6912
 OpenBabel05082101303D

 22 21  0  0  1  0  0  0  0  0999 V2000
   -0.9003   -0.4411   -1.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514    1.2461   -0.4286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879   -1.2199    0.6358 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715    0.1441    0.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663    1.5097   -0.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903   -0.8704   -0.5172 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1787   -0.1642   -0.5490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0285   -0.5587    0.7374 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1525   -0.5778    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807    0.9324    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0570   -1.9533   -0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6545   -0.3118   -1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292   -0.9634    1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710   -1.6491    0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528   -0.3413    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646    1.0250    1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    1.5143    1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938    0.5065   -1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5663    1.5551   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125   -2.1703    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.0671   -0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338    2.4410    0.0885 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 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  6  0  0  0
  7  9  1  0  0  0  0
  7 12  1  6  0  0  0
  8 10  1  0  0  0  0
  8 13  1  1  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6912

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.28
18 0.4
19 0.4
2 -0.68
20 0.4
21 0.4
22 0.4
3 -0.68
4 -0.68
5 -0.68
6 0.28
7 0.28
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
00001B000000000B

>  <PUBCHEM_MMFF94_ENERGY>
27.4182

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.792

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16159045982856350743
12932764 1 17561079229027659978
13024252 1 13768201662360672190
137420 1 12268181267726347367
20653085 51 17345757352348316496
21040471 1 18049462352088360609
21922407 69 17606426446577924416
24536 1 17843429330625116377
29004967 10 14418433091057772494
369184 2 18335697226273108338
5084963 1 17773062845447431622

>  <PUBCHEM_SHAPE_MULTIPOLES>
176.45
3.44
1.29
1.14
2.28
0.25
-0.22
0.28
0.91
-0.66
-0.04
-0.28
-0.15
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
329.815

>  <PUBCHEM_SHAPE_VOLUME>
109.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
