46882988
  -OEChem-04262402483D

 53 55  0     1  0  0  0  0  0999 V2000
   -6.4724   -0.8714    1.9833 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645   -4.6019   -0.3601 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794   -3.4421   -2.1899 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7014   -4.1258   -1.1579 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686    1.6448   -2.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9736   -0.2849    2.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0512    1.7250    2.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723    2.2308   -1.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8570    2.0944   -0.2604 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379    1.1817   -0.3306 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6641    1.0015   -1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954    2.4168   -0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    1.5100    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072    0.9424   -2.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    2.1286   -2.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702   -0.0599    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929    0.3601    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615   -1.2298   -0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4852   -0.0115    1.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116    1.9635   -1.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -2.3515   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    0.6929    1.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2085   -1.1330    1.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170   -2.3031    1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580   -3.6025   -0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599    1.3855    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3830    1.6374    1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228    0.4355   -0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4693    0.9396    2.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7090   -0.2626    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1323   -0.0104    1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3376    1.8552   -1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3034    0.1128   -1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4643    2.6163    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    3.3206   -0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836    2.4014    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    1.7864    1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    0.0217   -2.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932    0.9496   -3.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    2.0268   -3.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977    3.0644   -3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5318    0.1251    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4857   -0.5411    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.3437   -1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4712    0.8862    1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.0944    2.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643   -3.1649    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169    2.7435    0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6433   -0.0591    2.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743    2.3743    2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256    0.1727   -1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7878    1.1461    3.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2124   -1.0051   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 20  2  0  0  0  0
  6 22  1  0  0  0  0
  6 49  1  0  0  0  0
  7 22  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  9 20  1  0  0  0  0
  9 26  1  0  0  0  0
  9 48  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 19 23  2  0  0  0  0
 19 45  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 31  2  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46882988

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
17
90
101
52
109
103
72
9
46
131
115
33
132
116
89
36
28
100
102
75
80
62
97
53
124
40
67
69
71
129
86
110
61
84
83
57
82
94
11
56
113
66
24
107
14
73
98
93
119
48
70
21
54
114
105
37
12
88
112
92
77
63
122
31
38
25
85
34
121
87
106
128
22
76
50
60
47
74
123
133
19
126
117
39
79
127
42
95
64
104
65
29
26
58
96
13
44
130
41
27
32
15
55
30
78
59
35
134
68
99
5
118
111
49
43
81
91
125
18
51
108
4
7
45
3
8
120
10
6
2
20
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.18
10 0.14
12 0.3
15 0.3
16 -0.14
17 0.06
18 -0.15
19 -0.15
2 -0.34
20 0.69
21 -0.14
22 0.66
23 -0.15
24 -0.15
25 1.16
26 0.12
27 -0.15
28 -0.15
29 -0.15
3 -0.34
30 -0.15
31 0.18
4 -0.34
44 0.15
45 0.15
46 0.15
47 0.15
48 0.37
49 0.5
5 -0.57
50 0.15
51 0.15
52 0.15
53 0.15
6 -0.65
7 -0.57
8 -0.66
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
3 6 7 22 anion
6 16 18 19 21 23 24 rings
6 26 27 28 29 30 31 rings
6 8 10 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
02CB60AC00000001

> <PUBCHEM_MMFF94_ENERGY>
82.4486

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18336838481653638434
11115154 58 17049320526419136119
11488393 25 18050837828535234594
12166972 35 13984670269627934657
12422481 6 18262227833688312666
12788726 201 17404316577498411607
12930653 34 18197770012187312696
131258 38 16445597331780086384
14117953 113 17749103371225238231
14178342 30 18115870689796067037
14713325 29 15983675948516581196
14863182 85 18338253603813824213
15219462 58 17342138920254453699
16728300 4 16299764500362225961
17492 54 16953701343227000965
1979834 28 18337687360016158393
20771845 140 18199208324711601939
21304304 249 17603867818991213419
21315764 371 18058747904479767299
22149856 69 18053980396772521435
22956985 138 17898573077190668882
23419403 2 17904476299696325766
255183 313 18265873883376815042
27425 322 17346880074275045689
392239 28 18130499838105881105
4340502 62 17846786221229049987
484985 159 14205288235408568416
563151 248 17775281677181928118
563151 74 18057309601315955113
57527452 28 18120904400314753583
59554788 248 18187355515605836820
6287921 2 18266480736491567555

> <PUBCHEM_SHAPE_MULTIPOLES>
590.44
9.99
3.99
2.91
6.86
4.67
-0.38
-1.17
10.45
-0.83
-3.18
-2.15
-0.54
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
1250.937

> <PUBCHEM_SHAPE_VOLUME>
331.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$