70089606
  -OEChem-05072423233D

 61 63  0     1  0  0  0  0  0999 V2000
    2.3741   -0.5188   -0.7558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582   -2.4505    2.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714    1.7784    0.3277 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038   -0.7771    1.5268 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557   -4.1333    1.0399 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973    2.6824   -1.3360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3584    1.7069   -0.2867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5896    2.2051   -0.5090 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574    1.4417    0.6662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0352    1.3184    1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    2.2777   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518   -0.0432    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4684    1.6524    1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463   -5.3214   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275   -5.0359    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -2.2076    1.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793    2.5825    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097   -4.0750   -1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332    2.9572    1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311    0.6574    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753   -2.9085    1.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607    3.2670    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587    0.9673    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1235    2.2720    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3792    3.3528   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230   -3.6307   -0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760   -3.3668   -1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978    3.4292   -2.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0397    3.7882   -1.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506   -2.4781   -1.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515   -2.2142   -2.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650   -1.7700   -2.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5076    2.5948    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.6540    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    2.7933    0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137    1.7726    2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444    0.2342    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290   -0.3082    2.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810   -6.0281   -0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084   -5.8264   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488   -4.6285    1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -5.9694    1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864   -2.4981    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577   -2.4695    2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7370    2.2366    1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2709    3.7407    1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -0.3630    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855   -4.4475    0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082    4.2882    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3084    0.1713   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3436    3.6127    0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215   -4.1726   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -3.7016   -1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    3.7433   -3.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7255    4.3895   -2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733   -2.1325   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383   -1.6619   -3.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976   -0.8717   -2.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8148    3.6478    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8992    2.7825    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2517    1.4374   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 21  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 35  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 38  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  5 48  1  0  0  0  0
  6 11  1  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 33  2  3  0  0  0
  8 60  1  0  0  0  0
  8 61  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 17  2  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 21  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 25  1  0  0  0  0
 17 45  1  0  0  0  0
 18 26  2  0  0  0  0
 18 27  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 20 23  2  0  0  0  0
 20 47  1  0  0  0  0
 22 24  2  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 24 33  1  0  0  0  0
 25 29  2  0  0  0  0
 25 51  1  0  0  0  0
 26 30  1  0  0  0  0
 26 52  1  0  0  0  0
 27 31  2  0  0  0  0
 27 53  1  0  0  0  0
 28 29  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 32  2  0  0  0  0
 30 56  1  0  0  0  0
 31 32  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70089606

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
64
276
256
254
141
170
279
127
243
73
194
173
150
284
67
205
144
49
264
163
159
134
272
209
140
200
255
137
193
126
101
266
110
274
271
28
207
218
197
245
233
198
259
138
160
229
161
63
201
244
120
204
132
87
82
257
105
246
258
123
131
80
220
81
213
54
251
238
240
79
116
241
92
72
203
183
65
154
117
143
121
230
242
128
277
103
171
235
115
178
153
263
188
124
184
176
167
214
93
192
52
250
31
99
158
267
236
285
34
166
149
179
206
283
152
217
249
44
168
102
37
107
215
125
69
83
26
195
56
265
20
228
135
175
212
223
5
57
269
252
85
84
191
12
199
77
145
16
219
222
157
109
96
29
24
187
172
147
156
112
76
39
38
50
281
89
51
196
46
270
13
58
25
118
181
227
42
35
15
186
106
119
146
9
41
97
169
210
21
185
43
98
226
239
55
151
33
111
162
261
190
30
142
36
17
224
108
86
91
94
148
45
216
3
122
232
11
104
189
164
262
70
165
268
47
208
27
59
182
211
155
14
48
221
40
90
231
278
202
66
78
68
275
136
174
60
95
88
237
10
2
100
129
18
133
282
6
177
22
62
7
75
19
23
225
260
8
234
130
273
61
253
248
247
114
71
53
280
74
4
180
139
113
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 -0.57
10 0.41
11 0.17
12 0.57
13 -0.14
14 0.14
15 0.3
16 0.36
17 -0.15
18 -0.14
19 -0.15
2 -0.57
20 -0.15
21 0.57
22 -0.15
23 -0.15
24 0.09
25 -0.15
26 -0.15
27 -0.15
28 0.16
29 -0.15
3 -0.9
30 -0.15
31 -0.15
32 -0.15
33 0.3
35 0.36
38 0.37
4 -0.73
45 0.15
46 0.15
47 0.15
48 0.37
49 0.15
5 -0.73
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.06
6 -0.62
60 0.36
61 0.36
7 -0.5
8 -0.67
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
1 5 donor
1 6 acceptor
1 7 acceptor
6 13 19 20 22 23 24 rings
6 18 26 27 30 31 32 rings
6 6 11 17 25 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
042D7B8600000001

> <PUBCHEM_MMFF94_ENERGY>
76.9024

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.822

> <PUBCHEM_SHAPE_FINGERPRINT>
11991303 11 18193859230090084004
12156800 1 17033930623399113758
12293681 4 17762619899277562250
12788726 201 18051405463954798466
13150687 139 18270977790652440412
14114206 34 17764849678419251935
14251757 5 17981327012484981141
14279260 333 18122902303790589996
15264996 19 18268143352849499647
15664445 248 17834692499962429336
19319366 153 18409726270308422145
21304303 282 18193275428291706712
23536364 44 17615124825553639646
23559900 14 17698167244938185013
23929065 36 17764301035698810504
4058900 60 18270697384885131069
5171179 24 9568995266826358610
59444896 2 17825640474334922904
9982175 49 18265313054826326018

> <PUBCHEM_SHAPE_MULTIPOLES>
637.5
10.6
8.4
2.12
4.68
8.83
-0.59
-20.29
-2.94
2.55
-0.02
-0.89
1.47
-3.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
1345.018

> <PUBCHEM_SHAPE_VOLUME>
354.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$