5284507
  -OEChem-12171809313D

 42 41  0     1  0  0  0  0  0999 V2000
    2.9783   -1.9351   -0.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420   -0.7057    0.0094 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3353   -0.3860    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    0.9412    0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478    1.1625    1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561    1.7747    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    1.9944    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581   -0.9412    1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483    0.3553   -0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5797    0.8643   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020    2.3256   -1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2855   -0.4438    0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006   -1.5677   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160    1.0804   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126   -1.7126   -1.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911   -2.8063    0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665   -0.3880   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485   -1.2140    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505    0.9314    1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    1.7865    0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896    0.7810    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376    2.9531   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9426    2.0835    1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891   -1.3068    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668   -0.0414    2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089   -1.7236    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1384    0.5355   -1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6395    1.0961   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472    0.8259   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139    1.9879   -2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284    3.4201   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216    2.0190   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9260   -2.1422   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275   -0.4649    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1017    0.9748    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    1.8107   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804   -2.0723   -1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654   -2.4412   -2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625   -0.7835   -2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880   -2.6647    1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -3.0934    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808   -3.6361    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  2  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284507

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 0.14
11 0.14
12 -0.29
13 -0.28
14 -0.3
15 0.14
16 0.14
2 0.42
21 0.15
27 0.15
33 0.4
34 0.15
35 0.15
36 0.15
4 0.14
5 -0.29
6 -0.28
7 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 14 hydrophobe
3 13 15 16 hydrophobe
4 6 7 10 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0050A29B00000001

> <PUBCHEM_MMFF94_ENERGY>
21.037

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.454

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18341336655698064638
10759866 29 18408890612002607550
11759241 127 18040442105118899756
12054548 360 18412823616186487272
121448 382 17676767673163789768
12173636 292 18051970320926940325
12553582 1 18269833267181501491
12670545 47 17560788944429421152
12841375 7 17986382511151694197
14251745 187 18412822507936998290
15415430 112 18412268349850099361
17834074 16 18344147003202852936
18186145 218 14707210972450232928
20281475 54 18271808994923589992
20871999 31 18334566954601410845
21079973 296 18341325686620551224
21634736 98 18264208178436205044
22213442 358 18337676411606911633
23402539 116 17894346692385494676
23557571 272 18271252646878572268
23559900 14 18198904721799423362
238078 22 18271817855536411472
58051976 100 17899137117864458672
58051976 378 18341895178009578724
8809292 202 18341895147543952467

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
8.05
2.8
1.23
5.64
0.5
0.11
1.53
0.66
-2.24
0.2
0.14
0.17
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
611.184

> <PUBCHEM_SHAPE_VOLUME>
201.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$