53477503
  -OEChem-05082409423D

 56 56  0     1  0  0  0  0  0999 V2000
    5.6165    2.0147    1.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010   -1.5279   -0.9884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3826   -1.4467   -2.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931   -0.6125   -2.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053    0.7362    0.7343 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2282    1.7647    1.3870 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6464   -0.4081    1.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525    2.3838    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456   -1.4929    1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9323    1.8612    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3787   -2.5278    1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0442   -2.7409   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089    2.5088   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0389   -2.8426   -1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090    1.9791   -0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801   -1.5519   -1.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0931   -0.6542   -1.0242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3294    2.6325   -1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4014   -0.3815   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4396    0.6136   -1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8043   -1.5280    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    2.1930   -1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1823    0.9627   -1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4104   -1.6611    1.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5185   -0.6816    2.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3289    0.4075    3.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0244    0.5464   -0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9593    1.6164    2.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5302   -0.8117    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0356   -0.0559    2.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962    3.3449    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1126   -1.4172    2.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878    0.9027    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463   -3.2650    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700   -1.9629   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6070   -3.6807   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631    3.4679   -0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5517   -3.0741   -2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -3.6572   -1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486    1.0205   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3921   -1.2250   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3180    0.5381    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2198   -0.2056   -0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489    3.5913   -1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0404    1.2628   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4443   -2.2917    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989    2.8306   -2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978    0.3008   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7582   -2.5190    2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7887   -0.2303    1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9301   -1.2247    3.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207   -0.6836   -1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7575   -2.2891   -1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0213   -0.0192    4.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6612    1.0946    3.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9137    0.9935    2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 16  1  0  0  0  0
  2 52  1  0  0  0  0
  3 17  1  0  0  0  0
  3 53  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  2  0  0  0  0
  8 31  1  0  0  0  0
  9 11  2  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  2  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  2  0  0  0  0
 20 45  1  0  0  0  0
 21 24  2  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53477503

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.3
10 -0.15
11 -0.29
12 0.14
13 -0.15
14 0.06
15 -0.15
16 0.66
17 0.42
18 -0.15
19 0.14
2 -0.65
20 -0.29
21 -0.29
22 -0.15
23 -0.15
24 -0.29
25 0.14
27 0.1
28 0.1
3 -0.68
31 0.15
32 0.15
33 0.15
34 0.15
37 0.15
4 -0.57
40 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.05
52 0.5
53 0.4
6 0.09
7 0.23
8 -0.19
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 26 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
3 2 4 16 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0330007F00000001

> <PUBCHEM_MMFF94_ENERGY>
24.9318

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10669705 251 18188775088629527507
12778500 126 13686300163154127116
13751561 76 18334580165467457514
14211702 104 18260264140344412617
15328684 2 16702021993784389987
16112460 7 18131356327794494727
19377110 9 17489869345258505441
21197605 99 18268975631517425606
21585482 310 18261108561021586910
2260408 40 17489308559900035660
23424784 1240 18339919325328180662
25122255 55 17749106708230406153
404807 78 17968106352093384730
50009960 94 17681518525896315762
7918774 8 17968103031867198553

> <PUBCHEM_SHAPE_MULTIPOLES>
511.59
20.83
3.65
2.79
21.21
0.38
-0.88
-12.78
-8.97
-3.62
0.53
2.82
-0.82
3.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
998.542

> <PUBCHEM_SHAPE_VOLUME>
305.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$