5463910
  -OEChem-10271509143D

 31 30  0     1  0  0  0  0  0999 V2000
   -3.2734   -1.7223    0.4231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -0.5265    0.2209 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2685    0.3992   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -0.0254    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952    0.9738   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922    0.0123   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967    0.5906    0.2604 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2474   -1.9527   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1024    1.3989    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322    1.6142   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9949   -0.7621   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705   -0.5752    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754    0.4484   -1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444    1.4176    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258   -0.0963    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -1.0182   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869    1.0317   -1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420    1.9731    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634   -0.6777    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802    0.0324   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037    0.5329    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469   -2.4325    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974   -2.5772   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886   -1.9584   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1526    1.6462    0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318    1.4455    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    2.1706   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4045    2.6055    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6342    1.3309    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665    1.6913   -1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0257   -0.8482   -1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5463910

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
11 0.45
31 0.06
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 10 hydrophobe
1 8 hydrophobe
1 9 hydrophobe
3 2 3 6 hydrophobe
3 4 5 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00535F6600000016

> <PUBCHEM_MMFF94_ENERGY>
8.8778

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.771

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18187641384645496205
10608611 8 18411134701854098140
11062470 55 18334295335968028196
12500047 106 18411131399219250949
12932764 1 17532089406048116204
13296908 3 18272373048731143990
14325111 11 18411136917988306812
14415576 193 18410295809295465812
14445660 50 18342464711857837945
170605 34 18409728465679911506
17834074 16 18413108368069880638
18186145 218 18040715814477915742
190213 19 17561365071727595768
19050596 39 18410571760696067048
20279233 1 18410857624918357567
20645477 56 18261111816749592573
20645477 70 17988078868382994894
20711985 327 17022623091489886772
22169311 21 18409725123567614255
22485316 2 18408319964897748105
22959321 105 18410292527470914069
23402539 116 17967524671486521836
23402655 69 18341895156397683116
23559900 14 18341327778575572730
3248919 1 17488744462984533515
3312278 4 18342460326606376033
449060 50 18411703162377154277
58051976 378 18340767134597518438
93112 12 18339081475692148949

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
8.23
1.8
0.68
0.96
0.47
0
-1.43
-0.22
-0.22
0
0.01
0.01
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
398.908

> <PUBCHEM_SHAPE_VOLUME>
142.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
