31272
  -OEChem-10261505223D

 20 19  0     0  0  0  0  0  0999 V2000
   -0.8761    0.5065    0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3517   -1.2710   -0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164    0.4127    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7446   -0.4929    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246   -0.3921    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0321    0.3148   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164   -0.0703   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1735    0.9921   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329    1.0652    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313    1.0833   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136   -1.1525   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430   -1.1334    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.0232   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728   -1.0293    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796    0.9408   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1103    0.9646    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8988   -0.3536   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745    1.6108   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870    1.6029    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1609    0.5215   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31272

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
27
26
21
3
25
36
23
29
15
4
16
11
12
28
18
34
13
31
32
2
35
20
14
19
30
33
24
22
9
8
7
6
5
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
5 0.28
7 0.66
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 6 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>
00007A2800000001

> <PUBCHEM_MMFF94_ENERGY>
1.7688

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18413388722286986824
12932764 1 17313093155536654212
14325111 11 18410573989784119490
14390081 3 18343016679442622801
3248919 1 17275111617250373738
5460574 1 9295289443524146186

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
6.66
0.99
0.59
3
0.1
0
-0.91
0.05
-0.6
0
0.04
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
273.179

> <PUBCHEM_SHAPE_VOLUME>
99.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
