54687098
  -OEChem-04272400103D

 19 18  0     0  0  0  0  0  0999 V2000
    1.4296    0.4530    0.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461    1.1430    0.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687   -1.5124    0.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572   -0.2772   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912    0.6950   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385    0.6265    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786    0.2705   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171   -0.2992    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005   -1.0993   -0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8321   -0.8212    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941   -0.9904   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212    1.2597   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8553    1.4260    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    0.1694   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434    1.6403    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608   -1.7933    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220   -1.4929   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3162   -1.0869   -1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9529    0.6639   -0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  2  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  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  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  END
> <PUBCHEM_COMPOUND_CID>
54687098

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
15 0.15
19 0.45
2 -0.53
3 -0.57
4 0.28
6 -0.14
7 -0.06
8 0.71
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 donor
1 3 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>
5

> <PUBCHEM_CONFORMER_ID>
0342757A00000001

> <PUBCHEM_MMFF94_ENERGY>
13.5884

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18202566176797176964
12897270 3 17989487411513209956
12932741 1 16844993689419121075
12932764 1 17632853152917490266
14325111 11 18409449189346615706
14390081 3 18409165497913800136
15775835 57 18407761417359749252
20211469 26 8286201617435238073
20653085 51 18336838549412837488
21293036 1 18409729603355621524
23235685 24 18259983764583625361
23552423 10 18265329512793117371
3248919 1 16988848250278932338
528716 315 18202005459857335287

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
5.61
1.2
0.67
3.05
0.22
0.02
-1.33
0.97
-0.56
-0.02
-0.02
0.05
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
313.898

> <PUBCHEM_SHAPE_VOLUME>
105.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$