439250
 OpenBabel05082101313D

 26 26  0  0  1  0  0  0  0  0999 V2000
    0.7196    0.0105   -0.3638 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0059   -1.2838    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644    1.2171    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801   -1.2387   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459    0.0737    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361    1.1718    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843   -0.0548   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453    0.0839   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9972    1.1448   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360   -1.1244    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093    0.1271   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748   -1.4423    1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4398   -2.1598   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785    2.1412   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892    1.2938    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915   -2.0565    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5928   -1.4244   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512    2.0955    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0588    1.0713    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0514   -0.6263    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9974   -0.1995   -1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    1.3981   -1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386    2.0115    0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710    0.9659   -0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8026   -1.1324    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097   -2.0173    0.8489 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  7  1  0  0  0  0
  1 11  1  6  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 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>
439250

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 -0.3
18 0.15
25 0.15
26 0.15
3 0.14
4 0.14
5 -0.28
6 -0.29
7 -0.28
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0006B3D200000002

>  <PUBCHEM_MMFF94_ENERGY>
10.1825

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18410006615734763298
10219947 1 18333453131794249781
11062470 55 18114181943008957317
12897270 3 18341618143723057980
12932764 1 18342455967135468604
14325111 11 18409730651327758621
14993402 34 18411140250930570453
15310529 11 17676483947502987013
15775835 57 18409172133696216796
16945 1 18059856164333517073
18619055 16 18408316687811399084
19026448 4 16805323288651444613
193761 8 17620471754477522757
20645476 183 18042139793515417534
20871998 184 17987804149595731367
21040471 1 18270684164484598850
21293036 1 18413107294676196949
23235685 24 18341892995870643709
23402539 116 17988348291876404589
23402655 69 18198044895560030949
23463225 33 18337670810937649298
23552423 10 18120372317811116485
2748010 2 17982163727927632789
29004967 10 16225767415242013468
369184 2 18259703393387064523
5084963 1 18200030629805375922
7364860 26 18343302553167321502

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
5.01
1.48
0.71
0.63
0.05
0.01
-0.28
-0.1
-0.32
0.06
-0.12
0
-0.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
404.893

>  <PUBCHEM_SHAPE_VOLUME>
122.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
