7341
 OpenBabel05082101303D

 20 19  0  0  1  0  0  0  0  0999 V2000
    2.4241    0.7147   -0.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114   -1.3446    0.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263    0.3016   -0.0849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8730   -0.8000    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351   -0.3527    0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469    1.5425    0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8561    0.1585   -0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556   -0.2201   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060    0.5969   -1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011   -1.6314   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734   -1.2140    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401   -1.2137    0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4608    0.4106    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999    2.2873    0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187    1.2839    1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275    2.0332    0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036   -0.5797   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    1.0926   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304    0.3575   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431    0.3738   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  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 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7341

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
6
11
8
5
9
4
12
10
7
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
2 -0.57
20 0.5
3 0.06
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 6 hydrophobe
1 7 hydrophobe
3 1 2 8 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00001CAD00000006

>  <PUBCHEM_MMFF94_ENERGY>
6.0217

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18261399969993824908
14390081 3 16660638562089575181
15310529 11 17967535700688296263
20651381 32 18334570218438770063
20653085 51 16660938676987142621
21040471 1 18262234550764014234
23552333 60 18260547792842798634
23552423 10 18264779748383792650
23552449 11 17346301739579483985
29004967 10 18411423937720356538
5460574 1 10231763270788068815

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.75
1.26
0.87
1.04
0.23
0.05
-0.4
0.97
-0.43
-0.28
0.26
0.12
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
277.971

>  <PUBCHEM_SHAPE_VOLUME>
98.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
