3080614
  -OEChem-05072415343D

 15 14  0     0  0  0  0  0  0999 V2000
    1.8145   -0.5891    1.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724    1.6199    0.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645    0.2180    0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876    0.6004    0.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637   -1.4613   -0.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916   -0.4305   -0.6965 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -0.0012   -1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734    0.4238   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848   -0.1045    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887   -0.2756    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    1.0405   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -0.6474   -1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340   -1.4136   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -0.6470    2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537    0.1793    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  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
  8 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3080614

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
2
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
10 0.72
13 0.37
14 0.5
15 0.5
2 -0.57
3 -0.57
4 -0.65
5 -0.57
6 -0.73
7 0.36
8 0.63
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_CONFORMER_ID>
002F01A600000001

> <PUBCHEM_MMFF94_ENERGY>
10.3494

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.724

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18130503123602452319
11062470 55 17530963583572043325
12932764 1 17967248693593170588
14390081 3 16200432442471129203
20653085 51 11311778439969035606
23552423 10 17970635309950829957
369184 2 18260261928256569333
75552 356 18411702118620824151

> <PUBCHEM_SHAPE_MULTIPOLES>
171.47
4.87
1.08
0.89
1.01
0.1
0.03
-0.25
0.81
-0.67
0.02
0.36
-0.09
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
333.803

> <PUBCHEM_SHAPE_VOLUME>
101.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$