59924558
  -OEChem-04202400303D

 54 54  0     1  0  0  0  0  0999 V2000
   -4.9291    2.5927    0.1722 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100    3.5434    0.2550 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.7702    2.7748   -1.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6977    2.4412    1.4168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674   -0.8628    0.3787 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750   -0.8420   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112   -1.9012    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7658    0.1953   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -1.8093   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8314   -2.8483    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2013    0.2214    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279   -2.7815   -0.5198 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7706   -0.6347    1.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300    1.3066   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046   -1.4328   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1225   -3.9047    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4734    1.3102    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441   -0.6733   -1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1871   -0.9538    0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3076    2.3651   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8656    0.5651   -1.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086    0.2847    1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1479    1.0440   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3143   -1.8515    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940   -0.9960   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268    0.1519   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379   -2.9000    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -1.7656    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    1.1887   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951    0.0012   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521   -0.7976   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610   -1.9654   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -3.8500   -0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123   -2.7162    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2113    0.4257    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6665   -0.7596    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946   -2.9693   -1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656   -1.4037    2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7508   -0.6862    2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294    0.3419    2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5749    2.2885   -0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0209    1.1380   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591   -3.8390    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144   -3.8737   -0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6825   -4.8838   -0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9273    0.3257   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4914    1.5017    1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286   -1.0320   -2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9292   -1.5277    1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8982    3.3665   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3377    2.1817   -1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3355    2.3511   -0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1136    1.1432   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089    0.6404    2.0997 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 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 20  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  1  0  0  0  0
 18 48  1  0  0  0  0
 19 22  2  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 23  2  0  0  0  0
 21 53  1  0  0  0  0
 22 23  1  0  0  0  0
 22 54  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
59924558

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
43
59
67
29
73
12
86
6
37
66
23
65
69
64
19
20
76
25
5
34
14
54
87
89
80
53
56
18
27
81
44
50
47
71
88
68
84
49
52
79
74
7
46
31
21
13
28
63
2
83
9
35
45
3
33
82
39
41
32
75
17
36
60
8
38
78
62
58
24
40
4
77
55
15
26
85
61
48
57
42
70
22
72
11
16
10
51
30

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 1.46
12 0.14
15 -0.14
18 -0.15
19 -0.15
2 -0.82
21 -0.15
22 -0.15
23 -0.01
3 -0.82
4 -0.82
48 0.15
49 0.15
53 0.15
54 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 13 hydrophobe
1 16 hydrophobe
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
4 1 2 3 4 anion
6 15 18 19 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0392604E00000001

> <PUBCHEM_MMFF94_ENERGY>
31.0682

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.665

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17834957847501714567
10670039 82 18342736364507833298
11273773 118 18341622537881089154
11761917 87 15430858936577426992
12107183 9 18118953703537025874
12895837 130 18408045125661515976
14211702 104 8214153975517472032
14251764 75 18054798282450897017
14347329 18 18342730811120446826
14598715 104 17916291901278841032
14919807 6 18269854068900113652
15183329 4 14045748123645380844
15338160 23 18335425698868345347
15513586 35 17170134773778380076
155225 5 18341333288892773128
155225 6 18124036724291030193
15778101 99 18411139143166858358
16120349 189 18335412414486565181
16126227 98 18341619187743060913
16994733 274 18262514918863301768
18927931 339 9439131982618015698
20621476 66 18410858746337357962
21054139 6 11240006659579018684
21401589 2 18336832979526135211
270888 7 18338796702534002253
328310 18 17775292667997749250
3711267 37 17749960002986014588
397830 11 10881683555550046926
5104073 3 17894908521252667402
5718773 13 9007052461855398388
57634706 229 18272103668762212483
57724786 102 18191863422837842259
58260988 647 10590316255544603189
5937810 71 18270972344850225400
6327066 14 18337668620894426493
6328613 192 18408320004417493634
636775 72 18193837266366063288
6431902 208 9223234044235995376
7288768 16 18114749239812615683
7808743 9 18410853244125841667

> <PUBCHEM_SHAPE_MULTIPOLES>
459.57
22.27
4.2
1.21
57.84
0.28
0.2
23.6
-1.8
-7.32
-0.05
-0.68
0.15
-1.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
894.08

> <PUBCHEM_SHAPE_VOLUME>
278.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$