5352808
  -OEChem-09042103273D

 24 23  0     0  0  0  0  0  0999 V2000
   -2.9055   -1.4276    0.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731    0.4296   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396    0.2363    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532   -0.7895    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753   -0.8755    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012    1.0097    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736    0.1523   -1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108    1.1608    0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619    0.7697   -0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355   -0.6658   -0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0966    0.1148   -1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    1.2242   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793    0.1432    0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143    1.2253    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332   -1.6543    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851   -1.8065    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135    1.3357    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134    0.9408   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0728    0.2764   -1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605   -0.8114   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437    1.5897    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9257    0.9164   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449    1.4006   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5394   -1.0099   -1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5352808

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.45
15 0.15
16 0.15
17 0.15
2 0.28
21 0.15
24 0.06
3 0.14
4 -0.29
5 -0.29
6 -0.29
8 -0.29
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0051AD6800000003

> <PUBCHEM_MMFF94_ENERGY>
4.5224

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10799339 124 9511471013093688044
11062470 55 16588023489622907636
124424 183 10663824061329995211
12897270 3 18341888567632832528
12932764 1 18335421210215889016
14128692 85 18340203089443299573
14325111 11 18411134702091137272
17834069 15 10231764387326500634
18342897 55 17022906739730591802
190213 19 18202279195651222500
20279233 1 16271631300784857052
20281407 28 16988558004815453599
20765181 27 13767929018168947092
20871999 31 18041265635264796863
21061003 4 17060339647500142793
21293036 1 18408888460039076988
23402539 116 12540695959648009395
305870 269 9367078765067424745
3248919 1 18128808655967189266
42627469 27 11241965958427764125
449060 23 17775565359755647013
528716 315 18411703183725071951
53428517 58 17168147874678264555
75552 356 18342453733973968799

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
6.66
1.27
1.01
2.73
0.12
0.15
0.81
1.78
-0.85
-0.18
0.26
-0.07
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
368.796

> <PUBCHEM_SHAPE_VOLUME>
125

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$