614
 OpenBabel05082101303D

 17 17  0  0  1  0  0  0  0  0999 V2000
   -2.3519   -0.7732   -0.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926    1.0613    0.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022   -1.1189    0.3550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -0.2277   -0.5783 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8112    0.9939   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948    0.7301    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203   -0.7803    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3976    0.1146    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466   -0.7005   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    1.9549   -0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699    1.0404   -1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.1391   -0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8131    1.1820    1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763   -1.2295   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644   -1.1212    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449   -2.0954    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222   -0.5657    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  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
M  END
>  <PUBCHEM_COMPOUND_CID>
614

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
16 0.36
17 0.5
2 -0.57
3 -0.9
4 0.33
7 0.27
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
5 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
0000026600000003

>  <PUBCHEM_MMFF94_ENERGY>
6.7594

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.502

>  <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18410572902904108117
20096714 4 18413393141750273160
21040471 1 18262804102356294196
24536 1 17560522789743499485
29004967 10 17167867439310538344
5084963 1 18408320007926555404

>  <PUBCHEM_SHAPE_MULTIPOLES>
147.92
2.89
1.19
0.8
0.53
0.01
0.01
-0.19
-0.27
-0.2
-0.04
0.06
0.12
-0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
293.711

>  <PUBCHEM_SHAPE_VOLUME>
89.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
