7342
 OpenBabel05082101303D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.8930    0.3303   -0.6126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666    1.7262    0.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979   -0.5066   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806   -1.7349    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121   -0.1519    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527    0.6612   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324    0.3489    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844   -0.6732   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   -0.7075   -1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985   -2.5595    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060   -1.5200    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606   -2.0927   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031   -0.9780   -0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0827    0.7311   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447    0.0695    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737    1.3509    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    0.1290    1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096   -0.6641    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564   -1.6799   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832   -0.4676   -1.0026 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  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  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 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7342

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.06
6 0.66
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
3 3 4 5 hydrophobe

>  <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>
00001CAE0000000B

>  <PUBCHEM_MMFF94_ENERGY>
14.516

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 15792002372786594754
16714656 1 18408039606591480875
21040471 1 18409452505082493287
22082395 3 18407760356513246691
23552423 10 18042405901272949646
29004967 10 18269274740933326504
369184 2 15554440790982920254

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.73
1.46
0.7
1.59
0.09
0.01
0.74
-0.1
-0.33
-0.22
0.01
0.01
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
277.824

>  <PUBCHEM_SHAPE_VOLUME>
98.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
