4682590
 OpenBabel05082101313D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -1.0499   -1.3006    0.0756 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490    0.5206   -0.8795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296    0.5164    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852    0.6716    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8330    1.0871   -1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141    1.1044    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290   -0.0054    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768   -1.3995    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134   -1.1946   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    0.3378    1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397    1.7395    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587    0.5096   -1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624    1.1821   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268    2.1064   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120    0.5538    2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    1.1758    0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445    2.1344    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211   -2.1312   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7544   -1.6170    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649   -1.4775    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304   -0.7399    0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594   -2.2221   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455   -0.7158   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4682590

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.46
2 -0.57
3 0.23
4 0.06
7 0.45
8 0.06
9 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 9 hydrophobe
3 3 5 6 hydrophobe

>  <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>
0047735E00000013

>  <PUBCHEM_MMFF94_ENERGY>
27.4019

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.229

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18041561463478956486
12932764 1 18188213092031458864
14128692 85 18048882089295907663
15310529 11 17169851984937197850
16945 1 18266461082103743987
18185500 45 18262803006934171638
20653085 51 17023453149828091151
20711978 78 17058920250654968152
21040471 1 17843130203169347521
23235687 12 18335143033910925726
23552333 60 18261381295491924098
23552423 10 18337673117266320619
24536 1 17846207835274014248
29004967 10 16630525146059776922
369184 2 17774146908151430818
5084963 1 18262788584375911042
528862 383 17619071633809784419

>  <PUBCHEM_SHAPE_MULTIPOLES>
183.2
3.53
1.59
1.13
0.65
0.37
0.09
1.04
0.32
-0.47
-0.06
-0.19
-0.35
-0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
324.662

>  <PUBCHEM_SHAPE_VOLUME>
122.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
