78484
 OpenBabel05082101303D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.3113    0.3651   -0.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908   -0.1761    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426   -0.8013   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214   -1.2049    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    0.2298   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364   -0.5392    0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309    1.1197    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453    1.0068   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793    0.4011    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127    0.5300   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367   -1.4033   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -1.4902    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555   -1.7615   -0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358   -1.9233    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208    0.8488   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8886   -0.2951   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262    0.0013    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116   -1.3048    0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0311    1.7318    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474    0.5273    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910    1.8083    0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657    1.5881    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819    1.6882   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3499    0.2702   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  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 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
  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>
78484

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
6 0.28
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 7 hydrophobe
4 2 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>
000132940000000C

>  <PUBCHEM_MMFF94_ENERGY>
4.8889

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.231

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18410016532793358321
10857977 72 15140970530237656487
12932741 1 15482375539050140399
12932764 1 17240759536735638307
14325111 11 18408321103127566966
14390081 3 18413385449400490577
15775835 57 18410576179916967981
170605 34 18334013878223888866
177051 138 11025800898570440985
20211469 26 12035727647810078745
20711983 171 17917993828512654197
21293036 1 16845570950034734887
22485316 2 9727362307403803412
3248919 1 18341600491423529431

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
6.13
1.23
0.79
1.03
0.02
0.04
2.88
-0.22
0.05
0.1
-0.18
0.04
-0.54

>  <PUBCHEM_SHAPE_SELFOVERLAP>
274.751

>  <PUBCHEM_SHAPE_VOLUME>
106.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
