54035936
  -OEChem-04232402243D

 56 55  0     1  0  0  0  0  0999 V2000
    4.9317   -2.4924    0.6030 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9393   -2.0486    1.5483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4981   -1.4352   -1.7124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1996    0.1988   -0.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9425    2.1347    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275    2.3989    1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208    2.6637   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8982    1.9035    2.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281    2.3753   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663    2.1891    2.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7782   -0.3888   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0853   -1.3578    0.4093 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8433    3.3347   -1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3140    3.1655   -1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1146   -1.5866   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964   -2.7074    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932    1.0250   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971    1.7520   -1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4117   -2.0900   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7821   -1.8674   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8098   -2.1657    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072   -1.7574    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702   -2.2700   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3843   -0.9737   -1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420    2.6141    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489    1.0569    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214    3.4760    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250    1.9137    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    2.1830   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247    3.7397   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2939    2.3751    3.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265    0.8230    2.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.3272   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0043    1.7009    2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5668    3.2648    2.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6474    1.8151    3.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786   -0.7430   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8586   -0.3734   -0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9176   -0.8800    1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134    4.3718   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650    3.6639   -0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674    3.7091   -2.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3368   -1.0929    0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749   -0.8164   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196   -3.2377   -0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5024   -3.4407    0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756    1.4756    0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107    1.3054   -2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8932   -2.8081   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1916   -2.5870   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236   -2.3675   -1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8664   -1.6784    1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   -1.2648    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179   -2.7626   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6753   -2.0371    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1392   -0.7160   -1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2 55  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
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  2  3  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 20  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 21  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  2  3  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 24  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  2  3  0  0  0
 20 51  1  0  0  0  0
 21 23  2  3  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54035936

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.28
11 0.14
12 0.42
13 -0.29
14 0.28
16 0.14
17 -0.29
18 -0.29
19 0.06
2 -0.4
20 -0.29
21 -0.29
22 -0.15
23 -0.15
24 0.66
3 -0.65
33 0.15
4 -0.57
40 0.15
47 0.15
48 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.4
56 0.5
7 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 24 anion
4 15 16 19 21 hydrophobe
5 5 6 7 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
4

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
033885E000000001

> <PUBCHEM_MMFF94_ENERGY>
6.8339

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
11513181 2 17916044389801155494
12788726 201 17988935504453541097
13165054 235 18271238336316334501
14117953 113 17976541606878527716
14464042 87 18343303690858862383
17093844 170 18049156963209012796
3014063 31 18335982064351649812
469060 322 18191298286814093587
7064713 232 18128545864246195688

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
13.21
4.93
1.86
4.37
1.63
-0.98
-5.5
1.93
-1.21
-0.25
2.16
1.23
-5.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
887.908

> <PUBCHEM_SHAPE_VOLUME>
289.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$