146149845
  -OEChem-07222408093D

 42 44  0     1  0  0  0  0  0999 V2000
    1.9987    1.1445    0.0513 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3962    1.0774    1.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236    2.0951   -0.9352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -2.1367    0.8390 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349    1.3207    0.2292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690   -1.1861   -0.6536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199    1.3137    1.3425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6996    1.2534    0.3306 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4342   -1.0996   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174   -0.4893   -0.6996 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3611   -0.2683   -1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228   -1.0706    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724    1.1822   -1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3190    0.3623    1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787   -1.3683   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808    0.1848    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462   -1.9026   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951   -1.1680    0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8942    0.2403   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1838    0.0838    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3706    0.1777   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3428    0.2534   -1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046   -2.1356   -1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584   -0.3362   -1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999   -0.2833   -2.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3605   -0.7208   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9603   -1.6415    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3791   -1.5604    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213    1.4655   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582    1.8818   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051    0.5623    2.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000    0.5303    1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835   -0.5058   -1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791   -2.0423   -1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459   -2.8939    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -1.0681    1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0414   -1.7822    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8442   -0.5347   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9233    1.1952   -0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2353    0.8574    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1895   -0.8803    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2051    0.3206   -1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  4 15  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  3  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149845

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 1.33
10 0.17
13 0.36
14 0.36
15 0.57
16 0.23
17 0.3
18 0.09
19 0.09
2 -0.65
20 0.2
21 -0.2
22 -0.18
3 -0.65
33 0.37
4 -0.57
42 0.18
5 -0.85
6 -0.73
7 -0.21
8 -0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 22 hydrophobe
1 3 acceptor
1 4 acceptor
1 6 donor
8 1 5 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
08B611D500000001

> <PUBCHEM_MMFF94_ENERGY>
36.0476

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.464

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18337119994314221273
10498660 4 18410298046387591571
12011746 2 18408891723918764653
12166972 35 18342740689044411561
12236239 1 17704353252259198845
12596602 18 14418142816131162933
12778500 126 15502926429354382685
12838862 33 18337938082711096428
13533116 47 18060140907617089295
13583140 156 17458920330414235792
13782708 43 14045739314430261957
14528608 73 18272087193510030181
14931854 50 18272099287684879012
15183329 4 18260546689553694245
15238133 3 17095238099041752324
16945 1 17988092089009489842
17349148 13 18413386527621872163
17492 54 18337123331672797012
18186145 218 18411430501031797302
192875 21 18412547600086732225
200 152 17989205932864043761
20157964 124 18333447630252516455
20691752 17 17970366831281354376
21344244 181 16343714239578183567
221357 26 17917716781330799032
23559900 14 18341335573308030227
2871803 45 18411985736728277777
335352 9 18410858763781134062
34797466 226 15913326931160500705
351380 180 18187363225382985569
3545911 37 18412268345597473039
3680242 22 18336549309193213555
4072396 5 18261099764664742970
4340502 62 17313106337303268571
46194498 28 13973959917702232643
474 4 18261398874734966234
484989 97 18270123560348952807
57005193 9 18410572894551563449
59755656 215 18273502251383649494
59755656 520 18040709290666011175
8509985 295 18113613482654595914

> <PUBCHEM_SHAPE_MULTIPOLES>
419.07
13.73
1.81
1.27
22.23
0.2
-0.01
-2.5
-3.72
-1.1
0.09
-0.62
-0.14
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
850.276

> <PUBCHEM_SHAPE_VOLUME>
243.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
