135069
  -OEChem-05082405053D

 59 58  0     1  0  0  0  0  0999 V2000
    0.8903    1.4429   -1.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3559    3.3096    1.3907 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283    3.3798   -0.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742   -1.5604   -1.9163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8729   -2.6695   -0.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    1.8100   -0.0295 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2040    2.8443    0.0484 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2565    2.3812    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605    2.3325   -0.4834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9450    1.1344    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6158    0.6131   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0710    0.0957    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854    1.3933    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936    1.6043   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916    1.1165    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3999    0.6230    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4336   -0.0650   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9630   -1.2772    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5285   -0.3946    0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616   -4.0613    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -3.6378    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765   -2.4695    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475   -2.8688    0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5053   -2.7327   -0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402   -2.3438   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212    0.9071    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360    3.7274   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109    3.2978   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1468    2.6553    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    2.1232   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2510    2.0245   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8010    1.4561    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3552   -0.3178    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    0.3572   -1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2137   -0.2326   -0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7703   -0.7891    0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2769    0.4642    0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033    2.5330   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2197    1.2234    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6967    1.5150    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2641    0.9366    1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391    2.2416   -1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551    2.5342    1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3263   -0.1690   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3607    3.0631   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9687   -1.5062    0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653   -1.0784    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2825   -1.2870    1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7182   -0.7020   -0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4510    0.0342    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792   -4.6287   -0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578   -4.7301    1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   -4.5357    0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -3.1241    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970   -3.0547   -0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8261   -2.2797    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368   -3.2520   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -1.8042   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069   -1.2974   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 42  1  0  0  0  0
  2  7  1  0  0  0  0
  2 43  1  0  0  0  0
  3  9  1  0  0  0  0
  3 45  1  0  0  0  0
  4 25  1  0  0  0  0
  4 59  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 15  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  3  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  3  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 22  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 24  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  2  3  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 25  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135069

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.68
11 0.14
13 -0.29
14 -0.29
15 -0.29
17 -0.29
18 0.28
2 -0.68
20 0.14
22 -0.29
23 -0.29
24 0.06
25 0.66
3 -0.68
37 0.15
38 0.15
39 0.15
4 -0.65
42 0.4
43 0.4
44 0.15
45 0.4
5 -0.57
55 0.15
56 0.15
59 0.5
6 0.28
7 0.28
8 0.14
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 19 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 25 anion
4 20 21 23 24 hydrophobe
5 10 11 12 14 16 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
3

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00020F9D00000001

> <PUBCHEM_MMFF94_ENERGY>
18.2491

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.963

> <PUBCHEM_SHAPE_FINGERPRINT>
10316853 100 18334579031427182426
1100329 8 18411695487687152306
13111901 25 18201437013501731887
13122387 1 17402886731720452994
13533116 47 18413388743735982545
1361 2 18408886234818802177
14114211 68 18042144123702451174
14784336 7 18059563746397724449
15110567 62 18409166584640558114
15483637 11 18120094141633715579
15927050 60 18268710687395421567
16760501 71 18410856538824933755
21197605 99 18411141346527506563
338550 245 18335701697640018540
3680242 22 18341337673747543619
5047190 2 18271793666776609351
5309563 4 18120937205380220832

> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
15.22
5.39
1.04
36.94
2.11
-0.19
-0.84
3.29
-7.71
0.78
-0.06
0.15
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
919.247

> <PUBCHEM_SHAPE_VOLUME>
297.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$