69248
  -OEChem-05062405083D

 18 18  0     1  0  0  0  0  0999 V2000
   -1.9858    0.5996    1.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.9983   -0.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518   -0.8541    0.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   -1.2861   -0.2872 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871    1.1058   -0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090   -0.1130   -0.7189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8349    0.5316   -0.0970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7679   -0.9227   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560   -0.0595    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020    1.8104    0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923    1.6330   -1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6863   -0.2329   -1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691    1.0705   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348   -1.5734    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958   -1.0327   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454   -1.4125    0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409    0.1934    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463    1.0523    0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  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
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69248

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
4
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
16 0.36
17 0.4
18 0.5
2 -0.65
3 -0.57
4 -0.9
6 0.33
7 0.28
8 0.27
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
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>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00010E8000000002

> <PUBCHEM_MMFF94_ENERGY>
12.5315

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.653

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18190454055157424742
20653085 51 14476967774194850531
21040471 1 17988366957672339029
23552423 10 18260542321012564214
24536 1 17846775191679180588
29004967 10 16515685558764092052
369184 2 18113607984964542629
5084963 1 18129932382472926078

> <PUBCHEM_SHAPE_MULTIPOLES>
162.63
3.03
1.22
0.96
0.84
0.07
-0.22
-0.26
-0.54
-0.09
0.08
-0.19
-0.03
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
325.662

> <PUBCHEM_SHAPE_VOLUME>
96.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$