46779070
 OpenBabel05082101323D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -1.6646    0.3421   -1.1333 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5628   -0.6150    1.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    0.1093    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583   -0.8160   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496   -1.5906   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9280    1.1658    0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342    0.7934   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816   -0.6651    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9634    1.2761   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386   -0.4980    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077   -1.5536   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090   -0.2465   -1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389   -2.1819    0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -2.2928   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152    1.7059    0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999    1.9344    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468    0.7873    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    1.4396   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.4090    0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    0.0514   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4301    1.9633   -1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437    1.8601    0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317    0.6013    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
46779070

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.37
2 -0.57
5 0.06
8 0.65
9 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 9 hydrophobe
3 3 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>
02C9CABE00000027

>  <PUBCHEM_MMFF94_ENERGY>
17.55

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16878805794167242069
11031198 65 18343304734351338157
12423570 1 15692966976629032151
12897270 3 15482663606627304476
14390081 3 18411132507304950269
15310529 11 17895194471484267642
15775835 57 18202559566594692821
20653085 51 17988636436763414773
21028194 46 18187919539248197773
21040471 1 18340475755431471726
21922407 69 15502926540785954000
23235685 24 18334287648039963053
5084963 1 18057039335834043686
63268167 104 17846499205697015376

>  <PUBCHEM_SHAPE_MULTIPOLES>
183.2
4.09
1.48
1.1
0.25
0.14
-0.07
-1.99
0.62
-0.1
-0.03
-0.34
0.01
0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
322.561

>  <PUBCHEM_SHAPE_VOLUME>
121.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
