936
 OpenBabel05082101303D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.3577   -1.1514    0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143   -1.1892   -0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4441    1.1401   -0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -0.0112   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742    1.2066    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625   -1.1701   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645    1.2279    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484   -0.0664   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317    0.0136    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241    2.1687    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -2.1552   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096    2.1649    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5161   -0.0243    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255    2.0615   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593    1.1306    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
936

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.15
11 0.15
12 0.15
13 0.15
14 0.37
15 0.37
2 -0.62
3 -0.8
4 0.09
5 -0.15
6 0.16
7 -0.15
8 0.54
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 donor
6 2 4 5 6 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000003A800000002

>  <PUBCHEM_MMFF94_ENERGY>
25.6047

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18338232781770201159
14325111 11 18410855503310151204
14390081 3 18342453763827931761
16945 1 18410856572624957220
18185500 45 18339923710246995178
19973954 147 18409732876115699085
21040471 1 18266740366884555748
23402655 69 18268977718871778797
23552423 10 18333453144394276070
2748010 2 18411138038948410452
29004967 10 18409168809475769914
5084963 1 18271811288404399440

>  <PUBCHEM_SHAPE_MULTIPOLES>
169.38
3.44
1.48
0.59
0.9
0.02
0
0.06
0
-0.08
0
-0.03
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
353.856

>  <PUBCHEM_SHAPE_VOLUME>
95.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
