58839406
  -OEChem-04242420383D

 34 34  0     1  0  0  0  0  0999 V2000
   -2.5267    2.3625    0.7144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6618   -0.8424   -0.3980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742    1.9622   -1.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1515   -1.1648    0.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4957    0.6125    1.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583    0.4388    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656    1.1561   -0.0342 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0389    1.0300   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    0.4488   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669    0.3084    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    0.9695   -0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398   -0.6141    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699    0.4274   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8034   -1.1563    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184   -0.6355    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336   -1.7516   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5847   -2.9673   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2478   -0.5842   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215   -0.6178    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751    0.5190    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536    1.4093   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    1.7973   -1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020   -1.0518    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5927    0.8795   -1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -1.9843    1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8544    2.9652    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6977   -2.0563    0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6907   -1.2587   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6006   -2.6765   -2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235   -3.4604   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3894   -3.6854   -0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1442   -0.7138   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3967    0.4640    0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497   -1.1268    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  2  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58839406

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
143
78
14
53
11
54
8
21
113
17
87
13
38
133
37
25
79
109
148
50
76
94
106
59
80
86
44
131
41
130
22
114
42
60
157
125
163
110
115
92
126
69
124
67
154
74
100
71
57
5
2
141
105
23
112
129
83
119
103
62
90
4
26
138
135
72
77
35
142
64
6
16
95
85
97
96
160
51
89
81
127
88
102
149
36
118
140
24
66
3
9
29
128
33
20
99
122
63
132
28
15
139
82
48
27
58
61
10
75
56
68
153
84
93
159
65
108
147
123
30
144
158
116
40
7
162
52
70
161
146
104
49
73
121
91
19
156
32
47
101
111
134
120
43
152
98
155
137
150
117
39
12
136
55
107
46
31
45
34
145
18
151

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.68
10 0.66
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 0.28
18 0.28
2 -0.43
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
3 -0.57
4 -0.36
5 -0.57
6 0.06
7 0.34
8 0.42
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0381D16E00000001

> <PUBCHEM_MMFF94_ENERGY>
43.2676

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.456

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17417517017790606777
10447042 23 17095235900698881290
10803635 8 14490191617727308672
11046707 91 18342174492654487239
11806522 49 18334856159928410284
12236239 1 18335707130320129577
12596602 18 17918274272797330810
12616971 3 18187375328194929797
13167823 11 18408887334372556035
13583140 156 17203316767715608785
13760787 5 17749116607470549389
13862211 1 18040149600871712530
13911882 115 17846788390531004262
14251732 16 18271522100510547952
14576447 43 18259699021379733394
15188451 53 17274533347824341671
15415430 10 18409445912276136423
15537594 2 18187931642497907491
15880784 105 18273216430026298026
17357779 13 16298380271131127373
17834072 33 18335424569270529084
18186145 218 14779554490892948725
18222031 100 18114173151400845344
18915474 69 18335701693139413783
200 152 17748828484127200336
20028762 73 18342453785519799958
20281475 54 18336261258552922410
20645477 70 16733274512097226280
21054139 6 18261107491791462922
21267235 1 18114194011719229818
21673915 165 18413386518826904438
21709351 56 17676487220347285868
22646028 1 18334858320349603717
23402539 116 18259702280948323828
23402655 69 17822569395901825812
23559900 14 18342164592417825345
23622692 118 18340482374355707829
3004659 81 18187354480840555791
314194 84 18113903741119170906
3286 77 18412823603591742192
351380 3 18335421300837638963
5104073 3 18059861717969039121
559249 180 18409728457427716895
602551 16 17846779649818739526
7062679 117 18409450297453771186
7495541 125 17846777446990743896
76465 3 18339639044468201831
7970288 3 18198054975178861783

> <PUBCHEM_SHAPE_MULTIPOLES>
341.08
12.59
2.2
1
3.4
0.6
0.02
7.54
-0.03
-3.19
0.43
-0.2
-0.01
-1.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
695.773

> <PUBCHEM_SHAPE_VOLUME>
197.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$