523057
  -OEChem-12282222243D

 18 18  0     0  0  0  0  0  0999 V2000
   -2.2516    1.4213    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052    0.1703    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024   -0.0722    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173    0.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935   -1.3575    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592   -1.1778    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7993    0.2529   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1163    0.7780   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381   -0.8689   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990    1.9360    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058   -2.3166    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685   -1.8955    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8210    0.1087   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687    1.7286   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    0.9403    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7186   -1.4823   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8448   -0.4406   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7204   -1.4813    0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
523057

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.15
11 0.15
12 0.15
2 0.05
3 -0.09
4 -0.3
5 -0.15
6 -0.3
7 0.6
8 0.26
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 cation
5 2 3 4 5 6 rings

> <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>
0007FB3100000001

> <PUBCHEM_MMFF94_ENERGY>
9.1637

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18336820995939391281
12897270 3 18411415137638302551
12932764 1 17604431765071104451
14325111 11 18410575089232417760
14390081 3 18413669101830895656
16945 1 18338516459864817350
19973954 147 18338801108922664493
21040471 1 18410575110754746498
23235685 24 18337104661154269776
23402655 69 18269258085836604357
23552423 10 18262802847909696351
2748010 2 18338518534318164791
29004967 10 18334299746862284219
5084963 1 18272937166852255841

> <PUBCHEM_SHAPE_MULTIPOLES>
174.37
4.15
1.4
0.6
0.05
0.11
0
-0.67
0
-0.13
0
0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
357.179

> <PUBCHEM_SHAPE_VOLUME>
103.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$