mol="IES" Charge="0"
lab="C01"	NH="3" 
lab="C05"	NH="1" 
lab="C07"	NH="3" 
lab="O11"	NH="0" 
lab="C12"	NH="0" 
lab="O13"	NH="0" 
lab="N14"	NH="1" 
lab="C16"	NH="1" 
lab="C18"	NH="2" 
lab="C21"	NH="1" 
lab="C23"	NH="3" 
lab="N27"	NH="0" 
lab="C28"	NH="0" 
lab="C29"	NH="3" 
lab="O33"	NH="0" 
lab="C34"	NH="0" 
lab="C35"	NH="1" 
lab="C37"	NH="1" 
lab="C39"	NH="0" 
lab="C40"	NH="1" 
lab="C42"	NH="0" 
lab="C43"	NH="0" 
lab="C44"	NH="1" 
lab="C46"	NH="1" 
lab="C48"	NH="0" 
lab="N49"	NH="1" 
lab="C51"	NH="0" 
lab="O52"	NH="0" 
lab="C53"	NH="2" 
lab="C56"	NH="2" 
lab="C59"	NH="2" 
lab="C62"	NH="2" 
lab="C65"	NH="2" 
lab="C68"	NH="2" 
lab="C71"	NH="0" 
lab="O72"	NH="0" 
lab="N73"	NH="1" 
lab="O75"	NH="1" 
lab="C77"	NH="1" 
lab="C79"	NH="1" 
