5367745
 OpenBabel05082101313D

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.9277    0.4047    0.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    1.3614   -1.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734   -0.5303    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642   -1.8080    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    0.1003   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515    0.4336    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790    0.7961   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253    1.4173    0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290   -0.7823   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918   -1.3927   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -0.7401    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201   -2.6022    0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -2.1546    0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570   -1.6990   -0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913   -0.4717   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    1.1321   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957    0.1055   -1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619    0.9399    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477    1.9509    1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208    2.1553    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432   -1.3972   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268   -1.6886   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7451   -0.7172    0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557   -2.2894    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  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 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  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 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5367745

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 0.14
2 -0.57
21 0.15
3 0.28
6 -0.12
7 0.71
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
1 8 hydrophobe
3 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051E7C100000018

>  <PUBCHEM_MMFF94_ENERGY>
32.3516

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8276717423402477788
12897270 3 18333447634262530214
14128692 85 18338237183911225991
16945 1 18197495130042754488
18185500 45 18409444803947798567
20201158 50 18188765166927850347
23235687 12 18190456065486962282
23552423 10 18407760330769966039
29004967 10 17531540775705791352

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.1
1.7
0.91
0.13
0.33
-0.04
1.03
-0.01
0.61
-0.03
-0.1
-0.22
-0.54

>  <PUBCHEM_SHAPE_SELFOVERLAP>
365.831

>  <PUBCHEM_SHAPE_VOLUME>
121

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
