new post

data/dsgdb9nsd_107313.xyz

@@ -0,0 +1,24 @@
+19
+gdb 107313	2.67642	1.59305	1.14971	3.3443	81.12	-0.2359	-0.0506	0.1853	1106.1507	0.159794	-385.918216	-385.909962	-385.909018	-385.950934	31.892	
+C	 0.0645055554	 1.4843171326	 0.3723315122	-0.379845
+C	-0.001915467	 0.0516984051	-0.1729357038	-0.277772
+C	-1.4001624807	-0.5304376801	-0.1487075838	 0.233551
+C	-1.9909553844	-1.0379429662	 1.1601625215	-0.307513
+C	-1.7182271444	-1.9962888369	 0.0152208454	-0.158294
+C	-2.905416575	-2.2627721735	-0.8489696604	-0.065615
+C	-3.3347497536	-1.1525477782	-1.4661914556	-0.191532
+C	-2.4353480328	-0.0114763902	-1.1388331005	 0.336742
+O	-2.4853518918	 1.1093228549	-1.595794586	-0.340877
+H	 1.0876615149	 1.8699729825	 0.3263064541	 0.106173
+H	-0.5836533924	 2.142053447	-0.2101812431	 0.152698
+H	-0.2626541721	 1.5210712578	 1.4170099662	 0.108877
+H	 0.3710335675	 0.0343653078	-1.2041622283	 0.107526
+H	 0.662791197	-0.6008609283	 0.4071642198	 0.091428
+H	-1.3142481944	-1.0584396879	 2.0096409673	 0.122076
+H	-3.0252533013	-0.8199288984	 1.4038330438	 0.125348
+H	-0.9412329872	-2.7436632889	 0.1278385726	 0.101319
+H	-3.37329736	-3.2394582332	-0.9072563749	 0.118603
+H	-4.2004762777	-1.0463782959	-2.1061677066	 0.117109
+88.1998	132.6788	204.3282	214.9254	283.2151	320.8425	354.2003	451.4683	471.7609	631.475	661.0085	735.6532	750.9738	778.4916	839.8756	849.5692	876.8931	897.9162	967.6602	980.1789	992.0568	1026.4327	1049.1839	1072.0692	1075.099	1111.0662	1128.3577	1138.5104	1233.4573	1265.5356	1338.63	1352.428	1365.7919	1389.2764	1408.176	1477.5353	1487.9659	1495.4859	1514.6888	1630.2685	1799.8365	3021.0204	3038.158	3057.8354	3101.9102	3122.4464	3138.2864	3177.3129	3193.7776	3214.9261	3232.806
+CCC12CC1C=CC2=O	CC[C@]12C[C@H]1C=CC2=O	
+InChI=1S/C8H10O/c1-2-8-5-6(8)3-4-7(8)9/h3-4,6H,2,5H2,1H3	InChI=1S/C8H10O/c1-2-8-5-6(8)3-4-7(8)9/h3-4,6H,2,5H2,1H3/t6-,8+/m1/s1

data/dsgdb9nsd_127185.xyz

@@ -0,0 +1,20 @@
+15
+gdb 127185	4.29323	1.09691	0.87855	4.6456	69.91	-0.2459	-0.0286	0.2173	1230.3265	0.112935	-453.958637	-453.950549	-453.949605	-453.992895	28.59	
+C	 0.0343546019	 1.4639396412	-0.0144520966	-0.361171
+N	-0.0018739742	 0.0062875584	-0.0044099801	-0.196331
+C	-0.0457696794	-0.6642298904	 1.2086465826	 0.156131
+O	-0.0565161874	-0.1089919849	 2.28244531	-0.326354
+C	 0.0083539541	-0.6841610686	-1.2118312396	 0.513963
+N	-0.0233437319	-2.0013900353	-1.2648642138	-0.230097
+O	-0.0002281464	-2.314369194	-2.6220230127	-0.163605
+C	 0.0441188079	-1.183798074	-3.3313825838	 0.094642
+C	 0.0525841108	-0.1011404452	-2.5152711708	-0.371522
+H	 0.9466596103	 1.8281913111	-0.4975049341	 0.137346
+H	-0.8358831816	 1.8721866674	-0.5382185074	 0.137352
+H	 0.0186904	 1.7899970035	 1.0243575247	 0.178512
+H	-0.0698703346	-1.7553522141	 1.0774626862	 0.139247
+H	 0.0656421551	-1.2995764425	-4.4039746324	 0.16026
+H	 0.0848079256	 0.9381598974	-2.7901810822	 0.131627
+17.9008	128.3238	170.8512	194.7276	282.5922	328.7574	370.7691	450.9924	483.4724	596.9999	723.6258	784.0287	805.6778	869.9142	919.8679	947.7584	954.0948	1038.0719	1042.8011	1092.813	1158.3611	1173.358	1189.095	1297.5423	1354.3521	1427.8579	1437.0495	1451.86	1501.1767	1507.1187	1530.8571	1622.7001	1800.7537	3036.7612	3048.8167	3096.4867	3170.5244	3265.626	3298.5102
+CN(C=O)C1=NOC=C1	CN(C=O)c1nocc1	
+InChI=1S/C5H6N2O2/c1-7(4-8)5-2-3-9-6-5/h2-4H,1H3	InChI=1S/C5H6N2O2/c1-7(4-8)5-2-3-9-6-5/h2-4H,1H3