #
                 N

#DEF SUBS AROCH2
(NEW SUBSTRUCTURE)
>CHAIN 3
>HRANGE 1 2 2
>BORD 2 3 2
>BRANCH 2 1
>DRAW ATN
SUBSTRUCTURE AROCH2:(HRANGES NOT INDICATED)
    C
   /
C=C
  |
  C

>SHOW

SUBSTRUCTURE AROCH2:

ATOM# TYPE NEIGHBORS    HRANGE
  1     C    2           2-2  
  2     C    4  3  3  1
  3     C    2  2
  4     C    2

>DONE
AROCH2 DEFINED
#PRUNE
CONSTRAINT:SUBS
SUBSTRUCTURE NAME:AROCH2 NONE
CONSTRAINT:
************************************************************************
************************************************************************
**********************************
NO STRUCTURES SURVIVED PRUNING
THE ORIGINAL LIST HAS BEEN RESTORED
#DRAW 2
I WAS EXPECTING A WORD
ERASING ...2
TYPE OF DRAWING:ATN 2

#4:

      C
      |
      C         O       C=C
     / \         =     /   \
C   C   C-C       C-N-C     C
 \ /    = =      /     =   =
  C     C C     O       C-C
 / \    | |    /
C   C---C=C   C
           \ /
            N
             \
              C
               =
                C-C#N
                |
                C
                #
                N

#EXIT
DO YOU WANT TO SAVE YOUR SESSION ON FILE?:N
DO YOU WANT TO SAVE THE RECORDING OF YOUR SESSION ON YOUR OWN FILE?:N
PLEASE TYPE YOUR NAME:TOM'S EXPERIMENT
#SHOW STATUS
YOU CURRENTLY HAVE NO CASES

CURRENT DEFINITIONS:
ATOMS(VALENCES IN PARENTHESES): H(1) C(4) N(3) O(2) S(2) F(1) BR(1)
                                CL(1) I(1)

MOLECULAR FORMULA IS CURRENTLY NOT DEFINED
#SEARCH MYLIB
NAME OF A FILE YOU HAVE PREVIOUSLY SAVED:PAGE.341
SUBSTRUCTURE TO BE RETRIEVED:CYANET
CYANET DEFINED
#SEARCH MYLIB PAGE.341 PHISOCY
PHISOCY DEFINED
#SEARCH MYLIB PAGE.341 TSBZ
TSBZ DEFINED
#SEARCH MYLIB PAGE.341 TMETH
TMETH DEFINED
#SEARCH MYLIB PAGE.341 SMETH
SMETH DEFINED
#SEARCH MYLIB PAGE.341 NMET MET AROMETH
THAT LIBRARY DOESN'T CONTAIN AROMETH
MET AND NMET DEFINED
#SEARCH MYLIB PAGE.341 AROMET R3 R4
THAT LIBRARY DOESN'T CONTAIN AROMET
R4 AND R3 DEFINED
#SEARCH MYLIB PAGE.341 AROCH2
THAT LIBRARY DOESN'T CONTAIN AROCH2
#SHOW LIBRARY
LIBRARY TO BE SHOWN:MYLI
NAME OF A FILE YOU HAVE PREVIOUSLY SAVED:PAGE.341
THAT LIBRARY CONTAINS THE FOLLOWING SUBSTRUCTURES:
1)CYANET 2)PHISOCY 3)TSBZ 4)TMETH 5)SMETH 6)NMET 7)MET 8)R3 9)R4 
#SHOW STATUS
YOU CURRENTLY HAVE NO CASES

CURRENT DEFINITIONS:
ATOMS(VALENCES IN PARENTHESES): H(1) C(4) N(3) O(2) S(2) F(1) BR(1)
                                CL(1) I(1)
SUBSTRUCTURES: R3 R4 NMET MET SMETH TMETH TSBZ PHISOCY CYANET

MOLECULAR FORMULA IS CURRENTLY NOT DEFINED
#DEF SUBS AROMET
(NEW SUBSTRUCTURE)
>CHAIN 3
>BORD 1 2 2
>BRA 2 1
>HRANGE 4 3 3
>DONE
AROMET DEFINED
#DEF SUBS AROCH2
(NEW SUBSTRUCTURE)
>CHAIN 3
>BORD 1 2 2
>BRA 2 1
>HRANGE 4 2 2
>DONE
AROCH2 DEFINED
#SHOW STATUS
YOU CURRENTLY HAVE NO CASES

CURRENT DEFINITIONS:
ATOMS(VALENCES IN PARENTHESES): H(1) C(4) N(3) O(2) S(2) F(1) BR(1)
                                CL(1) I(1)
SUBSTRUCTURES: CYANET PHISOCY TSBZ TMETH SMETH NMET MET R3 R4 AROMET
               AROCH2

MOLECULAR FORMULA IS CURRENTLY NOT DEFINED
#DEF MOLFORM C 25 H 26 N 4 O 2
MOLECULAR FORMULA DEFINED
#CONST 
SUBSTRUCTURE NAME:CYANET E 1
.
1 CASE WAS OBTAINED
#CONST PHISOCY E 1
#.
1 CASE WAS OBTAINED
#CONST TSBZ E 1
#.
1 CASE WAS OBTAINED
#DRAW
TYPE OF DRAWING:ATN
ITEMS TO BE DRAWN:1

#1:(HYBRIDIZATION, ARTYPES AND HRANGES NOT INDICATED)

C

C

C

C

C

C

C

  C-C
 =   =
C     C
 \   /
  C=C

    O     C=C
    =    /   \
C-O-C-N-C     C
         =   =
          C-C

    C
    =
N#C-C-C#N

N

#CONST TMETH E 2
#........
8 CASES WERE OBTAINED
#SHOW STATUS
YOU CURRENTLY HAVE 8 CASES, WITH INDICES FROM #1 TO #8

CURRENT DEFINITIONS:
ATOMS(VALENCES IN PARENTHESES): H(1) C(4) N(3) O(2) S(2) F(1) BR(1)
                                CL(1) I(1)
SUBSTRUCTURES: CYANET PHISOCY TSBZ TMETH SMETH NMET MET R3 R4 AROMET
               AROCH2

MOLECULAR FORMULA IS C 25 H 26 N 4 O 2
#DRAW
TYPE OF DRAWING:ATN
ITEMS TO BE DRAWN:?
PLEASE TYPE ONE OR MORE ENTRIES IN ANY OF THE FOLLOWING FORMS:
    THE NAME OF A DEFINED SUBSTRUCTURE
OR: AN INTEGER N, INDICATING THE NTH CASE IN YOUR CURRENT LIST
OR: A PAIR OF INTEGERS IN PARENTHESES, E.G. (1 10); (M N) INDICATES A
    RANGE OF THE MTH THROUGH THE NTH CASES IN YOUR CURRENT LIST
OR: A # FOLLOWED BY AN INTEGER (E.G. #3) INDICATING THE CASE WHICH
    IS 'ATTACHED' TO THE INDEX N (THIS INDEX IS PRINTED IN DRAWINGS)
OR: A PAIR (#M #N) INDICATING A THE RANGE OF CASES ASSOCIATED WITH
    INDICES M THROUGH N
OR: THE WORD 'SCORES' FOLLOWED BY TWO INTEGERS (N,M) TO INDICATE
    THOSE CASES ASSOCIATED WITH SCORES FROM N TO M INCLUSIVE,
    (SCORE VALUES SHOULD BE IN RANGE -99 TO 99 WITH N LESS THAN OR EQUAL TO M).
ITEMS TO BE DRAWN:
#CONST AROMET NONE
******..
2 CASES WERE OBTAINED
#DRAW 1
I WAS EXPECTING A WORD
ERASING ...1
TYPE OF DRAWING:ATN 1

#1:(HYBRIDIZATION, ARTYPES AND HRANGES NOT INDICATED)

C

C

C

C

C-C-C

  C-C
 =   =
C     C
 \   /
  C=C

    O     C=C
    =    /   \
C-O-C-N-C     C
         =   =
          C-C

    C
    =
N#C-C-C#N

N

#DRAW ATN 2

#2:(HYBRIDIZATION, ARTYPES AND HRANGES NOT INDICATED)

C

C

C

C-C

C-C

  C-C
 =   =
C     C
 \   /
  C=C

    O     C=C
    =    /   \
C-O-C-N-C     C
         =   =
          C-C

    C
    =
N#C-C-C#N

N

#CONST SMETH E 1
#.#.
2 CASES WERE OBTAINED
#DRAW ATN 1

#1:(HYBRIDIZATION, ARTYPES AND HRANGES NOT INDICATED)

C

C

C-C

C-C-C

  C-C
 =   =
C     C
 \   /
  C=C

    O     C=C
    =    /   \
C-O-C-N-C     C
         =   =
          C-C

    C
    =
N#C-C-C#N

N

#CONST NMET E 1
#..#
2 CASES WERE OBTAINED
#CONST MET E 1
#......#......
12 CASES WERE OBTAINED
#CONST AROCH2 NONE
************
THERE SEEMS TO BE NO WAY TO SATISFY YOUR CONSTRAINT(S)
THE ORIGINAL LIST HAS BEEN RESTORED
#SHOW HISTORY

THESE CONSTRAINTS HAVE BEEN APPLIED (MOST RECENT FIRST):
MET, EXACTLY 1
NMET, EXACTLY 1
SMETH, EXACTLY 1
AROMET, NONE
TMETH, EXACTLY 2
TSBZ, EXACTLY 1
PHISOCY, EXACTLY 1
CYANET, EXACTLY 1

#DRAW FATN 1

#1:(HYBRIDIZATION, ARTYPES AND HRANGES NOT INDICATED)

 -C-

  C=C
 /   \
C     C-
|=   =
| C-C
|/
C


  |
 -C-C

  C
  |
 -C-
  |
  C

        O       C=C
  |     =      /   \
 -N-C-O-C-N---C     C
               =   =
                C-C

    N
    #
    C
    |
N#C-C=C-

#CONST R3 NONE
*.....*.....
10 CASES WERE OBTAINED
#CONST R4 NONE
*....*....
8 CASES WERE OBTAINED
#DRAW ATN 1

#1:(HYBRIDIZATION, ARTYPES AND HRANGES NOT INDICATED)

C

  C     C-C
  |    =   =
C-C-C-C     C
       \   /
        C=C

C-C

      O       C=C
      =      /   \
N-C-O-C-N---C     C
             =   =
              C-C

    C
    =
N#C-C-C#N

#DRAW NUM 1

#1:(HYBRIDIZATION, ARTYPES AND HRANGES NOT INDICATED)
NON-C ATOMS: 26->N, 27->N, 28->N, 29->N, 30->O, 31->O

1

  6     9-12
  |    =   =
5-7-2-8     13
       \   /
       10=11

3-4

      31      18=17
       =      /   \
26-1-3-2-2---20    15
   4 0 1 7    =   =
              19-16

    23
     =
28#2-2-2#29
   2 4 5

#SHOW CTABLE 1

#1:

ATOM# TYPE NEIGHBORS    HRANGE ARTYPE HYBRID
  1     C   FV FV        2-2   NON-AR SP3  SP2 
  2     C    7  8        2-2   NON-AR SP3 
  3     C    4 FV FV     1-1   NON-AR SP3  SP2 
  4     C    3           3-3   NON-AR SP3 
  5     C    7           3-3   NON-AR SP3 
  6     C    7           3-3   NON-AR SP3 
  7     C    2  5  6 FV  0-0   NON-AR SP3 
  8     C    2  9  9 10  0-0          SP2 
  9     C    8  8 12 FV  0-0          SP2 
 10     C    8 11 11     1-1          SP2 
 11     C   10 10 13 FV  0-0          SP2 
 12     C    9 13 13     1-1          SP2 
 13     C   11 12 12     1-1          SP2 
 14     C   26 30        2-2   NON-AR SP3 
 15     C   16 16 17     1-1          SP2 
 16     C   15 15 19     1-1          SP2 
 17     C   15 18 18     1-1          SP2 
 18     C   17 17 20     1-1          SP2 
 19     C   16 20 20     1-1          SP2 
 20     C   18 19 19 27  0-0          SP2 
 21     C   27 30 31 31  0-0          SP2 
 22     C   28 28 28 24  0-0   NON-AR SP1A 
 23     C   24 24 FV     1-1   NON-AR SP2 
 24     C   22 23 23 25  0-0   NON-AR SP2 
 25     C   24 29 29 29  0-0   NON-AR SP1A 
 26     N   14 FV FV     0-0          SP3  SP2 
 27     N   20 21        1-1          SP3 
 28     N   22 22 22     0-0   NON-AR SP1A 
 29     N   25 25 25     0-0   NON-AR SP1A 
 30     O   14 21        0-0   NON-AR SP3 
 31     O   21 21        0-0          SP2 


#SAVE
FILE NAME:PAGE.341
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON PAGE.341
#EXIT
DO YOU WANT TO SAVE YOUR SESSION ON FILE?:N
DO YOU WANT TO SAVE THE RECORDING OF YOUR SESSION ON YOUR OWN FILE?:N
PLEASE TYPE YOUR NAME:ml
#re war.str
WAR.STR RESTORED
#sh st
YOU CURRENTLY HAVE NO STRUCTURES

CURRENT DEFINITIONS:
ATOMS(VALENCES IN PARENTHESES): H(1) C(4) N(3) O(2) S(2) F(1) BR(1)
                                CL(1) I(1)
SUBSTRUCTURES: POLYGODIAL WARBURGANAL UGANDENSIDIAL

AROMATIC TEMPLATES:NONE

MOLECULAR FORMULA IS CURRENTLY NOT DEFINED
#em
#build
Items for SUPER drawings: 

No substructures to process.
#de term
OLD TERMINAL TYPE IS 4
NEW TERMINAL TYPE:4
THE TERMINAL TYPE HAS BEEN RESET TO 4
#em build
Items for SUPER drawings: polygodial warburganal ugandensidial
I WOULD HAVE STARTED BLD3D[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :lindley 
PROGRAM NAME : build
#sh st
YOU CURRENTLY HAVE NO STRUCTURES

CURRENT DEFINITIONS:
ATOMS(VALENCES IN PARENTHESES): H(1) C(4) N(3) O(2) S(2) F(1) BR(1)
                                CL(1) I(1)
SUBSTRUCTURES: POLYGODIAL WARBURGANAL UGANDENSIDIAL

AROMATIC TEMPLATES:NONE

MOLECULAR FORMULA IS CURRENTLY NOT DEFINED
#em build
Items for SUPER drawings: warburganal ugandensidial
I WOULD HAVE STARTED BLD3D[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :lindley
PROGRAM NAME : build
#exit
DO YOU WANT TO SAVE YOUR SESSION ON FILE?:n
DO YOU WANT TO SAVE THE RECORDING OF YOUR SESSION ON YOUR OWN FILE?:n
PLEASE TYPE YOUR NAME:H
#RE DIAPRO.STR
DIAPRO.STR RESTORED
#EM NMRA
Items for NMR analysis: BIHEX1,BIHEX2,BIHEX3,BIHEX4,BIHEX5,BIHEX6,BIHEX7,
...BIHEX8,BIHEX9,BIHEX10,BIHEX11
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HNMRP

Select format(s) of output
>CORR DONE
Name of a Proton Library file that you have created: DIAPRO.BAS
BIHEX1 processed.
BIHEX2 processed.
BIHEX3 processed.
BIHEX4 processed.
BIHEX5 processed.
BIHEX6 processed.
BIHEX7 processed.
BIHEX8 processed.
BIHEX9 processed.
BIHEX10 processed.
BIHEX11 processed.
Minimum number of database prototypes for predictions: 1
Should the comparison of spectra be written to a file? N
Resonance value: 1.27
Resonance value: 1.69
Resonance value: 1.92
Resonance value: 1.69
Resonance value: 1.92
Resonance value: 1
I WAS EXPECTING A CARRIAGE-RETURN OR A NUMBER OR A FLOATING-POINT NUMBER
Resonance value: 1.27
Resonance value: 0.77
Resonance value: 1.43
Resonance value: 1.54
Resonance value: 0.87
Resonance value: 
Correlating:
...........
NUMCPDS:= 11
The following compounds are unrankable:
 BIHEX1
 BIHEX3
 BIHEX5
 BIHEX11


      KEY
LABEL   ACTUAL NAME

*1      BIHEX2
*2      BIHEX4
*3      BIHEX6
*4      BIHEX7
*5      BIHEX8
*6      BIHEX9
*7      BIHEX10



         COMPARISON OF OBSERVED AND PREDICTED SPECTRA, RES(node,shell) 

LINE     OBS        *1            *2            *3            *4            *5       
   1     1.92    4.34( 3,4)    3.97( 3,4)    1.84( 4,3)    1.80( 4,4)    1.80( 4,4)
   2     1.92    1.89( 4,3)    1.90( 4,3)    1.84( 4,3)    1.80( 4,4)    1.80( 4,4)
   3     1.69    1.89( 4,3)    1.90( 4,3)    1.84( 2,3)    1.80( 2,4)    1.80( 2,4)
   4     1.69    1.89( 2,3)    1.90( 2,3)    1.84( 2,3)    1.80( 2,4)    1.80( 2,4)
   5     1.54    1.89( 2,3)    1.90( 2,3)    1.62( 7,0)    1.62( 7,0)    1.62( 7,0)
   6     1.43    1.62( 7,0)    1.62( 7,0)    1.30( 8,5)    1.51( 8,3)    1.54( 8,5)
   7     1.27    1.26( 5,4)    1.25( 5,4)    1.26( 5,4)    1.51( 8,3)    1.27( 5,5)
   8     1.27    1.26( 1,4)    1.25( 1,4)    1.26( 1,4)    1.26( 5,5)    1.27( 1,5)
   9     0.86    0.53( 6,5)    0.33( 6,5)    0.73( 6,5)    0.90( 9,5)    0.86(10,5)
  10     0.77    0.46( 6,5)    0.01( 6,5)    0.48( 6,5)    0.76( 6,5)    0.86( 9,5)
  11                                                       1.26( 1,5)    0.43( 6,5)
  12                                                       0.46( 6,5)    0.77( 6,5)


LINE     OBS        *6            *7       
   1     1.92    1.62(13,0)    4.30( 3,4)
   2     1.92    1.62(12,0)    2.10( 4,4)
   3     1.69    1.62(11,0)    1.87( 2,3)
   4     1.69    1.62(10,0)    1.74( 4,4)
   5     1.54    1.62( 9,0)    1.66( 2,3)
   6     1.43    1.62( 7,0)    1.62( 7,0)
   7     1.27    1.43( 5,5)    1.17( 8,5)
   8     1.27    1.43( 1,5)    0.92( 5,4)
   9     0.86    1.02( 6,5)    0.78( 6,5)
  10     0.77    0.51( 6,5)    0.32( 6,5)
  11             2.22( 2,5)              
  12             2.22( 2,5)              
  13             2.22( 4,5)              
  14             2.22( 4,5)              




        RESULTS OF SCORING FUNCTIONS

COMP    SHELL   SUMDEL   SUMSQ    SBEL    SDIS     SANDM
*1      3.40      4.06    6.30  115.72     3.13     0.43
*2      3.40      4.38    5.32  100.46     2.72     0.43
*3      3.50      1.12    0.18  157.29     0.09     0.49
*4      3.70      0.91    0.12  273.89     0.05     0.55
*5      4.10      0.75    0.08  366.45     0.04     0.71
*6      2.00      1.74    0.37   83.96     0.08     0.51
*7      3.70      4.08    6.11  134.56     3.06     0.54

        RANK ORDERING OF SCORING FUNCTIONS
*1          7 =            7        5       7        6
*2          6 =            5        6       5        7
*3          3 =            3        3       4        5
*4          2 =            2        2       2        2
*5          1 =            1        1       1        1
*6          4 =            4        7       3        4
*7          5 =            6        4       6        3

#EX N N
PLEASE TYPE YOUR NAME:H
#RE DIAPRO.STR
DIAPRO.STR RESTORED
#EM NMRA
Items for NMR analysis: BIHEX1,BIHEX2,BIHEX3,BIHEX4,BIHEX5,BIHEX6,BIHEX7,
...BIHEX8,BIHEX9,BIHEX10,BIHEX11
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HNMRP

Select format(s) of output
>CORR DONE
Name of a Proton Library file that you have created: DIAPRO.BAS
BIHEX1 processed.
BIHEX2 processed.
BIHEX3 processed.
BIHEX4 processed.
BIHEX5 processed.
BIHEX6 processed.
BIHEX7 processed.
BIHEX8 processed.
BIHEX9 processed.
BIHEX10 processed.
BIHEX11 processed.
Minimum number of database prototypes for predictions: 1
Should the comparison of spectra be written to a file? N
Resonance value: 1.27
Resonance value: 1.69
Resonance value: 1.92
Resonance value: 1.69
Resonance value: 1.92
Resonance value: 1.27
Resonance value: 0.77
Resonance value: 0.43
Resonance value: 1.54
Resonance value: 0.87
Resonance value: 
Correlating:
...........
NUMCPDS:= 11
The following compounds are unrankable:
 BIHEX1
 BIHEX3
 BIHEX5
 BIHEX11


      KEY
LABEL   ACTUAL NAME

*1      BIHEX2
*2      BIHEX4
*3      BIHEX6
*4      BIHEX7
*5      BIHEX8
*6      BIHEX9
*7      BIHEX10



         COMPARISON OF OBSERVED AND PREDICTED SPECTRA, RES(node,shell) 

LINE    OBS       *1          *2          *3          *4          *5      
   1     1.92    4.34( 3,4)    3.97( 3,4)    1.84( 4,3)    1.80( 4,4)    1.80( 4,4)
   2     1.92    1.89( 4,3)    1.90( 4,3)    1.84( 4,3)    1.80( 4,4)    1.80( 4,4)
   3     1.69    1.89( 4,3)    1.90( 4,3)    1.84( 2,3)    1.80( 2,4)    1.80( 2,4)
   4     1.69    1.89( 2,3)    1.90( 2,3)    1.84( 2,3)    1.80( 2,4)    1.80( 2,4)
   5     1.54    1.89( 2,3)    1.90( 2,3)    1.30( 8,5)    1.62( 7,0)    1.27( 5,5)
   6     1.27    1.26( 5,4)    1.25( 5,4)    1.26( 5,4)    1.51( 8,3)    1.27( 1,5)
   7     1.27    1.26( 1,4)    1.25( 1,4)    1.26( 1,4)    1.51( 8,3)    1.62( 7,0)
   8     0.86    1.62( 7,0)    1.62( 7,0)    1.62( 7,0)    0.90( 9,5)    0.86(10,5)
   9     0.77    0.53( 6,5)    0.33( 6,5)    0.73( 6,5)    0.76( 6,5)    0.86( 9,5)
  10     0.43    0.46( 6,5)    0.01( 6,5)    0.48( 6,5)    0.46( 6,5)    0.43( 6,5)
  11                                                       1.26( 1,5)    0.77( 6,5)
  12                                                       1.26( 5,5)    1.54( 8,5)


LINE    OBS       *6          *7      
   1     1.92    2.22( 4,5)    4.30( 3,4)
   2     1.92    2.22( 4,5)    2.10( 4,4)
   3     1.69    1.62(13,0)    1.87( 2,3)
   4     1.69    1.62(12,0)    1.74( 4,4)
   5     1.54    1.62(11,0)    1.66( 2,3)
   6     1.27    1.62(10,0)    1.62( 7,0)
   7     1.27    1.62( 9,0)    1.17( 8,5)
   8     0.86    1.02( 6,5)    0.92( 5,4)
   9     0.77    1.62( 7,0)    0.78( 6,5)
  10     0.43    0.51( 6,5)    0.32( 6,5)
  11             1.43( 1,5)              
  12             2.22( 2,5)              
  13             2.22( 2,5)              
  14             1.43( 5,5)              




        RESULTS OF SCORING FUNCTIONS

COMP    SHELL   SUMDEL   SUMSQ    SBEL    SDIS     SANDM
*1      3.40      4.24    6.68  160.46     3.04     0.44
*2      3.40      4.50    5.35  106.39     2.41     0.43
*3      3.50      1.56    0.68  202.19     0.06     0.49
*4      3.70      1.09    0.17  256.01     0.07     0.55
*5      4.10      1.18    0.25  352.50     0.07     0.71
*6      2.00      2.60    1.19   86.20     0.13     0.51
*7      3.70      3.54    5.89  202.99     2.88     0.55

        RANK ORDERING OF SCORING FUNCTIONS
*1          7 =            7        5       7        6
*2          6 =            5        6       5        7
*3          3 =            3        4       1        5
*4          1 =            1        2       2        2
*5          1 =            2        1       3        1
*6          5 =            4        7       4        4
*7          4 =            6        3       6        3

#EX N N
PLEASE TYPE YOUR NAME:H
#RE DIAPRO.STR
DIAPRO.STR RESTORED
#FIX SUB BIHEX4
(OLD SUBSTRUCTURE)
>SH

SUBSTRUCTURE BIHEX4:

ATOM# TYPE NEIGHBORS CONFIG
  1     C    5  6  2 '1'    
  2     C    3  1
  3     C    7  4  2 '1'    
  4     C    5  3
  5     C    1  6  4 '1'    
  6     C    1  5
  7     O    3

>PRO A 1

     5
     :
     :
 6>>>1<<<2
     :
     :
     H

CONFIGURATION ONE

     5
     :
     :
 2>>>1<<<6
     :
     :
     H

CONFIGURATION ZERO
CURRENTLY DEFINED AS ONE
>PRO A 3

     7
     :
     :
 2>>>3<<<4
     :
     :
     H

CONFIGURATION ONE

     7
     :
     :
 4>>>3<<<2
     :
     :
     H

CONFIGURATION ZERO
CURRENTLY DEFINED AS ONE
>PRO A 5

     1
     :
     :
 4>>>5<<<6
     :
     :
     H

CONFIGURATION ONE

     1
     :
     :
 6>>>5<<<4
     :
     :
     H

CONFIGURATION ZERO
CURRENTLY DEFINED AS ONE
>DONE
BIHEX4 REDEFINED
#EX N N
PLEASE TYPE YOUR NAME:H
#RE DIAPRO.STR
DIAPRO.STR RESTORED
#EM NMRA
Items for NMR analysis: BIHEX1
Is configurational stereochemistry to be utilised? N
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HCODE
DATA OUTPUT FILE: BIHEX4.DAT
BIHEX1

>CH- 1 Assigned Shift?N

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

--------


1  structures processed.
#EM NMRA
Items for NMR analysis: BIHEX1,BIHEX2,BIHEX3,BIHEX4,BIHEX5,BIHEX6,BIHEX7,
...BIHEX8,BIHEX9,BIHEX10,BIHEX11
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HNMRP

Select format(s) of output
>SHOR CORR DON
Name of a Proton Library file that you have created: DIAPRO.BAS

Compound name: BIHEX1

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     4     1.54    1.54    1.54     0.00    2
  2     3     2.12    2.12    2.12     0.00    2
  2     3     2.58    2.58    2.58     0.00    2
  4     3     2.12    2.12    2.12     0.00    2
  4     3     2.58    2.58    2.58     0.00    2
  5     4     1.54    1.54    1.54     0.00    2
  6     5     0.90    0.90    0.90     0.00    1
        4     0.90    0.90    0.90     0.00    1
        3     0.33    1.02    0.65     0.23    9
  6     5  -  0.06 -  0.06 -  0.06     0.00    1
        4  -  0.06 -  0.06 -  0.06     0.00    1
        3  -  0.06    0.84    0.36     0.29    9

Compound name: BIHEX2

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     4     1.26    1.26    1.26     0.00    2
  2     3     1.71    2.07    1.89     0.00    2
  2     3     1.71    2.07    1.89     0.00    2
  3     4     4.34    4.34    4.34     0.00    1
        3     4.34    4.34    4.34     0.00    1
        2     3.97    4.34    4.20     0.20    3
  4     3     1.71    2.07    1.89     0.00    2
  4     3     1.71    2.07    1.89     0.00    2
  5     4     1.26    1.26    1.26     0.00    2
  6     5     0.46    0.46    0.46     0.00    1
        4     0.46    0.57    0.51     0.00    2
  6     5     0.53    0.53    0.53     0.00    1
        4     0.53    0.84    0.68     0.00    2
  7     0  -  0.06    4.39    1.62     0.91   99

Compound name: BIHEX3

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     4     1.37    1.37    1.37     0.00    2
  2     3     2.03    2.44    2.23     0.00    2
  2     3     2.03    2.44    2.23     0.00    2
  3     4     4.39    4.39    4.39     0.00    1
        3     4.39    4.39    4.39     0.00    1
        2     3.81    4.39    4.19     0.33    3
  4     3     2.03    2.44    2.23     0.00    2
  4     3     2.03    2.44    2.23     0.00    2
  5     4     1.37    1.37    1.37     0.00    2
  6     5     0.57    0.57    0.57     0.00    1
        4     0.46    0.57    0.51     0.00    2
  6     5     0.84    0.84    0.84     0.00    1
        4     0.53    0.84    0.68     0.00    2

Compound name: BIHEX4

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     4     1.25    1.25    1.25     0.00    2
  2     3     1.67    2.13    1.90     0.00    2
  2     3     1.67    2.13    1.90     0.00    2
  3     4     3.97    3.97    3.97     0.00    1
        3     3.97    3.97    3.97     0.00    1
        2     3.97    4.34    4.20     0.20    3
  4     3     1.67    2.13    1.90     0.00    2
  4     3     1.67    2.13    1.90     0.00    2
  5     4     1.25    1.25    1.25     0.00    2
  6     5     0.33    0.33    0.33     0.00    1
        4     0.33    0.38    0.35     0.00    2
  6     5     0.01    0.01    0.01     0.00    1
        4     0.01    0.10    0.05     0.00    2
  7     0  -  0.06    4.39    1.62     0.91   99

Compound name: BIHEX5

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     4     1.32    1.32    1.32     0.00    2
  2     3     2.00    2.32    2.16     0.00    2
  2     3     2.00    2.32    2.16     0.00    2
  3     4     3.81    3.81    3.81     0.00    1
        3     3.81    3.81    3.81     0.00    1
        2     3.81    4.39    4.19     0.33    3
  4     3     2.00    2.32    2.16     0.00    2
  4     3     2.00    2.32    2.16     0.00    2
  5     4     1.32    1.32    1.32     0.00    2
  6     5     0.38    0.38    0.38     0.00    1
        4     0.33    0.38    0.35     0.00    2
  6     5     0.10    0.10    0.10     0.00    1
        4     0.01    0.10    0.05     0.00    2

Compound name: BIHEX6

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     4     1.26    1.26    1.26     0.00    2
  2     3     1.73    1.96    1.84     0.00    2
  2     3     1.73    1.96    1.84     0.00    2
  4     3     1.73    1.96    1.84     0.00    2
  4     3     1.73    1.96    1.84     0.00    2
  5     4     1.26    1.26    1.26     0.00    2
  6     5     0.48    0.48    0.48     0.00    1
        4     0.43    0.51    0.47     0.03    4
  6     5     0.73    0.73    0.73     0.00    1
        4     0.73    1.02    0.82     0.13    4
  7     0  -  0.06    4.39    1.62     0.91   99
  8     5     1.30    1.30    1.30     0.00    1
        4     1.30    1.30    1.30     0.00    1
        3     1.30    1.30    1.30     0.00    1
        2     1.17    1.30    1.22     0.06    3

Compound name: BIHEX7

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     5     1.26    1.26    1.26     0.00    2
  2     4     1.69    1.92    1.80     0.00    2
  2     4     1.69    1.92    1.80     0.00    2
  4     4     1.69    1.92    1.80     0.00    2
  4     4     1.69    1.92    1.80     0.00    2
  5     5     1.26    1.26    1.26     0.00    2
  6     5     0.46    0.46    0.46     0.00    1
        4     0.43    0.51    0.47     0.03    4
  6     5     0.76    0.76    0.76     0.00    1
        4     0.73    1.02    0.82     0.13    4
  7     0  -  0.06    4.39    1.62     0.91   99
  8     3     1.51    1.51    1.51     0.00    1
        2     1.51    1.51    1.51     0.00    1
        1  -  0.06    2.58    1.52     0.75   67
  8     3     1.51    1.51    1.51     0.00    1
        2     1.51    1.51    1.51     0.00    1
        1  -  0.06    2.58    1.52     0.75   67
  9     5     0.90    0.90    0.90     0.00    1
        4     0.90    0.90    0.90     0.00    1
        3     0.90    0.90    0.90     0.00    1
        2     0.90    0.90    0.90     0.00    1
        1     0.86    1.30    1.08     0.19    5

Compound name: BIHEX8

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     5     1.27    1.27    1.27     0.00    2
  2     4     1.69    1.92    1.80     0.00    2
  2     4     1.69    1.92    1.80     0.00    2
  4     4     1.69    1.92    1.80     0.00    2
  4     4     1.69    1.92    1.80     0.00    2
  5     5     1.27    1.27    1.27     0.00    2
  6     5     0.43    0.43    0.43     0.00    1
        4     0.43    0.51    0.47     0.03    4
  6     5     0.77    0.77    0.77     0.00    1
        4     0.73    1.02    0.82     0.13    4
  7     0  -  0.06    4.39    1.62     0.91   99
  8     5     1.54    1.54    1.54     0.00    1
        4     1.54    1.54    1.54     0.00    1
        3     1.54    1.54    1.54     0.00    1
        2     1.54    1.54    1.54     0.00    1
        1     0.92    4.39    1.95     1.23   27
  9     5     0.86    0.86    0.86     0.00    1
        4     0.86    0.86    0.86     0.00    1
        3     0.86    0.86    0.86     0.00    1
        2     0.86    0.86    0.86     0.00    1
        1     0.86    1.30    1.08     0.19    5
 10     5     0.86    0.86    0.86     0.00    1
        4     0.86    0.86    0.86     0.00    1
        3     0.86    0.86    0.86     0.00    1
        2     0.86    0.86    0.86     0.00    1
        1     0.86    1.30    1.08     0.19    5

Compound name: BIHEX9

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     5     1.43    1.43    1.43     0.00    2
  2     5     2.05    2.39    2.22     0.00    2
  2     5     2.05    2.39    2.22     0.00    2
  4     5     2.05    2.39    2.22     0.00    2
  4     5     2.05    2.39    2.22     0.00    2
  5     5     1.43    1.43    1.43     0.00    2
  6     5     0.51    0.51    0.51     0.00    1
        4     0.43    0.51    0.47     0.03    4
  6     5     1.02    1.02    1.02     0.00    1
        4     0.73    1.02    0.82     0.13    4
  7     0  -  0.06    4.39    1.62     0.91   99
  9     0  -  0.06    4.39    1.62     0.91   99
 10     0  -  0.06    4.39    1.62     0.91   99
 11     0  -  0.06    4.39    1.62     0.91   99
 12     0  -  0.06    4.39    1.62     0.91   99
 13     0  -  0.06    4.39    1.62     0.91   99

Compound name: BIHEX10

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  2     3     1.66    1.66    1.66     0.00    1
        2     1.66    2.39    1.92     0.22   20
  2     3     1.87    1.87    1.87     0.00    1
        2     1.66    2.39    1.92     0.22   20
  3     4     4.30    4.30    4.30     0.00    1
        3     4.30    4.30    4.30     0.00    1
        2     3.97    4.34    4.20     0.20    3
  4     4     1.74    1.74    1.74     0.00    1
        3     1.74    1.74    1.74     0.00    1
        2     1.67    2.47    2.05     0.25   20
  4     4     2.10    2.10    2.10     0.00    1
        3     2.10    2.10    2.10     0.00    1
        2     1.67    2.47    2.05     0.25   20
  5     4     0.92    0.92    0.92     0.00    1
        3     0.92    1.06    0.99     0.00    2
  6     5     0.32    0.32    0.32     0.00    1
        4     0.32    0.46    0.39     0.00    2
  6     5     0.78    0.78    0.78     0.00    1
        4     0.78    1.06    0.92     0.00    2
  7     0  -  0.06    4.39    1.62     0.91   99
  8     5     1.17    1.17    1.17     0.00    1
        4     1.17    1.19    1.18     0.00    2

Compound name: BIHEX11

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  2     3     2.00    2.00    2.00     0.00    1
        2     1.66    2.39    1.92     0.22   20
  2     3     2.24    2.24    2.24     0.00    1
        2     1.66    2.39    1.92     0.22   20
  3     4     4.39    4.39    4.39     0.00    1
        3     4.39    4.39    4.39     0.00    1
        2     3.81    4.39    4.19     0.33    3
  4     4     2.14    2.14    2.14     0.00    1
        3     2.14    2.14    2.14     0.00    1
        2     1.67    2.47    2.05     0.25   20
  4     4     2.47    2.47    2.47     0.00    1
        3     2.47    2.47    2.47     0.00    1
        2     1.67    2.47    2.05     0.25   20
  5     4     1.06    1.06    1.06     0.00    1
        3     0.92    1.06    0.99     0.00    2
  6     5     0.46    0.46    0.46     0.00    1
        4     0.32    0.46    0.39     0.00    2
  6     5     1.06    1.06    1.06     0.00    1
        4     0.78    1.06    0.92     0.00    2
  8     5     1.19    1.19    1.19     0.00    1
        4     1.17    1.19    1.18     0.00    2
Minimum number of database prototypes for predictions: 1
Should the comparison of spectra be written to a file? N
Resonance value: 1.25
Resonance value: 2.13
Resonance value: 1.67
Resonance value: 3.97
Resonance value: 2.13
Resonance value: 1.67
Resonance value: 1.25
Resonance value: 0.01
Resonance value: 0.33
Resonance value: 
Correlating:
...........
NUMCPDS:= 11
The following compounds are unrankable:
 BIHEX1


      KEY
LABEL   ACTUAL NAME

*1      BIHEX2
*2      BIHEX3
*3      BIHEX4
*4      BIHEX5
*5      BIHEX6
*6      BIHEX7
*7      BIHEX8
*8      BIHEX9
*9      BIHEX10
*10     BIHEX11



         COMPARISON OF OBSERVED AND PREDICTED SPECTRA, RES(node,shell) 

LINE    OBS        *1           *2           *3           *4           *5      
   1     3.97   4.34( 3,4)   4.39( 3,4)   3.97( 3,4)   3.81( 3,4)   1.84( 4,3)
   2     2.13   1.89( 4,3)   2.23( 4,3)   1.90( 4,3)   2.16( 4,3)   1.84( 4,3)
   3     2.13   1.89( 4,3)   2.23( 4,3)   1.90( 4,3)   2.16( 4,3)   1.84( 2,3)
   4     1.67   1.89( 2,3)   2.23( 2,3)   1.90( 2,3)   2.16( 2,3)   1.84( 2,3)
   5     1.67   1.89( 2,3)   2.23( 2,3)   1.90( 2,3)   2.16( 2,3)   1.30( 8,5)
   6     1.25   1.26( 5,4)   1.37( 5,4)   1.62( 7,0)   1.32( 5,4)   1.26( 5,4)
   7     1.25   1.26( 1,4)   1.37( 1,4)   1.25( 5,4)   1.32( 1,4)   1.26( 1,4)
   8     0.33   0.53( 6,5)   0.83( 6,5)   0.33( 6,5)   0.38( 6,5)   0.73( 6,5)
   9     0.01   1.62( 7,0)   0.57( 6,5)   0.01( 6,5)   0.10( 6,5)   1.62( 7,0)
  10            0.46( 6,5)                1.25( 1,4)                0.48( 6,5)


