Mal-Exa-PSAR0
                    3D
 Structure written by MMmdl.
 79 83  0  0  1  0            999 V2000
   -0.4600   -0.6505    1.1268 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
    2.0000    0.7071    1.2247 C   0  0  0  0  0  0
    2.2784    2.0595    1.3532 C   0  0  0  0  0  0
    2.7000    2.1968    2.6510 N   0  0  0  0  0  0
    3.1165    3.4400    3.2933 C   0  0  0  0  0  0
    3.5030    3.1628    4.7159 C   0  0  0  0  0  0
    2.3591    2.6049    5.4312 N   0  0  0  0  0  0
    2.4262    1.7513    6.4533 C   0  0  0  0  0  0
    3.4888    1.3376    6.9077 O   0  0  0  0  0  0
    1.0641    1.3766    6.9575 C   0  0  0  0  0  0
    1.1040   -0.0136    7.5196 C   0  0  0  0  0  0
    0.2963   -1.0060    6.9770 C   0  0  0  0  0  0
    0.3333   -2.2940    7.4978 C   0  0  0  0  0  0
    1.1780   -2.5896    8.5612 C   0  0  0  0  0  0
    1.2168   -3.9427    9.1083 N   0  0  0  0  0  0
    0.9184   -4.2305   10.3729 C   0  0  0  0  0  0
    0.5767   -3.4297   11.2425 O   0  0  0  0  0  0
    1.0807   -5.6433   10.4883 C   0  0  0  0  0  0
    1.4641   -6.1151    9.2943 C   0  0  0  0  0  0
    1.5542   -5.0128    8.3928 C   0  0  0  0  0  0
    1.8733   -5.0253    7.2045 O   0  0  0  0  0  0
    1.9857   -1.5972    9.1037 C   0  0  0  0  0  0
    1.9487   -0.3092    8.5829 C   0  0  0  0  0  0
    2.6847    1.0161    3.2826 N   0  0  0  0  0  0
    2.2389    0.0833    2.3650 N   0  0  0  0  0  0
   -0.5000    1.4142   -0.0000 C   0  0  0  0  0  0
   -1.2990    1.8688    1.0424 C   0  0  0  0  0  0
   -1.7623    3.1791    1.0424 C   0  0  0  0  0  0
   -1.4266    4.0349   -0.0000 C   0  0  0  0  0  0
   -1.8866    5.3360   -0.0000 O   0  0  0  0  0  0
   -2.6705    5.6774    1.0831 C   0  0  2  0  0  0
   -3.8227    4.8296    1.1119 O   0  0  0  0  0  0
   -4.6940    5.0628    2.2226 C   0  0  2  0  0  0
   -5.8320    4.0873    2.1661 C   0  0  0  0  0  0
   -6.4625    3.6226    3.1091 O   0  0  0  0  0  0
   -6.0870    3.7691    0.8715 O   0  0  0  0  0  0
   -5.2290    6.5070    2.1748 C   0  0  1  0  0  0
   -6.0280    6.7522    3.2729 O   0  0  0  0  0  0
   -4.0816    7.5289    2.1081 C   0  0  2  0  0  0
   -4.5752    8.8037    1.9190 O   0  0  0  0  0  0
   -3.1070    7.1514    0.9798 C   0  0  1  0  0  0
   -2.0002    7.9755    1.0047 O   0  0  0  0  0  0
   -0.6275    3.5803   -1.0424 C   0  0  0  0  0  0
   -0.2748    4.4793   -2.1374 N   0  3  0  0  0  0
    0.3451    5.4937   -1.8418 O   0  0  0  0  0  0
   -0.6277    4.1456   -3.2620 O   0  5  0  0  0  0
   -0.1642    2.2700   -1.0424 C   0  0  0  0  0  0
   -1.4553   -0.6987    1.2102 H   0  0  0  0  0  0
   -0.3633   -0.5138   -0.8900 H   0  0  0  0  0  0
    1.8633    0.5138   -0.8900 H   0  0  0  0  0  0
    1.8633   -1.0277    0.0000 H   0  0  0  0  0  0
    2.2199    2.9014    0.6760 H   0  0  0  0  0  0
    2.2924    4.1532    3.2731 H   0  0  0  0  0  0
