71347239
  -OEChem-04232406143D

 41 40  0     1  0  0  0  0  0999 V2000
    0.7111   -0.4462    0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130   -2.7460    0.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1282   -0.7902    0.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133    1.4150   -0.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464    0.9055    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079   -0.1896   -0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777   -0.4338   -0.7886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8540    1.9474    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1837    1.6220   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3389    0.2207    1.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625   -1.3261    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584   -1.1026   -2.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -1.6255    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905    0.0300    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272    1.2470   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8102    0.3361    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6143    0.9361   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473   -1.1355   -0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6705    0.1374   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217    0.5073   -0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127    1.5321    1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619    2.7563    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783    2.4121   -0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9838    0.9066   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5785    2.3575    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9444    2.1514   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0805   -0.5688    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7901    0.9454    2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929   -0.2207    2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984   -2.2821    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6871   -0.8600    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249   -2.0876   -2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580   -0.4903   -2.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   -1.2302   -2.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735   -0.7851   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669   -0.3034    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144    2.0793    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    1.5849   -1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9252    0.6314    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8650    0.1301   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1941    1.8209   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71347239

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.15
11 0.06
13 0.66
14 0.06
16 0.66
2 -0.57
3 -0.15
4 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 12 hydrophobe
1 17 hydrophobe
1 2 acceptor
1 4 acceptor
4 5 6 7 11 hydrophobe
4 5 8 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0440AC2700000001

> <PUBCHEM_MMFF94_ENERGY>
28.9183

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.595

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18335423469568932204
10730089 173 18272370871488952744
10753850 27 10663816369180867829
10803635 8 14764349327407154276
11046707 91 9079121063598950918
12507557 5 17530969098510862261
12596602 18 17312821589282052960
12633257 1 15574725698194496677
13288520 33 9655578513204334241
14123255 352 18408603656093635148
15183329 4 17846786170274920462
15342168 16 18114184137605240751
15415430 10 9007059071577795950
15501527 16 18334860558523456704
167882 2 17345484686539753334
18785283 64 18041561330657470810
19784866 240 9871462141066508737
200 152 11455895758475030474
20281389 69 18260827124979397232
20374829 77 11023829457036519187
20621476 66 18335987545178740836
20645477 56 18272089413443749666
20724930 69 18411138047933964304
20871999 31 17131825508223658791
21756936 100 18411416241213003378
23198884 109 16559035982148045609
23402539 116 18343298202175618212
23402655 69 18202562891384358078
23403322 49 11024110940761400489
23559900 14 15195276569560116978
2916195 48 18340483460798135672
293599 30 18408323289624460864
474 4 18335137579249679789
5104073 3 17895466046988766064
5283173 99 12535078468362847570
59027123 10 17774434031379641188
59682541 35 18261402191362199673
59682541 52 17274546395475778500
59755656 520 18259982690953058426
76465 3 9799687103920461395

> <PUBCHEM_SHAPE_MULTIPOLES>
326.37
12.74
2.05
1.18
15.19
0.52
0.36
-8.78
0.14
-0.67
-0.13
-1.18
0.35
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
616.606

> <PUBCHEM_SHAPE_VOLUME>
203.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$