55462521
  -OEChem-04242411563D

 48 50  0     1  0  0  0  0  0999 V2000
    1.8695   -4.1582   -0.7534 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3194   -0.6992   -1.7426 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8810    1.6055    0.6429 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3852    1.9339   -1.0755 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478   -3.0012    1.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547    2.0951    1.8076 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3368    1.5618    0.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222   -1.2571    0.2716 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948    2.5085   -0.7241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095   -1.4801    0.6184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8443   -2.5289   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567   -0.1669    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0734   -2.0159   -1.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8670    0.2594   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016    0.6782    1.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1985   -2.0500    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047    1.5045   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700   -1.6744    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3082    0.0019    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703    2.5962   -1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3369    1.9122    1.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268   -0.3928    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398    2.3254    0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946   -2.5615   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329   -0.8855   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372    4.0538   -1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613    2.0021   -2.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762   -2.1670   -0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290   -1.9146    1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976   -2.8678    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994   -3.4156   -0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -1.6398   -2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304   -2.8305   -2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008   -0.5094   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957    0.3725    2.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518    2.0501   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1256    2.5471    2.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3830    0.2880    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0828    2.7807   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7397    3.2847    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316   -0.5974   -0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4766    4.1571   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    4.4637   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146    4.6706   -1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060    2.0491   -2.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717    0.9523   -2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441    2.5382   -3.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3307   -2.8460   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4 17  1  0  0  0  0
  5 16  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 34  1  0  0  0  0
  9 20  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  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 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 15 21  2  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 22  1  0  0  0  0
 18 24  2  0  0  0  0
 19 22  2  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 40  1  0  0  0  0
 24 28  1  0  0  0  0
 25 28  2  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55462521

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 0.44
12 -0.14
13 0.23
14 0.1
15 -0.15
16 0.54
17 0.19
18 0.09
19 -0.01
2 -0.33
20 0.36
21 -0.15
22 -0.15
23 -0.15
24 0.18
25 -0.15
28 -0.15
3 1.45
34 0.37
35 0.15
37 0.15
38 0.15
39 0.42
4 -0.19
40 0.15
41 0.15
48 0.15
5 -0.57
6 -0.65
7 -0.65
8 -0.73
9 -0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
3 20 26 27 hydrophobe
6 12 14 15 17 21 23 rings
6 18 19 22 24 25 28 rings
6 2 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
034E4A7900000002

> <PUBCHEM_MMFF94_ENERGY>
50.6139

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.703

> <PUBCHEM_SHAPE_FINGERPRINT>
11513181 2 17413597146857322837
12156800 1 14658153314597210311
12422481 6 18114449142184867392
12633257 1 17822561811337610716
12978246 48 18264214792649060865
13590594 115 17831862348263888106
14251764 38 18263360463545066396
14289585 56 17760940541099428495
14848178 96 18409731750860485672
15210252 30 17896622621398932438
1601671 61 18260555567282535892
17093844 170 18335983091244842304
20567600 299 18411698828744765676
20764821 26 18115293471960847076
21033648 29 17386287576268538301
21860390 5 18341338794924061966
21864079 5 18408884035996234035
22393880 68 17988928898641021590
22749437 52 18191024710261199284
23227448 37 18408604773338955191
23558518 356 18336552723608499747
23559900 14 17845078593645920899
25265897 201 17772502069090367447
469060 322 16878230861398061651
474 4 18334294288022329955
5081480 168 18054254066738346750
508706 21 17894625937984080773
550186 7 16755533296363820116
6287921 2 18339655532526398150
6328613 192 18043813311392597308
9981440 41 18268421502936753362

> <PUBCHEM_SHAPE_MULTIPOLES>
550.95
10.52
4.83
1.8
3.94
0.18
-0.31
-4.74
-0.65
-2.9
-1.05
0.82
-0.77
-1.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
1136.08

> <PUBCHEM_SHAPE_VOLUME>
319.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$