4180364
 OpenBabel05082101313D

 24 24  0  0  1  0  0  0  0  0999 V2000
    0.7942    0.1300   -1.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929    0.1307    1.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410    1.7293    0.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382    1.7309   -0.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078   -1.6232   -0.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147   -1.6227    0.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730    0.3337    0.0855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3716    0.3353   -0.0854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5546   -0.3401   -1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553   -0.3412    1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910   -0.2329    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902   -0.2297   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156   -1.4288   -1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776   -0.1280   -2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146   -1.4298    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784   -0.1299    2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3169   -0.0551    0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733    0.2241   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160   -0.0502   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3718    0.2285    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430    2.0920   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2397    2.0944    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174   -1.9663   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264   -1.9601    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  3  1  1  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  4  1  6  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4180364

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
9
5
12
19
16
8
15
10
17
13
18
11
21
22
3
6
4
2
7
14

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 0.28
11 0.28
12 0.28
2 -0.56
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.56
8 0.56
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
6 1 2 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
003FC98C00000009

>  <PUBCHEM_MMFF94_ENERGY>
35.8803

>  <PUBCHEM_FEATURE_SELFOVERLAP>
55.923

>  <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18410568491888805731
12716758 59 18192989318459688753
12897270 3 18260259772230524507
15310529 11 18342454854860225796
16945 1 18410851062081663684
21293036 1 15213308542305413191
23552423 10 18040435503263216923
29004967 10 18341889663186986170
369184 2 18272649017501589834
5084963 1 18131628984712158073

>  <PUBCHEM_SHAPE_MULTIPOLES>
211.74
3.9
1.4
1.07
0.01
0.14
0
-1.35
0
0
0
0
-0.04
0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
424.742

>  <PUBCHEM_SHAPE_VOLUME>
122.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
