7989
 OpenBabel05082101303D

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.9218   -1.0453   -0.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710    1.2089   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0110    1.0371   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -0.1091   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6855    0.1313    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871   -0.2186    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093   -1.0044    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468    1.8763   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765    1.6637    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239    0.6536   -1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022    2.0166   -0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736    0.4317    1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905   -1.1791    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0235   -0.1557    1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009    0.5847    0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845   -1.6130    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564   -1.3464   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  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>
7989

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
12 0.15
16 0.15
17 0.15
2 0.06
3 0.14
4 0.45
5 -0.29
6 0.06
7 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
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>
3

>  <PUBCHEM_CONFORMER_ID>
00001F3500000004

>  <PUBCHEM_MMFF94_ENERGY>
3.9913

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340475738230451792
14390081 3 9367344821105923787
20651381 22 18341045341146288776
20711978 78 17202209499445461919
21040471 1 17757273673857669837
23552449 11 18263926707997009505
24536 1 18271810064407506101
29004967 10 18273216378386528200

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
3.17
1.26
0.86
0.06
0.18
0.01
-1.03
-0.74
0.26
0.14
-0.19
-0.11
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
249.243

>  <PUBCHEM_SHAPE_VOLUME>
88.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
