175366
 OpenBabel05082101313D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.7544   -1.1002    0.5860 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067    1.1932   -0.4232 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858   -1.4137    0.4706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307    1.7559   -0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542    0.7597   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -0.5207    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9555    1.7764    0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    0.3001   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -0.9804    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367   -1.7702   -1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856    2.7556   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245    1.5520   -1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698    1.2257    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    2.8111    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524    1.5064    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008    0.6475   -0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321   -1.6974    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2499   -2.1747   -0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550   -2.5722   -1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199   -0.9832   -1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  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
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
175366

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
12
13
6
5
4
2
9
8
11
10
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.33
10 0.23
16 0.15
17 0.15
2 -0.62
3 -0.62
4 0.14
5 0.17
6 0.41
8 0.16
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
1 7 hydrophobe
6 2 3 5 6 8 9 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>
0002AD060000000C

>  <PUBCHEM_MMFF94_ENERGY>
34.6683

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18334019423205860556
12423570 1 12887954686355874193
16945 1 18410015433270921272
18185500 45 18195814200234111499
20871998 184 18342185414476804559
21040471 1 18119813499880016904
23552423 10 18187090554804447142
241688 4 18334011696296165072
2748010 2 18335988588417443596

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.68
3.26
2.19
0.88
0.6
0.38
-0.05
-0.69
-0.16
-1.25
-0.1
-0.38
-0.13
-0.63

>  <PUBCHEM_SHAPE_SELFOVERLAP>
388.781

>  <PUBCHEM_SHAPE_VOLUME>
123.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