LINE    OBS        *6           *7           *8           *9           *10     
   1     3.97   1.80( 4,4)   1.80( 4,4)   1.62(13,0)   4.30( 3,4)   4.39( 3,4)
   2     2.13   1.80( 4,4)   1.80( 4,4)   2.22( 4,5)   2.10( 4,4)   2.47( 4,4)
   3     2.13   1.80( 2,4)   1.80( 2,4)   2.22( 4,5)   1.87( 2,3)   2.24( 2,3)
   4     1.67   1.80( 2,4)   1.80( 2,4)   1.62(12,0)   1.74( 4,4)   2.14( 4,4)
   5     1.67   1.26( 5,5)   1.27( 5,5)   1.62(11,0)   1.66( 2,3)   2.00( 2,3)
   6     1.25   1.26( 1,5)   1.27( 1,5)   1.62(10,0)   1.17( 8,5)   1.19( 8,5)
   7     1.25   0.90( 9,5)   0.86(10,5)   1.62( 9,0)   0.92( 5,4)   1.06( 6,5)
   8     0.33   0.76( 6,5)   0.43( 6,5)   0.51( 6,5)   0.32( 6,5)   1.06( 5,4)
   9     0.01   1.62( 7,0)   1.62( 7,0)   1.62( 7,0)   1.62( 7,0)   0.46( 6,5)
  10            0.46( 6,5)   0.77( 6,5)   1.43( 1,5)   0.78( 6,5)             
  11            1.51( 8,3)   1.54( 8,5)   2.22( 2,5)                          
  12            1.51( 8,3)   0.86( 9,5)   2.22( 2,5)                          
  13                                      1.43( 5,5)                          
  14                                      1.02( 6,5)                          




        RESULTS OF SCORING FUNCTIONS

COMP    SHELL   SUMDEL   SUMSQ    SBEL     SDIS    SANDM
*1      3.22      3.12    2.98  111.39     0.17     0.34
*2      3.77      3.05    1.42   81.29     0.70     0.41
*3      3.33      1.29    0.34  249.00     0.07     0.39
*4      3.77      1.48    0.52  161.82     0.20     0.42
*5      3.33      5.28    7.62  101.14     1.96     0.39
*6      4.00      5.77    8.00  136.83     2.76     0.59
*7      4.00      5.47    7.85  148.49     2.66     0.60
*8      1.66      5.16    8.43   86.19     0.03     0.41
*9      3.55      2.72    2.88  185.57     0.13     0.45
*10     4.11      3.10    1.40  111.22     0.71     0.52

        RANK ORDERING OF SCORING FUNCTIONS
*1          6 =            6        6       4       10
*2          6 =            4       10       6        6
*3          1 =            1        1       2        8
*4          3 =            2        3       5        5
*5         10 =            7        8       8        9
*6          6 =            9        5      10        2
*7          5 =            8        4       9        1
*8          9 =           10        9       1        7
*9          2 =            5        2       3        4
*10         4 =            3        7       7        3

#EX N N
PLEASE TYPE YOUR NAME:H
#RE DIAPRO.STRR
INCORRECT FORMAT FOR FILE NAME - TYPE ? FOR HELP
ERASING ...DIAPRO.STRR
INPUT FILE:DIAPRO.STR
DIAPRO.STR RESTORED
#EM NMRA
Items for NMR analysis: BIHEX4
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HNMRP

Select format(s) of output
>DIA CORR DON
Name of a Proton Library file that you have created: DIAPRO.BAS

Compound name: BIHEX4

NODE: 1  CODE: 0/3/223)2+1/32)5+2/M+2$
SHELL       RESMIN       RESMAX       RESAVG       STANDEV       #RESONANCES
  0        -  0.06         4.39         1.62        0.91             99
  1           0.92         4.39         1.95        1.23             27
  2           1.25         1.54         1.32        0.09             18
  3           1.25         1.32         1.28        0.04              4
  4           1.25         1.25         1.25        0.00              2

NODE: 2  CODE: 0/2/33/23)42)5M+5$
SHELL       RESMIN       RESMAX       RESAVG       STANDEV       #RESONANCES
  0        -  0.06         4.39         1.62        0.91             99
  1        -  0.06         2.58         1.52        0.75             67
  2           1.67         2.47         2.05        0.25             20
  3           1.67         2.13         1.90        0.00              2

NODE: 2  CODE: 0/2/33/23)42)5M+4$
SHELL       RESMIN       RESMAX       RESAVG       STANDEV       #RESONANCES
  0        -  0.06         4.39         1.62        0.91             99
  1        -  0.06         2.58         1.52        0.75             67
  2           1.67         2.47         2.05        0.25             20
  3           1.67         2.13         1.90        0.00              2

NODE: 3  CODE: 0/3/22M/33)5+3/2)6+3$
SHELL       RESMIN       RESMAX       RESAVG       STANDEV       #RESONANCES
  0        -  0.06         4.39         1.62        0.91             99
  1           0.92         4.39         1.95        1.23             27
  2           3.97         4.34         4.20        0.20              3
  3           3.97         3.97         3.97        0.00              1
  4           3.97         3.97         3.97        0.00              1

NODE: 4  CODE: 0/2/33/23)42)5M+4$
SHELL       RESMIN       RESMAX       RESAVG       STANDEV       #RESONANCES
  0        -  0.06         4.39         1.62        0.91             99
  1        -  0.06         2.58         1.52        0.75             67
  2           1.67         2.47         2.05        0.25             20
  3           1.67         2.13         1.90        0.00              2

NODE: 4  CODE: 0/2/33/23)42)5M+5$
SHELL       RESMIN       RESMAX       RESAVG       STANDEV       #RESONANCES
  0        -  0.06         4.39         1.62        0.91             99
  1        -  0.06         2.58         1.52        0.75             67
  2           1.67         2.47         2.05        0.25             20
  3           1.67         2.13         1.90        0.00              2

NODE: 5  CODE: 0/3/223)2+1/32)5+2/M+2$
SHELL       RESMIN       RESMAX       RESAVG       STANDEV       #RESONANCES
  0        -  0.06         4.39         1.62        0.91             99
  1           0.92         4.39         1.95        1.23             27
  2           1.25         1.54         1.32        0.09             18
  3           1.25         1.32         1.28        0.04              4
  4           1.25         1.25         1.25        0.00              2

NODE: 6  CODE: 0/2/33)2+3/22+2/3)5+3/M+2$
SHELL       RESMIN       RESMAX       RESAVG       STANDEV       #RESONANCES
  0        -  0.06         4.39         1.62        0.91             99
  1        -  0.06         2.58         1.52        0.75             67
  2           0.33         1.02         0.65        0.23              9
  3           0.33         1.02         0.65        0.23              9
  4           0.33         0.38         0.35        0.00              2
  5           0.33         0.33         0.33        0.00              1

NODE: 6  CODE: 0/2/33)2+2/22+3/3)5+2/M+3$
SHELL       RESMIN       RESMAX       RESAVG       STANDEV       #RESONANCES
  0        -  0.06         4.39         1.62        0.91             99
  1        -  0.06         2.58         1.52        0.75             67
  2        -  0.06         0.84         0.36        0.29              9
  3        -  0.06         0.84         0.36        0.29              9
  4           0.01         0.10         0.05        0.00              2
  5           0.01         0.01         0.01        0.00              1

NODE: 7  CODE: 0/M/3/22/33)5+3/2)6+3$
SHELL       RESMIN       RESMAX       RESAVG       STANDEV       #RESONANCES
  0        -  0.06         4.39         1.62        0.91             99
Minimum number of database prototypes for predictions: 1
Should the comparison of spectra be written to a file? N
Resonance value: 4
Resonance value: 9
Resonance value: 
Correlating:
.
NUMCPDS:= 1


      KEY
LABEL   ACTUAL NAME

*1      BIHEX4



         COMPARISON OF OBSERVED AND PREDICTED SPECTRA, RES(node,shell) 

LINE    OBS        *1      
   1     9.00   3.97( 3,4)
   2     4.00   1.90( 4,3)
   3            1.25( 1,4)
   4            1.90( 2,3)
   5            1.90( 2,3)
   6            1.90( 4,3)
   7            1.25( 5,4)
   8            0.33( 6,5)
   9            0.01( 6,5)
  10            1.62( 7,0)




        RESULTS OF SCORING FUNCTIONS

COMP    SHELL   SUMDEL   SUMSQ     SBEL    SDIS    SANDM
*1      3.50      7.13   29.71     2.05   14.30     0.05

        RANK ORDERING OF SCORING FUNCTIONS
*1          1 =            1        1       1        1

#EX N N
PLEASE TYPE YOUR NAME:roussel/19686-61-a/08/01/82
#rest subtot.23m
I CAN'T SEEM TO FIND THAT FILE
INPUT FILE:
#ex
DO YOU WANT TO SAVE YOUR SESSION ON FILE?:n
DO YOU WANT TO SAVE THE RECORDING OF YOUR SESSION ON YOUR OWN FILE?:n
PLEASE TYPE YOUR NAME:roussel/19686-61-a/08/01/82
#search mylib subcon.23m
SUBSTRUCTURE TO BE RETRIEVED:sans cumulene
CUMULENE AND SANS DEFINED
#de s chsp2;ch 1;hr 1 1 1;hybr sp2;do
(NEW SUBSTRUCTURE)
I WAS EXPECTING A NUMBER
ERASING ...SP2; DO
ATOM:1 sp2;do
CHSP2 DEFINED
#de s csp2nh;ch 2;atn 2 n;hr 2 1 1;hybr 1 sp2;do
(NEW SUBSTRUCTURE)
CSP2NH DEFINED
#
#de molform c 15 h 21 n 2 s 1 f 3
MOLECULAR FORMULA DEFINED
#de s ccf3;ch 3;br 2 1 2 1;atn 3 f 4 f 5 f;hr 1 0 0;hybr 1 sp2;dr atn
(NEW SUBSTRUCTURE)
SUBSTRUCTURE CCF3:(HYBRIDIZATION AND HRANGES NOT INDICATED)
F   C
 \ /
  C
 / \
F   F

>do
CCF3 DEFINED
#cons sans ex 1
.
1 CASE WAS OBTAINED
#cons ccf3 ex 1
#.
1 CASE WAS OBTAINED
#de s nh;ch 1;atn n;hr 1 1 1;do
(NEW SUBSTRUCTURE)
I WAS EXPECTING A NUMBER
ERASING ...N; HR 1 1 1; DO
ATOM:1 n;hr 1 1 1;do
NH DEFINED
#cons nh ex 1
#..
2 CASES WERE OBTAINED
#cons chsp2 ex 1
#..#..
4 CASES WERE OBTAINED
#sa cons.08a
SAVED ON CONS.08A
#gen
#.


.#..#.#.
6 STRUCTURES WERE GENERATED
TRANSFERRING CONTROL TO STRCHK...
#dr atn (1 6)

#1:

  C
 / \
C   C             F
|   |             |
C C C             C-F
 \|/ \           /|
  C   C       S-C F
  |   |      /  =
  C   C-N---C   =
   \ /       =  =
    C         C-N

#2:

  C
 / \
C   C
|   |
C C C
 \|/ \
  C   C
  |   |
  C   C-N---C   S F
   \ /      =\  = |
    C       = N-C-C-F
            =/    |
            C     F

#3:

  C
 / \
C   C
|   |
C C C
 \|/ \
  C   C
  |   |
  C   C-N-C===C-S
   \ /        | |
    C         N=C F
                 \|
                  C-F
                  |
                  F

#4:

                      C-C
                     /   \
  F S             C-C     C
  | =            /   \   /
F-C-C-N=C=C-N---C   C-C-C
  |              \   /
  F               C-C

#5:

                      C-C
                     /   \
  F S             C-C     C
  | =            /   \   /
F-C-C-N-C=C=N---C   C-C-C
  |              \   /
  F               C-C

#6:

  C
 / \
C   C
|   |
C C C
 \|/ \
  C   C
  |   |
  C   C---N     S F
   \ /    |\    = |
    C     | C-N-C-C-F
          |=      |
          C       F

#ex
DO YOU WANT TO SAVE YOUR SESSION ON FILE?:n
DO YOU WANT TO SAVE THE RECORDING OF YOUR SESSION ON YOUR OWN FILE?:n
PLEASE TYPE YOUR NAME:roussel/19189-190-a/08/01/82
#de s diene;ch 17;j 1 10 5 10;do
(NEW SUBSTRUCTURE)
DIENE DEFINED
#forget s diene
FORGETTING S DIENE 
SHALL I REALLY FORGET?:y
#de s diene;ch 10;br 9 7;br 13 1 10 1 17 2 20 23 1 11 1;
(NEW SUBSTRUCTURE)
>j 1 10 5 10 8 14 13 17;bo 16 17 220 22 211 25 2;atn 24 o 25 o;dr atn
NOT ENOUGH ROOM FOR THAT
ERASING ...22 211 25 2; ATN 24 O 25 O; DR ATN
>bo 16 17 2 20 22 2 11 25 2;atn 24 o 25 o
>dr n
SUBSTRUCTURE DIENE:
CAN'T DRAW - MORE THAN 50 ATOMS AND ATOM-LIKE SYMBOLS
>sh

SUBSTRUCTURE DIENE:

ATOM# TYPE NEIGHBORS
  1     C   10 45  2
  2     C    3  1
  3     C    4  2
  4     C    5  3
  5     C   10  6  4
  6     C    7  5
  7     C    8  6
  8     C   14  9  7
  9     C   11 10  8
 10     C    5  1 19  9
 11     C   25 25  9 12
 12     C   13 11
 13     C   17 18 14 12
 14     C    8 15 13
 15     C   16 14
 16     C   17 17 15
 17     C   16 16 13 20
 18     C   13
 19     C   10
 20     C   22 22 17 21
 21     C   20
 22     C   20 20 23
 23     C   24 22
 24     O   25 23
 25     O   11 11 26 24
 26     C   27 25
 27     C   28 26
 28     C   29 27
 29     C   30 28
 30     C   31 29
 31     C   32 30
 32     C   33 31
 33     C   34 32
 34     C   35 33
 35     C   36 34
 36     C   37 35
 37     C   38 36
 38     C   39 37
 39     C   40 38
 40     C   41 39
 41     C   42 40
 42     C   43 41
 43     C   44 42
 44     C   43
 45     C    1 46
 46     C   47 45
 47     C   48 46
 48     C   49 47
 49     C   50 48
 50     C   51 49
 51     C   52 50
 52     C   53 51
 53     C   54 52
 54     C   55 53
 55     C   54

>do
DIENE DEFINED
#
#
#
#
#forget diene
FORGETTING DIENE 
SHALL I REALLY FORGET?:y
#de s dien;ch 10;j 1 10 5 10;br 9 7;j8 14 13 17;br 10 1 13 1 17 2;dr n
(NEW SUBSTRUCTURE)
J8 IS NOT AN EXPECTED KEYWORD HERE
ERASING ...J8 14 13 17; BR 10 1 13 1 17 2; DR N
>j 8 14 13 17;br 10 1 13 1;dr n
SUBSTRUCTURE DIEN:
       6--7    15-16
      /    \   /  |
  4--5 18   8-14  17
 /    \|   /   \ /
3     10--9    13
 \    /    \   / \
  2--1     11-12  19

>br 17 2 20 2 3 1 11 1;bo 16 17 2 20 22 2 11 25 2;atn 24 o 25 ;dr atn
SUBSTRUCTURE DIEN:
  C    C-C     C-C
   \   =  \   /   \
    C--C   C-C     C-C
   =    \ /   \   /   \
  C      C     C-C     C-O
 /      / \   /  |\   /
C      C   C-C   C C-C
             =
             C

>atn 25 o
>do
DIEN DEFINED
#sa diene.08a
SAVED ON DIENE.08A
#ex
DO YOU WANT TO SAVE YOUR SESSION ON FILE?:n
DO YOU WANT TO SAVE THE RECORDING OF YOUR SESSION ON YOUR OWN FILE?:n
PLEASE TYPE YOUR NAME:roussel/19189-190-a/08/01/82///////2
#rest diene.08a
DIENE.08A RESTORED
#fix s dien
(OLD SUBSTRUCTURE)
>?
CHAIN  RING   BRANCH LINK   JOIN   BORD SDRAW HYBRIDIZATION
ATNAME HRANGE FREEV  TAG    LNODE  ARTYPE  UNJOIN CLEAVE COLOR
ERASE  SHOW   DRAW   GET    CONFIG PROJECT DISPLAY DONE   HALT
>conf
TYPE OF CONFIGURATION: ?
ATOM DOUBLEBOND
TYPE OF CONFIGURATION: atom 3
CONFIGURATION: ?
ZERO ONE EITHER UNSPECIFIED
CONFIGURATION: 
>proj
TYPE OF CONFIGURATION: atom
ATOM: 3

     24
     :
     :
 2>>>3<<<4
     :
     :
     H

CONFIGURATION ONE

     24
     :
     :
 4>>>3<<<2
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>zero
ZERO IS NOT AN EXPECTED KEYWORD HERE
>0
I WAS EXPECTING A WORD
>?
CHAIN  RING   BRANCH LINK   JOIN   BORD SDRAW HYBRIDIZATION
ATNAME HRANGE FREEV  TAG    LNODE  ARTYPE  UNJOIN CLEAVE COLOR
ERASE  SHOW   DRAW   GET    CONFIG PROJECT DISPLAY DONE   HALT
>proj atom 3

     24
     :
     :
 2>>>3<<<4
     :
     :
     H

CONFIGURATION ONE

     24
     :
     :
 4>>>3<<<2
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>conf atom 3 zero
>proj at 10

     18
     :
     :
 1>>>10<<<5
     :
     :
     9

CONFIGURATION ONE

     18
     :
     :
 5>>>10<<<1
     :
     :
     9

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>conf at 10 zero
>proj at 5

     10
     :
     :
 4>>>5<<<6
     :
     :
     H

CONFIGURATION ONE

     10
     :
     :
 6>>>5<<<4
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>conf at 5 zero
>proj at 8

     14
     :
     :
 7>>>8<<<9
     :
     :
     H

CONFIGURATION ONE

     14
     :
     :
 9>>>8<<<7
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>conf at 8 one
>proj at 9

     11
     :
     :
 8>>>9<<<10
     :
     :
     H

CONFIGURATION ONE

     11
     :
     :
10>>>9<<<8
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>conf at 9 zero
>proj at 13

     19
     :
     :
14>>>13<<<17
     :
     :
     12

CONFIGURATION ONE

     19
     :
     :
17>>>13<<<14
     :
     :
     12

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>conf at 13 one
>proj at 14

     8
     :
     :
13>>>14<<<15
     :
     :
     H

CONFIGURATION ONE

     8
     :
     :
15>>>14<<<13
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>conf at 14 zero
>proj at 17

     16
     :
     :
16>>>17<<<20
     :
     :
     13

CONFIGURATION ONE

     16
     :
     :
20>>>17<<<16
     :
     :
     13

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>projdoublebond 16 17
PROJDOUBLEBOND IS NOT AN EXPECTED KEYWORD HERE
ERASING ...PROJDOUBLEBOND 16 17
>proj doublebond 16 17
15       20
  \     /
   16=17
  /     \
        13
CIS-15,20
15       13
  \     /
   16=17
  /     \
        20
TRANS-15,20
CONFIGURATION CURRENTLY UNDEFINED
>conf d 16 17 15 20 trans
>sh

SUBSTRUCTURE DIEN:

ATOM# TYPE NEIGHBORS    CONFIG
  1     C   10  2
  2     C    3  1
  3     C   24  4  2    '0'    
  4     C    5  3
  5     C   10  6  4    '0'    
  6     C    7  5
  7     C    8  6
  8     C   14  9  7    '1'    
  9     C   11 10  8    '0'    
 10     C   18  5  1  9 '0'    
 11     C   25 25  9 12
 12     C   13 11
 13     C   19 17 14 12 '1'    
 14     C    8 15 13    '0'    
 15     C   16 14
 16     C   17 17 15    '0'    
 17     C   16 16 20 13 '0'    
 18     C   10
 19     C   13
 20     C   22 22 17 21
 21     C   20
 22     C   20 20 23
 23     C   22
 24     O    3
 25     O   11 11

>sdraw
RINGSIZE: 10
IDENTIFYING ATOM: 
DO YOU WANT A CROSSRING BOND? (YES OR NO) y
FIRST END: 10 5 pretty
TYPE OF DRAWING: pretty
TYPE OF DRAWING: 

                  
                  
       6  H  4 24 
     /  \ !/  \ !
    7     5     3
    !     !     ! 
    !     !     ! 
    8    10     2
    :\  / :\  /  
   14  9 18  1    
       !          
      11          

CONFIGURATIONS DEFINED: 
3->0; 5->0; 8->1; 9->0; 10->0; 13->1; 14->0; 16->0; 17->0; 
>sdraw
RINGSIZE: 17
IDENTIFYING ATOM: 
DO YOU WANT A CROSSRING BOND? (YES OR NO) y
FIRST END: 8 9
TYPE OF DRAWING: pretty
TYPE OF DRAWING: 

                           
                           
      15  H  H  7--6  H    
     /  \ :  !/     \ !   
   16    14--8        5--4
    =    /    \      /    \
    =   /      \    /      \  
   17-13        9-10        3
       !\     / :  :\     / !
      19 12-11  H 18  1--2 24 
             !                
            25                

CONFIGURATIONS DEFINED: 
3->0; 5->0; 8->1; 9->0; 10->0; 13->1; 14->0; 16->0; 17->0; 
>conf at 10 one
>sdraw
RINGSIZE: 17
IDENTIFYING ATOM: 
DO YOU WANT A CROSSRING BOND? (YES OR NO) y
FIRST END: 8 9
TYPE OF DRAWING: pretty
TYPE OF DRAWING: 

                           
                           
      15  H  H  7--6  H    
     /  \ :  !/     \ !   
   16    14--8        5--4
    =    /    \      /    \
    =   /      \    /      \  
   17-13        9-10        3
       !\     / :  !\     / !
      19 12-11  H 18  1--2 24 
             !                
            25                

CONFIGURATIONS DEFINED: 
3->0; 5->0; 8->1; 9->0; 10->1; 13->1; 14->0; 16->0; 17->0; 
>done
DIEN REDEFINED
#sa diene.08a
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:y
SAVED ON DIENE.08A
#<dendral>strchk
<DENDRAL>STRCHK IS NOT AN EXPECTED KEYWORD HERE
#ex
DO YOU WANT TO SAVE YOUR SESSION ON FILE?:n
DO YOU WANT TO SAVE THE RECORDING OF YOUR SESSION ON YOUR OWN FILE?:n
PLEASE TYPE YOUR NAME:roussel
#rest dien.08a
I CAN'T SEEM TO FIND THAT FILE
INPUT FILE:diene.08a
DIENE.08A RESTORED
#sh st
YOU CURRENTLY HAVE NO STRUCTURES

CURRENT DEFINITIONS:
ATOMS(VALENCES IN PARENTHESES): H(1) C(4) N(3) O(2) F(1) BR(1) CL(1)
                                I(1)
SUBSTRUCTURES: DIEN

AROMATIC TEMPLATES:NONE

MOLECULAR FORMULA IS CURRENTLY NOT DEFINED
#ex
DO YOU WANT TO SAVE YOUR SESSION ON FILE?:n
DO YOU WANT TO SAVE THE RECORDING OF YOUR SESSION ON YOUR OWN FILE?:n
PLEASE TYPE YOUR NAME:H
#RE DIAPRO.STR
DIAPRO.STR RESTORED
#DRAW N BIHEX6,BIHEX7,BIHEX8

SUBSTRUCTURE BIHEX6:(CONFIGURATIONS NOT INDICATED)
NON-C ATOMS: 7->O

    4-5
   /  |\
7-3-8 | 6
   \  |/
    2-1

SUBSTRUCTURE BIHEX7:(CONFIGURATIONS NOT INDICATED)
NON-C ATOMS: 7->O

      4-5
     /  |\
9-8-3-7 | 6
     \  |/
      2-1

SUBSTRUCTURE BIHEX8:(CONFIGURATIONS NOT INDICATED)
NON-C ATOMS: 7->O

   9   4-5
   |  /  |\
10-8-3-7 | 6
      \  |/
       2-1

#FIX SUB BIHEX7
(OLD SUBSTRUCTURE)
>PRO A 3

     8
     :
     :
 4>>>3<<<7
     :
     :
     2

CONFIGURATION ONE

     8
     :
     :
 7>>>3<<<4
     :
     :
     2

CONFIGURATION ZERO
CURRENTLY DEFINED AS ONE
>PRO A 1

     5
     :
     :
 6>>>1<<<2
     :
     :
     H

CONFIGURATION ONE

     5
     :
     :
 2>>>1<<<6
     :
     :
     H

CONFIGURATION ZERO
CURRENTLY DEFINED AS ONE
>PRO A 5

     1
     :
     :
 4>>>5<<<6
     :
     :
     H

CONFIGURATION ONE

     1
     :
     :
 6>>>5<<<4
     :
     :
     H

CONFIGURATION ZERO
CURRENTLY DEFINED AS ONE
>DONE
BIHEX7 REDEFINED
#EX N N
PLEASE TYPE YOUR NAME:H
#EM NMRA
Items for NMR analysis: BIHEX1,BIHEX2,BIHEX3,BIHEX4,BIHEX5,BIHEX6,BIHEX7,
...BIHEX8,BIHEX9,BIHEX10,BIHEX11
BIHEX1 ISN'T DEFINED
ERASING ...BIHEX1 BIHEX2 BIHEX3 BIHEX4 BIHEX5 BIHEX6 BIHEX7 BIHEX8 BIHEX9 BIHEX10 BIHEX11
Items for NMR analysis: 
Is configurational stereochemistry to be utilised? 

No substructures to process.
#RE DIAPRO.STR
DIAPRO.STR RESTORED
#EM NMRA
Items for NMR analysis: BIHEX1,BIHEX2,BIHEX3,BIHEX4,BIHEX5,BIHEX6,BIHEX7,
...BIHEX8,BIHEX9,BIHEX10,BIHEX11
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HNMRP

Select format(s) of output
>SHORT
>CORR
>DONE
Name of a Proton Library file that you have created: DIACAR.BAS

Compound name: BIHEX1

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     4     1.54    1.54    1.54     0.00    2
  2     3     2.12    2.12    2.12     0.00    2
  2     3     2.58    2.58    2.58     0.00    2
  4     3     2.12    2.12    2.12     0.00    2
  4     3     2.58    2.58    2.58     0.00    2
  5     4     1.54    1.54    1.54     0.00    2
  6     5     0.90    0.90    0.90     0.00    1
        4     0.90    0.90    0.90     0.00    1
        3     0.33    0.90    0.50     0.16    9
  6     5  -  0.06 -  0.06 -  0.06     0.00    1
        4  -  0.06 -  0.06 -  0.06     0.00    1
        3  -  0.06    1.02    0.52     0.40    9

Compound name: BIHEX2

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     4     1.26    1.26    1.26     0.00    2
  2     3     1.71    1.71    1.71     0.00    2
  2     3     2.07    2.07    2.07     0.00    2
  3     4     4.34    4.34    4.34     0.00    1
        3     4.34    4.34    4.34     0.00    1
        2     3.97    4.34    4.20     0.20    3
  4     3     1.71    1.71    1.71     0.00    2
  4     3     2.07    2.07    2.07     0.00    2
  5     4     1.26    1.26    1.26     0.00    2
  6     5     0.46    0.46    0.46     0.00    1
        4     0.46    0.57    0.51     0.00    2
  6     5     0.53    0.53    0.53     0.00    1
        4     0.53    0.84    0.68     0.00    2
  7     2     3.65    3.65    3.65     0.00    1
        1     3.65    3.65    3.65     0.00    1
        0  -  0.06    9.10    4.95     1.85  699

Compound name: BIHEX3

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     4     1.37    1.37    1.37     0.00    2
  2     3     2.03    2.03    2.03     0.00    2
  2     3     2.44    2.44    2.44     0.00    2
  3     4     4.39    4.39    4.39     0.00    1
        3     4.39    4.39    4.39     0.00    1
        2     3.81    4.39    4.19     0.33    3
  4     3     2.03    2.03    2.03     0.00    2
  4     3     2.44    2.44    2.44     0.00    2
  5     4     1.37    1.37    1.37     0.00    2
  6     5     0.57    0.57    0.57     0.00    1
        4     0.46    0.57    0.51     0.00    2
  6     5     0.84    0.84    0.84     0.00    1
        4     0.53    0.84    0.68     0.00    2

Compound name: BIHEX4

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     4     1.25    1.25    1.25     0.00    2
  2     3     2.13    2.13    2.13     0.00    2
  2     3     1.67    1.67    1.67     0.00    2
  3     4     3.97    3.97    3.97     0.00    1
        3     3.97    3.97    3.97     0.00    1
        2     3.97    4.34    4.20     0.20    3
  4     3     2.13    2.13    2.13     0.00    2
  4     3     1.67    1.67    1.67     0.00    2
  5     4     1.25    1.25    1.25     0.00    2
  6     5     0.33    0.33    0.33     0.00    1
        4     0.33    0.38    0.35     0.00    2
  6     5     0.01    0.01    0.01     0.00    1
        4     0.01    0.10    0.05     0.00    2
  7     2     3.65    3.65    3.65     0.00    1
        1     3.65    3.65    3.65     0.00    1
        0  -  0.06    9.10    4.95     1.85  699

Compound name: BIHEX5

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     4     1.32    1.32    1.32     0.00    2
  2     3     2.32    2.32    2.32     0.00    2
  2     3     2.00    2.00    2.00     0.00    2
  3     4     3.81    3.81    3.81     0.00    1
        3     3.81    3.81    3.81     0.00    1
        2     3.81    4.39    4.19     0.33    3
  4     3     2.32    2.32    2.32     0.00    2
  4     3     2.00    2.00    2.00     0.00    2
  5     4     1.32    1.32    1.32     0.00    2
  6     5     0.38    0.38    0.38     0.00    1
        4     0.33    0.38    0.35     0.00    2
  6     5     0.10    0.10    0.10     0.00    1
        4     0.01    0.10    0.05     0.00    2

Compound name: BIHEX6

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     4     1.26    1.26    1.26     0.00    2
  2     3     1.73    1.73    1.73     0.00    2
  2     3     1.96    1.96    1.96     0.00    2
  4     3     1.73    1.73    1.73     0.00    2
  4     3     1.96    1.96    1.96     0.00    2
  5     4     1.26    1.26    1.26     0.00    2
  6     5     0.48    0.48    0.48     0.00    1
        4     0.43    0.51    0.47     0.03    4
  6     5     0.73    0.73    0.73     0.00    1
        4     0.73    1.02    0.82     0.13    4
  7     1     3.65    3.65    3.65     0.00    1
        0  -  0.06    9.10    4.95     1.85  699
  8     5     1.30    1.30    1.30     0.00    1
        4     1.30    1.30    1.30     0.00    1
        3     1.30    1.30    1.30     0.00    1
        2     0.90    1.30    1.14     0.16    4

Compound name: BIHEX7

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     5     1.26    1.26    1.26     0.00    2
  2     4     1.69    1.69    1.69     0.00    2
  2     4     1.92    1.92    1.92     0.00    2
  4     4     1.69    1.69    1.69     0.00    2
  4     4     1.92    1.92    1.92     0.00    2
  5     5     1.26    1.26    1.26     0.00    2
  6     5     0.46    0.46    0.46     0.00    1
        4     0.43    0.51    0.47     0.03    4
  6     5     0.76    0.76    0.76     0.00    1
        4     0.73    1.02    0.82     0.13    4
  7     1     3.65    3.65    3.65     0.00    1
        0  -  0.06    9.10    4.95     1.85  699
  8     3     1.51    1.51    1.51     0.00    1
        2     1.51    1.51    1.51     0.00    1
        1  -  0.06    4.78    2.07     1.35   82
  8     3     1.51    1.51    1.51     0.00    1
        2     1.51    1.51    1.51     0.00    1
        1  -  0.06    4.78    2.07     1.35   82
  9     5     0.90    0.90    0.90     0.00    1
        4     0.90    0.90    0.90     0.00    1
        3     0.90    0.90    0.90     0.00    1
        2     0.90    0.90    0.90     0.00    1
        1     0.86    4.05    2.43     0.96   41

Compound name: BIHEX8

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     5     1.27    1.27    1.27     0.00    2
  2     4     1.69    1.69    1.69     0.00    2
  2     4     1.92    1.92    1.92     0.00    2
  4     4     1.69    1.69    1.69     0.00    2
  4     4     1.92    1.92    1.92     0.00    2
  5     5     1.27    1.27    1.27     0.00    2
  6     5     0.43    0.43    0.43     0.00    1
        4     0.43    0.51    0.47     0.03    4
  6     5     0.77    0.77    0.77     0.00    1
        4     0.73    1.02    0.82     0.13    4
  7     1     3.65    3.65    3.65     0.00    1
        0  -  0.06    9.10    4.95     1.85  699
  8     5     1.54    1.54    1.54     0.00    1
        4     1.54    1.54    1.54     0.00    1
        3     1.54    1.54    1.54     0.00    1
        2     1.54    1.54    1.54     0.00    1
        1     0.92    7.14    5.01     1.05  447
  9     5     0.86    0.86    0.86     0.00    1
        4     0.86    0.86    0.86     0.00    1
        3     0.86    0.86    0.86     0.00    1
        2     0.86    1.63    1.46     0.23    9
 10     5     0.86    0.86    0.86     0.00    1
        4     0.86    0.86    0.86     0.00    1
        3     0.86    0.86    0.86     0.00    1
        2     0.86    1.63    1.46     0.23    9

Compound name: BIHEX9

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     5     1.43    1.43    1.43     0.00    2
  2     5     2.05    2.05    2.05     0.00    2
  2     5     2.39    2.39    2.39     0.00    2
  4     5     2.05    2.05    2.05     0.00    2
  4     5     2.39    2.39    2.39     0.00    2
  5     5     1.43    1.43    1.43     0.00    2
  6     5     0.51    0.51    0.51     0.00    1
        4     0.43    0.51    0.47     0.03    4
  6     5     1.02    1.02    1.02     0.00    1
        4     0.73    1.02    0.82     0.13    4
  7     1     3.65    3.65    3.65     0.00    1
        0  -  0.06    9.10    4.95     1.85  699
  9     3     7.29    7.29    7.29     0.00    1
        2     6.43    8.76    7.56     0.55   43
 10     4     7.18    7.18    7.18     0.00    1
        3     6.93    7.55    7.29     0.15   40
 11     5     7.06    7.06    7.06     0.00    1
        4     6.58    7.65    7.26     0.29   40
 12     4     7.18    7.18    7.18     0.00    1
        3     6.93    7.55    7.29     0.15   40
 13     3     7.29    7.29    7.29     0.00    1
        2     6.43    8.76    7.56     0.55   43

Compound name: BIHEX10

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  2     3     1.66    1.66    1.66     0.00    1
        2     1.66    2.39    1.92     0.22   20
  2     3     1.87    1.87    1.87     0.00    1
        2     1.66    2.39    1.92     0.22   20
  3     4     4.30    4.30    4.30     0.00    1
        3     4.30    4.30    4.30     0.00    1
        2     3.97    4.34    4.20     0.20    3
  4     4     1.74    1.74    1.74     0.00    1
        3     1.74    1.74    1.74     0.00    1
        2     1.67    2.47    2.05     0.25   20
  4     4     2.10    2.10    2.10     0.00    1
        3     2.10    2.10    2.10     0.00    1
        2     1.67    2.47    2.05     0.25   20
  5     4     0.92    0.92    0.92     0.00    1
        3     0.92    1.06    0.99     0.00    2
  6     5     0.32    0.32    0.32     0.00    1
        4     0.32    0.46    0.39     0.00    2
  6     5     0.78    0.78    0.78     0.00    1
        4     0.78    1.06    0.92     0.00    2
  7     2     3.65    3.65    3.65     0.00    1
        1     3.65    3.65    3.65     0.00    1
        0  -  0.06    9.10    4.95     1.85  699
  8     5     1.17    1.17    1.17     0.00    1
        4     1.17    1.19    1.18     0.00    2

Compound name: BIHEX11

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  2     3     2.00    2.00    2.00     0.00    1
        2     1.66    2.39    1.92     0.22   20
  2     3     2.24    2.24    2.24     0.00    1
        2     1.66    2.39    1.92     0.22   20
  3     4     4.39    4.39    4.39     0.00    1
        3     4.39    4.39    4.39     0.00    1
        2     3.81    4.39    4.19     0.33    3
  4     4     2.14    2.14    2.14     0.00    1
        3     2.14    2.14    2.14     0.00    1
        2     1.67    2.47    2.05     0.25   20
  4     4     2.47    2.47    2.47     0.00    1
        3     2.47    2.47    2.47     0.00    1
        2     1.67    2.47    2.05     0.25   20
  5     4     1.06    1.06    1.06     0.00    1
        3     0.92    1.06    0.99     0.00    2
  6     5     0.46    0.46    0.46     0.00    1
        4     0.32    0.46    0.39     0.00    2
  6     5     1.06    1.06    1.06     0.00    1
        4     0.78    1.06    0.92     0.00    2
  8     5     1.19    1.19    1.19     0.00    1
        4     1.17    1.19    1.18     0.00    2
Minimum number of database prototypes for predictions: 1
Should the comparison of spectra be written to a file? N
Resonance value: 2.05
Resonance value: 2.54
Resonance value: 2.2
Resonance value: 1.09
Resonance value: 0.12
Resonance value: 0.75
Resonance value: 
Correlating:
...........
NUMCPDS:= 11


      KEY
LABEL   ACTUAL NAME

*1      BIHEX1
*2      BIHEX2
*3      BIHEX3
*4      BIHEX4
*5      BIHEX5
*6      BIHEX6
*7      BIHEX7
*8      BIHEX8
*9      BIHEX9
*10     BIHEX10
*11     BIHEX11



         COMPARISON OF OBSERVED AND PREDICTED SPECTRA, RES(node,shell) 

LINE    OBS        *1           *2           *3           *4           *5      
   1     2.54   2.58( 4,3)   2.07( 4,3)   2.44( 4,3)   2.13( 4,3)   2.32( 4,3)
   2     2.20   2.12( 4,3)   2.07( 2,3)   2.03( 4,3)   2.13( 2,3)   2.32( 2,3)
   3     2.05   2.12( 2,3)   1.71( 4,3)   2.03( 2,3)   1.67( 4,3)   2.00( 4,3)
   4     1.09   1.54( 5,4)   1.26( 5,4)   1.37( 5,4)   1.25( 5,4)   1.32( 5,4)
   5     0.75   0.90( 6,5)   0.53( 6,5)   0.83( 6,5)   0.33( 6,5)   0.38( 6,5)
   6     0.12-  0.06( 6,5)   0.46( 6,5)   0.57( 6,5)   0.01( 6,5)   0.10( 6,5)
   7            1.54( 1,4)   1.26( 1,4)   1.37( 1,4)   1.25( 1,4)   1.32( 1,4)
   8            2.58( 2,3)   1.71( 2,3)   2.44( 2,3)   1.67( 2,3)   2.00( 2,3)
   9                         4.34( 3,4)   4.39( 3,4)   3.97( 3,4)   3.81( 3,4)
  10                         3.65( 7,2)                3.65( 7,2)             


