232703
 OpenBabel05082101313D

 28 30  0  0  1  0  0  0  0  0999 V2000
    1.1699    0.6083    1.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259   -0.7351    1.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8071   -0.1665    0.1558 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3343    1.2421   -0.0800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8175    0.2889   -1.0839 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0779    1.5162   -0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877    0.0531    0.0484 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9994   -1.3363   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155   -0.9604   -1.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -1.3325    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450   -0.4018    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509    1.2241    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    2.0485   -0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343    0.5077   -1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982    1.8767   -1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516    2.3583   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596   -1.8798    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6835   -2.0736   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036   -0.7291   -2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931   -1.8216   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310   -1.4644    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172   -2.1740   -0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409    0.4803    0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800   -1.2253    1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7651   -0.6628   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152    1.8195   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314    0.9276    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511    1.8702    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  1  0  0  0
  4  6  1  0  0  0  0
  4 13  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  1  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  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
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
232703

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.3
10 -0.05
11 0.09
12 0.09
13 0.1
2 -0.3
21 0.1
22 0.1
3 -0.04
4 -0.05
5 0.09
6 0.09
7 -0.04
8 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
00038CFF0000001F

>  <PUBCHEM_MMFF94_ENERGY>
34.201

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17533475877447218247
12423570 1 13215623878928812495
13024252 1 16081359700985406302
13299463 15 9007051366227053907
14128692 85 14057302911845739649
15076042 46 18341053037564074777
15775835 57 16988840575103887225
16945 1 18337394824865755044
19837323 101 12391521926761848279
20653085 51 12319463254776715434
20653091 64 17242191242761553373
21922407 69 17840012271666136301
23402539 116 18271232847353475517
2748010 2 18336539520915454700
29004967 10 18408603643498578306
305870 269 14117258117035531356
369184 2 17822281375378852239
5084963 1 18059581355040704175
68250623 7 17968957407877729508

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.59
1.54
1.16
0.77
0.1
-0.16
-0.2
1.12
-0.31
-0.13
-0.08
-0.05
0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
493.665

>  <PUBCHEM_SHAPE_VOLUME>
133.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
