16759321
  -OEChem-04242421543D

 47 49  0     1  0  0  0  0  0999 V2000
   -0.6176   -2.9338   -0.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686   -2.3450   -0.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348    0.7322    2.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489   -2.3697   -0.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9334    1.0364    2.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136   -0.7287    1.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0767   -0.6999   -0.3196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914    0.1905    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3184    1.2611    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3938   -0.0251   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042    0.4082   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989   -0.4773   -0.4384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4460    1.6678   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781    0.9112   -0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290    1.9612   -0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823   -0.7828    0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5919   -2.0167   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411    1.1698   -1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294    3.2612   -1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    0.4316    1.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944   -1.2604    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927    2.4647   -1.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884    3.5101   -1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476   -4.2907   -0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    1.8520    2.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181   -2.9278   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486   -0.3363    1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530    1.4205    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1277    2.1472   -0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1631    0.0085   -1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1839   -0.7190   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339   -1.1511   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472    2.5348    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5974   -1.6102    1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582    0.3673   -1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661    4.0879   -0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3717    2.6579   -2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624    4.5191   -1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845   -4.6622    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647   -4.3649   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707   -4.8969   -1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6623    1.9986    2.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279    2.7585    2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906    1.6499    3.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400   -3.8017   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556   -3.2472    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068   -2.1992   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 24  1  0  0  0  0
  2 17  2  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 34  1  0  0  0  0
 18 22  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  1  0  0  0  0
 19 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16759321

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
16
15
10
13
3
5
6
12
4
7
17
2
14
11
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.43
10 -0.2
11 0.07
12 0.44
13 -0.18
14 -0.14
15 0.03
16 0.12
17 0.78
18 -0.15
19 -0.15
2 -0.57
20 0.66
21 0.66
22 -0.15
23 -0.15
24 0.28
25 0.28
26 0.28
27 0.1
28 0.1
29 0.1
3 -0.43
30 0.1
31 0.1
33 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.43
5 -0.57
6 -0.57
7 -0.47
8 -0.06
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 16 anion
1 2 acceptor
1 5 acceptor
1 6 acceptor
6 14 15 18 19 22 23 rings
6 7 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
00FFBA1900000001

> <PUBCHEM_MMFF94_ENERGY>
87.0552

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17187847515766572960
10863032 1 17969234489166206233
11578080 2 16336978833209863905
12035759 4 18266484099081559244
12788726 201 17607251952652033858
12930653 34 17483364784481182602
13009979 54 18199484176974572897
13140716 1 18413111645615685419
133893 2 16446969496532542412
14115302 16 18343867714205980659
14178342 30 18123452037037995122
14817 1 10804500067413636832
15238133 3 17701557125544583321
16945 1 18197752497515764936
17980427 23 17755831432582718760
1813 80 18187638051412790106
20600515 1 18271249309229612452
20739085 24 18119274799497039405
21033648 29 18126821864521462785
21330990 113 17979635628388147281
22112679 90 17972299966059939693
229495 10 17829929694515969171
23352939 185 18267314140424705364
23419403 2 17699541685822413640
2748010 2 18046602543666579149
404807 78 14287774082734816666
9981440 41 16963802784296278836

> <PUBCHEM_SHAPE_MULTIPOLES>
494.87
5.42
4.44
1.99
3.12
2.02
1.54
1.63
-0.38
-1.67
-2.68
-0.84
-1.35
-1.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
1061.349

> <PUBCHEM_SHAPE_VOLUME>
270.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$