20350
 OpenBabel05082101303D

 22 22  0  0  1  0  0  0  0  0999 V2000
    2.5935   -0.7448   -0.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468    1.3251   -0.8470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411   -0.2300    0.8684 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0256    0.8951    1.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179    1.1877    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -1.5037    0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7514   -0.0488   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729   -1.2578   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430    0.2286   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630    0.1486   -0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670   -0.4447    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922    1.8163    1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064    0.6024    2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706    1.8260   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788    1.7667    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405   -2.0462    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347   -2.1844   -0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710   -2.1284   -0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476    0.8566   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8098    0.5446   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553   -0.7862   -1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253   -0.4652   -1.4997 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  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  1  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20350

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 0.14
18 0.15
2 -0.57
22 0.5
3 0.06
5 0.14
6 0.14
7 -0.28
8 -0.29
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 9 anion
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00004F7E00000004

>  <PUBCHEM_MMFF94_ENERGY>
7.0901

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.353

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10547614989547310891
12897270 3 18187362125570736117
15557651 10 15864065485725584046
15775835 57 17313101968725091500
16945 1 18335703806057556155
18185500 45 18195524787983563363
20653085 51 17458919235276624868
21040471 1 18264750199309275331
23552423 10 18194679263895549595
2748010 2 16248560643383684835
29004967 10 13614239261152636706
369184 2 9439126399096779095
5084963 1 18411697651801893917
528886 8 18113893857987764397

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.32
1.43
1.11
0.93
0.12
0.12
0.02
-1.55
-0.07
0.14
-0.18
-0.19
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
389.047

>  <PUBCHEM_SHAPE_VOLUME>
112.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
