9108
 OpenBabel05082101303D

 38 43  0  0  0  0  0  0  0  0999 V2000
    0.6976   -0.1582    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    0.1581    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918    0.8595    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917   -0.8596    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918   -1.5105    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    1.5105    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0858    0.5018    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859   -0.5018    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444   -0.8676   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444    0.8676   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354    2.1934    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354   -2.1933    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484   -1.8476   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484    1.8476    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -2.5126    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220    2.5126    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536    1.4367    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535   -1.4366    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961   -1.2552   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7961    1.2551   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935    1.0395   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4936   -1.0395   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8151   -0.3082   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8150    0.3082   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298    3.0294    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299   -3.0294    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351   -2.8999   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351    2.8999   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074   -3.5629    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074    3.5630    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641    2.5070    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641   -2.5069    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0691   -2.3091   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0690    2.3090   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2806    1.7878   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2806   -1.7878   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8539   -0.6235   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8539    0.6236   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  2  0  0  0  0
  5 15  1  0  0  0  0
  6 14  2  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  2  0  0  0  0
  8 10  1  0  0  0  0
  8 18  2  0  0  0  0
  9 13  1  0  0  0  0
  9 19  2  0  0  0  0
 10 14  1  0  0  0  0
 10 20  2  0  0  0  0
 11 16  2  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  1  0  0  0  0
 18 32  1  0  0  0  0
 19 23  1  0  0  0  0
 19 33  1  0  0  0  0
 20 24  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9108

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
6 1 2 3 6 11 16 rings
6 1 2 4 5 12 15 rings
6 1 3 5 7 9 13 rings
6 2 4 6 8 10 14 rings
6 7 9 17 19 21 23 rings
6 8 10 18 20 22 24 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
0000239400000001

>  <PUBCHEM_MMFF94_ENERGY>
93.5836

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.622

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18336818793502520152
10411042 1 17689999354891288675
10906281 52 18338537286134764459
10967382 1 18410573989467556418
1100329 8 18338799051501207610
11112241 14 16484136297093136048
11578080 2 16807558471210561551
11646440 116 18201446899645457481
11963148 33 18409161142844453059
12011746 2 18410855464423129270
12107183 9 17618221710962590450
12166972 35 17821732723951977604
12236239 1 18410856555344822277
12403259 415 18411689989496433041
12516196 113 18273493485360659745
12788726 201 17988938759617375960
12838862 33 18338779178709063220
13140716 1 18122626329516966185
13402501 40 18410855464423129104
13862211 1 18410570690948776682
14787075 74 18410009944281624427
14790565 3 18410860957707886897
15099037 51 18410293635503690391
15131766 46 16155694573537809276
15196674 1 18410573976561516549
15927050 60 17622724636671076164
1601671 61 18411699885058306785
17492 89 18193553364115801370
1813 80 17312822675871582676
18681886 176 18341044211327199488
19591789 44 18410854352037168426
200 152 18202562878293857761
20028762 73 18130502028666224903
20642791 178 18188505652282363733
21236236 1 18412545380010717681
21267235 1 18410864247747501846
21279426 13 18338516318099079631
21421861 104 17897723154590926667
21792934 111 18339064995923811568
23402539 116 18343014510441940519
23559900 14 18341325690583507904
3004659 81 18261112968079850444
3178227 256 18336278915828121547
335352 9 18410855477308031420
338550 245 18334860566570137636
34797466 226 16630249198875112480
34934 24 18410852200744070682
350125 39 18410575088984920181
3545911 37 18410293609686374773
3680242 22 18263079933651318746
4073 2 18041003980855730330
4214541 1 18410855447285724261
474229 33 18411418405839597255
5104073 3 18410575063188243376
5486654 2 18411422821313696140
59755656 215 18411142403215919358
6138700 20 18409731725222777786
9709674 26 18412270514904370598

>  <PUBCHEM_SHAPE_MULTIPOLES>
493.91
12.09
2.57
0.62
0
0
0
0
0
0
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1170.748

>  <PUBCHEM_SHAPE_VOLUME>
222.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
