228583
 OpenBabel05082101313D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.4705   -1.1733    0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905    1.3170   -0.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466   -0.8140   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221   -0.2537   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747    0.0897   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856    1.0137   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609    0.8866    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339   -0.6031    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066   -0.4630    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629   -0.9840   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454   -1.7788    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531    1.9381   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0838    1.6792    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9959    0.1413    0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118   -1.2385   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0230   -1.2029    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889   -1.0483    0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
228583

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
13
5
4
19
11
18
7
2
10
17
9
15
8
14
3
16
12
6
20

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.28
12 0.15
13 0.15
17 0.15
2 -0.57
3 0.24
4 -0.04
5 0.45
6 -0.15
7 -0.15
8 0.06
9 -0.01

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00037CE70000000D

>  <PUBCHEM_MMFF94_ENERGY>
8.5104

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18261953054644646657
11062470 55 13190333591277321671
12932764 1 17774996907896391236
14325111 11 18411418414524334413
14390081 3 18201996659464246280
19973954 147 18410858720156383325
20871998 22 18054511305568501134
21040471 1 18340483482283255134
23552423 10 18261114036788352302
29004967 10 18040433282949708784
5084963 1 18412265034166891529

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
4.49
1.22
0.66
1.69
0.15
0
-0.17
-0.77
-0.12
0.02
0.06
-0.03
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
354.315

>  <PUBCHEM_SHAPE_VOLUME>
102

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
