40539
  -OEChem-04242419153D

 20 20  0     1  0  0  0  0  0999 V2000
   -1.5004   -1.1817    0.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036    0.7851   -1.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152    1.9382    1.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9649    1.1423   -0.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5952   -0.7558   -0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168   -0.3471    0.5860 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051   -1.5574    0.3741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518    0.9137    0.0590 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -0.9641    1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7557   -0.9760   -0.1123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9922    0.9492    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0901    0.4178   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614   -0.3642   -0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -0.3717    1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.9764    1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009   -1.5753   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615   -1.6570   -0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318   -2.5001    0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    1.7176   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245    1.6839   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40539

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
16
21
24
20
6
25
9
13
27
11
22
2
5
26
19
12
8
23
7
4
14
15
10
28
3
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.19
10 0.33
11 0.69
12 0.66
13 0.78
17 0.36
18 0.36
19 0.37
2 -0.65
20 0.5
3 -0.57
4 -0.57
5 -0.57
6 -0.32
7 -0.99
8 -0.49
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 cation
1 7 donor
1 8 donor
3 2 4 12 anion
5 1 6 8 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00009E5B00000001

> <PUBCHEM_MMFF94_ENERGY>
15.7107

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.73

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18271814552743068126
15775835 57 18262813877485958908
16945 1 18189346821130977589
18186145 218 17748824090507512371
20653085 51 17022907830683829653
20711985 344 17630634256763961233
228727 97 18269853028183508176
23552423 10 18266177236479574947
23557571 272 17561079168439000338
29004967 10 14476956757577576658
5084963 1 18113624443310914842
59915604 170 18335421330332308241
63268167 104 17967822613204191604
8030462 33 18336562559251645734

> <PUBCHEM_SHAPE_MULTIPOLES>
223.24
4.69
1.58
1.06
0.84
0.23
0.15
-0.89
1.14
-0.41
-0.29
-0.1
0.2
-0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
456.148

> <PUBCHEM_SHAPE_VOLUME>
129.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$