70549366
  -OEChem-05082411593D

 41 43  0     1  0  0  0  0  0999 V2000
   -3.0474    0.4048   -1.3809 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258   -2.1527    2.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7704    0.1574   -0.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6896    1.3980   -1.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725    0.6617   -1.2100 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1327    2.2146    1.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354    2.9619    0.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225   -0.0584    1.1747 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3929   -0.3086    0.7491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9493    0.5258    0.0813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9478   -0.6276    0.2661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4790   -0.2689   -0.4205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1607   -0.0653    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168   -1.1442    1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6807   -1.7388   -0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6826    0.5293   -0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    0.3194   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778    0.5528    0.6848 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8022   -0.2043   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052    2.0286    0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017   -1.5113    0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339    0.4086   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1331   -2.2054   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5651   -0.2853   -1.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8647   -1.5924   -1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5862    1.5319    0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865   -1.3269   -0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196    0.9004    1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5773   -0.8615    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469   -0.5543    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4972   -2.1805   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9480   -1.8599   -1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7849   -2.3391   -0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    0.1674    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5684    0.6691   -0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376   -2.0006    1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113    1.4200   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659   -3.2233    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1327    0.1905   -2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6671   -2.1330   -1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3315    3.1665    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  3 35  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 20  1  0  0  0  0
  6 41  1  0  0  0  0
  7 20  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70549366

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.45
10 0.44
11 0.28
12 0.29
13 0.3
14 0.58
16 0.66
17 0.57
18 0.27
19 -0.14
2 -0.57
20 0.66
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.65
30 0.37
35 0.5
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.5
5 -0.57
6 -0.65
7 -0.57
8 -0.59
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 18 anion
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
3 3 4 16 anion
3 6 7 20 anion
6 19 21 22 23 24 25 rings
7 1 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
4

> <PUBCHEM_CONFORMER_ID>
04347F7600000002

> <PUBCHEM_MMFF94_ENERGY>
62.8258

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.258

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 11239705363096453198
10366900 7 18410018719242792578
10670039 82 16878220853432516268
11135609 201 11314609661421441918
12166972 35 16559032679718823192
12236239 1 16702303446827236915
12403259 415 18259987097889697425
12516196 113 18273216374919690402
12596602 18 15697996298108853586
12616971 3 17131844183063117651
12760667 363 18195255417137906826
13167823 11 17846779636938936790
13533116 47 18411698759961822954
13544592 145 18260828202393313179
13583140 156 18196378228250672026
13668630 136 17988929954997521390
13911852 28 17914904132525731614
13914758 101 17703230607832201593
14347329 18 17241040998859264917
15183329 4 18342177726501253495
15188451 53 15697995189600661406
15575132 122 15574989525561909279
15788980 27 16487257664084405263
17349148 13 16558757818765056998
17844677 252 18272934916521884569
17857418 61 16272206379499192759
1813 80 17631746971928196948
18222031 100 17775011155110072606
19784866 240 16917074343168083638
19958102 18 18338223968867478311
20369508 70 18343863308455686730
20645477 70 18130790088080162702
20681677 155 16588032337434846826
21033648 29 17967810565758019161
21279426 13 18337099078235563405
2132832 1 17131838655208411576
21521239 73 18271231803497295495
22061861 79 18342455937086522135
221357 26 18410009905859430212
2215653 11 18408324375845173830
22224240 67 8358246021960961468
22393880 68 18335417997411936315
23081809 10 16415479380934781321
23402539 116 17561086869484309937
23559900 14 18409166649070556712
29717793 49 17346882242990559628
3004659 81 17132115745028449092
465052 167 17918280844340062126
495365 180 18341885333965499218
5104073 3 17060345157832752019
542803 24 15068623794347724343
59682541 52 18340198605254817439
59755656 215 18187926132239547647
59755656 520 18335152968713893435
960060 61 18335709342924548110
9971528 1 18409728491012398052

> <PUBCHEM_SHAPE_MULTIPOLES>
473.16
15.99
2.11
1.59
5.18
0.6
-0.02
-2.81
6.1
-2.57
-0.57
0.34
-0.08
1.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
1000.536

> <PUBCHEM_SHAPE_VOLUME>
266.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$