11129
 OpenBabel05082101303D

 26 27  0  0  1  0  0  0  0  0999 V2000
   -1.4982    0.1993   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329   -1.0881    0.2797 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6480    0.1724    1.0943 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2964   -1.6339   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945    0.8474    1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297    0.8849   -1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738    0.3814   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669   -1.1833   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976    0.3117    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5271    1.1081   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4553   -1.8703    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552    0.2375    2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1731   -1.4311   -1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2648   -2.7293   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132    0.6968    2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    1.9290    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755    0.6358   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658    0.6808   -2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536    1.9708   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3689   -0.1102    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295    1.4443    0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915   -0.0458   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426   -1.5232   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811   -1.6581    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    2.1838   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306    0.7020   -1.2669 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  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11129

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
1
5
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.19
10 -0.3
11 0.1
12 0.1
2 -0.19
25 0.15
26 0.15
3 -0.19
4 0.09
5 0.23
6 0.09
7 0.09
8 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

>  <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>
00002B7900000001

>  <PUBCHEM_MMFF94_ENERGY>
29.2413

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16878237415174666001
12423570 1 11340459724612543603
13024252 1 14997112743693849284
15557651 10 18188478168290504313
15775835 57 18261961863738888164
16945 1 18271807964252712667
18185500 45 17631445657621891354
20653085 51 17970926659263179860
21040471 1 18270954751787909538
23235685 24 18413103983024439440
23552423 10 17984994699659836679
241688 4 17188701840321846938
2748010 2 17698435860312741584
29004967 10 17987510425261249627
369184 2 16009302227296356784
5084963 1 18262226733907600843
528886 8 18411134757567171864

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.18
1.45
1.12
0.53
0.45
0
-0.89
-0.37
-0.47
-0.21
0.08
-0.27
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
422.706

>  <PUBCHEM_SHAPE_VOLUME>
120.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
