31492
 OpenBabel05082101303D

 19 19  0  0  1  0  0  0  0  0999 V2000
    0.7649    0.9813   -0.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -1.3075   -0.0195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    0.8541   -0.4503 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3083   -0.3161   -0.3828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7974   -0.5988   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932    1.7841    0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225   -0.2090    0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451   -1.1880    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568    1.0688   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -0.6454   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976    1.5385    1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287    2.8196    0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743    1.7256    0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899   -1.1768    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039    0.5153    0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8462    0.1442    1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   -2.2774    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298   -0.9168   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -0.7988    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  6  0  0  0
  4  7  1  0  0  0  0
  4 10  1  6  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31492

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
2 -0.7
3 0.34
4 0.53
5 0.33
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
5 1 2 3 4 5 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00007B0400000002

>  <PUBCHEM_MMFF94_ENERGY>
10.9271

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.252

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 11192068656075221062
18185500 45 18193842780038038695
20653091 64 17829900080732436475
21040471 1 17978519632612748220
23552333 60 17969227900406669425
23552423 10 18042129773741882870
29004967 10 17459472328253675931

>  <PUBCHEM_SHAPE_MULTIPOLES>
153.79
2.52
1.64
0.82
0.66
0.41
0.04
-0.58
0.58
-0.83
0.19
0.12
0.13
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
300.576

>  <PUBCHEM_SHAPE_VOLUME>
95

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
