222656
 OpenBabel05082101313D

 15 14  0  0  1  0  0  0  0  0999 V2000
    0.7258   -1.7036    0.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7089    0.5089   -0.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597    0.7407   -0.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098    1.4606    0.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352   -0.1520    1.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503   -0.7875   -0.5408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6830   -0.5784   -1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526    0.5125   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695   -0.0012    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616   -1.1998   -1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754    0.1043   -1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -1.5319   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089   -1.3179    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939    1.3490    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496    1.1342    0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  6  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
222656

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
10
6
12
3
11
7
9
8
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
13 0.4
14 0.5
15 0.5
2 -0.65
3 -0.65
4 -0.57
5 -0.57
6 0.34
7 0.06
8 0.66
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 2 4 8 anion
3 3 5 9 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000365C00000000A

>  <PUBCHEM_MMFF94_ENERGY>
11.5276

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.722

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 13150851588754342194
18185500 45 18060413616639115773
20096714 4 18201719599692615548
20653085 51 16700643248931311536
21040471 1 18338514261068213870
24536 1 16950576479725577767
29004967 10 18186810157748489728
5084963 1 18199189679276984933

>  <PUBCHEM_SHAPE_MULTIPOLES>
155.87
2.86
1.28
0.95
0.02
0.13
0.09
-0.85
-0.18
-0.34
0.11
0.31
0.15
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
302.22

>  <PUBCHEM_SHAPE_VOLUME>
93.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
