53495042
  -OEChem-04242415233D

 35 37  0     0  0  0  0  0  0999 V2000
   -0.8104   -1.6622    0.3122 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6272   -0.4604    0.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7534    0.0853   -1.6414 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754   -2.2437    0.0152 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741   -2.6967    0.1272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502    0.3081    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648    0.1047    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731    0.1005   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052    0.7035    1.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9507    0.2885   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380    0.0629   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6829    0.8913    1.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5057    0.6839    0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999   -0.9335   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218   -1.6219    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2729   -0.3286   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070    1.4178   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2768    0.6348   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6108    2.3813   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9458    1.9898   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1531    0.2946   -1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072    0.5738   -0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    0.6011    1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1471   -0.2054   -1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765    0.8670    2.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1142    1.1988    2.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5666    0.8477    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5537   -1.3791   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784    1.7609   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3163    0.3302   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536    3.4365   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7274    2.7400   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6387    0.0880   -2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3744    1.3372   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5731   -0.4071   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53495042

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.29
10 0.08
11 0.05
12 -0.15
13 -0.15
14 0.43
15 0.53
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.28
20 -0.15
21 0.28
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
4 -0.34
5 -0.34
6 -0.14
7 0.37
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
5 2 4 5 14 15 rings
6 11 16 17 18 19 20 rings
6 6 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0330450200000001

> <PUBCHEM_MMFF94_ENERGY>
51.2842

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17385444362609127156
10411042 1 17832987149340143354
10595046 47 17775006756298618475
10693767 8 17701550515706342870
10763959 59 17894349973656126428
10912923 1 17988644039298705635
12236239 1 17846500305140136269
12523318 42 16154004542160806777
12838862 33 18337940290894148208
13402501 40 17894343380364628725
13631057 29 18198338645226439879
14251732 14 16559028311905939655
14251757 5 17487888111437442311
14251764 30 13039184818929056189
14528608 73 18202001036025312889
14681490 219 18343300349206352137
14767858 380 18059850684377253615
14774955 27 18408887351747558514
14931854 50 18202571678735224856
15183329 4 17560806536921550460
15188451 53 14490764523821032745
16079462 125 17458058253563947997
18335252 114 18410853253374918988
18335252 98 18335987549827246491
19784866 140 11815905530558206534
20157964 124 18335417945935281326
20567600 254 17967531281087834138
21033648 29 17168148901734695575
21049683 118 18042945748919163746
21150785 3 18271801342130443765
21298829 104 18409732837809770445
21315763 76 18411419535695863384
22765269 38 18040710377112505615
2297311 6 15267060346595002091
23081809 10 17846499188765345587
23198884 109 17346885550099384399
23845131 108 18113899398813049466
2767999 5 18410853278707022080
2838139 119 18413393129013291928
312425 54 12901550182230914108
335352 9 18411423904632086966
4325135 7 18202561774629577341
474 4 18410578392173187834
5104073 3 18187091649763204434
5283384 27 18040427819477352877
543368 44 18202566189850981681
6327066 14 18263925613276487780
8863177 126 12031491233787823605

> <PUBCHEM_SHAPE_MULTIPOLES>
414.32
18.37
2.11
1.19
6.12
0.69
0.09
-9.21
-4.91
-3.46
0.12
2.78
-0.3
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
882.147

> <PUBCHEM_SHAPE_VOLUME>
232.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$