21057
 OpenBabel05082101303D

 22 21  0  0  1  0  0  0  0  0999 V2000
   -1.1206    1.6719    0.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070    0.1734   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122   -0.3541    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294   -0.5463    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    0.2776   -0.2126 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9160   -0.0561   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165   -0.3055    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3765   -0.8610   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    1.2508   -0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    0.0299   -1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468   -0.1666    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -1.4424    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370   -1.6264    0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -0.3852    1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310    0.1862   -1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561    1.0162   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -0.5825    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9066   -0.2347   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574   -0.2624    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121    1.7687    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711   -1.2618    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2893   -0.9262   -1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  6  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21057

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
25
5
29
28
34
7
26
16
24
33
31
11
8
27
1
2
4
30
19
17
23
32
9
6
18
15
22
13
14
12
10
20
21

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
19 0.15
20 0.4
21 0.15
22 0.15
5 0.42
7 -0.29
8 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 6 hydrophobe
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000524100000005

>  <PUBCHEM_MMFF94_ENERGY>
2.6533

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14273452587209713086
12932764 1 17274809230383970934
14325111 11 18336547123260594050
18342897 69 18411975849692443962
20211469 26 18040994029627222142
20645464 45 8214142975388366649
21293036 1 17167861988828267158
23552423 10 17971189227308641322
29004967 10 16272211881320650042
3248919 1 17095816433979198442
5460574 1 10519983760056901538

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
6.27
1.04
0.7
2.63
0.36
0
-1.53
-0.75
-0.49
0.02
-0.01
-0.05
-0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
281.426

>  <PUBCHEM_SHAPE_VOLUME>
104.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