LINE    OBS        *6           *7           *8           *9           *10     
   1     2.54   3.65( 7,1)   3.65( 7,1)   3.65( 7,1)   2.39( 4,5)   2.10( 4,4)
   2     2.20   1.96( 4,3)   1.92( 4,4)   1.92( 4,4)   2.05( 4,5)   1.87( 2,3)
   3     2.05   1.96( 2,3)   1.92( 2,4)   1.92( 2,4)   2.05( 2,5)   1.74( 4,4)
   4     1.09   1.30( 8,5)   0.90( 9,5)   1.27( 5,5)   1.43( 5,5)   1.17( 8,5)
   5     0.75   0.73( 6,5)   0.76( 6,5)   0.86(10,5)   1.02( 6,5)   0.92( 5,4)
   6     0.12   0.48( 6,5)   0.46( 6,5)   0.43( 6,5)   0.51( 6,5)   0.32( 6,5)
   7            1.26( 1,4)   1.26( 1,5)   1.27( 1,5)   1.43( 1,5)   1.66( 2,3)
   8            1.73( 2,3)   1.69( 2,4)   1.69( 2,4)   2.39( 2,5)   4.30( 3,4)
   9            1.73( 4,3)   1.69( 4,4)   1.69( 4,4)   3.65( 7,1)   0.78( 6,5)
  10            1.26( 5,4)   1.26( 5,5)   0.77( 6,5)   7.29( 9,3)   3.65( 7,2)
  11                         1.51( 8,3)   1.54( 8,5)   7.18(10,4)             
  12                         1.51( 8,3)   0.86( 9,5)   7.06(11,5)             
  13                                                   7.18(12,4)             
  14                                                   7.29(13,3)             


LINE    OBS        *11     
   1     2.54   2.47( 4,4)
   2     2.20   2.24( 2,3)
   3     2.05   2.14( 4,4)
   4     1.09   1.19( 8,5)
   5     0.75   1.06( 6,5)
   6     0.12   0.46( 6,5)
   7            2.00( 2,3)
   8            4.39( 3,4)
   9            1.06( 5,4)




        RESULTS OF SCORING FUNCTIONS

COMP    SHELL   SUMDEL   SUMSQ     SBEL    SDIS    SANDM
*1      3.83      0.97    0.27    79.90    0.14     0.30
*2      3.83      1.67    0.54    60.82    0.24     0.30
*3      3.83      1.11    0.32    79.24    0.18     0.30
*4      3.83      1.55    0.53    72.06    0.24     0.30
*5      3.83      1.01    0.25   107.92    0.13     0.30
*6      3.66      2.03    1.47   106.20    0.28     0.35
*7      4.00      2.06    1.47   127.22    0.29     0.41
*8      4.00      2.13    1.47    87.46    0.29     0.41
*9      5.00      1.29    0.38   165.56    0.24     0.58
*10     4.16      1.54    0.47    88.69    0.23     0.36
*11     4.33      0.94    0.23   106.07    0.14     0.41

        RANK ORDERING OF SCORING FUNCTIONS
*1          4 =            3        8       2        7
*2         11 =            8       11       7       11
*3          7 =            4        9       4       10
*4         10 =            7       10       8        9
*5          3 =            2        3       1        8
*6          8 =            9        4       9        6
*7          6 =            9        2      11        2
*8          9 =            9        7      10        3
*9          1 =            5        1       6        1
*10         5 =            6        6       5        5
*11         1 =            1        5       3        4

#DEF
DEFINITION TYPE:SUB
NAME:BIHEX12
(NEW SUBSTRUCTURE)
>R 6;J 1 5;BR 1 2 7 1 3 1 4 1;BO 3 10 2;ATN 10 O;DR N
SUBSTRUCTURE BIHEX12:
NON-C ATOMS: 10->O
            10
           =
9      2--3
 \    /   |
  7--1-5--4
 /   |/    \
8    6      11

>PRO A 1

     7
     :
     :
 5>>>1<<<6
     :
     :
     2

CONFIGURATION ONE

     7
     :
     :
 6>>>1<<<5
     :
     :
     2

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>PRO A 4

     11
     :
     :
 3>>>4<<<5
     :
     :
     H

CONFIGURATION ONE

     11
     :
     :
 5>>>4<<<3
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>PRO A 5

     1
     :
     :
 4>>>5<<<6
     :
     :
     H

CONFIGURATION ONE

     1
     :
     :
 6>>>5<<<4
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>CONF A 1 ZERO;CONF A 4 ONE;CONF A 5 ONE;CONF A 7 ZER
>DR N
SUBSTRUCTURE BIHEX12:(CONFIGURATIONS NOT INDICATED)
NON-C ATOMS: 10->O
            10
           =
9      2--3
 \    /   |
  7--1-5--4
 /   |/    \
8    6      11

>DR A
SUBSTRUCTURE BIHEX12:(CONFIGURATIONS NOT INDICATED)
            O
           =
C      C--C
 \    /   |
  C--C-C--C
 /   |/    \
C    C      C

>SH

SUBSTRUCTURE BIHEX12:

ATOM# TYPE NEIGHBORS    CONFIG
  1     C    7  5  6  2 '0'    
  2     C    3  1
  3     C   10 10  4  2
  4     C   11  5  3    '1'    
  5     C    1  6  4    '1'    
  6     C    1  5
  7     C    9  1  8    '0'    
  8     C    7
  9     C    7
 10     O    3  3
 11     C    4

>DONE
BIHEX12 DEFINED
#SA DIAPRO.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON DIAPRO.STR
#EM NMRA
Items for NMR analysis: BIHEX1,BIHEX2,BIHEX3,BIHEX4,BIHEX5,BIHEX6,BIHEX7,
...BIHEX8,BIHEX9,BIHEX10,BIHEX11,BIHEX12
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HNMRP

Select format(s) of output
>CORR
>DONE
Name of a Proton Library file that you have created: DIACAR.BAS
BIHEX1 processed.
BIHEX2 processed.
BIHEX3 processed.
BIHEX4 processed.
BIHEX5 processed.
BIHEX6 processed.
BIHEX7 processed.
BIHEX8 processed.
BIHEX9 processed.
BIHEX10 processed.
BIHEX11 processed.
BIHEX12 processed.
Minimum number of database prototypes for predictions: 3
Should the comparison of spectra be written to a file? N
Resonance value: 2.05
Resonance value: 2.54
Resonance value: 2.2
Resonance value: 1.09
Resonance value: 0.12
Resonance value: 0.75
Resonance value: 1.36
Resonance value: 0.95
Resonance value: 1.00
Resonance value: 1.15
Resonance value: 
Correlating:
............
NUMCPDS:= 12
The following compounds are unrankable:
 BIHEX1
 BIHEX3
 BIHEX5
 BIHEX11


      KEY
LABEL   ACTUAL NAME

*1      BIHEX2
*2      BIHEX4
*3      BIHEX6
*4      BIHEX7
*5      BIHEX8
*6      BIHEX9
*7      BIHEX10
*8      BIHEX12



         COMPARISON OF OBSERVED AND PREDICTED SPECTRA, RES(node,shell) 

LINE    OBS        *1           *2           *3           *4           *5      
   1     2.54   4.20( 3,2)   4.20( 3,2)   1.92( 4,2)   2.43( 9,1)   1.92( 4,2)
   2     2.20   2.05( 4,2)   2.05( 4,2)   1.92( 4,2)   2.07( 8,1)   1.92( 4,2)
   3     2.05   2.05( 4,2)   2.05( 4,2)   1.92( 2,2)   2.07( 8,1)   1.92( 2,2)
   4     1.36   2.05( 2,2)   2.05( 2,2)   1.92( 2,2)   1.92( 4,2)   1.92( 2,2)
   5     1.15   2.05( 2,2)   2.05( 2,2)   1.30( 5,3)   1.92( 4,2)   1.46(10,2)
   6     1.09   1.31( 5,3)   1.28( 5,3)   1.30( 1,3)   1.30( 5,3)   1.46( 9,2)
   7     1.00   1.31( 1,3)   1.28( 1,3)   1.14( 8,2)   1.30( 1,3)   1.30( 5,3)
   8     0.95   4.95( 7,0)   4.95( 7,0)   0.82( 6,4)   0.82( 6,4)   1.30( 1,3)
   9     0.75   0.52( 6,3)   0.52( 6,3)   0.47( 6,4)   0.47( 6,4)   0.82( 6,4)
  10     0.12   0.50( 6,3)   0.50( 6,3)   4.95( 7,0)   4.95( 7,0)   0.47( 6,4)
  11                                                   1.92( 2,2)   4.95( 7,0)
  12                                                   1.92( 2,2)   5.01( 8,1)


LINE    OBS        *6           *7           *8      
   1     2.54   7.56(13,2)   4.20( 3,2)   5.01( 7,1)
   2     2.20   1.92( 4,2)   5.01( 5,1)   5.01( 5,1)
   3     2.05   1.92( 4,2)   2.05( 4,2)   5.01( 4,1)
   4     1.36   1.92( 2,2)   2.05( 4,2)   2.07( 2,1)
   5     1.15   1.92( 2,2)   1.92( 2,2)   2.07( 2,1)
   6     1.09   1.30( 5,3)   1.92( 2,2)   1.46(11,2)
   7     1.00   1.30( 1,3)   1.14( 8,2)   1.46( 9,2)
   8     0.95   0.82( 6,4)   0.65( 6,2)   1.46( 8,2)
   9     0.75   0.47( 6,4)   0.65( 6,2)   0.65( 6,2)
  10     0.12   4.95( 7,0)   4.95( 7,0)   0.65( 6,2)
  11            7.56( 9,2)                          
  12            7.29(10,3)                          
  13            7.26(11,4)                          
  14            7.29(12,3)                          




        RESULTS OF SCORING FUNCTIONS

COMP    SHELL   SUMDEL   SUMSQ     SBEL    SDIS    SANDM
*1      2.20      8.52   20.40    33.87    1.14     0.29
*2      2.20      8.48   20.37    34.61    1.13     0.29
*3      2.40      7.33   24.30    52.12    0.27     0.35
*4      2.10      7.34   24.49    43.76    0.32     0.29
*5      2.60      3.34    1.36    53.56    0.39     0.37
*6      2.40     12.51   49.76    47.10    6.64     0.34
*7      1.70     12.12   35.85    18.94    2.14     0.34
*8      1.50     11.84   25.01    13.56    3.23     0.29

        RANK ORDERING OF SCORING FUNCTIONS
*1          5 =            3        6       5        8
*2          4 =            2        5       4        7
*3          2 =            4        2       1        2
*4          3 =            5        4       2        5
*5          1 =            1        1       3        1
*6          6 =            8        3       8        4
*7          6 =            7        7       6        3
*8          8 =            6        8       7        6

#EM NMRA
Items for NMR analysis: BIHEX12
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HNMRP

Select format(s) of output
>SHORT
>DONE
Name of a Proton Library file that you have created: DIACAR.BAS

Compound name: BIHEX12

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  2     1  -  0.06    4.78    2.07     1.35   82
  2     1  -  0.06    4.78    2.07     1.35   82
  4     1     0.92    7.14    5.01     1.05  447
  5     1     0.92    7.14    5.01     1.05  447
  6     2     0.32    1.06    0.65     0.33    4
  6     2     0.32    1.06    0.65     0.33    4
  7     2     1.54    1.54    1.54     0.00    1
        1     0.92    7.14    5.01     1.05  447
  8     3     0.86    0.86    0.86     0.00    1
        2     0.86    1.63    1.46     0.23    9
  9     3     0.86    0.86    0.86     0.00    1
        2     0.86    1.63    1.46     0.23    9
 11     2     0.86    1.63    1.46     0.23    9
#DEF SUB BIHEX13
(NEW SUBSTRUCTURE)
>R 6;J 1 5;BR 1 2 7 1 3 1 4 1;ATN 10 O;PRO A 1

     7
     :
     :
 5>>>1<<<6
     :
     :
     2

CONFIGURATION ONE

     7
     :
     :
 6>>>1<<<5
     :
     :
     2

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>PRO A 3

     10
     :
     :
 2>>>3<<<4
     :
     :
     H

CONFIGURATION ONE

     10
     :
     :
 4>>>3<<<2
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>PRO A 4

     11
     :
     :
 3>>>4<<<5
     :
     :
     H

CONFIGURATION ONE

     11
     :
     :
 5>>>4<<<3
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>PRO A 5

     1
     :
     :
 4>>>5<<<6
     :
     :
     H

CONFIGURATION ONE

     1
     :
     :
 6>>>5<<<4
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>CONF A 1 ZERO;CONF A 3 ONE;CONF A 4 ONE;CONF A 5 ONE;CONF A 7 ZERO
>DR N
SUBSTRUCTURE BIHEX13:(CONFIGURATIONS NOT INDICATED)
NON-C ATOMS: 10->O
            10
           /
9      2--3
 \    /   |
  7--1-5--4
 /   |/    \
8    6      11

>BO 3 10 2
>BO 3 10 1
>SH

SUBSTRUCTURE BIHEX13:

ATOM# TYPE NEIGHBORS    CONFIG
  1     C    7  5  6  2 '0'    
  2     C    3  1
  3     C   10  4  2    '1'    
  4     C   11  5  3    '1'    
  5     C    1  6  4    '1'    
  6     C    1  5
  7     C    9  1  8    '0'    
  8     C    7
  9     C    7
 10     O    3
 11     C    4

>DONE
BIHEX13 DEFINED
#SA DIAPRO.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON DIAPRO.STR
#DEF SUB BIHEX14
(NEW SUBSTRUCTURE)
>R 6;J 1 5;BR 1 2 7 1 3 1 4 1;ATN 10 CL;PRO A 1

     7
     :
     :
 5>>>1<<<6
     :
     :
     2

CONFIGURATION ONE

     7
     :
     :
 6>>>1<<<5
     :
     :
     2

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>PRO A 3

     10
     :
     :
 2>>>3<<<4
     :
     :
     H

CONFIGURATION ONE

     10
     :
     :
 4>>>3<<<2
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>PRO A 4

     11
     :
     :
 3>>>4<<<5
     :
     :
     H

CONFIGURATION ONE

     11
     :
     :
 5>>>4<<<3
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>PRO A 5

     1
     :
     :
 4>>>5<<<6
     :
     :
     H

CONFIGURATION ONE

     1
     :
     :
 6>>>5<<<4
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>CONF A 1 ZERO;CONF A 3 ONE;CONF A 4 ONE;CONF A 5 ONE;CONF A 7 ZERO
>DR N
SUBSTRUCTURE BIHEX14:(CONFIGURATIONS NOT INDICATED)
NON-C ATOMS: 10->CL
            10
           /
9      2--3
 \    /   |
  7--1-5--4
 /   |/    \
8    6      11

>DONE
BIHEX14 DEFINED
#SA DIAPRO.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON DIAPRO.STR
#DEF SUB BIHEX15
(NEW SUBSTRUCTURE)
>R 6;J 1 5;BR 1 2 7 1 3 1 3 1 4 1;ATN 10 O;PRO A 1

     7
     :
     :
 5>>>1<<<6
     :
     :
     2

CONFIGURATION ONE

     7
     :
     :
 6>>>1<<<5
     :
     :
     2

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>PRO A 3

     11
     :
     :
 4>>>3<<<10
     :
     :
     2

CONFIGURATION ONE

     11
     :
     :
10>>>3<<<4
     :
     :
     2

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>PRO A 4

     12
     :
     :
 3>>>4<<<5
     :
     :
     H

CONFIGURATION ONE

     12
     :
     :
 5>>>4<<<3
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>PRO A 5

     1
     :
     :
 4>>>5<<<6
     :
     :
     H

CONFIGURATION ONE

     1
     :
     :
 6>>>5<<<4
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>CONF A 1 ZERO;CONF A 3 ZERO;CONF A 4 ONE;CONF A 5 ONE;CONF A 7 ZERO
>SH

SUBSTRUCTURE BIHEX15:

ATOM# TYPE NEIGHBORS    CONFIG
  1     C    7  5  6  2 '0'    
  2     C    3  1
  3     C   11 10  4  2 '0'    
  4     C   12  5  3    '1'    
  5     C    1  6  4    '1'    
  6     C    1  5
  7     C    9  1  8    '0'    
  8     C    7
  9     C    7
 10     O    3
 11     C    3
 12     C    4

>DR
TYPE OF DRAWING:N
SUBSTRUCTURE BIHEX15:(CONFIGURATIONS NOT INDICATED)
NON-C ATOMS: 10->O
            12
           /
9    6-5--4
 \   |/   |
  7--1    |
 /    \   |
8      2--3-11
          |
         10

>DONE
BIHEX15 DEFINED
#SA DIAPRO.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON DIAPRO.STR
#DEF SUB BIHEX16
(NEW SUBSTRUCTURE)
>R 6;J 1 5;BR 1 2 7 1 3 1 4 1;ATN 10 O;BO 3 10 2;PRO A 1

     7
     :
     :
 5>>>1<<<6
     :
     :
     2

CONFIGURATION ONE

     7
     :
     :
 6>>>1<<<5
     :
     :
     2

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>PRO A 4

     11
     :
     :
 3>>>4<<<5
     :
     :
     H

CONFIGURATION ONE

     11
     :
     :
 5>>>4<<<3
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>PRO A 5

     1
     :
     :
 4>>>5<<<6
     :
     :
     H

CONFIGURATION ONE

     1
     :
     :
 6>>>5<<<4
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>CONF A 1 ZERO;CONF A 4 ZERO;CONF A 5 ONE;CONF A 7 ZERO
>DR N
SUBSTRUCTURE BIHEX16:(CONFIGURATIONS NOT INDICATED)
NON-C ATOMS: 10->O
            10
           =
9      2--3
 \    /   |
  7--1-5--4
 /   |/    \
8    6      11

>DONE
BIHEX16 DEFINED
#SA DIAPRO.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON DIAPRO.STR
#DEF SUB BIHEX17
(NEW SUBSTRUCTURE)
>R 6;J 1 5;BR 1 2 7 1 3 1 4 1;ATN 10 O;PRO A 1

     7
     :
     :
 5>>>1<<<6
     :
     :
     2

CONFIGURATION ONE

     7
     :
     :
 6>>>1<<<5
     :
     :
     2

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>PRO A 3

     10
     :
     :
 2>>>3<<<4
     :
     :
     H

CONFIGURATION ONE

     10
     :
     :
 4>>>3<<<2
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>PRO A 4

     11
     :
     :
 3>>>4<<<5
     :
     :
     H

CONFIGURATION ONE

     11
     :
     :
 5>>>4<<<3
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>PRO A 5

     1
     :
     :
 4>>>5<<<6
     :
     :
     H

CONFIGURATION ONE

     1
     :
     :
 6>>>5<<<4
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>CONF A 1 ZERO;CONF A 3 ONE;CONF A 4 ZERO;CONF A 5 ONE;CONF A 7 ZERO
>SH

SUBSTRUCTURE BIHEX17:

ATOM# TYPE NEIGHBORS    CONFIG
  1     C    7  5  6  2 '0'    
  2     C    3  1
  3     C   10  4  2    '1'    
  4     C   11  5  3    '0'    
  5     C    1  6  4    '1'    
  6     C    1  5
  7     C    9  1  8    '0'    
  8     C    7
  9     C    7
 10     O    3
 11     C    4

>DONE
BIHEX17 DEFINED
#SA DIAPRO.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON DIAPRO.STR
#DEF SUB BIHEX18
(NEW SUBSTRUCTURE)
>R 6;J 1 5;BR 1 2 7 1 3 1 4 1;ATN 10 CL;CONF A 1 ZERO;CONF A 3 ONE;CONF A 4 ZERO,
...CONF A 5 ONE;CONF A 7 ZERO;SH

SUBSTRUCTURE BIHEX18:

ATOM# TYPE NEIGHBORS    CONFIG
  1     C    7  5  6  2 '0'    
  2     C    3  1
  3     C   10  4  2    '1'    
  4     C   11  5  3    '0'    
  5     C    1  6  4    '1'    
  6     C    1  5
  7     C    9  1  8    '0'    
  8     C    7
  9     C    7
 10    CL    3
 11     C    4

>DR
TYPE OF DRAWING:N
SUBSTRUCTURE BIHEX18:(CONFIGURATIONS NOT INDICATED)
NON-C ATOMS: 10->CL
            10
           /
9      2--3
 \    /   |
  7--1-5--4
 /   |/    \
8    6      11

>DONE
BIHEX18 DEFINED
#SA DIAPRO.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON DIAPRO.STR
#DEF SUB BIHEX19
(NEW SUBSTRUCTURE)
>R 6;J 1 5;BR 1 2 7 1 3 1 3 1 4 1;ATN 11 O;PRO A 1

     7
     :
     :
 5>>>1<<<6
     :
     :
     2

CONFIGURATION ONE

     7
     :
     :
 6>>>1<<<5
     :
     :
     2

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>PRO A 3

     11
     :
     :
 4>>>3<<<10
     :
     :
     2

CONFIGURATION ONE

     11
     :
     :
10>>>3<<<4
     :
     :
     2

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>PRO A 4

     12
     :
     :
 3>>>4<<<5
     :
     :
     H

CONFIGURATION ONE

     12
     :
     :
 5>>>4<<<3
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>PRO A 5

     1
     :
     :
 4>>>5<<<6
     :
     :
     H

CONFIGURATION ONE

     1
     :
     :
 6>>>5<<<4
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>CONF A 1 ZERO;CONF A 3 ZERO;CONF A 4 ZERO;CONF A 5 ONE;CONF A 7 ZERO
>SH

SUBSTRUCTURE BIHEX19:

ATOM# TYPE NEIGHBORS    CONFIG
  1     C    7  5  6  2 '0'    
  2     C    3  1
  3     C   11 10  4  2 '0'    
  4     C   12  5  3    '0'    
  5     C    1  6  4    '1'    
  6     C    1  5
  7     C    9  1  8    '0'    
  8     C    7
  9     C    7
 10     C    3
 11     O    3
 12     C    4

>DR N
SUBSTRUCTURE BIHEX19:(CONFIGURATIONS NOT INDICATED)
NON-C ATOMS: 11->O
            12
           /
9    6-5--4
 \   |/   |
  7--1    |
 /    \   |
8      2--3-11
          |
         10

>DONE
BIHEX19 DEFINED
#SA DIAPRO.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON DIAPRO.STR
#DEF SUB BIHEX20
(NEW SUBSTRUCTURE)
>R 6;J 1 5;BR 1 2 7 1 3 1 4 1;R 6;ATN 10 O;BO 12 13 2 14 15 2 16 17 2;J 3 12
>DR N
SUBSTRUCTURE BIHEX20:
NON-C ATOMS: 10->O
           11   6    9
            |  /|   /
  16=17     4-5-1--7
  /   \    /   /   |
15    12--3---2    8
  =   =   |
  14-13  10

>ART 12 A
>ART 13 A 14 A 15 A 16 A 17 A
>PRO A 1

     7
     :
     :
 5>>>1<<<6
     :
     :
     2

CONFIGURATION ONE

     7
     :
     :
 6>>>1<<<5
     :
     :
     2

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>PRO A 3

     12
     :
     :
 4>>>3<<<10
     :
     :
     2

CONFIGURATION ONE

     12
     :
     :
10>>>3<<<4
     :
     :
     2

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>PRO A 4

     11
     :
     :
 3>>>4<<<5
     :
     :
     H

CONFIGURATION ONE

     11
     :
     :
 5>>>4<<<3
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>PRO A 5

     1
     :
     :
 4>>>5<<<6
     :
     :
     H

CONFIGURATION ONE

     1
     :
     :
 6>>>5<<<4
     :
     :
     H

CONFIGURATION ZERO
CONFIGURATION CURRENTLY UNDEFINED
>CONF A 1 ZERO;CONF A 3 ONE;CONF A 4 ZERO;CONF A 5 ONE;CONF A 7 ZERO
>DR N
SUBSTRUCTURE BIHEX20:(CONFIGURATIONS AND ARTYPES NOT INDICATED)
NON-C ATOMS: 10->O
           11   6    9
            |  /|   /
  16=17     4-5-1--7
  /   \    /   /   |
15    12--3---2    8
  =   =   |
  14-13  10

>SH

SUBSTRUCTURE BIHEX20:

ATOM# TYPE NEIGHBORS    ARTYPE CONFIG
  1     C    7  5  6  2        '0'    
  2     C    3  1
  3     C   12 10  4  2        '1'    
  4     C   11  5  3           '0'    
  5     C    1  6  4           '1'    
  6     C    1  5
  7     C    9  1  8           '0'    
  8     C    7
  9     C    7
 10     O    3
 11     C    4
 12     C    3 13 13 17  AROM 
 13     C   12 12 14     AROM 
 14     C   15 15 13     AROM 
 15     C   14 14 16     AROM 
 16     C   17 17 15     AROM 
 17     C   16 16 12     AROM 

>DONE
BIHEX20 DEFINED
#SA DIAPRO.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON DIAPRO.STR
#EM NMRA 
Items for NMR analysis: BIHEX12,BIHEX13,BIHEX14,BIHEX15,BIHEX16,BIHEX17,
...BIHEX18,BIHEX19,BIHEX20
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HCODE
DATA OUTPUT FILE: DIAPR1.DAT
BIHEX12

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? ONE
Assigned Shift?
Shift value : 2.05
2nd *H SHIFT ASSIGNED?
2nd shift value : 2.54

>CH- 4 Assigned Shift?
Shift value : 2.2

>CH- 5 Assigned Shift?
Shift value : 1.09

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 0.12
2nd *H SHIFT ASSIGNED?
2nd shift value : 0.75

>CH- 7 Assigned Shift?
Shift value : 1.36

-CH3 8 Assigned Shift?
Shift value : 0.95

-CH3 9 Assigned Shift?
Shift value : 1

-CH3 11 Assigned Shift?
Shift value : 1.15

--------

BIHEX13

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.83
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.47

>CH- 3 Assigned Shift?
Shift value : 3.8

>CH- 4 Assigned Shift?
Shift value : 2.04

>CH- 5 Assigned Shift?
Shift value : 0.81

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 0.3
2nd *H SHIFT ASSIGNED?
2nd shift value : 0.2

>CH- 7 Assigned Shift?N

-CH3 8 Assigned Shift?
Shift value : 0.97

-CH3 9 Assigned Shift?
Shift value : 0.87

-OH 10 Assigned Shift?N

-CH3 11 Assigned Shift?
Shift value : 0.86

--------

BIHEX14

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.78
2nd *H SHIFT ASSIGNED?
2nd shift value : 2.37

>CH- 3 Assigned Shift?
Shift value : 3.95

>CH- 4 Assigned Shift?
Shift value : 2.15

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 0.56
2nd *H SHIFT ASSIGNED?N

>CH- 7 Assigned Shift?
Shift value : 1.28

-CH3 8 Assigned Shift?
Shift value : 0.92

-CH3 9 Assigned Shift?
Shift value : 0.89

-CH3 11 Assigned Shift?
Shift value : 1.05

--------

BIHEX15

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.59
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.83

>CH- 4 Assigned Shift?
Shift value : 1.81

>CH- 5 Assigned Shift?
Shift value : 0.82

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 1.09
2nd *H SHIFT ASSIGNED?
2nd shift value : 0.37

>CH- 7 Assigned Shift?
Shift value : 1.27

-CH3 8 Assigned Shift?
Shift value : 0.87

-CH3 9 Assigned Shift?
Shift value : 0.87

-OH 10 Assigned Shift?N

-CH3 11 Assigned Shift?
Shift value : 0.93

-CH3 12 Assigned Shift?
Shift value : 1.3

--------

BIHEX16

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 2.11
2nd *H SHIFT ASSIGNED?
2nd shift value : 2.54

>CH- 4 Assigned Shift?
Shift value : 2.69

>CH- 5 Assigned Shift?
Shift value : 1.44

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : -0.05
2nd *H SHIFT ASSIGNED?
2nd shift value : 0.58

>CH- 7 Assigned Shift?
Shift value : 1.44

-CH3 8 Assigned Shift?
Shift value : 0.93

-CH3 9 Assigned Shift?
Shift value : 1

-CH3 11 Assigned Shift?
Shift value : 1.03

--------

BIHEX17

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.96
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.56

>CH- 3 Assigned Shift?
Shift value : 3.18

>CH- 4 Assigned Shift?
Shift value : 1.86

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 0.18
2nd *H SHIFT ASSIGNED?
2nd shift value : 0.15

>CH- 7 Assigned Shift?
Shift value : 1.32

-CH3 8 Assigned Shift?
Shift value : 0.93

-CH3 9 Assigned Shift?
Shift value : 0.85

-OH 10 Assigned Shift?N

-CH3 11 Assigned Shift?1
I WAS EXPECTING A WORD
Assigned Shift?
Shift value : 1

--------

BIHEX18

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 2.08
2nd *H SHIFT ASSIGNED?
2nd shift value : 2.38

>CH- 3 Assigned Shift?
Shift value : 4.37

>CH- 4 Assigned Shift?
Shift value : 2.62

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? ONE
Assigned Shift?
Shift value : 0.26
2nd *H SHIFT ASSIGNED?N

>CH- 7 Assigned Shift?
Shift value : 1.37

-CH3 8 Assigned Shift?
Shift value : 0.92

-CH3 9 Assigned Shift?
Shift value : 0.85

-CH3 11 Assigned Shift?
Shift value : 1.11

--------

BIHEX19

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.79
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.88

>CH- 4 Assigned Shift?
Shift value : 2.08

>CH- 5 Assigned Shift?
Shift value : 1

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 1
2nd *H SHIFT ASSIGNED?
2nd shift value : 0.18

>CH- 7 Assigned Shift?
Shift value : 1.3

-CH3 8 Assigned Shift?
Shift value : 0.91

-CH3 9 Assigned Shift?
Shift value : 0.83

-CH3 10 Assigned Shift?
Shift value : 0.94

-OH 11 Assigned Shift?N

-CH3 12 Assigned Shift?
Shift value : 1.17

--------

BIHEX20

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 2.02
2nd *H SHIFT ASSIGNED?
2nd shift value : 2.31

>CH- 4 Assigned Shift?
Shift value : 2.69

>CH- 5 Assigned Shift?
Shift value : 1.2

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 1.2
2nd *H SHIFT ASSIGNED?
2nd shift value : 0.73

>CH- 7 Assigned Shift?
Shift value : 1.41

-CH3 8 Assigned Shift?
Shift value : 0.98

-CH3 9 Assigned Shift?
Shift value : 0.88

-OH 10 Assigned Shift?N

-CH3 11 Assigned Shift?
Shift value : 0.9

-C*H= 13 Assigned Shift?N

-C*H= 14 Assigned Shift?N

-C*H= 15 Assigned Shift?N

-C*H= 16 Assigned Shift?N

-C*H= 17 Assigned Shift?N

--------


9  structures processed.
#EX N N
PLEASE TYPE YOUR NAME:H
#RE BHCOR.STR
BHCOR.STR RESTORED
#EM NMRA
Items for NMR analysis: ISO-V
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HCODE
DATA OUTPUT FILE: BHCOR.ERR
ISO-V

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.79
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.88

>CH- 4 Assigned Shift?
Shift value : 2.08

>CH- 5 Assigned Shift?
Shift value : 1

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 1
2nd *H SHIFT ASSIGNED?
2nd shift value : 0.18

>CH- 7 Assigned Shift?
Shift value : 1.3

-CH3 8 Assigned Shift?
Shift value : 0.91

-CH3 9 Assigned Shift?
Shift value : 0.83

-OH 10 Assigned Shift?N

-CH3 11 Assigned Shift?
Shift value : 0.94

-CH3 12 Assigned Shift?
Shift value : 1.17

--------


1  structures processed.
#EX N N
PLEASE TYPE YOUR NAME:H
#RE DIAPRO.STR
DIAPRO.STR RESTORED
#EM
#NMRA
Items for NMR analysis: BIHEX19
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HCODE
DATA OUTPUT FILE: BHCOR.ERR
BIHEX19

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.79
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.88

>CH- 4 Assigned Shift?
Shift value : 2.08

>CH- 5 Assigned Shift?
Shift value : 1

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 1
2nd *H SHIFT ASSIGNED?
2nd shift value : 0.18

>CH- 7 Assigned Shift?
Shift value : 1.3

-CH3 8 Assigned Shift?
Shift value : 0.91

-CH3 9 Assigned Shift?
Shift value : 0.83

-CH3 10 Assigned Shift?
Shift value : 0.94

-OH 11 Assigned Shift?N

-CH3 12 Assigned Shift?
Shift value : 1.17

--------


1  structures processed.
#EX N N
PLEASE TYPE YOUR NAME: IAAKOV / RANGEN-STEREO-RNG6A1/16 TEVET 5742
#RESTORE RNG6A1.SES
RNG6A1.SES RESTORED
#SHOWST
SHOWST IS NOT AN EXPECTED KEYWORD HERE
#SHOW ST
YOU CURRENTLY HAVE 1 CASE, WITH INDEX #1

CURRENT DEFINITIONS:
ATOMS(VALENCES IN PARENTHESES): H(1) C(4) N(3) O(2) NP(4) OM(1)
SUBSTRUCTURES: RINGPM

MOLECULAR FORMULA IS C 6 NP 1 O 1 OM 1 H 11
#SHOW CT RINGPM

SUBSTRUCTURE RINGPM:

ATOM# TYPE NEIGHBORS    HYBRID
  1     C    9  2       SP3 
  2     C    7  3  1
  3     C    4  2
  4     C    5  3
  5     C    9  4
  6     O    7  7
  7     C    2  8  6  6 SP2 
  8    OM    7
  9    NP    1  5


#SHOW CT 1

NOTE:  I'M ALMOST OUT OF LIST SPACE.
SORRY, I'LL HAVE TO STOP; I'VE RUN OUT OF LIST SPACE.
#FORGET 1
FORGETTING #1 #SHOW ST
YOU CURRENTLY HAVE 1 CASE, WITH INDEX #1

CURRENT DEFINITIONS:
ATOMS(VALENCES IN PARENTHESES): H(1) C(4) N(3) O(2) NP(4) OM(1)
SUBSTRUCTURES: RINGPM

MOLECULAR FORMULA IS C 6 NP 1 O 1 OM 1 H 11
#EXIT
DO YOU WANT TO SAVE YOUR SESSION ON FILE?:N
DO YOU WANT TO SAVE THE RECORDING OF YOUR SESSION ON YOUR OWN FILE?:N
PLEASE TYPE YOUR NAME:H
#RE DIAPRO.STR
DIAPRO.STR RESTORED
#EM
#NMRA
Items for NMR analysis: KETON35,KETON24,KETON23,KETON22,KETON21,KETON8,KETON7
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HCODE
DATA OUTPUT FILE: KETONS.DAT
KETON35

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 2.42
2nd *H SHIFT ASSIGNED?
2nd shift value : 2.05

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 2.63
2nd *H SHIFT ASSIGNED?
2nd shift value : 2.2

>CH- 5 Assigned Shift??
YES OR NO (DEFAULT IS YES)
Assigned Shift?
Shift value : 1.97

-CH2- 6 

      H*          H           H*
      |           |           |
   7>>C<<5     7>>C<<5     7>>C<<5
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.97
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.57

-CH2- 7 

      H*          H           H*
      |           |           |
   6>>C<<1     6>>C<<1     6>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 1.7
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.36

-CH3 9 Assigned Shift?
Shift value : 1.1

-CH3 10 Assigned Shift?
Shift value : 0.92

-CH3 11 Assigned Shift?
Shift value : 0.99

--------

KETON24

>CH- 1 Assigned Shift?
Shift value : 1.97

>CH- 4 Assigned Shift?
Shift value : 2.24

>CH- 5 Assigned Shift?
Shift value : 2.16

-CH2- 6 

      H*          H           H*
      |           |           |
   7>>C<<5     7>>C<<5     7>>C<<5
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.82
2nd *H SHIFT ASSIGNED?N

-CH2- 7 

      H*          H           H*
      |           |           |
   6>>C<<1     6>>C<<1     6>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 1.61
2nd *H SHIFT ASSIGNED?N

-CH2- 8 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 2.30
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.71

-CH3 9 Assigned Shift?
Shift value : 1.16

-CH3 10 Assigned Shift?
Shift value : 1.05

-CH3 12 Assigned Shift?
Shift value : 1.21

--------

KETON23

>CH- 1 Assigned Shift?
Shift value : 2.02

>CH- 4 Assigned Shift?
Shift value : 2.71

>CH- 5 Assigned Shift?
Shift value : 2.23

-CH2- 6 

      H*          H           H*
      |           |           |
   7>>C<<5     7>>C<<5     7>>C<<5
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 7 

      H*          H           H*
      |           |           |
   6>>C<<1     6>>C<<1     6>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.37
2nd *H SHIFT ASSIGNED?N

-CH2- 8 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 2.32
2nd *H SHIFT ASSIGNED?N

-CH3 9 Assigned Shift?
Shift value : 1.19

-CH3 10 Assigned Shift?
Shift value : 1.02

-CH3 11 Assigned Shift?
Shift value : 0.96

--------

KETON22

>CH- 1 Assigned Shift?
Shift value : 1.74

>CH- 2 Assigned Shift?
Shift value : 2.72

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 2.64
2nd *H SHIFT ASSIGNED?
2nd shift value : 2.13

>CH- 5 Assigned Shift?
Shift value : 1.9

-CH2- 6 

      H*          H           H*
      |           |           |
   7>>C<<5     7>>C<<5     7>>C<<5
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.81
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.36

-CH2- 7 

      H*          H           H*
      |           |           |
   6>>C<<1     6>>C<<1     6>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 1.98
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.51

-CH3 9 Assigned Shift?
Shift value : 1.06

-CH3 10 Assigned Shift?
Shift value : 1.33

-CH3 11 Assigned Shift?
Shift value : 0.99

--------

KETON21

>CH- 1 Assigned Shift?
Shift value : N
I WAS EXPECTING A FLOATING-POINT NUMBER OR A NUMBER
Shift value : 

>CH- 2 Assigned Shift?
Shift value : 2.18

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 2.66
2nd *H SHIFT ASSIGNED?
2nd shift value : 2.2

>CH- 5 Assigned Shift?
Shift value : 1.89

-CH2- 6 

      H*          H           H*
      |           |           |
   7>>C<<5     7>>C<<5     7>>C<<5
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 7 

      H*          H           H*
      |           |           |
   6>>C<<1     6>>C<<1     6>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH3 9 Assigned Shift?
Shift value : 1.02

-CH3 10 Assigned Shift?
Shift value : 1.13

-CH3 11 Assigned Shift?
Shift value : 1.24

--------

KETON8

>CH- 1 Assigned Shift?
Shift value : 2.22

>CH- 2 Assigned Shift?
Shift value : 2.33

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 2.49
2nd *H SHIFT ASSIGNED?
2nd shift value : 2.18

>CH- 5 Assigned Shift?
Shift value : 2.46

-CH2- 6 

      H*          H           H*
      |           |           |
   7>>C<<5     7>>C<<5     7>>C<<5
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?N
2nd *H SHIFT ASSIGNED?N

-CH2- 7 

      H*          H           H*
      |           |           |
   6>>C<<1     6>>C<<1     6>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 8 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 2.02
2nd *H SHIFT ASSIGNED?N

-CH3 9 Assigned Shift?
Shift value : 1.16

--------

KETON7

>CH- 1 Assigned Shift?
Shift value : 2.32

>CH- 2 Assigned Shift?
Shift value : 2.45

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? 
WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 2.43
2nd *H SHIFT ASSIGNED?
2nd shift value : 2.26

>CH- 5 Assigned Shift?
Shift value : 2.54

-CH2- 6 

      H*          H           H*
      |           |           |
   7>>C<<5     7>>C<<5     7>>C<<5
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 7 

      H*          H           H*
      |           |           |
   6>>C<<1     6>>C<<1     6>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 8 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 1.95
2nd *H SHIFT ASSIGNED?N

-CH3 9 Assigned Shift?
Shift value : 1.01

--------


7  structures processed.
#EX N N
PLEASE TYPE YOUR NAME:HJ
#RE DIAPRO.STR
DIAPRO.STR RESTORED
#EM
#NMRA
Items for NMR analysis: NORCAMPHOR1
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HNMRP

Select format(s) of output
>SHORT DON
Name of a Proton Library file that you have created: DIACAR.BAS

Compound name: NORCAMPHOR1

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     1     0.81    7.14    4.74     1.34  492
  3     2     2.12    2.66    2.37     0.21   14
  3     2     2.12    2.66    2.37     0.21   14
  4     2     2.46    2.54    2.50     0.00    2
  5     2     1.36    1.98    1.66     0.23    9
  5     2     1.36    1.98    1.66     0.23    9
  6     2     1.36    1.98    1.66     0.23    9
  6     2     1.36    1.98    1.66     0.23    9
  7     2     1.67    2.47    2.05     0.25   25
  7     2     1.67    2.47    2.05     0.25   25
#EM NMRA
Items for NMR analysis: NORCAMPHOR1
Is configurational stereochemistry to be utilised? N
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HNMRP

Select format(s) of output
>SHOR DON
Name of a Proton Library file that you have created: DIACAR.BAS

Compound name: NORCAMPHOR1

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     1     0.81    7.14    4.74     1.34  492
  3     2     2.12    2.66    2.37     0.21   14
  3     2     2.12    2.66    2.37     0.21   14
  4     2     2.46    2.54    2.50     0.00    2
  5     2     1.36    1.98    1.66     0.23    9
  5     2     1.36    1.98    1.66     0.23    9
  6     2     1.36    1.98    1.66     0.23    9
  6     2     1.36    1.98    1.66     0.23    9
  7     2     1.67    2.47    2.05     0.25   25
  7     2     1.67    2.47    2.05     0.25   25
#EM NMRA
Items for NMR analysis: ISO
ISO ISN'T DEFINED
Items for NMR analysis: 
Is configurational stereochemistry to be utilised? 

