522459
 OpenBabel05082101313D

 22 21  0  0  0  0  0  0  0  0999 V2000
   -1.6194   -0.1273    1.1155 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986   -0.9804   -0.1473 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120    1.0770   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386    0.8168    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961   -0.2165   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288    0.1713   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948   -1.2121    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8948    0.4711   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312    1.5475    0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090    1.7848   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    1.7807    1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    0.2006    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407   -0.6713   -1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353    0.0378   -1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509   -0.8017   -0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585    0.8211   -0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -0.7515    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753   -1.6357    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967   -2.0466   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3695    1.0019    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6771    0.1451   -1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223    1.1449   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
522459

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
80
37
73
81
43
79
34
97
98
74
77
68
71
1
89
88
105
48
7
41
69
38
55
15
42
90
106
24
83
85
54
93
84
9
82
60
46
107
57
59
29
91
28
12
72
75
21
19
78
92
76
10
14
108
61
66
26
20
103
70
50
58
13
104
63
6
94
18
30
49
62
65
27
95
8
51
5
56
67
25
35
53
64
96
36
40
52
4
101
99
87
3
39
22
23
32
17
16
47
86
44
11
33
45
102
31
100

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.23
2 -0.23
6 0.23
8 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 7 hydrophobe
1 8 hydrophobe
3 1 2 6 hydrophobe
3 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
0007F8DB00000025

>  <PUBCHEM_MMFF94_ENERGY>
-2.3679

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.402

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 11602823492720474590
10857977 72 13326861036782937995
12932741 1 17677060164552409161
12932764 1 18340777051745453075
14390081 3 13407075950257459895
177051 138 15985109599877811967
20211469 26 16845575279351330295
20645477 70 18342178864346067630
20651381 32 18408888442474059923
20653085 51 17967534597229867377
20742870 56 18334853887917013010
22959321 28 10953456319371380415
3248919 1 17418105329267395883
93112 12 18334858346319724831
9882013 296 11671769486231969703

>  <PUBCHEM_SHAPE_MULTIPOLES>
172.34
6.68
1.2
1.05
2.91
0.13
0.11
1.16
-1.82
-0.45
0.01
0.26
-0.04
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
276.524

>  <PUBCHEM_SHAPE_VOLUME>
121.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
