74483
  -OEChem-04192421483D

 30 29  0     0  0  0  0  0  0999 V2000
    4.0648   -0.7532   -0.1711 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643   -1.6952   -0.7284 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968   -1.5705    0.7752 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706    0.6514   -1.8617 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5933   -0.8909   -1.7402 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    0.7402    1.7189 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262   -0.8886    1.7439 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932    1.6088   -1.3767 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532    1.8949    0.3098 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577    1.5579    1.3769 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218    1.9120   -0.3685 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124   -0.1781    1.6239 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    1.4559    1.1071 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4929   -0.1642   -1.6914 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8366    1.3767   -0.9589 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930   -0.2286    1.1402 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1914   -1.7562    0.4834 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8397   -1.1642   -0.8158 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.8385    1.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7402   -0.1260   -1.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3965   -2.0318   -0.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079   -0.8157   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -0.0192   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004   -0.0084    0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654    0.9436   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509    0.9259    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    0.4199    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396    0.3439   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -0.7020    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723   -1.2890    1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  2  0  0  0  0
  1 21  2  0  0  0  0
  1 27  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 29  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74483

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 1.38
10 -0.34
11 -0.34
12 -0.34
13 -0.34
14 -0.34
15 -0.34
16 -0.34
17 -0.34
18 -0.34
19 -0.68
2 -0.34
20 -0.65
21 -0.65
22 0.68
23 0.68
24 0.68
25 0.68
26 0.68
27 0.79
28 0.68
29 1.02
3 -0.34
30 0.5
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 19 acceptor
1 20 acceptor
1 21 acceptor
4 1 19 20 21 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
000122F300000001

> <PUBCHEM_MMFF94_ENERGY>
21.1615

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.353

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17703506597460298987
10646746 165 17988647346059506904
10863032 1 18200311017933905464
12011746 2 16081082662815621762
12236239 1 17095525093415161999
12403259 226 18201716228418108104
12403259 415 18411980264824144912
12403814 3 17561078112220163885
12788726 201 11098117960336497622
13224815 77 17561084717441807397
13581323 91 18273496771284603310
13583140 156 18201424840582693900
15375358 24 8646769988796473784
15788980 27 16773799186123090405
16752209 62 15647320910457808156
16945 1 17774726471191541573
17349148 13 18410014342338697998
18186145 218 18131634482323115893
200 152 18335420179681973231
23402539 116 18273207595515992045
23557571 272 18341332215144979089
23559900 14 18408321060641864290
296302 2 12967126129336779702
3286 77 18343299292475143833
5104073 3 18202566202408758523
74978 22 15647348488284546875

> <PUBCHEM_SHAPE_MULTIPOLES>
459.39
8.59
1.69
1.54
0.6
0.07
-0.04
-1.78
0.08
0.03
0
0.13
0.11
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
987.849

> <PUBCHEM_SHAPE_VOLUME>
252.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$