5282820
  -OEChem-04182420193D

 50 49  0     0  0  0  0  0  0999 V2000
  -10.3973    0.0230   -0.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2067   -1.5542    0.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1845    0.0713    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9636    0.9395   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5202    0.6338   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388    0.3760    0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7172   -0.2498    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4352    1.2564    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0448    0.3282   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568    0.7357    0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2434   -0.5114   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0606   -0.7442   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9618    0.6690    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8564   -1.6229    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9335    0.4549   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5652   -1.1021   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2077    1.4841   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731   -0.0431    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4879   -0.8211    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2485   -0.3232   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412   -0.0620    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0352   -0.9270   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988    1.0640   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1167    1.9405    0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4775    0.7462   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6665    1.6368    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4877   -0.6295   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019    0.2627    1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7545   -0.3704    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5767   -1.2536   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710    1.3578   -1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963    2.2649    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0237    0.4076   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1885    1.3285    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967    0.6015    1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1691   -0.6865   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9672   -1.2302    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8293    0.6161    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0903    1.1915   -0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7930   -1.7320    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0245   -2.6276   -0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897    0.5988   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264   -0.9678   -1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1002    1.0152    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3531    1.5811   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1178    2.4897    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105   -0.1888    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316   -0.9646    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2114   -0.1775   -1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1779   -0.5228   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 50  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  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
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  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  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 15  2  0  0  0  0
 10 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  2  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  2  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 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282820

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
10 -0.29
11 0.66
14 0.14
15 -0.15
16 -0.29
18 -0.15
19 -0.15
2 -0.57
20 -0.15
35 0.15
42 0.15
43 0.15
47 0.15
48 0.15
49 0.15
50 0.5
8 0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
3 1 2 11 anion
4 12 13 14 16 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
00509C0400000001

> <PUBCHEM_MMFF94_ENERGY>
4.5399

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 16415757522600067298
10883706 142 10735875076374908825
11315181 36 18272373053279533521
11638347 137 15339122316603432582
14251764 18 17203327793619233768
14251764 46 17275386503879147236
14251920 17 18410293649671019540
14344974 52 14634880777180607093
15510794 2 18260831526735014707
155225 1 10809342235808936439
15690457 1 18131911551133015815
16120349 18 18335140917278604156
16728433 110 18412824711566827529
1754911 235 14779267519070112703
1818759 1 18060421308983948791
21150785 3 17095243605221129652
21267235 1 18412825777029660921
232437 2 18272651242294850647
246663 6 18343303656778711815
33684 2 12757150177561519428
59682541 35 17775281668829278850
636775 8 16515694377693019459
67123 10 18410856560014400924
8209 1 17894632539311514220
9995097 26 18410855468718096391

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
43.09
1.31
0.72
19.32
0.11
0.01
7.47
-3.19
-1.91
0.03
0.06
0.02
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
745.332

> <PUBCHEM_SHAPE_VOLUME>
248.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$