18539813
 OpenBabel05082101323D

 23 23  0  0  1  0  0  0  0  0999 V2000
    0.1240    1.4461    0.1221 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520   -0.9094   -0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517    0.2280   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814   -1.0740    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690   -1.7824    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172    0.2941    0.3736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5348   -0.0191   -1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909    0.8529    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967    0.9639   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   -1.7824    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246   -0.8529    1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299   -2.3779    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887   -2.4817   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184    0.0663    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8538    0.8995   -2.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   -0.4065   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418   -0.7513   -1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7839    1.7893    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480    0.1722    0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259    1.0638    1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596    1.1783   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038    1.8919    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    0.2897    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  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>
18539813

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.46
2 -0.56
3 0.23
5 0.28
6 0.51

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
011AE52500000002

>  <PUBCHEM_MMFF94_ENERGY>
24.0695

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16878810234968123969
12423570 1 16384496517342306429
13024252 1 14273999091643609248
16945 1 17980770337373114891
18185500 45 18128803171225322021
20653085 51 17346609615725723640
21040471 1 18410577313956859992
23235685 24 18409167727065188784
23552423 10 18267302028089370943
241688 4 17112974063548330906
24536 1 18410285921737119552
29004967 10 18261119521530200177
369184 2 16370997546610347488
5084963 1 17751069413193802728
528886 8 18411980264860711144

>  <PUBCHEM_SHAPE_MULTIPOLES>
183.2
3.14
1.65
1.01
0.99
0.4
0.31
-1.16
-0.01
0.18
-0.2
-0.51
0.01
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
338.521

>  <PUBCHEM_SHAPE_VOLUME>
116.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
