15560285
 OpenBabel05082101323D

 39 40  0  0  1  0  0  0  0  0999 V2000
    1.3177    0.7291   -0.6259 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9349    1.9475    0.2367 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7566   -0.6038   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226   -1.6794   -0.2706 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8304    0.4696   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317   -0.9961   -1.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124    2.4210   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556    0.1115    0.3467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5291    1.3892   -0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907   -0.8481    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    1.7655    1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105   -2.1275    1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286   -0.5972   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603   -1.8387    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7184   -0.1426   -1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    0.9051   -1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848    2.7789   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186    0.6276    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269    1.1194   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552   -2.5511   -0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7362   -1.1022   -2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -1.4090   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785    3.2182   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051    2.9031    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598    0.4054    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698    1.9562   -0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    1.1496   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654   -1.8631    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    0.9992    2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301    1.4966    1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951    2.7027    2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100   -2.6264    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374   -2.8390    1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620   -1.2857    1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703   -2.6949    0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904   -1.6885    1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3157   -2.1104    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6267   -0.6900   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486    0.7174   -1.6622 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  5  1  0  0  0  0
  1 16  1  6  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  6  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  6  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  1  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 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>
15560285

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
3
2
7
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 0.14
10 -0.29
13 -0.28
14 0.14
15 -0.3
28 0.15
3 -0.28
38 0.15
39 0.15
4 0.14
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 1 3 4 5 6 rings
7 1 2 3 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
00ED6E5D00000005

>  <PUBCHEM_MMFF94_ENERGY>
39.239

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.174

>  <PUBCHEM_SHAPE_FINGERPRINT>
12553582 1 18339648836872674587
12654215 9 18338228366475489453
15001771 113 18048602521300383478
15375462 189 18337125474703008075
15490181 8 17187841459382228548
161256 15 18342453772370477932
16945 1 18261125053574534916
20201158 50 18335702762517594815
20645477 70 18200590419037511615
21501502 16 18337111142260185869
22721475 48 18411986836287196453
2334 1 18410577245084454325
23419403 2 17759193546109320644
23557571 272 17985820437503807634
23559900 14 17981037523711576150
2748010 2 17905898332770263452
5493415 88 18410293614050115274
58554843 112 18338226176004972371
6338986 31 18266446633881590127
7364860 26 17987797547977347728
81228 2 17839185112536111537

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.18
2.53
1.18
3.2
0.51
-0.27
-2.62
1.02
-0.59
-0.71
-0.37
0.08
0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
629.591

>  <PUBCHEM_SHAPE_VOLUME>
175.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
