52921898
  -OEChem-04252408323D

 56 56  0     1  0  0  0  0  0999 V2000
    0.5925   -3.6140    0.2328 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678   -3.6390    0.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0356    3.6363    2.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330    4.1611    1.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273   -2.7569    0.9007 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2161   -2.2393    0.3851 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8030   -2.5165    0.1450 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9261   -2.0121    1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407   -0.6059    1.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543   -1.2941    0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913    0.3539    1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857   -0.2823   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171    0.1517    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0663   -0.2387    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447   -0.2493   -1.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9046   -0.4674   -0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3487   -0.8263   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804    1.1580   -2.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1962   -1.0140   -1.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    1.9351   -2.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761    1.5960   -1.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3652    2.5948   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848    2.6163    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973    3.5526    1.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655   -2.8946    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924   -1.6292   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826   -2.5016   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599   -2.6825    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494   -2.3139    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738   -0.3701    2.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8615   -1.2437    1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966   -4.4266    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253    1.3336    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687    0.5371    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -0.5863   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170    1.0916   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315    0.5497    0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813   -1.1516    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3234   -0.7793   -2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -0.7470   -1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8898    0.4397   -1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4582   -1.2719   -1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7901   -0.0345    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3691   -1.7484    0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4332    1.5874   -2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2237   -0.0969   -2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7995   -1.8200   -2.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2239   -1.2714   -1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    2.9321   -2.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935    0.5885   -1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781    1.6019   -2.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903    2.3418   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779    3.6010   -1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165    2.9624    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931    1.6147    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750    4.2413    3.1446 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
  2  7  1  0  0  0  0
  2 32  1  0  0  0  0
  3 24  1  0  0  0  0
  3 56  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  2  0  0  0  0
  9 30  1  0  0  0  0
 10 12  2  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  2  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52921898

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.3
10 -0.29
11 -0.29
12 -0.29
13 0.14
15 0.28
18 -0.29
2 -0.68
20 -0.29
21 0.14
23 0.06
24 0.66
25 0.1
26 0.1
3 -0.65
30 0.15
31 0.15
32 0.4
33 0.15
34 0.15
4 -0.57
45 0.15
49 0.15
5 -0.05
56 0.5
6 -0.05
7 0.51
8 0.23
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 24 anion
4 20 21 22 23 hydrophobe
5 11 13 14 16 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0327862A00000001

> <PUBCHEM_MMFF94_ENERGY>
14.3812

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.73

> <PUBCHEM_SHAPE_FINGERPRINT>
10816530 23 17246965434130205685
11408170 132 18263623175344744655
14068700 675 18338798901994971508
14114206 34 17692021189175884973
14251757 17 17313660447781081669
21315764 21 17822867492454843085
3380486 77 17313936412304228618
463206 1 18411420635281292199
513532 50 18059291066944160868
59682541 52 18261942021501645175
6669772 16 18054498386227402665

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
10.51
5.05
2.25
23.79
1.44
0.26
-5.11
7.71
-4.89
-2.55
-0.51
1.92
-1.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
903.178

> <PUBCHEM_SHAPE_VOLUME>
286

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$