857
 OpenBabel05082101303D

 22 21  0  0  1  0  0  0  0  0999 V2000
    2.6970    0.0864   -1.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516    0.4067    1.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -1.5518   -0.3004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349    0.4216    0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255    0.6405    0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145   -0.1056   -0.3505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4256   -1.0552    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4373    1.0029   -0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587    0.1544    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751    0.9637    1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069    1.7160    0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018    0.3472    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759    0.2637   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262   -1.5900   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421   -1.5857    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014   -1.1062    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1472    2.0561   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820    0.4610   -1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5242    0.9491   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152   -1.8552   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027   -1.8796    0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283    0.2591   -0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  6  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
857

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
6
4
5
7
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
2 -0.57
20 0.36
21 0.36
22 0.5
3 -0.99
6 0.33
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 9 anion
3 4 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000035900000006

>  <PUBCHEM_MMFF94_ENERGY>
17.2171

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341894151216833619
12897270 3 18272651216704342925
12932741 1 18273494576292661873
12932764 1 17894634759519722377
14390081 3 18201995491460066585
15310529 11 17313107470694287401
21040471 1 18412825785128816098
23235685 24 18412271605604108337
23552423 10 17749952154750928811
29004967 10 17989210356126412393
369184 2 16008750208245713329
5084963 1 18339936981669520518

>  <PUBCHEM_SHAPE_MULTIPOLES>
168.5
4.06
1.16
1.02
0.61
0.28
-0.06
-0.47
0.23
-0.71
0.18
0.28
-0.12
0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
311.824

>  <PUBCHEM_SHAPE_VOLUME>
106.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
