9208
  -OEChem-05042401403D

 16 17  0     0  0  0  0  0  0999 V2000
    1.2044    1.3568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3929    0.6784   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -0.7086    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338    0.6964    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295   -1.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    1.3873    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147   -1.3963    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263   -0.6755   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988    0.7139   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827   -0.6654   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628   -2.4742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771    2.4756    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532   -2.4814    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751   -1.2033   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3276    1.2769   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536   -1.1458   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  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 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9208

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.31
10 0.16
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.31
4 0.31
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 2 3 4 7 10 rings
6 3 4 5 6 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>
1

> <PUBCHEM_CONFORMER_ID>
000023F800000001

> <PUBCHEM_MMFF94_ENERGY>
29.0522

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.18

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9115387874625703503
12524768 44 18340491053978496559
12897270 3 18410573998062765903
14325111 11 18410855455870332133
16945 1 18410856555397621767
18185500 45 18339359785362416903
193761 8 15888559675640509479
19973954 147 18411141320277050661
21040471 1 18410573937975434624
23402655 69 18196354954519533093
23552423 10 18261114092591252622
241688 4 18408039602417943577
2748010 2 18410574002347157735
29004967 10 18334581260483196539
369184 2 16805318890230413211
5084963 1 18272650129945670403
528886 8 18411414003524317323

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.45
1.64
0.6
0.21
0.01
0
-0.02
0
-0.05
0
-0.03
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
429.659

> <PUBCHEM_SHAPE_VOLUME>
104.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$