5362833
 OpenBabel05082101313D

 26 25  0  0  0  0  0  0  0  0999 V2000
    3.2226   -1.0121   -0.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914    1.5321   -0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923    2.0923   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427    0.6607    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039   -1.4209   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247   -0.6550    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250    1.0215    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939   -2.8914    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942    0.8668    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071   -0.1938    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2423    2.3646   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733    0.9882   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2079    2.7015   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324    2.7676    0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903    1.1401    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521   -1.3602   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0844   -1.0822   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178   -1.1917    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793    0.4262    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676   -3.4392   -0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761   -3.3511   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -3.0219    1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2861    1.5104   -0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193   -0.8345    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6918    0.2541    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276   -0.4547   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  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
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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>
5362833

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
6
53
88
22
79
12
68
74
93
35
44
62
51
14
55
95
18
94
28
69
59
102
98
32
85
71
65
13
96
7
40
105
45
82
16
56
50
101
48
89
57
66
41
39
11
90
61
3
9
23
46
26
52
104
83
43
67
84
54
2
103
37
63
42
106
92
10
47
34
99
76
15
31
70
8
24
78
5
81
100
58
38
4
80
27
73
77
91
72
60
30
17
36
97
87
33
86
49
19
25
20
29
75
1
21
64

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.42
15 0.15
18 0.15
19 0.15
2 0.14
23 0.15
26 0.4
3 0.14
4 -0.29
5 0.14
6 -0.29
7 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 8 hydrophobe
4 2 3 4 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0051D49100000058

>  <PUBCHEM_MMFF94_ENERGY>
11.1213

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
14251711 518 18261098669501193938
17775402 16 14442892375489056636
18185500 45 17187003640454559189
20201158 50 18201438021942761902
20211469 60 18409730621115281509
20645476 183 17458916937358435914
20645477 70 16534529298548588071
20871998 184 18411703209558146759
23552423 10 17543070538292142637
66348 1 17762618386984707498

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.14
2.71
0.77
3.19
1.26
0.01
1.09
-0.11
-1.24
0.29
0
-0.03
0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
364.394

>  <PUBCHEM_SHAPE_VOLUME>
127

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
