20
gdb 109400	3.10069	1.17001	0.89513	4.1199	77.76	-0.2511	0.0122	0.2632	1314.5974	0.172168	-440.297416	-440.288669	-440.287725	-440.331246	32.808	
O	 0.0877398273	 1.3592010323	 0.5362592156	-0.422757
C	 0.0714717649	 0.0115887788	 0.1673223874	-0.106041
C	-1.3338253033	-0.4913423715	-0.099702173	 0.358634
N	-2.2852952992	 0.337935347	-0.057138424	-0.318179
C	-3.7042228291	 0.0328482419	-0.1135606793	-0.149949
C	-4.1905021083	-0.9140557274	-1.2158187301	-0.206405
C	-3.6474638133	-2.3362770386	-1.0809995279	-0.200477
C	-2.1468721275	-2.4263052925	-1.3198285383	-0.069439
O	-1.3258744954	-1.8358254934	-0.3037341841	-0.256322
H	-0.8405926858	 1.6384086259	 0.4579282378	 0.28438
H	 0.6715414338	-0.1650322419	-0.7411412479	 0.103823
H	 0.5103031163	-0.6231955441	 0.952788448	 0.113561
H	-3.9989288515	-0.3817775373	 0.8627617796	 0.113656
H	-4.2330918942	 0.9866916394	-0.2103092997	 0.109031
H	-5.2861795648	-0.931738448	-1.1818662866	 0.101913
H	-3.9127671737	-0.5041698669	-2.1958276764	 0.103753
H	-3.8801445262	-2.7432652418	-0.0886791567	 0.108871
H	-4.1315431962	-2.9925311263	-1.814958264	 0.104312
H	-1.8230323647	-3.4697299355	-1.3460206569	 0.119513
H	-1.892503379	-1.9667578102	-2.2852811834	 0.108121
51.918	133.3055	155.4892	213.9498	233.4508	345.1239	352.6665	364.3554	437.6127	498.7588	517.458	597.3376	691.4451	763.622	828.4367	871.5707	887.7849	942.6629	1000.1328	1037.6401	1048.1752	1087.582	1116.693	1133.0989	1140.8806	1204.3438	1223.5937	1242.8443	1262.5805	1304.8385	1319.0536	1324.2755	1376.6624	1381.2181	1399.7345	1424.4662	1471.7976	1476.0576	1481.1774	1492.4868	1499.6449	1503.4069	1771.9094	2970.0915	2994.1987	2999.6276	3011.7361	3021.1171	3024.8529	3061.6079	3064.8455	3071.5961	3099.8483	3642.0869
OCC1=NCCCCO1	OCC1=NCCCCO1	
InChI=1S/C6H11NO2/c8-5-6-7-3-1-2-4-9-6/h8H,1-5H2	InChI=1S/C6H11NO2/c8-5-6-7-3-1-2-4-9-6/h8H,1-5H2
