5362561
 OpenBabel05082101313D

 26 25  0  0  1  0  0  0  0  0999 V2000
   -1.7789    1.9377   -0.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316   -2.0828    0.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243    0.0602   -0.0779 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7754   -0.4849    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236    0.4005    0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7671    0.5762   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    1.4558    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378   -0.8676   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1561   -0.7671   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839   -0.2280   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186    0.0968   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573   -1.4992    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -0.6018    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775    1.3809    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043   -0.0665    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    1.1631   -0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    1.1430   -1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693    1.4455    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524    2.1799    0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236   -0.6110   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844   -1.3916   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -1.3168   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630    0.2081   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1764    0.4335    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6271   -1.0364   -0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    2.0331   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 26  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362561

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
10 0.06
2 -0.57
26 0.4
3 0.06
7 0.28
8 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 9 hydrophobe
4 3 4 5 6 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>
3

>  <PUBCHEM_CONFORMER_ID>
0051D38100000086

>  <PUBCHEM_MMFF94_ENERGY>
19.918

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18412543176280583490
12897270 3 18410577327010651302
12932741 1 18060410314062674240
12932764 1 18408043992095949272
15310529 11 18130791178854189004
15775835 57 17822294513942611660
16945 1 18335410292413985457
20201158 50 17917718985076361566
20653085 51 18188223000236446896
20711983 138 17918280869450391683
20711985 344 18412260614587547689
21040471 1 18193823864965131041
22802520 49 18343589533722425930
23552423 10 18334294279675007834
2748010 2 17977090589930273571
29004967 10 17274824717999065394
5084963 1 18272373053178994592

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.56
1.66
0.93
1.84
0.08
0.06
-0.49
-1.21
-0.97
-0.09
0.48
0
0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
358.291

>  <PUBCHEM_SHAPE_VOLUME>
122.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
