19
gdb 1	3.1580357	1.2436329	1.1060216	1.1312	77.92	-0.21236	0.02396	0.23632	1176.6995	0.155411	-422.593067	-422.583794	-422.58285	-422.62703	34.695	
C	-1.8396130083	 0.5292955664	 3.1820679223	-0.414977
C	-2.146536134	-0.1644674918	 1.8425113894	 0.232941
C	-3.586600184	 0.1326587167	 1.3866819689	-0.415379
O	-1.9452668697	-1.5736417154	 1.9580687171	-0.461014
C	-1.1644615826	 0.2689585055	 0.7910045705	 0.388553
C	-0.2471162449	-0.3975622829	 0.0428984233	-0.278918
C	 0.3852095134	 0.5870284364	-0.7883677644	-0.178412
C	-0.1971400753	 1.7724752692	-0.4801599455	-0.025883
O	-1.1464285779	 1.5977410694	 0.4827597736	-0.201531
H	-2.5655496903	 0.2227697011	 3.9444233135	 0.100196
H	-0.8376996067	 0.2552388729	 3.5215923743	 0.128535
H	-1.8910976269	 1.6166367216	 3.0809448095	 0.130435
H	-4.3011711473	-0.171260251	 2.1607772826	 0.100233
H	-3.7248895561	 1.2003322827	 1.1965844054	 0.130552
H	-3.807483374	-0.4187666041	 0.469412708	 0.128541
H	-2.5619847116	-1.8978764082	 2.6220936647	 0.278056
H	-0.0515172885	-1.45582614	 0.0837382916	 0.120535
H	 1.1666915942	 0.4258947957	-1.5144623143	 0.1088
H	-0.0672231395	 2.7838141258	-0.8278174205	 0.128737
47.3286	140.8247	190.1321	220.2055	235.6849	277.8749	328.4914	342.2134	347.5775	466.2143	484.9254	606.1277	613.3396	707.4789	739.7643	814.5836	843.6529	854.6878	901.6639	917.3351	949.3957	977.2086	1015.417	1026.3218	1101.7493	1110.0983	1182.7266	1186.6388	1207.4909	1226.0645	1252.2865	1378.4107	1388.1377	1403.8252	1417.72	1477.2469	1482.1625	1494.4248	1505.9651	1547.5281	1640.5312	3027.9295	3033.6719	3102.4299	3108.3737	3129.5967	3132.469	3253.5914	3280.3591	3287.4383	3821.0339
CC(C)(O)C1=CC=CO1	CC(C)(O)c1ccco1	
InChI=1S/C7H10O2/c1-7(2,8)6-4-3-5-9-6/h3-5,8H,1-2H3	InChI=1S/C7H10O2/c1-7(2,8)6-4-3-5-9-6/h3-5,8H,1-2H3
