222656
  -OEChem-06042102403D

 15 14  0     1  0  0  0  0  0999 V2000
    0.3369   -1.6123    0.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806    1.3793   -0.5787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551    0.9762    0.5515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099   -0.4634    0.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695   -0.8782   -0.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5012   -0.3036   -0.3669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5500    0.6076    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    0.1678   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559    0.1265   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3941   -0.3696   -1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182    0.6347    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516    1.6259   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764   -1.5542    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912    1.6758   -0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790    0.6863    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
222656

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
13 0.4
14 0.5
15 0.5
2 -0.65
3 -0.65
4 -0.57
5 -0.57
6 0.34
7 0.06
8 0.66
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 2 4 8 anion
3 3 5 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
000365C000000001

> <PUBCHEM_MMFF94_ENERGY>
4.8922

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.725

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17632001048543511795
12932764 1 16950279606969221042
14325111 11 18411419531205268876
14390081 3 17632573825471913609
21040471 1 18340770441753887126
23552423 10 18412266094939748999
29004967 10 15936407840537864444
3248919 1 18272930522669691799
5084963 1 18411691093423782160

> <PUBCHEM_SHAPE_MULTIPOLES>
155.87
4.02
1.23
0.72
0.5
0.13
-0.01
-0.7
0.29
-0.08
-0.04
-0.03
-0.02
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
299.345

> <PUBCHEM_SHAPE_VOLUME>
94.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
