54568432
  -OEChem-05072401083D

 37 37  0     0  0  0  0  0  0999 V2000
   -1.2030   -1.0285   -0.8752 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393   -1.9720    0.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493   -1.3076   -1.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529   -1.1423   -1.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946    0.8475    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806    0.4569    0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3462    0.0285    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    1.2002    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231    0.4334   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3739    0.6079   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429    2.5066    0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290    1.3219   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579   -0.4025   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978    3.2208    0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.6285   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2454   -3.3820    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027   -4.0172    1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150    1.9125    0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    0.7364   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130    0.7023    1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535   -0.6271    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    0.1710    1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304   -1.0378    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7585    1.4928   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533    0.3108   -1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2228    2.9813    1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225    0.8908   -1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5644   -1.4652   -0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5873   -0.0957   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735   -0.2800    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239    4.2380    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903    3.1847   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709   -3.6437   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324   -3.7391   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345   -5.1066    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3685   -3.7491    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289   -3.6547    2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54568432

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.49
10 -0.01
11 -0.15
12 -0.15
14 -0.15
15 -0.15
16 0.28
2 -0.46
26 0.15
27 0.15
3 -0.65
31 0.15
32 0.15
4 -0.65
6 0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 3 acceptor
1 4 acceptor
4 5 6 7 9 hydrophobe
6 8 10 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0340A5F000000001

> <PUBCHEM_MMFF94_ENERGY>
18.3752

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.388

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17550124558030217553
10764073 3 16691954748808307866
107951 10 18266188244517723606
11036077 51 18336263440681671802
12592029 89 17906175044697081497
12788726 201 18410845577440569234
13941206 138 18262801735782296026
14022347 108 18120348090222197499
15422964 175 17617374421342149034
17859628 70 16606052525439905602
20645476 183 18335417924655461268
20871999 31 18341603828481308388
21524375 3 18055066558470769600
21665056 4 18335700494854120162
22224240 67 18199762366713227057
23366157 5 17326622401382780713
23402539 116 18130496440544403420
23419403 2 13822050231536115265
23557571 272 18198886184647072248
23559900 14 17703217426925788400
23598288 3 18340779250969240572
25147074 1 17194303895559026553
2748010 2 17913469509689014001
3759504 43 18261957349332562525
394222 165 17622167862801076945
43471831 8 18122056503685154185
4921388 177 18335709347187827734
559249 180 18197775506425865142
57003041 14 17682398405275092643
81228 2 18198323225676311761
9709674 26 18273218582496087606
9981440 41 18130503029572770710

> <PUBCHEM_SHAPE_MULTIPOLES>
336.09
6.69
4.41
1.26
15.59
3.88
0.08
-1.62
1.4
-5.26
-2.22
-0.61
0.74
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
656.812

> <PUBCHEM_SHAPE_VOLUME>
202.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$