5283157
  -OEChem-09272321073D

 55 54  0     0  0  0  0  0  0999 V2000
    6.5366    2.2112   -0.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -3.0901   -2.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850   -2.2032   -0.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3813    0.1757   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378   -1.2311   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8273    0.5430   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866   -1.6318   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1908    1.9215   -0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679   -3.0344   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289    0.4626   -1.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -3.3460    1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944    1.8315   -1.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159   -2.3334    2.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8069   -0.7289   -2.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8885    2.9801   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264   -1.9225    2.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851    3.2855    0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680    3.6239   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155    0.5956    1.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -0.6766    2.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072    2.8947    1.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    1.7332    2.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3256   -2.0605   -1.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    0.2256   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    0.9037   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272   -1.2858    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136   -1.9550   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5148   -0.2007   -0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873    0.5177    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065   -1.5686   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9080   -0.9046   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    1.9546   -1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    2.6909   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846   -3.8343   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627    0.3517   -1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875    0.4298   -0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389   -4.3896    1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505    1.8927   -3.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261    1.9112   -1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909   -2.7990    3.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001   -1.4820    2.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105   -0.7368   -3.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7763   -0.6199   -1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747    3.2874   -1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550   -2.7307    2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970    2.5871    0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7922    4.2091    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2016    4.4459    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7394    3.0944   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    0.7812    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522    0.4845    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5899   -0.5788    1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2147    3.6548    2.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7080    1.6115    3.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -3.9598   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 49  1  0  0  0  0
  2 23  1  0  0  0  0
  2 55  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  2  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 23  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  2  0  0  0  0
 15 44  1  0  0  0  0
 16 20  2  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  2  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283157

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
16
154
150
23
34
180
28
38
96
6
141
118
159
26
54
63
155
14
61
82
152
51
79
205
35
165
13
126
144
183
78
95
196
131
136
116
69
177
24
52
178
83
1
142
32
3
124
105
5
48
62
137
87
188
109
156
21
161
53
22
135
64
167
197
127
160
199
75
113
103
86
100
172
185
72
193
187
2
108
44
99
55
190
45
4
176
68
174
91
146
30
132
158
149
101
186
195
71
31
133
89
181
58
203
120
92
56
138
7
115
94
173
145
191
104
151
18
80
162
67
157
25
81
117
164
27
59
175
110
107
85
194
20
39
163
200
134
112
65
182
37
93
153
70
171
198
10
41
88
98
77
47
33
184
43
143
114
50
179
148
73
189
76
119
130
66
12
121
90
15
40
125
129
74
128
201
49
169
17
140
122
84
168
97
19
147
111
166
204
57
60
46
139
29
102
42
170
192
36
9
106
8
202
11
123

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.68
11 -0.29
12 0.14
13 0.28
14 0.06
15 -0.29
16 -0.29
17 0.28
18 -0.29
19 0.28
2 -0.65
20 -0.29
21 -0.29
22 -0.29
23 0.66
3 -0.57
34 0.15
37 0.15
44 0.15
45 0.15
48 0.15
49 0.4
52 0.15
53 0.15
54 0.15
55 0.5
7 0.14
8 0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 23 anion
4 10 12 14 15 hydrophobe
5 4 5 6 7 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00509D5500000010

> <PUBCHEM_MMFF94_ENERGY>
14.1207

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
12788726 201 18264196066907764902
13615921 28 16107610859211326085
13947920 24 17274533326227912732
14123250 116 18266173942017872557
14932701 244 18059571464185066096
20397935 3 17197371652699468867
21095088 737 18340768268970343016
21795232 40 16686253093955819544
21860390 5 16754399115089103625
22907989 373 17774438261806246657
23419403 2 17401210469829689635
35225 105 17977143181673048517
469060 322 18114758121482918173
4742675 86 17914621794281654216

> <PUBCHEM_SHAPE_MULTIPOLES>
455.72
7.94
5.3
2.85
15.2
0.16
1.02
9.33
-3.73
-0.61
-0.06
-2.75
-0.62
-1.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
859.486

> <PUBCHEM_SHAPE_VOLUME>
279.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$