997
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.9714    1.0926   -0.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -1.3412   -0.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428   -1.4263    0.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820    0.6871    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063    1.3116    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394    1.1428   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294   -0.3529    1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    0.5984    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4441    0.5588   -1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342   -0.9369    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914   -0.4810   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6984   -0.8531   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363    2.3658    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253    1.2759    1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224    1.9509   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -0.6995    2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558    0.9135   -2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7641   -1.7419    1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9302   -0.9349   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235   -2.2830   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
997

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.15
11 -0.15
12 0.72
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.65
20 0.5
3 -0.57
4 -0.14
5 0.2
6 -0.15
7 -0.15
8 0.51
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 12 anion
6 4 6 7 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
000003E500000008

>  <PUBCHEM_MMFF94_ENERGY>
42.637

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.442

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17895458324083763575
12423570 1 13191430899597340129
12716758 59 17530962454074798355
12897270 3 18261109651605520711
12932764 1 17676773080274433371
13299463 15 18335699403810886837
15219456 202 18335138695809398889
15775835 57 18200874083861909103
16945 1 18130502058376807497
17357990 137 14996840979385007253
17844478 74 18187657928684959827
18534176 82 17604153717457080289
20201158 50 18408880741587213667
20361792 2 17203602670787933268
20653085 51 15213589931504006423
21501502 16 18337388245081469529
22802520 49 18114463336349517359
23402539 116 17677030447752718357
23552423 10 18336265634992721739
2748010 2 18408323293460427268
29004967 10 18343298197416498785
369184 2 17704353264621867881
5084963 1 18114475495396735490
63268167 104 18130786793212557754

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.35
4.4
1.46
1.05
0.67
0.08
-0.05
0.53
0.99
0.45
0.06
-0.38
-0.04
0.69

>  <PUBCHEM_SHAPE_SELFOVERLAP>
484.725

>  <PUBCHEM_SHAPE_VOLUME>
126.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
