70827800
  -OEChem-04202408023D

 34 34  0     1  0  0  0  0  0999 V2000
    2.5541   -0.0719   -0.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367    0.7775    1.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269    0.7216    1.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498    1.2593   -0.2528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9739   -1.0132   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -0.4986   -0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.7721   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798   -0.2954   -0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8681    1.3391    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9753    0.4143    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785   -2.2079    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664    2.2226   -1.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -1.9668    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593    0.9235   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -2.6847    0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9425    1.8527    0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592    1.5265    0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250    0.0536   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9955   -1.3431   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1002    0.6305   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154    0.7807    0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652    2.3785    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701   -2.7751    0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    3.2593   -1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987    2.1383   -2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478    1.9914   -2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0178    0.0584   -0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2839    1.4538   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944   -2.3426    0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4447   -3.6146    1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046    2.7308    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9349    2.1977    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0392    1.3446    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309    0.8427    2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 34  1  0  0  0  0
  3 10  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70827800

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 0.45
11 -0.15
13 -0.15
14 0.06
15 -0.15
2 -0.68
20 0.15
23 0.15
29 0.15
3 -0.57
30 0.15
34 0.4
4 0.28
5 -0.14
6 0.2
7 0.08
8 -0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
6 5 7 8 11 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0438BF1800000001

> <PUBCHEM_MMFF94_ENERGY>
37.5515

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18409730625404915702
10498660 4 17346596366073466369
10618630 7 8358260328196279021
11221954 11 17342081947233852960
11543360 7 15841546401283915021
12202030 40 12614125714101034000
122479 349 18411142475760500943
12403259 327 16298113085606068713
12633257 1 17167860872073707569
12788726 201 17686343470117458154
13583140 156 16081635772983066101
13764800 53 18267314307395673602
13965767 371 18041552637474754852
14123255 52 18412265030135759157
14787075 74 18197506327776901603
15342168 16 18261402169333806309
15775835 57 18343021077736988789
1741750 31 18342737450839465311
17834072 32 18264777729891997804
1798214 55 18412829092222186905
18186145 218 18411139104221788407
193927 3 10953744357132037209
19765921 60 18343580742119660435
204376 136 18334018319425567471
20510252 161 17832150789550770106
21041028 32 17613713722037515470
212916 134 18269820043108767536
21524375 3 18411978095928717407
21731228 192 18114176471141728402
22854114 111 18336548209866195031
23114952 82 13182724944916980731
23382010 3 14907893911781543471
23557571 272 16916219038837890758
2838139 119 16772931744964977496
474 4 18408325479846856797
49207404 50 18042424515946047435
5104073 3 18262808346453876945
58807428 26 18187631514636511914
6333272 397 18335145331781680695
633830 44 18412267233211233695
7364860 26 18199749141991788438
84936 182 18272087132911178361

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
7.95
2.68
1.24
5.69
0.94
0.23
-7.39
1.98
-0.73
0.16
-0.7
-0.45
-0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.868

> <PUBCHEM_SHAPE_VOLUME>
183.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$