876
 OpenBabel05082101303D

 20 19  0  0  1  0  0  0  0  0999 V2000
    2.7008    0.1136   -0.5718 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607   -1.0157    0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3517    1.2282    0.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0551    1.1252   -0.8211 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147   -0.9752    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5692   -0.1756   -0.5602 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7072   -1.3382   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9288    0.1131    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327    0.9246    1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863   -0.4615    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966   -1.9201    0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159   -0.7059   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102   -1.9665   -1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521   -1.9231    0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571    1.6811   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072    0.9914   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665    1.3584    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    1.7393    1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482    0.2234    1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418   -0.8202    0.6232 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 20  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
876

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
30
42
45
41
46
38
17
52
29
35
48
16
43
53
20
47
51
37
34
24
2
50
25
13
40
23
44
18
5
36
4
9
26
21
27
49
3
11
28
1
39
7
10
32
31
12
22
14
33
8
6
15
19

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.46
15 0.36
16 0.36
2 -0.65
20 0.5
3 -0.57
4 -0.99
6 0.33
7 0.23
8 0.66
9 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000036C0000002D

>  <PUBCHEM_MMFF94_ENERGY>
15.4425

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18186801408736583971
12932764 1 17988928872438551718
14325111 11 18410577283971223102
14390081 3 18272930513984883040
15310529 11 16774076288933902422
21040471 1 18335706065558591374
23235685 24 18259706718208742532
23552423 10 17968383329495433926
29004967 10 16950859011010840663
3248919 1 18040716969565687934
5084963 1 18187646860585990278

>  <PUBCHEM_SHAPE_MULTIPOLES>
172.35
4.39
1.36
0.91
0.11
0.04
0.02
-0.63
0.61
-0.07
0.11
-0.42
-0.16
0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
305.581

>  <PUBCHEM_SHAPE_VOLUME>
113.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
