543323
  -OEChem-10271508483D

 31 30  0     1  0  0  0  0  0999 V2000
    2.9862   -2.4245   -0.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777    1.1394    0.4681 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4779    1.2308   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877    0.4420    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552   -0.2996    0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749    1.9716   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532    0.5858   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886   -1.1230   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150   -0.2092   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9314   -1.6948    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2731    0.3815    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805    1.5969    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597    0.8817   -1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864    2.2860   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8818    0.7921    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155   -0.6160    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496   -0.2613    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -0.8381    1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092    1.9189    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0750    1.6325   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785    3.0249   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155    1.6486   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493    0.2433   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197   -1.2280   -1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136   -0.6803   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200   -1.9371    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8722   -2.2044    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616   -2.1114   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1920   -2.9300   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4102    1.4531    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1107   -0.1927    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  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  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  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
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
543323

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
11 -0.3
29 0.4
30 0.15
31 0.15
7 0.14
8 0.28
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00084A5B00000001

> <PUBCHEM_MMFF94_ENERGY>
9.7636

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.607

> <PUBCHEM_SHAPE_FINGERPRINT>
12346645 6 18412261770187198244
12841375 25 18267587910224766862
12932764 1 17530673295517691393
13296908 3 18259982686858063889
14252887 29 18187933914577668577
14325111 11 18337952389320596673
14350558 41 18410577292313302836
17834074 16 18410014359740308179
18186145 218 17821725027170057497
20201158 50 18409446985817682266
20279233 1 18040988579387505065
20645477 70 18408594864606758319
20711985 365 18267867190178108273
20871998 22 18266735792960585504
23557571 272 17313374626086880277
3248919 1 18339910606565636081
58051976 378 18337105790841782980
581208 293 18339073890917067168
7364860 26 18412825811215319392
81539 233 18189333631824748380

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
7.2
2.08
0.77
4.61
0.93
0.01
1.12
0.23
-2.02
-0.16
-0.12
-0.03
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
399.768

> <PUBCHEM_SHAPE_VOLUME>
142

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
