65036
  -OEChem-09272321133D

 19 18  0     1  0  0  0  0  0999 V2000
   -0.8750    1.0804   -0.4884 S   0  0  2  0  0  0  0  0  0  0  0  0
    0.4632   -0.1567    0.4690 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540    2.3775    0.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395    0.4827    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    0.4238   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8233   -0.8123   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671   -0.3641    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063   -1.9506    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301   -1.0807   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026    1.2342   -0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578    0.4123    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158    0.3425   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    1.4800    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9825   -0.8206   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095   -0.3273    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2951   -2.8586   -0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8716   -1.9981    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390   -1.6205    0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469   -1.1428   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65036

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.35
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.28
3 -0.5
4 0.33
5 0.37
6 -0.29
7 -0.29
8 -0.3
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 hydrophobe
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0000FE0C00000001

> <PUBCHEM_MMFF94_ENERGY>
2.55

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 9006789691018156641
12932764 1 17749102245353203400
14128692 85 18186803625124520085
14251710 61 18409454716759074754
177051 138 18411699906807696798
18342897 55 15430042058601945378
18342897 69 18336540513184560946
20211469 16 18409731798120956399
20211469 26 18131345315328977599
20281407 28 18343582940910690370
20653085 51 8357991003734958613
20711983 138 18273210919920802137
21061003 4 16917345926845628856
449060 23 18335422339855415918
528716 315 18186522102855761187

> <PUBCHEM_SHAPE_MULTIPOLES>
187.05
6.65
1.9
0.75
4.26
0.41
-0.01
-4.01
-0.41
-1.28
0.06
0.02
-0.01
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
314.733

> <PUBCHEM_SHAPE_VOLUME>
126.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$