No substructures to process.
#RE BHCOR.STR
BHCOR.STR RESTORED
#EM NMAR
NMAR IS NOT AN EXPECTED KEYWORD HERE
ERASING ...NMAR
#NMRA
Items for NMR analysis: ISO-I,ISO-II,ISO-III,ISO-IV,ISO-V
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HNMRP

Select format(s) of output
>SHOR COR DON
Name of a Proton Library file that you have created: DIACAR.BAS

Compound name: ISO-I

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     2     0.92    1.06    0.99     0.00    2
  2     2     1.47    2.39    1.92     0.25   28
  2     2     1.47    2.39    1.92     0.25   28
  4     1     0.81    7.14    4.74     1.34  492
  6     1  -  0.06    4.78    1.87     1.15  144
  6     1  -  0.06    4.78    1.87     1.15  144
  7     3     0.92    0.93    0.93     0.00    2
  8     1     3.65    3.65    3.65     0.00    1
        0  -  0.06    9.10    4.34     2.15  852
  9     2     0.82    1.63    1.08     0.24   42
 10     2     1.27    1.54    1.36     0.08    9
 11     3     0.82    1.00    0.91     0.05   19
 12     3     0.82    1.00    0.91     0.05   19

Compound name: ISO-II

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     1     0.81    7.14    4.74     1.34  492
  2     1     0.81    7.14    4.74     1.34  492
  4     2     1.81    2.69    2.19     0.45    3
  5     1     0.81    7.14    4.74     1.34  492
  6     2  -  0.06    1.02    0.52     0.40    9
  6     2     0.33    0.90    0.50     0.16    9
  7     1     0.81    7.14    4.74     1.34  492
  8     2     0.82    1.63    1.08     0.24   42
  9     2     0.82    1.63    1.08     0.24   42
 10     2     0.90    1.33    1.08     0.12   17
 11     1     3.65    3.65    3.65     0.00    1
        0  -  0.06    9.10    4.34     2.15  852
 12     3     0.90    1.30    1.12     0.20    3

Compound name: ISO-III

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     1     0.81    7.14    4.74     1.34  492
  2     1     0.81    7.14    4.74     1.34  492
  4     2     1.81    2.69    2.19     0.45    3
  5     1     0.81    7.14    4.74     1.34  492
  6     2  -  0.06    1.02    0.52     0.40    9
  6     2     0.33    0.90    0.50     0.16    9
  7     1     0.81    7.14    4.74     1.34  492
  8     2     0.82    1.63    1.08     0.24   42
  9     2     0.82    1.63    1.08     0.24   42
 10     2     0.90    1.33    1.08     0.12   17
 11     1     3.65    3.65    3.65     0.00    1
        0  -  0.06    9.10    4.34     2.15  852
 12     3     0.90    1.30    1.12     0.20    3

Compound name: ISO-IV

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     2     1.25    1.54    1.32     0.09   18
  2     2     1.47    2.39    1.92     0.25   28
  2     2     1.47    2.39    1.92     0.25   28
  5     1     0.81    7.14    4.74     1.34  492
  6     2     0.33    0.90    0.50     0.16    9
  6     2  -  0.06    1.02    0.52     0.40    9
  7     2     0.90    1.33    1.08     0.12   17
  8     1     3.65    3.65    3.65     0.00    1
        0  -  0.06    9.10    4.34     2.15  852
  9     2     1.27    1.54    1.36     0.08    9
 10     3     0.82    1.00    0.91     0.05   19
 11     3     0.82    1.00    0.91     0.05   19
 12     2     0.90    1.33    1.08     0.12   17

Compound name: ISO-V

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  2     4     1.79    1.79    1.79     0.00    1
        3     1.79    1.79    1.79     0.00    1
        2     1.59    2.31    1.90     0.24    6
  2     4     1.88    1.88    1.88     0.00    1
        3     1.88    1.88    1.88     0.00    1
        2     1.59    2.31    1.90     0.24    6
  4     5     2.08    2.08    2.08     0.00    1
        4     2.08    2.08    2.08     0.00    1
        3     2.08    2.08    2.08     0.00    1
        2     1.81    2.69    2.19     0.45    3
  5     4     1.00    1.00    1.00     0.00    1
        3     1.00    1.20    1.10     0.00    2
  6     4     0.73    0.73    0.73     0.00    1
        3     0.15    0.75    0.42     0.23    9
  6     4     1.20    1.20    1.20     0.00    1
        3  -  0.05    1.20    0.54     0.52    7
  7     5     1.30    1.30    1.30     0.00    1
        4     1.30    1.41    1.35     0.00    2
  8     5     0.91    0.97    0.94     0.00    2
  9     5     0.82    0.88    0.85     0.00    2
 10     1     3.65    3.65    3.65     0.00    1
        0  -  0.06    9.10    4.34     2.15  852
 11     5     0.93    0.93    0.93     0.00    1
        4     0.93    0.93    0.93     0.00    1
        3     0.92    0.93    0.93     0.00    2
 12     5     1.17    1.17    1.17     0.00    1
        4     1.17    1.17    1.17     0.00    1
        3     0.90    1.30    1.12     0.20    3
Minimum number of database prototypes for predictions: 3
Should the comparison of spectra be written to a file? N
Resonance value: 1.79
Resonance value: 1.88
Resonance value: 2.08
Resonance value: 1
Resonance value: 1
Resonance value: 0.18
Resonance value: 1.3
Resonance value: 0.91
Resonance value: 0.83
Resonance value: 0.94
Resonance value: 1.17
Resonance value: 
Correlating:
.....
NUMCPDS:= 5


      KEY
LABEL   ACTUAL NAME

*1      ISO-I
*2      ISO-II
*3      ISO-III
*4      ISO-IV
*5      ISO-V



         COMPARISON OF OBSERVED AND PREDICTED SPECTRA, RES(node,shell) 

LINE    OBS        *1           *2           *3           *4           *5      
   1     2.08   4.74( 4,1)   4.74( 7,1)   4.74( 7,1)   4.34( 8,0)   2.19( 4,2)
   2     1.88   1.92( 2,2)   4.74( 5,1)   4.74( 5,1)   1.92( 2,2)   1.90( 2,2)
   3     1.79   1.92( 2,2)   4.74( 2,1)   4.74( 2,1)   1.92( 2,2)   1.90( 2,2)
   4     1.30   1.87( 6,1)   2.19( 4,2)   2.19( 4,2)   1.36( 9,2)   1.34( 7,3)
   5     1.17   1.87( 6,1)   1.12(12,3)   1.12(12,3)   1.32( 1,2)   1.12(12,3)
   6     1.00   1.36(10,2)   1.08(10,2)   1.08(10,2)   1.08(12,2)   1.08(11,2)
   7     1.00   1.08( 9,2)   1.08( 9,2)   1.08( 9,2)   1.08( 7,2)   1.06( 5,2)
   8     0.93   1.08( 7,2)   1.08( 8,2)   1.08( 8,2)   0.91(11,3)   0.93( 8,4)
   9     0.91   0.91(12,3)   4.34(11,0)   4.34(11,0)   0.91(10,3)   0.89( 9,4)
  10     0.82   0.91(11,3)   0.52( 6,2)   0.52( 6,2)   0.52( 6,2)   0.54( 6,3)
  11     0.18   4.34( 8,0)   0.50( 6,2)   0.50( 6,2)   0.50( 6,2)   4.34(10,0)
  12            4.74( 1,1)   4.74( 1,1)   4.74( 1,1)   4.74( 5,1)   0.42( 6,3)




        RESULTS OF SCORING FUNCTIONS

COMP    SHELL   SUMDEL   SUMSQ     SBEL    SDIS    SANDM
*1      1.72      8.91   25.37    38.36    1.03     0.31
*2      1.63     13.77   36.74    27.15    3.25     0.33
*3      1.63     13.77   36.74    27.15    3.25     0.33
*4      2.00      3.46    5.36    48.04    0.06     0.37
*5      2.45      4.93   17.42   101.52    0.04     0.37

        RANK ORDERING OF SCORING FUNCTIONS
*1          3 =            3        3       3        5
*2          4 =            4        4       4        3
*3          4 =            4        4       4        3
*4          2 =            1        2       2        2
*5          1 =            2        1       1        1

#DR N ISO-V

SUBSTRUCTURE ISO-V:(CONFIGURATIONS NOT INDICATED)
NON-C ATOMS: 10->O

     10
      |
      3
     /|\
  8 211 4-12
  | |   |
9-7-1---5
     \ /
      6

#PRO A 3
PRO IS NOT AN EXPECTED KEYWORD HERE
ERASING ...PRO A 3
#FIX
DEFINITION TYPE:SUB
NAME:ISO-V
(OLD SUBSTRUCTURE)
>PRO A 3

     11
     :
     :
 4>>>3<<<10
     :
     :
     2

CONFIGURATION ONE

     11
     :
     :
10>>>3<<<4
     :
     :
     2

CONFIGURATION ZERO
CURRENTLY DEFINED AS ONE
>DONE
ISO-V REDEFINED
#EM NMRA
Items for NMR analysis: ISO-I,ISO-II,ISO-III,ISO-IV,ISO-V
Is configurational stereochemistry to be utilised? N
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HNMRP

Select format(s) of output
>SHO COR DON
Name of a Proton Library file that you have created: DIACAR.BAS

Compound name: ISO-I

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     2     0.92    1.06    0.99     0.00    2
  2     2     1.47    2.39    1.92     0.25   28
  2     2     1.47    2.39    1.92     0.25   28
  4     1     0.81    7.14    4.74     1.34  492
  6     2  -  0.05    1.20    0.51     0.37   20
  6     2  -  0.05    1.20    0.51     0.37   20
  7     3     0.92    0.93    0.93     0.00    2
  8     1     3.65    3.65    3.65     0.00    1
        0  -  0.06    9.10    4.34     2.15  852
  9     2     0.82    1.63    1.08     0.24   42
 10     2     1.27    1.54    1.36     0.08    9
 11     3     0.82    1.00    0.91     0.05   19
 12     3     0.82    1.00    0.91     0.05   19

Compound name: ISO-II

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     1     0.81    7.14    4.74     1.34  492
  2     1     0.81    7.14    4.74     1.34  492
  4     2     1.81    2.69    2.19     0.45    3
  5     1     0.81    7.14    4.74     1.34  492
  6     2  -  0.06    1.02    0.51     0.29   18
  6     2  -  0.06    1.02    0.51     0.29   18
  7     1     0.81    7.14    4.74     1.34  492
  8     2     0.82    1.63    1.08     0.24   42
  9     2     0.82    1.63    1.08     0.24   42
 10     2     0.90    1.33    1.08     0.12   17
 11     1     3.65    3.65    3.65     0.00    1
        0  -  0.06    9.10    4.34     2.15  852
 12     3     0.90    1.30    1.12     0.20    3

Compound name: ISO-III

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     1     0.81    7.14    4.74     1.34  492
  2     1     0.81    7.14    4.74     1.34  492
  4     2     1.81    2.69    2.19     0.45    3
  5     1     0.81    7.14    4.74     1.34  492
  6     2  -  0.06    1.02    0.51     0.29   18
  6     2  -  0.06    1.02    0.51     0.29   18
  7     1     0.81    7.14    4.74     1.34  492
  8     2     0.82    1.63    1.08     0.24   42
  9     2     0.82    1.63    1.08     0.24   42
 10     2     0.90    1.33    1.08     0.12   17
 11     1     3.65    3.65    3.65     0.00    1
        0  -  0.06    9.10    4.34     2.15  852
 12     3     0.90    1.30    1.12     0.20    3

Compound name: ISO-IV

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     2     1.25    1.54    1.32     0.09   18
  2     2     1.47    2.39    1.92     0.25   28
  2     2     1.47    2.39    1.92     0.25   28
  5     1     0.81    7.14    4.74     1.34  492
  6     2  -  0.06    1.02    0.51     0.29   18
  6     2  -  0.06    1.02    0.51     0.29   18
  7     2     0.90    1.33    1.08     0.12   17
  8     1     3.65    3.65    3.65     0.00    1
        0  -  0.06    9.10    4.34     2.15  852
  9     2     1.27    1.54    1.36     0.08    9
 10     3     0.82    1.00    0.91     0.05   19
 11     3     0.82    1.00    0.91     0.05   19
 12     2     0.90    1.33    1.08     0.12   17

Compound name: ISO-V

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  2     4     1.59    1.88    1.77     0.12    4
  2     4     1.59    1.88    1.77     0.12    4
  4     5     1.81    2.08    1.94     0.00    2
  5     4     0.82    1.00    0.91     0.00    2
  6     5     0.18    1.09    0.66     0.45    4
  6     5     0.18    1.09    0.66     0.45    4
  7     5     1.27    1.30    1.28     0.00    2
  8     5     0.82    0.97    0.88     0.05    6
  9     5     0.82    0.97    0.88     0.05    6
 10     1     3.65    3.65    3.65     0.00    1
        0  -  0.06    9.10    4.34     2.15  852
 11     5     0.92    0.93    0.93     0.00    2
 12     5     1.17    1.30    1.23     0.00    2
Minimum number of database prototypes for predictions: 1
Should the comparison of spectra be written to a file? N
Resonance value: 1.79
Resonance value: 1.88
Resonance value: 2.08
Resonance value: 1
Resonance value: 1
Resonance value: 0.18
Resonance value: 1.3
Resonance value: 0.91
Resonance value: 0.83
Resonance value: 0.94
Resonance value: 
Correlating:
.....
NUMCPDS:= 5


      KEY
LABEL   ACTUAL NAME

*1      ISO-I
*2      ISO-II
*3      ISO-III
*4      ISO-IV
*5      ISO-V



         COMPARISON OF OBSERVED AND PREDICTED SPECTRA, RES(node,shell) 

LINE    OBS        *1           *2           *3           *4           *5      
   1     2.08   1.92( 2,2)   4.74( 7,1)   4.74( 7,1)   1.92( 2,2)   1.94( 4,5)
   2     1.88   1.92( 2,2)   4.74( 5,1)   4.74( 5,1)   1.92( 2,2)   1.77( 2,4)
   3     1.79   1.36(10,2)   3.65(11,1)   3.65(11,1)   1.36( 9,2)   1.77( 2,4)
   4     1.30   1.08( 9,2)   2.19( 4,2)   2.19( 4,2)   1.32( 1,2)   1.28( 7,5)
   5     1.00   0.99( 1,2)   1.12(12,3)   1.12(12,3)   1.08(12,2)   1.23(12,5)
   6     1.00   0.93( 7,3)   1.08(10,2)   1.08(10,2)   1.08( 7,2)   0.93(11,5)
   7     0.93   0.91(12,3)   1.08( 9,2)   1.08( 9,2)   0.91(11,3)   0.91( 5,4)
   8     0.91   0.91(11,3)   1.08( 8,2)   1.08( 8,2)   0.91(10,3)   0.88( 9,5)
   9     0.82   0.51( 6,2)   0.51( 6,2)   0.51( 6,2)   0.51( 6,2)   0.88( 8,5)
  10     0.18   0.51( 6,2)   0.51( 6,2)   0.51( 6,2)   0.51( 6,2)   0.66( 6,5)
  11            4.74( 4,1)   4.74( 1,1)   4.74( 1,1)   4.74( 5,1)   0.66( 6,5)
  12            3.65( 8,1)   4.74( 2,1)   4.74( 2,1)   3.65( 8,1)   3.65(10,1)




        RESULTS OF SCORING FUNCTIONS

COMP    SHELL   SUMDEL   SUMSQ     SBEL    SDIS    SANDM
*1      2.30      1.60    0.47    52.70    0.11     0.33
*2      1.80      9.42   19.78    24.83    2.60     0.31
*3      1.80      9.42   19.78    24.83    2.60     0.31
*4      2.20      1.49    0.43    47.19    0.10     0.35
*5      4.70      1.17    0.32   322.66    0.20     0.83

        RANK ORDERING OF SCORING FUNCTIONS
*1          3 =            3        2       2        3
*2          4 =            4        4       4        4
*3          4 =            4        4       4        4
*4          2 =            2        3       1        2
*5          1 =            1        1       3        1

#EX N N
PLEASE TYPE YOUR NAME:H
#RE BHCOR.STR
BHCOR.STR RESTORED
#DEF SUB ISO-VI
(NEW SUBSTRUCTURE)
>R 6;BR 1 2 7 1 3 1 3 1 4 1;J 1 5;DR N
SUBSTRUCTURE ISO-VI:
12
  \
   4--5-6
   |   \|
   |    1   9
   |   / \ /
10-3--2   7
   |      |
  11      8

>ATN 10 O
>CONF A 1 ZERO;CONF A 3 ZERO;CONF A 4 ZERO;CONF A 5 ONE
>DONE
ISO-VI DEFINED
#SA BHCOR.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON BHCOR.STR
#EX N N
PLEASE TYPE YOUR NAME:H
#RE BHCOR.STR
BHCOR.STR RESTORED
#EM
#NMRA
Items for NMR analysis: ISO-V,ISO-VI
Is configurational stereochemistry to be utilised? Y
Atom number 7 lacks a possibly required configuration.
Structure: ISO-VI
Please ensure the missing configurations are not required.
Process this substructure? N
The above prohibit processing of this substructure.

I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HCODE
DATA OUTPUT FILE: N
ISO-V

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

>CH- 4 Assigned Shift?N

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

>CH- 7 Assigned Shift?N

-CH3 8 Assigned Shift?N

-CH3 9 Assigned Shift?N

-OH 10 Assigned Shift?N

-CH3 11 Assigned Shift?N

-CH3 12 Assigned Shift?N

--------


1  structures processed.
#FIX SUB ISO-VI
(OLD SUBSTRUCTURE)
>CONF A 7 ZERO
>DONE
ISO-VI REDEFINED
#SA BHCOR.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON BHCOR.STR
#EM
#NMRA
Items for NMR analysis: ISO-V,ISO-VI
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HCODE
DATA OUTPUT FILE: BHCODE.DAT
ISO-V

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.79
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.88

>CH- 4 Assigned Shift?
Shift value : 2.08

>CH- 5 Assigned Shift?
Shift value : 1

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 1
2nd *H SHIFT ASSIGNED?
2nd shift value : 0.18

>CH- 7 Assigned Shift?
Shift value : 1.3

-CH3 8 Assigned Shift?
Shift value : 0.91

-CH3 9 Assigned Shift?
Shift value : 0.83

-OH 10 Assigned Shift?N

-CH3 11 Assigned Shift?
Shift value : 0.94

-CH3 12 Assigned Shift?
Shift value : 1.17

--------

ISO-VI

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.
I WAS EXPECTING A FLOATING-POINT NUMBER OR A NUMBER
Shift value : 1.59
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.83

>CH- 4 Assigned Shift?
Shift value : 1.81

>CH- 5 Assigned Shift?
Shift value : 0.82

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?1.09
I WAS EXPECTING A WORD
Assigned Shift?
Shift value : 1.09
2nd *H SHIFT ASSIGNED?
2nd shift value : 0.37

>CH- 7 Assigned Shift?
Shift value : 1.27

-CH3 8 Assigned Shift?
Shift value : 0.87

-CH3 9 Assigned Shift?
Shift value : 0.87

-OH 10 Assigned Shift?N

-CH3 11 Assigned Shift?
Shift value : 0.93

-CH3 12 Assigned Shift?
Shift value : 1.3

--------


2  structures processed.
#EX N N
PLEASE TYPE YOUR NAME:H
#RE BHCOR.STR
BHCOR.STR RESTORED
#FIX SUB ISO-VI
(OLD SUBSTRUCTURE)
>CONF A 4 ONE
>DONE
ISO-VI REDEFINED
#EM NMRA
Items for NMR analysis: ISO-VI
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HCODE
DATA OUTPUT FILE: TEMP
ISO-VI

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.59
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.83

>CH- 4 Assigned Shift?
Shift value : 1.81

>CH- 5 Assigned Shift?
Shift value : 0.82

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 1.09809
I WAS EXPECTING A FLOATING-POINT NUMBER OR A NUMBER
Shift value : 1.09
2nd *H SHIFT ASSIGNED?
2nd shift value : 0.37

>CH- 7 Assigned Shift?
Shift value : 1.27

-CH3 8 Assigned Shift?
Shift value : 0.87

-CH3 9 Assigned Shift?
Shift value : 0.87

-OH 10 Assigned Shift?N

-CH3 11 Assigned Shift?
Shift value : 0.93

-CH3 12 Assigned Shift?
Shift value : 1.3

--------


1  structures processed.
#EX N N
PLEASE TYPE YOUR NAME:H
#RE BHCOR.STR
BHCOR.STR RESTORED
#EM NMRA
Items for NMR analysis: ISO-VI
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HCODE
DATA OUTPUT FILE: ISO.DAT
ISO-VI

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.59
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.83

>CH- 4 Assigned Shift?
Shift value : 1.81

>CH- 5 Assigned Shift?
Shift value : 0.82

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 1.09
2nd *H SHIFT ASSIGNED?
2nd shift value : 0.37

>CH- 7 Assigned Shift?
Shift value : 1.27

-CH3 8 Assigned Shift?
Shift value : 0.87

-CH3 9 Assigned Shift?
Shift value : 0.87

-OH 10 Assigned Shift?
Shift value : N
I WAS EXPECTING A FLOATING-POINT NUMBER OR A NUMBER
Shift value : 

-CH3 11 Assigned Shift?
Shift value : 0.93

-CH3 12 Assigned Shift?
Shift value : 1.3

--------


1  structures processed.
#EX N N
PLEASE TYPE YOUR NAME:H
#RE BHCOR.STR
BHCOR.STR RESTORED
#EM NMRA
Items for NMR analysis: ISO-V
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HCODE
DATA OUTPUT FILE: BHCOR.DAT
ISO-V

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.79
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.88

>CH- 4 Assigned Shift?
Shift value : 2.08

>CH- 5 Assigned Shift?
Shift value : 1

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 1
2nd *H SHIFT ASSIGNED?
2nd shift value : 0.18

>CH- 7 Assigned Shift?
Shift value : 1.3

-CH3 8 Assigned Shift?
Shift value : 0.91

-CH3 9 Assigned Shift?
Shift value : 0.83

-OH 10 Assigned Shift?N

-CH3 11 Assigned Shift?
Shift value : 0.94

-CH3 12 Assigned Shift?
Shift value : 1.17

--------


1  structures processed.
#EX N N
PLEASE TYPE YOUR NAME:H
#DEF SUB ALLYL1
(NEW SUBSTRUCTURE)
>CH 4;BO 1 2 2;ATN 4 O;DR
TYPE OF DRAWING:N
SUBSTRUCTURE ALLYL1:
NON-C ATOMS: 4->O
1=2-3-4

>DONE
ALLYL1 DEFINED
#SA DOUBLE.STR
SAVED ON DOUBLE.STR
#DEF SUB ALLYL2
(NEW SUBSTRUCTURE)
>CH 4;BO 1 2 2;ATN 4 N;DONE
ALLYL2 DEFINED
#SA DOUBLE.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON DOUBLE.STR
#DEF SUB ALLYL3
(NEW SUBSTRUCTURE)
>CH 5;BO 1 2 2;ATN 5 O;BO 4 5 2;BR 4 1;DR N
SUBSTRUCTURE ALLYL3:
NON-C ATOMS: 5->O
        6
       /
1=2-3-4
       =
        5

>DONE
ALLYL3 DEFINED
#SA DOUBLE.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON DOUBLE.STR
#DEF SUB ALLYL5
(NEW SUBSTRUCTURE)
>CH 5;BO 1 2 2 4 5 2;BR 4 1;ATN 6 O;BO 4 6 2;DR N
SUBSTRUCTURE ALLYL5:
NON-C ATOMS: 6->O
        6
       =
1=2-3-4
       =
        5

>ER
WHAT TO ERASE:ATOM 1 2 3 4 5 6
>CH 6;BO 1 2 2 5 6 2;ATN 4 O;DR N
SUBSTRUCTURE ALLYL5:
NON-C ATOMS: 4->O
1=2-3-4-5=6

>DONE 
ALLYL5 DEFINED
#SA DOUBLE.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON DOUBLE.STR
#DEF SUB ALLYL5
ALLYL5 IS ALREADY DEFINED AS A SUBSTRUCTURE AND CAN'T BE USED HERE
ERASING ...ALLYL5
NAME:
#SH ST
YOU CURRENTLY HAVE NO STRUCTURES

CURRENT DEFINITIONS:
ATOMS(VALENCES IN PARENTHESES): H(1) C(4) N(3) O(2) S(2) F(1) BR(1)
                                CL(1) I(1)
SUBSTRUCTURES: ALLYL1 ALLYL2 ALLYL3 ALLYL5

AROMATIC TEMPLATES:NONE

MOLECULAR FORMULA IS CURRENTLY NOT DEFINED
#EX N N
PLEASE TYPE YOUR NAME:H
#RE DOUBLE.STR
DOUBLE.STR RESTORED
#DR N ALLYL1;DR A ALLYL1;SH CT ALLYL1

SUBSTRUCTURE ALLYL1:
NON-C ATOMS: 4->O

1=2-3-4

#DEF ISOBUTEN1
ISOBUTEN1 IS NOT AN EXPECTED KEYWORD HERE
ERASING ...ISOBUTEN1
DEFINITION TYPE:SUB ISOBUTEN1
(NEW SUBSTRUCTURE)
>CH 5;BR 4 1 2 1;BO 2 3 2;DR N
SUBSTRUCTURE ISOBUTEN1:
5       1
 \     /
  4-3=2
 /     \
6       7

>BR 4 1;DR N
SUBSTRUCTURE ISOBUTEN1:
1     8
 \    |
  2=3-4-6
 /    |
7     5

>ER ATOM 7 8;BR 4 1 2 1;DR N
SUBSTRUCTURE ISOBUTEN1:
8     7
 \    |
  2=3-4-6
 /    |
1     5

>DONE
ISOBUTEN1 DEFINED
#SA DOUBLE.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON DOUBLE.STR
#DEF SUB ISOBUTEN2
(NEW SUBSTRUCTURE)
>CH 5;BR 2 1;BO 2 3 2 4 5 3;DR N
SUBSTRUCTURE ISOBUTEN2:
1
 \
  2=3-4#5
 /
6

>DONE
ISOBUTEN2 DEFINED
#SA DOUBLE.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON DOUBLE.STR
#DEF SUB ISOBUTEN3
(NEW SUBSTRUCTURE)
>CH 6;BR 5 1 2 1;BO 2 3 2 5 7 2;ATN 4 O 7 O;DR N
SUBSTRUCTURE ISOBUTEN3:
NON-C ATOMS: 4->O, 7->O
1         7
 \       =
  2=3-4-5
 /       \
8         6

>DONE
ISOBUTEN3 DEFINED
#SA DOUBLE.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON DOUBLE.STR
#DEF SUB ISOBUTENE4
(NEW SUBSTRUCTURE)
>CH 4;BO 2 3 2;ATN 4 BR;DR N
SUBSTRUCTURE ISOBUTENE4:
NON-C ATOMS: 4->BR
1-2=3-4

>DONE 
ISOBUTENE4 DEFINED
#SA DOUBLE.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON DOUBLE.STR
#DEF SUB ISOBUTENE5
(NEW SUBSTRUCTURE)
>CH 5;BR 4 1 2 1;BO 2 3 2 4 6 2;ATN 6 O;DR N
SUBSTRUCTURE ISOBUTENE5:
NON-C ATOMS: 6->O
5       1
 \     /
  4-3=2
 =     \
6       7

>DONE
ISOBUTENE5 DEFINED
#SA DOUBLE.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON DOUBLE.STR
#DEF SUB ISOBUTENE6
(NEW SUBSTRUCTURE)
>CH 5;BR 2 1;BO 2 3 2 4 5 2;ATN 5 O;DR N
SUBSTRUCTURE ISOBUTENE6:
NON-C ATOMS: 5->O
1
 \
  2=3-4=5
 /
6

>DONE
ISOBUTENE6 DEFINED
#SA DOUBLE.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON DOUBLE.STR
#DEF SUB ISOBUTENE7
(NEW SUBSTRUCTURE)
>CH 6;BR 4 1 2 1; BO 2 3 2 4 7 2;ATN 5 O 7 O;DR N
SUBSTRUCTURE ISOBUTENE7:
NON-C ATOMS: 5->O, 7->O
1     7
 \    =
  2=3-4
 /     \
8       5
         \
          6

>DONE
ISOBUTENE7 DEFINED
#SA DOUBLE.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON DOUBLE.STR
#DEF SUB ISOBUTENE8
(NEW SUBSTRUCTURE)
>CH 5;BR 4 1 2 1;BO 2 3 2 4 5 2;ATN 5 O 6 CL;DR N
SUBSTRUCTURE ISOBUTENE8:
NON-C ATOMS: 5->O, 6->CL
6       1
 \     /
  4-3=2
 =     \
5       7

>DONE
ISOBUTENE8 DEFINED
#SA DOUBLE.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON DOUBLE.STR
#SH ST
YOU CURRENTLY HAVE NO STRUCTURES

CURRENT DEFINITIONS:
ATOMS(VALENCES IN PARENTHESES): H(1) C(4) N(3) O(2) S(2) F(1) BR(1)
                                CL(1) I(1) SO2(2) SO(2) PO(3) P(3)
                                NO2(1) NO(3) D(1) O_(1) N+(4)
SUBSTRUCTURES: ALLYL1 ALLYL2 ALLYL3 ALLYL4 ALLYL5 ALLYL6 ALLYL7 ALLYL8
               ALLYL9 ALLYL11 ALLYL12 ALLYL10 ISOBUTEN1 ISOBUTEN2
               ISOBUTEN3 ISOBUTENE4 ISOBUTENE5 ISOBUTENE6 ISOBUTENE7
               ISOBUTENE8

AROMATIC TEMPLATES:NONE

MOLECULAR FORMULA IS CURRENTLY NOT DEFINED
#EX N N
PLEASE TYPE YOUR NAME:H
#RE DOUBLE.STR
DOUBLE.STR RESTORED
#FIX SUB BUTADIENS4-TRANS
(OLD SUBSTRUCTURE)
>DR N
SUBSTRUCTURE BUTADIENS4-TRANS:(CONFIGURATIONS NOT INDICATED)
         8
         |
4=3-2=1--5-7
         |
         6

>SH

SUBSTRUCTURE BUTADIENS4-TRANS:

ATOM# TYPE NEIGHBORS    CONFIG
  1     C    2  2  5    '0'    
  2     C    1  1  3    '0'    
  3     C    4  4  2
  4     C    3  3
  5     C    8  7  1  6
  6     C    5
  7     C    5
  8     C    5

>CONF A 5 ZERO
>DON
BUTADIENS4-TRANS REDEFINED
#SA DOUBLE.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON DOUBLE.STR
#FIX SUB BUTADIENS4-CIS
(OLD SUBSTRUCTURE)
>CONF A 5 ZERO;DONE
BUTADIENS4-CIS REDEFINED
#SA DOUBLE.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON DOUBLE.STR
#EM NMRA
Items for NMR analysis: ISOBUTEN1,ISOBUTEN2,ISOBUTEN3,ISOBUTENE4,ISOBUTENE5,
...ISOBUTENE6,ISOBUTENE7,ISOBUTENE8,2-BUTENE-CIS,2-BUTENE-TRANS,2-BUTENES2-TRANS,
...2-BUTENES3-TRANS,2-BUTENES3-CIS,2-BUTENES5-TRANS,2-BUTENES5-CIS,2-BUTENES7-TRANS,
...2-BUTENES7-CIS,BUTADIEN1-TRANS,BUTADIENS-1-CIS,BUTADIENS2-TRANS,BUTADIENS4-TRANS,
...BUTADIENS4-CIS
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : DOUBLE.DA1
DATA OUTPUT FILE: DOUBLE.DA1
ISOBUTEN1

-CH3 1 Assigned Shift?
Shift value : 1.62

-CH= 3 Assigned Shift?
Shift value : 5.13

-CH3 5 Assigned Shift?N

-CH3 6 Assigned Shift?N

-CH3 7 Assigned Shift?N

-CH3 8 Assigned Shift?
Shift value : 1.68

--------

ISOBUTEN2

-CH3 1 Assigned Shift?
Shift value : 1.8

-CH= 3 Assigned Shift?
Shift value : 5.17

HC#  5 Assigned Shift?N

-CH3 6 Assigned Shift?
Shift value : 1.88

--------

ISOBUTEN3

-CH3 1 Assigned Shift?
Shift value : 1.65

-CH= 3 Assigned Shift?
Shift value : 6.79

-CH3 6 Assigned Shift?N

-CH3 8 Assigned Shift?
Shift value : 1.65

--------

ISOBUTENE4

-CH3 1 Assigned Shift?
Shift value : 1.75

-CH= 2 Assigned Shift?N

-CH= 3 Assigned Shift?N

--------

ISOBUTENE5

-CH3 1 Assigned Shift?
Shift value : 1.86

-CH= 3 Assigned Shift?
Shift value : 5.97

-CH3 5 Assigned Shift?N

-CH3 7 Assigned Shift?
Shift value : 2.06

--------

ISOBUTENE6

-CH3 1 Assigned Shift?
Shift value : 1.91

-CH= 3 Assigned Shift?
Shift value : 5.63

-CH= 4 Assigned Shift?
Shift value : 

-CH3 6 Assigned Shift?
Shift value : 2.11

--------

ISOBUTENE7

-CH3 1 Assigned Shift?
Shift value : 1.84

-CH= 3 Assigned Shift?
Shift value : 5.62

-CH3 6 Assigned Shift?N

-CH3 8 Assigned Shift?
Shift value : 2.12

--------

ISOBUTENE8

-CH3 1 Assigned Shift?
Shift value : 1.97

-CH= 3 Assigned Shift?
Shift value : 6.01

-CH3 7 Assigned Shift?
Shift value : 2.12

--------

2-BUTENE-CIS

-CH3 1 Assigned Shift?
Shift value : 1.54

-CH= 2 Assigned Shift?
Shift value : 5.37

-CH= 3 Assigned Shift?N

-CH3 4 Assigned Shift?N

--------

2-BUTENE-TRANS

-CH3 1 Assigned Shift?
Shift value : 1.58

-CH= 2 Assigned Shift?
Shift value : 5.55

-CH= 3 Assigned Shift?N

-CH3 4 Assigned Shift?N

--------

2-BUTENES2-TRANS

-CH3 1 Assigned Shift?
Shift value : 1.69

-CH= 3 Assigned Shift?
Shift value : 6.34

-CH3 4 Assigned Shift?
Shift value : 1.89

-CH3 5 Assigned Shift?N

--------

2-BUTENES3-TRANS

-CH3 1 Assigned Shift?
Shift value : 2

-CH= 3 Assigned Shift?
Shift value : 5.5

-CH3 4 Assigned Shift?
Shift value : 1.57

-C*H= 6 Assigned Shift?N

-C*H= 7 Assigned Shift?N

-C*H= 8 Assigned Shift?N

-C*H= 9 Assigned Shift?N

-C*H= 10 Assigned Shift?N

--------

2-BUTENES3-CIS

-CH3 1 Assigned Shift?
Shift value : 2

-CH= 3 Assigned Shift?
Shift value : 5.64

-CH3 4 Assigned Shift?
Shift value : 1.78

-C*H= 6 Assigned Shift?N

-C*H= 7 Assigned Shift?N

-C*H= 8 Assigned Shift?N

-C*H= 9 Assigned Shift?N

-C*H= 10 Assigned Shift?N

--------

2-BUTENES5-TRANS

-CH3 1 Assigned Shift?
Shift value : 2.07

-CH= 3 Assigned Shift?
Shift value : 5.47

-CH3 4 Assigned Shift?
Shift value : 1.7

--------

2-BUTENES5-CIS

-CH3 1 Assigned Shift?
Shift value : 2.02

-CH= 3 Assigned Shift?
Shift value : 5.6

-CH3 4 Assigned Shift?
Shift value : 1.65

--------

2-BUTENES7-TRANS

-CH3 1 Assigned Shift?
Shift value : 2.14

-CH= 3 Assigned Shift?
Shift value : 7.18

-CH3 4 Assigned Shift?
Shift value : 1.98

--------

2-BUTENES7-CIS

-CH3 1 Assigned Shift?
Shift value : 2.18

-CH= 3 Assigned Shift?
Shift value : 6.1

-CH3 4 Assigned Shift?
Shift value : 2.02

--------

BUTADIEN1-TRANS

-CH= 1 Assigned Shift?
Shift value : 5.61

-CH= 2 Assigned Shift?
Shift value : 5.98

-CH= 3 Assigned Shift?
Shift value : 6.21

CH2= 4 

   2   H      2   H      2   H
    \ /        \ /        \ /
     C          C          C
     =          =          =
     =          =          =
     C          C          C
    / \        / \        / \
  *H   H      H   H*    *H   H*

    ONE        ZERO   BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 4.86
2nd *H SHIFT ASSIGNED?
2nd shift value : 4.98

-CH3 5 Assigned Shift?
Shift value : 1.71

--------

BUTADIENS-1-CIS

-CH= 1 Assigned Shift?
Shift value : 5.45

-CH= 2 Assigned Shift?
Shift value : 5.96

-CH= 3 Assigned Shift?
Shift value : 6.59

CH2= 4 

   2   H      2   H      2   H
    \ /        \ /        \ /
     C          C          C
     =          =          =
     =          =          =
     C          C          C
    / \        / \        / \
  *H   H      H   H*    *H   H*

    ONE        ZERO   BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 5.03
2nd *H SHIFT ASSIGNED?
2nd shift value : 5.11

