103788
 OpenBabel05082101313D

 17 16  0  0  1  0  0  0  0  0999 V2000
   -1.7527   -0.4379   -0.2527 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305    0.9503   -1.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732   -0.7397    0.3754 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4221   -2.1080   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    0.3760   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    0.7827    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0291    1.1766    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115   -0.7044    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900   -2.1770   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2311   -2.9098    0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270   -2.2976    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082   -0.0833    0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752    1.5487    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804    1.1909    1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326    1.9576    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8096    1.1429    1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828    1.4441    0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  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  8  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  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
M  END
>  <PUBCHEM_COMPOUND_CID>
103788

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
7
4
1
17
5
18
19
16
11
6
13
3
9
2
15
10
12
8
14

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
2 -0.57
3 0.29
5 0.45
6 0.06
7 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 4 hydrophobe
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0001956C00000001

>  <PUBCHEM_MMFF94_ENERGY>
11.5903

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18341337695317247665
21040471 1 18338524143540100466
23211744 41 17703504518643451816
23552449 1 17550660458125873954
24536 1 18041292001652321193
29004967 10 17536616018231799027
5084963 1 17895185675101166427
5943 1 9531847020703144206

>  <PUBCHEM_SHAPE_MULTIPOLES>
142.04
2.47
1.78
0.92
0.57
0.89
-0.15
-1.03
0.44
-0.12
0.08
-0.13
-0.22
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
243.29

>  <PUBCHEM_SHAPE_VOLUME>
96.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
