70257408
  -OEChem-04232414243D

 32 32  0     0  0  0  0  0  0999 V2000
   -1.1352   -0.8244   -0.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8438    1.8515    1.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561    1.1694   -1.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404   -2.1795    1.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118    1.0621    1.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076   -1.9048   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2179   -0.7650   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887    0.5311   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085    0.4529   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879   -1.8266   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784   -0.6087   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927   -3.2168   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8046    1.8006    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841    3.1123   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223   -0.4760    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    0.6612    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735   -1.1196    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099    2.2803   -1.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852    1.3356   -0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151   -2.7069   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0558   -0.5663   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389   -3.7329   -0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461   -3.0896   -1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -3.8665   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    3.4579    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066    2.9889   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745    3.8605   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725   -0.8779    2.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4247    2.5872   -2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3797    3.1199   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6596    1.9871   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -2.4619    2.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70257408

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
230
144
244
171
217
67
235
242
233
152
61
262
151
136
261
252
254
184
229
157
104
46
181
214
70
119
202
158
176
31
190
200
106
256
265
50
263
197
221
238
245
174
266
53
120
163
150
173
153
131
194
134
225
185
231
140
260
170
25
149
223
183
250
156
207
219
224
255
79
56
227
172
154
128
107
193
145
125
109
121
146
226
241
93
162
130
167
258
208
135
133
212
220
123
237
60
236
86
206
87
215
264
117
148
222
111
114
218
138
213
204
72
37
92
209
139
113
210
147
257
198
191
234
211
239
100
66
187
122
124
201
118
105
142
78
84
240
155
99
30
182
101
89
168
178
160
253
36
126
164
71
243
97
82
186
203
179
247
94
188
73
29
95
88
232
166
248
96
39
216
91
116
195
21
14
165
259
189
44
246
75
103
55
85
81
180
74
161
228
129
80
65
141
177
175
24
192
199
77
83
28
196
64
62
143
110
48
47
5
205
17
32
249
108
4
33
137
22
49
45
40
51
169
159
132
26
59
251
15
42
52
19
9
69
7
102
68
54
35
18
127
90
57
115
76
41
13
20
63
27
98
16
23
6
43
2
8
112
11
34
38
3
10
58
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.16
10 -0.15
11 -0.15
12 0.14
13 0.42
14 0.06
15 0.09
16 0.71
17 -0.07
18 0.28
19 0.15
2 -0.57
20 0.15
21 0.15
28 0.15
3 -0.43
32 0.45
4 -0.53
5 -0.57
6 -0.14
7 0.08
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 4 donor
1 5 acceptor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
21

> <PUBCHEM_CONFORMER_ID>
04300B0000000001

> <PUBCHEM_MMFF94_ENERGY>
55.4332

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408042896747530229
10871710 139 17038955503207226076
11640471 11 16988011483349342649
11725454 13 17606648419536607517
12077114 3 18265042703799074760
12507560 18 17607245346792022130
13134695 92 17908136577609472070
13140716 1 18413392029380273370
13294875 104 17607794007373184835
14648413 74 18409737248376348378
15490181 7 18196663002026289606
16945 1 18127130775295384255
18186145 218 18273501169241632196
18219364 16 18270686483725117752
19049666 15 17972329421114265843
20510252 161 17120853701197390730
20511035 2 18334021609397299406
21524375 3 18339075024719757658
21639500 275 18271802367910293589
22892500 29 18266452101237444701
23493267 7 18040158435397751192
23526113 38 17975134240906603447
25 1 18265902354098010263
27216 239 18121778588930474344
2748010 2 18339935895274948966
350125 39 18270409419880351542
3524813 1 17898565376477506045
474 4 18343301427347982385
495365 180 18199732691997707400
6049 1 18264232294624746698
81228 2 17751666435724501843

> <PUBCHEM_SHAPE_MULTIPOLES>
341.08
5.97
3.42
1.29
2.11
0.13
-0.29
4.59
-0.31
-1.53
0.58
0.92
-0.3
1.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
710.016

> <PUBCHEM_SHAPE_VOLUME>
194.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$