6857362
  -OEChem-04252407593D

 23 22  0     1  0  0  0  0  0999 V2000
    0.9036   -1.4716    0.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694    1.6878   -0.9380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897    0.8698    1.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -1.0533   -0.9168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8811   -0.2457    0.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -0.3714   -0.2978 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1958    0.5898   -0.0386 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3543    0.2977   -0.1499 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4988   -0.6881   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556   -0.0943   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888    0.4794    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -0.7769   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291    0.9686    0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    1.1077   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4335   -1.1690   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116   -1.4616    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606   -0.1681   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   -1.9774    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326    0.4291    1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    1.5190    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199    2.3402   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366    1.6684    1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7428   -1.1466    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6857362

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
20
40
50
29
43
53
49
7
22
47
15
19
10
4
51
55
54
32
23
3
46
48
44
1
42
34
18
30
28
9
12
36
39
5
37
38
14
17
27
41
11
24
13
31
45
35
33
2
25
26
8
16
52
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.45
11 0.34
18 0.4
2 -0.68
21 0.4
22 0.4
23 0.4
3 -0.68
4 -0.57
5 -0.68
6 0.28
7 0.34
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0068A29200000006

> <PUBCHEM_MMFF94_ENERGY>
12.4075

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.688

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18187372042407616301
10857977 72 18186519912438128129
11062470 55 7853567994025015386
12932764 1 18339069424214337438
14325111 11 17989486350645705834
15775835 57 18343022194433727890
16945 1 18113606906927764390
20201158 50 17168150030994564123
20281407 28 15791735230358376721
20711983 171 16486975128198232829
21293036 1 17095533902451115094
23235685 24 17894634755393423650
29004967 10 17894916217485212929
3248919 1 16630238160523961516
5084963 1 18410855443486434324

> <PUBCHEM_SHAPE_MULTIPOLES>
197.03
5.41
1.22
0.91
1
0.07
-0.03
-0.61
-0.81
-0.18
0.1
-0.05
0.11
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
371.964

> <PUBCHEM_SHAPE_VOLUME>
121.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$