87253507
  -OEChem-09042102023D

 26 25  0     1  0  0  0  0  0999 V2000
   -1.2500   -1.5514    1.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639    1.9493    0.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965    0.5155    0.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548   -0.2756    0.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303    0.4234   -0.7119 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152   -1.4104   -0.8963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003    1.9634   -0.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245   -0.5163    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540   -1.4030    0.2347 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8415   -0.1969   -0.4346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1621   -0.8765   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8993    0.7574    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895    0.6212   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -0.9955    1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229    0.4150    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180   -2.4056   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680    0.2938   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -0.8074   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846   -1.5680   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781    1.2401   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667   -1.1748   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352   -2.0465   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514   -2.1685    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475    2.5663    0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554    2.6890   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1869    2.2632    0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
87253507

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.33
11 0.3
12 0.66
13 0.69
2 -0.65
20 0.37
21 0.36
22 0.36
23 0.4
24 0.5
25 0.37
26 0.37
3 -0.57
4 -0.57
5 -0.73
6 -0.99
7 -0.8
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
1 7 donor
3 2 3 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0533620300000001

> <PUBCHEM_MMFF94_ENERGY>
12.5105

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.859

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411981390168548648
11031198 65 18201443601078873166
11132069 177 18040438793688246175
11715629 250 18201146728370346469
122479 349 18408042926664569173
13764800 53 18041569129963885979
14325111 11 18410573955371529807
14350558 41 9295280672958341209
15775835 57 18334290929363198517
170605 34 18409726257444352486
18186145 218 18059021587689580855
20211469 26 11097851895686113303
20281407 28 9583522031304440566
20645464 45 18260546744549239079
20653085 51 18272092664866069395
20828058 19 7997972383950470855
21028194 46 18335141964374456759
21524375 3 18334287656677240279
23402539 116 18337376236263109430
23500284 214 18335141998544323624
25 1 18411418371732982070
276578 36 17458346286607722450
305870 269 18041267760493133163
581208 293 8790591598967851382
6333449 129 18262235637596695731
81228 2 17605567758362635435

> <PUBCHEM_SHAPE_MULTIPOLES>
229.11
6.44
1.75
0.93
0.03
0.41
-0.04
2.86
0.06
0.17
-0.19
0.08
-0.32
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
438.858

> <PUBCHEM_SHAPE_VOLUME>
138.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$