525358
 OpenBabel05082101313D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.9280   -0.7435    0.1212 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487    0.2895    0.7047 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271   -0.7319   -0.1227 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657    0.5739    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123    0.0172   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5301    0.5948   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    1.3346   -0.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592    1.0414    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782   -0.7322    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4655   -0.4391   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527    0.8231   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8003    1.0585    0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4354    0.1735   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1312    1.3499   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
525358

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.23
3 -0.23
4 0.23
6 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
0008042E00000035

>  <PUBCHEM_MMFF94_ENERGY>
0.3069

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18040154015327738397
12897270 3 18273496775331611859
14325111 11 18335702775386730810
14390081 3 18186516614050846817
18342897 14 13190339050207180999
20211469 26 11095878259840855713
20651381 32 18202846543355755710
20719005 15 18411700993655806255
21293036 1 17918269874676862103
5460574 1 12324237286982903298

>  <PUBCHEM_SHAPE_MULTIPOLES>
135.03
6.38
0.97
0.79
0.22
0.09
-0.06
-0.89
1.56
-0.23
0
-0.1
-0.03
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
195.205

>  <PUBCHEM_SHAPE_VOLUME>
104.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
