35746207
  -OEChem-04252401073D

 34 36  0     0  0  0  0  0  0999 V2000
    1.6485   -0.7522   -1.7117 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2800    0.1812    2.1161 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971    1.2850   -2.5009 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8523   -5.0165    0.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939   -3.2297    1.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188   -0.1438    0.6861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -1.3610   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -0.7387   -0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544   -2.8718   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743    0.1146   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040    0.3509    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528   -0.7276   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342    0.6929   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0688    0.5541   -1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583    1.0519    1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2925    1.0865    1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490    1.6476   -1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7937    1.2454   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2477    1.4921    1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479   -3.6823    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655    2.4351    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    2.9962   -0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4801    3.3900    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -3.1116   -1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379   -3.1893   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715   -1.2874   -0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016    0.3650   -2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    1.2503    2.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7976    1.5943   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    2.0315    1.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882    2.7415    2.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3332    3.7394   -1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    4.4399    0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023   -5.5504    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 20  1  0  0  0  0
  4 34  1  0  0  0  0
  5 20  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  9 20  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 21 23  2  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
35746207

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
24
13
15
23
12
16
21
4
7
17
8
18
19
11
10
9
5
20
6
3
22
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.04
11 0.23
12 -0.18
13 0.03
14 -0.15
15 -0.15
16 0.19
17 0.19
18 -0.15
19 -0.15
2 -0.19
20 0.66
21 -0.15
22 -0.15
23 -0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.19
30 0.15
31 0.15
32 0.15
33 0.15
34 0.5
4 -0.65
5 -0.57
6 -0.57
7 -0.09
8 0.33
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 4 5 20 anion
5 1 6 8 10 11 rings
6 10 11 14 15 18 19 rings
6 13 16 17 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0221719F00000001

> <PUBCHEM_MMFF94_ENERGY>
55.5137

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.652

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17762099516317620573
10670039 82 17761778764815567116
11578080 2 11910302855884145223
121448 382 18270665524326703284
12156800 1 15254477676612444952
12173636 292 18341896251324459685
12788726 201 18192973014769575595
13134695 92 16968854468936204047
13140716 1 17979634868200002538
13149001 5 17617625076161500095
13294875 104 17838610068165884906
133893 2 17760349012423251775
13583140 156 17749100106776423672
13681431 1 17257650015318227019
14466204 15 17761770668394836914
14713325 29 18197791088318886022
14955137 171 16396915531353648768
1813 80 17546455934410195606
20510252 161 18341323478906900167
20600515 1 18049451640688351391
21033648 29 18340205198610462904
21120745 212 17760957394372074564
21304303 282 17906126855063663558
21524375 3 18270963414768665703
22907989 373 18127966619197617196
23175994 123 16462219263733448783
23419403 2 15475705884367590559
23557571 272 18126282176026046036
23559900 14 16957915527053056157
25 1 17773325543138373636
3187 122 17693352844049247136
350125 39 18338804394636209431
35225 105 18261667168399095291
469060 322 18334860545760023453
6086070 43 16242369706300525933
6442390 28 18268167404212721419
7288768 16 17988098715400483208
81228 2 18267594695825084831
9981440 41 18264472997709298289

> <PUBCHEM_SHAPE_MULTIPOLES>
445.91
6.49
4.66
1.77
7.96
5.73
0.12
-6.35
-0.43
-4.05
-0.97
-0.44
-0.37
0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
966.209

> <PUBCHEM_SHAPE_VOLUME>
246.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$