518937
 OpenBabel05082101313D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.4434    0.0606   -0.5319 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949    0.6486   -0.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1964   -0.5617   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174   -1.1823   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -0.9524    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659    0.0845    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566    1.0350   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2705    0.8678    1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -1.7881   -1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3822   -1.8484    0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   -1.8692    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2679    0.1332    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687    1.9907   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565    1.4632    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851    0.1317    1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172    1.5450    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
518937

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.46
11 0.15
12 0.15
13 0.15
2 -0.28
3 -0.04
4 0.41
5 -0.15
6 -0.15
7 -0.01
8 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
0007EB1900000007

>  <PUBCHEM_MMFF94_ENERGY>
7.2809

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 12391507585881682907
14390081 3 17846775238939710113
18185500 45 18337102475131947751
21040471 1 18272373074448187135
24536 1 18202003243791496951
29004967 10 16877940520906549552
5084963 1 18335975445717349471

>  <PUBCHEM_SHAPE_MULTIPOLES>
162.62
3.55
1.22
0.94
0.96
0.07
0.11
-0.7
0.36
0.05
0.04
0.26
-0.14
-0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
313.161

>  <PUBCHEM_SHAPE_VOLUME>
102

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
