5350
  -OEChem-04162413533D

 21 20  0     1  0  0  0  0  0999 V2000
   -3.1196   -0.5263    0.5207 S   0  0  1  0  0  0  0  0  0  0  0  0
    4.8934   -0.9856    0.2115 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8644   -1.7904   -0.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198   -0.1561   -0.3776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119    0.4017    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889    1.4566   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9508    0.7198   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225    1.1272    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921    0.2512   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141   -0.4981   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403    0.3186    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428   -0.5821   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173    2.4367    0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253    1.5330   -1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463    1.6898    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449    0.7643   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    1.9312   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932    1.0968    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7337    1.2382    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4583   -0.3747    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4858    0.3409   -1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5350

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
261
235
242
111
233
165
45
62
262
7
234
218
4
70
198
83
203
93
264
41
51
159
286
272
128
164
101
88
265
251
48
192
183
96
208
273
97
207
16
206
285
42
180
22
287
163
280
56
151
169
222
32
188
55
77
284
288
69
71
123
247
189
90
267
85
176
155
254
185
99
196
28
211
282
201
30
140
231
200
79
122
6
129
255
193
40
232
283
219
253
19
35
156
23
94
281
47
9
236
66
199
160
277
109
60
202
152
223
259
170
54
216
27
257
245
215
58
108
204
205
130
25
50
57
238
224
270
143
14
11
104
133
52
248
186
102
136
173
110
20
274
98
237
269
258
5
134
44
81
276
187
112
37
18
137
46
91
217
82
177
148
191
36
49
209
275
246
12
271
157
43
1
279
64
243
127
158
212
120
72
78
228
74
263
266
149
249
166
239
80
100
59
229
8
230
53
3
61
194
244
146
190
268
197
68
87
63
179
213
161
119
240
252
17
144
260
13
220
65
24
175
278
125
214
241
226
210
195
168
118
147
171
67
256
89
121
172
103
31
84
221
113
250
225
86
145
95
135
73
139
124
26
162
76
34
138
141
117
107
21
167
38
15
10
75
105
154
132
227
115
153
181
178
184
114
182
150
29
174
106
142
92
33
131
126
116
39

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 0.11
10 0.57
2 -0.27
3 -0.5
4 -0.55
7 0.19
8 0.25
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
000014E600000002

> <PUBCHEM_MMFF94_ENERGY>
3.8447

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 9943518635693178586
10149128 111 10303810995054525714
114248 4 14996290218944332498
12346645 44 9871753481214027908
12555020 224 18410564098917971199
12815109 37 18410009927465778130
12932764 1 16805869797528345449
13081056 2 8286197253943780434
14251710 61 18189624997831638363
14251731 8 18334293132918610029
14252887 29 17561089064560738310
14390081 3 9079127643599657185
177051 138 18343585169792897632
17834072 8 18187076235826626701
18186145 218 15647333090932467805
20201158 50 18412549794735853583
20645477 70 18411138051807101030
20767249 213 11383823866232602379
20828058 44 18272933804272671146
20871998 22 18058459716258254292
21119208 17 15791736291041140842
21293036 1 13695589957406756380
22485316 2 18408602569704045760
23402539 116 18059569162441272021
3248919 1 16844748524412604057
449060 50 10447928377700394801

> <PUBCHEM_SHAPE_MULTIPOLES>
202.64
9.83
1.44
0.69
2.61
0.11
-0.04
4.06
-0.03
-0.1
0.05
-0.05
0.02
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
348.488

> <PUBCHEM_SHAPE_VOLUME>
135.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$