70551564
  -OEChem-04162408373D

 45 46  0     0  0  0  0  0  0999 V2000
    3.3056    3.1031   -1.8740 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3477   -1.9617    1.3584 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6699   -1.7398   -0.7805 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7032   -0.4352    0.6101 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588    2.6105    0.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225   -2.2259   -0.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159    2.1787    2.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2562   -0.5482   -0.1023 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.6746    1.0626   -1.5338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5484    2.9983    0.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407   -4.2230   -0.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607   -4.7632    0.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9169    0.4873   -0.7194 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5424    0.6162   -1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118   -0.4052   -2.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206    1.0313   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    1.1467   -1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286    1.9764    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    2.0923   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170   -1.7873   -1.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586    2.5071    0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285    1.7314    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5288    2.4368    1.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580   -0.0673    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872    1.8515   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    0.7118    1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521    0.9522   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992   -0.1875    1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4963   -1.0291    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5689   -3.4402   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341   -3.7853    0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411   -2.8953    2.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568   -0.0703   -3.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542   -0.4765   -2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544    0.8277   -1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912   -2.4951   -2.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426   -1.7604   -1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9989    3.2475    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    0.6098    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    1.0405   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855   -0.9732    1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598    2.4908    3.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7370   -1.9046    1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -3.3276    2.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -2.8189    2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 29  1  0  0  0  0
  5 19  1  0  0  0  0
  5 22  1  0  0  0  0
  6 20  1  0  0  0  0
  6 30  1  0  0  0  0
  7 23  1  0  0  0  0
  7 42  1  0  0  0  0
  8 13  1  0  0  0  0
  9 13  2  0  0  0  0
 10 23  2  0  0  0  0
 11 30  2  0  0  0  0
 12 31  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 21  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
 28 41  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 43  1  0  0  0  0
 32 44  1  0  0  0  0
 32 45  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <PUBCHEM_COMPOUND_CID>
70551564

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
99
11
40
56
43
18
7
36
64
118
60
92
48
95
49
25
93
84
119
75
123
13
115
126
76
24
86
80
139
47
108
102
69
83
23
91
113
112
114
96
133
27
136
124
88
137
72
67
57
54
42
132
134
14
65
87
59
140
71
35
103
30
68
45
9
97
116
121
100
53
79
74
106
29
101
63
66
20
3
85
117
51
89
138
41
131
110
127
129
73
61
107
82
39
78
15
94
90
81
98
62
5
104
34
120
10
135
111
37
105
32
38
46
50
77
21
31
12
58
122
17
55
125
19
26
22
28
44
6
52
130
4
16
128
70
8
2
109

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.18
10 -0.57
11 -0.57
12 -0.57
13 0.91
14 -0.14
15 0.14
16 0.13
17 -0.15
18 0.09
19 0.08
2 -0.34
20 0.28
21 -0.15
22 0.08
23 0.63
24 -0.14
25 0.18
26 -0.15
27 -0.15
28 -0.15
29 1.16
3 -0.34
30 0.72
31 0.51
32 0.06
35 0.15
38 0.15
39 0.15
4 -0.34
40 0.15
41 0.15
42 0.5
5 -0.17
6 -0.43
7 -0.65
8 -0.52
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 5 acceptor
1 7 acceptor
1 8 acceptor
1 8 anion
1 9 acceptor
3 7 10 23 anion
6 14 16 17 18 19 21 rings
6 22 24 25 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0434880C00000001

> <PUBCHEM_MMFF94_ENERGY>
91.0063

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.968

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 18198340654658860375
11135609 12 18116703205197787304
12156800 1 17319065698399083083
12788726 201 18128820922705094677
13135754 10 18263942062273458475
13631057 29 17904489849965087300
13726171 33 17842027604020177052
1813 80 18262522464778079452
20775530 9 18045205288322268950
21049683 271 9870590194244842257
3383291 50 18343011207876476927
3633792 109 18267846338254675501
3737641 26 17830463030812646386
4058900 60 17971745576503808381
4073 2 18342729742311776482
445580 42 18412538834253536410
463206 1 18408319965588838232
469060 322 15068902043772737619
484985 159 18335415789972754571
5486654 36 18409728491344174728
5912855 24 18194134120823932872

> <PUBCHEM_SHAPE_MULTIPOLES>
586.66
11.17
5.24
1.94
14.81
5.22
0.05
1.96
-1.88
-5.14
-1.07
-1.26
-0.2
-1.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
1251.062

> <PUBCHEM_SHAPE_VOLUME>
327.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$