88290
 OpenBabel05082101313D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.5770   -0.4088   -0.8999 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427   -1.0326    0.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647    0.0022    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416   -0.4569   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750    1.5182    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -0.7560    1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303   -0.1629   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729    1.2968   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -0.0013   -1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985   -1.5435   -0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729    2.0786   -0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551    1.8518    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743    1.8263    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988   -1.8414    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649   -0.4657    1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3050   -0.5408    2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749   -1.7336   -0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760    1.6223    0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607    1.9164   -0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457    1.4159   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  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
M  END
>  <PUBCHEM_COMPOUND_CID>
88290

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.41
17 0.18
2 -0.57
3 0.23
4 0.06
7 0.45
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
3 3 5 6 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>
3

>  <PUBCHEM_CONFORMER_ID>
000158E20000000B

>  <PUBCHEM_MMFF94_ENERGY>
21.2803

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18201152251782458037
12932741 1 17895201033930675174
14128692 85 16985736817309095607
21040471 1 17626679197353433980
21922407 69 16988018170397170402
23235687 12 17846505802735153005
23552333 60 17846210119911746591
23552423 10 18412543180433295023
24536 1 17968106342796210988
29004967 10 18264775535120790345
369184 2 18408887338825707427
5084963 1 17561367257676071526

>  <PUBCHEM_SHAPE_MULTIPOLES>
162.62
3.3
1.34
1.08
0.28
0.48
0.26
-0.35
-0.58
0.28
0.12
-0.57
-0.23
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
288.892

>  <PUBCHEM_SHAPE_VOLUME>
108.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
