5352768
  -OEChem-09042108283D

 30 29  0     0  0  0  0  0  0999 V2000
    1.3574   -0.8753   -0.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500    0.4985    0.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431    0.1832    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808    1.5588    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4242   -0.2032    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952    1.9361    0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904   -1.5808   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945    2.0553   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    1.3041   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0214    0.2966   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133   -1.9760    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800   -3.1972    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737    0.1602   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -0.5753    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489    2.3209    0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    1.5672    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8125   -0.1762    1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9893    0.5414   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943    2.9139    1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400    1.2290    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7618   -1.8029   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498   -1.6346   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700   -2.3554    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335    2.7947   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274    1.4091   -2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672   -2.1759    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072   -1.7280    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016   -4.0593    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793   -3.0056    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612   -3.4468   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  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  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5352768

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 0.71
11 0.28
2 -0.57
24 0.15
25 0.15
6 0.14
8 -0.29
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0051AD4000000001

> <PUBCHEM_MMFF94_ENERGY>
10.8724

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1420 336 18048883983424295755
14251705 54 18408888434290852971
14251711 518 18339645516878980487
14251717 144 18337667641673940543
14787075 74 17772740817737977448
15757776 16 18410854399397950829
20201158 50 18261393381725008827
20645477 70 18188205524489117255
20724930 33 18121495743938278266
20871998 184 16821943209742565772
23552423 10 18337123284443993901
257057 1 18192421979186879931
2897 32 18410296921333156295
8199 65 18338236097511639111

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.97
3.19
0.9
4.3
2.05
-0.05
1.99
-0.17
-0.98
0.11
-0.08
-0.29
-0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
433.358

> <PUBCHEM_SHAPE_VOLUME>
149.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$