61656
 OpenBabel05082101303D

 17 16  0  0  0  0  0  0  0  0999 V2000
    1.8810   -0.5758   -0.7123 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1453    1.5598    0.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914   -0.8290    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097    0.6116   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    0.7760   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857   -1.1846   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -0.3580    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461   -0.9499    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489   -1.5926   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452    0.7928   -1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    1.7288   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359   -0.5199    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550   -1.0882   -1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5386   -2.2137    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    0.6805    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117   -0.9873    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   -0.6578    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61656

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
53
41
57
54
12
34
35
3
56
52
40
43
36
4
25
49
7
44
10
29
45
46
51
33
14
24
21
32
50
42
11
13
48
16
26
55
9
27
18
31
39
15
20
38
30
37
6
58
17
28
19
22
8
2
23
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
2 -0.57
3 0.06
4 0.45
5 0.29
7 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 6 hydrophobe
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>
3

>  <PUBCHEM_CONFORMER_ID>
0000F0D800000035

>  <PUBCHEM_MMFF94_ENERGY>
16.8876

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17560522789959692988
18185500 45 17894914027120580746
20651381 22 15625368181446057375
21040471 1 17978802207106387364
23552333 60 18041568064648472412
23552423 10 18042415783818501127
23552449 11 18055065725383952547
24536 1 18341895147723157716
29004967 10 18199754824101281719

>  <PUBCHEM_SHAPE_MULTIPOLES>
142.04
3.07
1.38
1.02
0.12
0.29
0.02
-1.22
0.23
-0.58
0.04
0.53
-0.01
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
241.113

>  <PUBCHEM_SHAPE_VOLUME>
96.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
