53477844
-OEChem-09032121183D
21 20 0 1 0 0 0 0 0999 V2000
-2.4225 -0.0442 -1.7514 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5860 -2.0497 0.1047 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7417 2.0969 0.2867 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2768 -1.2745 1.8798 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4219 1.2530 1.2078 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1872 1.2139 -0.5714 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4312 -0.8143 -1.3407 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5343 0.2365 -0.6699 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7138 -1.0161 -0.3311 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3623 0.7480 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2892 -0.7507 0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3698 0.2588 0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3845 0.1424 -0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8684 1.0370 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1925 -1.3968 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7964 0.7275 1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2790 0.1616 0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8834 -0.3492 -2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0307 -1.7593 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2682 2.3767 1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8780 1.1770 -1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 18 1 0 0 0 0
2 9 1 0 0 0 0
2 19 1 0 0 0 0
3 10 1 0 0 0 0
3 20 1 0 0 0 0
4 11 2 0 0 0 0
5 12 2 0 0 0 0
6 13 1 0 0 0 0
6 21 1 0 0 0 0
7 13 2 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
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
53477844
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
132
265
118
69
230
117
166
144
97
199
212
37
53
134
189
248
130
260
35
250
13
140
229
234
137
237
136
226
201
50
54
211
91
247
36
16
273
48
259
151
182
188
43
191
65
176
208
5
239
213
145
216
31
28
262
27
83
96
21
233
46
271
20
206
148
89
127
114
76
266
193
11
152
203
205
115
282
66
173
62
278
258
9
139
218
52
280
75
194
95
187
225
149
4
143
47
156
154
217
79
162
2
235
186
112
256
119
141
107
155
253
179
38
214
51
232
222
164
257
167
61
18
245
202
200
251
236
180
276
153
82
192
7
60
246
241
105
210
100
32
171
263
44
98
99
169
281
108
221
146
94
34
77
56
242
157
71
19
68
240
183
41
184
261
174
86
269
147
204
197
39
23
14
252
101
30
90
17
72
103
196
122
219
88
8
81
128
135
24
244
207
67
126
123
116
10
15
231
227
93
22
277
58
163
42
190
111
270
33
274
129
160
238
109
255
87
121
198
113
264
74
3
215
209
73
40
49
267
78
175
168
150
85
92
249
185
272
106
224
165
172
80
177
26
228
254
70
159
57
268
102
12
142
6
223
64
55
195
29
120
181
124
25
161
63
275
170
138
104
131
110
45
220
59
243
133
279
84
178
158
125
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 0.28
11 0.51
12 0.57
13 0.72
18 0.4
19 0.4
2 -0.68
20 0.4
21 0.5
3 -0.68
4 -0.57
5 -0.57
6 -0.65
7 -0.57
8 0.28
9 0.34
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 6 7 13 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
13
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1
> <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>
63
> <PUBCHEM_CONFORMER_ID>
033001D400000001
> <PUBCHEM_MMFF94_ENERGY>
17.9163
> <PUBCHEM_FEATURE_SELFOVERLAP>
55.914
> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16328480806332763482
12808571 1 18188503375553680857
12897270 3 17773022266654201164
15775835 57 17531515568368534524
16945 1 18270954773162447706
17357990 137 18265044730633209504
17834069 17 17458905921030923011
19837323 101 18343023298134853923
20361792 2 12823295723230707097
20653085 51 18338815445549729456
20828058 43 14707218707506718446
21028194 46 17167861967464077074
22802520 49 17988925595441671881
369184 2 10737275883414618751
430814 3 18187369774838963897
5084963 1 17822558490979835194
549884 4 17988357066331404169
81228 2 17026585860124260010
> <PUBCHEM_SHAPE_MULTIPOLES>
226.45
4.24
1.67
1.41
0.72
0.02
0.04
1.87
-1.37
-0.76
0.34
0.05
-0.25
-0.08
> <PUBCHEM_SHAPE_SELFOVERLAP>
447.035
> <PUBCHEM_SHAPE_VOLUME>
133.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$