15395
 OpenBabel05082101303D

 17 16  0  0  0  0  0  0  0  0999 V2000
    1.2660   -1.3913   -0.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    0.1653    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138   -1.0517    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968    0.9297   -0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -0.6707    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670    0.6496    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886    1.3691   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586    0.8344    1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8386   -0.1952    0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -1.6073    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2786   -1.7211   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556    1.4114   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908    0.2695   -1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6526    1.7192   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505    1.0161    1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131    2.3242    0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336    1.0346   -1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  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 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15395

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
15 0.15
16 0.15
17 0.15
3 0.06
5 0.49
6 -0.14
7 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 4 hydrophobe
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00003C230000001C

>  <PUBCHEM_MMFF94_ENERGY>
9.7354

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17762346107601419480
20096714 4 18410855481650497193
21040471 1 18341047540063984272
21922407 69 14129356073736095165
24536 1 18271802393753917907
29004967 10 18056482750879925170
5084963 1 18264485276914925464

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
2.65
1.51
0.85
0.21
0.11
-0.03
-1.01
-0.14
-0.32
-0.23
0.13
-0.04
0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
251.041

>  <PUBCHEM_SHAPE_VOLUME>
88.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
