132393053
  -OEChem-06142410133D

 35 36  0     0  0  0  0  0  0999 V2000
    7.0318   -0.3427    0.4205 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5495    0.6137   -1.4647 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683   -0.4382   -1.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2657   -2.3402    0.6745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8270   -2.2253   -0.4294 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228   -0.2146    0.7314 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9840    0.2340   -0.9585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0665   -1.0617    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385   -0.8064   -0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8242    0.1192    0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182   -0.5940    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5646    0.8505   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424   -0.4016   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2754    2.0315   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1106   -0.0040    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576    0.1662    1.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684    0.0380   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3172    0.3702    1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7762    0.3954    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8567    2.9977    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2293    0.6123   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017    0.0643   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745   -1.6514   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1421    0.8112    1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5483   -0.1955    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342    0.2867    0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617   -1.4572    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2793    0.1710   -1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607    1.1622   -1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.2248    1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    0.1415    2.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082   -0.0800   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881    0.5040    2.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3723    3.8548    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5396    1.5814    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 20  3  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132393053

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.34
10 0.09
11 0.06
12 0.2
13 0.57
14 -0.2
15 0.12
16 -0.15
17 0.16
18 -0.15
19 0.17
2 -0.34
20 -0.18
21 0.82
3 -0.57
30 0.37
31 0.15
32 0.15
33 0.15
34 0.18
4 -0.21
5 -0.21
6 -0.55
7 -0.62
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 20 hydrophobe
1 3 acceptor
1 6 donor
1 7 acceptor
6 7 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
39

> <PUBCHEM_CONFORMER_ID>
07E4285D00000001

> <PUBCHEM_MMFF94_ENERGY>
36.5268

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10763959 59 17846213379961203904
10912923 1 17604140519223267275
11315181 36 17894630405171963951
11545043 162 18201999988449113803
12091667 2 18408886273864053411
12236239 1 18040152946424233110
125118 31 18412823625488877424
12616971 3 16588029021730741431
12838862 33 16271918304355084134
13668630 136 13110963132339221429
14251752 14 18412825768054344736
14251764 18 17603586344251781335
15142383 8 18131346389608897680
155225 5 18125723388203175905
15778101 99 18410012126879326393
17093844 174 18273209824540832323
17780758 139 13695870299593620365
17844677 252 18341333413240238937
190975 80 13479146700075939529
19489759 90 18341610451927403563
20281389 69 18411697678046731057
20621476 66 18261396624583728633
21033648 29 17917414458651249985
21150785 3 11959722785458711352
21521721 280 16371012944906984260
21709351 56 17703784868792327157
220451 1 17530679914009683770
23081809 10 17967524696860855922
23402539 116 18335135423033822023
23522609 53 17604448352425070348
23536379 177 18335138704747597114
23559900 14 16558743555052281186
4340502 62 11530474537403407352
5104073 3 17023466463952869929
542803 24 18040712597531638722
57634706 229 18128272112480604481
59682541 35 13118294684642397621
59755656 215 17704357649968139214
6327066 14 18263919940067989853
90127 26 18200307848617254643

> <PUBCHEM_SHAPE_MULTIPOLES>
391.83
20.07
1.9
1.19
2.88
0.39
0.05
9.66
-1.06
-6.22
0.13
1.35
0.03
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
805.96

> <PUBCHEM_SHAPE_VOLUME>
224.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
