77743
 OpenBabel05082101303D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -1.4099    0.0561   -0.7366 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.1069    0.3825 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537   -1.0938    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903   -0.5967    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286    0.0429   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8789    0.4845    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068   -1.9089   -0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354   -1.5117    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    0.1615    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212   -1.4429    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342    0.4473   -1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6910   -0.3522   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546    0.7140    1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    1.5972    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2971   -0.4066    0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344    0.9093   -0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319    1.2275    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
77743

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
10
15
12
18
13
17
19
14
5
16
2
11
6
9
7
4
3
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.46
13 0.36
14 0.36
2 -0.99
4 0.23
5 0.27
6 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 cation
1 2 donor
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
00012FAF0000000A

>  <PUBCHEM_MMFF94_ENERGY>
4.001

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17022914462334938993
14390081 3 18411980256613706633
20096714 4 18409445890579727782
21040471 1 18113903787915417838
5460574 1 11095878255340101583

>  <PUBCHEM_SHAPE_MULTIPOLES>
122.35
3.59
1.07
0.87
1.71
0.04
-0.08
-1.08
0.16
-0.44
0.13
0.06
-0.02
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
196.298

>  <PUBCHEM_SHAPE_VOLUME>
87

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
