70248391
  -OEChem-04242411083D

 69 72  0     1  0  0  0  0  0999 V2000
   -2.7397   -2.8632   -0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1301    0.6303    1.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702   -1.9558   -2.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481    4.9304   -0.2031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6002    3.4041   -1.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559    1.2677   -0.2687 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538    0.6281    2.2654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455   -0.7557    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8206   -1.1679    1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832   -0.8500   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922   -1.6133    0.6502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1040   -0.3600    1.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5674   -0.0427   -1.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6304   -0.4491   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366   -0.9817    0.0057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0100   -1.8749    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191    0.3812    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6302   -2.3159   -1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742   -2.2538    1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0498    2.6055    0.0944 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5592    2.8052   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7548   -3.1357   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5989   -3.0737    1.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    1.8154    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2392   -3.5146    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    3.6735   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    0.9469    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    1.5961    1.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652    0.2132    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859   -2.4522   -3.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550    0.7139   -1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -0.7457    0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537   -0.2422   -1.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3982   -0.9596   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600    5.9963   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5105    0.2948    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0588   -2.2334    1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4468   -1.0244    2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444   -0.4801   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075   -1.8875   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075   -1.8175    1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9126    0.6899    1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8678   -0.7224    2.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9558   -0.1819   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3443    1.0256   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5106    0.1944   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9574   -1.4759   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667   -0.8070   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997   -3.3468    0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2392    0.9849   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045   -1.9195    2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802    2.7429    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    2.7618   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8510    3.8130    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048   -3.5151   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778   -3.3664    2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1163   -4.1510    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454    2.0403    2.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600    0.2685    3.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830   -2.0680   -4.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432   -3.5452   -3.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -2.0717   -3.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4419    1.2613   -2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875   -1.3058    1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063   -0.4273   -2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719   -1.6987   -0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562    5.9986   -1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    5.9018   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099    6.9405   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 49  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  1  0  0  0  0
  3 30  1  0  0  0  0
  4 26  1  0  0  0  0
  4 35  1  0  0  0  0
  5 26  2  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  6 50  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 59  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 36  1  0  0  0  0
  9 12  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 13  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 15  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 51  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 20 52  1  0  0  0  0
 21 24  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 25  1  0  0  0  0
 22 55  1  0  0  0  0
 23 25  2  0  0  0  0
 23 56  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 57  1  0  0  0  0
 27 29  1  0  0  0  0
 27 31  2  0  0  0  0
 28 58  1  0  0  0  0
 29 32  2  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 33  1  0  0  0  0
 31 63  1  0  0  0  0
 32 34  1  0  0  0  0
 32 64  1  0  0  0  0
 33 34  2  0  0  0  0
 33 65  1  0  0  0  0
 34 66  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70248391

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.68
11 0.28
15 0.2
16 -0.14
17 0.57
18 0.08
19 -0.15
2 -0.57
20 0.36
21 0.18
22 -0.15
23 -0.15
24 -0.18
25 -0.15
26 0.66
28 -0.3
29 -0.15
3 -0.36
30 0.28
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 0.28
4 -0.43
49 0.4
5 -0.57
50 0.37
51 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.27
6 -0.73
63 0.15
64 0.15
65 0.15
66 0.15
7 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
5 7 24 27 28 29 rings
6 16 18 19 22 23 25 rings
6 27 29 31 32 33 34 rings
6 8 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
042FE7C700000001

> <PUBCHEM_MMFF94_ENERGY>
82.8077

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.989

> <PUBCHEM_SHAPE_FINGERPRINT>
11513181 2 17273429283499316759
11578080 2 17604988109549785895
12422481 6 18272082769277198579
12788726 201 18114177506255272808
14289585 56 18272079479179139693
14725015 67 18410006612136258330
14840074 17 18202001044905476119
14955137 171 18189909771627620945
15968369 153 18055045728285715541
20691752 17 18118998847658023434
20764821 26 17902232208863718144
20905425 154 18196658393621144406
23559900 14 18057895838344275944
59755656 215 18411980239507450099

> <PUBCHEM_SHAPE_MULTIPOLES>
680.97
10.9
5.65
2.05
11.05
8.33
0.81
-3.45
-1.23
0.1
1.87
-0.8
-0.99
1.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
1452.235

> <PUBCHEM_SHAPE_VOLUME>
376.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$