39a40
>       INTEGER         iblank
44a46
>       print*,'in smiles: ',trim(chem)
50a53
>       tsmile(1:lfo)=" "
71a75
>         print*,"radical: no smiles assessed"
77,78d80
<       IF(INDEX(chem,'#mm').NE.0)THEN
< 
79a82
>       IF(INDEX(chem,'#mm').NE.0)THEN
82,83d84
< * END USER ALERT
< 
87a89
> * USER ALERT : code currently cannot handle hand-written spp
98a101,102
>       print*,"nca = ",nca
>       print*,"mca = ",mca
105d108
< * END USE ALERT
109c112
<         smile = 'N/A'
---
>         smile = 'SMILES_not_assessed_for_C#<1'
123d125
< * END USER ALERT
137,140c139,142
<       !DO i=1,nca
<       !  PRINT*,group(i)      
<       !ENDDO
<       !PRINT*,'----------'
---
>       DO i=1,nca
>         PRINT*,i,group(i),bond(i,1:nca)
>       ENDDO
>       PRINT*,'----------'
148d149
<         !PRINT*,group(i)      
165c166
<           !PRINT*,"a)",tgrp(i)(1:INDEX(tgrp(i)," ")),ncbn,nhyd,noxy,nnit
---
>           PRINT*,"a)",tgrp(i)(1:INDEX(tgrp(i)," ")),ncbn,nhyd,noxy,nnit
179c180
<           !PRINT*,"b)",tgrp(i)(1:INDEX(tgrp(i)," ")),ncbn,nhyd,noxy,nnit
---
>           PRINT*,"b)",tgrp(i)(1:INDEX(tgrp(i)," ")),ncbn,nhyd,noxy,nnit
198c199
<           !PRINT*,"c)",tgrp(i)(1:INDEX(tgrp(i)," ")),ncbn,nhyd,noxy,nnit
---
>           PRINT*,"c)",tgrp(i)(1:INDEX(tgrp(i)," ")),ncbn,nhyd,noxy,nnit
213c214
<           !PRINT*,"d)",tgrp(i)(1:INDEX(tgrp(i)," ")),ncbn,nhyd,noxy,nnit
---
>           PRINT*,"d)",tgrp(i)(1:INDEX(tgrp(i)," ")),ncbn,nhyd,noxy,nnit
235c236
<           !PRINT*,"e)",tgrp(i)(1:INDEX(tgrp(i)," ")),ncbn,nhyd,noxy,nnit
---
>           PRINT*,"e)",tgrp(i)(1:INDEX(tgrp(i)," ")),ncbn,nhyd,noxy,nnit
250c251
<           !PRINT*,"f)",tgrp(i)(1:INDEX(tgrp(i)," ")),ncbn,nhyd,noxy,nnit
---
>           PRINT*,"f)",tgrp(i)(1:INDEX(tgrp(i)," ")),ncbn,nhyd,noxy,nnit
253c254,256
< 
---
> !2  new lines: string groups together in order presented w/o any parentheses
>         iblank=INDEX(tsmile," ") 
>         tsmile=TRIM(tsmile(1:iblank))//trim(ADJUSTL(tgrp(i)))
254a258
>       PRINT*,'----------'
268a273,276
>       DO i=1,nca
>         PRINT*,clngth(1,1:nca)
>       ENDDO
>       
300c308,310
<       tsmile = copy(ncp)
---
>       
>       IF(ncp.GT.0) tsmile = copy(ncp)
>       PRINT*,"tsmile = ",tsmile
324c334
< !      PRINT*,"C_H_O_N_",ncbn,nhyd,noxy,nnit
---
>       PRINT*,"C_H_O_N_",ncbn,nhyd,noxy,nnit
325a336
>       print*,"end smile: ",smile
327c338
<       RETURN
---
> !      RETURN
