57517957
  -OEChem-05092401543D

 38 39  0     1  0  0  0  0  0999 V2000
   -1.3845    1.4117   -1.2028 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1997   -2.6864   -0.7315 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006   -3.3823   -0.9124 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8473    1.9162   -1.1902 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9664    2.9399   -0.8112 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602   -0.1032    0.5593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520    0.9591    0.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522    2.2361    1.9584 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1580    2.8860    1.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3355   -0.9784    1.0924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -1.6661    1.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824    1.1939   -0.0386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0393   -1.3491    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893   -0.9275    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729    1.3002   -0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367   -0.9301    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0238   -0.5248    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0334    0.2229   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996    0.1609    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -2.5788   -0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5865   -2.1598   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -2.9841   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7811    2.6116   -1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189    2.1994    1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4569   -1.4817    1.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5207    1.7144   -0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448    1.3222   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7311    0.4658   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    1.1909   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    0.4220    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013   -3.9451   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9393    2.7351   -2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7978    3.4677   -0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7047    2.6312   -2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8682   -2.3418    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1008   -1.7804    2.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2168   -0.7044    1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149    1.2159   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 26  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 26  1  0  0  0  0
  8 24  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 15 23  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
M  CHG  1   8  -1
M  END
> <PUBCHEM_COMPOUND_CID>
57517957

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.12
10 0.31
11 -0.71
12 0.17
13 0.05
14 0.23
16 0.08
17 -0.15
18 0.12
19 -0.09
2 -0.18
20 0.19
21 0.18
22 -0.15
24 0.91
25 0.26
26 0.96
3 -0.19
30 0.15
31 0.15
4 -0.34
5 -0.34
6 -0.36
7 -0.34
8 -0.9
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 11 acceptor
1 23 hydrophobe
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 8 9 24 anion
5 10 11 14 18 19 rings
6 13 16 17 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
036DA78500000002

> <PUBCHEM_MMFF94_ENERGY>
59.8947

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.731

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18126305235716007616
10319926 262 18040987441268749266
11595378 159 15574711348655948893
12403259 118 18114735048929082248
12403259 415 18261968366240337291
12422481 6 18264187219860769648
12596602 18 16081649022909896489
12769317 202 18342736304077747344
13402501 40 18263640671580570212
13583140 156 18263649480933612291
14341114 328 16805881913552206720
14468879 13 18334575763267851921
14848178 96 18409167671246626541
15575132 122 18116163352961714844
15961568 22 17894920666871353093
17868525 174 18043805390966053290
18186145 218 17844818168830649560
20681677 76 18410294683850627363
21033648 29 18339076094251530320
21304303 282 16840464913353149894
21756936 100 17462289355192557176
21860390 5 18057606460579943606
22182313 1 18335149695695579479
23557571 272 18041008353469781035
23559900 14 18115591430900732918
3298306 158 18413105095368338452
4371632 12 17343759746380569849
495365 180 18341602677387504519
5104073 3 18260836968664411483
5252454 2 18199196259604738970
5265222 85 17975716188429070060
7808743 9 18047762778238357180

> <PUBCHEM_SHAPE_MULTIPOLES>
483.55
10.89
4.09
1.44
5.09
0.38
0.3
-7.54
-0.87
-2.35
-0.93
-0.04
-0.62
2.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
1011.477

> <PUBCHEM_SHAPE_VOLUME>
277.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$