110373
 OpenBabel05082101313D

 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.2743    0.6872    0.7079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222   -0.8220   -0.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587   -0.1353   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8848    1.0117   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890    1.1983   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0558   -0.1181    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9444   -1.5035    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -0.3183    0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595    1.9352   -0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109    0.7697   -1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075    2.2710   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348   -0.5520    1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322   -0.7013   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690    0.8953    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469   -1.7662    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210   -1.5791   -0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213   -2.2565   -0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6163   -0.6233    1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  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
M  END
>  <PUBCHEM_COMPOUND_CID>
110373

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
18 0.06
2 -0.57
3 -0.28
4 -0.29
5 0.42
6 0.14
7 0.14
8 0.66
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
3 3 6 7 hydrophobe

>  <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>
0001AF250000000B

>  <PUBCHEM_MMFF94_ENERGY>
11.5535

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340757200454207312
12897270 3 18334574637691014326
18185500 45 18413108389761079439
20201158 50 18187362134160969411
20653085 51 11242257303212973374
23552423 10 17970355819196242774
29004967 10 18259711094258281528
5084963 1 18342738524702348800

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.78
1.36
0.74
0.43
0.1
-0.01
0.77
-0.13
-0.01
0.12
-0.2
-0.01
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
280.591

>  <PUBCHEM_SHAPE_VOLUME>
96.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
