10877336
 OpenBabel05082101313D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -1.4650   -0.1359   -0.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290   -1.6696    1.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584   -0.3308   -0.8906 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2771   -0.4250    0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    0.7531    1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800   -1.2787   -1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313    1.1036   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    1.6925    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788   -1.0793   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370    0.1659    0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174    1.2041   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200   -0.5395   -1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   -0.3087    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067   -1.3852    1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    1.2010    1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748    0.4603    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8138   -2.3217   -1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -1.1634   -2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    1.5944   -1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719    2.7158    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132   -0.7459    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1218    0.5338    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2478    1.4572    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8523    2.1174   -0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285    0.8587   -1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  6  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10877336

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.28
19 0.15
2 -0.57
20 0.15
3 0.14
5 0.14
6 0.06
7 -0.29
8 -0.29
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 3 4 5 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00A5F99800000009

>  <PUBCHEM_MMFF94_ENERGY>
12.7675

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 11312060975659996866
13571099 52 17489010656531025672
15775835 57 18413105069804243545
16945 1 18130227055947369406
18511873 20 18261387811036439906
20511035 2 18341331214185243774
21028194 46 18342177790983616339
21040471 1 18129382777135802870
21922407 69 16736075126873520164
21947302 44 18273500065477118029
230 275 18343301453091366761
241688 4 17622183268732566752
5084963 1 18409448102646101823

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.9
1.68
1.18
3.79
0.05
-0.07
1.48
-0.22
-0.11
-0.03
-0.44
-0.07
0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
427.03

>  <PUBCHEM_SHAPE_VOLUME>
128.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
