8821
 OpenBabel05082101303D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.5448    0.0993    0.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788    1.5384   -0.7145 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    0.1868    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204   -1.0588   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590    0.6155    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886   -0.1437    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936   -1.2375   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9794    1.0927   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    0.2470    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386   -1.0516   -0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -1.9586    0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185   -1.1329   -1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198    0.2159    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951   -1.7977   -0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589   -1.5942   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8821

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
11
17
19
7
35
8
12
2
23
14
18
3
22
29
26
34
24
15
30
5
16
25
13
4
6
9
10
33
31
28
27
21
20
32

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
13 0.15
14 0.15
15 0.15
2 -0.57
3 0.28
5 0.71
6 -0.14
7 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
000022750000000B

>  <PUBCHEM_MMFF94_ENERGY>
15.5561

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9727643812207862865
14390081 3 11530487748121364358
16714656 1 18262806146628916653
20653085 51 12973879260950947590
21040471 1 17612013898430074760
23552423 10 18261397719473308974
24536 1 17773581746490370600
29004967 10 18336267958554237243
5943 1 12349358237006599153

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.97
1.33
0.82
0.49
0.03
0.01
1.3
0.11
-0.16
0.34
0.04
-0.08
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
241.609

>  <PUBCHEM_SHAPE_VOLUME>
84.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
