6287
 OpenBabel05082101303D

 19 18  0  0  1  0  0  0  0  0999 V2000
    2.3820   -0.5283   -0.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871    1.4976    0.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252   -1.8377    0.1147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770    0.1286    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147   -0.4647   -0.3424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5510   -0.6798    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785    1.5898   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975    0.2946   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1504    0.1434    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783   -0.4792   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926   -1.6817    0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253   -0.7830   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268   -0.1903    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610    1.7155   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849    1.9340    0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7898    2.2667    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294   -2.4366   -0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1922   -1.8736    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096   -0.0374    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  6  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
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6287

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
8
5
3
7
1
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
17 0.36
18 0.36
19 0.5
2 -0.57
3 -0.99
5 0.33
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0000188F00000008

>  <PUBCHEM_MMFF94_ENERGY>
12.4423

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410006641857942847
16714656 1 18338803436789430389
18185500 45 18196091032245459355
20096714 4 18412545400968225640
21040471 1 18266742565691520508
23552423 10 18261961760190051095
24536 1 18267852896489608161
29004967 10 18270122309879823842
5084963 1 18201721764345583225

>  <PUBCHEM_SHAPE_MULTIPOLES>
147.92
2.99
1.65
0.61
0.16
0.12
0.01
-0.11
-0.04
0.11
-0.02
0.06
0.01
0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
272.936

>  <PUBCHEM_SHAPE_VOLUME>
93.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
