10725569
 OpenBabel05082101313D

 25 25  0  0  0  0  0  0  0  0999 V2000
    1.0306    0.1991   -1.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824   -1.1053   -0.6810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854    1.3155    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571   -0.1488   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635    1.7209   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016   -1.0953    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161    0.9734   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752    0.9561    1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    0.0838    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8849   -2.5514    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0287   -0.3480   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507    1.5065    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839    1.9511   -0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727   -0.3216   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5289   -0.3543    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    2.7946   -0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402    1.5778   -1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833   -1.0713   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275   -0.9139    1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555    1.4934    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574    0.6396    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -0.7781    1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049   -3.2138    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213   -2.7753   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187   -2.7873    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  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>
10725569

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.23
11 0.66
2 -0.57
20 0.15
5 0.14
7 -0.06
8 -0.29
9 0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00A3A8C100000027

>  <PUBCHEM_MMFF94_ENERGY>
11.6877

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18267581316869686272
14128692 85 18262531380449203332
15279308 132 18269553836661724489
15310529 11 15864070927686615717
16945 1 18335133146606222416
17990270 104 17976821209597442015
20201158 50 18059574620532023302
20645476 183 17095809828198366339
23552423 10 17897164843449844301
2748010 2 18193269913279366023
29004967 10 17418085478007909000

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.78
2.06
1.02
0.37
0.8
-0.15
1.32
0.17
-1.42
0.09
0.52
-0.1
0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
426.186

>  <PUBCHEM_SHAPE_VOLUME>
128.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
