54715901
  -OEChem-05032422303D

 18 17  0     0  0  0  0  0  0999 V2000
    1.4739   -0.4446   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    1.5470    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104    0.9960   -0.0001 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7137    0.2710    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562   -0.7222    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527    0.3275   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181   -0.5882   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979   -0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1765   -1.2289    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7711    0.9014    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714    0.9019   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8016   -1.3725    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019   -1.3720   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8214   -0.2081    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937   -1.6522   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8130   -1.1512    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8134   -1.1514   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7580   -2.2427    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
54715901

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
15
9
13
3
5
11
2
14
4
10
6
12
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
15 0.15
2 -0.57
3 -0.85
4 0.28
6 0.71
7 -0.14
8 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0342E5FD00000001

> <PUBCHEM_MMFF94_ENERGY>
15.1619

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341883113087585808
11062470 55 17989487411602815816
12032990 46 18411986866420766566
12932764 1 17274816991104908254
14325111 11 18410573993994638786
23402539 116 17917140620923106205
23552423 10 18259705622475097636
29004967 10 18342178877309720290
3248919 1 17095527317954961818
5460574 1 9223236242884412131

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
5.99
1.21
0.58
2.53
0.2
0
-1.91
0
-0.4
0
0.01
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
315.09

> <PUBCHEM_SHAPE_VOLUME>
104.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$