58910667
  -OEChem-04262417503D

 43 45  0     0  0  0  0  0  0999 V2000
    2.2125   -3.7086   -0.2359 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324    3.4657   -0.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8078    1.6228    0.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2064   -0.1924   -0.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718   -2.7612   -0.1773 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199   -1.2309    0.0153 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954   -0.0952    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000   -1.2827    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889   -1.9875   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505   -2.4510   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212    1.1234   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8410   -0.4920    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -0.6020    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7263   -2.6254   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9428   -0.1606    0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036    0.1459    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023   -1.8777   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575   -2.5382   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942    2.2766   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.9925    0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2415    2.2112    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0671    0.2874    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9389    2.4973    0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4515    3.9215    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491    3.4611   -1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860   -3.7512   -0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488    1.1273   -0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938   -0.0583    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884   -3.7043   -0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3389   -1.0872    1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081    1.2219    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8559   -2.3942   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953   -2.8402   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855    0.9429    1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8480    3.1062    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5282    2.4075   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5593    2.2177    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2922    4.6183    0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8137    4.2077   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8444    4.0210    1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400    4.4887   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595    3.1768   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432    2.8434   -2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 25  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 22  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8 18  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 15 20  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58910667

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
88
63
81
56
85
98
70
72
97
43
30
108
111
87
93
28
102
100
24
45
82
80
107
94
110
112
89
91
34
58
78
7
27
96
71
54
84
65
106
73
51
101
60
41
76
33
11
99
86
36
9
52
74
67
32
13
90
104
38
21
14
57
17
79
48
49
6
83
42
109
64
22
2
95
103
15
35
105
10
37
44
20
68
4
23
75
19
55
66
92
18
47
31
29
59
61
40
113
26
39
77
62
53
12
3
25
69
50
5
8
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.08
10 0.46
11 -0.15
12 0.09
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.11
19 0.08
2 -0.36
20 -0.15
21 -0.15
22 0.63
23 0.28
25 0.28
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.43
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
5 -0.58
6 -0.57
7 0.05
8 0.17
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 4 acceptor
1 5 donor
3 5 6 10 cation
5 1 6 8 10 18 rings
6 7 11 15 19 20 21 rings
6 9 12 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0382E7CB00000001

> <PUBCHEM_MMFF94_ENERGY>
79.5068

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17835240048386037350
10595046 47 18342168978054285503
11101153 10 18411416212208418661
12107183 9 18335408072617936130
12403259 118 18265042725432465770
12422481 6 17530680996436505397
12788726 201 17274827891990583713
12925494 130 18410853266091418561
12978246 48 18337391659643890304
13617811 41 17620177068519208111
13785724 45 18122055404839074410
14117953 113 18410291381105114652
14251764 38 18263084486247878880
14251764 75 18342749511281732233
14429114 114 18196650911345561961
14790565 3 18267305507139507192
15320467 1 17402330867941584249
15419008 145 18189039941950609120
15840311 113 18267873775159473765
16760501 71 18409171017431916347
17810953 82 18410577266844270356
17844677 252 18339933610753488323
20715895 44 18340202990448049009
21033648 29 17240759520220453511
21298829 104 18412544310210667112
21304253 335 18335146349768214007
21315764 268 18118402844163695717
23559900 14 18270680861929977294
245318 6 17607256638092258284
2748736 6 18340474600169964057
2838139 119 18272643575920677998
338550 245 18335706052426315420
3493558 16 18268718220947413217
3680242 22 18334292033443834410
437795 96 17970621884232054341
474 4 18409447029094688674
5104073 3 18259987033539645651
513532 50 18201730513848288590
550186 72 17979354489063055239
60123966 16 17986955133134602735
6371009 1 18122326141626242228
7064713 232 18337667641600003108
7970288 3 9078578991703582304
9981440 41 18265050413223862210

> <PUBCHEM_SHAPE_MULTIPOLES>
490.77
15.3
5.16
0.78
12.34
1.89
0.04
12.73
-2.77
-0.38
0.83
-0.54
0.37
-0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
1045.12

> <PUBCHEM_SHAPE_VOLUME>
275.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$