6991980
  -OEChem-05082422143D

 27 26  0     1  0  0  0  0  0999 V2000
   -3.3140   -0.9219   -0.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599   -0.3257   -0.3243 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3575   -0.5722    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039   -0.1051   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453    1.1602   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105   -0.9968    0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065   -0.3696    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879    2.0627    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496    0.0683   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848   -0.8307   -1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -0.0871    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601   -1.6480    0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406    0.9705   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440   -0.6084   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602    1.2379   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508    1.5594   -1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747   -0.5509    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935   -2.0594    0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8770    0.1521    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871   -1.4408    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181    1.7506    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5890    3.0900    0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726    2.0794    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0485   -0.1439    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2315   -0.4625   -1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223    1.1429   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564   -0.0159   -0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6991980

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
27 0.4
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 8 hydrophobe
1 9 hydrophobe
5 2 3 4 5 7 hydrophobe

> <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>
006AB06C00000001

> <PUBCHEM_MMFF94_ENERGY>
5.3413

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14273730767988835662
12932764 1 17274810342896636110
14325111 11 18335138653334512038
14390081 3 18341607075887735272
15310529 11 18131630045869981534
18342897 69 18410004451282541370
23380061 127 18411696569860492946
23402539 116 18411971477378852558
23552423 10 17970625190870990346
3248919 1 18266446629971465318
5084963 1 17821726139445157492

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
5.77
1.5
0.8
5.31
0.82
0.02
-0.9
-0.37
-1.41
0.22
-0.06
0.09
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
315.255

> <PUBCHEM_SHAPE_VOLUME>
118.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$