6429268
 OpenBabel05082101313D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.1448   -1.0408    0.0612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243    1.4475   -0.1925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915   -0.9321   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149    0.2901   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353    0.1166    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9587   -2.2111   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    1.3388   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3143    0.0355    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552    0.4158   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619    0.5399    0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438   -2.2602    0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259   -2.3156   -1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831   -3.0706   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    2.2736   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103    0.4749   -0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    0.5681    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439   -1.0050    0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992    0.4266   -1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2150    0.6370    0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765    0.5466    1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 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>
6429268

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.62
10 -0.3
14 0.15
18 0.15
19 0.15
2 -0.62
20 0.15
3 0.17
4 0.34
5 0.17
6 0.14
7 0.16
8 0.14
9 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
6 1 2 3 4 5 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>
1

>  <PUBCHEM_CONFORMER_ID>
00621A5400000002

>  <PUBCHEM_MMFF94_ENERGY>
29.5047

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18336830801386787473
14325111 11 18410855455991625449
15310529 11 16660636332859259900
16945 1 18409442583534044172
193761 8 17905889532319171796
20871998 184 18128820926509808926
21040471 1 18411136960901108533
21501502 16 18121780788127582036
23235685 24 18413384324040022176
23402655 69 18122886657030247501
23552423 10 17971468752665143836
2748010 2 18194679508550144236
29004967 10 18187932733366638481
5084963 1 18272925038154827085
528886 8 18411975845386680281
68250623 7 18046916149451594070

>  <PUBCHEM_SHAPE_MULTIPOLES>
195.83
4.12
1.71
0.67
0.39
0.75
-0.02
-0.8
-0.69
-0.36
0.07
-0.15
-0.03
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
400.811

>  <PUBCHEM_SHAPE_VOLUME>
113.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
