834
  -OEChem-06042102293D

 28 27  0     1  0  0  0  0  0999 V2000
   -0.4137   -0.4227   -0.0260 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491    1.5254    0.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3978    1.1044   -0.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7523   -0.8980    1.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9977   -1.1916   -0.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560   -1.5807    0.4155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468    1.7427   -0.4329 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366   -1.0387   -1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600   -0.7379    0.3173 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8855   -0.1987   -1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419    0.7064   -0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865    0.8116    0.1626 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3416    0.7014    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876   -0.5236    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262   -0.8726   -1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663   -2.1029   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351   -0.9393    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749   -0.4928   -2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465    0.8623   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115    0.3445   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823    1.6952   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6056    1.1936    1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437   -1.4470   -0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802   -2.5623    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081    2.6547   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256    1.8872    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606    2.4555    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2216   -1.7561    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  2  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  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 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
834

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.46
10 0.23
11 0.23
12 0.33
13 0.66
14 0.66
2 -0.65
23 0.36
24 0.36
25 0.36
26 0.36
27 0.5
28 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.99
7 -0.99
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 cation
1 7 donor
3 2 3 13 anion
3 4 5 14 anion
4 1 8 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000034200000005

> <PUBCHEM_MMFF94_ENERGY>
15.3775

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.939

> <PUBCHEM_SHAPE_FINGERPRINT>
11615757 297 17418375817744169737
12507557 5 18131343094667491848
13296908 3 18409448063896385765
14123260 362 15698008439695965243
14252887 29 15719389517271826632
14289901 80 18410290337026816299
17834072 14 17385998503225623333
18186145 218 17346329158555977079
190213 19 17240203239723286819
20279233 1 18201440229777472327
20645477 56 18265057929880281773
20645477 70 18201151040522786926
21501925 9 17894917364257208085
22169311 14 18262798467053279188
22959321 60 18411696595171620648
23532345 42 17967818270902669260
23559900 14 18187082811094489598
251288 83 16950845907556387148
9882013 296 18340487858506783261

> <PUBCHEM_SHAPE_MULTIPOLES>
258.52
9.51
1.55
1.11
0.94
0.23
-0.05
0.03
-1.7
-0.2
-0.09
0.3
-0.16
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
480.016

> <PUBCHEM_SHAPE_VOLUME>
162.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
