196
 OpenBabel05082101303D

 20 19  0  0  0  0  0  0  0  0999 V2000
    3.2670   -0.5558    1.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747   -0.5923   -1.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821   -0.5612   -1.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9964   -1.3380    0.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779    0.9014   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649    1.6461   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028    0.4753    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461    0.7760    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331   -0.2662    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -0.4853    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394    1.6331   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    0.0841   -1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603    2.5381    0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5387    2.0022   -0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822   -0.2065    1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5305    1.3583    1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323    0.5038    1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490    1.3386    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725   -1.0274    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563   -1.4228   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
196

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
23
28
15
33
6
32
5
22
8
4
16
7
30
10
26
12
17
24
14
3
13
9
27
20
2
19
21
11
25
18
29

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
10 0.66
19 0.5
2 -0.65
20 0.5
3 -0.57
4 -0.57
7 0.06
8 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 3 9 anion
3 2 4 10 anion
4 5 6 7 8 hydrophobe

>  <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>
000000C400000017

>  <PUBCHEM_MMFF94_ENERGY>
15.3598

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.639

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 11600004375113942658
10857977 72 18201716245486850016
12897270 3 13767926831698264552
12932764 1 18040724614987516804
14390081 3 10665229275818546845
21028194 46 9007062361333022481
23552423 10 18114189691056320693
305870 269 10807668748160564460
3248919 1 18059288773547792776
369184 2 15913323572485402029

>  <PUBCHEM_SHAPE_MULTIPOLES>
182.32
4.91
1.31
1.05
1.96
0.25
-0.1
-2.18
0.74
-0.78
0.01
0.24
-0.11
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
344.867

>  <PUBCHEM_SHAPE_VOLUME>
111.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
