28875533
  -OEChem-04252400593D

 28 29  0     0  0  0  0  0  0999 V2000
    2.9330   -1.3718   -1.8158 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -1.4836    0.3910 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7504   -1.0266   -0.6522 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    0.5582   -0.6065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224   -2.1397    1.9012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -1.6446    1.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338    1.3488   -1.2466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065    0.9662    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950    0.5287   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620    0.5464   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014   -0.6303    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332    1.8075    1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040    0.9680    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088    2.2291    1.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774    1.8092    1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5405   -0.9696   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1271   -0.1511   -1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392    0.9866   -1.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948   -1.4932    1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113   -0.8381   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068   -0.1037   -1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347    2.1436    1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661    2.8839    2.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421    2.1405    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675   -1.8704   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0910   -0.3971   -1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532    1.6578   -2.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051   -2.7183    2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5 19  1  0  0  0  0
  5 28  1  0  0  0  0
  6 19  2  0  0  0  0
  7  9  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28875533

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
31
29
30
20
26
15
25
21
4
28
32
3
12
37
18
6
27
34
10
17
33
11
36
16
24
7
8
35
9
14
2
23
13
5
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.34
10 -0.15
11 0.09
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.16
19 0.63
2 -0.34
20 1.3
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.5
3 -0.34
4 -0.36
5 -0.65
6 -0.57
7 -0.62
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 5 6 19 anion
6 7 9 11 16 17 18 rings
6 8 10 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
01B89B0D00000001

> <PUBCHEM_MMFF94_ENERGY>
68.9265

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10871710 139 15953288294493549706
11137873 295 18273498974666090871
11370993 70 17894346679210540110
11582403 64 16540372945209929193
11640471 11 15140949682207886885
12186901 62 17240203244498146131
12202030 40 18265904742236814483
12363563 72 18060422378699460556
12553582 1 17774740722066888884
12707595 3 18201718457558381956
12788726 201 17913496727218522760
13296909 8 14045749192358916713
13538477 17 16444449360395199857
13544592 145 18408597080888991253
13583140 156 16698941299837773739
14341114 328 13398332612719806694
16945 1 17604416509822133305
1813 80 16773252742162050252
18186145 218 18335127683851135045
18915476 22 18056477498266992688
19049666 15 18338790208459275849
19868273 293 17022900155345195381
200 152 18060698377460986940
20361792 2 17489591164316267980
20645476 183 15864066585606516011
20645477 70 18130499837905160788
20832881 197 18270393885273512977
22802520 49 18261393420321711665
23493267 7 16515402954633021345
23526113 38 18339634646031625649
23557571 272 17533216611688788073
23559900 14 18261386780645371220
2748010 2 18117273868654067739
3323516 105 18340194267823040927
394222 165 15551328240894649969
4921388 177 17458071486047112867
5161694 15 18335414677565123189
6049 1 18190183566897130249
633830 44 18264183912588654909
7615 1 16056607615759734889
81228 2 17770508542982815384
90316 7 13254805654832853379
9709674 26 18263074586364059783

> <PUBCHEM_SHAPE_MULTIPOLES>
367.18
7.04
2.21
1.73
1.54
0.38
0.28
-3.03
-3.19
1.09
0.92
-0.96
-0.29
1.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
803.351

> <PUBCHEM_SHAPE_VOLUME>
199.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$