5281167
 OpenBabel05082101313D

 19 18  0  0  0  0  0  0  0  0999 V2000
    2.7477   -0.7898    0.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303    0.7776    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446   -0.3827    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676    1.3790   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030    0.8616   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6456   -0.2231   -0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -1.6225   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815    0.3113    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238    1.5854    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695   -0.4963    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901   -0.2889    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    2.2714   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061    1.3507   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040   -1.0339   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    0.2839   -1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213   -2.4294    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -1.9994   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0465   -1.4488   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884   -1.4030   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281167

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
12 0.15
13 0.15
19 0.4
2 0.14
3 0.14
4 -0.29
5 -0.29
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
0050958F00000018

>  <PUBCHEM_MMFF94_ENERGY>
4.3387

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 17386021549777585668
16714656 1 18262522485482314253
18185500 45 17622726839846510471
20651381 6 17904764727829651195
23552423 10 18187367687284404436
29004967 10 18339083799343504080

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
3.22
1.57
0.75
1.37
0.12
-0.01
1.42
-0.18
-0.46
0.15
-0.05
0
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
243.48

>  <PUBCHEM_SHAPE_VOLUME>
90.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
