5383805
 OpenBabel05082101313D

 25 24  0  0  0  0  0  0  0  0999 V2000
   -1.0416    0.7799   -0.4884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8027    0.8771    0.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171   -0.7228   -0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0663    0.6492    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562    0.3944    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250   -1.9978   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738    1.7005    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292    1.4283   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    0.0833   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -0.8992    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771   -2.2927    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7625   -0.3748   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -0.9278   -1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447    0.7848    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481   -0.3879    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7263   -1.8336    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255   -2.7899   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0801   -2.3450    0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580    2.7385    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008    2.2373   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4678   -0.1074   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229   -0.7061    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -2.4306   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006   -2.5374    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429   -3.0001    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  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>
5383805

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 -0.29
11 0.14
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
3 0.06
4 0.42
5 0.66
7 -0.29
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0052267D0000009F

>  <PUBCHEM_MMFF94_ENERGY>
27.4193

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15698000764394390761
11137873 295 18187920625927547807
11769659 78 18413102887818133591
11987891 36 18338516442764335894
12932764 1 18410301310584316341
14251705 54 18411419501157049718
18522851 12 18338253599329076166
20201158 50 18333729139261924354
20442098 301 18060136595517487919
20645477 70 18335411387736446431
23500284 5 18270122439108819891
23552423 10 18337956812825837717
3248919 1 17603867852966244873

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
6.27
2.23
0.82
1.46
1.05
0.01
2.95
-0.16
-0.98
0.14
0.25
-0.04
-0.65

>  <PUBCHEM_SHAPE_SELFOVERLAP>
401.769

>  <PUBCHEM_SHAPE_VOLUME>
134.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
