146152634
  -OEChem-07222402333D

 54 57  0     1  0  0  0  0  0999 V2000
   -3.4035   -1.0357   -2.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602    2.7801    0.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639    1.0841   -0.6842 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059   -0.4006    1.9934 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390   -0.7453    1.1712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611   -1.5576    0.7131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9603    0.4216    0.5611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5320    0.6920   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0881   -0.6779   -1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5763   -0.8485    1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -0.5719    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457    1.3787    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222   -1.9360   -0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954    0.0123   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941    0.2899   -1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -2.8117    1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1655    1.1090    1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716    1.6459   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200    1.7896   -0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048    1.5844    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674    0.1466    0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275   -0.4391   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324   -0.0611    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7659   -0.6747   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6133   -1.1740   -1.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3438   -0.5809    2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4315   -1.5366    1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063   -1.0902    0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8809   -0.2972    1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016    1.6907    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078    2.2950   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587   -2.6477   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855   -2.4566   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1655   -0.6578   -0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5883    0.8894   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337    1.1771   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569   -0.1876   -2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   -3.5197    1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341   -2.5595    2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -3.3269    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0350    0.4428    1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4507    2.0108    0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441    1.4055    2.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602   -1.6460   -2.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471    0.1357   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    1.4308   -1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160    2.8581   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882    1.9777    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8141    2.1856    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859   -0.1180   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360   -1.5340   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8757   -0.3806    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8552    1.0279    0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3649   -1.6169   -1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 44  1  0  0  0  0
  2 18  2  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  2  0  0  0  0
  4 21  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  3  0  0  0  0
 25 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152634

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
18 0.57
19 0.3
2 -0.57
20 0.09
21 0.23
22 0.09
23 0.2
24 -0.2
25 -0.18
3 -0.73
4 -0.21
44 0.4
45 0.37
5 -0.21
54 0.18
8 0.06
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 25 hydrophobe
1 3 donor
6 6 7 8 10 11 12 rings
6 6 7 9 10 13 14 rings
6 6 8 9 11 13 15 rings
6 7 8 9 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
08B61CBA00000001

> <PUBCHEM_MMFF94_ENERGY>
64.8533

> <PUBCHEM_FEATURE_SELFOVERLAP>
58.14

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12175612980985498070
10076449 9 17313104190035884719
10319926 262 16415186871981456298
10366900 7 18340474613191827690
10674148 151 18341338782487273520
11135926 11 17821721694660856986
11315181 36 14979954774785670050
11524674 6 15913323564153924932
12403259 118 12967134938325526530
12403814 3 16588022407776419739
12553582 1 18260256443710199480
12633257 1 18260540130299545131
12788726 201 18266734693027582096
13103583 49 16056889026702423298
13288520 33 18411985745539738860
13583140 156 15195563515554717485
13782708 43 17847056671832164646
13914758 101 14835849421931558689
14178342 30 16773245088482466357
14466204 15 11095887034765275802
14617045 38 17822014189827102514
14931854 50 17967802860402385526
15183329 4 18188213109781644634
15188451 53 16271631390794626221
15537594 2 17676205767088030802
15880784 105 17274813705771509458
17349148 13 18338220644187445271
17780758 139 15482667975205344846
18186145 218 17749661986749763960
18927931 339 18413395328120755286
19489759 90 15626222407850241761
20775530 9 17533779574675103915
21069387 34 18127393756575253285
21267235 1 18261684747905887931
21403212 168 18269285582401843257
22393880 68 17385999624618230132
23035841 295 18260833674914897234
23559900 14 18335699503112768456
23728640 28 17988644138251654383
543368 44 12107788510275927678
5486654 36 18042416883768148195
559249 180 17846779598568769159
7226269 152 18200877275477070369
9981440 41 12751251285089005437

> <PUBCHEM_SHAPE_MULTIPOLES>
487.81
13.83
2.19
1.74
28.71
0.1
0.7
3.95
2.45
-1.06
-0.45
-1.28
0.63
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1037.619

> <PUBCHEM_SHAPE_VOLUME>
265.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
