273
 OpenBabel05082101303D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.7171   -0.4743    0.0368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170    0.4743    0.0370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0004    1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677    1.0039    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677   -1.0040    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7547    0.2954   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547   -0.2950   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768    0.5431    1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765   -0.5441    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138    1.6854    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952    1.6409   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137   -1.6860    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -1.6407   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    1.0543   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638   -0.3408   -1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054   -1.0536   -1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    0.3415   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667   -1.2824    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830    0.0907    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666    1.2823    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829   -0.0910    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  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
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
273

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
16
8
13
10
5
17
2
14
9
7
6
12
3
11
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.99
18 0.36
19 0.36
2 -0.99
20 0.36
21 0.36
6 0.27
7 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 2 cation
1 2 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
0000011100000010

>  <PUBCHEM_MMFF94_ENERGY>
-1.2192

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 7997682069772803183
11062470 55 17275383200970188296
14390081 3 15213009470995189431
15310529 11 18196940078507647935
16714656 1 16950281818945911423
20096714 4 15719665562850764524
20211469 26 14692575377610045188
21040471 1 16081356501255895784
23552449 11 15338827711695439386
24536 1 18047739674991742421
29004967 10 15482672402720345966
5084963 1 17313100886530456655

>  <PUBCHEM_SHAPE_MULTIPOLES>
134.09
3.44
0.98
0.94
0
0
-0.05
0
0.6
0
-0.04
0
0
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
233.166

>  <PUBCHEM_SHAPE_VOLUME>
86.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
