26049
 OpenBabel05082101303D

 26 27  0  0  1  0  0  0  0  0999 V2000
   -1.5391   -0.2170   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6265   -0.5239    0.9877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9324    0.9055    0.6303 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7438   -1.0832    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365    1.7665    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -0.4417   -1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001   -0.5052   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233   -0.1862    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378    1.0900   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480   -0.8048   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763   -0.9360    1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908    1.4682    1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457   -2.0319    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   -1.3337    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    2.5747    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537    2.2560   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7797   -0.2563   -2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057   -1.4920   -1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650    0.1764   -1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729    0.1697   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3714   -0.3782    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -1.5359   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800    1.6979   -0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053   -1.6657   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536   -1.1443    0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146   -0.1006   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  1  0  0  0
  3  5  1  0  0  0  0
  3 12  1  1  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
26049

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.19
10 0.14
11 0.1
12 0.1
2 -0.19
23 0.15
3 -0.19
4 0.23
5 0.23
6 0.09
7 0.09
8 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 6 7 hydrophobe
7 1 2 3 4 5 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
000065C100000002

>  <PUBCHEM_MMFF94_ENERGY>
24.9901

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11285184483440020937
12897270 3 17240477018187187895
13024252 1 17677064433865802696
14128692 85 18130219471035261095
16945 1 17749387074614722971
18185500 45 18272363213240068918
20653085 51 15213865879037148878
21040471 1 17827920946611582513
23552423 10 18334580135254447400
241688 4 18337673018677596216
2748010 2 17972047099865415786
29004967 10 18410571829130635761
369184 2 14979671048950515070
5084963 1 18201726128079861266
528886 8 18409162199405141339
68250623 7 17907586822011679635

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.47
1.39
1.07
0.41
0.54
-0.21
-1.13
-0.48
0.31
0.09
-0.26
-0.18
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
423.036

>  <PUBCHEM_SHAPE_VOLUME>
119.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
