mol="CK3" Charge="0"
lab="C7A"	NH="3" 
lab="C3A"	NH="0" 
lab="S4A"	NH="0" 
lab="N2A"	NH="0" 
lab="C1A"	NH="0" 
lab="C6A"	NH="3" 
lab="C5A"	NH="0" 
lab="C4"	NH="0" 
lab="N3"	NH="0" 
lab="C5"	NH="1" 
lab="C6"	NH="1" 
lab="N1"	NH="0" 
lab="C2"	NH="0" 
lab="N7"	NH="1" 
lab="C8"	NH="1" 
lab="N9"	NH="0" 
lab="O10"	NH="1" 
