6493
 OpenBabel05082101303D

 21 20  0  0  0  0  0  0  0  0999 V2000
    1.9177    0.0925   -0.5488 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851    0.0273   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1534    1.3028   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   -1.2846   -0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103   -0.0276    1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726    1.4604    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4401   -1.5709    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353    2.1733   -0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604    1.3547   -1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6114   -2.1228   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774   -1.2835   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -0.9116    1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2376   -0.0376    2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837    0.8355    1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018    1.1617    1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506    2.5200   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978    0.9424   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182   -1.0681   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458   -2.6417   -0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623   -1.3537    1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046   -0.6914   -0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  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  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  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
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6493

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
2 0.28
21 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 6 hydrophobe
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
0000195D00000008

>  <PUBCHEM_MMFF94_ENERGY>
16.4803

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 17693892609621225188
16714656 1 18410866468171546125
21040471 1 18267858376667521797
29004967 10 17760658357316184330
5943 1 11275592155062634880

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
1.8
1.78
1.05
0.7
1.13
0.39
-0.65
-0.07
0.19
-0.17
-0.3
-0.15
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
245.829

>  <PUBCHEM_SHAPE_VOLUME>
91.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
