67701
  -OEChem-06042102363D

 18 17  0     0  0  0  0  0  0999 V2000
   -3.1372   -0.5980   -0.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747   -0.6037    1.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -0.1121   -0.4037 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625   -1.2969   -0.3785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803    0.7759    0.5692 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605    1.1175   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862    1.0219   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014   -0.1285    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246   -0.1762   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9805   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961    1.2779    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162    0.8689   -1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254    1.9439   -0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436   -2.0869   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441   -1.3671   -0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607    0.6145    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939    1.6658    0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5875   -1.3515   -0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67701

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
14 0.4
15 0.4
16 0.4
17 0.4
18 0.5
2 -0.57
3 -0.7
4 -0.85
5 -0.85
6 0.25
7 0.06
8 0.66
9 0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 4 donor
1 5 donor
3 1 2 8 anion
4 3 4 5 9 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001087500000003

> <PUBCHEM_MMFF94_ENERGY>
17.1585

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.56

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18336256929273633720
11062470 55 18186794807598787853
12897270 3 17240489104135267190
12932741 1 18336540513216384900
12932764 1 18201727236292264780
20201158 50 18261108590695890018
20651381 22 17417811789543005964
20653085 51 11674872260790221159
20711985 344 17896877647323962132
21028194 46 10880000159242901477
23552423 10 18041003886455710814
29004967 10 18410578400536314456
3248919 1 17967818253580472532
369184 2 17917710180213757561

> <PUBCHEM_SHAPE_MULTIPOLES>
158.53
4.69
1.16
0.84
0.62
0.09
0.14
-1.26
-0.11
0.21
-0.05
-0.23
-0.08
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
298.433

> <PUBCHEM_SHAPE_VOLUME>
96.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
