4685450
 OpenBabel05082101313D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -0.6158   -1.6534    0.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831    1.1530    0.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130    0.6689    0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4138   -0.7654    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032    0.6053   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8096   -1.1309   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149   -1.2646    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759    1.4926   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    0.2876   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -0.3848    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5770    0.9916   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235   -1.7761   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779   -1.2008   -1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -2.3338    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078    2.5644   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113   -0.7718    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213    1.6727   -0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4685450

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 -0.15
11 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.23
3 -0.57
4 0.08
5 0.08
6 0.34
7 -0.15
8 -0.15
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

>  <PUBCHEM_CONFORMER_ID>
00477E8A00000001

>  <PUBCHEM_MMFF94_ENERGY>
35.4128

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.335

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18411417353677909972
13380535 76 18411134761994196270
14325111 11 18410575106254180805
15775835 57 18410017649479541644
16945 1 18410289190318008030
17844478 74 17895203190236431197
19973954 147 18265616665800456670
21040471 1 18337953510138086952
21501502 16 18338514260947043910
23235685 24 18410851066413703652
23402655 69 18341601600010285085
23552423 10 18261954171156866886
23559900 14 18342185484177528556
241688 4 17475804147618644682
2748010 2 18266461103652394390
5084963 1 18272647905099844048
528886 8 18410851075082629746
53812653 166 18271238417509340096
63268167 104 18410857633387011968

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
4.13
1.62
0.61
1
0.14
-0.02
-0.58
0.01
-0.17
0
-0.01
0.02
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
453.538

>  <PUBCHEM_SHAPE_VOLUME>
113.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
