137430
  -OEChem-12282221393D

 17 17  0     0  0  0  0  0  0999 V2000
    1.9604   -0.0003   -0.8293 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079    0.0000    0.1731 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3957    0.0004    1.0840 N   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1060    0.0001    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.2080    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.2079    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026   -0.0001   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744    1.2079   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745   -1.2080   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540    0.0001    0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    2.1557    0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459   -2.1555    0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438    2.1545   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437   -2.1547   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8136   -0.8799    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138    0.8809    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648   -0.0004   -0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
137430

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.5
10 0.14
11 0.15
12 0.15
13 0.15
14 0.15
2 0.69
3 -0.37
4 -0.14
5 -0.15
6 -0.15
7 0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 4 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>
1

> <PUBCHEM_CONFORMER_ID>
000218D600000001

> <PUBCHEM_MMFF94_ENERGY>
22.0992

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18412546522028542985
11769659 78 16153714279390779755
15310529 11 16660369215784055853
16945 1 18410584980605313223
20645464 45 17846497028343827118
20653085 51 14045453501098387730
21040471 1 18266754492857867293
23402655 69 18195234531002064845
23552423 10 17682408287941664685
2748010 2 18049735022645696527
369184 2 17917425415123267134
5084963 1 18198360484311401814

> <PUBCHEM_SHAPE_MULTIPOLES>
190.85
4.72
1.22
0.83
1.29
0
-0.07
0
-1.68
-0.41
0.1
0.37
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
395.168

> <PUBCHEM_SHAPE_VOLUME>
110

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$