ZINC00987608
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.1183   -0.8936    4.9218 C   0  0  0  0  0  0
   -2.4752    0.2725    5.4133 O   0  0  0  0  0  0
   -2.5527    1.4315    4.6701 C   0  0  0  0  0  0
   -3.3394    1.5576    3.4994 C   0  0  0  0  0  0
   -3.3722    2.7639    2.7667 C   0  0  0  0  0  0
   -2.6194    3.8676    3.2300 C   0  0  0  0  0  0
   -1.8422    3.7505    4.3956 C   0  0  0  0  0  0
   -1.7981    2.5366    5.1229 C   0  0  0  0  0  0
   -1.0511    2.3593    6.2694 O   0  0  0  0  0  0
   -0.2363    3.4310    6.7196 C   0  0  0  0  0  0
   -2.6236    5.6402    2.2557 Br  0  0  0  0  0  0
   -4.2166    2.8418    1.4945 C   0  0  1  0  0  0
   -3.9970    3.7615    0.9578 H   0  0  0  0  0  0
   -3.9531    1.6756    0.5779 C   0  0  0  0  0  0
   -2.7545    1.0874    0.0607 C   0  0  0  0  0  0
   -3.0141    0.0148   -0.6978 N   0  0  0  0  0  0
   -4.3610   -0.1001   -0.7136 N   0  0  0  0  0  0
   -4.8507   -0.8264   -1.2189 H   0  0  0  0  0  0
   -4.9186    0.8891    0.0438 C   0  0  0  0  0  0
   -6.2398    1.0742    0.2776 O   0  0  0  0  0  0
   -6.6176    2.0507    1.1764 C   0  0  0  0  0  0
   -5.7202    2.8776    1.7800 C   0  0  0  0  0  0
   -6.1471    3.8712    2.7146 C   0  0  0  0  0  0
   -6.5309    4.6652    3.4651 N   0  0  0  0  0  0
   -7.9868    2.0613    1.3794 N   0  0  0  0  0  0
   -1.3654    1.5010    0.2785 C   0  0  0  0  0  0
   -0.3551    0.5460    0.4916 C   0  0  0  0  0  0
    0.9546    0.9893    0.7280 C   0  0  0  0  0  0
    1.2948    2.2917    0.7624 N   0  0  0  0  0  0
    0.3290    3.2043    0.5492 C   0  0  0  0  0  0
   -1.0095    2.8620    0.3037 C   0  0  0  0  0  0
   -4.2008   -0.7658    4.8853 H   0  0  0  0  0  0
   -2.7505   -1.1658    3.9314 H   0  0  0  0  0  0
   -2.9083   -1.7276    5.5914 H   0  0  0  0  0  0
   -3.9248    0.7270    3.1370 H   0  0  0  0  0  0
   -1.2838    4.6174    4.7109 H   0  0  0  0  0  0
    0.5036    3.7127    5.9692 H   0  0  0  0  0  0
   -0.8352    4.3032    6.9848 H   0  0  0  0  0  0
    0.3042    3.1194    7.6134 H   0  0  0  0  0  0
   -8.5972    1.4242    0.8852 H   0  0  0  0  0  0
   -8.4535    2.7125    1.9994 H   0  0  0  0  0  0
   -0.5873   -0.5087    0.4740 H   0  0  0  0  0  0
    1.7509    0.2797    0.8978 H   0  0  0  0  0  0
    0.6322    4.2406    0.5767 H   0  0  0  0  0  0
   -1.7420    3.6348    0.1318 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  3  8  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 12  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 12 13  1  0  0  0
 12 22  1  0  0  0
 12 14  1  0  0  0
 14 19  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 26  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 23 24  3  0  0  0
 25 40  1  0  0  0
 25 41  1  0  0  0
 26 31  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 42  1  0  0  0
 28 29  1  0  0  0
 28 43  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 44  1  0  0  0
 31 45  1  0  0  0
M  END
> <Mol_Title>
ZINC00987608

> <s_st_Chirality_1>
12_R_5_14_22_13

> <r_mmffld_Potential_Energy-OPLS_2005>
7.63979

> <r_mmffld_RMS_Derivative-OPLS_2005>
5.07285e-05

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

> <s_st_Chirality_2>
12_R_5_14_22_13

$$$$