DMTub
                    3D
 Structure written by MMmdl.
105107  0  0  1  0            999 V2000
    0.2019    4.2526    3.9580 N   0  0  0  0  0  0
   -0.3169    5.2684    3.0370 C   0  0  2  0  0  0
   -1.2486    6.2490    3.7784 C   0  0  0  0  0  0
   -2.3917    5.5186    4.5073 C   0  0  0  0  0  0
   -1.8254    4.3765    5.3711 C   0  0  0  0  0  0
   -0.8723    3.4652    4.5707 C   0  0  0  0  0  0
   -1.0472    4.6048    1.9073 C   0  0  0  0  0  0
   -0.2364    4.3337    0.8841 N   0  0  0  0  0  0
   -0.6337    3.6917   -0.3655 C   0  0  1  0  0  0
   -2.2442    4.3331    1.8996 O   0  0  0  0  0  0
   -0.3503    4.6142   -1.5138 C   0  0  1  0  0  0
   -0.7585    3.9545   -2.7976 C   0  0  0  0  0  0
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   -0.8421    6.8085   -2.4849 C   0  0  0  0  0  0
    0.1415    2.4199   -0.5427 C   0  0  0  0  0  0
   -0.4867    1.3765   -0.0000 N   0  0  0  0  0  0
    1.2240    2.3233   -1.1134 O   0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0
   -0.5000   -0.7071   -1.2247 C   0  0  0  0  0  0
   -0.0000   -0.0000   -2.4495 C   0  0  0  0  0  0
   -2.0000   -0.7071   -1.2247 C   0  0  0  0  0  0
    2.0000   -1.4142    0.0000 C   0  0  2  0  0  0
    1.5000   -2.1213    1.2247 C   0  0  0  0  0  0
    3.3800   -1.4142    0.0000 O   0  0  0  0  0  0
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    5.3103   -0.7597   -1.1337 C   0  0  0  0  0  0
    3.0514   -0.2894   -1.9483 O   0  0  0  0  0  0
    1.9060   -1.5472    2.8084 S   0  0  0  0  0  0
    0.9749   -2.8639    3.4580 C   0  0  0  0  0  0
    0.4457   -3.6123    2.4107 C   0  0  0  0  0  0
    0.7428   -3.1922    1.1943 N   0  0  0  0  0  0
   -0.4147   -4.8291    2.5814 C   0  0  0  0  0  0
   -0.4298   -5.5838    1.4823 N   0  0  0  0  0  0
   -1.0392   -5.1187    3.5977 O   0  0  0  0  0  0
   -1.1685   -6.8328    1.3216 C   0  0  2  0  0  0
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    0.8596   -7.9250    0.4886 C   0  0  2  0  0  0
    1.4496   -8.7128   -0.6433 C   0  0  0  0  0  0
    0.9486   -8.7250    1.7543 C   0  0  0  0  0  0
    1.6895   -8.0439    2.6650 O   0  0  0  0  0  0
    0.4500   -9.8221    1.9789 O   0  0  0  0  0  0
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   -3.3655   -7.8116    0.8576 C   0  0  0  0  0  0
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   -4.1741   -9.5892   -0.5500 C   0  0  0  0  0  0
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    0.8230    3.6239    3.4438 H   0  0  0  0  0  0
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    0.7518    4.5394    0.8484 H   0  0  0  0  0  0
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    0.7157    4.8397   -1.5441 H   0  0  0  0  0  0
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   -0.1952    3.0304   -2.9264 H   0  0  0  0  0  0
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   -2.1916    5.6605   -1.3062 H   0  0  0  0  0  0
   -1.4055    7.7327   -2.3561 H   0  0  0  0  0  0
    0.2238    7.0340   -2.5152 H   0  0  0  0  0  0
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    1.8633    0.5138    0.8900 H   0  0  0  0  0  0
    1.8633    0.5138   -0.8900 H   0  0  0  0  0  0
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    1.0900   -0.0000   -2.4495 H   0  0  0  0  0  0
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   -2.3633    0.3206   -1.2247 H   0  0  0  0  0  0
   -2.3633   -1.2209   -2.1147 H   0  0  0  0  0  0
   -2.3633   -1.2209   -0.3348 H   0  0  0  0  0  0
    1.6367   -1.9280   -0.8900 H   0  0  0  0  0  0
    5.6886   -1.2708   -0.2484 H   0  0  0  0  0  0
    5.6662   -1.2709   -2.0282 H   0  0  0  0  0  0
    5.6662    0.2706   -1.1382 H   0  0  0  0  0  0
    0.8679   -3.0152    4.5234 H   0  0  0  0  0  0
    0.0678   -5.3836    0.6265 H   0  0  0  0  0  0
   -1.1038   -7.4141    2.2414 H   0  0  0  0  0  0
   -0.6432   -7.0393   -0.7301 H   0  0  0  0  0  0
   -1.1300   -8.5531    0.0697 H   0  0  0  0  0  0
    1.4110   -6.9925    0.6086 H   0  0  0  0  0  0
    2.4946   -8.9340   -0.4261 H   0  0  0  0  0  0
    0.8981   -9.6453   -0.7633 H   0  0  0  0  0  0
    1.3849   -8.1315   -1.5631 H   0  0  0  0  0  0
    1.7379   -8.5569    3.4554 H   0  0  0  0  0  0
   -2.6713   -5.9470    0.1030 H   0  0  0  0  0  0
   -3.0353   -5.9559    1.8453 H   0  0  0  0  0  0
   -3.0055   -7.9326   -1.2547 H   0  0  0  0  0  0
   -4.2562  -10.0473   -1.5268 H   0  0  0  0  0  0
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   -1.6473    1.0805    1.7164 H   0  0  0  0  0  0
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M  END
> <s_m_entry_id>
17

> <s_m_entry_name>
entry

> <r_f3d_energy>
0

> <i_f3d_flags>
0

$$$$
