53959517
  -OEChem-06282409283D

 20 20  0     0  0  0  0  0  0999 V2000
   -2.5445   -1.7008    0.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675    0.1343   -0.9326 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574    0.8795    0.1657 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491   -0.2622    0.3102 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584   -1.4175   -0.0354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9030    1.6125    0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708    1.3520   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704    0.3471    1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032    0.4163   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646   -0.9790   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182   -0.3823    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661    2.1041    1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729    2.3146    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704    0.9536   -1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901    2.3131   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155   -0.3382    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314    0.6203    1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255   -1.6814   -0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961   -0.2522    0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093   -2.1717   -0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  2  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
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53959517

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
10 0.14
11 0.66
18 0.15
19 0.27
2 -0.57
20 0.5
3 -0.71
4 0.57
5 -0.71
7 0.18
8 0.06
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 acceptor
3 1 2 11 anion
5 3 4 5 9 10 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>
3

> <PUBCHEM_CONFORMER_ID>
03375B5D00000002

> <PUBCHEM_MMFF94_ENERGY>
5.3058

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.556

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410857659161966872
20201158 50 18408036312504656127
20211469 26 18271518711137708126
20653085 51 8142079892340081844
20828058 19 18342172224458113311
21028194 46 9223231862181326525
549884 4 12035735339822394207
75552 356 18412829075026233615

> <PUBCHEM_SHAPE_MULTIPOLES>
199.69
4.59
1.61
0.87
0.17
0.08
0
1.55
-0.06
-0.17
-0.05
-0.35
-0.12
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
400.067

> <PUBCHEM_SHAPE_VOLUME>
117.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
