10057489
  -OEChem-05042417153D

 20 19  0     1  0  0  0  0  0999 V2000
    0.5745    0.4736   -1.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1946    1.3981    0.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547    0.5622    0.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643   -0.5602    0.3927 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4715    0.3094    0.0630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0620    0.0856   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586   -1.9814   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788   -0.2873    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309   -0.6286    1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514    1.3140    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9386   -0.4958    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    0.1581   -1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750   -2.5458    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056   -1.9764   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -2.5356    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820   -1.2645    0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689   -0.3759    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598    1.0201   -1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069    1.3227    1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713    0.1636    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10057489

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
11
16
6
14
19
7
8
10
13
2
22
15
20
17
5
12
3
4
21
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
18 0.4
19 0.4
2 -0.68
20 0.4
3 -0.68
5 0.28
6 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0099771100000001

> <PUBCHEM_MMFF94_ENERGY>
13.6165

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.532

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 9290764106956839267
14390081 3 18272926150472378728
16714656 1 18187641397107917446
18185500 45 17970626522147009734
21040471 1 18411426085293792035
23552449 1 18127968826557079601
24536 1 16880191380016908522
29004967 10 15647051547357534688
5084963 1 17821727256199931937

> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
3.12
1.44
0.86
1.2
0.61
0.21
-1.06
-0.43
-0.74
0
0.11
-0.08
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
264.914

> <PUBCHEM_SHAPE_VOLUME>
95.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$