79248
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.4587   -1.4042   -0.2556 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1195    1.2690   -1.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5949   -0.9788   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0392   -0.5680    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939    0.2219   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289    0.3444    1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    0.1185   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515    1.1170    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626    0.6181    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9516   -0.7380    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328   -1.5503    0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619   -1.6230   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6393   -1.4679    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4693   -0.0576   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710   -0.1222    2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794    0.5427    1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463    1.3112    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2584    2.1525    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981    1.2230    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220   -1.3694    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
79248

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
8
22
21
7
11
25
17
9
18
5
24
16
23
26
12
15
13
10
14
6
20
19
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.08
10 -0.11
18 0.15
19 0.15
2 -0.57
20 0.15
3 0.06
5 0.59
7 -0.05
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0001359000000008

>  <PUBCHEM_MMFF94_ENERGY>
13.7972

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18260829340522736214
10857977 72 17894348899597413865
12251169 10 18343023315298924931
12346645 44 18129382764393559624
12932764 1 18408035204439958622
14144814 61 18272652350559832939
14325111 11 18272368710750799914
14350558 41 14923939042052864178
14390081 3 10447930576649836175
15775835 57 18201158848883814554
16945 1 18334566967132741718
17834069 15 18270688554278980585
17844478 74 18187086130740309861
20201158 50 18335415759738905426
20279233 1 17894623764614415139
20281407 28 18040436585605642035
20711983 171 17131841953832594697
20711985 344 17024009489753289733
2748010 2 18193545667359593302
29004967 10 18260265265377541040
3248919 1 17632292380438570239
5084963 1 18339632430049767306

>  <PUBCHEM_SHAPE_MULTIPOLES>
203.78
5.19
1.34
0.92
1.51
0.14
0.04
0.1
1.56
-0.38
-0.08
0.45
-0.17
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
399.636

>  <PUBCHEM_SHAPE_VOLUME>
123.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
