602
 OpenBabel05082101303D

 13 12  0  0  1  0  0  0  0  0999 V2000
    1.6063   -0.7931    0.5221 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969    1.0853   -0.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974   -1.1486   -0.6734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853   -0.2511    0.3601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5597    0.9929    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392    0.1147    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974   -0.7509    1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    0.7338    0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718    1.6886    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    1.5316   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958   -1.9676   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796   -0.6863   -1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378   -0.5735    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  1  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
602

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
11 0.36
12 0.36
13 0.5
2 -0.57
3 -0.99
4 0.33
6 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 6 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
0000025A00000004

>  <PUBCHEM_MMFF94_ENERGY>
2.9127

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 11599423820163323914
16714656 1 17977393733001324182
20096714 4 18335718129778899385
21015797 1 9510644167148076840
21040471 1 17986963959444960377
24536 1 17895192267712487576
29004967 10 17241055279777965568
5943 1 9799148300241341307

>  <PUBCHEM_SHAPE_MULTIPOLES>
106.76
1.96
1.21
0.79
0.04
0.03
0.02
-0.14
-0.19
-0.21
0.19
0.02
0.02
-0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
193.455

>  <PUBCHEM_SHAPE_VOLUME>
69

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