-CH3 5 Assigned Shift?
Shift value : 1.72

--------

BUTADIENS2-TRANS

-CH= 1 Assigned Shift?
Shift value : 5.91

-CH= 2 Assigned Shift?
Shift value : 7.35

-CH= 3 Assigned Shift?
Shift value : 6.48

CH2= 4 

   2   H      2   H      2   H
    \ /        \ /        \ /
     C          C          C
     =          =          =
     =          =          =
     C          C          C
    / \        / \        / \
  *H   H      H   H*    *H   H*

    ONE        ZERO   BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 5.53
2nd *H SHIFT ASSIGNED?
2nd shift value : 5.65

-OH 7 Assigned Shift?N

--------

BUTADIENS4-TRANS

-CH= 1 Assigned Shift?
Shift value : 6.48

-CH= 2 Assigned Shift?
Shift value : 5.91

-CH= 3 Assigned Shift?
Shift value : 6.2

CH2= 4 

   2   H      2   H      2   H
    \ /        \ /        \ /
     C          C          C
     =          =          =
     =          =          =
     C          C          C
    / \        / \        / \
  *H   H      H   H*    *H   H*

    ONE        ZERO   BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 4.89
2nd *H SHIFT ASSIGNED?
2nd shift value : 5.03

-CH3 6 Assigned Shift?N

-CH3 7 Assigned Shift?N

-CH3 8 Assigned Shift?N

--------

BUTADIENS4-CIS

-CH= 1 Assigned Shift?
Shift value : 5.32

-CH= 2 Assigned Shift?
Shift value : 5.76

-CH= 3 Assigned Shift?
Shift value : 6.78

CH2= 4 

   2   H      2   H      2   H
    \ /        \ /        \ /
     C          C          C
     =          =          =
     =          =          =
     C          C          C
    / \        / \        / \
  *H   H      H   H*    *H   H*

    ONE        ZERO   BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 5.01
2nd *H SHIFT ASSIGNED?
2nd shift value : 5.03

-CH3 6 Assigned Shift?N

-CH3 7 Assigned Shift?N

-CH3 8 Assigned Shift?N

--------


22  structures processed.
#FIX SUB ISOBUTENE4
(OLD SUBSTRUCTURE)
>DR N
SUBSTRUCTURE ISOBUTENE4:(CONFIGURATIONS NOT INDICATED)
NON-C ATOMS: 4->BR
1-2=3-4

>ATN 4 C;BR 2 1;ATN 4 BR;PRO D 2 3
 5       4
  \     /
   2===3
  /     \
 1       
CIS-5,4
 5       
  \     /
   2===3
  /     \
 1       4
TRANS-5,4
CURRENTLY DEFINED TRANS-5,4
>CONF D 2 3 5 4 TRANS
>DONE
ISOBUTENE4 REDEFINED
#SA DOUBLE.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON DOUBLE.STR
#FIX SUB 2-BUTENE2-TRANS
2-BUTENE2-TRANS HASN'T BEEN DEFINED YET
ERASING ...2-BUTENE2-TRANS
NAME:2-BUTENES2-TRANS
(OLD SUBSTRUCTURE)
>DR N
SUBSTRUCTURE 2-BUTENES2-TRANS:(CONFIGURATIONS NOT INDICATED)
1
 \
  2=3-4
 /
5

>BR 5 1;BO 5 6 2;ATN 6 O;PRO D 2 3
 5       4
  \     /
   2===3
  /     \
 1       
CIS-5,4
 5       
  \     /
   2===3
  /     \
 1       4
TRANS-5,4
CURRENTLY DEFINED CIS-5,4
>CONF D 2 3 5 4 CIS
>DONE
2-BUTENES2-TRANS REDEFINED
#SA DOUBLE.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?: Y
SAVED ON DOUBLE.STR
#EM NMRA
Items for NMR analysis: ISOBUTENE4,2-BUTENES2-TRANS
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI HCODE
DATA OUTPUT FILE: DOUBLE.ERR
ISOBUTENE4

-CH3 1 Assigned Shift?
Shift value : 1.75

-CH= 3 Assigned Shift?
Shift value : 5.78

-CH3 5 Assigned Shift?
Shift value : 1.75

--------

2-BUTENES2-TRANS

-CH3 1 Assigned Shift?
Shift value : 1.69

-CH= 3 Assigned Shift?
Shift value : 6.34

-CH3 4 Assigned Shift?
Shift value : 1.89

-CH= 5 Assigned Shift?
Shift value : 9.34

--------


2  structures processed.
#EX N N
PLEASE TYPE YOUR NAME:roissel/19189-190-a/////20-01-82
#sear mylib diene.08a
SUBSTRUCTURE TO BE RETRIEVED:dien
DIEN DEFINED
#de molform c 23 h 34 o 2
MOLECULAR FORMULA DEFINED
#cons dien ex 1
.
1 CASE WAS OBTAINED
#gen
#.
1 STRUCTURE WAS GENERATED
TRANSFERRING CONTROL TO STRCHK...
#stereo
ITEMS FOR STEREO ANALYSIS (OR CARRIAGE RETURN FOR ENTIRE LIST):

ST>genst
CONSTRAINT? s dien ex 1
ABS OR REL?( DEFAULT IS REL): abs
CONSTRAINT? 
 S#1: 512/2 

1 STRUCTURES SURVIVED WITH 2 STEREOISOMERS
#draw
TYPE OF DRAWING:n
ITEMS TO BE DRAWN:
#draw n
ITEMS TO BE DRAWN:#1

#1:(CONFIGURATIONS NOT INDICATED)
NON-C ATOMS: 24->O, 25->O

         8   7
        / \ / \
       9  11   6-24
     1 |   |   |
  14-9-20 21   5
  /  |  \ /|\ /
15   |  22 3 10
  =  |   |
  16-1-423=25
   | 8\ /
 2-13  17
   =
  12
   |
   1

#showst list
SHOWST IS NOT AN EXPECTED KEYWORD HERE
ERASING ...SHOWST LIST
#stereo
ITEMS FOR STEREO ANALYSIS (OR CARRIAGE RETURN FOR ENTIRE LIST):

ST>showst list
NOTHING TO SHOW WHEN PROCESSING A LIST
LIST IS NOT AN EXPECTED KEYWORD HERE
ERASING ...LIST
ST>?
COUNTST GENST PRUNST DONE
ST>done
#stereo
ITEMS FOR STEREO ANALYSIS (OR CARRIAGE RETURN FOR ENTIRE LIST):#1
 S#: 2
2 STEREOISOMERS WERE GENERATED
ST>showst
SHOW WHAT: list
520C 648C 
ST>showst configuration
CONFIGURATION IS NOT AN EXPECTED KEYWORD HERE
ERASING ...CONFIGURATION
SHOW WHAT: ?
CONFIGS SYMGROUP EQUIVATOMS LIST
SHOW WHAT: configs
STEREOISOMER NUMBER: 520c
I WAS EXPECTING A NUMBER
STEREOISOMER NUMBER: 520

6:0  11:0  18:0  19:1  20:0  21:0  22:0  12:TRANS 1,16  15:CIS 14,18  
ST>showst configs 648

6:0  11:0  18:0  19:1  20:0  21:0  22:0  12:CIS 1,16  15:CIS 14,18  
ST>sdraw
KIND OF DRAWING: segment
HOW LONG? 4
LIST ATOM NUMBERS: 16 13 12 1

STEREOISOMER NUMBER: 520
    2   
    !   
16-13=12--1
       !
       H
STEREOISOMER NUMBER: 648
    2  H
    !  !
16-13=12--1
        
        
STEREOISOMER NUMBER: 

ST>done
#nmranalyze
Items for NMR analysis: 520 648
I'LL USE 1 INSTEAD OF 520
I'LL USE 1 INSTEAD OF 648
Is configurational stereochemistry to be utilised? y

Select format(s) of output
>short
>correlate
>done

C13 Library file: ranlib

Compound name: #1-stereoisomer-1

NODE  MULT  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
 23     s     2     206.9   211.0   208.5     1.7      7
 22     d     2      63.7    65.0    64.4     0.6      4
 21     s     2      35.1    36.0    35.5     0.4      4
 20     d     2      36.0    37.4    36.7     0.4      7
 19     d     2      56.3    56.3    56.3     0.0      1
              1      26.7    59.7    50.1     6.6   1002
 18     s     1      34.8    54.9    41.7     4.6    238
 17     t     2      50.4    50.4    50.4     0.0      2
 16     s     1     133.6   161.2   140.9     8.0     10
 15     d     1     124.5   155.9   136.5     7.8     10
 14     t     3      32.3    32.3    32.3     0.0      1
              2      30.9    35.3    33.3     1.7      5
 13     s     1     127.3   138.3   129.0     3.5      9
 12     d     1     137.3   139.8   138.5     0.6      9
 11     d     2      35.1    43.1    38.6     2.6     36
 10     t     2      25.2    42.5    37.6     3.0    350
  9     t     2      19.7    33.2    30.7     2.4    146
  8     t     3      26.3    27.7    27.1     0.5     15
  7     t     3      32.2    34.4    33.4     0.4     15
  6     d     4      66.1    67.1    66.7     0.2     15
  5     t     3      27.8    28.7    27.9     0.2     15
  4     q     2       9.6    32.4    19.9     4.7    234
  3     q     3      11.1    12.1    11.8     0.5      4
  2     q     2      11.8    20.3    13.0     2.5     11
  1     q     3      11.0    14.6    14.0     1.1      9

Compound name: #1-stereoisomer-2

NODE  MULT  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
 23     s     2     206.9   211.0   208.5     1.7      7
 22     d     2      63.7    65.0    64.4     0.6      4
 21     s     2      35.1    36.0    35.5     0.4      4
 20     d     2      36.0    37.4    36.7     0.4      7
 19     d     2      56.3    56.3    56.3     0.0      1
              1      26.7    59.7    50.1     6.6   1002
 18     s     1      34.8    54.9    41.7     4.6    238
 17     t     2      50.4    50.4    50.4     0.0      2
 16     s     1     133.6   161.2   140.9     8.0     10
 15     d     1     124.5   155.9   136.5     7.8     10
 14     t     3      32.3    32.3    32.3     0.0      1
              2      30.9    35.3    33.3     1.7      5
 13     s     1     126.4   127.3   126.8     0.3     13
 12     d     1     137.7   141.7   140.1     0.9     13
 11     d     2      35.1    43.1    38.6     2.6     36
 10     t     2      25.2    42.5    37.6     3.0    350
  9     t     2      19.7    33.2    30.7     2.4    146
  8     t     3      26.3    27.7    27.1     0.5     15
  7     t     3      32.2    34.4    33.4     0.4     15
  6     d     4      66.1    67.1    66.7     0.2     15
  5     t     3      27.8    28.7    27.9     0.2     15
  4     q     2       9.6    32.4    19.9     4.7    234
  3     q     3      11.1    12.1    11.8     0.5      4
  2     q     2      12.5    20.3    17.4     3.3      8
  1     q     3      15.8    15.8    15.8     0.0      1
              2      11.0    16.1    14.2     1.0     35
Minimum number of database prototypes for predictions: 1
Ordering option: sdis2min
Should the comparison of spectra be written to a file? n
Are observed resonances and multiplicities on file? n

Base for resonance shifts: tms
Resonance value: 23.2 q
Resonance value: 13.9 q
Resonance value: 15.0 q
Resonance value: 17.8 q
Resonance value: 34.7 q
Resonance value: 
Correlating:
..
All 2 compounds are incompatable with the observed spectrum.
If it is your observed spectrum which is in error,  you should
immediately run <CRANDELL>CORR responding to the prompts as you did
previously. This time, however, please be sure there are no errors
in your observed spectrum.
#<crandell>corr
<CRANDELL>CORR IS NOT AN EXPECTED KEYWORD HERE
#nmranalyze
Items for NMR analysis: 1
Is configurational stereochemistry to be utilised? y

Select format(s) of output
>correlate
>
>?
DIAGNOSTIC SHORT LISPFILE ASSIGNFILE CORRELATE DATAFILE DONE
>done

C13 Library file: ranlib
#1-stereoisomer-1 processed.
#1-stereoisomer-2 processed.
Minimum number of database prototypes for predictions: 1
Ordering option: sdis2min
Should the comparison of spectra be written to a file? n
Are observed resonances and multiplicities on file? n

Base for resonance shifts: tms
Resonance value: 23.2 q
Resonance value: 13.9 q
Resonance value: 15.0 q
Resonance value: 17.8 q
Resonance value: 34.7 t
Resonance value: 31.3 t
Resonance value: 36.7 t
Resonance value: 26.7 t
Resonance value: 26.8 t
Resonance value: 55.9 t
Resonance value: 30.6 t
Resonance value: 71.5 d
Resonance value: 43.1 d
Resonance value: 35.8 d
Resonance value: 53.1 d
Resonance value: 57.1 d
Resonance value: 124.9 d
Resonance value: 121.0 d
Resonance value: 34.3 s
Resonance value: 211.3 s
Resonance value: 49.7 s
Resonance value: 154.3 s
Resonance value: 131.1 s
Resonance value: 
Correlating:
..


      KEY
LABEL ACTUAL NAME
OBS   OBSERVED SPECTRUM
*1      #1-stereoisomer-1
*2      #1-stereoisomer-2



      COMPARISON OF OBSERVED AND PREDICTED SPECTRA, RES(mult,node,shell)
LINE     OBS       *1             *2         
   1  211.3(s)  208.5(s,23,2)  208.5(s,23,2)
   2  154.3(s)  140.9(s,16,1)  140.9(s,16,1)
   3  131.1(s)  129.0(s,13,1)  126.8(s,13,1)
   4  124.9(d)  138.5(d,12,1)  140.1(d,12,1)
   5  121.0(d)  136.5(d,15,1)  136.5(d,15,1)
   6   71.5(d)   66.7(d,6,4)    66.7(d,6,4) 
   7   57.1(d)   64.3(d,22,2)   64.3(d,22,2)
   8   55.9(t)   50.4(t,17,2)   50.4(t,17,2)
   9   53.1(d)   56.3(d,19,2)   56.3(d,19,2)
  10   49.7(s)   41.7(s,18,1)   41.7(s,18,1)
  11   43.1(d)   38.6(d,11,2)   38.6(d,11,2)
  12   36.7(t)   37.6(t,10,2)   37.6(t,10,2)
  13   35.8(d)   36.7(d,20,2)   36.7(d,20,2)
  14   34.7(t)   33.4(t,7,3)    33.4(t,7,3) 
  15   34.3(s)   35.5(s,21,2)   35.5(s,21,2)
  16   31.3(t)   32.3(t,14,3)   32.3(t,14,3)
  17   30.6(t)   30.7(t,9,2)    30.7(t,9,2) 
  18   26.8(t)   27.9(t,5,3)    27.9(t,5,3) 
  19   26.7(t)   27.1(t,8,3)    27.1(t,8,3) 
  20   23.2(q)   19.9(q,4,2)    19.9(q,4,2) 
  21   17.8(q)   13.0(q,2,2)    17.4(q,2,2) 
  22   15.0(q)   14.0(q,1,3)    15.8(q,1,3) 
  23   13.9(q)   11.8(q,3,3)    11.8(q,3,3) 




      RESULTS OF SCORING FUNCTIONS
COMP   SHELL  SUMDEL   SUMSQ     SBEL    SDIS2   SANDM
*1      2.1    98.7   864.4      26.7   138.9     0.9
*2      2.1    97.9   901.3      28.8   140.6     0.9

      RANK ORDERING OF SCORING FUNCTIONS
*1         1 =            1         2       1   1
*2         2 =            2         1       2   1

#ex
DO YOU WANT TO SAVE YOUR SESSION ON FILE?:n
DO YOU WANT TO SAVE THE RECORDING OF YOUR SESSION ON YOUR OWN FILE?:n
PLEASE TYPE YOUR NAME:h
#deF SUB ALDEHYD1
(NEW SUBSTRUCTURE)
>CH 3;BO 1 2 2;ATN 1 O;DR
TYPE OF DRAWING:N
SUBSTRUCTURE ALDEHYD1:
NON-C ATOMS: 1->O
1=2-3

>DONE
ALDEHYD1 DEFINED
#SA GENPRT.STR
SAVED ON GENPRT.STR
#DEF SUB ALDEHYD2
(NEW SUBSTRUCTURE)
>CH 5;BO 1 2 2;ATN 1 O;DR N
SUBSTRUCTURE ALDEHYD2:
NON-C ATOMS: 1->O
1=2-3-4-5

>DONE
ALDEHYD2 DEFINED
#SA ALDEHYD3
INCORRECT FORMAT FOR FILE NAME - TYPE ? FOR HELP
ERASING ...ALDEHYD3
FILE NAME:SUB ALDEHYD3
SAVED ON SUB
ALDEHYD3 IS NOT AN EXPECTED KEYWORD HERE
ERASING ...ALDEHYD3
#SA GENPRT.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON GENPRT.STR
#DEF SUB ALDEHYD3
(NEW SUBSTRUCTURE)
>CH 5;BO 1 2 2 3 4 2;ATN 1 O;PRO D 3 4
 2       5
  \     /
   3===4
CIS-2,5
 2       
  \     /
   3===4
  /     \
        5
TRANS-2,5
CONFIGURATION CURRENTLY UNDEFINED
>CONF D 3 4 2 5 TRANS
>DR N
SUBSTRUCTURE ALDEHYD3:(CONFIGURATIONS NOT INDICATED)
NON-C ATOMS: 1->O
1=2-3=4-5

>DONE
ALDEHYD3 DEFINED
#SA GENPRT.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON GENPRT.STR
#DEF SUB ALDEHYD4
(NEW SUBSTRUCTURE)
>CH 8;BO 1 2 2 3 4 2 5 6 2 7 8 2;J 3 8;ART 3 A 4 A 5 A 6 A 7 A 8 A;BR 6 1;
>ATN 9 O
>DR N
SUBSTRUCTURE ALDEHYD4:(ARTYPES NOT INDICATED)
NON-C ATOMS: 9->O
      4-5
     =   =
1=2-3     6-9
     \   /
      8=7

>ATN 1 O 9 CL
>DR N
SUBSTRUCTURE ALDEHYD4:(ARTYPES NOT INDICATED)
NON-C ATOMS: 1->O, 9->CL
      4-5
     =   =
1=2-3     6-9
     \   /
      8=7

>DONE
ALDEHYD4 DEFINED
#SA GENPRT.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON GENPRT.STR
#DEF SUB ALDEHYD5
(NEW SUBSTRUCTURE)
>CH 8;BO 1 2 2 3 4 2 5 6 2 7 8 2;J 3 8;ART 3 A 4 A 5 A 6 A 7 A 8 A;DR N
SUBSTRUCTURE ALDEHYD5:(ARTYPES NOT INDICATED)
      8=7
     /   \
1=2-3     6
     =   =
      4-5

>ATN 1 O
>DONE
ALDEHYD5 DEFINED
#SA GENPRT.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON GENPRT.STR
#DEF SUB ALDEHYD6
(NEW SUBSTRUCTURE)
>CH 8;BO 1 2 2 3 4 2 5 6 2 7 8 2;J 3 8;ART 3 A 4 A 5 A 6 A 7 A 8 A;BR 6 2;
>ATN 1 O 9 O;DR N
SUBSTRUCTURE ALDEHYD6:(ARTYPES NOT INDICATED)
NON-C ATOMS: 1->O, 9->O
       5-4
      =   =
10-9-6     3-2=1
      \   /
       7=8

>DONE
ALDEHYD6 DEFINED
#SA GENPRT.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON GENPRT.STR
#DEF SUB ALDEHYD7
(NEW SUBSTRUCTURE)
>CH 8;BO 1 2 2 3 4 2 5 6 2 7 8 2;J 3 8;BR 5 2 6 1;ATN 1 O 9 O 11 O;
>ART 3 A 4 A 5 A 6 A 7 A 8 A
>DR N
SUBSTRUCTURE ALDEHYD7:(ARTYPES NOT INDICATED)
NON-C ATOMS: 1->O, 9->O, 11->O
          11
         /
     7--6
    =   =
   =    =
  8-3=4-5
   /     \
1=2       9
           \
            10

>DONE
ALDEHYD7 DEFINED
#SA GENPRT.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON GENPRT.STR
#DEF SUB ALDEHYD8
(NEW SUBSTRUCTURE)
>CH 8;BO 1 2 2 3 4 2 5 6 2 7 8 2;J 3 8;BR 6 2 9 1;ATN 1 O 9 N;ART 3 A 4 A 5 A 6 A 7 A 8 A
>DR N
SUBSTRUCTURE ALDEHYD8:(ARTYPES NOT INDICATED)
NON-C ATOMS: 1->O, 9->N
10      7=8
  \    /   \
   9--6     3-2=1
  /    =   =
11      5-4

>SH

SUBSTRUCTURE ALDEHYD8:

ATOM# TYPE NEIGHBORS    ARTYPE
  1     O    2  2
  2     C    1  1  3
  3     C    8  4  4  2  AROM 
  4     C    3  3  5     AROM 
  5     C    6  6  4     AROM 
  6     C    9  5  5  7  AROM 
  7     C    8  8  6     AROM 
  8     C    3  7  7     AROM 
  9     N   11  6 10
 10     C    9
 11     C    9

>DONE
ALDEHYD8 DEFINED
#SA GENPRT.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON GENPRT.STR
#EM NMRA
Items for NMR analysis: ALDEHYD1,ALDEHYD2,ALDEHYD3,ALDEHYD4,ALDEHYD5,ALDEHYD6,
...ALDEHYD7,ALDEHYD8
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HCODE
DATA OUTPUT FILE: GENPRT.DAT
ALDEHYD1

-CH= 2 Assigned Shift?
Shift value : 9.8

-CH3 3 Assigned Shift?
Shift value : 2.2

--------

ALDEHYD2

-CH= 2 Assigned Shift?
Shift value : 9.74

-CH2- 3 

      H*          H           H*
      |           |           |
   4>>C<<2     4>>C<<2     4>>C<<2
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 2.42

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 1.67

-CH3 5 Assigned Shift?
Shift value : 

--------

ALDEHYD3

-CH= 2 Assigned Shift?
Shift value : 9.48

-CH= 3 Assigned Shift?
Shift value : 6.13

-CH= 4 Assigned Shift?
Shift value : 6.13

-CH3 5 Assigned Shift?
Shift value : 2.03

--------

ALDEHYD4

-CH= 2 Assigned Shift?
Shift value : 9.97

-C*H= 4 Assigned Shift?
Shift value : 7.75

-C*H= 5 Assigned Shift?
Shift value : 7.5

-C*H= 7 Assigned Shift?N

-C*H= 8 Assigned Shift?N

--------

ALDEHYD5

-CH= 2 Assigned Shift?
Shift value : 10.0

-C*H= 4 Assigned Shift?N

-C*H= 5 Assigned Shift?N

-C*H= 6 Assigned Shift?N

-C*H= 7 Assigned Shift?N

-C*H= 8 Assigned Shift?N

--------

ALDEHYD6

-CH= 2 Assigned Shift?
Shift value : 9.87

-C*H= 4 Assigned Shift?
Shift value : 7.02

-C*H= 5 Assigned Shift?
Shift value : 7.83

-C*H= 7 Assigned Shift?N

-C*H= 8 Assigned Shift?N

-CH3 10 Assigned Shift?
Shift value : 3.87

--------

ALDEHYD7

-CH= 2 Assigned Shift?
Shift value : 7.40

-C*H= 4 Assigned Shift?
Shift value : 9.78

-C*H= 7 Assigned Shift?
Shift value : 7.02

-C*H= 8 Assigned Shift?
Shift value : 7.4

-CH3 10 Assigned Shift?
Shift value : 3.93

-OH 11 Assigned Shift?
Shift value : 6.47

--------

ALDEHYD8

-CH= 2 Assigned Shift?
Shift value : 9.70

-C*H= 4 Assigned Shift?
Shift value : 7.71

-C*H= 5 Assigned Shift?
Shift value : 6.69

-C*H= 7 Assigned Shift?N

-C*H= 8 Assigned Shift?N

-CH3 10 Assigned Shift?
Shift value : 3.05

-CH3 11 Assigned Shift?N

--------


8  structures processed.
#EX N N
PLEASE TYPE YOUR NAME:H
#DEF
DEFINITION TYPE:SUB
NAME:GENTEST
(NEW SUBSTRUCTURE)
>CH 4;BR 2 3;ATN 1 O 4 N;BR 2 1 3 1
>DR N
SUBSTRUCTURE GENTEST:
NON-C ATOMS: 1->O, 4->N
       1    9
       |   /
7-6-5--2--3
       |   \
       8    4

>SA GENTST.STR
SA IS NOT AN EXPECTED KEYWORD HERE
ERASING ...SA GENTST.STR
>DONE
GENTEST DEFINED
#SA GENTST.STR
SAVED ON GENTST.STR
#DEF ?
ATOM SUBSTRUCTURE MOLFORM TERMTYPE
DEFINITION TYPE:
#EX N N
PLEASE TYPE YOUR NAME:H
#RE DOUBLE.STR
DOUBLE.STR RESTORED
#EM NMRA
Items for NMR analysis: GDB41,GDB42,GDB43,GDB44,GDB45,GDB46,GDB47,GDB48,
...GDB49,GDB50,GDB51,GDB52,GDB53,GDB54,GDB55,GDB56,GDB57,GDB58,GDB59,GDB60,
...GDB61,GDB63
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HCODS
DATA OUTPUT FILE: DOUBL3.DAT
GDB41

-CH2- 1 

      H*          H           H*
      |           |           |
   6>>C<<2     6>>C<<2     6>>C<<2
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 3.57

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 1.62

-CH2- 3 

      H*          H           H*
      |           |           |
   4>>C<<2     4>>C<<2     4>>C<<2
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 1.62

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 5 

      H*          H           H*
      |           |           |
   6>>C<<4     6>>C<<4     6>>C<<4
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH= 8 Assigned Shift?
Shift value : 6.43

-CH= 9 Assigned Shift?
Shift value : 7.4

-CH= 10 Assigned Shift?N

-CH= 11 Assigned Shift?N

-C*H= 13 Assigned Shift?N

-C*H= 14 Assigned Shift?N

-CH2- 17 

      H*          H           H*
      |           |           |
  18>>C<<16    18>>C<<16    18>>C<<16
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 5.93

-C*H= 20 Assigned Shift?N

--------

GDB42

-CH2- 1 

      H*          H           H*
      |           |           |
  17>>C<<2    17>>C<<2    17>>C<<2
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

>CH- 2 Assigned Shift?
Shift value : 3.5

-CH2- 3 

      H*          H           H*
      |           |           |
   4>>C<<2     4>>C<<2     4>>C<<2
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

>CH- 6 Assigned Shift?N

-CH2- 7 

      H*          H           H*
      |           |           |
   8>>C<<6     8>>C<<6     8>>C<<6
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 8 

      H*          H           H*
      |           |           |
   9>>C<<7     9>>C<<7     9>>C<<7
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

>CH- 10 Assigned Shift?N

-CH2- 11 

      H*          H           H*
      |           |           |
  12>>C<<10    12>>C<<10    12>>C<<10
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 12 

      H*          H           H*
      |           |           |
  13>>C<<11    13>>C<<11    13>>C<<11
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

>CH- 13 Assigned Shift?N

>CH- 14 Assigned Shift?N

-CH2- 15 

      H*          H           H*
      |           |           |
  16>>C<<14    16>>C<<14    16>>C<<14
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH= 16 Assigned Shift?
Shift value : 5.36

>CH- 18 Assigned Shift?N

-CH2- 19 

      H*          H           H*
      |           |           |
  20>>C<<18    20>>C<<18    20>>C<<18
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 20 

      H*          H           H*
      |           |           |
  21>>C<<19    21>>C<<19    21>>C<<19
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 21 

      H*          H           H*
      |           |           |
  22>>C<<20    22>>C<<20    22>>C<<20
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

>CH- 22 Assigned Shift?N

-CH3 23 Assigned Shift?
Shift value : 0.87

-CH3 24 Assigned Shift?N

-CH3 25 Assigned Shift?
Shift value : 0.9

-CH3 26 Assigned Shift?
Shift value : .67

-CH3 27 Assigned Shift?
Shift value : 1

-OH 28 Assigned Shift?N

--------

GDB43
CHANGE CONFIG ON ATOM 1

-CH2- 1 

      H*          H           H*
      |           |           |
   6>>C<<2     6>>C<<2     6>>C<<2
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

>CH- 2 Assigned Shift?
Shift value : 3.92

-CH2- 3 

      H*          H           H*
      |           |           |
   4>>C<<2     4>>C<<2     4>>C<<2
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH= 7 Assigned Shift?N

-CH= 8 Assigned Shift?M
I AM EXPECTING A YES OR NO ANSWER HERE
Assigned Shift?N

>CH- 10 Assigned Shift?N

-CH2- 11 

      H*          H           H*
      |           |           |
  12>>C<<10    12>>C<<10    12>>C<<10
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 12 

      H*          H           H*
      |           |           |
  13>>C<<11    13>>C<<11    13>>C<<11
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

>CH- 13 Assigned Shift?N

-CH2- 15 

      H*          H           H*
      |           |           |
  16>>C<<14    16>>C<<14    16>>C<<14
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 16 

      H*          H           H*
      |           |           |
  17>>C<<15    17>>C<<15    17>>C<<15
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 17 

      H*          H           H*
      |           |           |
  16>>C<<9    16>>C<<9    16>>C<<9
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

>CH- 18 Assigned Shift?N

-CH= 19 Assigned Shift?
Shift value : 5.2

-CH= 20 Assigned Shift?
Shift value : 5.2

>CH- 21 Assigned Shift?N

>CH- 22 Assigned Shift?N

-CH3 23 Assigned Shift?N

-CH3 24 Assigned Shift?N

-CH3 25 Assigned Shift?N

-CH3 26 Assigned Shift?N

-CH3 27 Assigned Shift?
Shift value : 0.57

CH2= 28 

   6   4      6   4      6   4
    \ /        \ /        \ /
     C          C          C
     =          =          =
     =          =          =
     C          C          C
    / \        / \        / \
  *H   H      H   H*    *H   H*

    ONE        ZERO   BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-OH 29 Assigned Shift?N

--------

GDB44

CH2= 1 

   6   3      6   3      6   3
    \ /        \ /        \ /
     C          C          C
     =          =          =
     =          =          =
     C          C          C
    / \        / \        / \
  *H   H      H   H*    *H   H*

    ONE        ZERO   BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 6.02
2nd *H SHIFT ASSIGNED?
2nd shift value : 6.51

-CH3 6 Assigned Shift?
Shift value : 2.04

--------

GDB45

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH= 3 Assigned Shift?N

-CH= 4 Assigned Shift?
Shift value : 5.93

-CH2- 5 

      H*          H           H*
      |           |           |
   6>>C<<4     6>>C<<4     6>>C<<4
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?4.08
I WAS EXPECTING A WORD
Assigned Shift?
Shift value : 4.08

--------

GDB46

-CH3 1 Assigned Shift?
Shift value : 1.72

-CH= 2 Assigned Shift?
Shift value : 5.68

-CH= 3 Assigned Shift?
Shift value : 5.68

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 4.07

-OH 5 Assigned Shift?
Shift value : 2.07

--------

GDB47

CH2= 1 

   8   3      8   3      8   3
    \ /        \ /        \ /
     C          C          C
     =          =          =
     =          =          =
     C          C          C
    / \        / \        / \
  *H   H      H   H*    *H   H*

    ONE        ZERO   BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 6.4
2nd *H SHIFT ASSIGNED?
2nd shift value : 5.92

-CH2- 3 

      H*          H           H*
      |           |           |
   4>>C<<2     4>>C<<2     4>>C<<2
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 3.46

--------

GDB48

CH2= 1 

   7   3      7   3      7   3
    \ /        \ /        \ /
     C          C          C
     =          =          =
     =          =          =
     C          C          C
    / \        / \        / \
  *H   H      H   H*    *H   H*

    ONE        ZERO   BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 4.69
2nd *H SHIFT ASSIGNED?
2nd shift value : 4.69

-CH3 5 Assigned Shift?
Shift value : 2.12

-CH3 7 Assigned Shift?
Shift value : 1.93

--------

GDB49

-CH3 1 Assigned Shift?
Shift value : 1.92

-CH= 3 Assigned Shift?
Shift value : 4.53

-CH3 6 Assigned Shift?
Shift value : 3.62

-NH2  8 Assigned Shift?N

--------

GDB50

CH2= 1 

   3   H      3   H      3   H
    \ /        \ /        \ /
     C          C          C
     =          =          =
     =          =          =
     C          C          C
    / \        / \        / \
  *H   H      H   H*    *H   H*

    ONE        ZERO   BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 5.17
2nd *H SHIFT ASSIGNED?
2nd shift value : 4.98

-CH= 2 Assigned Shift?
Shift value : 6

-OH 4 Assigned Shift?
Shift value : 1.92

-CH3 5 Assigned Shift?
Shift value : 1.32

-CH3 6 Assigned Shift?N

--------

GDB51

-CH= 4 Assigned Shift?
Shift value : 7.65

-CH2- 6 

      H*          H           H*
      |           |           |
   7>>C<<5     7>>C<<5     7>>C<<5
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?4.42
I WAS EXPECTING A WORD
Assigned Shift?
Shift value : 4.42

-CH3 7 Assigned Shift?
Shift value : 1.47

--------

GDB52

-CH3 1 Assigned Shift?
Shift value : 1.87

-CH= 2 Assigned Shift?
Shift value : 

-CH= 3 Assigned Shift?N

-CH= 4 Assigned Shift?
Shift value : 7.36

-CH= 5 Assigned Shift?
Shift value : 5.79

-OH 7 Assigned Shift?
Shift value : 12.03

--------

GDB53

CH2= 1 

   3   H      3   H      3   H
    \ /        \ /        \ /
     C          C          C
     =          =          =
     =          =          =
     C          C          C
    / \        / \        / \
  *H   H      H   H*    *H   H*

    ONE        ZERO   BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 6.24
2nd *H SHIFT ASSIGNED?
2nd shift value : 5.59

-CH= 2 Assigned Shift?
Shift value : 6.14

-NH- 4 Assigned Shift?
Shift value : 6

>CH- 5 Assigned Shift?
Shift value : 4.17

-CH3 6 Assigned Shift?
Shift value : 1.18

-CH3 7 Assigned Shift?N

--------

GDB54

-CH3 1 Assigned Shift?
Shift value : 1.61

-CH= 2 Assigned Shift?
Shift value : 5.3

-CH= 3 Assigned Shift?
Shift value : 5.2

>CH- 4 Assigned Shift?
Shift value : 2.63

-CH3 5 Assigned Shift?
Shift value : 0.94

-CH3 6 Assigned Shift?N

--------

GDB55

-CH= 2 Assigned Shift?
Shift value : 6.75

-CH= 3 Assigned Shift?
Shift value : 7.1

-C*H= 5 Assigned Shift?N

-C*H= 6 Assigned Shift?N

-C*H= 7 Assigned Shift?N

-C*H= 8 Assigned Shift?N

-C*H= 9 Assigned Shift?N

--------

GDB56

CH2= 1 

   3   H      3   H      3   H
    \ /        \ /        \ /
     C          C          C
     =          =          =
     =          =          =
     C          C          C
    / \        / \        / \
  *H   H      H   H*    *H   H*

    ONE        ZERO   BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 5.73
2nd *H SHIFT ASSIGNED?
2nd shift value : 5.28

-CH= 2 Assigned Shift?
Shift value : 6.69

-C*H= 4 Assigned Shift?
Shift value : 7.32

-C*H= 5 Assigned Shift?
Shift value : 7.32

-C*H= 7 Assigned Shift?N

-C*H= 8 Assigned Shift?N

--------

GDB57

-CH3 1 Assigned Shift?N

-CH= 3 Assigned Shift?N

-CH= 4 Assigned Shift?
Shift value : 5.98

-CH3 6 Assigned Shift?
Shift value : 1.79

-CH3 8 Assigned Shift?
Shift value : 

-CH3 9 Assigned Shift?N

--------

GDB58
CHANGE CONFIG ON ATOM 5

-CH= 3 Assigned Shift?N

-CH= 4 Assigned Shift?N

-CH2- 5 

      H*          H           H*
      |           |           |
   6>>C<<4     6>>C<<4     6>>C<<4
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 6 

      H*          H           H*
      |           |           |
   7>>C<<5     7>>C<<5     7>>C<<5
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 7 

      H*          H           H*
      |           |           |
   8>>C<<6     8>>C<<6     8>>C<<6
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 8 

      H*          H           H*
      |           |           |
   9>>C<<7     9>>C<<7     9>>C<<7
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH3 9 Assigned Shift?N

-CH3 10 Assigned Shift?N

--------

GDB59

-CH3 1 Assigned Shift?N

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH= 6 Assigned Shift?
Shift value : 7.56

-CH2- 8 

      H*          H           H*
      |           |           |
   9>>C<<7     9>>C<<7     9>>C<<7
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH3 9 Assigned Shift?N

-CH2- 12 

      H*          H           H*
      |           |           |
  13>>C<<11    13>>C<<11    13>>C<<11
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH3 13 Assigned Shift?N

--------

GDB60

-CH3 1 Assigned Shift?
Shift value : 3.96

-CH= 5 Assigned Shift?
Shift value : 8.27

-C*H= 7 Assigned Shift?N

-C*H= 8 Assigned Shift?N

-C*H= 9 Assigned Shift?N

-C*H= 10 Assigned Shift?N

-C*H= 11 Assigned Shift?N

--------

GDB61

-CH3 1 Assigned Shift?
Shift value : 2.31

-CH= 3 Assigned Shift?
Shift value : 6.11

-CH= 4 Assigned Shift?
Shift value : 7.28

-CH2- 7 

      H*          H           H*
      |           |           |
   8>>C<<6     8>>C<<6     8>>C<<6
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 2.09

-CH2- 8 

      H*          H           H*
      |           |           |
   9>>C<<7     9>>C<<7     9>>C<<7
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 9 

      H*          H           H*
      |           |           |
  10>>C<<8    10>>C<<8    10>>C<<8
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH3 11 Assigned Shift?
Shift value : 1.07

-CH3 12 Assigned Shift?N

-CH3 13 Assigned Shift?
Shift value : 1.78

--------

GDB63

-CH3 1 Assigned Shift?
Shift value : 1.6

-CH= 2 Assigned Shift?
Shift value : 5.98

-C*H= 7 Assigned Shift?N

-C*H= 8 Assigned Shift?N

-C*H= 9 Assigned Shift?N

-C*H= 10 Assigned Shift?N

-C*H= 11 Assigned Shift?N

-CH3 13 Assigned Shift?N

-C*H= 15 Assigned Shift?N

-C*H= 16 Assigned Shift?N

-C*H= 17 Assigned Shift?N

-C*H= 18 Assigned Shift?N

-C*H= 19 Assigned Shift?N

--------


22  structures processed.
#EX N N
PLEASE TYPE YOUR NAME:H
#RE DOUBLE.STR
DOUBLE.STR RESTORED
#FIX SUB GDB14
(OLD SUBSTRUCTURE)
>DR N
SUBSTRUCTURE GDB14:
1=2-3#4

>BR 2 1
>DONE
GDB14 REDEFINED
#SA DOUBLE.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON DOUBLE.STR
#FIX GDB30
GDB30 IS NOT AN EXPECTED KEYWORD HERE
ERASING ...GDB30
DEFINITION TYPE:SUB GDB30
(OLD SUBSTRUCTURE)
>DR N
SUBSTRUCTURE GDB30:(CONFIGURATIONS AND ARTYPES NOT INDICATED)
NON-C ATOMS: 11->O
    3     10=9
   / =    /   \
1-2===4--5     8
  |       =   =
 11        6-7

