31246
 OpenBabel05082101303D

 22 21  0  0  0  0  0  0  0  0999 V2000
   -0.0127    2.3450    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540    0.2926    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698    0.3142   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.1152    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.5987   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887   -0.6119    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9259   -1.4330    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9333   -1.4233   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8089   -0.2845    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030    0.9971    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262    1.0306   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8407   -0.2382   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824    0.0169   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608   -1.2814   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478   -0.0250    1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -1.3142    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7114   -0.7939    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750   -2.0620   -0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5566   -2.0869    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -0.7687   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632   -2.0783    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874   -2.0495   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  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
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31246

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
14
6
30
32
17
24
27
31
36
29
21
4
8
23
26
28
18
34
2
35
3
25
33
13
5
19
20
22
11
12
10
15
7
16

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
3 0.06
4 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 7 hydrophobe
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>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
00007A0E0000000E

>  <PUBCHEM_MMFF94_ENERGY>
1.537

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 18333455347881375550
18185500 45 18410856581125409423
20211469 16 18411421700121945094
20645477 70 18121490530481555495
20653085 51 9727056716265067814
20653091 64 18197787806483960377
20711978 78 18122330539725468391
20711985 344 18194105327167573121
20871998 184 18129942256639786502
21028194 46 9727633937951565727
21040471 1 17474107601271957588
23552333 60 17842854479491339385
23552423 10 18187651275617061822
23552449 11 18199184173376818297
29004967 10 18337665437917594929

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
4.01
1.92
0.75
0.01
0.83
0
-3.31
-0.01
-0.01
0
0
-0.03
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
281.842

>  <PUBCHEM_SHAPE_VOLUME>
104.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
