429065
 OpenBabel05082101313D

 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.1708    0.0024    0.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   -1.5417   -0.6349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466    0.0216    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491    1.2706   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1737   -0.6152    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    0.0384    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069    0.0918   -0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    0.7319   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6154   -0.8804   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    0.0401    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5354    1.3436   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3789    2.1662   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888    1.2702   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735    0.4991    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992   -0.3551   -1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261   -0.0057   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637    1.1509    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    1.5407   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
429065

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
14 0.15
15 0.15
2 -0.57
3 0.28
5 0.71
6 -0.14
7 -0.29
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00068C0900000003

>  <PUBCHEM_MMFF94_ENERGY>
10.7273

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 15482666866502356581
12932764 1 18340208595828542210
14128692 85 12319443420348756144
14325111 11 18411138026116288418
14390081 3 18259984855521318117
20653085 51 18335993016391764004
21040471 1 18343577443173359362
21293036 1 18060697316440664141
29004967 10 7853568019726136975

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
4.75
1.16
0.82
1.79
0.01
-0.01
-2.17
0.3
-0.41
0.28
-0.12
0.04
0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
280.355

>  <PUBCHEM_SHAPE_VOLUME>
97.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
