ADC HE-S2
                    3D
 Structure written by MMmdl.
 85 88  0  0  1  0            999 V2000
  -11.0048    1.9077    3.7532 S   0  0  0  0  0  0
  -11.7457    0.4781    2.4684 S   0  0  0  0  0  0
  -10.6021    0.9446    1.1867 C   0  0  1  0  0  0
   -9.1971    0.7648    1.6805 C   0  0  0  0  0  0
   -8.3104    1.1265    0.6868 O   0  0  0  0  0  0
   -6.9982    1.0064    1.0168 C   0  0  0  0  0  0
   -6.2263    1.3765    0.0000 N   0  0  0  0  0  0
   -6.5846    0.6117    2.1014 O   0  0  0  0  0  0
  -10.8226    0.0801   -0.0192 C   0  0  0  0  0  0
   -4.7663    1.3765    0.0000 C   0  0  0  0  0  0
   -4.0714    1.3765    1.2036 C   0  0  0  0  0  0
   -2.6816    1.3765    1.2036 C   0  0  0  0  0  0
   -1.9867    1.3765   -0.0000 C   0  0  0  0  0  0
   -2.6816    1.3765   -1.2036 C   0  0  0  0  0  0
   -4.0714    1.3765   -1.2036 C   0  0  0  0  0  0
   -0.4867    1.3765    0.0000 C   0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  0
    1.4600    0.0000    0.0000 C   0  0  0  0  0  0
   -0.4867   -0.6883    1.1921 C   0  0  0  0  0  0
   -0.4867   -0.6883   -1.1921 C   0  0  0  0  0  0
    1.9600    0.7071   -1.2247 C   0  0  0  0  0  0
    2.1916   -0.0077   -2.3940 C   0  0  0  0  0  0
    2.6549    0.6475   -3.5287 C   0  0  0  0  0  0
    2.8866    2.0175   -3.4943 C   0  0  0  0  0  0
    2.6549    2.7322   -2.3251 C   0  0  0  0  0  0
    2.1916    2.0771   -1.1903 C   0  0  0  0  0  0
    3.3866    2.7246   -4.7191 C   0  0  0  0  0  0
    2.3985    3.7768   -5.1273 C   0  0  0  0  0  0
    1.4235    3.3952   -5.9950 N   0  0  0  0  0  0
    0.5148    4.3432   -6.3769 C   0  0  0  0  0  0
    0.5518    5.6935   -5.9067 C   0  0  0  0  0  0
    1.5845    6.0431   -5.0055 C   0  0  0  0  0  0
    2.5106    5.0708   -4.6183 C   0  0  0  0  0  0
   -0.5371    4.0522   -7.2735 C   0  0  0  0  0  0
   -1.4589    4.9684   -7.6758 N   0  0  0  0  0  0
   -1.3256    6.2186   -7.1650 C   0  0  0  0  0  0
   -0.3639    6.6312   -6.2973 N   0  0  0  0  0  0
   -2.3082    7.2120   -7.5884 N   0  0  0  0  0  0
   -0.6515    2.6969   -7.8043 N   0  0  0  0  0  0
   -1.7280    2.3651   -8.7330 C   0  0  0  0  0  0
   -2.9260    1.8951   -7.9624 C   0  0  0  0  0  0
   -4.0321    1.5542   -8.9166 C   0  0  0  0  0  0
   -5.2301    1.0841   -8.1460 C   0  0  0  0  0  0
  -11.8632    1.5576    4.7152 H   0  0  0  0  0  0
  -10.7623    1.9890    0.9192 H   0  0  0  0  0  0
   -9.0368   -0.2796    1.9480 H   0  0  0  0  0  0
   -9.0368    1.3930    2.5568 H   0  0  0  0  0  0
   -6.5547    1.7026   -0.8961 H   0  0  0  0  0  0
  -10.1223    0.3658   -0.8040 H   0  0  0  0  0  0
  -10.6623   -0.9643    0.2483 H   0  0  0  0  0  0
  -11.8435    0.2107   -0.3780 H   0  0  0  0  0  0
   -4.6124    1.3765    2.1407 H   0  0  0  0  0  0
   -2.1406    1.3765    2.1407 H   0  0  0  0  0  0
   -2.1406    1.3765   -2.1407 H   0  0  0  0  0  0
   -4.6124    1.3765   -2.1407 H   0  0  0  0  0  0
   -0.1233    1.8903    0.8900 H   0  0  0  0  0  0
