439220
  -OEChem-06042102403D

 42 44  0     1  0  0  0  0  0999 V2000
   -4.1038    0.3563    0.9146 P   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5828   -2.0221   -0.7490 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201    1.7309    0.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347    4.3927   -0.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758    1.2759    1.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6989   -0.8341   -0.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1451    1.2432    0.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6405   -0.1173    2.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2701   -3.4373    0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801   -2.9235    0.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866   -2.9246   -1.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7369   -1.5581   -1.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003    0.2848    0.1300 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    0.6163    0.0152 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186   -1.9604    0.2201 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3914   -1.4131    0.0432 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4151    0.7062   -0.0866 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766    1.6454    0.0962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2299    3.1889   -0.9845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9554    2.6059    0.2236 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8163    2.1432   -1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758    1.7831   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938   -0.1165    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612   -0.8764    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956   -1.4796    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451   -2.2135    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3051   -0.0962   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235    2.2913    0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827    3.4204   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406    3.3771    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753    1.3386   -1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923    2.5316   -1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902    0.9370   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998    2.4037   -0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068    4.2443    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197   -0.8716    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1107    1.6300   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484    0.3099   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3362    1.7165   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6440    1.9589    0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5991   -3.6747    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7928   -3.6787   -2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  1  0  0  0  0
  4 35  1  0  0  0  0
  5 22  1  0  0  0  0
  7 40  1  0  0  0  0
  9 26  2  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 13 18  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 23  1  0  0  0  0
 14 27  1  0  0  0  0
 14 37  1  0  0  0  0
 15 24  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  2  0  0  0  0
 17 27  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 25  2  0  0  0  0
 24 36  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439220

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
308
273
165
307
6
254
60
245
105
288
85
148
277
326
107
88
232
84
178
292
203
197
96
69
272
311
144
238
83
16
48
77
239
209
23
300
222
237
234
139
262
230
190
289
264
98
65
109
206
123
330
185
184
338
62
266
269
229
274
255
189
163
248
50
154
179
18
324
296
200
284
2
231
280
150
297
192
70
74
233
76
114
210
270
52
11
182
268
303
36
315
7
316
298
246
160
193
29
281
75
20
295
194
279
186
108
4
43
152
240
241
126
89
339
137
146
97
166
94
132
249
129
90
258
278
216
177
134
32
204
155
195
124
116
57
99
102
250
100
82
34
223
157
253
161
8
121
64
101
125
259
130
290
28
224
27
25
49
317
228
140
263
22
164
120
81
215
167
145
260
217
40
251
122
236
173
242
33
71
252
335
118
3
172
285
191
87
79
67
183
51
291
306
286
106
247
257
42
276
9
299
135
5
226
26
341
143
53
313
283
340
127
214
169
261
244
78
92
220
168
180
196
72
138
103
131
63
47
318
301
205
282
267
141
321
212
328
202
149
35
153
112
147
293
31
199
322
171
19
309
170
329
95
314
227
91
46
56
176
10
305
110
336
24
136
323
243
294
115
37
128
111
104
271
337
17
175
15
54
156
325
343
45
133
302
162
119
59
181
333
331
41
151
332
58
198
188
201
207
275
174
211
86
159
30
334
68
44
117
187
265
310
142
93
221
304
158
66
38
287
21
14
342
13
213
61
218
208
80
113
235
256
312
225
219
319
12
327
55
320
73
39

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 1.51
10 -0.77
11 -0.77
12 -0.7
13 0.05
14 -0.53
15 -0.57
16 -0.66
17 -0.85
18 0.54
19 0.28
2 1.51
20 0.28
22 0.28
23 -0.07
24 0.04
25 0.14
26 0.87
27 0.55
3 -0.56
35 0.4
36 0.15
37 0.4
38 0.4
39 0.4
4 -0.68
40 0.5
41 0.5
42 0.5
5 -0.55
6 -0.54
7 -0.77
8 -0.7
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 14 donor
1 16 donor
1 17 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 13 15 24 cation
4 2 10 11 12 anion
5 13 15 23 24 25 rings
5 3 18 19 20 21 rings
6 14 16 23 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0006B3B400000001

> <PUBCHEM_MMFF94_ENERGY>
9.9512

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.564

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 18057868333838365423
11315621 136 18118403084460337387
11315621 246 18269565948896962718
11552529 35 18200310992238253888
12403259 226 18118966889487115312
13004483 165 18118115875422919793
13103583 49 17775014466139650089
13544653 18 18334303032507393616
1454969 45 18335704988044338492
14787075 74 18334017203077299656
15352361 1 18410853270111754151
15415430 10 18413387648666410677
15537594 2 18338252508686977443
16110190 28 18341902857316100051
17492 89 18193556894953094667
18336668 15 18187085099995794461
19141452 34 18268153067744327889
20775530 9 18268698567335172619
23402539 116 18333733502711229506
23559900 14 18411972577339522873
314194 84 18336837467012767088
46194498 28 16661503968130347789
463206 1 18334583451317405227
6431902 208 18408325514212233891

> <PUBCHEM_SHAPE_MULTIPOLES>
479.75
13.47
4.28
1.14
0.09
1.18
0.06
-10.34
0.21
-1.05
-1.2
-1.83
-0.05
-1.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
994.041

> <PUBCHEM_SHAPE_VOLUME>
275.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
