52239275
  -OEChem-04242417013D

 42 44  0     1  0  0  0  0  0999 V2000
   -2.7233    0.4518    1.7193 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220    2.2801    0.8124 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696    1.2121    0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304   -3.4301   -0.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609   -0.3574   -0.6903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711   -3.9605    0.4845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172   -2.0910    0.7948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7143   -0.7329    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831    1.5915    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483    0.9735   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -2.4651   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979   -1.0324   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7294    2.9358    0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0792    1.7299   -1.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300   -1.5943    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -1.8319   -0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336    0.2609    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    1.0183    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262   -1.5682   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9258    0.4826   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2527    3.6616   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4262    3.0686   -1.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9901   -0.8106   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683   -3.1350    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3285    2.7525    1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2830    0.5901   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8964   -2.1575    1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966    3.4055    1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189    1.2766   -2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278   -0.8057    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312   -2.6604   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645    0.6637    0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941   -2.5750   -1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5272    4.7036   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346    3.6489   -2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9078   -1.2914   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6620    2.8305    0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961    2.1559    1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578    3.7675    1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5145   -0.2924    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    0.3690   -1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0895    1.3114   -0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 24  3  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 28  1  0  0  0  0
 14 22  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 19 23  2  0  0  0  0
 19 33  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52239275

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
95
11
29
86
88
45
103
38
20
105
17
60
81
84
97
23
55
46
72
71
96
64
90
104
9
80
53
39
61
48
14
57
43
85
74
7
3
30
44
78
62
83
92
13
19
59
58
36
27
50
73
79
24
91
101
28
16
2
21
5
42
8
63
69
68
31
52
82
67
56
6
77
93
35
66
98
65
76
54
37
25
32
41
75
99
4
34
12
22
51
33
26
102
89
47
40
87
15
94
70
18
49
100

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.08
10 0.23
11 0.49
12 0.03
13 -0.15
14 -0.15
15 -0.14
16 -0.18
17 -0.15
18 0.08
19 -0.15
2 -0.36
20 0.08
21 -0.15
22 -0.15
23 -0.15
24 0.36
25 0.28
26 0.28
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.57
5 -0.57
6 -0.56
7 0.44
8 0.2
9 0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 1 5 8 9 10 rings
6 12 17 18 19 20 23 rings
6 9 10 13 14 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
031D1BAB00000001

> <PUBCHEM_MMFF94_ENERGY>
80.0987

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.675

> <PUBCHEM_SHAPE_FINGERPRINT>
105312 117 18335986372066593533
10675989 125 17546728149289983105
12107183 9 18044645413628917514
12769317 202 18050275969424034197
12788726 201 18187917443821804619
13402501 40 18337108956174969660
13944108 23 17327171053311628133
14251764 38 18410013273092717308
14347329 18 18410568466667511656
14466204 15 18412260662676317522
14848178 96 18267017263115113485
14931854 50 18129373800676117405
14932701 244 18342447154706577415
14950920 106 14274039709102108821
18608769 82 18409733976265312315
20238998 120 18194123152332098811
21033648 144 18341618074845364822
21033648 29 17968950664752642573
21279426 13 18342467998256918822
21315764 268 18127411378979114568
21401589 2 18189060811275529193
22956985 138 16458278154309063259
283562 15 18334575789423784251
2838139 119 18119525445023750727
350125 39 18269283524147085474
4144715 1 18335991904539320170
474 4 17905321824370109667
508706 21 18409724075606409877
5252454 2 18041278738614093111
6327066 14 18261670355681735549
6328613 192 18334861624092266132
6677587 24 15872173122289177415
7808743 9 18334294249293706145

> <PUBCHEM_SHAPE_MULTIPOLES>
511.35
14
4.75
1.24
18.96
1.5
0.02
-8.76
2.3
-6.96
-0.2
-1.26
-0.57
2.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
1091.298

> <PUBCHEM_SHAPE_VOLUME>
285.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$