521380
 OpenBabel05082101313D

 39 40  0  0  1  0  0  0  0  0999 V2000
    0.3200   -0.3806    0.6433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0561   -1.0725    0.7470 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2802    0.8839   -0.2511 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4551   -1.3165    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658   -0.0717    1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5739   -1.6438   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    1.6457   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446    1.7481    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828    1.3021    0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640   -0.5879   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8213    0.7516   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802   -2.3978   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587   -0.5274   -1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852    3.1102   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9935   -1.4436   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763   -0.0550    1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9587   -1.9070    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328    0.6298   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106   -1.8078   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5796   -2.1041    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571    0.0362    2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964   -0.4298    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574   -2.3712   -0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172    2.2007    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214    2.3860   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375    1.9512    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834    1.2437   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7396   -1.7354   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1071   -3.0135   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8138   -3.0750    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4006    0.3100   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3623   -0.9848   -2.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782   -0.2845   -2.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    3.7687   -0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606    3.5933   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918    3.0327   -1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9107   -2.1525   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211   -2.0086    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006   -0.8506   -0.2361 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 16  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  6  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
521380

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
8
7
4
2
6
5
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 -0.28
11 -0.29
14 0.14
15 0.14
26 0.15
27 0.15
3 0.14
4 0.14
5 0.14
7 0.14
8 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 6 12 13 hydrophobe
6 1 2 3 5 8 9 rings
6 1 3 4 7 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0007F4A400000007

>  <PUBCHEM_MMFF94_ENERGY>
44.2941

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.242

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17330550947696289589
10922523 26 18195818375279868414
10967382 1 17905891727252993522
11578080 2 17488158548105056785
13024252 1 17313394378841518307
13140716 1 18410581699007686824
13380535 76 17613158473034328425
14817 1 10295891998878838799
15001771 113 18340767168883254061
16945 1 18337951173501830720
19868273 325 18409449227727144744
20511035 2 17610916581546177528
20645476 183 17100625586175468998
20645477 70 17328004981784624895
20871998 184 18267033764432056313
21296965 12 17975138638895027261
21296965 67 18268142239862443799
21501502 16 18411425024837783584
21524375 3 17684084682328477433
22112679 90 18127710394285620753
2334 1 18265902538797311328
23388829 49 17981893252198773361
23402539 116 18271800177935960461
23419403 2 17112062950529482216
23526113 38 17825654827619753099
23559900 14 18054504700599824706
241688 4 18409726309026249353
25 1 17325484406626772372
257057 1 18339916142445956844
2748010 2 18337107994149241760
53812653 217 18264199219213319493
6338986 31 18197489825689630559
68419 9 17753582707722582666
69090 78 18269272352921155289
6992083 37 18270701812758452129
81228 2 18408036329600350481

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.72
2.79
1.07
4.12
1.2
-0.07
-2.49
-0.15
-1.35
-0.54
-0.73
-0.08
-0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
633.017

>  <PUBCHEM_SHAPE_VOLUME>
176

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
