69092
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
    1.5863   -0.7439   -0.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511    0.8563    1.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6895   -2.3102    0.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624    0.8738   -0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339   -0.3010    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714   -0.5541   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013    2.0425   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -1.2997    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912    0.4985    0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455   -0.9055   -1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849    1.1996    0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393   -0.2044   -1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0589    0.8480   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666    1.1944   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    0.5618   -1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468   -1.1308    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4577   -0.0175    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635    2.3789    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957    2.8857   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209    1.7798   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074   -1.7240   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470    2.0217    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4199   -0.4780   -2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9884    1.3938   -0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5374    1.6064    2.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  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  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
69092

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
34
29
45
44
47
27
43
19
35
28
10
46
6
41
16
25
24
8
37
22
30
42
40
32
36
7
48
2
5
14
9
13
20
39
31
38
3
11
33
4
12
17
21
18
26
23

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
2 -0.53
21 0.15
22 0.15
23 0.15
24 0.15
25 0.45
3 -0.57
5 0.28
6 0.09
8 0.63
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
1 3 acceptor
1 7 hydrophobe
6 6 9 10 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
00010DE400000022

>  <PUBCHEM_MMFF94_ENERGY>
39.081

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15140976019232182711
12202030 40 14045449072734008653
12251169 10 11386360443916120068
12423570 1 17406265530562010875
12897270 3 17060338522102588566
15775835 57 18411426111195718260
16945 1 18263082119768442827
18186145 218 18409168809539119046
19765921 60 18411979169612363162
19837323 101 16485594047120114939
20645464 45 16081090359254350992
20645476 183 18270392794351910983
20653085 51 18410303501149103430
20711985 344 13756975605907885746
20820808 20 18336256894913667897
228727 97 18131915957342031147
23382010 3 18194383714073477607
23552423 10 17843120299333822927
23557571 272 16486967431949037466
353137 74 18343300349179341649
369184 2 16805323292635214563
5262128 65 16915406470203134052
63268167 104 18410862031823913076
81228 2 11814797171488425770

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
4.92
1.83
1.25
1.63
0.21
-0.23
-2.02
1.59
0.75
-0.15
-0.38
-0.14
-0.74

>  <PUBCHEM_SHAPE_SELFOVERLAP>
511.543

>  <PUBCHEM_SHAPE_VOLUME>
145.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
