25200726
  -OEChem-12262200213D

 15 15  0     1  0  0  0  0  0999 V2000
   -2.9174   -0.7494    0.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787   -0.3568    1.2772 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7423   -0.1024   -0.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    1.2890    0.1860 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316    0.0992   -0.5125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5301   -1.0234   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388    1.2335    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8042   -0.2458   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -0.1439    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506    0.2807   -1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166   -1.5377    0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138   -1.7411   -0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490    1.6916   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447    1.6923    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958    2.1421   -0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25200726

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
15 0.36
2 -0.9
3 -0.9
4 -0.9
5 0.16
6 0.06
7 0.33
8 0.45
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 9 anion
5 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0180885600000001

> <PUBCHEM_MMFF94_ENERGY>
11.9712

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.574

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18272079522170977403
15310529 11 16805316704202946327
16714656 1 18341900692214674431
20645464 45 17631716228003594426
21040471 1 17979917107712871573
23552333 60 17458336442648025600
23552423 10 18043533815366791522
29004967 10 16056884598153050902
369184 2 18340193129202935785
5084963 1 17917717893716499822

> <PUBCHEM_SHAPE_MULTIPOLES>
162.63
3.53
1.13
0.82
0.26
0.23
0.12
-0.58
-0.07
-0.53
0.02
0.46
-0.05
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
330.885

> <PUBCHEM_SHAPE_VOLUME>
95.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$