8121
 OpenBabel05082101303D

 20 19  0  0  0  0  0  0  0  0999 V2000
    1.8093   -0.9214    0.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024   -0.9221   -0.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319    1.3886    0.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339    1.3878   -0.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319   -0.9112    0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332   -0.9117   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807    0.3055    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3825    0.3046   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8146    0.1404   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164    0.1394    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2443   -1.8179    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2006   -0.0712    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   -1.8178   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1992   -0.0723   -1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8734   -0.4000   -1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609   -0.3926    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698    1.1262   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -0.4010    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3620   -0.3944   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719    1.1250    0.4651 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  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8121

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
4
21
11
17
44
29
55
7
54
41
12
59
16
3
58
2
13
30
38
19
48
60
20
23
52
15
45
28
57
33
14
32
50
24
5
35
56
53
9
49
36
6
26
39
37
27
51
25
31
40
61
22
47
42
34
43
8
18
46

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.06
2 -0.43
3 -0.57
4 -0.57
5 0.28
6 0.28
7 0.66
8 0.66
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 4 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00001FB900000004

>  <PUBCHEM_MMFF94_ENERGY>
9.5633

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16660366982722905903
12932764 1 18410845568818635014
14325111 11 18409729547347018755
14390081 3 18411695499928372091
15775835 57 18410577283686496868
170605 34 18261111859319158498
177051 138 11386361539269917512
20653085 51 18342183322811835858
21028194 46 18409731759255156714

>  <PUBCHEM_SHAPE_MULTIPOLES>
182.32
6.25
1.24
0.71
0.01
0.17
0
1.24
0
0
0
0
-0.08
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
341.215

>  <PUBCHEM_SHAPE_VOLUME>
113.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
