3563697
  -OEChem-06042102433D

 33 33  0     1  0  0  0  0  0999 V2000
    1.6313   -0.5817   -1.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654   -3.2026   -0.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627   -2.2364    1.6345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6019    2.6900    0.9952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785    2.2554   -1.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893    1.2641    0.6525 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984   -0.8647    0.2105 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5778   -0.1847    0.4710 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9561   -0.4589   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5853    0.9162   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    1.7535    0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752   -0.5664   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -1.2399   -0.4602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7936   -0.0354   -0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300    0.7905    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267   -2.2583    0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949    1.9594   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785   -0.7087    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498   -1.0361    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627   -1.0140   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6678    0.8988   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901    1.2996   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2636    1.5724    1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248    2.8231    0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556    1.4974    1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276   -1.7498   -1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761   -0.7817    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244    0.6283   -1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6496   -0.3933   -1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382    0.1553    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899    1.1899    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373   -3.8512    0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1481    3.4593    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 16  1  0  0  0  0
  2 32  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3563697

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
233
260
253
56
166
45
242
262
301
167
140
124
285
182
276
162
298
143
154
60
115
11
248
251
123
283
281
181
111
293
246
215
130
290
33
183
119
212
58
139
235
61
269
291
192
302
232
65
271
159
113
257
64
125
244
216
169
134
30
206
178
238
237
168
296
91
274
116
101
20
226
201
234
95
230
299
59
104
75
187
294
117
24
261
209
128
175
38
141
220
196
243
87
189
14
161
103
195
207
7
241
191
188
150
107
218
100
287
99
279
83
36
144
280
28
43
300
51
193
160
135
202
109
252
221
8
282
151
247
16
163
265
110
89
177
32
136
55
164
225
236
50
240
98
69
272
211
277
108
19
303
114
137
41
106
97
18
222
147
17
152
204
275
88
245
146
92
77
153
23
174
288
39
224
57
249
68
94
15
284
46
70
35
118
172
63
37
268
227
26
29
170
81
158
67
223
305
9
142
231
121
264
80
304
256
213
157
138
3
82
84
210
25
71
78
112
53
72
184
34
266
254
86
5
156
131
96
297
239
74
171
270
31
44
214
205
79
76
27
149
228
12
49
263
278
120
40
199
219
197
173
54
200
6
122
21
148
198
217
10
52
180
179
185
42
165
47
93
133
295
273
289
62
255
13
259
66
194
73
203
190
129
90
176
102
250
267
145
132
286
2
105
127
258
229
48
208
85
186
292
4
22
126
155

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
11 0.27
12 0.57
13 0.36
15 0.06
16 0.66
17 0.66
2 -0.65
25 0.36
27 0.37
3 -0.57
32 0.5
33 0.5
4 -0.65
5 -0.57
6 -0.9
7 -0.73
8 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 donor
3 2 3 16 anion
3 4 5 17 anion
5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
003660B100000001

> <PUBCHEM_MMFF94_ENERGY>
20.6584

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.939

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342735269227973176
11405975 8 18408038512160927658
122479 349 18413108338068471580
12500047 106 18408321064736560006
12633257 1 18116414987164684914
13464514 151 18200599073174995118
13764800 53 18411144653229694851
14123255 52 18263639576406087997
14178342 30 17967812786414470826
14289901 80 18192147312260971194
15279308 16 18272089443651114566
15806764 133 17986979486147536860
1741750 31 18411698759782228026
17834072 32 18411981334329218736
18186145 218 18198626523376312021
20510252 161 18265893738372755963
20645477 56 18411991259982276391
20645477 70 17131840833247174550
21524375 3 18264204712787896447
21731228 192 18189058603451192731
22182937 141 18341898501971621457
2306618 200 17988369281170908571
23402539 116 18340196509933561519
23500284 214 18411704253161561081
23503958 25 18056476386308228528
23557571 272 18267025152980741831
23559900 14 18272090440811754878
25 1 18200030608188296365
474 4 18127411146861307665
5104073 3 18261946436722692304
6049 1 18058471922428897430
633830 44 17914336767139960997
81228 2 18189347912580503227

> <PUBCHEM_SHAPE_MULTIPOLES>
310.54
8.05
3.05
1.13
5.42
0.37
0.05
-5.33
-0.26
-4.23
-0.53
-0.32
0.06
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
621.466

> <PUBCHEM_SHAPE_VOLUME>
182.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
