61896
 OpenBabel05082101303D

 28 27  0  0  0  0  0  0  0  0999 V2000
    2.3393   -2.2677   -0.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779    1.0318   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676    0.1800    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119    2.2911   -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
   -3.2435   -1.8626    0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106    1.0457    0.1078 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   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292    1.3446   -1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547    0.4221   -1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573   -0.1243    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6342    0.7882    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667    2.9395    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611    2.8579   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7419   -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
    1.0362    2.8635    1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022    1.5008    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569   -2.1635    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960   -2.7673    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0411   -1.2572    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854    1.4482   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094   -0.5920    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658   -0.5873   -0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572   -1.3415    0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592   -2.8198   -0.8731 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  3  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>
61896

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <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>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000F1C80000000E

>  <PUBCHEM_MMFF94_ENERGY>
-0.1005

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.385

>  <PUBCHEM_SHAPE_FINGERPRINT>
14251705 54 18192717962700779835
14251717 144 18051122898388827391
19766037 51 18337971037731206902
20201158 50 18409439302047304091
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 17184192180289782941
4416823 128 18410014346697189691

>  <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

$$$$
