7358
 OpenBabel05082101303D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.3161    1.9145    0.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331    0.0058    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943   -0.9088    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106   -0.7345    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326    1.1720   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482   -1.5896   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475    0.1406   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385    0.4334    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -1.6883    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334   -0.3550    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367   -1.2292   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303   -1.5276    0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780    0.8514   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025    1.8740   -0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606   -2.2089   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876   -0.8704   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3946   -2.2503   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309    0.7179    0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524    0.8336   -0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271   -0.4836   -0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    1.4436   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 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
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7358

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
21 0.4
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 6 hydrophobe
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>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00001CBE00000007

>  <PUBCHEM_MMFF94_ENERGY>
6.8473

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 12010484690160061440
16714656 1 18411141316108748907
18185500 45 18053106404074121550
20096714 4 17901106317704909728
21040471 1 18121496847839643488
23552423 10 18187368692824047634
23552449 1 18412541011812537424
24536 1 17386019359734706682
29004967 10 18118970427717007258
5943 1 11333476773598803907

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
2.68
1.76
0.79
1.69
0.83
0
-0.79
-0.27
-0.97
-0.17
-0.17
-0.11
-0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
240.223

>  <PUBCHEM_SHAPE_VOLUME>
92.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
