185698
  -OEChem-06042102393D

 24 24  0     1  0  0  0  0  0999 V2000
   -0.8050    1.0754    0.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357   -2.4061   -0.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601   -1.4416   -0.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104    0.7174    1.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788    1.9996   -1.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4086    0.2694    0.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497   -1.1927    0.0815 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3667   -0.6081   -0.4324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0963   -0.2023   -0.1610 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5975    0.7930    0.1365 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3828    1.6886   -0.1017 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4005   -0.6925    0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460   -1.4299    1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569   -0.5756   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702   -0.0683   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969    1.2328   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136    2.6278    0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996   -0.7950    1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222   -1.6471    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293   -2.8742   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -1.6127    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563    0.2603    1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811    2.8534   -1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271   -0.0585    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
185698

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.28
11 0.56
12 0.28
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
6 1 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0002D56200000001

> <PUBCHEM_MMFF94_ENERGY>
28.4674

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.958

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410578370624348747
12423570 1 12581533371670396388
15219459 52 18264214771337507703
16945 1 18270108157899344976
17990270 104 18188500201741602395
18185500 45 18051409870569800718
20511035 2 18270126840991498687
20653091 64 17536300789017204506
20711978 78 17632004244083621508
21040471 1 18126572455421930059
23235685 24 18339922743879522440
23552423 10 18120098535247582919
241688 4 18192157001110942672
2748010 2 18338513049634313325
5084963 1 18341905107683745259
53812653 11 18131352977413808574

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
3.2
2.07
0.97
2.25
0.29
0.04
0.24
0.67
-0.51
-0.59
-0.34
-0.33
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
422.753

> <PUBCHEM_SHAPE_VOLUME>
122.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
