7343
 OpenBabel05082101303D

 18 17  0  0  0  0  0  0  0  0999 V2000
   -0.7412   -0.6982    0.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871    1.4807    0.6112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -0.4233    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8138    0.0382   -0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965   -0.0844   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153    0.3502    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9227   -1.5028    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205    0.8395   -0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600   -1.3588    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138    0.3079    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8791    0.2019   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777    0.9705   -1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057   -0.7050   -1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233   -1.7996    1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798   -2.1794   -0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9935   -1.6429   -0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395    0.5878   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    1.8652   -0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  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
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7343

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
6
3
7
4
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
17 0.15
18 0.15
2 -0.57
3 0.28
5 -0.12
6 0.71
7 0.14
8 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
00001CAF00000002

>  <PUBCHEM_MMFF94_ENERGY>
10.0184

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18335146422529450084
12932764 1 17775565355740247881
14390081 3 16588016927139628997
15310529 11 18260547852946116271
20651381 32 18335132068901675631
20653085 51 16805894982905287797
21040471 1 18192434288768800650
23552333 60 18410013208762750786
23552423 10 18263933145931556930
23552449 11 17059759113750093099
29004967 10 18337115651991385266

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.84
1.29
0.81
1.53
0.09
-0.06
0.27
-0.97
-0.68
0.12
0.21
-0.1
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
283.822

>  <PUBCHEM_SHAPE_VOLUME>
96.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
