61945
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.8512   -1.1504    0.2391 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689   -0.8260    0.0290 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229    0.6381   -0.0187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3657    1.2182    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546    0.5200    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450    0.4961   -0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201    1.2391    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338   -1.4270   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086   -0.7080   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900    1.3868    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857    2.2096   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4554    1.0935   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520    0.3727   -1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426    2.3211    0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229   -2.5084   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2745   -1.1918   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1147   -0.7327    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  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  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61945

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.41
14 0.15
15 0.15
16 0.15
17 0.18
2 -0.62
3 -0.62
4 0.14
5 0.17
6 0.23
7 0.16
8 0.16
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
6 2 3 5 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>
2

>  <PUBCHEM_CONFORMER_ID>
0000F1F90000000D

>  <PUBCHEM_MMFF94_ENERGY>
25.0601

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339632421349069721
12897270 3 18409445877874154557
12932764 1 17458907033295622657
14128692 85 18413394215302108782
14325111 11 18410011048088440340
16945 1 18412546487547426800
19973954 147 18409732837471503973
20201158 50 18408882945327663507
21040471 1 18339078293485379368
23402655 69 18268695144409788141
23552423 10 18333454218188886535
2748010 2 18411417301980040388
29004967 10 18341894065064292897
5084963 1 18113056042875261373

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.1
4.04
1.58
0.65
1.41
0.12
0
0.74
-0.13
0.06
0.05
0.13
0
0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
350.845

>  <PUBCHEM_SHAPE_VOLUME>
109.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
