146152926
  -OEChem-06142410163D

 40 41  0     0  0  0  0  0  0999 V2000
   -5.9285    1.5320   -0.6869 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4815    2.8416    0.2863 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    0.4830    1.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8471   -2.0397   -1.7915 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2536   -1.2850    1.6352 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6941   -2.1121    0.8941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957   -0.8596   -0.0796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8585    0.0807    0.6310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354   -0.7432   -0.3939 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483   -0.7195    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115   -0.2333    1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460   -0.0536   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735   -0.8116    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6076    1.2786   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065   -0.3054    0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902   -0.6374    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2236    1.9045   -1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281    0.1791    0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9292   -1.1789   -0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9329    0.7611    1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4668    1.9411    0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7277    2.4193   -2.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0703   -2.4420   -2.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -0.5045    2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    0.8622    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6923   -0.7136   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795    0.1069   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735   -1.9061    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069   -0.5524   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3727    1.1213    0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8695    1.9647    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -1.5038   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693    0.8104    1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7235    0.0232    1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5517    1.0985    2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2797    2.4450    1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1749    2.8758   -3.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8126   -3.1372   -3.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7226   -2.9650   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5794   -1.5800   -2.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  9 19  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 22  3  0  0  0  0
 18 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152926

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.34
10 0.23
11 0.09
12 0.09
13 0.06
14 0.2
15 0.57
16 0.06
17 -0.2
18 -0.3
19 0.35
2 -0.34
20 0.26
21 0.68
22 -0.18
23 0.28
3 -0.57
32 0.37
33 0.15
37 0.18
4 -0.34
5 -0.21
6 -0.21
7 -0.49
8 0.31
9 -0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 22 hydrophobe
1 3 acceptor
1 7 donor
5 8 9 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
08B61DDE00000001

> <PUBCHEM_MMFF94_ENERGY>
31.8071

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 18268419157652104734
10638233 991 18334577983761045564
10912923 1 18408595985651524130
11809386 21 18129924768071754839
12236239 1 18335699429580911675
12596602 18 17676212351183380801
12616971 3 18260821571454840978
12788726 201 18201450134030553824
12916748 109 12901555615522649722
13690498 29 17774159166225860631
13760787 5 18186512203283308618
13955234 65 16732973182024634698
15183329 4 18201721734312902513
167882 2 17700130994496792895
17870717 6 16845298258424497583
20281389 69 18339918230153789969
21033648 144 17386004013853767334
21315763 178 18339910538142033314
21682296 61 13110700328112600804
22061861 79 14620797093869681072
2215653 11 15626229005041230276
22849339 104 17418373636001335631
2303208 19 15554172579250562806
23081809 10 18409440406286545882
23559900 14 16917056781083942242
23569914 152 13897441385984722464
268830 7 17894906317844071682
2916195 48 15864344805229988238
300161 21 18343858918688036610
3004659 81 18271525283092344626
328310 630 18113337535221888684
3610482 184 18410579504268926887
393628 194 17607821796482504396
394071 54 17168147871153769172
397830 11 17023485121296046305
497634 4 18041555953437316679
5104073 3 16877947165706319144
542803 24 18333730191302065322
543368 44 18261115239606113524
559249 180 17988067916448913779
57724786 102 17967255299880534662
633830 44 18113615655977022610

> <PUBCHEM_SHAPE_MULTIPOLES>
422.14
18.33
2.52
1.88
12.4
0.81
-0.99
10.22
-5.33
-0.64
-1.13
0.56
-0.43
-5.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
860.026

> <PUBCHEM_SHAPE_VOLUME>
245.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
