52456586
  -OEChem-05032422523D

 35 37  0     0  0  0  0  0  0999 V2000
   -0.0856   -1.2569    1.8148 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6881    1.3313    1.1779 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250    1.4950    1.5095 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419    1.4280   -1.1540 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6442    1.3552   -1.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3758    2.4181    0.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645   -1.0590   -0.6359 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122   -2.6715    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502   -2.3699   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -0.3891    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357    0.9748    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    1.8779    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798    2.0382    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654   -3.9557    1.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582   -3.3916   -1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469   -4.9484    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085   -4.6722   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2278    1.7601    0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312    1.8439   -1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540    1.6081    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    1.6922   -1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4383    1.5058   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687    1.5742   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004    1.8113   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5037    3.0637    0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -4.1785    2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119   -3.1867   -2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934   -5.9492    0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156   -5.4570   -1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990    1.7863    2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537    1.9342   -2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1027    1.6655   -2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282    0.5657   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717    2.3172   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5957    1.5671   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 35  1  0  0  0  0
  6 24  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 21 32  1  0  0  0  0
 22 24  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52456586

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
124
118
33
67
90
79
94
89
117
74
54
122
116
91
32
29
112
97
66
51
40
105
18
45
103
92
84
120
24
100
38
19
61
80
113
110
98
69
119
93
23
104
77
102
64
6
115
123
21
83
31
73
34
76
15
106
71
11
72
26
78
2
86
82
70
95
87
121
47
36
46
107
44
20
114
101
88
111
56
35
75
42
63
96
5
81
30
41
109
59
57
27
108
58
62
52
48
99
60
39
85
22
28
49
43
65
50
37
53
13
17
9
55
14
8
68
10
3
4
12
7
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.08
10 0.33
11 0.15
12 0.03
13 -0.18
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.33
20 0.19
21 -0.15
22 0.29
23 0.19
24 0.66
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.19
30 0.15
31 0.15
32 0.15
35 0.5
4 -0.19
5 -0.65
6 -0.57
7 -0.57
8 0.04
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 5 6 24 anion
5 1 7 8 9 10 rings
6 12 18 19 20 21 23 rings
6 8 9 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03206C8A00000001

> <PUBCHEM_MMFF94_ENERGY>
57.9164

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.651

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18266184010571493375
10721379 63 17982462490327363241
10764073 3 14420070165161448017
11477941 20 16899915085781123366
11488393 25 17973714792954364309
11578080 2 16737488729713153429
12156800 1 15910468183795984790
12160290 23 17981065302905477507
12363563 72 17259907841556526066
12553582 1 17043470094272844618
12788726 201 17831582346170374035
13257819 37 18190198925779087909
133893 2 17975994071874020073
13681431 1 17832994845181922753
13968360 50 18337377267667151109
16752209 62 18193271012722266441
1813 80 17548419203127008259
18915476 22 18265634099705805505
20197701 30 18411131459343498937
20567600 347 18409169887818717541
21120745 212 7725050452627255131
21344244 246 18268997496452449759
21731516 1 17332263390228440426
22956985 138 18044115487230843771
23419403 2 17395627901613161771
23598288 3 17680731502750159888
23728640 28 18337960120303804570
38695281 34 18411691072133581651
4017518 198 18341612591095748750
404807 78 17899395766414785975
44802255 64 17969243255474104436
46194498 28 17900242123800288677
5385378 56 18267594511584687569
6669772 16 18341058432322879206
81228 2 17764313142693886369
9841814 1 17683243560860699331

> <PUBCHEM_SHAPE_MULTIPOLES>
470.34
7.86
6.2
1.61
5.2
11.45
-0.02
-12.33
-1.79
-0.37
-0.76
-0.49
0.18
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
999.202

> <PUBCHEM_SHAPE_VOLUME>
265.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$