dsgdb9nsd_017001.xyz

18
gdb 17001	3.65666	2.21781	1.98484	1.3166	70.06	-0.2114	0.0823	0.2937	775.362	0.155886	-347.762067	-347.755612	-347.754668	-347.792218	26.506	
C	 0.0037120954	 1.2814046234	-0.1450295138	-0.392214
C	 1.3941264671	 0.6786365131	-0.0365415374	 0.215423
C	 1.718464707	 0.3155797612	 1.4306806133	-0.284618
C	 0.469848534	-0.6372083323	 1.4612875386	-0.288056
C	 0.1656489764	-0.1987941549	 0.0257411865	 0.387777
O	 0.0798585526	-1.055561097	-1.0685433665	-0.292863
C	 1.0211533859	-0.5794995736	-2.0476694107	-0.095912
C	 2.1146169912	 0.2508023996	-1.2957380576	-0.319315
H	-0.3752406145	 1.8933817801	 0.6692823756	 0.109091
H	-0.3029393664	 1.6141611923	-1.1302981413	 0.118283
H	 2.662400444	-0.2230864521	 1.5399026418	 0.104926
H	 1.7143186327	 1.1521083808	 2.136387398	 0.099645
H	 0.7564767367	-1.6894436444	 1.5065655863	 0.113546
H	-0.3044949627	-0.446431329	 2.2102777348	 0.097726
H	 1.4226024096	-1.4483225909	-2.5773005015	 0.111339
H	 0.5021193286	 0.0512425584	-2.7820414351	 0.102638
H	 2.4915152476	 1.059956233	-1.929469703	 0.105354
H	 2.9658324149	-0.3855495576	-1.0309987682	 0.10723
181.617	195.8488	313.3163	344.4241	428.5243	546.8873	622.4405	651.379	716.2276	764.4829	788.3464	842.8411	851.9403	904.2135	920.7926	926.4554	952.7713	977.2012	1012.195	1030.1077	1060.5511	1098.3521	1169.134	1198.6934	1215.8915	1231.4078	1239.5102	1246.2985	1266.0474	1303.6261	1326.1168	1367.6506	1390.584	1471.8155	1474.8957	1488.9634	1501.3883	1523.1826	3009.9065	3042.2838	3047.5951	3056.2052	3077.0068	3090.8949	3102.7208	3116.1145	3124.9232	3212.2133
C1C23CCC12OCC3	C1[C@@]23CC[C@@]12OCC3	
InChI=1S/C7H10O/c1-2-7-5-6(1,7)3-4-8-7/h1-5H2	InChI=1S/C7H10O/c1-2-7-5-6(1,7)3-4-8-7/h1-5H2/t6-,7+/m0/s1