9793905
 OpenBabel05082101313D

 21 20  0  0  1  0  0  0  0  0999 V2000
   -1.3205    1.5232    0.5056 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -1.6236    0.7308 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610   -0.3812   -0.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793    1.5298   -0.9127 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120    0.6587    0.2523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1308    0.1557    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105   -0.4762    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272    0.5363    0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0143   -0.2935   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0883   -1.6293   -0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708    1.2098    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551   -0.4241   -0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540   -0.5056    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    1.9427   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237    2.3081   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799   -0.0721    1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6776    1.2172    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240    0.2240   -1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753   -2.3426    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2384   -2.1753   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990   -2.1981    0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  1  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9793905

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
10
30
28
5
13
8
4
2
6
25
18
33
31
27
36
9
14
19
17
11
20
21
32
26
16
22
12
34
38
29
24
7
3
15
37
23

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.46
10 -0.3
14 0.36
15 0.36
18 0.15
19 0.5
2 -0.65
20 0.15
21 0.15
3 -0.57
4 -0.99
5 0.33
6 0.23
7 0.66
8 0.37
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
009571710000000A

>  <PUBCHEM_MMFF94_ENERGY>
11.9375

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.591

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16415758639486925073
12932741 1 16370732564429502761
12932764 1 18410857620607832545
14128692 85 18413390938273944281
14390081 3 11386371443459181665
177051 138 18059853991201527711
18342897 69 18271242729429495961
23552423 10 18336264625992035193
3248919 1 17894632573497419921
9939556 21 18409169896361400253

>  <PUBCHEM_SHAPE_MULTIPOLES>
192.93
5.68
1.69
0.89
0.4
0.12
-0.04
2.13
-0.69
0.51
0
-0.03
-0.05
-0.8

>  <PUBCHEM_SHAPE_SELFOVERLAP>
346.637

>  <PUBCHEM_SHAPE_VOLUME>
124.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
