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ZINC02640583
3D
Structure written by MMmdl.
25 27 0 0 1 0 999 V2000
-2.2098 -2.2275 0.8918 C 0 0 0 0 0 0
-0.8859 -1.7466 0.8719 C 0 0 0 0 0 0
-0.6136 -0.4132 0.4923 C 0 0 0 0 0 0
-1.6872 0.4359 0.1476 C 0 0 0 0 0 0
-3.0113 -0.0446 0.1671 C 0 0 0 0 0 0
-3.2740 -1.3762 0.5381 C 0 0 0 0 0 0
-4.5354 1.1816 -0.3345 Br 0 0 0 0 0 0
0.6433 0.0760 0.4826 N 0 0 0 0 0 0
1.8484 -0.3757 0.0834 C 0 0 0 0 0 0
2.9821 0.4702 0.0940 C 0 0 0 0 0 0
3.1880 1.8524 0.4846 C 0 0 0 0 0 0
4.4983 2.2313 0.3065 C 0 0 0 0 0 0
5.5297 0.9776 -0.3233 S 0 0 0 0 0 0
4.1818 -0.1477 -0.3717 C 0 0 0 0 0 0
4.3083 -1.4307 -0.8050 N 0 0 0 0 0 0
3.1532 -2.0873 -0.7521 C 0 0 0 0 0 0
1.9654 -1.6460 -0.3447 N 0 0 0 0 0 0
-2.4059 -3.2501 1.1786 H 0 0 0 0 0 0
-0.0794 -2.4107 1.1491 H 0 0 0 0 0 0
-1.5117 1.4604 -0.1439 H 0 0 0 0 0 0
-4.2910 -1.7402 0.5512 H 0 0 0 0 0 0
0.6842 1.0697 0.6359 H 0 0 0 0 0 0
2.4078 2.4921 0.8695 H 0 0 0 0 0 0
4.9360 3.1984 0.5146 H 0 0 0 0 0 0
3.1823 -3.1149 -1.0836 H 0 0 0 0 0 0
1 6 2 0 0 0
1 2 1 0 0 0
1 18 1 0 0 0
2 3 2 0 0 0
2 19 1 0 0 0
3 4 1 0 0 0
3 8 1 0 0 0
4 5 2 0 0 0
4 20 1 0 0 0
5 6 1 0 0 0
5 7 1 0 0 0
6 21 1 0 0 0
8 9 1 0 0 0
8 22 1 0 0 0
9 17 2 0 0 0
9 10 1 0 0 0
10 14 2 0 0 0
10 11 1 0 0 0
11 12 2 0 0 0
11 23 1 0 0 0
12 13 1 0 0 0
12 24 1 0 0 0
13 14 1 0 0 0
14 15 1 0 0 0
15 16 2 0 0 0
16 17 1 0 0 0
16 25 1 0 0 0
M END
> <id>
ZINC02640583
> <Cluster>
1
> <MODEL.SOURCE>
CORINA 3.44 0027 09.01.2008
> <MODEL.CCRATIO>
1
> <r_mmffld_Potential_Energy-OPLS_2005>
-34.8187
> <r_mmffld_RMS_Derivative-OPLS_2005>
8.87759e-05
> <b_mmffld_Minimization_Converged-OPLS_2005>
1
$$$$
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