5364789
 OpenBabel05082101313D

 27 26  0  0  0  0  0  0  0  0999 V2000
   -0.4779   -0.1344    0.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512   -1.6437    0.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4581    0.4579   -0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2799    0.5917    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -0.5555   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9515   -0.7207    0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854    0.7263    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289   -0.4982    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134    2.0661    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103    0.5143    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -0.8037   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028    0.1670   -1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    1.4402   -1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0536    1.3519    0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617    0.9431    1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7081   -1.5599   -0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649   -0.6077   -1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5059   -1.1392   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298   -1.4644    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6623   -0.5549    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482    2.8784    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    2.2097   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    2.1683    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607    1.3867   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908   -0.6235   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331   -1.3515   -0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619   -1.4125    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5364789

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 -0.29
11 0.14
2 -0.57
24 0.15
5 0.28
7 -0.12
8 0.71
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 2 acceptor
1 6 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051DC3500000077

>  <PUBCHEM_MMFF94_ENERGY>
24.7482

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18408878525874628080
10219947 1 18342455932933836454
10857977 72 17022899082078138165
11031198 65 18335427871741586302
11062470 55 11743841360919975875
12032990 46 18409452449242754038
12932764 1 17822839957445589483
14325111 11 18410008870550395404
17834074 16 18187652422342240307
17844478 74 18113056021717079061
18186145 218 18130504223283041108
190213 19 17917712396411536091
20339313 130 18343306950696874432
20671657 1 18193564595070009268
23402539 116 13901907765588191841
42627469 27 17203613683363421159
9939556 21 17917141831233231412

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
6.63
1.49
0.82
2.36
0.4
0.1
-0.95
-0.73
-0.7
-0.1
0.51
-0.01
0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
401.943

>  <PUBCHEM_SHAPE_VOLUME>
134.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
