5284499
  -OEChem-04242420133D

 55 54  0     0  0  0  0  0  0999 V2000
    6.3765   -0.5281   -0.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4313   -2.4396    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -1.8262    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696    3.0931   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830    2.2210   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360   -1.4492    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776   -2.8440    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    2.2798   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527    1.3551    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570   -2.0192   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133    3.1472    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5023   -2.2809    0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5128    0.5207    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223   -0.9617   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739    2.3314    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044   -1.7404   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3548   -0.4938   -0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4284   -1.5497   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4119    3.1846    0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313   -2.8315    1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687   -3.2939   -0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375   -1.3771   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0167   -1.0172    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183    3.7715    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    3.7215   -1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067    2.8738   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5408    1.5835   -1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -1.0236   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080   -0.6167    0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109    1.6851    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1035    1.5732   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919   -3.2852    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101   -3.6683   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4529    2.0135    1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499    0.6846    0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1764   -2.4852    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0069   -2.8143   -0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113    3.8226    1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    3.7797   -0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1964   -3.0912    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5802   -1.5482    1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3309    1.1942   -0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8515    0.0605    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -0.1616    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186   -0.4834   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3663    1.6528   -0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034    1.7102    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8283   -2.4117   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6138   -0.1874   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6687   -1.9939    0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5182   -2.3206   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702    3.8560    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    3.7923   -0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2792    2.5494    0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2547   -0.9456   -0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 55  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 12  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 18  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 19  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  2  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284499

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
12 0.14
13 0.14
16 -0.29
17 -0.29
18 0.28
48 0.15
49 0.15
55 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 19 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0050A29300000001

> <PUBCHEM_MMFF94_ENERGY>
0.3553

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 18268157474570495910
12038231 1 18409726274977636649
13402501 40 18411136922230533064
14251757 5 18335424534631384738
14647877 51 18340485668559077256
14765038 42 18055652624001540625
14790565 3 17332248593544951281
14931854 50 18264198124366074431
15006816 218 18122060077182210321
18336668 15 18041005020464422532
20721686 56 18264489653655645603
20765182 40 18337101260257992578
21141583 151 18124035632978284007
21344244 246 17980464983164976183
23559900 14 18339353158196704897
3014063 31 18410856607412067492
5047190 48 17258208004922661984
57527585 103 17243585484073317195
59567204 34 18409452462586553084

> <PUBCHEM_SHAPE_MULTIPOLES>
385.14
11.09
5.04
0.86
10.51
2.78
-0.02
-4.16
-2.15
0.63
0.68
-0.25
-0.01
1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
696.378

> <PUBCHEM_SHAPE_VOLUME>
246.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$