135309
 OpenBabel05082101313D

 26 25  0  0  1  0  0  0  0  0999 V2000
    0.8423    1.3985    0.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955    1.7087   -0.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649   -0.3516   -0.7267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4170   -1.3190   -0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741   -1.5609    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187   -0.9568    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858   -0.3128    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    1.0138   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907   -0.1221    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7446    0.5021    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425   -0.1888   -1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317   -2.2873   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499   -0.9539   -1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845   -2.0921    1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873   -2.2439    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235   -1.0954    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907   -1.9535   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417   -0.6561    1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495    0.2937    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074    0.7739    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873   -0.7253    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323    0.1733   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503    1.5294    0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548    0.0746   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4166    0.5172   -1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5212    2.2821    1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 26  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
135309

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
2 -0.57
26 0.5
3 0.06
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 9 hydrophobe
3 1 2 8 anion
5 3 4 5 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0002108D0000003F

>  <PUBCHEM_MMFF94_ENERGY>
21.2901

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.508

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8846173058160088886
137420 1 13141537466920653460
16945 1 18261683579500644782
18185500 45 17118321542623997951
20653085 51 13254794668095370722
20653091 64 18045793547947980466
21922407 69 17320994465227004907
29004967 10 17821734961271157658
5084963 1 18267878361456402779

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.47
1.66
1
0.77
0.16
-0.01
-0.13
0.8
-0.25
-0.14
-0.11
0.02
0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
360.959

>  <PUBCHEM_SHAPE_VOLUME>
121

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
