527424
 OpenBabel05082101313D

 24 24  0  0  1  0  0  0  0  0999 V2000
    0.7721   -0.0767    0.5924 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0818   -1.3401    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622    1.1766    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080    0.1153   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051   -1.2285   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723   -0.0650   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637    1.1654    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684   -1.0318    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519    0.0372   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2476   -0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517   -0.2441    1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807   -2.1835    0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973   -1.6201   -0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669    2.1264    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389   -2.1473   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263    2.0939    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905   -1.3297    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264   -1.8992   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619   -0.7659   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0033   -0.9383   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7757    0.6946   -1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0416    0.4418    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046    1.3474   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7758    2.1024   -0.8441 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  1  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  2  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
527424

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.28
10 -0.3
14 0.15
15 0.15
16 0.15
2 0.14
23 0.15
24 0.15
3 -0.29
4 -0.28
5 -0.29
6 -0.14
7 -0.15
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 5 6 7 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>
00080C4000000002

>  <PUBCHEM_MMFF94_ENERGY>
19.2153

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18411696573712439858
11062470 55 12319734769629360019
12032990 46 18412267246381309315
12897270 3 18410860996509967420
14325111 11 18409449197841669717
15310529 11 17240754078021719385
15775835 57 18114468941303126396
16945 1 18412268319690272363
18619055 16 18410291440828214644
20201158 50 18201721734492114126
20645476 183 18115319993336342558
20653085 51 17530688709823085564
21040471 1 18412820287454502931
21293036 1 18411416258693364589
23235685 24 18411132537359054717
23402539 116 18130494258642293100
23402655 69 18125983990075996029
23463225 33 18338797814619464450
23552423 10 18334857229570510802
2748010 2 17981035629055472491
29004967 10 14979956969286832026
369184 2 18410857676341836072
5084963 1 18410854317819893976
528886 8 18410289246041800187
7364860 26 18343301496558004400

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.73
1.49
0.74
0.6
0.02
0
0.2
-0.8
-0.31
-0.03
-0.1
-0.09
-0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
411.906

>  <PUBCHEM_SHAPE_VOLUME>
120.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
