7344
 OpenBabel05082101303D

 18 17  0  0  1  0  0  0  0  0999 V2000
    0.8417    0.7178    0.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765   -1.0564    0.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629   -0.9819   -1.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4390    0.1536    0.4751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2581    1.1541   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1102   -0.1317   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461    0.5751   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331   -0.4308    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713    0.5013    1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377    1.3083    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443    2.1181   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401    0.7949   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008    0.2936   -1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312    1.5553   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557   -0.5201    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713   -0.1320    1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615   -1.4182    0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906   -1.3418   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7344

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
18 0.4
2 -0.68
3 -0.57
4 0.34
6 0.66
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 2 donor
1 3 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00001CB000000007

>  <PUBCHEM_MMFF94_ENERGY>
3.4568

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18201156654382424992
14390081 3 16917068811039359433
15310529 11 18261958560713754548
20653085 51 12319192757578229378
21040471 1 17846502538718218244
23552423 10 17821450174858759586
29004967 10 18059864951873515080
3248919 1 16805605910263208040
5084963 1 18340209681996449121
5460574 1 8502378823481400728

>  <PUBCHEM_SHAPE_MULTIPOLES>
147.03
3.98
1.1
0.83
1.45
0.01
0.11
-0.16
-0.61
-0.45
0.04
0.02
0.13
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
269.176

>  <PUBCHEM_SHAPE_VOLUME>
94.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
