7803
 OpenBabel05082101303D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -0.0949    0.8770   -0.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.1571    0.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995   -0.6033   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408    0.8050   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2337   -0.7513    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100   -0.6112   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0135    0.5724   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580   -1.4457    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0099   -0.8574   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886   -1.3290    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175    1.5341   -0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138    1.0853    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696   -1.2505   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002   -0.2346   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9777   -0.0650    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124   -1.7720    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1345   -0.5424    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794   -1.8081    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260   -2.3108   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436   -0.8590    0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  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
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  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>
7803

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
4 0.28
6 0.06
7 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 5 hydrophobe
1 8 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>
00001E7B00000016

>  <PUBCHEM_MMFF94_ENERGY>
9.9626

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 12540704733828364343
12932764 1 18059297668609425957
14128692 85 18188219680411278718
14390081 3 10807943652206330291
20653091 64 18342746208319811216
20711978 78 18060133245395147511
20711985 344 17314497159071483509
230 275 10231765452526077263
23552333 60 18130516321894521944
23552423 10 17967537856635148503
23552449 11 18201438099041104963
29004967 10 18262517112541556457

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
4.26
1.38
0.86
2.14
0.09
0.03
2.12
0.65
-0.45
0.16
-0.18
-0.08
0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
274.157

>  <PUBCHEM_SHAPE_VOLUME>
99.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
