66762
  -OEChem-05072422183D

 20 20  0     0  0  0  0  0  0999 V2000
    1.1109   -1.0615   -0.0796 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010    1.3360    0.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448    0.5751   -0.8090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097   -2.1063    0.1089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553    0.2837    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224    0.4241    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2204   -0.9300    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0361    1.3939    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8009    0.0950   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2759   -0.0100   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -0.4213    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319    1.3026    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338    2.3966    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701   -0.0864    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -0.8944   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630    0.8705   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8752   -0.2361   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891    1.3850   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334   -2.3103    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890   -2.1562   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66762

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 0.14
13 0.15
17 0.36
18 0.36
19 0.4
2 -0.62
20 0.4
3 -0.99
4 -0.9
5 -0.14
6 0.41
7 0.41
8 0.16
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
000104CA00000002

> <PUBCHEM_MMFF94_ENERGY>
36.6715

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.582

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9115279744634353112
14325111 11 18410295795861833617
14911166 2 18411984650238572244
15310529 11 16877942724303971672
16945 1 18411987948694314600
193761 8 17907299110584238480
21040471 1 18410857676347201856
21293036 1 18410573985204328829
23235685 24 18412825767853994952
23402655 69 18195231236477312181
23552423 10 18117281578130698892
2748010 2 18196939000687238184
29004967 10 18335149652176116649
5084963 1 18131067104290190945
528886 8 18411416172683359377

> <PUBCHEM_SHAPE_MULTIPOLES>
185.87
3.92
1.57
0.68
0.56
0.51
0.03
-0.54
0.72
-0.25
-0.09
-0.22
-0.06
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
379.614

> <PUBCHEM_SHAPE_VOLUME>
104

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$