6387
 OpenBabel05082101303D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.7608    0.0001    0.0169 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742    0.0000    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713    1.2626    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440   -0.0103   -1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713   -1.2524    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254    2.1744    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672    1.2948    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2364    1.3002    1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1909   -0.8997   -1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973    0.8747   -2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -0.0143   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390   -1.2738    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672   -1.2867    0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218   -2.1707    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262    1.1501   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  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  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  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
M  END
>  <PUBCHEM_COMPOUND_CID>
6387

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.41
15 0.18
2 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
4 2 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <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>
000018F300000001

>  <PUBCHEM_MMFF94_ENERGY>
10.2503

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 17771072587830747224
21015797 1 16883059911369731255
24536 1 9403727051431867042
29004967 10 11210028426943306910
5943 1 13288927485870862863

>  <PUBCHEM_SHAPE_MULTIPOLES>
106.75
1.52
1.24
1.24
1.06
0.03
-0.45
0
0.01
-0.36
0.44
-0.35
-0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
175.518

>  <PUBCHEM_SHAPE_VOLUME>
76.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
