5370101
 OpenBabel05082101313D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.0737    0.1870   -1.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445    0.0136    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511   -0.6115    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929   -0.6498    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076    1.5164   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0614   -0.0024   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899   -0.7256   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205   -0.0593   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505    0.3314    1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590   -1.6986    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986   -1.7361    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680   -0.4459   -0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557   -0.2815    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395    1.9600    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174    1.8229   -0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821    1.9586   -0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416    1.0778   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949   -1.8084    0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669   -0.0692    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854   -0.0745    2.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711    1.4213    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5370101

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.15
17 0.15
18 0.15
2 -0.28
3 -0.15
4 0.14
5 0.14
6 -0.15
7 -0.14
8 0.49
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
3 2 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0051F0F500000003

>  <PUBCHEM_MMFF94_ENERGY>
17.4217

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 15357697487428323378
11062470 55 14707206634591194967
12162725 195 17967253087281482156
12932764 1 17989202633685705671
14325111 11 18409730625505233295
14390081 3 18272365347849436017
18186145 218 17489873717250401858
190213 19 17967247594044632347
23048698 100 16660362588681205232
3248919 1 17822011995051334643

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
6.64
1.04
0.89
0.23
0.3
-0.03
0.34
-0.37
0.75
0
-0.83
0.08
0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
334.466

>  <PUBCHEM_SHAPE_VOLUME>
113.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
