6985
 OpenBabel05082101303D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.7873   -0.6518   -0.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546   -1.0108    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179    0.2051   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711    0.1505   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490   -1.0382    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1042    1.3937   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988    1.3664   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944   -2.2983    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732    0.2626   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621    0.1217    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670    1.4990    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9782   -1.9834    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875    2.3559   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0501    2.2991   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648   -2.5619   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460   -2.2513    0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -3.1247    0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435   -0.7898   -0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0269    0.1627    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819    0.9687   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    2.2412   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588    1.2192    0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154    1.9200    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6985

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
4
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.14
11 0.06
12 0.15
13 0.15
14 0.15
2 -0.14
3 0.09
4 -0.14
5 -0.15
6 -0.15
7 -0.15
8 0.14
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00001B4900000004

>  <PUBCHEM_MMFF94_ENERGY>
31.971

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335704957414765937
12032990 46 18409176519126935755
12897270 3 18409448051064283301
13380535 76 18269551801142560172
14325111 11 18411418431709601769
15775835 57 18343022219860640312
161256 15 18266181638572737255
16945 1 18338795619927898075
193761 8 17832986048936055989
20645476 183 17532106049389624110
20871998 184 17910399711984340846
21040471 1 18336830900192023846
21501502 16 18048316648182190217
23235685 24 18335697260727843981
23402655 69 18266158554258126205
23552423 10 18044661888558578511
23559900 14 18341901827225601596
2748010 2 18265339584496305015
369184 2 18272932747325724304
5084963 1 18272936003042790584
528886 8 18410569621607148843
53812653 166 18341608269450871873
6333449 129 18196647612846848120
7364860 26 18269551628985620458

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.42
1.9
0.66
0.99
0.63
0.01
-1.04
0.06
-0.59
0.12
-0.09
-0.02
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
457.246

>  <PUBCHEM_SHAPE_VOLUME>
127.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
