113204
 OpenBabel05082101313D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.4554   -0.3661   -0.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460   -1.3003   -0.0853 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    1.2874    0.1650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -0.5665    0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827   -0.2779    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3341    0.9931    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099   -1.0058   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926    0.9710   -0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3268    0.2651   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770   -1.6124    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9000    0.0505    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312    1.8214    0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959   -1.8267   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153    1.1347   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555    1.7005    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668    1.1271   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427    0.5009   -0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
113204

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
8
7
2
3
6
4
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
12 0.15
13 0.15
17 0.15
2 -0.62
3 -0.62
4 0.42
5 0.17
6 0.16
7 0.16
8 0.28
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 2 3 5 6 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
0001BA3400000008

>  <PUBCHEM_MMFF94_ENERGY>
28.7142

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18411695508813692965
14390081 3 18187361030391102757
19973954 147 18187651331409711621
20653085 51 16372159644596441718
21040471 1 18196373838904631408
23402655 69 18269262496651927221
29004967 10 18343027687464817074
5084963 1 18263652916463460379

>  <PUBCHEM_SHAPE_MULTIPOLES>
169.38
3.45
1.32
0.84
0.96
0.08
-0.02
0.3
0.83
-0.23
0.01
0.23
0.03
0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
342.739

>  <PUBCHEM_SHAPE_VOLUME>
99.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
