71020550
  -OEChem-04162418113D

 26 26  0     0  0  0  0  0  0999 V2000
   -2.4448   -0.4002    0.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5075    1.7590   -0.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5277   -0.9054    0.8547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5318    0.7455   -0.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8734   -1.3431   -0.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011    0.3604    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180   -0.1506    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971    1.4195    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454   -0.9544    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624    1.1642    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141   -1.2100    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184    0.6266   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3607    0.5428    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0224   -0.4982   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289   -1.0065   -1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434   -0.1496   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    2.4513    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198   -1.8037    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294    2.0170    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5638   -2.2360    0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5796    1.3104    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723    0.9859   -0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842   -0.2098   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0318   -1.8413   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140   -1.3597   -2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3797    0.3197   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  2  0  0  0  0
  4 16  1  0  0  0  0
  4 26  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71020550

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.15
11 -0.15
12 0.48
13 0.34
14 0.51
15 0.06
16 0.66
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
26 0.5
3 -0.57
4 -0.65
5 -0.57
6 0.09
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 16 anion
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
043BB00600000001

> <PUBCHEM_MMFF94_ENERGY>
40.6196

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.587

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 8070023385102881743
11401426 45 18413384341314707131
11471102 20 18409730677229509184
11858739 19 17703793574342811773
12032990 46 18343027683185595968
12251169 10 9583512131948265745
12670543 26 18335424504323683063
13237642 15 10159695798457170749
13533116 47 15769781213151947206
13690532 89 18412826893145852667
13760787 19 16660369198741525322
13760787 5 18339938072559812313
13862211 1 18411415103052178603
14123238 8 12895068526756441979
14911166 2 18335707138967917518
15048467 5 13262404370885980174
15196674 1 18409166645044484609
15848700 24 18343589516864375212
17834072 33 18341894129773593511
17834072 8 18408045099833521279
18186145 218 18259985980776259036
200 152 17989205936816087281
20369508 70 18408318887504528760
20645477 70 18342181072433770982
21267235 1 18412554201340657315
212847 35 17530966873838732404
221490 88 18122347036906186595
22224240 67 17489294301537359242
22713019 99 18272095980596737230
23402539 116 18412257324864158005
23402655 69 18336820910673262333
23559900 14 18342175617867698024
29717793 49 17917992754876344997
3286 77 17060339591844890096
32948 21 17676766491799979988
4072396 5 18262503815412570282
4990 188 18341897385121576463
5104073 3 18410857693891120777
522135 26 17530965774490693386
633830 44 17894907477242609263
69090 78 18131069346342273182

> <PUBCHEM_SHAPE_MULTIPOLES>
299.93
10.84
1.44
0.88
7.92
0.21
0.17
-1.91
2.9
-0.53
0.04
-0.52
-0.18
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
624.31

> <PUBCHEM_SHAPE_VOLUME>
169.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$