69460
 OpenBabel05082101303D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -1.1967    1.4081    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4469   -0.6548   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2714   -1.4827    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489    0.7239    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208   -0.7069    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.7023    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2439   -1.3923    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199    1.3907   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452   -0.6893    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7008   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671   -0.5460   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894   -1.1737   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963   -2.4035   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4468   -1.7649    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761    1.3228   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    0.6336    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1709    2.4200    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644   -2.4779    0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330    2.4773   -0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3896   -1.2256    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689    1.2501   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
69460

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.87
10 -0.15
17 0.4
18 0.15
19 0.15
20 0.15
21 0.15
3 0.14
4 0.37
5 -0.14
6 0.1
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00010F5400000001

>  <PUBCHEM_MMFF94_ENERGY>
27.8322

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.322

>  <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18339929216342483607
12897270 3 18410854412156180694
14128692 85 18342177764981749430
14325111 11 18410856563950827977
16945 1 18409730664064857010
17844478 74 17967544475554291481
18185500 45 18410009897052912354
19973954 147 18410296946881244994
21040471 1 18410294705098272536
23402655 69 18340472384483707045
23552423 10 18333733554287740566
241688 4 18335980865871261600
2748010 2 17762056940248519974
29004967 10 18334017219687157826
369184 2 18411417310686032419
5084963 1 18272649038955333987
528886 8 18410852183068180074
63268167 104 18410012100397483145
66348 1 18266459991092366787

>  <PUBCHEM_SHAPE_MULTIPOLES>
200.81
3.64
1.68
0.63
0.23
0.03
0
-0.05
-0.1
0
0.03
0.05
0.02
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
426.219

>  <PUBCHEM_SHAPE_VOLUME>
110

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
