61657
 OpenBabel05082101303D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.3058   -0.2522    0.5719 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272    0.6944    0.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697    0.2585   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009   -0.3783    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4440   -1.0807   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992   -1.4943   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5427    1.2624    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    0.9901   -0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871   -1.6858   -0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003   -2.4860   -0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6457    1.6790    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252    2.0823   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040    0.8240   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3663    1.9420   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735    0.6458   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525    1.1385   -0.5175 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  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 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>
61657

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.29
10 0.15
2 -0.28
3 -0.04
4 0.2
5 -0.15
6 -0.15
7 0.18
8 0.23
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 8 hydrophobe
5 2 3 4 5 6 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>
0000F0D900000002

>  <PUBCHEM_MMFF94_ENERGY>
3.917

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17060053804557373250
14325111 11 18410854339152286080
14390081 3 18340764931369063584
16714656 1 18342176725489010854
20645464 45 17488729194734616266
20653085 51 18336279989111158416
21040471 1 18270954657277542947
23552423 10 18336260163510900330
29004967 10 14779544560996729274
369184 2 15936679454280148050

>  <PUBCHEM_SHAPE_MULTIPOLES>
162.62
3.87
1.45
0.75
1.47
0.13
0
-1.73
0.25
-0.39
0.15
0.25
-0.02
-0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
313.634

>  <PUBCHEM_SHAPE_VOLUME>
102.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
