92821
 OpenBabel05082101313D

 21 20  0  0  1  0  0  0  0  0999 V2000
   -0.4469   -0.9562    0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    0.8078   -0.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622    1.2514    0.4681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762    0.3698   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5155   -0.8171   -0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971   -0.2925   -0.2415 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3895    0.1181    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597    0.1965    0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133   -0.6779    0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768    1.3354   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139    0.4203   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948   -1.7460   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019   -0.6858   -1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631   -1.1087   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858    0.1941    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477    1.0187    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230   -0.7393    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762   -1.5426    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433   -0.9181    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636    0.1474    1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346    1.5180   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  6  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92821

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
2 -0.68
21 0.4
3 -0.57
5 0.28
6 0.34
7 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 2 donor
1 3 acceptor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00016A950000003A

>  <PUBCHEM_MMFF94_ENERGY>
17.2138

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 12535627172120198227
12932741 1 15195571242332621822
12932764 1 18334573568291682428
14325111 11 17385444319189708847
14390081 3 16200426962114101491
15310529 11 17749110001879296357
20645464 45 16774069674473399890
20653085 51 14836137532859640403
21040471 1 18060701671558653399
23552333 60 18260831484170437408
23552423 10 18122618620203773965
29004967 10 17095240311028718824
3248919 1 18343861125895116079
5084963 1 18261376889050637679

>  <PUBCHEM_SHAPE_MULTIPOLES>
167.61
4.43
1.03
1.02
0.3
0.03
0.01
-0.43
0.46
0.42
-0.02
-0.47
-0.06
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
309.724

>  <PUBCHEM_SHAPE_VOLUME>
106

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
