70701347
  -OEChem-04252408153D

 17 16  0     1  0  0  0  0  0999 V2000
   -2.0102    1.5331    0.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9090    0.2260   -0.9495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884   -0.4582   -0.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1898    0.0285    1.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382   -1.7802    0.1138 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4934   -0.3028    0.3277 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5605    0.3574   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8783    0.2137    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492    0.1826    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145   -0.1552    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261   -0.0617   -1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907    1.4367   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325   -2.2669    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -2.1639    0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6291   -2.0323   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9094    1.8659    0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078    0.1161   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
70701347

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
13 0.45
14 0.45
15 0.45
16 0.5
17 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.85
6 0.56
7 0.06
8 0.66
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 3 8 anion
3 2 4 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0436D12300000001

> <PUBCHEM_MMFF94_ENERGY>
9.3326

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.713

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 16845290514524661877
12932741 1 17703795876719595086
12932764 1 17632577140943910471
14325111 11 18410013212751756204
14390081 3 18131345276537297257
15310529 11 14548736226834370281
20653085 51 17561094583008268233
21040471 1 18410573963782265666
23235685 24 18408047303309953981
23552423 10 18190180083483623587
29004967 10 15554448521844886283
369184 2 15626225731869936279
5084963 1 17988932175210340928
5460574 1 11383838164131205940

> <PUBCHEM_SHAPE_MULTIPOLES>
156.76
3.97
1.16
0.86
0.59
0.23
-0.07
-0.59
0.39
-0.61
-0.07
0.46
-0.04
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
298.671

> <PUBCHEM_SHAPE_VOLUME>
95.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$