    3.9706    3.8565    2.7593 H   0  0  0  0  0  0
    3.8139    4.0910    5.1954 H   0  0  0  0  0  0
    4.3271    2.4496    4.7361 H   0  0  0  0  0  0
    1.5086    2.9700    5.0268 H   0  0  0  0  0  0
    0.3490    1.4158    6.1357 H   0  0  0  0  0  0
    0.7604    2.0751    7.7371 H   0  0  0  0  0  0
   -0.3613   -0.7758    6.1491 H   0  0  0  0  0  0
   -0.2955   -3.0666    7.0754 H   0  0  0  0  0  0
    0.9152   -6.2054   11.3960 H   0  0  0  0  0  0
    1.6753   -7.1408    9.0287 H   0  0  0  0  0  0
    2.6433   -1.8273    9.9316 H   0  0  0  0  0  0
    2.5776    0.4635    9.0053 H   0  0  0  0  0  0
   -1.5604    1.2025    1.8539 H   0  0  0  0  0  0
   -2.3844    3.5330    1.8539 H   0  0  0  0  0  0
   -2.0578    5.5134    1.9723 H   0  0  0  0  0  0
   -4.1695    4.8720    3.1615 H   0  0  0  0  0  0
   -6.8037    3.1558    0.8496 H   0  0  0  0  0  0
   -5.8716    6.6191    1.2999 H   0  0  0  0  0  0
   -5.5647    6.6835    4.1565 H   0  0  0  0  0  0
   -3.5497    7.5462    3.0619 H   0  0  0  0  0  0
   -4.3611    9.4525    2.6492 H   0  0  0  0  0  0
   -3.5852    7.3136    0.0124 H   0  0  0  0  0  0
   -1.4587    7.9306    1.8442 H   0  0  0  0  0  0
    0.4578    1.9161   -1.8539 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 50  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 51  1  0  0  0
  3  4  1  0  0  0
  3 52  1  0  0  0
  3 53  1  0  0  0
  4  5  2  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 54  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  7 55  1  0  0  0
  7 56  1  0  0  0
  8  9  1  0  0  0
  8 57  1  0  0  0
  8 58  1  0  0  0
  9 10  1  0  0  0
  9 59  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 60  1  0  0  0
 12 61  1  0  0  0
 13 14  2  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 62  1  0  0  0
 15 16  2  0  0  0
 15 63  1  0  0  0
 16 17  1  0  0  0
 16 24  1  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 20 21  2  0  0  0
 20 64  1  0  0  0
 21 22  1  0  0  0
 21 65  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 66  1  0  0  0
 25 67  1  0  0  0
 26 27  2  0  0  0
 28 29  2  0  0  0
 28 49  1  0  0  0
 29 30  1  0  0  0
 29 68  1  0  0  0
 30 31  2  0  0  0
 30 69  1  0  0  0
 31 32  1  0  0  0
 31 45  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 43  1  0  0  0
 33 70  1  0  0  0
 34 35  1  0  0  0
 35 36  1  0  0  0
 35 39  1  0  0  0
 35 71  1  0  0  0
 36 37  2  0  0  0
 36 38  1  0  0  0
 38 72  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 73  1  0  0  0
 40 74  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 75  1  0  0  0
 42 76  1  0  0  0
 43 44  1  0  0  0
 43 77  1  0  0  0
 44 78  1  0  0  0
 45 46  1  0  0  0
 45 49  2  0  0  0
 46 47  2  0  0  0
 46 48  1  0  0  0
 49 79  1  0  0  0
M  CHG  2  46   1  48  -1
M  END
> <s_m_entry_id>
99

> <s_m_entry_name>
entry

> <r_f3d_energy>
0

> <i_f3d_flags>
0

$$$$
