15394
 OpenBabel05082101303D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0310    1.9086    0.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272   -0.1401   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513   -1.1470    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217    0.6870   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326   -0.0844    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551   -1.2241   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8554   -0.6077   -1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9376    0.5623   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -0.6682    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867   -1.5865    0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508   -1.9679    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750    0.3471    1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614   -1.7464    0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798   -1.6711   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15394

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
12 0.15
13 0.15
14 0.15
2 0.06
4 0.49
5 -0.14
6 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00003C2200000005

>  <PUBCHEM_MMFF94_ENERGY>
9.0375

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295289430280697591
16714656 1 18124897667216151478
18185500 45 18409732875968142450
20096714 4 17622173781181510277
21040471 1 17402055491748809756
23552333 60 17769666621939313595
29004967 10 18261960750862180667
5943 1 10797038935967570185

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.61
1.99
1.63
0.73
0.08
0.54
-0.02
-1.02
0.06
-0.03
0.07
0.07
-0.08
-0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
211.833

>  <PUBCHEM_SHAPE_VOLUME>
75.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
