5960
  -OEChem-10241504503D

 16 15  0     1  0  0  0  0  0999 V2000
    0.8765   -1.7477    0.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5468    0.2085   -1.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079   -0.5891   -1.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021   -0.7792    0.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445    1.6788    0.4055 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272    0.6375    0.5499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5957    1.1159   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748   -0.5980   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864    0.0732    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051    0.4158    1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391    1.3530   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553    2.0203    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932    1.3992    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247    2.5341    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403   -2.5417    0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   -0.4573   -0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  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
  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  END
> <PUBCHEM_COMPOUND_CID>
5960

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
13 0.36
14 0.36
15 0.5
16 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.99
6 0.33
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>
0000174800000001

> <PUBCHEM_MMFF94_ENERGY>
7.3698

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.715

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18041011613012225318
137420 1 9505317914091190224
18185500 45 17905329524481664858
21040471 1 18122060072681638224
21922407 69 16415192416546670307
23552333 60 17631716262299918581
23552423 10 18411980239307295405
23552449 11 18200856405839835033
24536 1 18410851066598430641
29004967 10 18342463629378152392

> <PUBCHEM_SHAPE_MULTIPOLES>
156.76
2.93
1.48
0.93
1.09
0.06
0.12
-0.12
0.63
-0.72
-0.26
0.08
-0.12
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
299.836

> <PUBCHEM_SHAPE_VOLUME>
95.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
