717152
  -OEChem-05211320303D

 35 36  0     0  0  0  0  0  0999 V2000
   -1.8786   -2.5291    0.2265 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   -1.2379    1.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108   -0.9841    1.5742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3590    2.8464   -0.9293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -1.0347   -0.2351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163    0.9583    0.3451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667   -0.2564   -1.1950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0686    1.0179   -1.4116 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915   -1.8212   -1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550    0.3112    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933   -1.5552    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352   -2.5913   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291   -2.6278   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324    1.2243    0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832    0.5872   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736    2.5177    0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245    1.8804    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196    2.8456    0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2352   -0.8901   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991   -0.3444    0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342    1.6832   -0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -2.5135   -1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -1.1431   -2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157   -2.4313   -1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680   -3.5840   -0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132   -2.0676   -0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2257   -3.4354   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2143   -3.0939   -1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752    1.0129    0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3251   -0.1074   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    3.2714    1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0713    2.1387    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625    3.8535    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3306    1.4211    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956    1.4835   -2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  2  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  2  0  0  0  0
  8 21  1  0  0  0  0
  8 35  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
717152

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.37
10 0.12
11 0.57
12 0.29
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.59
2 -0.57
20 0.63
21 0.69
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.37
35 0.37
4 -0.57
5 -0.48
6 -0.49
7 -0.51
8 -0.37
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
1 7 acceptor
1 8 donor
6 10 14 15 16 17 18 rings
6 6 7 8 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
6

> <PUBCHEM_CONFORMER_ID>
000AF16000000001

> <PUBCHEM_MMFF94_ENERGY>
77.2758

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.639

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18127707134242121041
10498660 4 18191289680042335167
10608611 8 18411136973907472606
1100329 8 17621889690891957176
11715629 250 18340206396325348978
12623949 98 17913239652183824199
128993 33 18334008385071532533
13134695 92 17274249540374083138
13464514 151 18411699881406846348
14223421 5 18337956795730189087
14251757 17 18339085895577383146
14386348 128 18409735083691810229
14713325 29 18049162473556737874
15238133 3 17611459735963631056
18186145 218 18130795576700337294
18219364 16 18410293588543860761
18981168 100 18341597235859171515
20233049 118 18118406133597188366
21279426 13 18411986819972354510
21524375 3 18124590049153513066
23175994 123 18055365634265839654
23503958 25 18261123949683491893
23557571 272 17896886654107869171
23559900 14 18270400474286712022
238 59 18125687232777061949
25 1 18342176717363228472
3323516 105 18411711979986873294
3524813 1 18189337870619502189
6049 1 18334584520579593543
6287921 2 18190190163819444532
81228 2 16399413604755779266
9862522 239 18124573509250157072

> <PUBCHEM_SHAPE_MULTIPOLES>
398.49
7.51
3.7
1.19
0.73
0.15
-0.03
3.01
-0.12
-1.41
0.37
0.6
-0.06
1.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
826.465

> <PUBCHEM_SHAPE_VOLUME>
226.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$