40490669
  -OEChem-04162415213D

 54 54  0     1  0  0  0  0  0999 V2000
   -2.5675    0.5679   -2.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0459   -1.1974   -2.2924 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6441    0.5545   -0.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839    1.0099   -1.3332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5020    1.9337   -1.8120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5173    0.3923    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257    2.2343   -0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4824   -0.7460    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295    3.1561    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1786   -2.0383    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343   -2.5200   -0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081    3.5922    1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015   -2.8903    0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213   -3.3607    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426    3.2123    1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3652   -3.7466    1.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756    2.5128    2.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222   -4.2538    0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692    1.2658    2.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    0.4175    1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.5884    0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627   -0.3617   -0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542   -0.3230   -1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5864    1.1694   -1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506    2.7138   -2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033    0.0699    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7672    1.1593    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886    1.3049   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682    2.7016   -1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4828   -0.4883    0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534    3.4999    0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9363   -2.7905    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450   -1.7876   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939   -3.4028   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206    4.2701    1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3686   -3.6817    1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -2.0258    1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390   -2.5630   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6382   -4.2214   -0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187    4.1452    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0009    2.6705    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073   -2.8803    2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248   -4.5268    2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    3.0589    3.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152   -5.1448    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508   -3.4893    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420   -4.5175    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    0.8429    3.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -0.6288    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514    0.5699    0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351    1.6232    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0047    0.4299    1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7291   -0.1519   -1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -1.3916   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  2  0  0  0  0
  8 30  1  0  0  0  0
  9 12  2  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  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 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  2  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
40490669

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.3
10 -0.29
11 0.14
12 -0.29
15 0.28
17 -0.29
19 -0.29
2 -0.9
20 0.14
22 -0.11
23 0.91
24 0.1
25 0.1
3 -0.9
30 0.15
31 0.15
32 0.15
35 0.15
4 -0.05
44 0.15
48 0.15
5 -0.05
6 0.23
7 0.23
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 23 anion
4 19 20 21 22 hydrophobe
5 10 11 13 14 16 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0269D6AD00000001

> <PUBCHEM_MMFF94_ENERGY>
18.3249

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.577

> <PUBCHEM_SHAPE_FINGERPRINT>
11513181 2 17550950725043649367
12712778 12 18121754202723489474
13122387 1 18192123071249099627
13402501 40 18341334495355927495
13947920 24 18189914161242621692
14251740 79 18338814316369248998
14251757 17 18270694060511918094
14251757 5 18261683687275968182
15003188 3 18197506327481509007
23536364 44 18270412572766245942
5283178 26 18342184418160455943
9862886 166 18412545410391512692

> <PUBCHEM_SHAPE_MULTIPOLES>
455.72
9.12
5.85
2.15
7.06
3.09
0.23
2.48
5.96
-1.34
-2.96
1.62
-0.87
1.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
871.757

> <PUBCHEM_SHAPE_VOLUME>
277.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$