59708
  -OEChem-04242409193D

 26 26  0     1  0  0  0  0  0999 V2000
   -1.6080    0.0129   -1.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869   -0.7536    0.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043    0.0188    0.0618 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -2.0416   -0.6127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702   -0.3064    1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318    0.3256   -0.4010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1787   -0.1961    1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618   -0.5715    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260   -0.1295   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522    1.6489    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419   -0.8530   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481    2.8456   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016    0.4157   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716    0.3866    2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353   -1.3296    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614    0.8421    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6038   -0.8294    2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898   -0.0575   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883   -1.6538    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413    1.8548   -0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074    1.5683    1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684    2.9618   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176    2.7413    0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    3.7635    0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273   -2.1033   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9063   -2.9039   -0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59708

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
4
32
34
24
13
9
36
17
39
19
40
16
15
3
5
26
29
25
20
35
14
33
27
37
23
30
18
12
38
31
11
28
8
7
21
6
10
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
11 0.57
2 -0.57
25 0.37
26 0.37
3 -0.66
4 -0.8
5 0.3
6 0.36
8 0.06
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 4 donor
5 3 5 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0000E93C00000001

> <PUBCHEM_MMFF94_ENERGY>
20.9374

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12326174 3 18335138734653911448
12423570 1 12411154406944778584
13898156 1 17131559439231218029
14817 1 10864306494830403285
16945 1 18271544034365099235
20379382 53 18191331422565974505
20711978 78 18337403728390864877
20711985 344 17831302696813175146
21061003 4 18336274461398597418
21922407 69 17985566651964787979
23211744 41 17462261832256004361
29004967 10 18410297973521074538
369184 2 16199865072991384363
430814 3 17483151462130251521
528862 383 18268156546150372696
81228 2 17976256829494043632

> <PUBCHEM_SHAPE_MULTIPOLES>
225.25
3.4
2
1.35
0.54
1.22
0.14
-0.87
-0.47
-1.67
0.15
0.9
-0.1
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
448.71

> <PUBCHEM_SHAPE_VOLUME>
134.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$