>BO 3 4 0 2 3 2
>DR N
SUBSTRUCTURE GDB30:(CONFIGURATIONS AND ARTYPES NOT INDICATED)
NON-C ATOMS: 11->O
  3    10=9
  =    /   \
1-2=4-5     8
  |    =   =
 11     6-7

>BO 2 3 1 2 11 2 2 4 0;J 3 4;DR N
SUBSTRUCTURE GDB30:(CONFIGURATIONS AND ARTYPES NOT INDICATED)
NON-C ATOMS: 11->O
  7-6         11
 =   =       =
8     5-4-3-2
 \   /       \
  9=10        1

>BO 3 4 2
>DR N
SUBSTRUCTURE GDB30:(CONFIGURATIONS AND ARTYPES NOT INDICATED)
NON-C ATOMS: 11->O
  7-6         11
 =   =       =
8     5-4=3-2
 \   /       \
  9=10        1

>CONF D 3 4 2 5 TR
>SH

SUBSTRUCTURE GDB30:

ATOM# TYPE NEIGHBORS    ARTYPE CONFIG
  1     C    2
  2     C   11 11  3  1
  3     C    4  4  2           '0'    
  4     C    3  3  5           '0'    
  5     C    6  6 10  4  AROM 
  6     C    5  5  7     AROM 
  7     C    8  8  6     AROM 
  8     C    7  7  9     AROM 
  9     C   10 10  8     AROM 
 10     C    9  9  5     AROM 
 11     O    2  2

>DONE
GDB30 REDEFINED
#SA DOUBLE.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON DOUBLE.STR
#FIX SUB GDB32
(OLD SUBSTRUCTURE)
>DR N
SUBSTRUCTURE GDB32:(ARTYPES NOT INDICATED)
    6-5
   =   =
8-7     4-3-2=1
|  \   /
9  11=12
 \ /
 10

>ATN 8 O 10 O
>DONE
GDB32 REDEFINED
#SA DOUBLE.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON DOUBLE.STR
#FIX SUB GDB58
(OLD SUBSTRUCTURE)
>DR N
SUBSTRUCTURE GDB58:(CONFIGURATIONS NOT INDICATED)
NON-C ATOMS: 1->O
9            10
 \            |
  8           2
   \         / =
    7-6-5-4=3   1

>J 5 9;DR N
SUBSTRUCTURE GDB58:(CONFIGURATIONS NOT INDICATED)
NON-C ATOMS: 1->O
 1
  =
   2-3=4-5-9-8
  /       \  |
10         6-7

>SH

SUBSTRUCTURE GDB58:

ATOM# TYPE NEIGHBORS    CONFIG
  1     O    2  2
  2     C    1  1 10  3
  3     C    4  4  2    '0'    
  4     C    3  3  5    '0'    
  5     C    9  6  4    '0'    
  6     C    7  5
  7     C    8  6
  8     C    9  7
  9     C    5  8
 10     C    2

>DONE
GDB58 REDEFINED
#SA DOUBLE.STR
YOU ALREADY HAVE A FILE BY THAT NAME.
SHALL I OVERWRITE IT?:Y
SAVED ON DOUBLE.STR
#EM NMRA
Items for NMR analysis: GDB14,GDB30,GDB32,GDB58,GDB63
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI HCODE
DATA OUTPUT FILE: DOUVER.DAT
GDB14

CH2= 1 

   5   3      5   3      5   3
    \ /        \ /        \ /
     C          C          C
     =          =          =
     =          =          =
     C          C          C
    / \        / \        / \
  *H   H      H   H*    *H   H*

    ONE        ZERO   BOTH OR NONE

WHICH *H(s) TO PROCESS? N

HC#  4 Assigned Shift?
Shift value : 2.87

-CH3 5 Assigned Shift?
Shift value : 1.9

--------

GDB30

-CH3 1 Assigned Shift?
Shift value : 2.35

-CH= 3 Assigned Shift?
Shift value : 6.7

-CH= 4 Assigned Shift?
Shift value : 7.48

-C*H= 6 Assigned Shift?N

-C*H= 7 Assigned Shift?N

-C*H= 8 Assigned Shift?N

-C*H= 9 Assigned Shift?N

-C*H= 10 Assigned Shift?N

--------

GDB32

CH2= 1 

   3   H      3   H      3   H
    \ /        \ /        \ /
     C          C          C
     =          =          =
     =          =          =
     C          C          C
    / \        / \        / \
  *H   H      H   H*    *H   H*

    ONE        ZERO   BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 5.03
2nd *H SHIFT ASSIGNED?
2nd shift value : 5.03

-CH= 2 Assigned Shift?
Shift value : 5.88

-CH2- 3 

      H*          H           H*
      |           |           |
   4>>C<<2     4>>C<<2     4>>C<<2
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 3.3

-C*H= 5 Assigned Shift?
Shift value : 6.67

-C*H= 6 Assigned Shift?
Shift value : 6.67

-CH2- 9 

      H*          H           H*
      |           |           |
  10>>C<<8    10>>C<<8    10>>C<<8
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 5.88

-C*H= 12 Assigned Shift?
Shift value : 6.67

--------

GDB58

-CH= 3 Assigned Shift?
Shift value : 6.05

-CH= 4 Assigned Shift?
Shift value : 6.76

>CH- 5 Assigned Shift?
Shift value : 2.62

-CH2- 6 

      H*          H           H*
      |           |           |
   7>>C<<5     7>>C<<5     7>>C<<5
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 7 

      H*          H           H*
      |           |           |
   8>>C<<6     8>>C<<6     8>>C<<6
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 8 

      H*          H           H*
      |           |           |
   9>>C<<7     9>>C<<7     9>>C<<7
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 9 

      H*          H           H*
      |           |           |
   8>>C<<5     8>>C<<5     8>>C<<5
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH3 10 Assigned Shift?
Shift value : 2.23

--------

GDB63

-CH3 1 Assigned Shift?
Shift value : 1.6

-CH= 2 Assigned Shift?
Shift value : 5.98

-C*H= 7 Assigned Shift?N

-C*H= 8 Assigned Shift?N

-C*H= 9 Assigned Shift?N

-C*H= 10 Assigned Shift?N

-C*H= 11 Assigned Shift?N

-CH3 13 Assigned Shift?N

-C*H= 15 Assigned Shift?N

-C*H= 16 Assigned Shift?N

-C*H= 17 Assigned Shift?N

-C*H= 18 Assigned Shift?N

-C*H= 19 Assigned Shift?N

--------


5  structures processed.
#EM NMRA
Items for NMR analysis: GDB63
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLIS HCODE
EGLIS IS NOT AN EXPECTED KEYWORD HERE
ERASING ...EGLIS HCODE
USER( ? FOR DEFINED PPN'S) :EGLI HCODE
DATA OUTPUT FILE: DOUVE1.DAT
GDB63

-CH3 1 Assigned Shift?
Shift value : 1.6

-CH= 2 Assigned Shift?
Shift value : 5.98

-C*H= 7 Assigned Shift?N

-C*H= 8 Assigned Shift?N

-C*H= 9 Assigned Shift?N

-C*H= 10 Assigned Shift?N

-C*H= 11 Assigned Shift?N

-CH3 13 Assigned Shift?
Shift value : 2.08

-C*H= 15 Assigned Shift?N

-C*H= 16 Assigned Shift?N

-C*H= 17 Assigned Shift?N

-C*H= 18 Assigned Shift?N

-C*H= 19 Assigned Shift?N

--------


1  structures processed.
#EX N N
PLEASE TYPE YOUR NAME:H
#RE DOUBLE.STR
DOUBLE.STR RESTORED
#EM NMRA
Items for NMR analysis: GDB129,HDO
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI HCODE
DATA OUTPUT FILE: DOUVE2.DAT
GDB129

CH2= 1 

   5   3      5   3      5   3
    \ /        \ /        \ /
     C          C          C
     =          =          =
     =          =          =
     C          C          C
    / \        / \        / \
  *H   H      H   H*    *H   H*

    ONE        ZERO   BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 3 

      H*          H           H*
      |           |           |
   4>>C<<2     4>>C<<2     4>>C<<2
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

>CH- 5 Assigned Shift?
Shift value : 3.8

-OH 8 Assigned Shift?
Shift value : 12.12

--------

HDO

-OH 2 Assigned Shift?
Shift value : 4.7

--------


2  structures processed.
#EX N N
PLEASE TYPE YOUR NAME:H
#MOL
MOL IS NOT AN EXPECTED KEYWORD HERE
#DEF
DEFINITION TYPE:MOL
MOLECULAR FORMULA:C 11 H 12 0 2
I WAS EXPECTING A WORD HERE
ERASING ...0 2
MOLECULAR FORMULA:C 11 H 12 O 2
MOLECULAR FORMULA DEFINED
#CONS
SUBSTRUCTURE NAME:E
E HASN'T BEEN DEFINED YET
SUBSTRUCTURE NAME:
#RE DOUBLE.STR
DOUBLE.STR RESTORED
#CONS
MOLECULAR FORMULA:C 11 H 12 O 2
MOLECULAR FORMULA DEFINED
SUBSTRUCTURE NAME:E-1-BUTEN-1
RANGE OF OCCURRENCES:EXACTLY 1
NOTE: PERCEPTION OF AROMATICITY IS NOT FULLY INCORPORATED YET
.
1 CASE WAS OBTAINED
#GEN
#.
1 STRUCTURE WAS GENERATED
TRANSFERRING CONTROL TO STRCHK...

The AROMATIC character of your molecules has not yet been fully analyzed.
On starting in STRCHK you should define AROMATIC templates and
issue the AROMATIZE command.
#?
PRUNE DRAW DEFINE FIX SHOW FORGET
SEARCH SAVE RESTORE EXIT SURVEY STEREO AROMATIZE
NMRANALYZE MSANALYZE NMRDATA BUILD3D
#DEF
DEFINITION TYPE:?
ATOM SUBSTRUCTURE AROMATICS MOLFORM TERMTYPE
DEFINITION TYPE:AROM
OK, BUT YOUR STRUCTURES WILL NOT REFLECT ANY CHANGES IN AROMATICS
UNTIL YOU AROMATIZE (OR IMBED) THEM.
SHALL I PROCEED ANYWAY?:Y
TEMPLATES TO BE CONSIDERED AROMATIC:?
EITHER THE WORD NONE, OR ONE OR MORE SELECTIONS FROM THE FOLLOWING
LIST OF NAMES (SPECIAL ABBREVIATIONS ARE IN PARENTHESES):
BENZENE PYRIDINE(PD) PYRIMIDINE(PM) FURAN
PYRROLE(PR) THIOPHENE IMIDAZOLE AZULENE
TEMPLATES TO BE CONSIDERED AROMATIC:BENZENE
AROMATICS DEFINED
#AROMATIZE
PERTINENT AROMATIC TEMPLATES:BENZENE
.
1 STRUCTURE WAS OBTAINED
#STEREO
ITEMS FOR STEREO ANALYSIS (OR CARRIAGE RETURN FOR ENTIRE LIST):

ST>?
COUNTST GENST PRUNST DONE
ST>COUNT
 S#1: 2

1 STRUCTURES HAVE 2 TOTALSTEREOISOMERS 
#GEN
GEN IS NOT AN EXPECTED KEYWORD HERE
#STEREO
ITEMS FOR STEREO ANALYSIS (OR CARRIAGE RETURN FOR ENTIRE LIST):

ST>GEN
CONSTRAINT? 
 S#1: 2/2 

1 STRUCTURES SURVIVED WITH 2 STEREOISOMERS
#DR N 1

#1:(CONFIGURATIONS AND ARTYPES NOT INDICATED)
NON-C ATOMS: 12->O, 13->O

     13
      =
     10-12  5-7
      |    =   =
1-2-3=9---11    8
           \   /
            4=6

#EM NMRA
Items for NMR analysis: A
A ISN'T DEFINED
Items for NMR analysis: 1
Is configurational stereochemistry to be utilised? N
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HNMRP

Select format(s) of output
>SHORT
>CORR
>DONE
Name of a Proton Library file that you have created: DIACAR.BAS

Compound name: #1

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
 12     2    12.03   12.12   12.07     0.00    2
  8     5     7.45    7.64    7.52     0.07   12
  7     4     7.34    7.50    7.42     0.05   12
  6     4     7.34    7.50    7.42     0.05   12
  5     3     7.70    8.13    7.98     0.12   12
  4     3     7.70    8.13    7.98     0.12   12
  3     2     5.36    5.36    5.36     0.00    1
        1     4.52   10.00    6.44     1.12  124
  2     1  -  0.06    5.93    2.32     1.37  190
  2     1  -  0.06    5.93    2.32     1.37  190
  1     2     0.90    1.47    1.24     0.19    8
Minimum number of database prototypes for predictions: 1
Should the comparison of spectra be written to a file? N
Resonance value: 6.25
Resonance value: 2.62
Resonance value: 1.15
Resonance value: 
Correlating:
.
NUMCPDS:= 1


      KEY
LABEL   ACTUAL NAME

*1      #1



         COMPARISON OF OBSERVED AND PREDICTED SPECTRA, RES(node,shell) 

LINE    OBS        *1      
   1     6.25   5.36( 3,2)
   2     2.62   2.32( 2,1)
   3     1.15   1.24( 1,2)
   4           12.07(12,2)
   5            7.52( 8,5)
   6            7.42( 7,4)
   7            7.42( 6,4)
   8            7.98( 5,3)
   9            7.98( 4,3)
  10            2.32( 2,1)




        RESULTS OF SCORING FUNCTIONS

COMP    SHELL   SUMDEL   SUMSQ     SBEL    SDIS    SANDM
*1      1.66      1.28    0.89     5.59    0.21     0.09

        RANK ORDERING OF SCORING FUNCTIONS
*1          1 =            1        1       1        1

#CONS
CONS IS NOT AN EXPECTED KEYWORD HERE
#?
PRUNE DRAW DEFINE FIX SHOW FORGET
SEARCH SAVE RESTORE EXIT SURVEY STEREO AROMATIZE
NMRANALYZE MSANALYZE NMRDATA BUILD3D
#STEREO
ITEMS FOR STEREO ANALYSIS (OR CARRIAGE RETURN FOR ENTIRE LIST):

ST>GEN
CONSTRAINT? 
 S#1: 2/2 

1 STRUCTURES SURVIVED WITH 2 STEREOISOMERS
#EM NMRA
Items for NMR analysis: 1
Is configurational stereochemistry to be utilised? N
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HNMRP

Select format(s) of output
>CORR
>DONE
Name of a Proton Library file that you have created: DIACAR.BAS
#1 processed.
Minimum number of database prototypes for predictions: 1
Should the comparison of spectra be written to a file? N
Resonance value: 6.25
Resonance value: 2.62
Resonance value: 1.15
Resonance value: 
Correlating:
.
NUMCPDS:= 1


      KEY
LABEL   ACTUAL NAME

*1      #1



         COMPARISON OF OBSERVED AND PREDICTED SPECTRA, RES(node,shell) 

LINE    OBS        *1      
   1     6.25   5.36( 3,2)
   2     2.62   2.32( 2,1)
   3     1.15   1.24( 1,2)
   4           12.07(12,2)
   5            7.52( 8,5)
   6            7.42( 7,4)
   7            7.42( 6,4)
   8            7.98( 5,3)
   9            7.98( 4,3)
  10            2.32( 2,1)




        RESULTS OF SCORING FUNCTIONS

COMP    SHELL   SUMDEL   SUMSQ     SBEL    SDIS    SANDM
*1      1.66      1.28    0.89     5.59    0.21     0.09

        RANK ORDERING OF SCORING FUNCTIONS
*1          1 =            1        1       1        1

#STEREO
ITEMS FOR STEREO ANALYSIS (OR CARRIAGE RETURN FOR ENTIRE LIST):

ST>GEN
CONSTRAINT? 
 S#1: 2/2 

1 STRUCTURES SURVIVED WITH 2 STEREOISOMERS
#EM NMRA
Items for NMR analysis: 1
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HNMRP

Select format(s) of output
>CORR
>DONE
Name of a Proton Library file that you have created: DIACAR.BAS
#1-STEREOISOMER-1 processed.
#1-STEREOISOMER-2 processed.
Minimum number of database prototypes for predictions: 1
Should the comparison of spectra be written to a file? N
Resonance value: 6.25
Resonance value: 2.62
Resonance value: 1.15
Resonance value: 
Correlating:
..
NUMCPDS:= 2


      KEY
LABEL   ACTUAL NAME

*1      #1-STEREOISOMER-1
*2      #1-STEREOISOMER-2



         COMPARISON OF OBSERVED AND PREDICTED SPECTRA, RES(node,shell) 

LINE    OBS        *1           *2      
   1     6.25   5.36( 3,2)   5.36( 3,2)
   2     2.62   2.32( 2,1)   2.32( 2,1)
   3     1.15   1.24( 1,2)   1.24( 1,2)
   4           12.07(12,2)  12.07(12,2)
   5            7.52( 8,5)   7.52( 8,5)
   6            7.42( 7,4)   7.42( 7,4)
   7            7.42( 6,4)   7.42( 6,4)
   8            7.98( 5,3)   7.98( 5,3)
   9            7.98( 4,3)   7.98( 4,3)
  10            2.32( 2,1)   2.32( 2,1)




        RESULTS OF SCORING FUNCTIONS

COMP    SHELL   SUMDEL   SUMSQ     SBEL    SDIS    SANDM
*1      1.66      1.28    0.89     5.59    0.21     0.09
*2      1.66      1.28    0.89     5.59    0.21     0.09

        RANK ORDERING OF SCORING FUNCTIONS
*1          1 =            1        1       1        1
*2          1 =            1        1       1        1

#DEF
DEFINITION TYPE:MOL
THE MOLECULAR FORMULA IS ALREADY DEFINED.  PLEASE USE THE
FIX COMMAND IF YOU WANT TO CHANGE IT.
#CONS
CONS IS NOT AN EXPECTED KEYWORD HERE
#CON
CON IS NOT AN EXPECTED KEYWORD HERE
#Q
Q IS NOT AN EXPECTED KEYWORD HERE
#?
PRUNE DRAW DEFINE FIX SHOW FORGET
SEARCH SAVE RESTORE EXIT SURVEY STEREO AROMATIZE
NMRANALYZE MSANALYZE NMRDATA BUILD3D
#EXIT
DO YOU WANT TO SAVE YOUR SESSION ON FILE?:N
DO YOU WANT TO SAVE THE RECORDING OF YOUR SESSION ON YOUR OWN FILE?:N
PLEASE TYPE YOUR NAME:H
#DEF MOL
MOLECULAR FORMULA:C 9 H 16 O 2
MOLECULAR FORMULA DEFINED
#DEF SUB
NAME:BUTEN1
(NEW SUBSTRUCTURE)
>CH 8;BR 6 2 4 1;ATN 3 O 11 O;BO 5 6 2 4 11 2
>DONE
BUTEN1 DEFINED
#CON
SUBSTRUCTURE NAME:BUTEN1
RANGE OF OCCURRENCES:EXACTLY 1
.
1 CASE WAS OBTAINED
#GEN
#.
1 STRUCTURE WAS GENERATED
TRANSFERRING CONTROL TO STRCHK...
#STEREO
ITEMS FOR STEREO ANALYSIS (OR CARRIAGE RETURN FOR ENTIRE LIST):

ST>GEN
CONSTRAINT? 
 S#1: 1/1 

1 STRUCTURES SURVIVED WITH 1 STEREOISOMERS
#DR N
ITEMS TO BE DRAWN:1

#1:(CONFIGURATIONS NOT INDICATED)
NON-C ATOMS: 10->O, 11->O

    2
    |
    5  11
    |   =
1-4-7=8-9-1-6-3
          0

#EM
#NMRA
Items for NMR analysis: 1
Is configurational stereochemistry to be utilised? Y

No substructures to process.
#EM NMRA
Items for NMR analysis: BUTEN1
Is configurational stereochemistry to be utilised? Y
Atom number 5 lacks a possibly required configuration.
Atom number 6 lacks a possibly required configuration.
Structure: BUTEN1
Please ensure the missing configurations are not required.
Process this substructure? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HNMRP

Select format(s) of output
>SHORT
>DONE
Name of a Proton Library file that you have created: DIACAR.BAS

Compound name: BUTEN1

NODE  SHELL  RESMIN  RESMAX  RESAVG    SDEV   #RES
  1     5     1.30    1.32    1.30     0.01    3
  2     4     4.23    4.28    4.26     0.02    3
  2     4     4.23    4.28    4.26     0.02    3
  5     2     4.53    6.01    5.53     0.69    4
  7     1  -  0.06    5.93    2.32     1.37  190
  7     1  -  0.06    5.93    2.32     1.37  190
  8     2     0.90    1.47    1.24     0.19    8
  9     1  -  0.06    5.93    2.32     1.37  190
  9     1  -  0.06    5.93    2.32     1.37  190
 10     2     0.90    1.47    1.24     0.19    8
#DR N
ITEMS TO BE DRAWN:1

#1:(CONFIGURATIONS NOT INDICATED)
NON-C ATOMS: 10->O, 11->O

    2
    |
    5  11
    |   =
1-4-7=8-9-1-6-3
          0

#EX N N
PLEASE TYPE YOUR NAME:H
#DEF MOL
MOLECULAR FORMULA:C 16 H 16
MOLECULAR FORMULA DEFINED
#GEN
..DD...D.DDDDDD.DDD....DDD.....DD.D..DDDDDDDDDDDDDDDDDD...DD.D..DDDDD.DD
...DD..D..DDDDDDDDDDDDDDDDDDDDDDDDDDDDDDDDDDDD..D.DD..DDDD..DDDDDDDDDDDD
DD..DD..D....DDDDDD...DD..D..DDDDDDDDDDDDD..D.DDDDD...DD.D..DDDDD.DD...D
D..D.....D.DDDDDDDDD....DD..D.....DDDDDDDDD..D....DD..D....DDDDDD...DD..
D..DDDDDDDDDDDDDDDDDDDDDDDDDDDDDDDDDDDDDDDDD..DD..D....DDDDDD...DD..D..D
DDDDDDDDDDDD..D.DDDDD...DD.D..DDDDD.DD...DD..D..DDDDDDDDDDDDDDDDDDDDDDDD
DDD#CON
SUBSTRUCTURE NAME:
#DEF SUB PHENYL
(NEW SUBSTRUCTURE)
>R 6
>BO 1 2 2 3 4 2 5 6 2;ART 1 A 2 A 3 A 4 A 5 A 6 A;
>?
CHAIN  RING   BRANCH LINK   JOIN   BORD SDRAW HYBRIDIZATION
ATNAME HRANGE FREEV  TAG    LNODE  ARTYPE  UNJOIN CLEAVE COLOR
ERASE  SHOW   DRAW   GET    CONFIG PROJECT DISPLAY DONE   HALT
>FREEV
ATOM:1
FREE VALENCE:1
>DR N
SUBSTRUCTURE PHENYL:(ARTYPES NOT INDICATED)
  5=6
 /   \
4     1-
 =   =
  3-2

>DONE
PHENYL DEFINED
#DEF SUB DBLE
(NEW SUBSTRUCTURE)
>CH 2;BO 1 2 2;FREEV 1 2 2 2
>DR N
SUBSTRUCTURE DBLE:

 \   /
  2=1
 /   \


>DONE
DBLE DEFINED
#CONS
SUBSTRUCTURE NAME:PHENY
PHENY HASN'T BEEN DEFINED YET
SUBSTRUCTURE NAME:PHENYL
RANGE OF OCCURRENCES:EXACTLY 2
NOTE: PERCEPTION OF AROMATICITY IS NOT FULLY INCORPORATED YET
.
1 CASE WAS OBTAINED
#CONS
SUBSTRUCTURE NAME:DBLE
RANGE OF OCCURRENCES:EXACTLY 1
#.
1 CASE WAS OBTAINED
#GEN
#..D
2 STRUCTURES WERE GENERATED
TRANSFERRING CONTROL TO STRCHK...

The AROMATIC character of your molecules has not yet been fully analyzed.
On starting in STRCHK you should define AROMATIC templates and
issue the AROMATIZE command.
#STEREO
ITEMS FOR STEREO ANALYSIS (OR CARRIAGE RETURN FOR ENTIRE LIST):

ST>
ST>Q
Q IS NOT AN EXPECTED KEYWORD HERE
ST>?
COUNTST GENST PRUNST DONE
ST>DONE
#AROM
YOU HAVE NO AROMATIC TEMPLATES DEFINED.
#?
PRUNE DRAW DEFINE FIX SHOW FORGET
SEARCH SAVE RESTORE EXIT SURVEY STEREO AROMATIZE
NMRANALYZE MSANALYZE NMRDATA BUILD3D
#DEF
DEFINITION TYPE:?
ATOM SUBSTRUCTURE AROMATICS MOLFORM TERMTYPE
DEFINITION TYPE:AROMATICS
OK, BUT YOUR STRUCTURES WILL NOT REFLECT ANY CHANGES IN AROMATICS
UNTIL YOU AROMATIZE (OR IMBED) THEM.
SHALL I PROCEED ANYWAY?:
#DEF AROMA
OK, BUT YOUR STRUCTURES WILL NOT REFLECT ANY CHANGES IN AROMATICS
UNTIL YOU AROMATIZE (OR IMBED) THEM.
SHALL I PROCEED ANYWAY?:Y
TEMPLATES TO BE CONSIDERED AROMATIC:BENZENE
AROMATICS DEFINED
#AROMATIZE
PERTINENT AROMATIC TEMPLATES:BENZENE
..
2 STRUCTURES WERE OBTAINED
#DR N 1 2

#1:(ARTYPES NOT INDICATED)

           2
           |
   7=3    13-1 6-10
  /   \    =  =   =
11    15---1-16    12
  =   =    4  \   /
   8-4         5=9

#2:(ARTYPES NOT INDICATED)

   9=5     2 1   4-8
  /   \    | |  =   =
12    16---1=1-15    11
  =   =    4 3  \   /
  10-6           3=7

#EX N N
PLEASE TYPE YOUR NAME:H
#DEF MOL
MOLECULAR FORMULA:C 11 H 20 O
MOLECULAR FORMULA DEFINED
#DEF SUB ISOPROPYL
(NEW SUBSTRUCTURE)
>CH 3;HRAN 1 3 3 3 3 3 2 1 1;DONE
ISOPROPYL DEFINED
#DEF SUB BICYCLE
(NEW SUBSTRUCTURE)
>R 6;J 2 6;HRAN 1 2 2 5 2 2;DONE
BICYCLE DEFINED
#DEF SUB METHYLS
(NEW SUBSTRUCTURE)
>CH 1;HRAN 1 3 3
>DONE
METHYLS DEFINED
#DEF SUB HYDROXYL
(NEW SUBSTRUCTURE)
>CH 1;ATN O;HRAN 1 1 1
I WAS EXPECTING A NUMBER
ERASING ...O; HRAN 1 1 1
ATOM:1 O;HRAN 1 1 1
>DONE
HYDROXYL DEFINED
#CON
SUBSTRUCTURE NAME:BICYCLE
RANGE OF OCCURRENCES:EXACTLY 1
.
1 CASE WAS OBTAINED
#DR A 1

#1:(HYBRIDIZATION, ARTYPES AND HRANGES NOT INDICATED)

C

C

C

C

C

  C-C
 /  |\
C   | C
 \  |/
  C-C

O

#CONS
SUBSTRUCTURE NAME:ISOPROPYL
RANGE OF OCCURRENCES:EXACTLY 1
#.
1 CASE WAS OBTAINED
#DR A 1

#1:(HYBRIDIZATION, ARTYPES AND HRANGES NOT INDICATED)

C

C

C-C-C

  C-C
 /  |\
C   | C
 \  |/
  C-C

O

#CON
SUBSTRUCTURE NAME:HYDROXYL
RANGE OF OCCURRENCES:EXACTLY 1
#.
1 CASE WAS OBTAINED
#DR A
ITEMS TO BE DRAWN:1

#1:(HYBRIDIZATION, ARTYPES AND HRANGES NOT INDICATED)

C

C

C-C-C

  C-C
 /  |\
C   | C
 \  |/
  C-C

O

#CONS
SUBSTRUCTURE NAME:METHYLS
RANGE OF OCCURRENCES:?
PLEASE GIVE ME A RANGE IN ONE OF THE FOLLOWING FORMS:
NONE     AT LEAST X     AT MOST X     EXACTLY X     RANGE X TO Y
WHERE X AND Y ARE POSITIVE INTEGERS (LESS THAN 100) WHICH YOU SUPPLY
THE WORDS 'AT' AND 'TO' ARE OPTIONAL
RANGE OF OCCURRENCES:AT LEAST 2
#.
1 CASE WAS OBTAINED
#DR A
ITEMS TO BE DRAWN:1

#1:(HYBRIDIZATION, ARTYPES AND HRANGES NOT INDICATED)

C

C

C-C-C

  C-C
 /  |\
C   | C
 \  |/
  C-C

O

#GEN
#.......................D........D.....DD......DDDDDD......D......DDDDD.
.................................................D..........DD...D......
........D......DDDDD.....D......................DD.................DD.DD
D.................DDD......DDDDDD......DDDDDD...........................
...
241 STRUCTURES WERE GENERATED
TRANSFERRING CONTROL TO STRCHK...
#DR A 1

#1:

    C-C
   /   \   C
C-C-C   \  |
   \  C--C-C-C
    \ | /
     \|/
      C
      |
      O

#DR A2
A2 IS NOT AN EXPECTED KEYWORD HERE
ERASING ...A2
TYPE OF DRAWING:A 2

#2:

  C   C
  |  / \
C-C-C---C-O
    |   |
    C   C-C
     \ /
      C
      |
      C

#?
PRUNE DRAW DEFINE FIX SHOW FORGET
SEARCH SAVE RESTORE EXIT SURVEY STEREO AROMATIZE
NMRANALYZE MSANALYZE NMRDATA BUILD3D
#FIX SUB HYDROXYL
(OLD SUBSTRUCTURE)
>BR 1 1;HRAN 2 0 0
>SH

SUBSTRUCTURE HYDROXYL:

ATOM# TYPE NEIGHBORS HRANGE
  1     O    2        1-1  
  2     C    1        0-0  

>DONE
HYDROXYL REDEFINED
#CON
CON IS NOT AN EXPECTED KEYWORD HERE
#?
PRUNE DRAW DEFINE FIX SHOW FORGET
SEARCH SAVE RESTORE EXIT SURVEY STEREO AROMATIZE
NMRANALYZE MSANALYZE NMRDATA BUILD3D
#SA ISOTST.STR
SAVED ON ISOTST.STR
#DEFINE
DEFINITION TYPE:MOL
THE MOLECULAR FORMULA IS ALREADY DEFINED.  PLEASE USE THE
FIX COMMAND IF YOU WANT TO CHANGE IT.
#?
PRUNE DRAW DEFINE FIX SHOW FORGET
SEARCH SAVE RESTORE EXIT SURVEY STEREO AROMATIZE
NMRANALYZE MSANALYZE NMRDATA BUILD3D
#GEN
GEN IS NOT AN EXPECTED KEYWORD HERE
#EX N N
PLEASE TYPE YOUR NAME:H
#RE DIAPRO.STR
DIAPRO.STR RESTORED
#EM
#NMRA
Items for NMR analysis: BIHEX19
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HCODE
DATA OUTPUT FILE: BIHEX1.T19
BIHEX19

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.79
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.88

>CH- 4 Assigned Shift?
Shift value : 2.08

>CH- 5 Assigned Shift?
Shift value : 1

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 1
2nd *H SHIFT ASSIGNED?
2nd shift value : 0.18

>CH- 7 Assigned Shift?
Shift value : 1.3

-CH3 8 Assigned Shift?N

-CH3 9 Assigned Shift?N

-CH3 10 Assigned Shift?N

-OH 11 Assigned Shift?N

-CH3 12 Assigned Shift?N

--------


1  structures processed.
#EX N N
PLEASE TYPE YOUR NAME:roussel/25-01-82/19189-190-a/------2
#se mylib diene.08a dien
DIEN DEFINED
#stereo
ITEMS FOR STEREO ANALYSIS (OR CARRIAGE RETURN FOR ENTIRE LIST):dien

ST>sdraw 17
NO STEREOISOMERS GENERATED YET
I WAS EXPECTING A WORD
ERASING ...17
ST>sdraw
NO STEREOISOMERS GENERATED YET
ST>?
DRAW COUNTST GENST PRUNST SDRAW SHOWST DONE
ST>done
#stereo
ITEMS FOR STEREO ANALYSIS (OR CARRIAGE RETURN FOR ENTIRE LIST):dien

ST>genst
CONSTRAINT? dien ex 1
DIEN IS NOT AN EXPECTED KEYWORD HERE
ERASING ...DIEN EX 1
CONSTRAINT? ?
ATOMTYPEST SUBSTRUCTURE EQUIVPAT CHIRALITY UNSYMMETRICAL
CONSTRAINT? s dien ex 1
ABS OR REL?( DEFAULT IS REL): abs
CONSTRAINT? 
 S#: 512
2 STEREOISOMERS WERE GENERATED
ST>sdraw
KIND OF DRAWING: ring
RINGSIZE: 17
IDENTIFYING ATOM: 8 9
IDENTIFYING ATOM: 
DO YOU WANT A CROSSRING BOND? (YES OR NO) y 8 9
STEREOISOMER NUMBER: 512
512 IS NOT ONE OF THE GENERATED STEREOISOMERS.  CHOOSE ONE OF: 
 52 564
STEREOISOMER NUMBER: 520
520 IS NOT ONE OF THE GENERATED STEREOISOMERS.  CHOOSE ONE OF: 
 52 564
STEREOISOMER NUMBER: 
ST>52
I WAS EXPECTING A WORD
ST>sdraw
KIND OF DRAWING: ring
RINGSIZE: 17
IDENTIFYING ATOM: 8
IDENTIFYING ATOM: 
DO YOU WANT A CROSSRING BOND? (YES OR NO) y
FIRST END: 8 9
STEREOISOMER NUMBER: 52
TYPE OF DRAWING: pretty
TYPE OF DRAWING: 

                           
                           
      15  H  H  7--6  H    
     /  \ :  !/     \ !   
   16    14--8        5--4
    =    /    \      /    \
    =   /      \    /      \  
   17-13        9-10        3
       !\     / :  !\     / !
      19 12-11  H 18  1--2 24 
             !                
            25                
STEREOISOMER NUMBER: 564
TYPE OF DRAWING: pretty
TYPE OF DRAWING: 

                           
                           
      15  H  H  7--6  H    
     /  \ :  !/     \ !   
   16    14--8        5--4
    =    /    \      /    \
    =   /      \    /      \  
   17-13        9-10        3
       !\     / :  !\     / !
      19 12-11  H 18  1--2 24 
             !                
            25                
STEREOISOMER NUMBER: 
ST>done
#ex
DO YOU WANT TO SAVE YOUR SESSION ON FILE?:n
DO YOU WANT TO SAVE THE RECORDING OF YOUR SESSION ON YOUR OWN FILE?:nn
I AM EXPECTING A YES OR NO ANSWER HERE
DO YOU WANT TO SAVE THE RECORDING OF YOUR SESSION ON YOUR OWN FILE?:n
PLEASE TYPE YOUR NAME:H
#RE DIAPRO.STRT
INCORRECT FORMAT FOR FILE NAME - TYPE ? FOR HELP
ERASING ...DIAPRO.STRT
INPUT FILE:DIAPRO.STR
DIAPRO.STR RESTORED
#DEF MOL C 11 H 20 O
MOLECULAR FORMULA DEFINED
#CON
SUBSTRUCTURE NAME:BIHEX19
RANGE OF OCCURRENCES:E 1
.
1 CASE WAS OBTAINED
#GEN
#.
1 STRUCTURE WAS GENERATED
TRANSFERRING CONTROL TO STRCHK...
#STEREO
ITEMS FOR STEREO ANALYSIS (OR CARRIAGE RETURN FOR ENTIRE LIST):

ST>GEN
CONSTRAINT? BIHEX19
BIHEX19 IS NOT AN EXPECTED KEYWORD HERE
CONSTRAINT? SUB
SUBSTRUCTURE NAME:BIHEX19
RANGE: E 1
ABS OR REL?( DEFAULT IS REL): 
CONSTRAINT? 
 S#1: 16/2 

1 STRUCTURES SURVIVED WITH 2 STEREOISOMERS
#EM NMRA
Items for NMR analysis: BIHEX19,1
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HNMRP

Select format(s) of output
>DIA DONE
Name of a Proton Library file that you have created: DIACAR.BAS
CONFIGURATION READ FOR ATOM1 : 0
CONFIGURATION READ FOR ATOM2 : 0
CONFIGURATION READ FOR ATOM3 : 1
CONFIGURATION READ FOR ATOM4 : 1
CONFIGURATION READ FOR ATOM5 : 1
CONFIGURATION READ FOR ATOM6 : 0
CONFIGURATION READ FOR ATOM7 : 0
CONFIGURATION READ FOR ATOM8 : 0
CONFIGURATION READ FOR ATOM9 : 0
CONFIGURATION READ FOR ATOM10 : 0
CONFIGURATION READ FOR ATOM11 : 0
CONFIGURATION READ FOR ATOM12 : 0
NST, NCH2: 4 0
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 1
NST, NCH2: 4 0
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 3
NST, NCH2: 4 0
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 4
NST, NCH2: 4 1
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 6
NST, NCH2: 4 1
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 6
NST, NCH2: 4 1
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 7
NST, NCH2: 4 1
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 7
NST, NCH2: 4 0
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 8
NST, NCH2: 4 0
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 9
NST, NCH2: 4 0
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 10
NST, NCH2: 4 0
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 11
NST, NCH2: 4 0
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 12

Compound name: #1-STEREOISOMER-1
CONFIGURATION READ FOR ATOM1 : 0
CONFIGURATION READ FOR ATOM2 : 1
CONFIGURATION READ FOR ATOM3 : 0
CONFIGURATION READ FOR ATOM4 : 0
CONFIGURATION READ FOR ATOM5 : 0
CONFIGURATION READ FOR ATOM6 : 0
CONFIGURATION READ FOR ATOM7 : 0
CONFIGURATION READ FOR ATOM8 : 0
CONFIGURATION READ FOR ATOM9 : 0
CONFIGURATION READ FOR ATOM10 : 0
CONFIGURATION READ FOR ATOM11 : 0
CONFIGURATION READ FOR ATOM12 : 0
NST, NCH2: 4 0
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 1
NST, NCH2: 4 0
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 3
NST, NCH2: 4 0
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 4
NST, NCH2: 4 1
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 6
NST, NCH2: 4 1
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 6
NST, NCH2: 4 1
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 7
NST, NCH2: 4 1
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 7
NST, NCH2: 4 0
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 8
NST, NCH2: 4 0
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 9
NST, NCH2: 4 0
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 10
NST, NCH2: 4 0
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 11
NST, NCH2: 4 0
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 12

