7460
 OpenBabel05082101303D

 26 26  0  0  1  0  0  0  0  0999 V2000
   -0.9244    0.3689   -0.8209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9365    0.3456    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787    1.5351   -0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481   -0.9770   -0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124   -0.7044    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306    0.0803    1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3727    1.1557    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984   -0.1171    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081   -1.1831   -0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0943   -0.5039    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675    0.5435   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4329    1.3230    0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    2.3664   -0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304    1.9312   -1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989   -1.8059   -1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331   -1.7287    0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141   -0.6094    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660   -0.5726   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -0.8970    1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    0.0851    2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097    0.8597    1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770    1.9617    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549   -2.1681   -0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    0.3649    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563   -0.9886    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -1.1985    1.5613 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  4  1  0  0  0  0
  1 11  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  2  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  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>
7460

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
2
4
3
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.14
10 0.14
15 0.15
22 0.15
23 0.15
3 0.14
4 -0.29
7 -0.29
8 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00001D2400000004

>  <PUBCHEM_MMFF94_ENERGY>
18.8104

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411419522483407079
10857977 72 18409162199368191842
12138202 97 17606946305319670405
12423570 1 12965137250130472772
13024252 1 16588579795325134574
137420 1 10741184428297772669
13839132 238 15194742111638729800
14993402 34 18341055210923028428
15557651 10 13254790209697686667
16945 1 18060135461698518343
20201158 50 17603301535837344818
20653085 51 13470115367536807226
21040471 1 17775011205868893558
21922407 69 17844274936718727761
2748010 2 17982446001852605070
29004967 10 18334298643140117504
369184 2 18040988514662250362
5084963 1 18131358496277660262
528862 383 18116154557126979724

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.71
1.32
1.17
0.18
0.22
0.32
-0.89
1.04
0.21
-0.29
-0.25
-0.02
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
409.032

>  <PUBCHEM_SHAPE_VOLUME>
121.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
