39914
 OpenBabel05082101303D

 28 28  0  0  1  0  0  0  0  0999 V2000
    0.5947   -0.0900    1.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940   -2.3172    0.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408    1.6098   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223    1.2344    0.5421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6783    1.5437    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661    0.1288    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853    1.3206   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591   -0.8660   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074    0.1383   -1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481   -0.4736   -1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018   -1.2035    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870   -1.0253   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665    0.9887   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951    2.6392   -0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263    1.9183    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561    2.2243    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802    1.9123   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722   -0.2127    1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693    0.1779    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    1.3343    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659    2.2473   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419   -0.9821   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052   -1.8513    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1017    0.2340   -1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0972   -0.2718   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3183   -1.2934   -1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714    0.4035   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -1.8821   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  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 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
39914

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
11 0.71
12 -0.14
2 -0.57
24 0.15
28 0.15
4 0.28
7 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
4 3 5 6 8 hydrophobe
6 1 4 7 9 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00009BEA00000046

>  <PUBCHEM_MMFF94_ENERGY>
29.1313

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.326

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17972887139892290916
12897270 3 18408605880955077957
14128692 85 18131078086663809684
14251711 518 18268153058832171951
15757776 16 18269258201204225887
15775835 57 18340502070522073029
16945 1 18129670827670591732
18185500 45 17904488406697378362
20871998 184 16103321041459774818
22802520 49 18198646464909642782
23211744 25 18411711979965949664
23402539 116 18267856362654946756
23552423 10 18409730617047167501
241688 4 18341619221601619817
2748010 2 17403748134118203416
353137 74 18410012164853660453
5084963 1 18201442501356294176
528886 8 18335435559559024792
53812654 25 17616245888694174498
66348 1 18410015450603966099

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.81
1.96
1.12
1.54
0.2
-0.1
0.21
-1.42
-0.26
0.24
0.2
0.17
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
465.876

>  <PUBCHEM_SHAPE_VOLUME>
138.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
