54691656
  -OEChem-04252422383D

 36 38  0     0  0  0  0  0  0999 V2000
    1.7543   -0.3881    2.0549 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693   -3.2909    1.2552 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451    2.6280    2.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681    3.2990   -2.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566   -3.3148   -0.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834    1.1501   -1.3203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696   -1.5257    0.9593 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854   -2.5394   -2.4787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546    3.3194    0.7365 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    0.3066   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216    0.8319    0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094   -1.0993   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9092   -1.6089    0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344    2.2146    1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7178    3.0365    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    2.5167   -1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720   -3.2245    1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0077   -2.7024    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325   -0.7625    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170   -1.8947   -1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176    0.4033    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7973   -1.1764   -1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9675    1.1553   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470   -0.4243   -1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2322    0.7414   -1.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5674    2.3494    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745    0.7461   -2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    4.1048    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748   -2.6238    2.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121   -4.2379    2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5282   -1.1482    1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092    0.7249    1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -2.0645   -1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1685    3.5923    2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8535   -0.7453   -2.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8924    1.3168   -2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4 16  2  0  0  0  0
  5 18  2  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 27  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 31  1  0  0  0  0
  8 20  3  0  0  0  0
  9 26  3  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 32  1  0  0  0  0
 22 24  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54691656

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
244
79
14
96
221
98
258
27
26
3
247
144
162
266
233
271
2
195
279
12
100
186
75
107
212
90
228
126
134
65
286
264
184
61
146
71
106
281
111
47
151
220
9
7
235
231
1
180
40
254
167
154
105
194
16
213
34
257
33
215
155
270
83
214
224
182
8
56
94
53
13
133
183
291
68
193
41
203
275
242
23
128
185
78
172
81
252
24
82
124
110
153
102
204
21
119
84
69
230
50
139
44
294
290
4
225
19
259
115
161
11
59
175
92
89
157
168
283
55
222
238
198
137
66
97
57
223
250
99
77
260
190
32
85
240
171
117
42
149
267
179
219
125
207
150
10
166
6
287
72
209
49
113
152
73
234
278
165
187
191
123
174
170
216
76
253
17
147
130
58
199
29
208
163
74
265
229
142
141
201
169
112
285
272
67
38
70
263
52
158
122
288
120
143
60
91
145
46
31
43
18
241
292
30
211
205
64
114
276
129
22
206
62
45
273
246
127
28
37
63
181
248
54
87
15
210
189
218
192
232
140
277
236
177
280
173
25
239
284
148
289
135
156
200
196
88
103
95
202
245
269
159
20
164
176
237
226
136
131
104
262
48
116
108
217
80
35
197
36
256
39
255
268
243
138
188
51
293
261
121
132
249
109
86
274
160
178
118
227
101
93
251
282

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.08
10 0.06
11 -0.01
12 0.02
13 0.1
14 0.12
15 -0.14
16 0.62
17 0.29
18 0.57
19 0.12
2 -0.29
20 0.54
21 -0.15
22 -0.15
23 0.07
24 -0.15
25 -0.15
26 0.48
27 0.37
28 0.15
3 -0.53
31 0.37
32 0.15
33 0.15
34 0.45
35 0.15
36 0.15
4 -0.57
5 -0.57
6 -0.49
7 -0.55
8 -0.56
9 -0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 acceptor
1 9 acceptor
5 1 10 11 12 13 rings
6 19 21 22 23 24 25 rings
6 6 10 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
27

> <PUBCHEM_CONFORMER_ID>
0342874800000005

> <PUBCHEM_MMFF94_ENERGY>
54.8146

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.818

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17533526480879052023
11059048 146 18337117855600466301
11221954 11 18337390572901197742
11640471 11 17098593963317228994
12156800 1 15748193586187348257
12633257 1 17969202543125624948
14918310 93 15101894668296480433
151778 21 18261401005339711337
15210252 30 18049176470659729870
17980427 23 17912608454935533010
20465049 17 18122364397058397891
21860390 5 18269542862994319086
21864079 5 18409168784054164777
22749437 52 18190440822563587209
23559900 14 17632007534197291053
238 59 17631454647262833286
340366 18 17702382845427859007
474 4 18262226734493182707
5252454 2 17894642430537217183
550186 7 17395875605615471300
6201320 215 16969427894532885452
6328613 192 18189321533366287928
633830 44 18338518539261868271
7808743 9 17826520160376763676

> <PUBCHEM_SHAPE_MULTIPOLES>
505.23
8.47
4.9
2.23
10.97
0.29
0.4
7.27
2.04
-2.4
-0.73
-1.37
-0.08
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
1073.171

> <PUBCHEM_SHAPE_VOLUME>
280.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$