147023
 OpenBabel05082101313D

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.8765   -1.2810   -0.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072   -0.1550    1.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991    0.7028   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0008    0.6065    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919    1.0243   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784    0.2503    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575   -0.0453    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549   -1.1026   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7678    1.4918   -1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921   -0.2283   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236   -0.2001    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049    1.5487    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898    1.9898   -0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    1.1273   -1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967    1.0227   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9473    0.2228    1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091    0.2534    0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044   -1.4098   -0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -1.0702   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520   -1.8761    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475   -1.8100   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059   -0.5091    1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  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  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 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>
147023

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
33
41
20
31
10
6
32
42
22
37
36
2
35
21
30
38
19
27
5
39
11
40
4
18
28
34
23
9
26
16
25
12
15
17
3
24
13
14
7
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.68
2 -0.68
21 0.4
22 0.4
7 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 8 hydrophobe
4 3 4 5 6 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>
00023E4F00000021

>  <PUBCHEM_MMFF94_ENERGY>
4.9671

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.537

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16558753468247918733
12897270 3 14779559975481438878
14390081 3 9007056846874459439
21040471 1 11959718387291049796
23552333 60 18261111923680338377
23552423 10 18335145293063814407
23552449 11 18114454660431462745
24536 1 18341323409950306380
29004967 10 18409730655517341288

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.74
1.18
1.04
1.65
0.11
0.18
1.1
-0.04
-0.11
-0.26
-0.23
0.04
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
271.424

>  <PUBCHEM_SHAPE_VOLUME>
98.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
