93131
  -OEChem-06042102373D

 20 19  0     0  0  0  0  0  0999 V2000
   -2.2398   -0.9006   -0.4851 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902    0.1886   -1.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9580    1.0822    0.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -0.9003    0.3439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7159    1.6794   -0.0466 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -0.1651    0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944   -0.2913    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802   -2.3184    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971    1.1914    0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.4339   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098   -0.8564    1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710    0.6400    1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455   -2.8155    1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679   -2.4254   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706   -2.7881   -0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829    1.3522    1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311    1.7505   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4373    1.1504    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647    1.5189   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099    0.5894   -2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
93131

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.66
18 0.36
19 0.36
2 -0.65
20 0.5
3 -0.57
4 -0.66
5 -0.99
6 0.36
7 0.57
8 0.3
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 cation
1 5 donor
3 2 3 10 anion

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00016BCB00000001

> <PUBCHEM_MMFF94_ENERGY>
17.9574

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 16823069710834060098
12716758 59 18341336690442684450
12897270 3 18272085041140662183
14390081 3 18411980234985986825
15775835 57 18333450919680779736
19837323 101 18338529619670849899
20653085 51 18262817232140136632
21028194 46 18261118443387822865
21040471 1 18408606971913746362
23211744 41 17988353888187064634
23402539 116 18198609128642627910
23552423 10 18194393403825872995
23552449 1 17834677480182408682
29004967 10 15482397533603894194
305870 269 18334573495472501674
5084963 1 18059576931292831322

> <PUBCHEM_SHAPE_MULTIPOLES>
178.23
3.55
1.87
0.87
0
0.8
0.11
-2.04
0.3
-0.46
-0.07
0.3
-0.01
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
337.065

> <PUBCHEM_SHAPE_VOLUME>
110.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
