53435896
 OpenBabel05082101323D

 28 28  0  0  1  0  0  0  0  0999 V2000
   -0.8015   -0.1934   -1.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066   -0.3700    0.9452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486    1.6923    0.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603   -1.1423   -0.2729 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4693   -0.5376    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -0.1091   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767    0.4653    0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429   -1.5407    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282    0.9248    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894    0.3859   -1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610    0.6561    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017   -0.2313   -0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259   -2.0324   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525    0.3456    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224   -1.2641    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961    0.6452   -0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350   -0.9845   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    1.3210    1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -0.2853    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351   -2.0686   -0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6303   -2.1979    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7317    1.3546    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788    1.7153   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843   -0.2557   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0209    1.3360   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620   -1.0826    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220   -0.5669   -1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798    0.0877   -0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  6  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  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  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
  9 12  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
 10 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
53435896

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.56
10 0.34
11 0.66
2 -0.43
3 -0.57
4 0.28
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 12 hydrophobe
1 3 acceptor
4 5 6 7 9 hydrophobe
6 1 2 4 8 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
032F5DF80000001E

>  <PUBCHEM_MMFF94_ENERGY>
19.9344

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.379

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 13973671867341711237
11615757 297 13695872541139235310
12251169 10 17095529491271821029
124424 183 17704355463892952346
12932764 1 17530951515135908696
13024252 1 13190328068234300039
13380535 21 18186518774456749002
15775835 57 17822006497535289944
17834072 8 17917157104833255180
18186145 218 18260824917402792496
1986462 14 18335702775671723334
20281407 28 8430320155822877160
20645464 45 18409733954046989031
20645477 56 18130499855390907208
20645477 70 16988854869530443822
20653085 51 17417801868395295209
23402539 116 18339918316448839463
57812782 119 10879993562531746506
9882013 296 12035736409807158408

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.35
7.47
1.3
1.09
8.09
0.01
0.19
-2.2
0.03
-0.99
-0.16
-0.24
-0.04
0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
443.733

>  <PUBCHEM_SHAPE_VOLUME>
138.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
