70751
  -OEChem-06042102363D

 17 17  0     0  0  0  0  0  0999 V2000
   -2.9726    0.6740   -0.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1189    0.0096   -0.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -1.0087   -0.0824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505   -2.1911    0.0759 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982    1.3480    0.0827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855    0.1957    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803   -0.9970    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393    0.4769    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169    1.3725    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026    0.1201   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4903    1.3741    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449   -0.3424    0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5284   -1.9169   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706    2.3520    0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559   -2.2213    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272   -3.0463   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -0.1506   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70751

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.84
13 0.37
14 0.06
15 0.4
16 0.4
17 0.4
2 -0.57
3 -0.54
4 -0.9
5 -0.66
6 -0.12
7 0.21
8 0.42
9 0.38

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
0001145F00000001

> <PUBCHEM_MMFF94_ENERGY>
24.6724

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.8

> <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410857655035999529
15310529 11 16950282897130499568
16945 1 18412269423639383240
21040471 1 18411138056101964280
23235685 24 18412826867323437728
23402655 69 18195512707164349757
23552423 10 18045504368095053898
2748010 2 18197221570880609324
29004967 10 18334868177204687241
5084963 1 18202843240657890921
528886 8 18339640049358842809

> <PUBCHEM_SHAPE_MULTIPOLES>
179.11
3.57
1.63
0.67
0.17
0.63
0.02
-0.69
0.58
-0.25
-0.07
-0.23
-0.06
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
368.61

> <PUBCHEM_SHAPE_VOLUME>
102.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
