7798
 OpenBabel05082101303D

 25 24  0  0  0  0  0  0  0  0999 V2000
   -0.0095   -0.8049   -0.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514    1.4475   -0.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -1.0642    1.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670   -0.2692   -0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2905   -0.8573   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962   -0.4350    0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363    0.5685   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8490    0.2611   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763   -0.9349    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733    0.8764    1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366    1.2120    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770   -1.2255   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4226   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3183   -1.3127   -1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9231   -1.4889    0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224   -1.1606    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074   -0.8411    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045    1.1906   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8336    0.5460   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778    1.2557    1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140    0.7271    2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5028    1.6412    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491    1.3546    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094    2.1962    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411    0.6004    1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  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  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7798

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.3
2 -0.57
3 -0.57
4 0.06
5 0.06
8 0.66
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 11 hydrophobe
1 2 acceptor
1 3 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
00001E760000007B

>  <PUBCHEM_MMFF94_ENERGY>
20.3367

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 12901546844782556848
12162725 195 17632291267915511472
12897270 3 12535631565497163135
12932764 1 17632308894482484358
14390081 3 17846500309656558711
16945 1 18040716948185771271
17834069 15 18262511494592425528
18186145 218 16702031837469507039
18511873 20 17821445737930708894
19422 9 12901549013746199014
20653085 51 17632028463430453851
20653091 64 17387702836416673708
207724 885 17530687618969853709
21293036 1 12966833663464925001
23402539 116 18059559322470301991
23552333 60 16298387959592111012
23557571 272 17488745708904968023
305870 269 18266461997232659651
3248919 1 18186803625029620046
5084963 1 18040998496530282391
528716 315 12175619607428776917
57812782 119 17632292376022212023

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
5.15
1.35
1.23
0.18
0.41
0.07
1.74
0.26
-0.14
0.05
0.08
0.04
0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
389.148

>  <PUBCHEM_SHAPE_VOLUME>
130.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
