53981275
  -OEChem-06282409283D

 17 17  0     0  0  0  0  0  0999 V2000
    3.6036   -0.9651    0.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0889    0.9498   -0.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    0.6258    0.9564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9988    0.1036    0.7081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814   -0.5770   -0.4349 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3341    0.6067   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905   -0.4367    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1186    0.2450   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9656   -0.4856   -0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -0.0665    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248    1.5831    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240    0.7380   -1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -1.4110   -0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -0.5337    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7684   -0.9441   -1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7588    0.2205    1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368   -0.7043    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53981275

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
10 0.66
15 0.15
16 0.27
17 0.5
2 -0.57
3 -0.71
4 0.57
5 -0.71
6 0.18
7 0.06
8 0.11
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0337B05B00000001

> <PUBCHEM_MMFF94_ENERGY>
5.3593

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.555

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16558744633125657497
11062470 55 17676203576438334109
12897270 3 15719389521034037502
12932764 1 18343861121652902580
14325111 11 18113618993002619532
14390081 3 14836406904175204147
190213 19 18201718448794412926
20201158 50 16732980907863677642
20279233 1 16515683359914831864
20871998 184 16056312963960367631
3248919 1 17846779602710768500
369184 2 18259703393613924325

> <PUBCHEM_SHAPE_MULTIPOLES>
179.11
6.01
0.9
0.88
2.16
0
0.04
0.25
-0.86
-0.69
-0.01
0.66
0.01
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
361.063

> <PUBCHEM_SHAPE_VOLUME>
105.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
