53347944
  -OEChem-04262414213D

 42 45  0     1  0  0  0  0  0999 V2000
   -2.1874   -2.7732    0.4343 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3823   -0.2353    0.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304    1.6922   -0.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1169    0.5175   -0.1354 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2683   -0.3817    0.0897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645   -0.6295    0.1241 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7880   -0.7510   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009   -1.7271   -0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617   -1.0645   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675    0.2363    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7897    1.6308    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731   -1.5689   -0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607    1.0565    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -0.7446    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548    0.5590    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864   -1.2315    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0509    1.9120   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855   -2.5641    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2716    1.8667    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744   -1.0848    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300    0.6952   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6051    0.8709   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3848    1.9912   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7274    1.5448   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6723    0.1833   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2396   -1.1382    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5813   -0.6526   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6810   -1.7708   -1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457   -2.7295   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763    2.5380    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843    1.4130    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -2.5746   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604    2.0695    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6734    1.2084    0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9619    2.1869   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706   -3.4128    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1488    2.0902   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4175    1.6067    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3703   -1.3552    0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0349    3.0050   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6231    2.1406   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4213   -0.5895    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3 21  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  2  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53347944

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.08
10 0.1
11 0.51
12 -0.15
13 -0.15
14 0.05
15 -0.15
16 0.17
17 -0.29
18 -0.11
19 -0.3
2 -0.28
20 0.44
21 0.71
22 0.05
23 -0.15
24 -0.15
25 -0.01
3 -0.57
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.37
4 -0.84
40 0.15
41 0.15
42 0.15
5 -0.57
6 -0.49
7 0.37
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 6 donor
5 1 5 16 18 20 rings
5 2 22 23 24 25 rings
5 4 7 8 9 10 rings
6 9 10 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
032E066800000001

> <PUBCHEM_MMFF94_ENERGY>
59.0719

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.762

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113337522226132297
10835480 77 18343022216193433656
11578080 2 16628809972461338666
12730499 353 18411705344484622587
12838862 33 18263064609371880741
13402501 40 18410292489201362789
13530399 1 17750240387062527380
13668630 136 11959724967608156789
14556957 393 15553900995235382632
14931854 50 17988928838073928569
14933364 13 18412546484022599365
15183329 4 16845575301232257625
15475509 35 11383563222839256476
15778101 99 18335984263417239402
1768 4 18412553119852957081
18335252 98 18341618152777554011
18608769 82 18410014381885298323
19611394 137 17896054281651964363
20157964 124 18272654519845618446
20281389 69 18040996215475432085
20554085 129 18059841879905872362
21033648 29 18341040925803851346
21033650 10 14332865780718016219
21150785 3 15626507207337510792
21792934 111 18201993319366820344
221357 26 18131067087379470617
22224240 67 17894348869986537955
23559900 14 18201432635737508840
24771293 8 18335139787269656573
335352 9 18411705349164582158
3545911 37 18409167688995902535
4073 2 18261115204983131498
4340502 62 16226048864243472091
5104073 3 18040151829754388186
53794403 172 18262801903434168629
5758199 1 18409169888140399633
59682541 35 18186812383638782593
59755656 215 18338239258871456199
59755656 520 18113614582683941843
6327066 14 18409727361730969759
636775 72 18410009970099816977

> <PUBCHEM_SHAPE_MULTIPOLES>
491.66
23.09
2.6
0.73
8.86
0.73
-0.01
-18.23
-2.07
-0.46
0.1
-0.33
0.08
1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1065.778

> <PUBCHEM_SHAPE_VOLUME>
272.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$