643001
 OpenBabel05082101313D

 20 19  0  0  1  0  0  0  0  0999 V2000
    1.4028   -0.5482    0.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8672    1.2344   -0.8540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727    0.3408    0.7050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4442   -1.0226    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499    1.4727    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009   -1.3175   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749    0.4149    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228   -0.5746   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055    0.5013    1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8162   -1.8202    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3953   -1.0575    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428    1.4683   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557    1.4200    0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253    2.4446    0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290   -0.6268   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -2.3263   -1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828   -1.2791   -1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2357    0.3711    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791   -0.7728   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775   -1.3831    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  1  0  0  0
  4  6  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
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
643001

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.06
7 0.66
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 5 hydrophobe
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0009CFB900000002

>  <PUBCHEM_MMFF94_ENERGY>
8.4414

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17346310480117519032
137420 1 14303671801174065041
16714656 1 18118126866101467472
18185500 45 18053946439616138351
21040471 1 18124600781917927281
23552423 10 18261395606222603954
24536 1 17895756334404924081
29004967 10 17903919199171727267

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.01
1.52
0.92
1.9
0.1
-0.09
-0.73
-0.09
-0.82
-0.25
-0.17
-0.07
-0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
279.693

>  <PUBCHEM_SHAPE_VOLUME>
98.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
