71310938
  -OEChem-05112413183D

 27 26  0     1  0  0  0  0  0999 V2000
    3.0172    0.7665   -0.6671 S   0  0  1  0  0  0  0  0  0  0  0  0
    4.3017    0.6990    0.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889   -0.1362   -0.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915   -0.0213    1.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635   -0.3001    0.1555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127    0.1621   -0.6648 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9751   -0.6160   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291   -1.9505   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971   -0.5729    1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796   -0.4281   -0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    2.0659    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -0.0003    0.1289 C   1  0  0  0  0  0  0  0  0  0  0  0
   -5.1493    0.3320   -0.1437 C   1  0  0  0  0  0  0  0  0  0  0  0
    3.5487   -2.1254   -0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044   -2.7872   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575   -1.9853   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144   -0.5384    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5295   -1.4798    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    0.2573    1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904   -0.4129   -1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    3.0192   -0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.0660    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678    2.0327   -0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6886    0.1613   -1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7695   -0.4836   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5399    1.2842   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1550    0.3247    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5 10  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  ISO  2  12  13  13  13
M  END
> <PUBCHEM_COMPOUND_CID>
71310938

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 0.11
10 0.33
11 0.19
12 0.78
13 0.3
2 -0.5
20 0.06
24 0.37
3 -0.09
4 -0.57
5 -0.51
6 -0.73
7 0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 7 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
2

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
04401E5A00000001

> <PUBCHEM_MMFF94_ENERGY>
20.0779

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.388

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18411420609505810964
12346645 6 18413671301207520942
12500047 106 17385722530128502955
12932764 1 17603863390779898623
170605 34 18260268585709020742
17834072 33 18341048614243703759
20279233 1 17168148935809538947
20339313 130 18200040534242897926
20606313 2 18410011044094127588
20645476 183 17846211202623443975
20645477 70 18338516335443122111
212847 35 17632015248016550849
23048698 100 18272373040341714803
231179 274 18260544545853031284
23402655 69 18272932713261437277
3060560 45 18272091608557186398
3248919 1 18272652337754266683
522135 26 18343584014599818911
8030462 33 17346883342591942699

> <PUBCHEM_SHAPE_MULTIPOLES>
243.81
8.56
1.45
1.05
10.28
0.18
-0.34
1.52
0.52
-1.86
0.13
-0.12
-0.14
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
449.864

> <PUBCHEM_SHAPE_VOLUME>
156.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$