40818
 OpenBabel05082101303D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.6753    0.8512    0.7039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6753    0.8511   -0.7039 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121   -1.2815    0.1348 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5121   -1.2814   -0.1348 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3223   -0.1473   -0.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3222   -0.1472    0.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -0.2839    0.0504 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2296   -0.2839   -0.0504 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2529    0.8615    0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529    0.8614   -0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188    0.0615    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633    1.7905    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188    0.0612   -1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633    1.7903   -1.2050 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  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  CHG  4   3  -1   4  -1   7   1   8   1
M  END
>  <PUBCHEM_COMPOUND_CID>
40818

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.27
10 0.28
2 -0.27
3 -0.52
4 -0.52
5 -0.52
6 -0.52
7 1.03
8 1.03
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00009F7200000008

>  <PUBCHEM_MMFF94_ENERGY>
33.9403

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.44

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18114179722600458252
15310529 11 17603581885521924666
20201158 50 18413105043823475678
21293036 1 15430042083923356165
29004967 10 18272922830478385624

>  <PUBCHEM_SHAPE_MULTIPOLES>
160.62
4.46
1.17
0.8
0
0.16
0
0.87
0
0
0
0
-0.18
0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
302.188

>  <PUBCHEM_SHAPE_VOLUME>
99.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
