65425
 OpenBabel05082101303D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.8299    0.5711    0.6022 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267    0.8863    0.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346   -1.3597    0.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267   -0.0787   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -0.5894    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366   -0.3058   -0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293   -0.4389    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441    0.1246    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140    1.1904   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251    0.9894   -0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1391   -0.5861   -1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548   -0.0648    1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192   -1.6535    0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   -1.3767   -0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873    0.0406   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6699   -0.9608    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976    0.5709    0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    0.5025   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135    2.2739   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869    0.8696    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933    0.7118   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
65425

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.46
2 -0.43
3 -0.57
5 0.06
6 0.23
7 0.66
8 0.23
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 8 hydrophobe
4 1 4 5 6 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>
0000FF9100000010

>  <PUBCHEM_MMFF94_ENERGY>
11.1931

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18273214179537352320
124424 183 18272647931376017528
12932741 1 17988659474920394638
12932764 1 18131081445233575574
14325111 11 18411700997855834522
14390081 3 18343585109842820513
20645464 45 18343306959139128983
21293036 1 14836115559442891932
23402539 116 18340476825289720485
23500284 214 18270972241237838353
3248919 1 17531254984213179478
528716 315 12031785881112472445

>  <PUBCHEM_SHAPE_MULTIPOLES>
177.33
7.15
1.11
0.84
3.8
0.02
-0.08
1.72
0.74
-0.94
0.07
0.3
-0.03
0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
307.399

>  <PUBCHEM_SHAPE_VOLUME>
119.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
