70639235
  -OEChem-04202401573D

 37 38  0     1  0  0  0  0  0999 V2000
   -3.8567   -0.9135    2.0299 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659   -2.2471    0.5054 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086   -1.1663    1.8066 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298   -0.3774   -0.8767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732   -2.3845   -0.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883    2.4459    0.9383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.5734    2.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776   -0.9299   -1.0637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9080    0.1610   -0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494    0.1060    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590   -1.5877   -2.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092    1.2347   -1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7922    1.1247    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8677   -1.0335    1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520    2.2535   -1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7936    2.1986   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612   -0.5301   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788   -1.2075   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7962    0.6082    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668   -1.0410   -0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0366    1.2356    0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0074   -0.4136   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423    0.7246    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    1.1660    1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0354   -1.7248   -0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590   -2.4282   -2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.9656   -2.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751   -0.8986   -3.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779    1.3036   -2.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5349    1.1036    1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514    3.0911   -2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5271    2.9924   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6753   -1.9265   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1588    2.1213    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8683   -0.8113   -1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1084    1.2126    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208    2.8125    1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6 24  1  0  0  0  0
  6 37  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  2  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70639235

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
29
38
14
46
11
36
45
61
42
53
17
32
8
48
35
5
23
18
15
62
44
57
2
13
49
26
55
3
51
6
25
33
20
27
19
28
4
47
12
16
9
24
31
41
43
50
37
7
52
59
54
10
30
22
56
40
39
21
60
58

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.34
10 -0.14
12 -0.15
13 -0.15
14 1.16
15 -0.15
16 -0.15
17 0.09
18 0.63
19 0.09
2 -0.34
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.63
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.5
4 -0.43
5 -0.57
6 -0.65
7 -0.57
8 0.42
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 6 7 24 anion
6 17 19 20 21 22 23 rings
6 9 10 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0435DE8300000001

> <PUBCHEM_MMFF94_ENERGY>
68.068

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18334006203312425295
104564 63 17487622918417648720
11552529 35 17531528805663833170
12236239 1 15985104089688036985
12553582 1 17132119043964317720
12633257 1 17312823757828963589
12670545 47 18335133202825795893
13583140 156 18410855443117546094
14251751 93 18341606061943111578
14341114 328 16660370264157282244
15238133 3 18120640349883134240
17349148 13 15841547474904224902
18186145 218 18060136566127690094
18219364 16 18131349713122287655
18981168 100 17345169272615235979
19862831 5 16773783788639058004
21033648 29 18272078392542305360
23493267 7 18114737131903870112
23559900 14 17751650848676495230
27216 239 18410569583211081629
350125 39 17773871085378308999
602551 16 17603309275806164618
6287921 2 18046632484058082028
7226269 152 18059280021084646856

> <PUBCHEM_SHAPE_MULTIPOLES>
448.61
9.06
2.29
1.9
5.88
0.1
0.13
2.36
-0.1
-0.9
-0.21
-1.64
-0.19
1.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
970.879

> <PUBCHEM_SHAPE_VOLUME>
246.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$