59989837
  -OEChem-04182407493D

 15 14  0     1  0  0  0  0  0999 V2000
   -0.5180    1.3556   -0.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4815    0.0202    0.3432 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7347   -0.6995   -0.2436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7765   -0.6826   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413    0.0064    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948    0.0673    1.4346 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.7731   -1.7299    0.1282 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.6482   -0.7458   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132   -0.6865   -1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906   -1.7156    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385   -0.1553    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763    1.0125   -0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885   -0.5583   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727    0.0887    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2870    1.7961    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  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
M  ISO  2   6   2   7   2
M  END
> <PUBCHEM_COMPOUND_CID>
59989837

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
15 0.4
2 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
2

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
03935F4D00000001

> <PUBCHEM_MMFF94_ENERGY>
1.081

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9151183042719405787
16714656 1 18343025527159635622
20096714 4 17904767682729954632
21015797 1 9727047855388632179
21040471 1 17905328420675108636
24536 1 17201918124711564866
29004967 10 18336553818851007547
5460574 1 8718836383259418410
5943 1 11933429992073344153

> <PUBCHEM_SHAPE_MULTIPOLES>
97.03
2.36
1.07
0.64
0.48
0.29
0.02
-0.39
0.04
-0.2
-0.08
0
-0.02
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
163.274

> <PUBCHEM_SHAPE_VOLUME>
67

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$