641248
 OpenBabel01122615033D

 19 18  0  0  0  0  0  0  0  0999 V2000
    3.5204   -0.6283   -0.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1658   -0.2395    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387    0.7826    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160    0.3641   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.1916    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3233    0.0611   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6355   -0.5315   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733   -1.1090   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058   -0.6309    1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402    1.6452    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    1.1590   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616    1.2156    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    0.6997   -1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798   -0.1388    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301    0.3928   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6512   -0.8453    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8507   -1.4064   -0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4347    0.2010   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229   -0.8968    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
641248

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
21
7
14
17
4
10
20
1
18
15
12
19
6
3
5
16
13
9
11
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
14 0.15
15 0.15
19 0.4
3 0.14
4 0.28
5 -0.29
6 -0.29
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
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>
1

>  <PUBCHEM_CONFORMER_ID>
0009C8E000000002

>  <PUBCHEM_MMFF94_ENERGY>
0.1032

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18335420170833588813
12932764 1 16733254729340587401
14325111 11 18410012143304899424
14390081 3 11602814705491485759
21293036 1 17531249477969829164
5460574 1 9439405730826871193

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
6.06
0.81
0.67
0.13
0.03
0
-1.59
-0.44
0.09
0
-0.11
0.02
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
241.572

>  <PUBCHEM_SHAPE_VOLUME>
91.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$