146149864
  -OEChem-06142410143D

 43 45  0     0  0  0  0  0  0999 V2000
    4.9439    1.3156   -0.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026   -1.5428   -0.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838    2.9006    0.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217   -2.6490    0.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147   -0.4612    1.6809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500   -0.0899    2.2610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351    1.1332   -0.6396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4603    0.2763    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1376    1.7012    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837   -0.4937   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947    1.8341   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7745   -0.1751    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374    1.7193   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311    0.8887   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349    0.6793   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5683   -0.9116   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176   -0.7070   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920    1.4793   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131   -0.4980   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3560   -1.2977   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9982    0.4051   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136   -0.8295    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2206   -1.5123   -1.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936   -3.1649    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0666    2.2687    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046    2.1709    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394   -1.5713    0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9493   -0.3167   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0919    2.8944   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124    1.4456   -1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1242   -0.4247    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9429    0.8999   -0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197    0.1892   -1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    2.5578   -0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227   -0.9218    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9479    0.9236   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9266    0.1509   -1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7497   -1.5034    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9421   -0.5716    1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7988   -2.0453   -2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763   -4.2550    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778   -2.8343    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249   -2.9455   -0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  2 17  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  2  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 33  1  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 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 23  3  0  0  0  0
 17 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149864

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
96
50
106
72
119
160
30
51
116
65
73
54
141
47
131
157
100
83
114
25
175
15
67
173
34
105
27
164
81
132
12
45
136
171
7
39
118
61
94
150
48
32
86
154
97
93
58
153
169
133
147
90
159
68
130
60
52
35
172
66
179
69
43
117
9
180
76
40
128
137
21
135
77
57
41
26
174
70
115
36
22
139
98
37
152
163
11
92
5
120
53
113
6
10
38
63
104
3
64
170
74
165
49
16
55
101
59
156
33
108
109
112
144
161
127
91
110
13
149
42
31
107
126
80
143
99
18
138
148
56
17
140
20
155
146
176
103
24
23
178
166
89
8
168
46
79
2
123
125
44
19
111
84
1
71
78
121
95
129
28
75
102
29
62
177
82
87
151
158
122
162
142
85
145
167
14
134
124
88

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 0.09
11 0.3
12 0.2
13 0.54
14 0.09
15 0.08
16 -0.2
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 0.08
21 0.28
22 0.28
23 -0.18
24 0.28
3 -0.57
33 0.37
34 0.15
35 0.15
4 -0.36
40 0.18
5 -0.21
6 -0.21
7 -0.73
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
1 7 donor
6 1 2 15 17 21 22 rings
6 14 15 17 18 19 20 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>
08B611E800000004

> <PUBCHEM_MMFF94_ENERGY>
63.5514

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.644

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18334862718417363617
10447042 23 18334290963685981279
11488393 25 17769954385091544070
11796584 16 16298389084562371856
12011746 2 18259984894455332325
12166972 35 17989204893329361001
12236239 1 17846782914320522449
12516196 113 18343864420151077177
12596602 18 17275106128303411889
12838862 33 18337092553646782652
12838863 1 18262504936272986202
13402501 40 18187373133434895923
13544653 18 18334586719434459665
13862211 1 18410292485064293706
14068700 675 17917706937983084233
14386348 63 17894638058349823065
1454969 45 18408325505880450460
14681490 219 18334852793476033397
14787075 74 18409733958711013496
15183329 4 17240472599314712709
15188451 53 17275100657179721325
15880784 105 17988366983363067091
17134984 74 18264194963624214671
17492 89 18123186801886739446
17857418 61 18411982459973971605
200 152 18342739620219936529
20028762 73 18272368646854526198
20261772 1 18413673504731393854
20511986 3 18131341999920212633
21267235 1 18411424986098558638
21315764 119 14779260882580509555
221490 88 18119821201220771202
23559900 14 18041842947420823433
2871803 45 18113618967058807577
335352 9 18409735080520436902
34797466 226 15841556322842998024
4015057 19 18187650249542722201
4098825 35 18260260816646497981
439807 62 18127685149513263367
463206 1 18340205306142491351
474113 269 16806428238230337186
474229 33 18335427859336764666
5104073 3 18263365794349080840
5283173 99 17749944445675276197
5486654 2 18409455808265745956
59755656 215 18335421257481849142
6004065 56 18339356491291501025
6913067 236 18040995124991705836
9709674 26 18116443543753324434

> <PUBCHEM_SHAPE_MULTIPOLES>
455.49
15.96
2.6
1.17
11.92
0.64
0.34
5.74
-4.88
-0.78
-0.11
2.12
0.17
-1.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
957.941

> <PUBCHEM_SHAPE_VOLUME>
255

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
