71289085
  -OEChem-04242402193D

 35 35  0     1  0  0  0  0  0999 V2000
    1.6073   -1.0387   -0.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619    2.2169    1.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323    1.7804   -0.9757 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -1.8905    1.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4077   -0.8515   -1.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628   -1.2404    0.9464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203    0.1430    0.0687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1578   -1.0417   -1.4243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973   -0.1569    1.0470 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8175    1.0478    1.3135 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7753    1.3154    0.1503 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5275    0.0235   -0.1980 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7329   -1.3687    0.6027 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4313    0.1741   -1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3827   -0.4318    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570    0.0458   -1.0505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0574    1.2731   -0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138   -0.3980    1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228    0.8332    2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806    2.1113    0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419   -0.2821    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0658   -2.1621    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784    0.7625   -0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    0.0859   -2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591    1.1328   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    2.0003    2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5622    2.5860   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.8369    1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6322    0.2936   -1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -0.7333   -2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6944    1.0618    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966    1.6258   -1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3879    2.0936   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154   -1.8263   -1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7615   -0.7397   -2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  1  0  0  0  0
  5 30  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  0  0  0  0
  8 16  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71289085

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
171
187
55
196
209
178
37
111
184
65
161
76
217
54
185
93
141
95
202
146
43
214
129
133
193
75
166
205
197
110
127
66
91
59
208
149
153
23
19
177
227
157
3
144
221
5
53
70
163
36
215
20
198
35
11
74
67
42
201
190
182
63
27
15
206
99
41
29
225
26
216
86
181
223
40
9
45
83
116
77
207
88
92
220
213
194
98
22
1
180
102
14
125
123
159
135
154
219
4
10
167
31
128
148
105
226
211
85
79
192
114
121
139
78
203
131
165
64
90
87
136
80
132
126
50
81
34
89
18
106
218
57
172
150
204
68
12
96
155
33
179
170
195
152
117
143
58
191
101
137
104
140
174
124
134
16
47
107
21
103
113
97
109
52
142
176
61
222
44
145
69
7
130
118
156
2
212
38
84
158
46
164
56
108
138
189
175
199
13
100
51
151
186
82
94
169
71
183
48
72
120
39
168
200
32
160
60
28
122
30
115
8
119
224
173
17
162
188
73
112
147
24
62
49
210
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.56
14 0.28
15 0.57
16 0.33
2 -0.68
23 0.37
26 0.4
27 0.4
28 0.4
3 -0.68
30 0.4
34 0.36
35 0.36
4 -0.68
5 -0.68
6 -0.57
7 -0.73
8 -0.99
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 donor
1 8 cation
1 8 donor
6 1 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
043FC8FD00000006

> <PUBCHEM_MMFF94_ENERGY>
29.7882

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.104

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18060699472593225197
10498660 4 16878215450722321503
10610426 29 16128662912058594482
11471102 22 9727639405481759327
11769659 78 16056607534091961430
12932764 1 18341037597784419123
13380535 21 17748827397779984651
13464514 151 17676773063163142268
13549 16 18333739004822707540
13705890 14 17489587904472669444
15775835 57 15068617206026044133
16945 1 18260832609129992216
17041 50 17988915661530807049
18186145 218 18262247706380717232
19862831 5 18412547582859000477
201361 129 14057265481248199892
20233049 118 18343292639681351249
20361792 2 17275107236436700217
20645477 70 17773862268337691645
20671657 53 17489594471367109484
20711985 344 17773040756536208321
20820808 20 17748828492674677234
21501925 9 11095879372005153269
22112679 90 18052545365786913626
22620623 9 17058391183968024972
231179 274 15140954058610776375
23382010 3 18261396718803763006
23402539 116 18130239159677010038
23526113 38 18269838777645622128
23557571 272 17753890824871864987
23559900 14 18334867143230437604
25 1 17675928672524189899
2748010 2 17974574902730248698
276578 36 12684810013604565888
298252 57 16950850305444473722
3060560 45 18114731737261364390
347723 3 18335708191561913680
8030462 33 18335688456403466475

> <PUBCHEM_SHAPE_MULTIPOLES>
304.67
6.84
1.79
1.59
3.43
0.29
-0.12
-0.76
4.6
-0.14
-0.59
-0.49
-0.02
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
607.544

> <PUBCHEM_SHAPE_VOLUME>
176.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$