   -0.1233    1.8903   -0.8900 H   0  0  0  0  0  0
    1.8233   -1.0277    0.0000 H   0  0  0  0  0  0
    1.8233    0.5138    0.8900 H   0  0  0  0  0  0
   -0.1233   -1.7159    1.1921 H   0  0  0  0  0  0
   -0.1233   -0.1744    2.0821 H   0  0  0  0  0  0
   -1.5767   -0.6883    1.1921 H   0  0  0  0  0  0
   -0.1233   -1.7159   -1.1921 H   0  0  0  0  0  0
   -1.5767   -0.6883   -1.1921 H   0  0  0  0  0  0
   -0.1233   -0.1744   -2.0821 H   0  0  0  0  0  0
    2.0113   -1.0743   -2.4207 H   0  0  0  0  0  0
    2.8353    0.0910   -4.4390 H   0  0  0  0  0  0
    2.8353    3.7988   -2.2983 H   0  0  0  0  0  0
    2.0113    2.6336   -0.2800 H   0  0  0  0  0  0
    3.5077    2.0059   -5.5296 H   0  0  0  0  0  0
    4.3467    3.1925   -4.5019 H   0  0  0  0  0  0
    1.6419    7.0551   -4.6305 H   0  0  0  0  0  0
    3.3088    5.3150   -3.9303 H   0  0  0  0  0  0
   -2.2524    8.1808   -7.2287 H   0  0  0  0  0  0
   -3.0605    6.9474   -8.2482 H   0  0  0  0  0  0
    0.0306    1.9715   -7.5223 H   0  0  0  0  0  0
   -1.3962    1.5748   -9.4064 H   0  0  0  0  0  0
   -1.9930    3.2492   -9.3129 H   0  0  0  0  0  0
   -3.2578    2.6854   -7.2890 H   0  0  0  0  0  0
   -2.6611    1.0110   -7.3825 H   0  0  0  0  0  0
   -3.7003    0.7639   -9.5900 H   0  0  0  0  0  0
   -4.2970    2.4382   -9.4965 H   0  0  0  0  0  0
   -6.0338    0.8364   -8.8394 H   0  0  0  0  0  0
   -4.9651    0.2001   -7.5661 H   0  0  0  0  0  0
   -5.5619    1.8744   -7.4726 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6  8  2  0  0  0
  7 10  1  0  0  0
  7 48  1  0  0  0
  9 49  1  0  0  0
  9 50  1  0  0  0
  9 51  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 52  1  0  0  0
 12 13  2  0  0  0
 12 53  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 54  1  0  0  0
 15 55  1  0  0  0
 16 17  1  0  0  0
 16 56  1  0  0  0
 16 57  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 18 21  1  0  0  0
 18 58  1  0  0  0
 18 59  1  0  0  0
 19 60  1  0  0  0
 19 61  1  0  0  0
 19 62  1  0  0  0
 20 63  1  0  0  0
 20 64  1  0  0  0
 20 65  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 66  1  0  0  0
 23 24  2  0  0  0
 23 67  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 68  1  0  0  0
 26 69  1  0  0  0
 27 28  1  0  0  0
 27 70  1  0  0  0
 27 71  1  0  0  0
 28 33  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 31 37  1  0  0  0
 32 33  2  0  0  0
 32 72  1  0  0  0
 33 73  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 36 37  2  0  0  0
 36 38  1  0  0  0
 38 74  1  0  0  0
 38 75  1  0  0  0
 39 40  1  0  0  0
 39 76  1  0  0  0
 40 41  1  0  0  0
 40 77  1  0  0  0
 40 78  1  0  0  0
 41 42  1  0  0  0
 41 79  1  0  0  0
 41 80  1  0  0  0
 42 43  1  0  0  0
 42 81  1  0  0  0
 42 82  1  0  0  0
 43 83  1  0  0  0
 43 84  1  0  0  0
 43 85  1  0  0  0
M  CHG  1  17   1
M  END
> <s_m_entry_id>
29

> <s_m_entry_name>
entry

> <r_f3d_energy>
0

> <i_f3d_flags>
0

$$$$
