41969
  -OEChem-04242405123D

 65 67  0     1  0  0  0  0  0999 V2000
   -2.0113   -1.1535   -1.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370    3.9097    1.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089    0.0052    2.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908    0.5667   -0.6634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9280    0.2942    0.7549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3777   -0.7214   -1.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002    1.7890   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9446    1.5813    1.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107    2.7403    0.9345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8098    3.0268   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934   -0.4225    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335   -1.0956   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2152   -1.8872   -0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640   -0.4756   -2.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128   -0.4905    1.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036   -1.7570   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -1.7867    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723   -2.5000    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094   -1.1600    1.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108   -1.5705    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576   -3.1816   -1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264   -3.6750    1.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744   -0.3834   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086    0.4741    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639    1.6727   -0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2040    2.4951   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3467    3.7056   -1.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5554    0.8220   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043   -0.4068    1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107    2.0488   -2.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634    1.5510   -1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9987    1.8778    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181    1.4802    2.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    2.5192    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2563    3.8406   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8383    3.3958   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1588   -2.7601   -1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8478   -2.2359    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2676   -1.6051   -0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1939    0.1989   -3.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8629   -1.4086   -3.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8781   -0.0634   -2.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244   -2.2456   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613   -1.1925    2.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838    4.1075    1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395   -1.1850    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3296   -2.1719    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280   -2.4700   -1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261   -3.9714   -1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484   -3.6515   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1704   -3.3146    2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912   -4.3690    1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579   -4.2454    1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592   -0.7411   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836    0.2538   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146   -0.2805    3.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7054   -0.1546   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    0.8328    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0363    1.3205   -1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    2.3052   -0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1427    2.8339    0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013    1.8713   -0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397    4.2783   -1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4411    3.4007   -2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4792    4.3673   -1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 45  1  0  0  0  0
  3 15  1  0  0  0  0
  3 56  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 28  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  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
 24 25  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 26  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 27  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
41969

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
11 -0.14
12 0.08
15 0.08
16 -0.15
17 -0.14
18 0.14
19 -0.15
2 -0.68
3 -0.53
43 0.15
44 0.15
45 0.4
5 0.14
56 0.45
6 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 27 hydrophobe
1 3 donor
3 18 20 23 hydrophobe
3 18 21 22 hydrophobe
3 24 25 26 hydrophobe
3 6 13 14 hydrophobe
6 1 4 5 6 11 12 rings
6 11 12 15 16 17 19 rings
6 4 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000A3F100000002

> <PUBCHEM_MMFF94_ENERGY>
83.8496

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.398

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18341335582816265564
10794284 68 17701564981070863923
10871710 139 18343308080004683193
10928967 22 10231769868496860124
12714826 92 17345736517995116419
12788726 201 18199729377074440559
13583140 156 17682690523381008947
13590594 115 17541658319160597098
14251764 38 18262798446101130372
15021287 119 17977100163481611018
15131766 46 18342466949457113697
15163728 17 18339657710807637670
15484559 13 15031673881468341151
16991981 162 17416982641981202784
20764821 26 18341611551434452288
21033648 144 17894630379286024838
21033648 29 15864064343686347974
21049683 271 18193549207019495311
21095088 737 18410291449629418564
21120745 212 18059859506493586193
21709351 56 18267866082440705286
21864079 5 18267305326687648682
22907989 373 18058150757854531301
22956985 138 15299745867687778994
23559900 14 16269090217945442562
25265897 201 17699594470706913685
2838139 119 18334577945702075108
312425 83 17844827914206572028
474 4 18260827077613359746
57527293 21 18057343703820132995
6034566 193 18337121171562567020
633830 44 18118972377511093859
6371009 1 18337375120452898744
9981440 41 18114180886779260370

> <PUBCHEM_SHAPE_MULTIPOLES>
538.04
11.08
4.57
2.25
17.95
1.99
0.15
10.27
-5.79
4.25
0.35
-2.28
0.18
-3.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1116.683

> <PUBCHEM_SHAPE_VOLUME>
306.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$