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ZINC03814457
RDKit 3D
17 18 0 0 0 0 0 0 0 0999 V2000
5.4230 -0.4412 0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2434 0.3667 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5978 0.9630 -1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9575 -0.4703 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9988 -1.6999 0.0580 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6357 0.2975 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5374 -0.6063 0.0692 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7229 -0.0532 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8848 -0.8592 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1098 -0.1432 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0854 -1.1212 -0.0831 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4330 -2.2959 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1041 -2.2310 -0.0241 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2721 1.2054 -0.0433 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0919 1.8123 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8677 1.2990 0.0350 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1448 3.1672 -0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 16 2 0
8 9 1 0
9 13 1 0
9 10 2 0
10 11 1 0
10 14 1 0
11 12 1 0
12 13 2 0
14 15 2 0
15 16 1 0
15 17 1 0
M END
> <Cluster> (1)
1
> <MODEL.CCRATIO> (1)
1
> <MODEL.SOURCE> (1)
CORINA 3.44 0027 09.01.2008
> <b_mmffld_Minimization_Converged-OPLS_2005> (1)
1
> <id> (1)
ZINC03814457
> <r_mmffld_Potential_Energy-OPLS_2005> (1)
-78.6454
> <r_mmffld_RMS_Derivative-OPLS_2005> (1)
0.000213629
$$$$
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