94185
 OpenBabel05082101313D

 22 22  0  0  1  0  0  0  0  0999 V2000
    2.2907   -1.1651   -0.7321 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831   -0.0433    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   -0.0081    0.0966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0899   -0.0218    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823    1.2271   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306    1.1954    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333   -1.2190    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148    1.2156   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0174   -1.1990   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6581    0.0184   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098    0.7986    1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994   -0.9520    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -0.0295    0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    1.1818   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    2.1467   -0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1636    1.2887   -1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456    2.1365    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465   -2.1748    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5144    2.1633   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185   -2.1311   -0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127   -1.1218   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582    0.0340   -0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  1  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94185

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
4
9
10
6
3
7
5
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.15
17 0.15
18 0.15
19 0.15
2 0.14
20 0.15
21 0.4
22 0.15
3 0.28
4 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 4 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00016FE900000004

>  <PUBCHEM_MMFF94_ENERGY>
21.7358

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15815940570515900536
12716758 59 18342732975414659403
12897270 3 18340493386330237652
12932764 1 17203607116200118035
15310529 11 18202283627793611028
15775835 57 17458060447886216812
16945 1 18271518801484943657
19973954 147 18408609170926471924
20201158 50 17988639679569211894
20653085 51 18115035112392374509
20711985 344 16126715629689748640
21040471 1 18195511624225344777
23552423 10 18335698312768231643
2748010 2 17112966925370551027
29004967 10 15841546392424727650
369184 2 9079116639782545097
5084963 1 18341610356736243321

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.96
1.46
0.94
0.6
0.06
0.08
0.14
-1.03
-0.21
-0.17
0.33
0
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
404.993

>  <PUBCHEM_SHAPE_VOLUME>
116.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
