6428928
 OpenBabel05082101313D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.2206    1.4675    0.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203   -1.5611    0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694   -0.9998   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369   -1.2031    0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708   -0.5935    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -0.6504   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0008    0.7355    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2324   -1.1257   -1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9770    1.5469   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776    1.5366    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    0.8469   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449   -1.5650    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629   -2.5789    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501   -1.1329    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480   -1.0469   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258   -1.0570    0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424   -1.0817   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159   -1.6456   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -1.7187   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322   -0.1379   -2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646    2.2973   -0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558    2.0610   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7625    0.9293   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108    1.7450   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643    2.5073    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363    1.0958    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1112    1.3795   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6428928

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.14
11 0.45
14 0.15
15 0.15
2 0.28
27 0.06
3 -0.28
4 -0.29
5 -0.29
6 0.2
7 -0.28
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 8 hydrophobe
3 7 9 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
006219000000003A

>  <PUBCHEM_MMFF94_ENERGY>
19.3228

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18338233769407282116
12423570 1 12295858415229219139
12897270 3 17988363671943275309
13839132 238 18334022665684772046
15775835 57 17823708468499479061
16945 1 18043260230202630223
18342897 96 18409727382725719324
19973954 147 18340499880273244898
20653085 51 18130238046663353634
21028194 46 18410299103176360796
21947302 44 18270119007065700014
22802520 49 18055939635185560766
23211744 41 18339936968753476834
23419403 2 15191038114752597031
2748010 2 18338530689117829822
305870 269 17968089785845147194
449060 23 11959716166945711277
5084963 1 18115605776096412678
59915604 170 18272082756392361361
8050 44 18412541046040575944

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.37
1.95
1.14
1.1
0.26
-0.29
2.47
-0.24
-0.2
0.24
-0.08
-0.28
0.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
415.464

>  <PUBCHEM_SHAPE_VOLUME>
136.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
