7974
 OpenBabel05082101303D

 20 20  0  0  1  0  0  0  0  0999 V2000
    0.3536   -1.1997   -0.6052 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083    0.0525   -0.4423 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1983    1.2821   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259    1.2130    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -0.1159    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950   -1.2962    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114    0.0642    0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363    0.0921   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429    1.3530   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612    2.1998   -0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054    2.0423    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218    1.3283    1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5635   -0.1975    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2120   -0.1461   -0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615   -1.3812    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371   -2.2209    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716   -1.9960   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421    0.9588    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752    0.0623    1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738   -0.8067    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7974

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
17 0.36
2 0.27
6 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00001F2600000004

>  <PUBCHEM_MMFF94_ENERGY>
-3.6414

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 12794179641894141312
16714656 1 18337966639916408060
18185500 45 17975412734943603242
21040471 1 18266469697845205749
24536 1 18338812164173557853
29004967 10 14490473084293425624
5943 1 14600632187796597652

>  <PUBCHEM_SHAPE_MULTIPOLES>
139.08
2.05
1.48
0.87
0.26
0.03
0.04
-0.04
0.49
-0.31
-0.1
0.23
0.01
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
261.666

>  <PUBCHEM_SHAPE_VOLUME>
85.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
