53423642
  -OEChem-10271504163D

 29 31  0     0  0  0  0  0  0999 V2000
    0.7679    1.4778    1.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458    0.0224    0.5355 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012    0.0110    0.5520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1234    1.3419   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528    1.3032   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050    1.3261   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    1.2887   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    1.2377   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393   -0.0267   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5899    1.4864    1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232   -0.0408   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757   -1.3212   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757   -1.3361   -0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9850   -2.1188   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9651   -2.1314   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7936   -1.2548    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468   -1.2653    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843    2.0981    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6815    1.5223   -1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525    2.0851   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060    1.5063   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468    1.1126   -2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168    1.6007    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596   -1.6519   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825   -1.6687   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080   -3.1894   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0927   -3.2019   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6793   -1.3842    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6109   -1.3925    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53423642

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.28
10 -0.01
11 -0.04
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.01
17 -0.01
2 -0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.28
4 -0.18
5 0.36
6 -0.04
7 0.36
8 -0.15
9 -0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
5 1 4 6 8 10 rings
5 2 9 12 14 16 rings
5 3 11 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
032F2E1A00000001

> <PUBCHEM_MMFF94_ENERGY>
6.8312

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 10159702361204349448
11769659 78 18409729564537742972
11796584 16 18334007268443209115
12006461 19 18409448124231714557
12410352 35 18334852784195093450
12506688 2 18343582949426771848
12596602 18 16200148841396527411
12633257 1 17345766308009217363
12670546 177 13551481375254294313
12824470 246 18410575041929872528
13103583 49 17774736332731930579
13255334 9 18408889529227834614
13551218 46 18411987970734010627
13911882 115 18060424586751091830
14123255 352 10159694702913689819
14178342 30 18056768615740265832
1420 369 18410014329554315202
14251710 61 18408324380108395159
14251751 18 18334289851553111298
14251751 93 18041555841572481213
14251764 30 17313962930065608899
146900 427 17703223052953378824
14848178 5 18409157818491390227
15209294 21 12535343493477312940
15239154 128 10087637108981016492
15239191 94 18410576214497979757
15352361 1 18409448089555809383
15375462 189 18059292174850466740
15537594 2 18341623666877213503
1813 80 17749392585152924069
18186145 218 14562538387550042316
19141452 34 18263364690067711989
193927 3 18334023786660699707
19784866 135 18412546496739008353
20261772 1 17917706920444779030
20281475 54 18411141363464451333
20291156 8 18409729555968725391
20374829 77 18259698991351534731
20403669 9 18411140238309802391
20645477 70 18041000682526308376
21250096 35 18343864420008288555
212916 134 15697734644495410727
21403212 168 18269283366330307993
21673915 165 18411699881048624330
221490 88 18334580178362499272
22620623 9 16951111881716532893
231179 274 9079115574836533540
23402539 116 16153986838242308524
235170 7 15936405654247062831
23559900 14 18411692201684275800
26918003 58 18271799069523356420
33382 64 18335994171964612515
3472631 163 8861848749142703979
4283 87 18334566945378973618
4921388 177 16298397893756573531
5104073 3 18341611499277029800
633830 44 16226054379129491205
76465 3 17895468129789330666
88748 71 18188776033031566018

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
10.43
2.33
0.98
0
0.59
-0.06
7.64
-1.43
-0.02
0.02
0.03
-0.18
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
726.099

> <PUBCHEM_SHAPE_VOLUME>
183.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
