5283155
  -OEChem-06042102453D

 55 54  0     1  0  0  0  0  0999 V2000
    0.4065   -2.6736    2.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    2.3531    2.3824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201    1.8730    3.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528    0.2561   -1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707    1.0768   -2.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073   -1.2570   -1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018    2.5866   -1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520   -2.0514   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4112   -3.3530    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1982    3.4090   -3.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7969   -2.9866    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3613   -2.4555    0.7199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4199    2.0537    1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445    2.2088   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234   -2.7901    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771    2.3245    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6110    1.9251    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8192    0.0391   -1.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3243    0.9987   -0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115   -1.9606   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0738   -1.4224   -1.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383   -2.3091   -0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858    2.1547    2.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791    0.5547   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355    0.4993   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    0.7768   -2.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935    0.8416   -3.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1007   -1.5134   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789   -1.5007   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287    2.8933   -1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950    2.8242   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5453   -1.8530    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484   -4.4003    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213   -3.3384   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    3.1575   -3.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2464    4.4770   -2.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057    3.2267   -4.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1936   -3.5083    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814   -1.3963    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771    1.0372    1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8605    2.7359    2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314    3.2405   -0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6630    1.5714   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -3.8290    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192    1.6233    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2465    3.3485    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1444    2.5527    0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696    0.2039   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3463    0.2837   -2.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3886    0.9385   -0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937   -0.9293   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304   -3.6152    2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0574   -1.7856   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5639   -3.3375   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739    2.2413    3.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 52  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 10  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  2  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  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 17  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 20  2  0  0  0  0
 15 44  1  0  0  0  0
 16 23  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  2  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  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>
5283155

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
102
54
112
154
9
78
238
35
217
118
45
66
137
79
159
164
21
67
46
194
101
166
214
230
69
157
161
213
92
243
226
200
12
133
90
204
147
186
219
182
125
148
73
106
142
134
241
198
97
98
18
199
5
110
91
150
168
20
187
117
189
68
218
203
190
245
162
26
36
85
81
4
210
205
99
76
202
177
11
14
96
103
23
136
143
206
38
215
183
229
60
175
62
17
127
37
16
84
139
209
235
80
107
27
237
104
8
233
15
195
153
167
170
140
145
239
178
158
126
172
94
10
128
65
191
109
212
207
223
83
40
156
236
184
100
173
221
43
25
129
222
146
119
50
30
169
188
123
95
231
179
225
211
163
120
88
151
75
41
244
111
49
74
61
48
131
70
113
42
216
185
242
144
13
155
130
152
201
232
22
181
220
149
192
47
57
165
141
224
234
197
132
240
82
116
89
87
56
196
52
32
180
86
33
58
171
227
39
176
34
64
138
44
115
228
31
29
71
208
2
6
114
135
72
93
105
77
53
28
63
122
174
3
7
193
121
124
59
160
19
24
55
108

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.68
11 -0.29
12 0.42
14 0.14
15 -0.29
16 0.06
17 -0.29
18 0.28
19 -0.29
2 -0.65
20 -0.15
21 -0.29
22 -0.15
23 0.66
3 -0.57
32 0.15
38 0.15
44 0.15
47 0.15
50 0.15
51 0.15
52 0.4
53 0.15
54 0.15
55 0.5
6 0.14
8 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 23 anion
4 13 14 16 17 hydrophobe
5 4 5 6 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00509D5300000001

> <PUBCHEM_MMFF94_ENERGY>
13.8809

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.654

> <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 18190749617574125742
11244481 83 17489004050892325985
12539773 59 17621899590242844537
13617811 41 18262789792317269933
13947920 24 17183088253784430036
14251757 17 17988076815557107329
18336668 15 18120925123294533858
20531524 4 17765711708430768480
20764821 26 17473822200499830111
238 59 17824005384179232332
238918 7 17411594184653420136
6287921 2 16617876063757225611

> <PUBCHEM_SHAPE_MULTIPOLES>
455.72
7.39
5.39
3
4.33
0.71
1.43
0.47
-4.77
-2.57
0.08
-1.76
-3.52
-2.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
860.509

> <PUBCHEM_SHAPE_VOLUME>
279.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
