26989
  -OEChem-10091912483D

 27 26  0     1  0  0  0  0  0999 V2000
   -0.6338    0.0957   -1.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741    0.5670    0.4810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8359   -0.3636   -0.4945 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4469    0.6162    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485   -0.4787   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149    2.0042    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339   -0.7495    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108   -1.0659    1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   -0.6254    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018    0.1826    1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167   -1.3736   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6274    1.0572   -0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199    1.2871    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783   -1.1196   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8385    0.4923   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    2.4403   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449    2.6454    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587    2.0438    0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465   -1.4210   -0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -1.2139    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230   -2.0338    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7928   -1.2180    1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200   -0.3984    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1094   -1.6114    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844    0.0080    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690   -0.1910   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0564   -0.5436   -2.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 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>
26989

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 6 hydrophobe
1 8 hydrophobe
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0000696D00000001

> <PUBCHEM_MMFF94_ENERGY>
7.7887

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 16298379171572253418
12932764 1 17346022399771393842
14128692 85 17313959643724523611
14390081 3 11527680669271337163
20201158 50 18259701198717338026
20711983 138 18335976493510080458
20711985 344 18190722159869651657
20871998 184 17917429761814942996
21040471 1 15338293379436028925
21061003 4 18411696616830865920
21293036 1 12324246087223290747
23211744 25 13046217338118063813
23211744 41 12247418807691605259
25610 137 18335709389963518256
29004967 10 18337666537381795561

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
4.52
1.43
1.12
2.84
0.76
-0.39
-2.31
0.87
-0.35
0.33
-0.57
-0.09
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
318.389

> <PUBCHEM_SHAPE_VOLUME>
118.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$