78405
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.9493    0.9868   -0.4908 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532    0.6278    0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5683    0.4642   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690    0.2784    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6454   -0.9711   -0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -1.0200    0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817    1.2367   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6109   -1.3162    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819   -0.2866   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821    1.6644    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    0.0111    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147    1.1255   -1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    0.7699    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058   -1.6718    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455   -1.2654   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873   -1.0760   -1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105   -1.8088    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635    2.2672   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076   -2.3208    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -0.4655   -0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
78405

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
17 0.15
18 0.15
19 0.15
2 0.14
20 0.15
4 -0.14
6 -0.15
7 0.16
8 -0.15
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 5 hydrophobe
6 1 4 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
0001324500000004

>  <PUBCHEM_MMFF94_ENERGY>
16.3526

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18409164381269607082
12897270 3 18409453621831973628
15310529 11 18272653471667545148
16714656 1 18333730234393993793
16945 1 18260820518881436833
20201158 50 18201441354948328814
20653085 51 17677063355781779204
21040471 1 18189881050833347449
23552423 10 18259703406472627914
2748010 2 17829036964220494675
29004967 10 17418092156660734520
369184 2 9943528479214713564
5084963 1 18410293601138748672

>  <PUBCHEM_SHAPE_MULTIPOLES>
180.23
3.77
1.38
0.87
1.32
0.1
-0.04
0.45
0.95
-0.22
0.04
0.21
0.03
0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
361.752

>  <PUBCHEM_SHAPE_VOLUME>
105.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
