31286
 OpenBabel05082101303D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.0621    1.9293   -0.1563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319    0.0335   -0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1291   -1.3575   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    0.2186   -0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482   -1.5549   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475    0.1004    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517   -0.5246    0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9522    0.3094    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1892    0.8459    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134    0.8031    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2241    0.2327   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   -2.1277   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650   -1.5131    0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697   -0.5182   -1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9595    1.2078   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547   -1.5114   -1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606   -2.5597    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824   -0.8917    0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226    0.8305    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647   -0.5903    1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4194   -0.7676    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4186   -0.4317   -0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1893    1.3064    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3982    0.2128    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31286

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
7 0.2
9 0.36

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
00007A360000004A

>  <PUBCHEM_MMFF94_ENERGY>
11.8237

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.309

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 17989211455706670409
10857977 72 17167582683073733215
12932741 1 17677320615806611255
12932764 1 17967247572844323367
15775835 57 17703785946396718825
23235685 24 18341325673761905840
23380061 451 17531524257213994522
3248919 1 17917419922134616799
528862 383 18408318908298928608

>  <PUBCHEM_SHAPE_MULTIPOLES>
180.23
5.29
1.54
0.88
4.73
0.18
0.02
1.07
-1.43
-1.43
0.1
0.17
-0.01
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
323.248

>  <PUBCHEM_SHAPE_VOLUME>
114.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
