101977
 OpenBabel05082101313D

 31 30  0  0  1  0  0  0  0  0999 V2000
   -2.8857    1.5392   -0.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690   -0.8854   -0.0300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1323   -1.7971   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648    0.5705    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -1.3351   -1.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -1.4613    1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475    1.5193    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230    0.0440   -0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747    0.4592    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    1.8601    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -0.5134    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9397   -0.9130   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791   -2.7956   -0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495   -1.9369    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4777    1.0148   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410    0.6322    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -2.0514   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134   -1.3313   -2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7758   -1.3609    2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262   -0.9613    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -2.5253    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7995    2.5371    0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131    1.2263    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    0.7714   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035    1.8898   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3246    2.5340   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670    1.8828    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    2.2512    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723   -0.3803    2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451   -1.5599    0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342   -0.3334    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  6  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101977

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
34
80
50
52
30
47
21
92
67
35
66
22
91
58
60
71
31
48
90
24
18
88
83
49
45
64
46
68
75
76
40
74
57
63
4
51
10
28
16
32
55
82
87
86
56
15
70
41
77
1
8
23
81
72
6
42
39
59
79
29
61
17
78
27
89
69
65
33
62
3
73
13
53
84
54
14
25
44
43
37
9
12
85
38
19
7
5
36
11
26
20

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
11 0.14
24 0.15
25 0.4
5 0.14
7 0.28
8 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 6 hydrophobe
3 9 10 11 hydrophobe
5 2 3 4 5 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
00018E5900000050

>  <PUBCHEM_MMFF94_ENERGY>
25.2263

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.377

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18341891870420822836
10857977 72 18122648277159064539
12897270 3 10663521730229355242
13839132 238 18341060665557861524
14251711 518 17980472687723952640
15775835 57 18186805755423101976
16945 1 18196380216593559718
17834069 15 18114738218693983442
18380122 1 18198362820926968171
19973954 147 18342749498101092928
21922407 69 16734413665993407126
21947302 44 18198906903072935221
22959321 45 17838633492806585226
230 275 18129943360467298384
23211744 41 18271536380506946678
23419403 2 10574706591442765138
2748010 2 18341909479733573438
5084963 1 17703799158016872926
54338 74 17409070839827834358
81228 2 18116459057824206627

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.33
2.11
1.15
0.24
0.3
-0.01
1.8
0.85
-0.64
-0.09
0.14
-0.29
0.55

>  <PUBCHEM_SHAPE_SELFOVERLAP>
404.735

>  <PUBCHEM_SHAPE_VOLUME>
140.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
