70037060
  -OEChem-12282221033D

 22 22  0     0  0  0  0  0  0999 V2000
    2.3424    0.1167   -0.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004    0.7606    0.3364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543    0.6419    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137    1.8742    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2118   -0.5247   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326    2.8890   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5529   -1.6415   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6637   -0.6097   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406   -1.5586   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103   -0.3457    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -1.6022    0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343    1.6613    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1726    2.3402    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150    2.4751   -1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844    3.7850   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    3.1939   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0814   -2.5810   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5568   -2.4160   -0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883   -0.2288    0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347   -2.3891    0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -2.0525    1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731   -1.0740    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70037060

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.16
11 0.06
17 0.15
18 0.15
19 0.15
2 -0.62
3 0.17
4 0.14
5 0.09
7 -0.15
8 0.42
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 6 hydrophobe
6 2 3 5 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
9

> <PUBCHEM_CONFORMER_ID>
042CAE4400000002

> <PUBCHEM_MMFF94_ENERGY>
29.2764

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8043400093878741563
12524768 44 18273501164862268790
14128692 85 18058175105470055687
16945 1 18265050421644172515
18185500 45 18410015437666297174
193761 8 18051973920261807027
20653091 64 18196371643970861859
21040471 1 17404023621873261866
23419403 2 15400964412569216831
23552423 10 18050282862719722775
241688 4 18411130316618363457
2748010 2 18341328920440592567
5084963 1 17698446520537867898
528862 383 18122619728315755859
54338 74 18339073800622455859

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
3.06
2.62
0.81
0.12
1.8
-0.01
-1.5
-0.02
-0.61
0.1
-0.23
0.03
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.813

> <PUBCHEM_SHAPE_VOLUME>
125.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$