Compound name: #1-STEREOISOMER-2
CONFIGURATION READ FOR ATOM1 : 0
CONFIGURATION READ FOR ATOM2 : -1
CONFIGURATION READ FOR ATOM3 : 0
CONFIGURATION READ FOR ATOM4 : 0
CONFIGURATION READ FOR ATOM5 : 1
CONFIGURATION READ FOR ATOM6 : -1
CONFIGURATION READ FOR ATOM7 : 0
CONFIGURATION READ FOR ATOM8 : -1
CONFIGURATION READ FOR ATOM9 : -1
CONFIGURATION READ FOR ATOM10 : -1
CONFIGURATION READ FOR ATOM11 : -1
CONFIGURATION READ FOR ATOM12 : -1
NST, NCH2: 4 1
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 2
NST, NCH2: 4 1
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 2
NST, NCH2: 4 0
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 4
NST, NCH2: 4 0
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 5
NST, NCH2: 4 1
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 6
NST, NCH2: 4 1
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 6
NST, NCH2: 4 0
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 7
NST, NCH2: 4 0
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 8
NST, NCH2: 4 0
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 9
NST, NCH2: 4 0
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 10
NST, NCH2: 4 0
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 11
NST, NCH2: 4 0
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 12

Compound name: BIHEX19
#SS-T
SS-T IS NOT AN EXPECTED KEYWORD HERE
#TV
TV IS NOT AN EXPECTED KEYWORD HERE
#EX N N
PLEASE TYPE YOUR NAME:H
#RE DIAPRO.STR
DIAPRO.STR RESTORED
#SH ST
YOU CURRENTLY HAVE NO STRUCTURES

CURRENT DEFINITIONS:
ATOMS(VALENCES IN PARENTHESES): H(1) C(4) N(3) O(2) S(2) F(1) BR(1)
                                CL(1) I(1) SO2(2) SO(2) PO(3) P(3)
                                NO2(1) NO(3) D(1) N+(4) O_(1)
SUBSTRUCTURES: BIHEX1 BIHEX2 BIHEX3 BIHEX4 BIHEX5 BIHEX6 BIHEX7 BIHEX8
               BIHEX9 BIHEX10 BIHEX11 BIHEX12 BIHEX13 BIHEX14 BIHEX15
               BIHEX16 BIHEX17 BIHEX18 BIHEX19 BIHEX20 KETON35 KETON24
               KETON23 KETON22 KETON21 KETON8 KETON7 NORCAMPHOR1

AROMATIC TEMPLATES:NONE

MOLECULAR FORMULA IS CURRENTLY NOT DEFINED
#EM NMRA
Items for NMR analysis: BIHEX1,BIHEX2,BIHEX3,BIHEX4,BIHEX5,BIHEX6,BIHEX7,
...BIHEX8,BIHEX9,BIHEX10,BIHEX11,BIHEX12,BIHEX13,BIHEX14,BIHEX15,BIHEX1
BIHEX1 ISN'T DEFINED
ERASING ...BIHEX1
Items for NMR analysis: BIHEX16,BIHEX17,BIHEX18
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HCODE
DATA OUTPUT FILE: METCOD.DAT
BIHEX1

>CH- 1 Assigned Shift?N

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 2.12
2nd *H SHIFT ASSIGNED?
2nd shift value : 2.58

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 2.12
2nd *H SHIFT ASSIGNED?
2nd shift value : 2.58

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : -0.06
2nd *H SHIFT ASSIGNED?
2nd shift value : 0.9

--------

BIHEX2

>CH- 1 Assigned Shift?N

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.71
2nd *H SHIFT ASSIGNED?
2nd shift value : 2.07

>CH- 3 Assigned Shift?N

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.71
2nd *H SHIFT ASSIGNED?
2nd shift value : 2.07

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 0.53
2nd *H SHIFT ASSIGNED?
2nd shift value : 0.46

-OH 7 Assigned Shift?N

--------

BIHEX3

>CH- 1 Assigned Shift?N

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 2.03
2nd *H SHIFT ASSIGNED?
2nd shift value : 2.44

>CH- 3 Assigned Shift?N

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 2.03
2nd *H SHIFT ASSIGNED?
2nd shift value : 2.44

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 0.84
2nd *H SHIFT ASSIGNED?
2nd shift value : .57

--------

BIHEX4

>CH- 1 Assigned Shift?N

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 2.13
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.67

>CH- 3 Assigned Shift?N

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 2.13
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.67

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 0.01
2nd *H SHIFT ASSIGNED?
2nd shift value : 0.33

-OH 7 Assigned Shift?N

--------

BIHEX5

>CH- 1 Assigned Shift?N

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 2.32
2nd *H SHIFT ASSIGNED?
2nd shift value : 2

>CH- 3 Assigned Shift?N

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 2.32
2nd *H SHIFT ASSIGNED?
2nd shift value : 2

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 0.1
2nd *H SHIFT ASSIGNED?
2nd shift value : 0.38

--------

BIHEX6

>CH- 1 Assigned Shift?N

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.73
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.96

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.73
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.96

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 0.73
2nd *H SHIFT ASSIGNED?
2nd shift value : 0.48

-OH 7 Assigned Shift?N

-CH3 8 Assigned Shift?N

--------

BIHEX7

>CH- 1 Assigned Shift?N

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.69
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.92

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.69
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.92

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 0.76
2nd *H SHIFT ASSIGNED?
2nd shift value : 0.46

-OH 7 Assigned Shift?N

-CH2- 8 

      H*          H           H*
      |           |           |
   9>>C<<3     9>>C<<3     9>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH3 9 Assigned Shift?N

--------

BIHEX8

>CH- 1 Assigned Shift?N

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.69
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.92

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.69
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.92

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 0.77
2nd *H SHIFT ASSIGNED?
2nd shift value : 0.43

-OH 7 Assigned Shift?N

>CH- 8 Assigned Shift?N

-CH3 9 Assigned Shift?N

-CH3 10 Assigned Shift?N

--------

BIHEX9

>CH- 1 Assigned Shift?N

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 2.05
2nd *H SHIFT ASSIGNED?
2nd shift value : 2.39

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 2.05
2nd *H SHIFT ASSIGNED?
2nd shift value : 2.39

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 1.02
2nd *H SHIFT ASSIGNED?
2nd shift value : 0.51

-OH 7 Assigned Shift?N

-C*H= 9 Assigned Shift?N

-C*H= 10 Assigned Shift?N

-C*H= 11 Assigned Shift?N

-C*H= 12 Assigned Shift?N

-C*H= 13 Assigned Shift?N

--------

BIHEX10

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.66
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.87

>CH- 3 Assigned Shift?N

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.74
2nd *H SHIFT ASSIGNED?
2nd shift value : 2.1

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 0.78
2nd *H SHIFT ASSIGNED?
2nd shift value : 0.32

-OH 7 Assigned Shift?N

-CH3 8 Assigned Shift?N

--------

BIHEX11

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 2
2nd *H SHIFT ASSIGNED?
2nd shift value : 2.24

>CH- 3 Assigned Shift?N

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 2.14
2nd *H SHIFT ASSIGNED?
2nd shift value : 2.47

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 1.06
2nd *H SHIFT ASSIGNED?
2nd shift value : 0.46

-CH3 8 Assigned Shift?N

--------

BIHEX12

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 2.05
2nd *H SHIFT ASSIGNED?
2nd shift value : 2.54

>CH- 4 Assigned Shift?
Shift value : 2.2

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : .12
2nd *H SHIFT ASSIGNED?
2nd shift value : .75

>CH- 7 Assigned Shift?N

-CH3 8 Assigned Shift?N

-CH3 9 Assigned Shift?N

-CH3 11 Assigned Shift?N

--------

BIHEX13

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.83
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.47

>CH- 3 Assigned Shift?N

>CH- 4 Assigned Shift?N

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 0.56
2nd *H SHIFT ASSIGNED?
2nd shift value : 0.56

>CH- 7 Assigned Shift?N

-CH3 8 Assigned Shift?N

-CH3 9 Assigned Shift?N

-OH 10 Assigned Shift?N

-CH3 11 Assigned Shift?N

--------

BIHEX14

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.78
2nd *H SHIFT ASSIGNED?
2nd shift value : 2.37

>CH- 3 Assigned Shift?N

>CH- 4 Assigned Shift?N

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 
2nd *H SHIFT ASSIGNED?
2nd shift value : 0.56

>CH- 7 Assigned Shift?N

-CH3 8 Assigned Shift?N

-CH3 9 Assigned Shift?N

-CH3 11 Assigned Shift?N

--------

BIHEX15

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.59
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.83

>CH- 4 Assigned Shift?N

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 1.09
2nd *H SHIFT ASSIGNED?
2nd shift value : 0.37

>CH- 7 Assigned Shift?N

-CH3 8 Assigned Shift?N

-CH3 9 Assigned Shift?N

-OH 10 Assigned Shift?N

-CH3 11 Assigned Shift?N

-CH3 12 Assigned Shift?N

--------

BIHEX16

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 2.11
2nd *H SHIFT ASSIGNED?
2nd shift value : 2.54

>CH- 4 Assigned Shift?N

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 0.05
2nd *H SHIFT ASSIGNED?
2nd shift value : 0.58

>CH- 7 Assigned Shift?N

-CH3 8 Assigned Shift?N

-CH3 9 Assigned Shift?N

-CH3 11 Assigned Shift?N

--------

BIHEX17

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.96
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.56

>CH- 3 Assigned Shift?N

>CH- 4 Assigned Shift?N

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 0.18
2nd *H SHIFT ASSIGNED?
2nd shift value : 0.15

>CH- 7 Assigned Shift?N

-CH3 8 Assigned Shift?N

-CH3 9 Assigned Shift?N

-OH 10 Assigned Shift?N

-CH3 11 Assigned Shift?N

--------

BIHEX18

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 2.08
2nd *H SHIFT ASSIGNED?
2nd shift value : 2.38

>CH- 3 Assigned Shift?N

>CH- 4 Assigned Shift?N

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 0.26
2nd *H SHIFT ASSIGNED?N

>CH- 7 Assigned Shift?N

-CH3 8 Assigned Shift?N

-CH3 9 Assigned Shift?N

-CH3 11 Assigned Shift?N

--------


18  structures processed.
#EX N N
PLEASE TYPE YOUR NAME:H
#RE DIAPRO.STR
DIAPRO.STR RESTORED
#SH
WHAT TO SHOW:ST
YOU CURRENTLY HAVE NO STRUCTURES

CURRENT DEFINITIONS:
ATOMS(VALENCES IN PARENTHESES): H(1) C(4) N(3) O(2) S(2) F(1) BR(1)
                                CL(1) I(1) SO2(2) SO(2) PO(3) P(3)
                                NO2(1) NO(3) D(1) N+(4) O_(1)
SUBSTRUCTURES: BIHEX1 BIHEX2 BIHEX3 BIHEX4 BIHEX5 BIHEX6 BIHEX7 BIHEX8
               BIHEX9 BIHEX10 BIHEX11 BIHEX12 BIHEX13 BIHEX14 BIHEX15
               BIHEX16 BIHEX17 BIHEX18 BIHEX19 BIHEX20 KETON35 KETON24
               KETON23 KETON22 KETON21 KETON8 KETON7 NORCAMPHOR1

AROMATIC TEMPLATES:NONE

MOLECULAR FORMULA IS CURRENTLY NOT DEFINED
#EM NMRA
Items for NMR analysis: BIHEX19,BIHEX20,KETON35,KETON24,KETON23,KETON22,
...KETON21,KETON8,KETON7,NORCAMPHOR1
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HCODE
DATA OUTPUT FILE: METCO1.DAT
BIHEX19

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.79
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.88

>CH- 4 Assigned Shift?N

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 1
2nd *H SHIFT ASSIGNED?
2nd shift value : 0.18

>CH- 7 Assigned Shift?N

-CH3 8 Assigned Shift?N

-CH3 9 Assigned Shift?N

-CH3 10 Assigned Shift?N

-OH 11 Assigned Shift?N

-CH3 12 Assigned Shift?N

--------

BIHEX20

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 2.02
2nd *H SHIFT ASSIGNED?
2nd shift value : 2.31

>CH- 4 Assigned Shift?N

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 1.2
2nd *H SHIFT ASSIGNED?
2nd shift value : 0.73

>CH- 7 Assigned Shift?N

-CH3 8 Assigned Shift?N

-CH3 9 Assigned Shift?N

-OH 10 Assigned Shift?N

-CH3 11 Assigned Shift?N

-C*H= 13 Assigned Shift?N

-C*H= 14 Assigned Shift?N

-C*H= 15 Assigned Shift?N

-C*H= 16 Assigned Shift?N

-C*H= 17 Assigned Shift?N

--------

KETON35

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 2.42
2nd *H SHIFT ASSIGNED?
2nd shift value : 2.05

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 2.63
2nd *H SHIFT ASSIGNED?
2nd shift value : 2.2

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   7>>C<<5     7>>C<<5     7>>C<<5
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.97
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.57

-CH2- 7 

      H*          H           H*
      |           |           |
   6>>C<<1     6>>C<<1     6>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 1.7
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.36

-CH3 9 Assigned Shift?N

-CH3 10 Assigned Shift?N

-CH3 11 Assigned Shift?N

--------

KETON24

>CH- 1 Assigned Shift?N

>CH- 4 Assigned Shift?N

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   7>>C<<5     7>>C<<5     7>>C<<5
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.82
2nd *H SHIFT ASSIGNED?N

-CH2- 7 

      H*          H           H*
      |           |           |
   6>>C<<1     6>>C<<1     6>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 1.61
2nd *H SHIFT ASSIGNED?N

-CH2- 8 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 2.3
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.71

-CH3 9 Assigned Shift?N

-CH3 10 Assigned Shift?N

-CH3 12 Assigned Shift?N

--------

KETON23

>CH- 1 Assigned Shift?N

>CH- 4 Assigned Shift?N

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   7>>C<<5     7>>C<<5     7>>C<<5
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 7 

      H*          H           H*
      |           |           |
   6>>C<<1     6>>C<<1     6>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.37
2nd *H SHIFT ASSIGNED?N

-CH2- 8 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 2.32
2nd *H SHIFT ASSIGNED?N

-CH3 9 Assigned Shift?N

-CH3 10 Assigned Shift?N

-CH3 11 Assigned Shift?N

--------

KETON22

>CH- 1 Assigned Shift?N

>CH- 2 Assigned Shift?N

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 2.64
2nd *H SHIFT ASSIGNED?
2nd shift value : 2.13

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   7>>C<<5     7>>C<<5     7>>C<<5
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.81
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.36

-CH2- 7 

      H*          H           H*
      |           |           |
   6>>C<<1     6>>C<<1     6>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 1.98
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.51

-CH3 9 Assigned Shift?N

-CH3 10 Assigned Shift?N

-CH3 11 Assigned Shift?N

--------

KETON21

>CH- 1 Assigned Shift?N

>CH- 2 Assigned Shift?N

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 2.66
2nd *H SHIFT ASSIGNED?
2nd shift value : 2.2

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   7>>C<<5     7>>C<<5     7>>C<<5
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 
2nd *H SHIFT ASSIGNED?
2nd shift value : 

-CH2- 7 

      H*          H           H*
      |           |           |
   6>>C<<1     6>>C<<1     6>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH3 9 Assigned Shift?N

-CH3 10 Assigned Shift?N

-CH3 11 Assigned Shift?N

--------

KETON8

>CH- 1 Assigned Shift?N

>CH- 2 Assigned Shift?N

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 2.49
2nd *H SHIFT ASSIGNED?
2nd shift value : 2.18

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   7>>C<<5     7>>C<<5     7>>C<<5
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 7 

      H*          H           H*
      |           |           |
   6>>C<<1     6>>C<<1     6>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 8 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 2.02
2nd *H SHIFT ASSIGNED?N

-CH3 9 Assigned Shift?N

--------

KETON7

>CH- 1 Assigned Shift?N

>CH- 2 Assigned Shift?N

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 2.43
2nd *H SHIFT ASSIGNED?
2nd shift value : 2.26

>CH- 5 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   7>>C<<5     7>>C<<5     7>>C<<5
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 7 

      H*          H           H*
      |           |           |
   6>>C<<1     6>>C<<1     6>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 8 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH3 9 Assigned Shift?N

--------

NORCAMPHOR1

>CH- 1 Assigned Shift?N

-CH2- 3 

      H*          H           H*
      |           |           |
   4>>C<<2     4>>C<<2     4>>C<<2
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.95
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.74

>CH- 4 Assigned Shift?N

-CH2- 5 

      H*          H           H*
      |           |           |
   6>>C<<4     6>>C<<4     6>>C<<4
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.76
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.41

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 1.76
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.44

-CH2- 7 

      H*          H           H*
      |           |           |
   4>>C<<1     4>>C<<1     4>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 1.69
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.51

--------


10  structures processed.
#EX N N
PLEASE TYPE YOUR NAME:same
#rest cons4.25a
CONS4.25A RESTORED
#dr atn 1

#1:(HYBRIDIZATION, ARTYPES, HRANGES AND ANYBONDS NOT INDICATED)

 C
  \  --C-
   C-    -C-                  =C--C
   |      | --N-           --C     \
   |     |   |  --N---C--C-  \     \
   |     |   C    |    \//     \     C--C
  /C     C  /     |   / \     \    /
O/  \\ // \C      N--C   C\  /C---C
      C     |    /         \C     |
      |     |    /                 |
       |     | -N                  O
       C\   /C-
         \C/

#dr atn 10

#10:(HYBRIDIZATION, ARTYPES, HRANGES AND ANYBONDS NOT INDICATED)

C
 \
  C-C---C----N
  |     |    |\
  |     |    N \
  |     |    |  N---C-C---C==C
  C     C    |  |    \/     \  \
 / \   / \   C  |   / \     \  C
O   \ /   \ /   N--C   \     C---\-C--O
     C     C   /        \   /    \|
      \     \ /          C-C      C
       \     C                     \
        \   /                       C
         C-C

#dr atn 20

#20:(HYBRIDIZATION, ARTYPES, HRANGES AND ANYBONDS NOT INDICATED)

        C---C
       /   / \
      /   N----\----C
     /   /     \   |
C---C   /       C  |
     \ N       / \ |
      \       /   \|
       \     /     C                N
        C---C       \              / \       C
        |    \       \            /   \     / \
        |     \       \          /     \   /   \
        |      \       C--------N       \ /     \
        O       C     /         |        C       C
                 \   /          |        |       |
                  \ /           |        |       |
                   C            C--------C       C
                                          \     / \
                                           \   /   \
                                            \ /     \
                                             C       C---O
                                             =       |
                                             =       |
                                             =       |
                                             C       C---C
                                              \     /
                                               \   /
                                                \ /
                                                 C

#dr atn 30

#30:(HYBRIDIZATION, ARTYPES, HRANGES AND ANYBONDS NOT INDICATED)

        N-N
       /   =
    C-C     C
   /   \   /
C-C     C-C       N
   \   /   \     / \
    C-C     C---N   C
    |  \   /    |   |
    O   C-C     C---C
               /    |
              C     C=C
               \   /   \
                C-C     C
                   \   /
                    C-C
                    | |
                    O C

#dr atn 40

#40:(HYBRIDIZATION, ARTYPES, HRANGES AND ANYBONDS NOT INDICATED)

        N-N
       =   \
    C-C     C
   /   \   /
C-C     C-C       N   C
   \   /   \     / \ / \
    C-C     C---N   C   C
    |  \   /    |   |   |
    O   C-C     C---C   C
                     \ / \
                      C   C-O
                      =   |
                      C   C-C
                       \ /
                        C

#dr atn 50

#50:(HYBRIDIZATION, ARTYPES, HRANGES AND ANYBONDS NOT INDICATED)

              C
             / \
            C   C-C
            =   |
        C   C   C-O
       / \ / \ /
      N   C   C
      |   |   |
      N---C   C
      |    \ /
      |     C
      |
    C-C   C---N
   /   \  |   |
C-C     C-C   N
   \   /   \ /
    C-C     C
    |  \   /
    O   C-C

#dr atn 60

#60:(HYBRIDIZATION, ARTYPES, HRANGES AND ANYBONDS NOT INDICATED)

    C
    |
    C-C
   /   \
O-C     C     N-N
   \   =      |  \
    C-C       |   C
   /   \      |  / \
  C     C-C   C-C   C
   \   /  |     |   |
    C-C   |     C   C
       \  |    / \ /
        N-N---C   C
              |   |
              C   C-O
               \ /
                C
                |
                C

#dr atn 70

#70:(HYBRIDIZATION, ARTYPES, HRANGES AND ANYBONDS NOT INDICATED)

              C
             / \
            C   C-C
            =   |
        C   C   C-O
       / \ / \ /
      N   C   C
      |   |   |
      N---C   C
      |    \ /
      |     C
      |
    C-C   C---N
   /   \  |   |
C-C     C-C   N
   \   /   \ /
    C-C     C
    |  \   /
    O   C-C

#dr atn 80

#80:(HYBRIDIZATION, ARTYPES, HRANGES AND ANYBONDS NOT INDICATED)

                        C
                       / \
        N-N           C   C-C
       /   =     C    =   |
    C-C     C   / \   C   C-O
   /   \   / \ /   \ / \ /
C-C     C-C   N     C   C
   \   /   \   \    |   |
    C-C     C---N---C   C
    |  \   /         \ /
    O   C-C           C

#dr atn 90

#90:(HYBRIDIZATION, ARTYPES, HRANGES AND ANYBONDS NOT INDICATED)

 C
  \
   C----C---C----N                 C---C
   |       /     |\               =     \
   |      /      | \             =       C---C
O--C     C       |  N---C---C---C       /
    \   / \      |  |    \ /     \     /
     \ /   \     |  |     \/       C---C
      C     \    |  |    C \     /    |
       \     \   C  |   /   \   /     O
        \     \ /   N--N     C-C
         \     C   /
          \     \ /
           C--C--C

#dr atn 100

#100:(HYBRIDIZATION, ARTYPES, HRANGES AND ANYBONDS NOT INDICATED)

                    C-C   O
              C    /   \  |
    C-C-------/-|-N-C     C-C
   /   \    / |/   \   /   \
C-C     C--C  N     C-C     C-C
   \   /    \  \   /   =   /
    C-C      C  N-C     C-C
    |  \    / \ |
    O   C--C   \|
                N

#dr atn 110

#110:(HYBRIDIZATION, ARTYPES, HRANGES AND ANYBONDS NOT INDICATED)

                      O
                      |
 C                    |
  \                   C
   C--C               |\
   |   \     N--N--C-C-|-C--C
   |    \   /  /   |  |
O--C   C=C C  /    |  |
    \ / \ /  /     C--C
     C   C  C     /   |
     |   |   \   /    |
     |   |    \ /     |
     C   |     C      |
      \  |     |      C
       C-C     |     /
          \    |    /
           N-N-C---C

#dr atn 120

#120:(HYBRIDIZATION, ARTYPES, HRANGES AND ANYBONDS NOT INDICATED)

 C
  \          N
   C--C      |
   |   \     |
   |    C----N
O--C    |     \   C--C      O
    \   |      \ /    \    /
     C--C       C      C--C
     |   \       \    /    \
     |    C-C     C--C      C--C
     C    |  \   /    =    /
      \   |   N C      C--C
       \  |   |/
        C-C---N

#dr atn 130

#130:(HYBRIDIZATION, ARTYPES, HRANGES AND ANYBONDS NOT INDICATED)

C
 \
  C--C
  |   \         C-C      O
  |    \       /   \    /
O-C   C-C-N-N-C     C--C
   \ / \       \   /    \
    C   C-C     C-C      C-C
    |   |  \   /   =    /
    C   |   N C     C--C
     \  |   |/
      C-C---N

#dr atn 140

#140:(HYBRIDIZATION, ARTYPES, HRANGES AND ANYBONDS NOT INDICATED)

              N--C---C
              |     / \
              |    /   \
              N---C     C      O
              |    \    |\    /
    O         |     C-C--|-C--C
    |         |         |    |
    |         |         |    |
    C         C         |    C
   / \       /|         |   / \
C-C   C-C----/-C         C--C   C
   \   \=   /   \       /
    C-C C-C     C--N--N

#dr atn 150

#150:(HYBRIDIZATION, ARTYPES, HRANGES AND ANYBONDS NOT INDICATED)

         C--C
        /    \              C
       C      C            / \   O
C     / \    / \          /   C /
 \   /   C--C   N        C    |\/
  C-C    |  |   |        =    C \
   \/     |  |   |     C--C   /   C
  / C----C==|==N--|---N/|   \ /
 O          |   |   /\|    C
            C---N--C  C    |
                       \   |
                        C--C

#
#dr atn 160

#160:(HYBRIDIZATION, ARTYPES, HRANGES AND ANYBONDS NOT INDICATED)

                     C
                    / \
             C     C   C-C
            / \    =   |
           /   \   C   C-O
          /     \ / \ /
         N       C   C
        /|       |   |
       / N       C   C
    C-C   \     / \ /
   /   \   C---N   C
C-C     \  |   |
   \     C-C   N
    \   /   \ /
     C-C     C
     |  \   /
     O   C-C

#
#dr atn 170

#170:(HYBRIDIZATION, ARTYPES, HRANGES AND ANYBONDS NOT INDICATED)

                           C--C
C                         /    \    C
 \                       /      \   |
  C---C---C---N         C        C---|-C--O
  |      /     \        |\      /   |/
  |     /       \       | \    /    C
  |    C     C---N---C---|--C--C    /
  C   / \   /           |     =   /
 / \ /   \ /            |     C--C
O   C     C             |
     \     \            |
      \     \           |
       \     \          |
        \     C----N----N
         C   /
          \ /
           C

#
#dr atn 180

#180:(HYBRIDIZATION, ARTYPES, HRANGES AND ANYBONDS NOT INDICATED)

                                 C
                                /
                    N      C---C
                    |     /    |
                    |    /     |
                    N---C      |
                   /    |    O-C
                  /     |     /
 O   C-C         C      |    /
  \ /   =       /       C---C
   \/     =     /        |   |
  C-C     C---C         |   |
 /   \   /    |         |   |
C     \ /     |         |   |
       C      C         |   |
        \    / \        |   |
         C--C   \       |   |
                 N---C--C   |
                  \     |   C
                   \    |  /
                    N---C-C

#dr atn 190

#190:(HYBRIDIZATION, ARTYPES, HRANGES AND ANYBONDS NOT INDICATED)

C               C--C      O
 \             /    \    /
  C-C-C---N---C      C--C
  |   |  /     \    /    \
  |   | N       C--C      C
O-C   C |      /    =    / \
   \ /| C     /      C--C   C
C---C |/ \   C
 \    C   N /
  \   |   |/
   C--C---N

#dr atn 200

#200:(HYBRIDIZATION, ARTYPES, HRANGES AND ANYBONDS NOT INDICATED)

                 N-C
                /   \
               N-C---C
              /  |   |
             /   |   |
        C---C    |   |
       /    |    C   |
      C     |     \  C
      |     |      C |\
      |     |       \| C---C
O--C--C     C        C/    |
   |   \   / \       /\    |
   |    \ /   C--N--N  \   |
   C-C   C              C--C
    \   =               |   \
     C-C                |    C
                        O

#dr atn 210

#210:(HYBRIDIZATION, ARTYPES, HRANGES AND ANYBONDS NOT INDICATED)

             C---C                    C
            /     \                  /
           /       C===N--N     C---C
          C       /        \   /    |
         / \     /          \ /     |
  C--C==/====C---C            C      |
  |    /         \           |      C--O
  C---C           \          |     /
 /    |            C         |    /
C     |             \        C---C
      O              \      /    |
                      N    /     |
                      |\  C      C
                      | \/|     /
                      N-C\|    /
                          C---C

#sh st
YOU CURRENTLY HAVE 227 CASES, WITH INDICES FROM #1 TO #227

CURRENT DEFINITIONS:
ATOMS(VALENCES IN PARENTHESES): H(1) C(4) N(3) O(2) F(1) BR(1) CL(1)
                                I(1)
SUBSTRUCTURES: BASE DELTA9-11 11NSAT 11SP2 11CYCLE NN SP2NH CUMUL CONJ
               X4 CYC511A CYC511B CCREDBLUE 89SUB BISN2 X=N-NH

MOLECULAR FORMULA IS C 24 H 32 N 4 O 2
#dr atn 220

#220:(HYBRIDIZATION, ARTYPES, HRANGES AND ANYBONDS NOT INDICATED)

C
 \
  \
   C-C--C
   |    |\
   |    | \
   |    |  N---N---C
   |    |   \       \       C---C
   C    |    \       \     =     \
  / \   C   C-N       C---C       \
 O   \ / \ /   \     /     \       C---C
      C   C     N---C       \     /
       \   \   /     \       C---C
        \   \ /       \     /     \
         C   C         C---C       O
          \ /
           C

#sh hist

THESE CONSTRAINTS HAVE BEEN APPLIED (MOST RECENT FIRST):
ALTERNATIVES X=N-NH 0  SP2NH 0 
BISN2, EXACTLY 1
ALTERNATIVES 11CYCLE 0  11SP2 10  11NSAT 10 
NN, AT LEAST 2
CYC511B, NONE
CYC511A, NONE
89SUB, NONE
CCREDBLUE, NONE
CUMUL, NONE
X4, NONE
DELTA9-11, EXACTLY 1

#sh ctable 
FOR WHICH CASE(S):220

#220:

ATOM# TYPE NEIGHBORS    HRANGE ARTYPE HYBRID
  1     C   10           3-3   NON-AR SP3 
  2     C   26  8 FV FV  0-2          SP3  SP2  SP1A 
  3     C   25  9  4 FV  0-1          SP2 
  4     C    3 10        2-2   NON-AR SP3 
  5     C    6  7        2-2   NON-AR SP3 
  6     C    5 11        2-2   NON-AR SP3 
  7     C    5 28  8 FV  0-1          SP3  SP2 
  8     C    2  7  9 FV  0-1  
  9     C    3  8 11 FV  0-1          SP3  SP2  SP1A 
 10     C    1  4 12     1-1   NON-AR SP3 
 11     C    6  9 12     1-1   NON-AR SP3 
 12     C   10 11 29     1-1   NON-AR SP3 
 13     C   20           3-3   NON-AR SP3 
 14     C   27 18 FV FV  0-2          SP2 
 15     C   16 17        2-2   NON-AR SP3 
 16     C   15 23        2-2   NON-AR SP3 
 17     C   15 28 18 FV  0-1          SP3  SP2 
 18     C   14 17 22 FV  0-1          SP3  SP2  SP1A 
 19     C   20 21        2-2   NON-AR SP3 
 20     C   13 19 24     1-1   NON-AR SP3 
 21     C   19 22 22     1-1   NON-AR SP2 
 22     C   18 21 21 23  0-0   NON-AR SP2 
 23     C   16 22 24     1-1   NON-AR SP3 
 24     C   20 23 30     1-1   NON-AR SP3 
 25     N   27  3 26     0-0          SP3 
 26     N    2 25 28     0-0          SP3 
 27     N   25 14        1-1          SP3 
 28     N    7 26 17     0-0          SP3 
 29     O   12           1-1   NON-AR SP3 
 30     O   24           1-1   NON-AR SP3 
BONDS 18-14, 18-17, 9-3, 9-8, 8-2 AND 8-7 
       ARE OF TYPE 'ANY'

Atoms with 'colours' :
18 RED 
17 RED 
14 ORANGE 
11 BLUE 
9 BLUE 
8 BLUE 
7 BLUE 
2 GREEN 

#sh ctable 210

#210:

ATOM# TYPE NEIGHBORS    HRANGE ARTYPE HYBRID
  1     C   11           3-3   NON-AR SP3 
  2     C   25  6 FV FV  0-2  
  3     C    4  5        2-2   NON-AR SP3 
  4     C    3 10        2-2   NON-AR SP3 
  5     C    3 27  6 FV  0-1          SP3  SP2 
  6     C    2  5  9 FV  0-1  
  7     C   11  8        2-2   NON-AR SP3 
  8     C   26  7  9     1-1   NON-AR SP3 
  9     C    6  8 10 FV  0-1   NON-AR SP3  SP2  SP1A 
 10     C    4  9 12 FV  0-1   NON-AR SP3  SP2 
 11     C    1  7 12     1-1   NON-AR SP3 
 12     C   10 11 29     1-1   NON-AR SP3 
 13     C   20           3-3   NON-AR SP3 
 14     C   27 18 FV FV  0-2          SP3  SP2  SP1A 
 15     C   16 17        2-2   NON-AR SP3 
 16     C   15 23        2-2   NON-AR SP3 
 17     C   15 28 28 18  0-0          SP2 
 18     C   14 17 22 FV  0-1          SP3  SP2  SP1A 
 19     C   20 21        2-2   NON-AR SP3 
 20     C   13 19 24     1-1   NON-AR SP3 
 21     C   19 22 22     1-1   NON-AR SP2 
 22     C   18 21 21 23  0-0   NON-AR SP2 
 23     C   16 22 24     1-1   NON-AR SP3 
 24     C   20 23 30     1-1   NON-AR SP3 
 25     N    2 27 FV     0-1          SP3  SP2 
 26     N    8 28        1-1   NON-AR SP3 
 27     N    5 25 14     0-0          SP3 
 28     N   26 17 17     0-0          SP2 
 29     O   12           1-1   NON-AR SP3 
 30     O   24           1-1   NON-AR SP3 
BONDS 25-2, 18-14, 10-9, 9-6, 6-2 AND 6-5 
       ARE OF TYPE 'ANY'

Atoms with 'colours' :
18 RED 
17 RED 
14 ORANGE 
10 BLUE 
9 BLUE 
6 BLUE 
5 BLUE 
2 GREEN 

#dr n 210

#210:(HYBRIDIZATION, ARTYPES AND HRANGES NOT INDICATED)
NON-C ATOMS: 25->N, 26->N, 27->N, 28->N, 29->O, 30->O
BONDS 25-2, 18-14, 10-9, 9-6, 6-2 AND 6-5 
       ARE OF TYPE 'ANY'

             16---15                   1
             /     \                  /
            /      17===2--26    7---11
          23       /    8   \   /    |
      2   / \     /          \ /     |
  19--1==/====2---18           8      |
   |    /    2    \           |     12--29
  20---24          \          |     /
  /    |           14         |    /
13     |             \        9---10
      30              \      /    |
                      27    /     |
                       |\  6      4
                       | \/|     /
                      25-2\|    /
                           5---3

#dr n 220

#220:(HYBRIDIZATION, ARTYPES AND HRANGES NOT INDICATED)
NON-C ATOMS: 25->N, 26->N, 27->N, 28->N, 29->O, 30->O
BONDS 18-14, 18-17, 9-3, 9-8, 8-2 AND 8-7 
       ARE OF TYPE 'ANY'

1
 \
  \
  10-4--3
   |    |\
   |    | \
   |    | 25---2---14
   |    |   \  7    \      21---19
  12    |    \       \     =     \
  / \   9   2-26     18---22      \
29   \ / \ /   \     /     \      20---13
     11   8    28---17      \     /
       \   \   /     \      23---24
        \   \ /       \     /     \
         6   7        15---16      30
          \ /
           5

#ex
DO YOU WANT TO SAVE YOUR SESSION ON FILE?:n
DO YOU WANT TO SAVE THE RECORDING OF YOUR SESSION ON YOUR OWN FILE?:n
PLEASE TYPE YOUR NAME:IAAKOV
#EXIT
DO YOU WANT TO SAVE YOUR SESSION ON FILE?:N
DO YOU WANT TO SAVE THE RECORDING OF YOUR SESSION ON YOUR OWN FILE?:N
PLEASE TYPE YOUR NAME: IAAKOV /RANGEC TEST/ 3 SHVAT 5742
#SEARCH MYLIB PROB.SES CH3 CH2
CH3 AND CH2 DEFINED
#DEF MOLFORM C 5 F O H 11
MOLECULAR FORMULA DEFINED
#DEF SUBS ASSYM
(NEW SUBSTRUCTURE)
>CHAIN 3
>AT 1 F
>AT 3 O
>HRANG 3 1 1 2 1 1
>SHOW

SUBSTRUCTURE ASSYM:

ATOM# TYPE NEIGHBORS HRANGE
  1     F    2
  2     C    3  1     1-1  
  3     O    2        1-1  

>DONE
ASSYM DEFINED
#CONST ASSYM EXACTLY 1
.
1 CASE WAS OBTAINED
#CONST CH3 AT LEAST 1
#.
1 CASE WAS OBTAINED
#CONST CH2 AT LEAST 1
#.
1 CASE WAS OBTAINED
#EXIT
DO YOU WANT TO SAVE YOUR SESSION ON FILE?:Y
FILE NAME: RASSYM.SES
SAVED ON RASSYM.SES
DO YOU WANT TO SAVE THE RECORDING OF YOUR SESSION ON YOUR OWN FILE?:N
PLEASE TYPE YOUR NAME:H
#RE DOUBLE.STR
DOUBLE.STR RESTORED
#EM NMRA
Items for NMR analysis: GDB2,GDB3,GDB4,GDB6,GDB7,GDB8,GDB10,GDB11,GDB16,
...GDB17,GDB20,GDB21,GDB26,GDB27,GDB29,GDB31,GDB32,GDB35,GDB36,GDB38,
...GDB41,GDB45,GDB46,GDB47,GDB51
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HCODE
DATA OUTPUT FILE: METCO3.DAT
GDB2

CH2= 1 

   3   H      3   H      3   H
    \ /        \ /        \ /
     C          C          C
     =          =          =
     =          =          =
     C          C          C
    / \        / \        / \
  *H   H      H   H*    *H   H*

    ONE        ZERO   BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH= 2 Assigned Shift?N

-CH2- 3 

      H*          H           H*
      |           |           |
   4>>C<<2     4>>C<<2     4>>C<<2
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 3.3

-NH2  4 Assigned Shift?N

--------

GDB3

CH2= 1 

   5   3      5   3      5   3
    \ /        \ /        \ /
     C          C          C
     =          =          =
     =          =          =
     C          C          C
    / \        / \        / \
  *H   H      H   H*    *H   H*

    ONE        ZERO   BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 3 

      H*          H           H*
      |           |           |
   4>>C<<2     4>>C<<2     4>>C<<2
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 4.17

--------

GDB4

CH2= 1 

   5   3      5   3      5   3
    \ /        \ /        \ /
     C          C          C
     =          =          =
     =          =          =
     C          C          C
    / \        / \        / \
  *H   H      H   H*    *H   H*

    ONE        ZERO   BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 3 

      H*          H           H*
      |           |           |
   4>>C<<2     4>>C<<2     4>>C<<2
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 4.15

--------

GDB6

CH2= 1 

   3   H      3   H      3   H
    \ /        \ /        \ /
     C          C          C
     =          =          =
     =          =          =
     C          C          C
    / \        / \        / \
  *H   H      H   H*    *H   H*

    ONE        ZERO   BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH= 2 Assigned Shift?N

-CH2- 3 

      H*          H           H*
      |           |           |
   4>>C<<2     4>>C<<2     4>>C<<2
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 3.93

--------

GDB7

CH2= 1 

   3   H      3   H      3   H
    \ /        \ /        \ /
     C          C          C
     =          =          =
     =          =          =
     C          C          C
    / \        / \        / \
  *H   H      H   H*    *H   H*

    ONE        ZERO   BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH= 2 Assigned Shift?N

-CH2- 3 

      H*          H           H*
      |           |           |
   4>>C<<2     4>>C<<2     4>>C<<2
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 3.87

--------

GDB8

CH2= 1 

   3   H      3   H      3   H
    \ /        \ /        \ /
     C          C          C
     =          =          =
     =          =          =
     C          C          C
    / \        / \        / \
  *H   H      H   H*    *H   H*

    ONE        ZERO   BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH= 2 Assigned Shift?N

-CH2- 3 

      H*          H           H*
      |           |           |
   4>>C<<2     4>>C<<2     4>>C<<2
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 4.13

