8129
 OpenBabel05082101303D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.2328    0.2720   -0.8836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263    0.6919    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567    0.1795   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414    1.0727   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473   -0.1629    0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427   -0.1076   -0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8157   -0.7130    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421   -1.2326    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020   -0.0401    1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    1.5891    1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682   -0.7184   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396    0.9416   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6597    1.8552   -0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7066    1.5073    0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9640    0.7421    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -0.9027    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503   -0.4823   -1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341    0.2421   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6600   -0.9587    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5296   -1.6143   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675   -0.8643    0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175   -1.9867   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   -1.7393    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5124    1.0556   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8129

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
24 0.4
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 8 hydrophobe
5 2 3 4 5 6 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>
00001FC10000002D

>  <PUBCHEM_MMFF94_ENERGY>
0.0008

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 12179848281619843694
10857977 72 13254797949418502347
12897270 3 17458632219749832642
12932741 1 17895199964404703865
12932764 1 18339930414812172547
14390081 3 14418134058049034101
177051 138 15769777957081076087
20201158 50 18409452453511685418
20651381 32 18409448085255164543
20653085 51 16877950425312384157
20742870 56 18335133146695834686
23552333 60 17989213672210456064
23552449 11 17418371424029594936
3248919 1 18260269684804157720

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
5.49
1.1
0.94
1.77
0.08
-0.01
1.44
-1.11
-0.71
0.08
0.16
-0.04
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
276.109

>  <PUBCHEM_SHAPE_VOLUME>
105.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
