5484352
  -OEChem-08092309383D

 23 22  0     1  0  0  0  0  0999 V2000
    1.3467    1.2253    1.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869   -1.6673   -0.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603   -0.1879    0.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415   -0.0256   -0.3091 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074    0.4720   -0.4733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898    0.5613    0.1201 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3411   -0.4062   -0.4291 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1884    0.3607    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6329    1.7726   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -1.6577    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260   -0.4472    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729    0.8696    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793   -0.6838   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758   -0.7439   -1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636    2.2421   -0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380    2.5247   -0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653    1.4895   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -2.3255    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089   -1.4132    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907   -2.2135   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896   -0.0226   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    0.6965    0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474   -2.2869   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5484352

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
20
19
2
10
9
8
18
3
16
21
17
11
4
22
6
13
5
7
14
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
11 0.66
14 0.37
2 -0.65
21 0.36
22 0.36
23 0.5
3 -0.57
4 -0.73
5 -0.99
6 0.36
7 0.33
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
3 2 3 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0053AF4000000001

> <PUBCHEM_MMFF94_ENERGY>
11.8461

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.581

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18260830431586886708
12932764 1 18343294873048339084
14325111 11 18334577893402877180
15310529 11 18334295340399853334
15775835 57 18412550915653746026
20201158 50 18201722842398549567
20281407 28 18410577296719020499
23552423 10 18264487458763514981
3248919 1 16733276676760548500
8030462 33 14056998265678781036

> <PUBCHEM_SHAPE_MULTIPOLES>
198.8
5.44
1.59
0.8
0.49
0.11
-0.06
1.14
0.08
-0.2
0.1
0.09
-0.15
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
377.672

> <PUBCHEM_SHAPE_VOLUME>
122.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
