7567850
 OpenBabel05082101313D

 23 22  0  0  1  0  0  0  0  0999 V2000
    0.0579    2.4018   -0.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452    0.2995    0.4428 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6662   -0.4030   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190   -0.7282    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099    1.2137    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -1.2770   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4662    0.5924    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195   -0.7095   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489   -1.3896   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    0.9308    0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580   -0.9984   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185    0.3718   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823   -1.7161    1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3389   -0.9414    2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899   -0.3646    2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394   -1.6594   -1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016   -0.7063    0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518   -2.1387    0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077    1.2404    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8263   -1.3614   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7677   -0.7129   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1420   -1.7831   -1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -2.2260    0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  1  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7567850

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
19 0.15
2 0.06
20 0.15
5 0.49
7 -0.14
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 4 hydrophobe
1 6 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
007379EA00000015

>  <PUBCHEM_MMFF94_ENERGY>
25.814

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11255579973895316136
12716758 59 17765429851460411922
14128692 85 18201730599156699150
14390081 3 10665214952535488743
18185500 45 17969491615709357539
20645477 70 17977088382840135167
20653085 51 14274036432274118086
20711978 78 18055054717551636677
20711985 344 18195514909833147429
21040471 1 17473530361693388736
21061003 4 16629955530607606914
23211744 25 17822013154687093393
23552423 10 18261396619945662158
241688 4 18410857633418686585
29004967 10 18271806873225491914

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.56
1.84
0.98
0.4
0.93
-0.3
-2.57
0.85
0.2
0.21
-0.27
-0.21
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
333.07

>  <PUBCHEM_SHAPE_VOLUME>
113.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
