10895
 OpenBabel05082101303D

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.4065   -0.2866   -0.5698 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8906    1.7619    0.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822    0.1142    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330   -0.7527    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998    0.0541   -1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9750   -0.3171    1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535    0.1366   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373    0.6623   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022   -1.3728    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319    1.1605    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992   -0.7432    1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385   -1.7956    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2972    0.6713   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6565   -0.9715   -1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6506    0.4266   -2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625    0.3161    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266   -0.2348    2.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773   -1.3552    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435    0.4414   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778    0.6012    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903   -1.8891   -0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406   -1.7014    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492   -1.7004    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  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
  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  8  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
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10895

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
16
7
20
2
19
11
4
13
8
12
10
3
9
14
17
5
6
15

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
4 0.28
7 0.06
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 9 hydrophobe
3 3 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
00002A8F00000010

>  <PUBCHEM_MMFF94_ENERGY>
16.3517

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17023467576755171761
12932741 1 17749099024111640917
12932764 1 18410856594010162111
14390081 3 12103561957345453131
15310529 11 17312827095208183422
20651381 32 18261103046024999238
20715346 28 17822286924529378797
29004967 10 18408323289545242266
3248919 1 17676480653220795148
5084963 1 17676775344017590795

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
4.76
1.22
0.99
0.19
0.15
0.15
-1
-0.23
-0.75
-0.18
0.83
0.02
0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
316.447

>  <PUBCHEM_SHAPE_VOLUME>
111.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
