53481025
  -OEChem-09042100123D

 65 64  0     1  0  0  0  0  0999 V2000
   -0.0232    2.0435    2.2331 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5199    1.1475    0.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706    3.3267   -1.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622    5.0156    0.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3275    1.6069   -0.0533 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320   -2.0433    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401   -2.8985    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159   -2.7309    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805   -3.6543   -1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404   -1.3962    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3965   -0.7884    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093   -2.7422   -1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -2.2180    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2568   -2.9483   -0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355    0.6207    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890   -1.5459   -0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101   -3.1463    1.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693   -1.0628    2.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7275    0.6390   -1.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514   -0.3825   -0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506   -1.8020    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    1.3135   -1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996    2.8635    0.6491 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4888    0.8524   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104    1.2335   -3.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632    2.1765   -0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    2.6674    2.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318    3.8527   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034   -1.1338    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863   -1.6899   -0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369   -3.8281   -0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546   -3.2203    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646   -4.4808   -1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733   -4.1206   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9498   -1.4499    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9872   -0.7612    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669   -2.3942   -2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6288   -3.3309   -1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8117   -2.4338   -0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8627   -2.6085   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3614    0.9998    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280    1.2964    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3423   -4.0283    1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740   -3.3742    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037   -2.3352    2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884   -1.5085    3.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652    0.0231    2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416   -1.3978    2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744    0.0465   -1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6493   -0.3143   -1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8609   -1.0864    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7646   -2.7880    0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9798   -1.7846    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    3.3125    0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156    1.2678   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991    0.8194   -3.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2100    2.2312   -3.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    0.5984   -3.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    3.2091   -1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549    2.1944    0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313    1.8117   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694    3.6209    2.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3879    1.9658    2.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165    2.0102    3.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173    3.9815   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 64  1  0  0  0  0
  2 24  2  0  0  0  0
  3 28  1  0  0  0  0
  3 65  1  0  0  0  0
  4 28  2  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 55  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 13  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 14  2  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 19  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 22  2  0  0  0  0
 19 49  1  0  0  0  0
 20 24  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 54  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53481025

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.41
10 -0.28
11 0.14
12 0.14
13 -0.29
14 -0.29
15 0.14
16 -0.28
17 0.14
18 0.14
19 -0.29
2 -0.57
20 -0.14
21 0.14
22 -0.28
23 0.36
24 0.62
25 0.14
26 0.14
27 0.23
28 0.66
3 -0.65
39 0.15
4 -0.57
40 0.15
49 0.15
5 -0.73
50 0.15
55 0.37
6 0.14
64 0.18
65 0.5
7 0.14
8 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 17 hydrophobe
1 18 hydrophobe
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
3 22 25 26 hydrophobe
3 3 4 28 anion
4 10 11 15 19 hydrophobe
4 6 7 8 13 hydrophobe
4 9 12 14 16 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03300E4100000001

> <PUBCHEM_MMFF94_ENERGY>
36.0429

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.975

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18341897364306408854
11513181 2 18127690427115297790
12788726 201 18410583911026704748
12978246 48 18265331711789615872
1361 2 17112124145593131709
14363568 33 17687757450787093083
14394314 77 18410858806346269393
14840074 17 18338809909706325953
15001296 14 18261675964682027692
15297060 5 18060143094066881002
17818456 19 18410289207888780830
20764821 26 18268420416219635026
338550 245 18334578997452169508
437795 70 18196965247797024102
463206 1 18262802998227991144
5895379 119 18413111632946977230
6287921 2 18051700944888335822

> <PUBCHEM_SHAPE_MULTIPOLES>
557.49
10.66
6.03
2.17
5.96
3.66
-0.15
-3.14
-1.47
-4.59
0.4
1.75
0.64
-3.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1066.001

> <PUBCHEM_SHAPE_VOLUME>
343.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$