54457409
  -OEChem-04232409363D

 21 20  0     0  0  0  0  0  0999 V2000
    1.9039    2.0959   -0.0940 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -1.9544   -0.6826 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2408   -0.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115    0.0072    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362    0.0058    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122    0.2729   -0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819    0.7636   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728   -1.4876    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8425    0.0557    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    0.4098    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899    0.6773    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887   -1.0282    0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553    1.2998   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427   -0.3787   -1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558    0.4721   -1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009    0.6132    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819   -1.7063    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4484   -2.0505    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9364   -0.9761    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9481    0.7248    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6694    0.2550   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 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>
54457409

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
76
17
70
23
71
63
42
53
36
24
69
67
21
75
11
38
55
7
68
65
54
59
78
10
73
41
77
15
35
46
74
44
49
39
64
56
16
34
32
45
72
9
25
14
4
12
27
61
47
57
2
29
20
22
31
5
18
33
13
3
58
30
62
19
50
60
8
66
40
6
43
26
37
28
51
48

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.34
2 -0.34
3 -0.56
4 0.28
5 0.28
7 0.34
8 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 9 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>
033EF44100000001

> <PUBCHEM_MMFF94_ENERGY>
7.2407

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17822582633375900619
12932764 1 17604147017888412059
14390081 3 18334855056433194433
170605 34 18261391191096496049
19973954 147 18264202526602355829
20645477 70 18338509751922733159
20653091 64 18267022765025988930
20711978 78 18338784633296099292
20871998 22 18053380994418853102
21040471 1 18120935272507936952
23552333 60 18272932691559637203
23552423 10 18340485548162654395
23552449 11 18189044322347459915
3248919 1 18341601599893986779

> <PUBCHEM_SHAPE_MULTIPOLES>
164.8
4.8
1.61
0.76
5.23
0.07
0
-0.66
-0.05
-1.73
-0.14
0
0.14
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
297.579

> <PUBCHEM_SHAPE_VOLUME>
106.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$