3448
  -OEChem-04192418043D

 18 19  0     0  0  0  0  0  0999 V2000
   -0.8974    1.7369   -0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627   -1.4307    0.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059    0.2171    0.3285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300    0.8866   -0.0308 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660   -1.5735    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969   -0.4536    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708   -1.0599   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    0.8299   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573    1.2880   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533   -0.4407    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875   -2.0124    1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635   -2.3576   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130   -1.8130   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470   -0.9408   -1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8051    1.6655   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856    2.1148    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4494    0.4993    0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567    1.2924   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3448

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.11
10 0.62
17 0.36
18 0.37
2 -0.57
3 -0.9
4 -0.39
5 0.14
6 -0.12
7 0.27
8 -0.06
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
5 1 4 6 8 10 rings
6 3 5 6 7 8 9 rings

> <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>
00000D7800000001

> <PUBCHEM_MMFF94_ENERGY>
9.9936

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.533

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339350967757596234
12897270 3 18410573985220159502
16945 1 18265896860760875052
18185500 45 18192150391187987362
19973954 147 18411421687321094956
21040471 1 18049161060079798692
23552423 10 18261116265934349214
241688 4 18336549334852318592
2748010 2 18410574006636856788
29004967 10 18338238266232500058
369184 2 18261951856069228594
5084963 1 18272937149904508242

> <PUBCHEM_SHAPE_MULTIPOLES>
184.09
3.14
1.76
0.6
0.04
0.05
-0.01
-0.46
0.03
-0.08
-0.03
0.08
-0.02
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
391.243

> <PUBCHEM_SHAPE_VOLUME>
103

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$