146152589
  -OEChem-06142410143D

 46 47  0     0  0  0  0  0  0999 V2000
    2.6406   -3.9261   -0.2122 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2483    0.0137   -0.0956 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -3.5909    0.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    2.2622    0.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363    0.2125    1.9388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400    0.3733    1.0917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142   -1.7557   -0.6875 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    1.6055    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086   -0.3626    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9876   -1.8489    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755    0.3466   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703   -2.2518   -0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143    0.2244    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446   -2.4664   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4498    0.9580   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5478   -1.8204   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    3.9595    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326   -0.4292   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806    0.1937   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7109   -2.5886   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    2.5174    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0437   -0.5744   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9587   -1.9656   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834    4.8565    0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070    4.5015   -1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2176    1.5559   -1.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257   -2.2795    1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9842   -2.2986    0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0067   -0.0412   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082    1.4100   -0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6147   -1.8598   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449   -3.3440   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5849    0.6109    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8119   -0.8294    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416   -0.8624   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    3.9715    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1296    0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9122    1.9754    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8642   -2.5637   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994    4.9281    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907    5.8689    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3334    4.4594    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573    4.5030   -1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105    3.8829   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9946    5.5253   -1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8985    2.0863   -1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  2  0  0  0  0
  4 21  2  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 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 35  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  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 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 15 26  3  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152589

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
180
118
179
122
34
167
107
57
44
92
146
81
178
110
142
138
175
43
130
77
13
117
31
119
172
174
38
101
124
95
56
97
161
17
99
147
11
151
129
157
84
171
143
106
116
185
21
123
37
88
50
181
16
183
165
159
3
169
49
121
75
83
103
115
160
139
42
109
182
19
98
113
68
168
14
63
73
150
46
128
120
108
32
93
154
28
135
137
64
100
177
61
112
127
70
156
133
25
134
66
152
76
6
141
53
15
10
155
89
164
35
65
166
85
69
47
59
162
30
18
102
136
184
173
39
26
170
78
12
176
131
111
62
144
41
145
149
23
126
36
163
74
55
140
90
132
5
158
104
27
20
148
4
79
96
33
125
71
91
80
105
60
67
72
22
114
48
51
24
153
52
1
29
58
87
7
82
94
40
9
45
86
8
54

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.19
10 0.09
11 0.09
12 0.3
13 0.2
14 0.54
15 -0.2
16 0.09
17 0.06
18 -0.15
19 0.12
2 -0.19
20 0.19
21 0.57
22 0.19
23 -0.15
26 -0.18
3 -0.57
35 0.37
37 0.15
38 0.37
39 0.15
4 -0.57
46 0.18
5 -0.21
6 -0.21
7 -0.73
8 -0.55
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 26 hydrophobe
1 3 acceptor
1 4 acceptor
1 7 donor
1 8 donor
3 17 24 25 hydrophobe
6 16 18 19 20 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
08B61C8D00000002

> <PUBCHEM_MMFF94_ENERGY>
48.2162

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18339912728907325290
10411042 1 17978792311745084038
10439779 11 18340760442922771289
10674148 151 13552046417242644554
10763959 59 18334858277911815909
10937287 8 18050851318642142317
1100329 8 18340773753426854120
11059845 2 17620727902397334168
11273773 38 18335706087070708820
12166972 35 18130785599686500811
12645989 146 17983579598188965815
12838862 33 18340471314794029368
13140716 1 18195251242001732370
13402501 40 18187642454002467949
13583140 156 18261688025225040755
138480 1 18411424986061583296
13878862 14 18189876670414949783
13944108 23 18335424534505187596
13965767 371 17971174066353674268
14117953 113 18411980230833360252
14468879 13 18043531823156023041
14790565 3 17760092109477349996
14931854 50 18272378533499190276
15003188 100 18409443687984074837
15081414 286 18340497663922686894
15326921 28 17191205948048190248
15483637 11 17761211016707994669
16087824 20 18338517413532589324
167882 2 18410292545173035669
18335252 114 18266447712767545581
19301679 30 17615113400562104514
20715895 44 18411129234914579441
21133410 127 17827073215079834381
21133410 221 15185419730552530704
21298829 104 18271528594095359601
21315764 21 18410856585895507857
21344244 78 17756402899214098218
21475661 188 18334853952515699707
21796203 349 17975738036584547144
21860390 5 18272941518007698182
23559900 14 18341608239697226841
350125 39 18049735314719848826
474 4 18412548720941587554
5048184 11 18051419766127393713
53794403 172 18336266859496634517
58902169 19 18058995200296719071
5939293 188 18412263948041630734
6443956 14 18337677407975981852
653340 110 17836643020837103832
6609424 69 16830150072439875401
9981440 41 17835515308074449258

> <PUBCHEM_SHAPE_MULTIPOLES>
488.86
12.12
5.88
1.02
22.69
5.34
-0.13
4.42
3.06
-7.49
0.38
0.88
0.53
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
1009.316

> <PUBCHEM_SHAPE_VOLUME>
279.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
