69362
  -OEChem-06042102363D

 18 17  0     0  0  0  0  0  0999 V2000
   -1.1540    1.3791   -0.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520   -1.0412   -0.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725    1.1790   -0.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868   -0.0322   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517   -0.3379    0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489   -0.4453    0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447   -0.7351   -1.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    0.0334    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220    0.2134    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787   -1.4042    1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502   -0.1709    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3721   -1.5237    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138    0.0755    1.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056   -0.3781   -1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502   -0.5150   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602   -1.8209   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911    1.8151    0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959   -0.7867   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  2  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
  5  8  1  0  0  0  0
  5  9  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
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69362

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
5
9
6
4
8
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
17 0.4
18 0.5
2 -0.65
3 -0.57
4 0.28
5 0.06
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 8 anion
3 4 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
00010EF200000001

> <PUBCHEM_MMFF94_ENERGY>
12.496

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 18410863152688954086
16714656 1 17988928898408659501
18185500 45 17914601993801359406
20096714 4 18188767249691122032
21040471 1 16200165269698727251
24536 1 18115009870864119360
29004967 10 18261678193659076569
5084963 1 18201999893727542571

> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
2.91
1.13
1.03
0.48
0.17
-0.11
-0.24
0.34
0.17
-0.24
-0.41
-0.2
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
274.338

> <PUBCHEM_SHAPE_VOLUME>
93

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
