8094
 OpenBabel05082101303D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -1.5296    1.7757    0.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7889    0.2694   -0.8830 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -1.1553   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095   -0.3731    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785   -1.6364    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6822    0.1633   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070   -0.4831    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107    0.9181    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9890    0.5215    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9788   -2.0259   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235   -0.5332   -1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394    0.4902    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936   -1.0163    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3140   -2.3388    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812   -2.1876   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    0.8281   -1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812   -0.6717   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691    0.0197    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495   -0.8823    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5245    1.2758   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410    0.2716    1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2565    1.7842    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100    2.4341   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 23  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8094

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
69
18
28
5
67
4
68
40
60
21
65
23
19
11
7
64
15
36
66
54
44
52
24
35
8
32
38
49
57
3
56
13
12
27
46
43
14
22
37
9
34
48
31
16
50
33
51
42
26
58
20
30
55
45
25
53
61
63
29
2
17
59
62
39
41
6
10
47

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
2 -0.57
23 0.5
7 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
3 1 2 9 anion
5 3 4 5 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
00001F9E00000012

>  <PUBCHEM_MMFF94_ENERGY>
1.6954

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18338800005152830280
12897270 3 17917421004376431631
12932764 1 18270695271876980106
14128692 85 10735868487351693058
14390081 3 18411984645922362712
15775835 57 18131352981576685852
18342897 96 18269553845294155957
20653085 51 17986967249221103947
20711983 138 12468912040551726872
21028194 46 18411704257604110990
21293036 1 17632292410540205866
23235685 24 18409166593251734393
23552449 1 18266745876990278746
528716 315 12319745786426072712

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
4.98
1.52
0.88
3.81
0.03
0.01
2.15
-0.26
-0.5
0.08
-0.2
-0.06
0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
312.598

>  <PUBCHEM_SHAPE_VOLUME>
111.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
