13174
 OpenBabel05082101303D

 26 25  0  0  1  0  0  0  0  0999 V2000
    0.1633   -0.2862    0.9078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397   -1.7595   -0.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2179    0.0517    0.7441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3753    0.9301   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268   -1.2323    0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948   -0.6410   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224    0.8450   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176    1.3675   -0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -0.9832   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931    1.7078    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214    0.5971    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053    1.8530   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222    0.4307   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014   -1.6097   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6228   -2.0292    1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586   -1.0495    0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6770   -0.9612    0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381   -1.2292   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    1.0324   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094    1.1286   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2125    1.8777    0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675    0.5180   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755    2.0631   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085    2.6775    0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578    1.9656    0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    1.2970    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  1  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13174

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
6 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00003376000000B9

>  <PUBCHEM_MMFF94_ENERGY>
24.1477

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18336824208364360733
10857977 72 17898016977682892035
12897270 3 18341892978627568557
12932764 1 18261686921006514586
13839132 238 18040437650810175141
14390081 3 18261390027234374157
15775835 57 18339090392265957428
16945 1 18117846503552818090
19973954 147 18261116287340769820
21040471 1 18341050825961852944
21922407 69 16081365318998035656
23211744 41 18334585662835484355
2748010 2 18411986892121875164
5084963 1 18262533592357243744
54338 74 16806448191883294629
6333449 129 18333450950161840453

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.77
1.82
0.96
0.34
0.06
-0.04
1.38
0.44
0.14
0.15
0.13
0
0.67

>  <PUBCHEM_SHAPE_SELFOVERLAP>
360.374

>  <PUBCHEM_SHAPE_VOLUME>
121.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
