146149837
  -OEChem-06142410143D

 45 47  0     0  0  0  0  0  0999 V2000
   -0.3255   -2.6348   -0.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317    0.3664    2.0687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008    0.8010    1.1613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149   -0.8023   -1.1217 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8391    0.1598   -0.4180 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032    1.5468    0.2270 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7098   -0.8375    0.5605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8277   -0.0083    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5529   -1.4050    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016    0.6954    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8862   -1.4731   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3170    0.2745    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039   -0.6090   -0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208   -1.4488   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   -0.8138   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113    0.9829   -1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457    0.5276   -1.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4558    0.9944    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097   -1.8597    0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482    2.1371   -1.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    0.2961    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3889    1.5803   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8303    1.6416    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9336   -0.6695    1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    0.5577    1.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119   -1.9129    1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4861   -1.9785    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0412    0.5031   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8787    1.7825    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109   -1.0010   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442   -2.5210   -1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2791    0.4690    1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4714   -0.8040    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089    0.1896   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764    0.9692   -2.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524   -2.6447    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6619   -1.4462    1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913   -2.3442    1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1038    2.9638   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238    2.5232   -2.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530    1.8624   -2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2165    2.1001   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2328    2.6468    0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215   -1.5793    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5326    0.6631    1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6 21  1  0  0  0  0
  6 23  2  0  0  0  0
  7 21  2  0  0  0  0
  7 24  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 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 18  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  3  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149837

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.09
11 0.3
12 0.2
13 -0.09
14 0.72
15 -0.33
16 -0.33
17 -0.15
18 -0.2
19 0.18
2 -0.21
20 0.18
21 0.6
22 -0.18
23 0.16
24 0.16
25 -0.15
3 -0.21
34 0.37
35 0.15
4 -0.73
42 0.18
43 0.15
44 0.15
45 0.15
5 0.33
6 -0.62
7 -0.62
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 22 hydrophobe
1 4 donor
1 6 acceptor
4 5 6 7 21 cation
5 5 13 15 16 17 rings
6 6 7 21 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
08B611CD00000001

> <PUBCHEM_MMFF94_ENERGY>
48.4934

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18333732428953704393
10042902 136 13262691390438526000
10299344 5 8142086485768866029
10533779 47 17168995478823323409
10693767 8 10519448307007141460
11796584 16 13912586252887781138
12236239 1 18411696616630814758
12592606 108 11530774717416346849
12596602 18 18410290358707764906
12633257 1 16877950467903237779
12730499 353 13686297976050506733
12838862 33 17988064635315173401
12969540 114 13470689265651892628
13540713 5 17898855922730841166
13668630 136 8718829799333023185
13673619 4 13984658153113846382
13685833 64 12757152376858990641
13690498 29 8862948256185316939
13782708 43 15647340783529885065
13911987 19 13470124181099920634
13914758 101 18040713646078535421
14341114 176 15430037681624011502
14347424 109 17095526218385890404
15003188 100 13830124014412404762
15183329 4 10015593779373822147
15188451 53 16733838626482885163
15209294 21 18343299297191961486
15238133 3 18341618169783168188
15461852 350 17775001340645610695
15475509 35 14490738084309027784
15475509 8 18337125510080657124
15527383 91 17313107457777782670
15840311 113 18413669110990490440
17980427 23 18129939095528214756
20511986 3 18411409618958852383
20554085 129 17632283562982040139
20739085 24 17531253915330611588
21033648 29 18269537473105462856
21150785 3 12031785876959813049
21267235 1 11169913870896573355
21344244 181 8790888514463780688
21344244 246 11095625385490154812
21403212 168 18334851693157290787
21521239 73 10447936092084313004
21859007 373 18042963177838564645
221357 26 12391514174251141763
23559900 14 17274280408688940900
2838139 119 16559028281477204704
312425 54 16081375206223884433
3178227 256 16877938348402177840
33382 64 14056988404982664752
3472631 163 17775567571590178525
351380 3 10881398755413729369
4107672 100 10519714367635864267
44880168 125 13117997833851735521
46194498 28 13110955414467243715
465052 167 7925617918090051337
5104073 3 17677898018129707202
5207 217 16343981416903689519
54039377 194 10953736681914638512
6371009 1 18343587339406315577
7970288 3 11386371465034914649
9849439 229 17343243843551494313
999808 66 9223223084065070565

> <PUBCHEM_SHAPE_MULTIPOLES>
478.73
19.34
1.99
1.55
22.07
0.2
-0.1
-9.9
8.16
-0.59
-0.52
-0.56
-0.28
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1011.544

> <PUBCHEM_SHAPE_VOLUME>
267.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
