71536671
  -OEChem-04252400473D

 36 37  0     1  0  0  0  0  0999 V2000
   -1.7398    1.1810    0.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992   -1.4277   -0.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926   -2.6621   -0.7849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581    0.4088   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737    1.0263   -0.8978 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7167   -0.9323    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1251   -1.4836    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4116    2.3849   -1.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773    1.0644    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0926   -2.8020    1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -0.1205   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169   -0.2161    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070    2.1345    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145    0.8400    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003    2.0244    0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576    0.6713    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015   -0.4794    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5781   -1.6119   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3642    1.1060   -0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    0.2866   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    0.3396   -1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271   -1.6505   -0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180   -0.8159    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7223   -0.7603    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6254   -1.6328   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000    2.7645   -1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9301    2.3255   -2.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222    3.1243   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275   -3.5582    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6289   -2.6787    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1094   -3.1789    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -0.9700   -0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630    3.0599    1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923    2.8689    1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821    1.4915    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4778   -0.6127    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71536671

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
11 -0.15
12 0.08
13 -0.15
14 0.03
15 -0.15
16 -0.18
17 -0.14
18 0.71
2 -0.23
3 -0.57
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
5 0.28
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 3 acceptor
6 2 12 14 16 17 18 rings
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0443901F00000004

> <PUBCHEM_MMFF94_ENERGY>
50.7441

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.399

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 18187653552040212146
11089746 13 9367353599976813888
11543360 7 17749679514869949756
11552529 35 17415276415215813711
11796584 16 18188199897359383675
12032990 46 18342738485952788488
12549972 3 17915718943503357689
12596602 18 16128095680207915251
12623949 98 18127708208395947511
12633257 1 17346043385008222943
13103583 49 17631752563907272123
13402501 40 18336550503558839315
13911882 115 18264494064449772187
14123255 352 9439406822154947707
14790565 3 17186441789892310449
15375462 189 17632571686409472961
15475509 84 17560254565289914177
18186145 218 18117272562862911068
18785283 64 18123463036660711240
193927 3 17845942810212120606
20281475 54 18412270514492745001
20645477 70 18412818109869199401
20693207 138 18408887317266533717
21267235 1 18273220785719371102
21713013 43 18260546675919284149
221490 88 18412261735690127792
22943178 12 18338500989677817629
23402539 116 17240473711225965277
23557571 272 18041268933499571341
23559900 14 18335974277338636380
2871803 45 18260539039915954315
314194 84 18059850688261076303
3268164 11 16805316665822554245
4921388 177 18114457860704273141
5104073 3 18129658600167648298
5352402 22 18272660086107344675
59755656 520 18192708935481506973
621550 34 18195798798492509377
633830 44 13696714629005738940
9709674 26 18408884066134695307

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
10.42
2.88
1.05
6.52
0.73
-0.13
8.53
0.4
0.99
-0.14
0.43
-0.31
2.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
733.521

> <PUBCHEM_SHAPE_VOLUME>
201.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$