8092
 OpenBabel05082101303D

 25 24  0  0  0  0  0  0  0  0999 V2000
   -2.6081    1.1004   -0.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838   -1.0784    0.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3474    0.6679   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856   -0.8633   -0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964    1.2157    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -1.4065    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4077    0.6796    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440   -0.9954    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065   -0.6581    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4844   -0.2512    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9503    1.5894   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    1.1000   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284    0.9849   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426   -1.1982   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900   -1.2989   -0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480    2.3078    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    1.0122    1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8765   -1.1232    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949   -2.5024    0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4119   -0.3756    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    1.2307    1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021    0.7993   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5183    1.3036    0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4322    1.2075   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9116    2.6805   -0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  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
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  3  0  0  0  0
  9 10  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8092

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
13
10
3
12
5
9
1
4
8
6
7
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
10 0.83
11 0.28
2 -0.57
6 0.2
8 -0.2
9 -0.1

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 7 hydrophobe
5 3 4 5 6 8 hydrophobe

>  <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>
00001F9C0000000A

>  <PUBCHEM_MMFF94_ENERGY>
4.9796

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.226

>  <PUBCHEM_SHAPE_FINGERPRINT>
11715629 250 18410856542686819399
12006461 19 8070035475499305272
12162725 195 18186804728820143908
124424 183 13551458289784362431
12932764 1 18338813238005429335
14123255 352 18411131472376516004
14325111 11 18410014329585853335
14390081 3 18409452483449524591
14897335 6 18408881811339999487
15775835 57 18409450267103994528
170605 34 18412826914969095482
177051 138 8358249337448821417
18186145 218 18059591169146516070
20281475 54 10159713382074372860
20645477 56 18411142416005388065
20724930 31 8214144058310975300
20871999 31 16988549243709911231
22485316 2 10159710083613309976
22959321 54 18269275673326754465
230 275 18260553337693167238
23402539 116 18341320197515105814
23557571 272 18130513019275700199
305870 269 18260542303874977554
3248919 1 17168153350920121395
449060 23 10231763287978409566
548570 60 18413102862075138792
7364860 26 18267302028364164754
94968 8 10303807688019482412

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
7.98
1.64
0.81
1.42
0.17
0.1
3.78
-0.57
0.43
-0.06
-0.54
0.01
0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
398.751

>  <PUBCHEM_SHAPE_VOLUME>
134.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
