81272
  -OEChem-09222618333D

 25 24  0     0  0  0  0  0  0999 V2000
    2.1279   -0.1325    0.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694   -0.5368    0.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277   -0.1045   -1.5355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629    1.6676   -0.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925    2.3630    0.3784 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402    0.9508    0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153    0.1808   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155    0.7734    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421   -0.8572   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343   -0.8512   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2985   -1.1244    0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3619   -2.3290    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381    0.6394    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298   -1.8067   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885   -0.2646   -1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925   -0.2662    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476   -0.6068   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439    2.5086    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056    2.9184    0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0941   -1.6782    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7098   -0.1842    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638   -1.7009    1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3978   -2.6048    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6973   -2.9272   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350   -2.5924    1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  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  1  0  0  0  0
  6 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81272

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
10 0.28
18 0.36
19 0.36
2 -0.43
3 -0.57
4 -0.57
5 -0.99
6 0.39
7 0.66
8 0.66
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00013D7800000001

> <PUBCHEM_MMFF94_ENERGY>
11.2222

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 17894901936908877406
10857977 72 18131346384760016400
11031198 65 11819262374102070209
11769659 78 18259702289907718458
12500047 106 18118956997354194556
14128692 85 18186809088275317788
18186145 218 12252191736239066742
20645477 70 18122336046306779407
20671657 53 17530967998872491318
20871998 184 18131349670130501254
20871998 22 18266457796796673457
21061003 4 17346882247216799553
21501502 16 18339371863074593601
22959321 105 18261109643506268084
232386 152 18409455799101116735
23402539 116 18198611139109841781
23559900 14 18268140960489599906
25 1 11746924378581472215
3086196 2 18412542093801222930
5493415 88 18412259570873578017
568465 68 17346883363924484283
5902787 121 18411419526989403570
75552 356 18339361851289087520

> <PUBCHEM_SHAPE_MULTIPOLES>
218.5
6.41
2.09
0.85
2.89
0.26
-0.21
-5.13
0.85
-1.42
0.3
0.31
-0.03
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
412.712

> <PUBCHEM_SHAPE_VOLUME>
135.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$