5364941
 OpenBabel05082101313D

 28 27  0  0  0  0  0  0  0  0999 V2000
    2.3393   -2.2676   -0.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779    1.0318   -0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676    0.1800    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119    2.2910   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112   -1.0906   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527    1.9361    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434   -1.8626    0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106    1.0457    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774   -0.1898    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320   -1.0740   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293    1.3446   -1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549    0.4221   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573   -0.1244    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341    0.7882    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666    2.9395    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612    2.8579   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -1.7311   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2195   -0.8302   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363    2.8634    1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1023    1.5008    1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5568   -2.1636    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960   -2.7674    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409   -1.2572    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854    1.4481   -0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094   -0.5919    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658   -0.5873   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6570   -1.3416    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592   -2.8197   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  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 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
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5364941

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
10 0.42
24 0.15
25 0.15
28 0.4
6 0.14
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0051DCCD0000000E

>  <PUBCHEM_MMFF94_ENERGY>
-0.0998

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.385

>  <PUBCHEM_SHAPE_FINGERPRINT>
14251705 54 18192717962700779835
14251717 144 18051122898388827391
19766037 51 18337971037731206902
20201158 50 18409439302042022835
20645476 183 17466237326957122982
20645477 70 17974557306935474239
20711978 78 18197483233088956581
20711983 138 18057880251633379240
20711985 344 17895738609418038149
20724930 14 18267865166979324122
20871998 22 18336826484823283841
21665056 4 17471855801204837516
23530152 11 17184192180295051189
4416823 128 18410295821673900347

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.82
2.72
0.87
1.49
0.04
0
-4.17
-0.41
-0.48
0.15
0.15
0.05
0.76

>  <PUBCHEM_SHAPE_SELFOVERLAP>
357.258

>  <PUBCHEM_SHAPE_VOLUME>
129.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