-OH 4 Assigned Shift?N

--------

GDB10

CH2= 1 

   3   H      3   H      3   H
    \ /        \ /        \ /
     C          C          C
     =          =          =
     =          =          =
     C          C          C
    / \        / \        / \
  *H   H      H   H*    *H   H*

    ONE        ZERO   BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH= 2 Assigned Shift?N

-CH2- 3 

      H*          H           H*
      |           |           |
   4>>C<<2     4>>C<<2     4>>C<<2
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 3.3

-NH2  4 Assigned Shift?N

--------

GDB11

CH2= 1 

   3   H      3   H      3   H
    \ /        \ /        \ /
     C          C          C
     =          =          =
     =          =          =
     C          C          C
    / \        / \        / \
  *H   H      H   H*    *H   H*

    ONE        ZERO   BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH= 2 Assigned Shift?N

-CH2- 3 

      H*          H           H*
      |           |           |
   4>>C<<2     4>>C<<2     4>>C<<2
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 3.15

--------

GDB16

CH2= 1 

   5   3      5   3      5   3
    \ /        \ /        \ /
     C          C          C
     =          =          =
     =          =          =
     C          C          C
    / \        / \        / \
  *H   H      H   H*    *H   H*

    ONE        ZERO   BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 3 

      H*          H           H*
      |           |           |
   4>>C<<2     4>>C<<2     4>>C<<2
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 2.7

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 1.92

-CH2- 5 

      H*          H           H*
      |           |           |
   4>>C<<2     4>>C<<2     4>>C<<2
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

--------

GDB17

CH2= 1 

   3   H      3   H      3   H
    \ /        \ /        \ /
     C          C          C
     =          =          =
     =          =          =
     C          C          C
    / \        / \        / \
  *H   H      H   H*    *H   H*

    ONE        ZERO   BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH= 2 Assigned Shift?N

-CH2- 3 

      H*          H           H*
      |           |           |
   4>>C<<2     4>>C<<2     4>>C<<2
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 4.2

-CH= 5 Assigned Shift?N

CH2= 6 

   4   H      4   H      4   H
    \ /        \ /        \ /
     C          C          C
     =          =          =
     =          =          =
     C          C          C
    / \        / \        / \
  *H   H      H   H*    *H   H*

    ONE        ZERO   BOTH OR NONE

WHICH *H(s) TO PROCESS? N

--------

GDB20

CH2= 1 

   3   H      3   H      3   H
    \ /        \ /        \ /
     C          C          C
     =          =          =
     =          =          =
     C          C          C
    / \        / \        / \
  *H   H      H   H*    *H   H*

    ONE        ZERO   BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH= 2 Assigned Shift?N

-CH2- 3 

      H*          H           H*
      |           |           |
   4>>C<<2     4>>C<<2     4>>C<<2
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 3.97

-CH2- 5 

      H*          H           H*
      |           |           |
   6>>C<<4     6>>C<<4     6>>C<<4
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH= 6 Assigned Shift?N

CH2= 7 

   5   H      5   H      5   H
    \ /        \ /        \ /
     C          C          C
     =          =          =
     =          =          =
     C          C          C
    / \        / \        / \
  *H   H      H   H*    *H   H*

    ONE        ZERO   BOTH OR NONE

WHICH *H(s) TO PROCESS? N

--------

GDB21

CH2= 1 

   8   3      8   3      8   3
    \ /        \ /        \ /
     C          C          C
     =          =          =
     =          =          =
     C          C          C
    / \        / \        / \
  *H   H      H   H*    *H   H*

    ONE        ZERO   BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 5 

      H*          H           H*
      |           |           |
   6>>C<<4     6>>C<<4     6>>C<<4
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 4.22

-CH3 6 Assigned Shift?N

-CH3 8 Assigned Shift?N

--------

GDB26

-CH3 1 Assigned Shift?N

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 4.28

-CH= 5 Assigned Shift?N

-CH= 6 Assigned Shift?N

-CH2- 9 

      H*          H           H*
      |           |           |
  10>>C<<8    10>>C<<8    10>>C<<8
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH3 10 Assigned Shift?N

--------

GDB27

-CH3 1 Assigned Shift?N

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 4.27

-CH= 5 Assigned Shift?N

-CH= 6 Assigned Shift?N

-CH2- 9 

      H*          H           H*
      |           |           |
  10>>C<<8    10>>C<<8    10>>C<<8
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH3 10 Assigned Shift?N

--------

GDB29

-CH3 1 Assigned Shift?N

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 4.23

-CH= 5 Assigned Shift?N

-CH= 6 Assigned Shift?N

-CH= 8 Assigned Shift?N

-CH= 9 Assigned Shift?N

-CH= 10 Assigned Shift?N

--------

GDB31

-CH3 1 Assigned Shift?N

-CH= 2 Assigned Shift?N

-CH= 3 Assigned Shift?N

-C*H= 5 Assigned Shift?N

-C*H= 6 Assigned Shift?N

-CH2- 9 

      H*          H           H*
      |           |           |
  10>>C<<8    10>>C<<8    10>>C<<8
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 5.87

-C*H= 12 Assigned Shift?N

--------

GDB32

CH2= 1 

   3   H      3   H      3   H
    \ /        \ /        \ /
     C          C          C
     =          =          =
     =          =          =
     C          C          C
    / \        / \        / \
  *H   H      H   H*    *H   H*

    ONE        ZERO   BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH= 2 Assigned Shift?N

-CH2- 3 

      H*          H           H*
      |           |           |
   4>>C<<2     4>>C<<2     4>>C<<2
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 3.3

-C*H= 5 Assigned Shift?N

-C*H= 6 Assigned Shift?N

-CH2- 9 

      H*          H           H*
      |           |           |
  10>>C<<8    10>>C<<8    10>>C<<8
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 5.88

-C*H= 12 Assigned Shift?N

--------

GDB35

CH2= 1 

   3   H      3   H      3   H
    \ /        \ /        \ /
     C          C          C
     =          =          =
     =          =          =
     C          C          C
    / \        / \        / \
  *H   H      H   H*    *H   H*

    ONE        ZERO   BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH= 2 Assigned Shift?N

-CH2- 3 

      H*          H           H*
      |           |           |
   4>>C<<2     4>>C<<2     4>>C<<2
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 3.3

-C*H= 5 Assigned Shift?N

-C*H= 8 Assigned Shift?N

-C*H= 9 Assigned Shift?N

-OH 10 Assigned Shift?N

-CH3 12 Assigned Shift?N

--------

GDB36

CH2= 1 

   3   H      3   H      3   H
    \ /        \ /        \ /
     C          C          C
     =          =          =
     =          =          =
     C          C          C
    / \        / \        / \
  *H   H      H   H*    *H   H*

    ONE        ZERO   BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH= 2 Assigned Shift?N

-CH2- 3 

      H*          H           H*
      |           |           |
   4>>C<<2     4>>C<<2     4>>C<<2
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 4.68

-CH= 6 Assigned Shift?N

-CH= 7 Assigned Shift?N

-CH2- 10 

      H*          H           H*
      |           |           |
  11>>C<<9    11>>C<<9    11>>C<<9
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH= 11 Assigned Shift?N

CH2= 12 

  10   H     10   H     10   H
    \ /        \ /        \ /
     C          C          C
     =          =          =
     =          =          =
     C          C          C
    / \        / \        / \
  *H   H      H   H*    *H   H*

    ONE        ZERO   BOTH OR NONE

WHICH *H(s) TO PROCESS? N

--------

GDB38

-CH3 1 Assigned Shift?N

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 4.38

-CH= 6 Assigned Shift?N

-C*H= 8 Assigned Shift?N

-C*H= 9 Assigned Shift?N

-C*H= 10 Assigned Shift?N

-C*H= 11 Assigned Shift?N

-C*H= 12 Assigned Shift?N

--------

GDB41

-CH2- 1 

      H*          H           H*
      |           |           |
   6>>C<<2     6>>C<<2     6>>C<<2
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 3.57

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 1.62

-CH2- 3 

      H*          H           H*
      |           |           |
   4>>C<<2     4>>C<<2     4>>C<<2
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 1.62

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 5 

      H*          H           H*
      |           |           |
   6>>C<<4     6>>C<<4     6>>C<<4
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH= 8 Assigned Shift?N

-CH= 9 Assigned Shift?N

-CH= 10 Assigned Shift?N

-CH= 11 Assigned Shift?N

-C*H= 13 Assigned Shift?N

-C*H= 14 Assigned Shift?N

-CH2- 17 

      H*          H           H*
      |           |           |
  18>>C<<16    18>>C<<16    18>>C<<16
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 5.93

-C*H= 20 Assigned Shift?N

--------

GDB45

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 4.08

-CH= 3 Assigned Shift?N

-CH= 4 Assigned Shift?N

-CH2- 5 

      H*          H           H*
      |           |           |
   6>>C<<4     6>>C<<4     6>>C<<4
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? N

--------

GDB46

-CH3 1 Assigned Shift?N

-CH= 2 Assigned Shift?N

-CH= 3 Assigned Shift?N

-CH2- 4 

      H*          H           H*
      |           |           |
   5>>C<<3     5>>C<<3     5>>C<<3
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 4.07

-OH 5 Assigned Shift?N

--------

GDB47

CH2= 1 

   8   3      8   3      8   3
    \ /        \ /        \ /
     C          C          C
     =          =          =
     =          =          =
     C          C          C
    / \        / \        / \
  *H   H      H   H*    *H   H*

    ONE        ZERO   BOTH OR NONE

WHICH *H(s) TO PROCESS? N

-CH2- 3 

      H*          H           H*
      |           |           |
   4>>C<<2     4>>C<<2     4>>C<<2
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 3.46

--------

GDB51

-CH= 4 Assigned Shift?N

-CH2- 6 

      H*          H           H*
      |           |           |
   7>>C<<5     7>>C<<5     7>>C<<5
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? B
Assigned Shift?
Shift value : 4.42

-CH3 7 Assigned Shift?N

--------


25  structures processed.
#EX N N
PLEASE TYPE YOUR NAME:Y
#SCHMITZ
SCHMITZ IS NOT AN EXPECTED KEYWORD HERE
#?
CONSTRAINT ALTERNATIVE GENERATE DRAW DEFINE FIX SHOW
FORGET SEARCH SAVE RESTORE PRESUPPOSE SURVEY BLEACH EXIT
#RESTORE
INPUT FILE:MACRTI.003
MACRTI.003 RESTORED
#SH ST
YOU CURRENTLY HAVE NO CASES

CURRENT DEFINITIONS:
ATOMS(VALENCES IN PARENTHESES): H(1) C(4) N(3) O(2)
SUBSTRUCTURES: CO OH PRIMARYOH SECONDARYOH EPOXIDES CYCLOPROPANONES
               PEROXIDE ESTER PENTENYL

MOLECULAR FORMULA IS C 35 H 52 O 13
#DE S TRIOXYPROPYL
(NEW SUBSTRUCTURE)
>C 5;B 3 1 4 1;A 1 O 6 O 7 O;H 1 0 1 2 2 2 3 1 1 4 1 1 5 0 0 6 0 1 7 1 1
I TAKE C TO MEAN CHAIN
I TAKE B TO MEAN BRANCH
I TAKE A TO MEAN ATNAME
I TAKE H TO MEAN HRANGE
>D A N
I TAKE D TO MEAN DRAW
SUBSTRUCTURE TRIOXYPROPYL:(HRANGES NOT INDICATED)
      O
      |
      C
     / \
O-C-C   C
    |
    O

SUBSTRUCTURE TRIOXYPROPYL:(HRANGES NOT INDICATED)
NON-C ATOMS: 1->O, 6->O, 7->O
      7
      |
      4
     / \
1-2-3   5
    |
    6

>F 5 3
>S
I TAKE S TO MEAN SHOW

SUBSTRUCTURE TRIOXYPROPYL:

ATOM# TYPE NEIGHBORS    HRANGE
  1     O    2           0-1  
  2     C    3  1        2-2  
  3     C    6  4  2     1-1  
  4     C    7  5  3     1-1  
  5     C    4 FV FV FV  0-0  
  6     O    3           0-1  
  7     O    4           1-1  

>DONE
TRIOXYPROPYL DEFINED
#
#DE S METHOXY
(NEW SUBSTRUCTURE)
>C 2;A 1 O; H 1 0 0 2 3 3
I TAKE C TO MEAN CHAIN
I TAKE A TO MEAN ATNAME
I TAKE H TO MEAN HRANGE
>D A N
I TAKE D TO MEAN DRAW
SUBSTRUCTURE METHOXY:(HRANGES NOT INDICATED)
O-C

SUBSTRUCTURE METHOXY:(HRANGES NOT INDICATED)
NON-C ATOMS: 1->O
1-2

>S
I TAKE S TO MEAN SHOW

SUBSTRUCTURE METHOXY:

ATOM# TYPE NEIGHBORS HRANGE
  1     O    2        0-0  
  2     C    1        3-3  

>DONE
METHOXY DEFINED
#DE S CYCLOBUTANONE
(NEW SUBSTRUCTURE)
>R 4;B 1 1; A 5 O;J 1 5;
I TAKE B TO MEAN BRANCH
I TAKE A TO MEAN ATNAME
>D A N
I TAKE D TO MEAN DRAW
SUBSTRUCTURE CYCLOBUTANONE:
  C
 / \
C   C=O
 \ /
  C

SUBSTRUCTURE CYCLOBUTANONE:
NON-C ATOMS: 5->O
  2
 / \
3   1=5
 \ /
  4

>S
I TAKE S TO MEAN SHOW

SUBSTRUCTURE CYCLOBUTANONE:

ATOM# TYPE NEIGHBORS
  1     C    5  5  4  2
  2     C    3  1
  3     C    4  2
  4     C    1  3
  5     O    1  1

>DONE
CYCLOBUTANONE DEFINED
#DE S GAMMALACTONE
(NEW SUBSTRUCTURE)
>R 5;B 1 1;J 1 6;A 5 O 6 O;H 2 0 1 3 0 1 4 2 2
I TAKE B TO MEAN BRANCH
I TAKE A TO MEAN ATNAME
I TAKE H TO MEAN HRANGE
>D A N
I TAKE D TO MEAN DRAW
SUBSTRUCTURE GAMMALACTONE:(HRANGES NOT INDICATED)
    C-C
   /  |
O=C-O-C

SUBSTRUCTURE GAMMALACTONE:(HRANGES NOT INDICATED)
NON-C ATOMS: 5->O, 6->O
    2-3
   /  |
6=1-5-4

>S
I TAKE S TO MEAN SHOW

SUBSTRUCTURE GAMMALACTONE:

ATOM# TYPE NEIGHBORS    HRANGE
  1     C    6  6  5  2
  2     C    3  1        0-1  
  3     C    4  2        0-1  
  4     C    5  3        2-2  
  5     O    1  4
  6     O    1  1

>DONE
GAMMALACTONE DEFINED
#DE S DELTA LACTONE
(NEW SUBSTRUCTURE)
LACTONE IS NOT AN EXPECTED KEYWORD HERE
ERASING ...LACTONE
>R 6;B 1 1; J 1 7; A6 O 7 O;H 2 0 1 3 0 1 4 0 1 5 2 2
I TAKE B TO MEAN BRANCH
A6 IS NOT AN EXPECTED KEYWORD HERE
ERASING ...A6 O 7 O; H 2 0 1 3 0 1 4 0 1 5 2 2
>A 6 O 7 O; H 2 0 1 3 0 1 4 0 1 5 2 2
I TAKE A TO MEAN ATNAME
I TAKE H TO MEAN HRANGE
>D A N
I TAKE D TO MEAN DRAW
SUBSTRUCTURE DELTA:(HRANGES NOT INDICATED)
    O-C
   /   \
O=C     C
   \   /
    C-C

SUBSTRUCTURE DELTA:(HRANGES NOT INDICATED)
NON-C ATOMS: 6->O, 7->O
    6-5
   /   \
7=1     4
   \   /
    2-3

>S
I TAKE S TO MEAN SHOW

SUBSTRUCTURE DELTA:

ATOM# TYPE NEIGHBORS    HRANGE
  1     C    7  7  6  2
  2     C    3  1        0-1  
  3     C    4  2        0-1  
  4     C    5  3        0-1  
  5     C    6  4        2-2  
  6     O    1  5
  7     O    1  1

>DONE
DELTA DEFINED
#
#CONSTRAINT
SUBSTRUCTURE NAME:
#CYCLOPROPANONES
CYCLOPROPANONES IS NOT AN EXPECTED KEYWORD HERE
#?
CONSTRAINT ALTERNATIVE GENERATE DRAW DEFINE FIX SHOW
FORGET SEARCH SAVE RESTORE PRESUPPOSE SURVEY BLEACH EXIT
#
#CONSTRAINT
SUBSTRUCTURE NAME:
#CYCLOPROPANONES
CYCLOPROPANONES IS NOT AN EXPECTED KEYWORD HERE
#
#?
CONSTRAINT ALTERNATIVE GENERATE DRAW DEFINE FIX SHOW
FORGET SEARCH SAVE RESTORE PRESUPPOSE SURVEY BLEACH EXIT
#CONSTRAINT
SUBSTRUCTURE NAME:
#?
CONSTRAINT ALTERNATIVE GENERATE DRAW DEFINE FIX SHOW
FORGET SEARCH SAVE RESTORE PRESUPPOSE SURVEY BLEACH EXIT
#
#
#
#
#
#SAMACRTI.005
SAMACRTI.005 IS NOT AN EXPECTED KEYWORD HERE
#SA MACRTI.005
SAVED ON MACRTI.005
#SH ST
YOU CURRENTLY HAVE NO CASES

CURRENT DEFINITIONS:
ATOMS(VALENCES IN PARENTHESES): H(1) C(4) N(3) O(2)
SUBSTRUCTURES: CO OH PRIMARYOH SECONDARYOH EPOXIDES CYCLOPROPANONES
               PEROXIDE ESTER PENTENYL TRIOXYPROPYL METHOXY
               CYCLOBUTANONE GAMMALACTONE DELTA

MOLECULAR FORMULA IS C 35 H 52 O 13
#
#
#CONSTRAINT
SUBSTRUCTURE NAME:
#?
CONSTRAINT ALTERNATIVE GENERATE DRAW DEFINE FIX SHOW
FORGET SEARCH SAVE RESTORE PRESUPPOSE SURVEY BLEACH EXIT
#CONSTRAINT
SUBSTRUCTURE NAME:?
THE NAME OF A DEFINED
SUBSTRUCTURE
SUBSTRUCTURE NAME:CYCLOPROPANONES
RANGE OF OCCURRENCES:NONE
.
1 CASE WAS OBTAINED
#CONSTRAINT
SUBSTRUCTURE NAME:CYCLOBUTANONE
RANGE OF OCCURRENCES:NONE
.


1 CASE WAS OBTAINED
#CONSTRAINT
SUBSTRUCTURE NAME:
#EPOXIDES ;NONE
EPOXIDES IS NOT AN EXPECTED KEYWORD HERE
ERASING ...EPOXIDES; NONE
#CONSTRAINT
SUBSTRUCTURE NAME:EPOXIDES
RANGE OF OCCURRENCES:NONE
.
1 CASE WAS OBTAINED
#
#CONSTRAINT
SUBSTRUCTURE NAME:PEROXIDE
RANGE OF OCCURRENCES:
##
#RESTORE MACRTI.005
MACRTI.005 RESTORED
#SH ST
YOU CURRENTLY HAVE NO CASES

CURRENT DEFINITIONS:
ATOMS(VALENCES IN PARENTHESES): H(1) C(4) N(3) O(2)
SUBSTRUCTURES: CO OH PRIMARYOH SECONDARYOH EPOXIDES CYCLOPROPANONES
               PEROXIDE ESTER PENTENYL TRIOXYPROPYL METHOXY
               CYCLOBUTANONE GAMMALACTONE DELTA

MOLECULAR FORMULA IS C 35 H 52 O 13
#CONSTRAINT
SUBSTRUCTURE NAME:PEROXIDE
RANGE OF OCCURRENCES:NONE
.
1 CASE WAS OBTAINED
#CONSTRAINT
SUBSTRUCTURE NAME:SECONDARYOH
RANGE OF OCCURRENCES:AT LEAST 3
#.DD.
2 CASES WERE OBTAINED
#CONSTRAINT
SUBSTRUCTURE NAME:PRIMARYOH
RANGE OF OCCURRENCES:AT MOST 1
..
2 CASES WERE OBTAINED
#CONSTRAINT
SUBSTRUCTURE NAME:CO
RANGE OF OCCURRENCES:AT LEAST 4
#.#.
2 CASES WERE OBTAINED
#CONSTRAINT
SUBSTRUCTURE NAME:METHOXY
RANGE OF OCCURRENCES:EXACTLY 1
#.#.
2 CASES WERE OBTAINED
#CONSTRAINT
SUBSTRUCTURE NAME:GAMMALACTONE
RANGE OF OCCURRENCES:NONE
..
2 CASES WERE OBTAINED
#CONSTRAINT
SUBSTRUCTURE NAME:DELTA
RANGE OF OCCURRENCES:AT MOST 1
..
2 CASES WERE OBTAINED
#CONSTRAINT
SUBSTRUCTURE NAME:CYCLOPROPANONES
RANGE OF OCCURRENCES:NONE
..
2 CASES WERE OBTAINED
#CONSTRAINT
SUBSTRUCTURE NAME:CYCLOBUTANONE
RANGE OF OCCURRENCES:NONE
..
2 CASES WERE OBTAINED
#CONSTRAINT
SUBSTRUCTURE NAME:EPOXIDES
RANGE OF OCCURRENCES:NONE
..
2 CASES WERE OBTAINED
#SA MACRTI.006
SAVED ON MACRTI.006
#?
CONSTRAINT ALTERNATIVE GENERATE DRAW DEFINE FIX SHOW
FORGET SEARCH SAVE RESTORE PRESUPPOSE SURVEY BLEACH EXIT
#GENERATE
##
#RESTORE MACRTI.006
MACRTI.006 RESTORED
#SHOW HISTORY

THESE CONSTRAINTS HAVE BEEN APPLIED (MOST RECENT FIRST):
EPOXIDES, NONE
CYCLOBUTANONE, NONE
CYCLOPROPANONES, NONE
DELTA, AT MOST 1
GAMMALACTONE, NONE
METHOXY, EXACTLY 1
CO, AT LEAST 4
PRIMARYOH, AT MOST 1
SECONDARYOH, AT LEAST 3
PEROXIDE, NONE

#GENERATE
##
#RESTORE MACRTI.006
MACRTI.006 RESTORED
#SHOW STATUS
YOU CURRENTLY HAVE 2 CASES, WITH INDICES FROM #1 TO #2

CURRENT DEFINITIONS:
ATOMS(VALENCES IN PARENTHESES): H(1) C(4) N(3) O(2)
SUBSTRUCTURES: CO OH PRIMARYOH SECONDARYOH EPOXIDES CYCLOPROPANONES
               PEROXIDE ESTER PENTENYL TRIOXYPROPYL METHOXY
               CYCLOBUTANONE GAMMALACTONE DELTA

MOLECULAR FORMULA IS C 35 H 52 O 13
#GENERATE
##
#HELP
HELP IS NOT AN EXPECTED KEYWORD HERE
#H
H IS NOT AN EXPECTED KEYWORD HERE
#^C
^C IS NOT AN EXPECTED KEYWORD HERE
#MOLFORM
MOLFORM IS NOT AN EXPECTED KEYWORD HERE
#LIST
LIST IS NOT AN EXPECTED KEYWORD HERE
#
 IS NOT AN EXPECTED KEYWORD HERE
#CONGEN
CONGEN IS NOT AN EXPECTED KEYWORD HERE
#^
^ IS NOT AN EXPECTED KEYWORD HERE
#Q
Q IS NOT AN EXPECTED KEYWORD HERE
#CONSTR
CONSTR IS NOT AN EXPECTED KEYWORD HERE
#CONSTRAINT
CONSTRAINT IS NOT AN EXPECTED KEYWORD HERE
#FORM
FORM IS NOT AN EXPECTED KEYWORD HERE
#?
GENERATE IMBED PRUNE DRAW DEFINE FIX SHOW FORGET
SEARCH SAVE RESTORE EXIT SURVEY STEREO AROMATIZE
#
#DEFINE
DEFINITION TYPE:MOLFORM
THE MOLECULAR FORMULA IS ALREADY DEFINED.  PLEASE USE THE
FIX COMMAND IF YOU WANT TO CHANGE IT.
#FIX
DEFINITION TYPE:MOLFORM
NOTE: CHANGING THE MOLECULAR FORMULA AT THIS POINT MAY LEAD TO
CONFUSION, SINCE YOUR STRUCTURES STILL REFLECT THE OLD FORMULA
SHALL I PROCEED ANYWAY?:Y
MOLECULAR FORMULA:C 6 H 6
MOLECULAR FORMULA REDEFINED
#DEFINE
DEFINITION TYPE:SUBSTRUCTURE
NAME:A
(NEW SUBSTRUCTURE)
>RING
RING SIZE:6
>DRAW
TYPE OF DRAWING:NUMBERED

SUBSTRUCTURE A:

  2-3
 /   \
1     4
 \   /
  6-5

>DONE
A DEFINED
#GENERATE
SUPERATOM:
'COLLAPSED' FORMULA IS C 6 H 6
CONSTRAINT:N
N IS NOT AN EXPECTED KEYWORD HERE
CONSTRAINT:
........................................................................
........................................................................
........................................................................
.
217 STRUCTURES WERE GENERATED
#PRUNE
CONSTRAINT:A
A IS NOT AN EXPECTED KEYWORD HERE
CONSTRAINT:SUBSTRUCTURE
SUBSTRUCTURE NAME:A
RANGE OF OCCURRENCES:1
I WAS EXPECTING A WORD
RANGE OF OCCURRENCES:ONE
ONE IS NOT AN EXPECTED KEYWORD HERE
RANGE OF OCCURRENCES:?
PLEASE GIVE ME A RANGE IN ONE OF THE FOLLOWING FORMS:
NONE     AT LEAST X     AT MOST X     EXACTLY X     RANGE X TO Y
WHERE X AND Y ARE POSITIVE INTEGERS (LESS THAN 100) WHICH YOU SUPPLY
THE WORDS 'AT' AND 'TO' ARE OPTIONAL
RANGE OF OCCURRENCES:EXACTLY ONE
I WAS EXPECTING A NUMBER
ERASING ...ONE
NUMBER:1
CONSTRAINT:
******************************************************.*******.****..*.*
*******.****************************.******.****************************
************************************************************************
*
8 STRUCTURES SURVIVED PRUNING
#GENERATE
SUPERATOM:
'COLLAPSED' FORMULA IS C 6 H 6
CONSTRAINT:
........................................................................
........................................................................
........................................................................
.
217 STRUCTURES WERE GENERATED
#PRUNE
CONSTRAINT:SUBSTRUCTURE
SUBSTRUCTURE NAME:A
RANGE OF OCCURRENCES:EXACTLY 1
CONSTRAINT:
******************************************************.*******.****..*.*
*******.****************************.******.****************************
************************************************************************
*
8 STRUCTURES SURVIVED PRUNING
#DD 
DD IS NOT AN EXPECTED KEYWORD HERE
#DRAW
TYPE OF DRAWING:ATNAMED
ITEMS TO BE DRAWN:(1 8)

#55:

C-C---C
 \|\ / \
  C-C---C

#63:

  C-C
 /|\/|
C-C C
   \|
    C

#68:

  C C
 /=\/|
C C C
 \|/
  C

#69:

    C
   /=\
  C--=-C
 /  = |
C---C-C

#71:

  C
 /=\
C = C-C
 \= |/
  C-C

#80:

  C---C
 / \  |
C   C |
 \ / \|
  C===C

#109:

   C---C
  /=   |
 / =   C
C--C  /
 \ | /
  \|/
   C

#116:

C-C-C
 \|\|
  C-C
   \|
    C

#PRUNE
CONSTRAINT:SUBSTRUCTURE
SUBSTRUCTURE NAME:A
RANGE OF OCCURRENCES:AT LEAST 1
CONSTRAINT:
........
8 STRUCTURES SURVIVED PRUNING
#GENERATE
SUPERATOM:
'COLLAPSED' FORMULA IS C 6 H 6
CONSTRAINT:SUBSTRUCTURE
SUBSTRUCTURE NAME:A
RANGE OF OCCURRENCES:?
PLEASE GIVE ME A RANGE IN ONE OF THE FOLLOWING FORMS:
NONE     AT LEAST X     AT MOST X     EXACTLY X     RANGE X TO Y
WHERE X AND Y ARE POSITIVE INTEGERS (LESS THAN 100) WHICH YOU SUPPLY
THE WORDS 'AT' AND 'TO' ARE OPTIONAL
RANGE OF OCCURRENCES:AT LEAST 2
CONSTRAINT:
.......
7 STRUCTURES WERE GENERATED
#DRAW
TYPE OF DRAWING:ATNAMED
ITEMS TO BE DRAWN:(1 8)
I'LL USE 7 INSTEAD OF 8

#1:

  C-C
 /|/|
C--|/-C
|/|/
C-C

#2:

C---C
|\  |\
| C--|-C
|/  |/
C---C

#3:

  C---C
 / \  |\
C---C--|-C
     \|/
      C

#4:

  C---C
 / \ /|
C   C |
 \ / \|
  C---C

#5:

  C
 /|\
C-C--\-C
 \|  \|
  C---C

#6:

  C---C
 / \ /|\
C   \/ | C
 \ / \|/
  C---C

#7:

C-C--C
|\/|  |
C-C--C

#SUB
SUB IS NOT AN EXPECTED KEYWORD HERE
#DEF
DEFINITION TYPE:SUB
NAME:B
(NEW SUBSTRUCTURE)
>?
CHAIN  RING   BRANCH LINK   JOIN   BORD
ATNAME HRANGE FREEV  TAG    LNODE  ARTYPE
UNJOIN ERASE  SHOW   DRAW   GET    DONE   HALT
>RING
RING SIZE:6
>HRANGE
ATOM:1 1
MAXIMUM NUMBER OF H'S:1
>HRANGE
ATOM:1 1 1 2 1 1 3 1 1 4 1 1 5 1 1 6 1 1
>DONE
B DEFINED
#GEN
SUPERATOM:
'COLLAPSED' FORMULA IS C 6 H 6
CONSTRAINT:SUB
SUBSTRUCTURE NAME:B
RANGE OF OCCURRENCES:EXACTLY
NUMBER:1
CONSTRAINT:

0 STRUCTURES WERE GENERATED
#SHOW
WHAT TO SHOW:SUB B
SUB IS NOT AN EXPECTED KEYWORD HERE
ERASING ...SUB B
WHAT TO SHOW:B
B IS NOT AN EXPECTED KEYWORD HERE
WHAT TO SHOW:?
CTABLE STATUS HISTORY AROMATICS LIBRARY
WHAT TO SHOW:STATUS
YOU CURRENTLY HAVE NO STRUCTURES

CURRENT DEFINITIONS:
ATOMS(VALENCES IN PARENTHESES): H(1) C(4) N(3) O(2)
SUBSTRUCTURES: CO OH PRIMARYOH SECONDARYOH EPOXIDES CYCLOPROPANONES
               PEROXIDE ESTER PENTENYL TRIOXYPROPYL METHOXY
               CYCLOBUTANONE GAMMALACTONE DELTA A B

AROMATIC TEMPLATES:NONE

MOLECULAR FORMULA IS C 6 H 6
#AROM
THERE ARE NO STRUCTURES TO AROMATIZE
#DEF
DEFINITION TYPE:SUB
NAME:B
B IS ALREADY DEFINED AS A SUBSTRUCTURE AND CAN'T BE USED HERE
NAME:C
C IS ALREADY DEFINED AS AN ATOM AND CAN'T BE USED HERE
NAME:D
(NEW SUBSTRUCTURE)
>DRAW B
B IS NOT AN EXPECTED KEYWORD HERE
ERASING ...B
TYPE OF DRAWING:ATNAMED
SUBSTRUCTURE D:
THERE IS NO STRUCTURE TO DRAW
>DRAW ATNAMED B
SUBSTRUCTURE D:
THERE IS NO STRUCTURE TO DRAW
ERASING ...B
>
>DONE
D DEFINED
#GEN B
RANGE OF OCCURRENCES:AT LEAST 2
THERE ARE TOO FEW C'S AND H'S IN THE UNUSED PORTION OF THE
MOLECULAR FORMULA TO ACCOUNT FOR THAT MANY B'S
SUPERATOM:B
RANGE OF OCCURRENCES:AT LEAST 1
SUPERATOM:
'COLLAPSED' FORMULA IS B 1
CONSTRAINT:
.
1 STRUCTURE WAS GENERATED
#DRAW ATNAMED
ITEMS TO BE DRAWN:1

#1:

B-3i

#IMBED
SUPERATOM:B
NUMBER TO BE IMBEDDED:1
SUPERATOM:B
THERE AREN'T ANY B'S LEFT
SUPERATOM:
THE 'EXPANDED' FORMULA IS C 6 H 6
CONSTRAINT:
#..
2 STRUCTURES WERE OBTAINED
#DRAW ATNAMED
ITEMS TO BE DRAWN:(1 2)

#1:

C---C
|\  |\
| C--|-C
|/  |/
C---C

#2:

  C-C
 /|/|
C--|/-C
|/|/
C-C

#CON
CON IS NOT AN EXPECTED KEYWORD HERE
#?
GENERATE IMBED PRUNE DRAW DEFINE FIX SHOW FORGET
SEARCH SAVE RESTORE EXIT SURVEY STEREO AROMATIZE
#GEN
SUPERATOM:B 1
I WAS EXPECTING A WORD
ERASING ...1
RANGE OF OCCURRENCES:AT LEAST 1
SUPERATOM:
'COLLAPSED' FORMULA IS B 1
CONSTRAINT:RING 2
RANGE OF OCCURRENCES:EXACTLY 3
CONSTRAINT:
.
1 STRUCTURE WAS GENERATED
#IMBED
SUPERATOM:B
NUMBER TO BE IMBEDDED:1
SUPERATOM:
THE 'EXPANDED' FORMULA IS C 6 H 6
CONSTRAINT:
#..
2 STRUCTURES WERE OBTAINED
#DRAW ATNAMED
ITEMS TO BE DRAWN:(1 2)

#1:

C---C
|\  |\
| C--|-C
|/  |/
C---C

#2:

  C-C
 /|/|
C--|/-C
|/|/
C-C

#DONE
DONE IS NOT AN EXPECTED KEYWORD HERE
#?
GENERATE IMBED PRUNE DRAW DEFINE FIX SHOW FORGET
SEARCH SAVE RESTORE EXIT SURVEY STEREO AROMATIZE
#^
^ IS NOT AN EXPECTED KEYWORD HERE
#FORGET
ITEMS TO BE FORGOTTEN:? ?
ERASING ... ?
PLEASE TYPE ONE OR MORE ENTRIES IN ANY OF THE FOLLOWING FORMS:
    THE NAME OF A DEFINED ATOM OR SUBSTRUCTURE
OR: AN INTEGER N, INDICATING THE NTH STRUCTURE IN YOUR CURRENT LIST
OR: A PAIR OF INTEGERS IN PARENTHESES, E.G. (1 10); (M N) INDICATES A
    RANGE OF THE MTH THROUGH THE NTH STRUCTURES IN YOUR CURRENT LIST
OR: A # FOLLOWED BY AN INTEGER (E.G. #3) INDICATING THE STRUCTURE WHICH
    IS 'ATTACHED' TO THE INDEX N (THIS INDEX IS PRINTED IN DRAWINGS)
OR: A PAIR (#M #N) INDICATING A THE RANGE OF STRUCTURES ASSOCIATED WITH
    INDICES M THROUGH N
ITEMS TO BE FORGOTTEN:1
FORGETTING #1 
SHALL I REALLY FORGET?:Y
#EXIT
DO YOU WANT TO SAVE YOUR SESSION ON FILE?:N
DO YOU WANT TO SAVE THE RECORDING OF YOUR SESSION ON YOUR OWN FILE?:N
PLEASE TYPE YOUR NAME:H
#RE DIAPRO.STR
DIAPRO.STR RESTORED
#DR N
ITEMS TO BE DRAWN:BIHEX19

SUBSTRUCTURE BIHEX19:(CONFIGURATIONS NOT INDICATED)
NON-C ATOMS: 11->O

     10
      |
      3
     /|\
  8 211 4-12
  | |   |
9-7-1---5
     \ /
      6

#SH CT BIHEX19

SUBSTRUCTURE BIHEX19:

ATOM# TYPE NEIGHBORS    CONFIG
  1     C    7  5  6  2 '0'    
  2     C    3  1
  3     C   11 10  4  2 '0'    
  4     C   12  5  3    '0'    
  5     C    1  6  4    '1'    
  6     C    1  5
  7     C    9  1  8    '0'    
  8     C    7
  9     C    7
 10     C    3
 11     O    3
 12     C    4


#EM
#NMRA
Items for NMR analysis: BIHEX19
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HCODE
DATA OUTPUT FILE: BIHEX19
INCORRECT FORMAT FOR FILE NAME - TYPE ? FOR HELP
DATA OUTPUT FILE: BIHEX.ERR
BIHEX19

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.79
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.88

>CH- 4 Assigned Shift?
Shift value : 2.08

>CH- 5 Assigned Shift?
Shift value : 1
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 5

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? #Y
Y IS NOT AN EXPECTED KEYWORD HERE
#H
H IS NOT AN EXPECTED KEYWORD HERE
#RE DIAPRO.STR
DIAPRO.STR RESTORED
#EM NMRA
Items for NMR analysis: BIHEX19
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI 
PROGRAM NAME : HCODE
DATA OUTPUT FILE: BIHEX.ERR
BIHEX19

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.79
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.88

>CH- 4 Assigned Shift?
Shift value : 2.08

>CH- 5 Assigned Shift?
Shift value : 1
CAN NOT GENERATE STEREOCHEMICAL CODE FOR ATOM 5

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? #RE DIAPRO.STR
DIAPRO.STR RESTORED
#EM NMRA
Items for NMR analysis: BIHEX19
Is configurational stereochemistry to be utilised? Y
I WOULD HAVE STARTED NMRP[1,000000000222]
WHAT DO YOU WANT TO DO?
USER( ? FOR DEFINED PPN'S) :EGLI
PROGRAM NAME : HCODE
DATA OUTPUT FILE: BIHEX.ERR
BIHEX19

-CH2- 2 

      H*          H           H*
      |           |           |
   3>>C<<1     3>>C<<1     3>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? O
Assigned Shift?
Shift value : 1.79
2nd *H SHIFT ASSIGNED?
2nd shift value : 1.88

>CH- 4 Assigned Shift?
Shift value : 2.08

>CH- 5 Assigned Shift?
Shift value : 1

-CH2- 6 

      H*          H           H*
      |           |           |
   5>>C<<1     5>>C<<1     5>>C<<1
      |           |           |
      H           H*          H*

     ONE        ZERO    BOTH OR NONE

WHICH *H(s) TO PROCESS? Z
Assigned Shift?
Shift value : 1
2nd *H SHIFT ASSIGNED?
2nd shift value : 0.18

>CH- 7 Assigned Shift?
Shift value : 1.34

-CH3 8 Assigned Shift?
Shift value : 0.91

-CH3 9 Assigned Shift?
Shift value : 0.83

-CH3 10 Assigned Shift?
Shift value : 0.94

-OH 11 Assigned Shift?N

-CH3 12 Assigned Shift?
Shift value : 1.17

--------


1  structures processed.
#EX N N
