7533
 OpenBabel05082101303D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.3296    0.0959   -0.0696 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491   -1.4553   -0.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413    0.8855   -1.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911    0.4314    0.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616    0.0723    0.8133 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4033    0.0309    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270    1.2794    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655   -1.2468    0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924    1.2362   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310   -1.2886   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534   -0.0409    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947    0.0197   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    1.3711    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    2.1776    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805   -2.1264    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036   -1.3164    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822    2.1095   -0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    1.2991   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944   -1.3747   -1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780   -2.1810    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2954   -0.0715   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140   -0.0326    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458   -0.3771    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253   -1.8412   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7533

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
7
5
2
8
3
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 1.62
2 -0.68
23 0.42
24 0.5
3 -0.65
4 -0.65
5 -0.91
6 0.36

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
4 1 2 3 4 anion
6 6 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00001D6D00000004

>  <PUBCHEM_MMFF94_ENERGY>
8.6628

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16630807690362057536
12897270 3 18408597084788189757
12932764 1 18113897139242681691
14325111 11 18411702131500360400
15775835 57 18411143566566058676
17844478 74 17822021886682842121
18186145 218 18412546522324000620
20201158 50 18334575715865085578
20645477 70 18337948987601269791
23402655 69 18410289190455418157
23552423 10 18409727369809337635
3248919 1 17988917855831613111
5084963 1 18337106877431286528
9939556 21 18272371970799691663

>  <PUBCHEM_SHAPE_MULTIPOLES>
207.64
5.56
1.44
0.87
1.64
0.17
-0.07
0
-0.25
-0.53
-0.12
0.43
-0.1
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
390.381

>  <PUBCHEM_SHAPE_VOLUME>
129.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
