875
 OpenBabel05082101303D

 16 15  0  0  1  0  0  0  0  0999 V2000
    1.4299    1.7441   -0.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914    1.3706    1.1190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215   -1.5920   -0.5686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9174   -0.0834   -0.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -0.3573    1.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015   -1.5453    0.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978    0.5330   -0.7152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7083    0.8290   -0.1911 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4220   -0.5021    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021   -0.3967   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6197    0.1397   -1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822    1.5856   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    2.1439    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848    0.7029    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968   -2.2370   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4885   -0.8798   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  6  0  0  0
  8 10  1  0  0  0  0
  8 12  1  6  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
875

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
8
14
9
5
10
12
18
16
6
1
17
15
4
7
13
11
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.66
13 0.4
14 0.4
15 0.5
16 0.5
2 -0.68
3 -0.65
4 -0.65
5 -0.57
6 -0.57
7 0.34
8 0.34
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 3 5 9 anion
3 4 6 10 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0000036B0000000E

>  <PUBCHEM_MMFF94_ENERGY>
14.345

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.879

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 10319956438592678068
15310529 11 16371008473022966367
18185500 45 18261109655858452298
21040471 1 17760369189989743116
23552333 60 18334580173935715297
23552423 10 18408044009144150871
23552449 11 18040986362804630657
241688 4 17905330619650904538
24536 1 18413388726328642711
29004967 10 17240482532840741401
5084963 1 18200036114446951295

>  <PUBCHEM_SHAPE_MULTIPOLES>
170.58
2.81
1.58
0.97
1.25
0.07
-0.24
-0.65
0.14
-0.43
0.16
-0.33
0.16
-0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
333.074

>  <PUBCHEM_SHAPE_VOLUME>
101.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
