519890
 OpenBabel05082101313D

 23 22  0  0  1  0  0  0  0  0999 V2000
   -0.6012   -1.1848    0.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1380    0.4976   -0.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707    1.0403    0.3300 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2895    0.8005   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358   -0.6294   -0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227    2.4845    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0041    0.1151    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901   -0.9590    0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -2.1648   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    0.8589    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197    0.9918   -1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069    1.5103   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871   -0.6554   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710   -1.3980   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931    3.1793    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179    2.7398   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196    2.6570    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0742   -0.1792    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067   -1.0952    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -1.8963    0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692   -3.1544    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185   -2.0731   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179   -2.0565    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  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
  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>
519890

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
7
16
24
21
10
28
6
22
26
12
13
17
15
27
9
20
8
18
14
2
19
11
5
4
23
25
3
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.06
7 0.66
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 6 hydrophobe
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
0007EED200000018

>  <PUBCHEM_MMFF94_ENERGY>
14.7748

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14089121004827775176
137420 1 14527162889427067920
15310529 11 16878239583763762004
18185500 45 18334299772895981338
21040471 1 17547018424849166764
22082395 3 18410296874104320725
23211744 25 17541969892577047748
23552333 60 17624994007016290139
23552423 10 17902233639230077143
5084963 1 17770791108569430284

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
2.73
2.38
0.79
0.52
0.52
-0.01
-1.32
0.03
-0.84
0.23
0.32
-0.02
-0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
319.79

>  <PUBCHEM_SHAPE_VOLUME>
110.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
