5282944
  -OEChem-06042102453D

 53 52  0     1  0  0  0  0  0999 V2000
   -4.7519   -2.8259    0.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5873    1.0766   -1.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -0.2836    0.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876   -3.6576    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854   -3.1136    0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090   -2.5938    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606   -1.9454   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906   -3.1885    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844   -1.4865    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5186   -2.1537    0.3011 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8340   -0.3827   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652   -1.0373   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050    4.0537    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894    3.1196    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177    3.3189    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232    3.8457    0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2998    0.2573   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228    0.1100   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173    2.6396   -1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1877    1.3256   -1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300    2.9217    0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -4.4709    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -4.0972   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -2.8013    1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008   -3.9402    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061   -2.1355    1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995   -1.8021   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -1.0892   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006   -2.2434   -1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968   -4.0075    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3983   -3.6490   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0729   -2.3376    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321   -1.1280    1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638   -1.7707    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349   -0.7636   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465    0.4661   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3326   -1.3198   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    4.8374   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8945    4.5591    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518    2.3375    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833    2.6138   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9370    4.0483    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280    2.6225    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    4.3617    1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976    4.6175    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4691   -2.1776    0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394    0.5162    0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434    3.3102   -1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657    1.0274   -2.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984    2.1436    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813    2.4375   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345    3.4878    1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887    1.4175   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 46  1  0  0  0  0
  2 18  1  0  0  0  0
  2 53  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 11 18  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 17  2  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 19  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 21  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 20  1  0  0  0  0
 17 47  1  0  0  0  0
 19 20  2  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282944

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
79
82
87
73
220
38
244
213
23
8
17
169
155
130
31
204
63
5
35
208
2
248
165
217
89
19
68
98
174
121
53
158
27
126
91
14
28
152
147
138
241
136
39
149
156
69
26
127
145
186
9
196
168
25
132
228
254
44
197
214
12
94
206
49
247
122
88
112
41
84
67
108
18
111
161
66
72
32
78
167
243
157
257
34
207
235
175
48
57
200
102
4
70
216
221
125
43
113
198
144
80
222
180
164
242
16
185
101
22
110
7
77
201
54
230
20
106
134
166
83
90
117
13
114
256
104
148
251
223
179
154
194
99
42
75
135
52
1
232
64
160
225
33
65
58
120
47
59
189
37
246
187
245
29
119
96
139
60
131
211
159
140
103
191
97
252
209
249
253
182
76
55
238
81
30
62
109
172
190
170
226
250
184
10
107
46
239
100
93
193
6
151
137
202
229
176
40
45
215
224
56
128
15
129
219
143
234
178
236
212
163
61
183
177
240
171
142
50
36
123
133
74
141
24
116
162
95
146
118
192
153
231
181
195
150
227
92
21
188
115
51
203
218
233
237
71
173
199
210
85
205
11
86
124
105
255

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 0.42
11 0.06
12 -0.29
15 0.14
17 -0.15
18 0.66
19 -0.29
2 -0.65
20 -0.15
3 -0.57
37 0.15
46 0.4
47 0.15
48 0.15
49 0.15
53 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
3 2 3 18 anion
5 13 14 15 16 19 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00509C8000000003

> <PUBCHEM_MMFF94_ENERGY>
8.3715

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
11059048 146 17980489953291775670
12038231 1 18339073916787195385
12712778 12 18336814369274585840
12788726 201 18264223555020407838
13402501 40 18267020746459963642
14251757 5 18336272344201155884
14251764 75 18051418370574291361
14647877 51 18197774617003872024
14931854 50 18339351951416150205
14932702 115 18200589186250288896
15003188 8 15310389500562362707
15326923 133 17914333730877937176
20531524 4 18269531936655306752
20765182 40 18410000032304259570
238918 7 17697290161113638864
5047190 69 18341039792929627712
532947 4 17978216494744545959
9980921 221 18194991586113286782

> <PUBCHEM_SHAPE_MULTIPOLES>
414.56
10.63
6.93
1.07
13.86
1.96
-0.18
0.25
-3.22
-5.2
2.38
0.13
0.54
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
773.45

> <PUBCHEM_SHAPE_VOLUME>
257.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
