54693347
  -OEChem-04192420413D

 36 38  0     0  0  0  0  0  0999 V2000
   -3.0931   -1.4461   -1.1238 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -3.6518    0.3617 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9607    2.4544    1.2322 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3515    1.1793   -2.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248    3.6218    1.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743   -3.1606   -0.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9551    1.3460    1.2706 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348   -1.6062    0.8485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719   -1.0507    1.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9826    0.1467   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907    0.1549    0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3233   -0.6534    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835    1.3112   -1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835   -1.9746    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726    1.2262   -0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135   -3.5254    1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3613    2.4712   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7158    0.4536    1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054   -0.8206   -1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045    2.5396    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905    1.3933    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799    0.1194   -1.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -2.7570    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0080    2.2288   -1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3683    1.3230    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -3.0619    2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231   -4.5301    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7895    3.4044   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    0.5966    2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481   -1.6500   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348   -1.4052    1.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469   -0.0226   -2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786    3.1661   -1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8376    2.4268   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4426    1.8778   -2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897    2.0604   -2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  4 36  1  0  0  0  0
  5 20  2  0  0  0  0
  6 23  2  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  2  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 15 24  1  0  0  0  0
 16 23  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  1  0  0  0  0
 17 28  1  0  0  0  0
 18 21  1  0  0  0  0
 18 29  1  0  0  0  0
 19 22  2  0  0  0  0
 19 30  1  0  0  0  0
 22 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54693347

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 -0.01
11 0.29
12 0.12
13 0.12
14 0.43
15 -0.14
16 0.29
17 -0.14
18 -0.15
19 -0.15
2 -0.29
20 0.62
21 0.19
22 -0.15
23 0.57
24 0.14
25 0.37
28 0.15
29 0.15
3 -0.19
30 0.15
31 0.37
32 0.15
36 0.45
4 -0.53
5 -0.57
6 -0.57
7 -0.49
8 -0.55
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
1 9 acceptor
5 1 9 10 11 14 rings
6 12 15 18 19 21 22 rings
6 7 10 11 13 17 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
03428DE300000001

> <PUBCHEM_MMFF94_ENERGY>
52.481

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.754

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18412539946343993949
10670039 82 18190754226786210260
10928967 22 10231758915786923676
10937287 8 18336268937954512537
11135609 187 18335132077982961397
11370993 70 18336815442346256196
11640471 11 17604415392766854170
12173636 292 18410577266881044143
12788726 201 18264483065244618947
14123250 116 18270403785051784801
14468879 13 17822291237140981905
14790565 3 18055349142572591497
151778 21 17977965491706160865
15475509 35 12388653378867863549
15961568 22 17113257201084105796
17980427 23 17909516525059077138
20465049 17 17695094118153419651
20567600 299 17327158967204468349
21095088 737 18413105091205019285
21860390 5 17620748388915873943
21864079 5 18335990787298384810
22749437 52 18335696122387307396
22907989 373 18193006038841264318
235170 7 17131834308690737252
238 59 18201433632206863758
469060 322 17751940248252774683
474 4 18047189649001161659
5048184 11 18408326557699148700
526903 126 18411976975242783963
6034566 193 18114196245398259781
6328613 192 18260550035707185996
7808743 9 18116723000633658140
9981440 41 18335406998021732475

> <PUBCHEM_SHAPE_MULTIPOLES>
461.78
8.97
4.68
1.57
6.93
1.79
0.29
-7.68
3.48
-2.46
-1.2
-0.13
-0.62
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
976.425

> <PUBCHEM_SHAPE_VOLUME>
262.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$