27460
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.5460   -0.7926   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988    1.5482    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073    0.4328   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5943    0.5093   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014   -0.8269    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5602    0.3229    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484    1.5825   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492   -0.8706    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350   -2.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498    0.2708   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295    1.0609   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    1.0615    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919    2.5712    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725   -1.4479    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3391   -0.7634    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731   -1.4486   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514   -2.3157    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516   -2.3155   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728   -2.9631   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207   -0.2424    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741    1.2808    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4197   -0.2406   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
27460

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.14
13 0.15
2 -0.62
3 0.17
4 0.14
5 0.17
6 0.17
7 0.16
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
6 1 2 3 5 6 7 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>
2

>  <PUBCHEM_CONFORMER_ID>
00006B4400000003

>  <PUBCHEM_MMFF94_ENERGY>
21.3966

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18409737261340572899
14325111 11 18410573967992927809
15310529 11 16515676711057570136
16945 1 18410575080405184292
193761 8 17906172102702427457
20645476 183 17750255697480719830
20871998 184 18201442531358028302
21040471 1 18410855434469322693
23235685 24 18412258411401284429
23402539 116 18272357638499223445
23402655 69 18122605182201255861
23552423 10 18116715312341238356
2748010 2 18194962078532460261
29004967 10 16343989104515503452
369184 2 18343579642407449032
5084963 1 18201153261010160096

>  <PUBCHEM_SHAPE_MULTIPOLES>
195.83
4.18
1.82
0.6
1.63
0.43
0
0.6
0
-0.53
0
0
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
396.315

>  <PUBCHEM_SHAPE_VOLUME>
115.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
