21574
 OpenBabel05082101303D

 28 27  0  0  1  0  0  0  0  0999 V2000
   -3.6419   -0.4535   -0.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827   -0.2210   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -0.5671    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    0.6164    0.6244 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9816   -0.1143   -1.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    1.1370    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737   -1.2932    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463    0.1014    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964    1.5386   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062   -0.7443   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045   -1.2069   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242   -1.1944    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1728    1.1986    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504    0.6700   -2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0106    0.1107   -1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025   -1.0596   -2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380    2.0127    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005    1.1641    1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714    1.2850    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -1.0619    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133   -2.2748    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669   -1.3784    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8847   -0.5122    1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6106    0.9432    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564    0.9714   -1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093    2.2550   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742    2.1458   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127   -1.7064   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  1  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 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21574

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
10 0.45
28 0.06
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 9 hydrophobe
4 2 3 4 8 hydrophobe
4 2 5 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000544600000003

>  <PUBCHEM_MMFF94_ENERGY>
28.4652

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.519

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16056878031132244179
11062470 55 18186795911431665641
12897270 3 18260832600487374827
12932741 1 15141263030200139808
12932764 1 18340219504623649809
14390081 3 13623535700774656303
20201158 50 18334009514442053755
20645464 45 10952043442476159952
20653085 51 14273747239262009103
23235687 12 18060144202009752120
23552423 10 17604437288425447170
3248919 1 17060341781924776457
5084963 1 17895198753418955624
8030462 33 18114475478211468162

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.92
1.31
1.14
2.21
0.25
0.28
-1.51
0.48
-0.35
-0.03
-0.24
0.07
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
367.578

>  <PUBCHEM_SHAPE_VOLUME>
128.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
