518866
 OpenBabel05082101313D

 15 14  0  0  0  0  0  0  0  0999 V2000
   -0.1817   -2.0046   -0.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567    0.4574    1.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345   -0.6322   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149    0.1847    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5525   -0.0705   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    0.6653   -1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232    1.4000    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292   -0.7080   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381    0.2676   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387    1.7580   -1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973    0.3186   -2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703    1.6173    0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441    1.7165   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215    2.0096    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629   -2.4094   -0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
518866

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.53
15 0.45
2 -0.57
3 0.09
4 0.49
5 -0.29
6 0.06
7 0.14
8 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 acceptor
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
8

>  <PUBCHEM_CONFORMER_ID>
0007EAD200000002

>  <PUBCHEM_MMFF94_ENERGY>
12.596

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 15014941474956701391
16714656 1 18121240902064027367
20096714 4 18040444307888320556
21040471 1 18411417302101366021
24536 1 18042405738190825365
5084963 1 18343027674643166629
5943 1 10618064427586291186

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.25
1.5
0.95
0.38
0.61
0.1
-1.02
-0.18
0.33
-0.15
-0.5
-0.2
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
244.087

>  <PUBCHEM_SHAPE_VOLUME>
84.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
