71069715
  -OEChem-05072406263D

 37 37  0     1  0  0  0  0  0999 V2000
    2.4346    1.1215   -1.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -1.1499    0.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884   -0.1592   -2.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703    1.3669    1.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382   -1.4237   -1.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6986    2.5182    0.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3945    1.1226    1.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749    0.7782   -0.4566 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5699    1.0569   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    0.1931   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3572   -0.7171   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667   -0.1898   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9327    1.6472    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3967    0.6565    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2221   -1.3956   -1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818    0.2971    0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071   -1.7551   -0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456   -2.5435    1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2371   -0.9087    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392   -2.8555    2.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7665    2.3398    1.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    2.1044   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2787    0.8807    0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376    1.5930    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067    2.0185   -1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660   -2.0696   -1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -3.1331    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916   -2.7863    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9390   -2.6944   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2376   -1.1942    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3308    1.9376    2.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727   -2.2588    3.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010   -2.6007    2.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010   -3.9155    2.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8669    2.1525    2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5703    2.9928    0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4731    2.8690    2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 25  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  2  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5 11  2  0  0  0  0
  6 13  2  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 30  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71069715

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
107
74
18
164
130
187
79
168
101
67
53
64
173
27
38
188
175
94
77
120
106
174
180
8
131
60
35
90
189
140
108
70
165
47
84
163
75
149
161
95
141
45
62
110
89
88
5
146
40
87
14
184
158
81
109
135
7
167
100
117
82
172
171
132
98
115
121
157
112
69
119
153
143
114
19
99
39
72
61
147
59
185
138
37
136
54
43
169
155
166
128
127
159
41
186
16
25
126
160
181
122
24
93
50
56
26
125
52
13
85
183
137
129
29
28
144
63
151
44
57
177
91
139
152
156
178
3
73
118
97
133
111
31
105
15
176
6
58
116
46
66
154
102
182
179
20
10
32
36
96
30
51
2
145
192
55
170
22
42
12
33
34
190
148
49
71
76
104
150
113
86
17
142
162
134
103
65
124
48
4
78
80
11
191
68
21
23
123
83
92
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.68
10 0.42
11 0.66
12 0.09
13 0.66
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 0.28
19 -0.15
2 -0.43
21 0.28
24 0.15
25 0.4
26 0.15
29 0.15
3 -0.57
30 0.15
31 0.5
4 -0.65
5 -0.57
6 -0.57
7 -0.36
8 0.4
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 4 6 13 anion
6 12 14 15 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
043C701300000001

> <PUBCHEM_MMFF94_ENERGY>
53.225

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.76

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18042143061996059714
10366900 7 18056191616800970545
10382601 240 18407759235880418176
10608611 8 17561095708701299253
11578080 2 18042667460386647869
11725454 13 15839561628377254201
12363563 72 15502363535161501309
12553582 1 18044367228138238554
12633257 1 18198903600506835249
12670546 56 18412544306337114725
12892183 10 18260563216487304369
13032168 30 17831289871809214359
13533116 47 18186805747561116051
13583140 156 18261403239055086321
13965767 371 18268162958969744177
14178342 30 18041565870036553731
14289901 80 18271249438321405881
14787075 74 17547001292182366903
14844126 61 16598956831339246650
14957384 54 18130508526872056681
15375462 189 18115306657531505274
15664445 248 12469798294342837295
18981168 100 13181595866686625398
19078846 21 18197778808358663682
201361 129 18341049704870153448
20510252 161 17560813177357409571
20603629 256 18188477008886672706
21421861 104 18335981948509047152
21427221 339 18267589000956575691
21864079 5 17060051588170229865
2255824 54 18186807989017073238
23493267 7 17846787342088945845
23559900 14 17273990038302385503
458136 41 18040719195002124108
474 4 18190743239590434380
5104073 3 18130798866903924819
7097593 13 18267018349915945259
7615 1 18058991939762484415

> <PUBCHEM_SHAPE_MULTIPOLES>
391.08
8.03
2.77
2.02
5.37
0.87
0.39
-1.28
2.59
-2.03
1.72
-0.43
0.46
-2.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
810.45

> <PUBCHEM_SHAPE_VOLUME>
221.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$