12587
 OpenBabel05082101303D

 20 19  0  0  0  0  0  0  0  0999 V2000
    1.5053    0.9585   -1.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0066   -0.0273    0.9235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264   -0.0247    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360   -1.2781    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543   -1.1198   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658    0.3962   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8405    1.1316    1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024   -0.0364   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -0.2631    1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793   -1.5380    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433   -2.1245    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279   -2.0535   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1280   -0.9266   -1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810    0.7627   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724   -0.4409   -1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964    1.2044   -0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154    0.8128    1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633    1.8410    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713    1.7265    0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    1.6671   -0.7645 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  7  1  0  0  0  0
  3  9  1  0  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  8  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>
12587

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

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

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
0000312B00000003

>  <PUBCHEM_MMFF94_ENERGY>
12.4133

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 16845563210635627397
137420 1 15684408708904764915
18185500 45 17914899729650814105
20096714 4 18187657924062996726
21040471 1 18271538515084262427
21922407 69 15142966246604832299
23235685 24 18340784675064574449
24536 1 18339378382502165291
29004967 10 11887661884122041615
5084963 1 18336551538112583863

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.63
1.27
1.13
0.05
0.05
0.2
-0.38
0.37
-0.11
-0.19
-0.01
-0.14
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
280.875

>  <PUBCHEM_SHAPE_VOLUME>
97.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
