146149833
  -OEChem-06142410143D

 43 45  0     0  0  0  0  0  0999 V2000
   -5.8472   -1.4337   -1.0656 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2900   -0.9555    1.0024 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208   -1.6293   -1.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783   -0.4352    0.6283 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861    1.7384   -0.2257 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    1.0992    0.6720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3639   -1.0880    0.5242 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639   -1.5545    0.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353    0.3265   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944    0.8671    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943    1.0957   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051    2.0310    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8207    2.4999   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469    3.0391   -0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598   -0.5997   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8569   -0.0349    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245   -0.1357    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3499   -1.8559   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942   -1.1419    1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192    0.3416   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516   -1.4659   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6390   -0.4705   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147    0.0144    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3754   -0.2521    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.4085    1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904    1.8446   -0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3622    2.6121   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3534    3.0336    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678    3.0604   -1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2484    4.0593   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -0.0754   -1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7370   -0.8917   -1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929   -1.1078    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9857    0.4708    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0943   -2.4172    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822   -2.5108   -1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965   -0.5170    1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963   -2.0783    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846    1.4140   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9276   -0.1818   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -1.4052    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1974    0.4132   -0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3161   -0.4886    1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 17  2  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  8 41  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 22  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  3  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149833

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.34
10 -0.33
11 -0.18
12 0.18
13 0.18
15 0.09
16 0.09
17 0.11
18 0.3
19 0.32
2 -0.34
20 0.2
21 0.57
22 0.86
23 -0.2
24 -0.18
3 -0.57
4 0.31
41 0.37
43 0.18
5 -0.21
6 -0.21
7 -0.71
8 -0.73
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 24 hydrophobe
1 3 acceptor
1 7 acceptor
1 8 donor
5 10 11 12 13 14 rings
5 4 7 10 11 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
08B611C900000001

> <PUBCHEM_MMFF94_ENERGY>
41.1425

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.683

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18340762737453133040
10090160 65 18333448764076760487
10498660 4 18335420110952271901
10670039 82 18260542307948444136
11315181 36 17313110769440258232
11578080 2 16879610597992206053
11646440 116 17775289378522247280
12107698 1 18408321107744404592
12166972 35 17385726940917510861
12403259 415 18131342016878769984
12596602 18 16588314946240777320
12838863 1 18335411400505420502
13402501 40 18413388752304662128
13583140 156 12469512468716957511
13914758 101 16153979162987875543
14251764 18 18186799171976670154
14466204 15 18408885110444699128
14790565 3 17691127033795592521
14840074 17 18201723998635854525
15183329 4 18114181917919460560
15196674 1 18338518525786258780
15537594 2 12823298974600058892
15961568 22 18335423443514617148
17349148 13 17749114404753615807
18608769 82 18342175617530100722
19489759 90 17821447963129969611
19611394 137 17897179115732022163
20281389 69 18412261753682354448
20580484 106 18338504285294243482
21267235 1 18408328803914063233
21279426 13 18196094344535812894
21315759 40 17095242532154850890
21315764 268 18408880768143689580
21344244 246 17906443678496725333
221357 26 18343305859690928116
23559900 14 18187083996110097474
23590187 156 18343300370938949698
2838139 119 18411979178608596540
350125 39 18412544305867674776
351380 180 18409450280046834254
3524813 1 18343017804782401592
3545911 37 18131353016379750302
3633792 109 16588573228499896595
4325135 7 18131068247315994207
5104073 3 18263372382475127691
513202 73 15937800819545480082
54446538 1 18260550039411647404
59755656 215 18411704279506735126
59755656 520 17749665289727970370
6138700 20 18408322202792117217
6371380 46 8502376598704503775
9981440 41 18114190700299893435

> <PUBCHEM_SHAPE_MULTIPOLES>
448.59
17.77
2.37
0.94
23.79
1.3
-0.09
-0.66
1.52
-2.76
-0.37
-0.04
-0.24
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
934.266

> <PUBCHEM_SHAPE_VOLUME>
257.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
