82170
 OpenBabel05082101303D

 26 25  0  0  1  0  0  0  0  0999 V2000
   -0.0954    1.2450    1.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596    0.8761   -1.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592   -1.7598    0.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682    1.6898    0.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545   -0.0203   -0.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.8600   -0.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043   -0.0419    0.7526 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5286   -0.0161   -0.5993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6901   -0.4392    0.6428 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0097    0.3997   -0.4928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5163    0.4690   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8653   -0.5423    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936   -0.7630    1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706   -1.0096   -1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1555   -0.4710    1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    0.4964   -1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237    0.4344   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324    1.5036    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410   -0.5718    1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104   -0.2136    0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431    1.2001    2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933    0.8511   -2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2732   -2.3522    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003    1.9672    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8199   -0.9454   -0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262   -1.8124   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  1  0  0  0
  8 10  1  0  0  0  0
  8 14  1  6  0  0  0
  9 11  1  0  0  0  0
  9 15  1  1  0  0  0
 10 12  1  0  0  0  0
 10 16  1  6  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
82170

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.28
11 0.28
12 0.28
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
25 0.4
26 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
000140FA00000009

>  <PUBCHEM_MMFF94_ENERGY>
33.9437

>  <PUBCHEM_FEATURE_SELFOVERLAP>
60.957

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18130790044602962905
10353120 184 15936407827573757173
10857977 72 14836402527677434507
11062470 55 17275384300581997411
12716758 59 18334293184484532939
12932764 1 18266193883508615247
16945 1 18411709767804428688
18511873 20 18340205198198363003
20201158 50 18410293584191260906
20653085 51 17458356221009645605
23402539 116 18201147776985880117
23552423 10 18187932836403655522
29004967 10 17417824975145254777
3248919 1 17489602172322443027
369184 2 18342463663764193011
528886 8 17313101960056100451

>  <PUBCHEM_SHAPE_MULTIPOLES>
211.74
4.77
1.47
1.03
1.42
0.3
0.03
1.01
-0.38
-0.67
0.03
0.05
-0.28
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
400.889

>  <PUBCHEM_SHAPE_VOLUME>
129.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
