70577556
  -OEChem-04252401373D

 50 52  0     1  0  0  0  0  0999 V2000
   -2.7833    2.2659    3.3390 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2928   -1.7682   -3.0211 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7424   -0.6581    2.7269 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9890   -1.0327    0.9852 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    0.8015    1.1181 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8663    1.1849    0.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771   -3.1085   -1.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5215    1.1388   -1.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9987   -1.1809    1.4866 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.5868   -1.2219   -0.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7350   -1.3807    0.2777 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0217    2.6017    0.7056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6794    3.2449    1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2491    3.3527   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414    2.8896    1.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242   -0.8750   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294    2.3113   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259    4.4938   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6784    0.5603   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237   -1.8021   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469   -1.3138   -0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688   -2.6797   -0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    2.4111   -1.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    4.5935   -2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   -3.1680   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682   -3.6069   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630    3.5521   -2.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4594   -2.4739   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202   -1.2147    0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184   -1.8173   -1.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807   -2.5009    0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988   -1.1877   -0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612   -1.8715    1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739   -0.5398    1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344    3.0308   -0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8401    4.2513    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    2.6658    1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0764    2.4146    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3154    3.9661    1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573    1.4170    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569    5.3108   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837   -0.5817   -0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729    1.6028   -1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644    5.4817   -2.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9141   -3.9027    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573   -4.6720   -0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301    3.6296   -3.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -3.0168    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497   -0.6736   -1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381   -1.9057    2.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 30  1  0  0  0  0
  3 34  1  0  0  0  0
  4 34  1  0  0  0  0
  5 34  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7 22  1  0  0  0  0
  7 28  1  0  0  0  0
  8 19  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 23  1  0  0  0  0
 17 40  1  0  0  0  0
 18 24  2  0  0  0  0
 18 41  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 43  1  0  0  0  0
 24 27  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 48  1  0  0  0  0
 32 49  1  0  0  0  0
 33 50  1  0  0  0  0
M  CHG  2   9  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
70577556

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.29
10 -0.52
11 0.91
12 0.28
13 0.14
14 -0.14
15 0.29
16 0.09
17 -0.15
18 -0.15
19 0.63
2 -0.18
20 0.13
21 -0.15
22 0.08
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.08
29 -0.14
3 -0.34
30 0.18
31 -0.15
32 -0.15
33 -0.15
34 1.16
4 -0.34
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.34
50 0.15
6 -0.43
7 -0.17
8 -0.57
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
1 9 anion
6 14 17 18 23 24 27 rings
6 16 20 21 22 25 26 rings
6 28 29 30 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0434ED9400000001

> <PUBCHEM_MMFF94_ENERGY>
97.5268

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.68

> <PUBCHEM_SHAPE_FINGERPRINT>
10256941 240 17395821325903894444
10670039 82 18340773637863852326
10675989 125 18052834825530794573
1100329 8 18265048214020894079
11513181 2 17488458577013341294
11578080 2 17463104062922664103
12156800 1 15549999811947012715
12553582 1 18046084673890551644
12788726 201 17843992405729052305
13140716 1 18196932390828106395
13965767 371 17833555600328142538
140371 6 18341338846537853295
15351339 4 17400079068517554992
15975801 100 17683545944112779422
17627616 140 17759805136118762004
19315092 285 15432614894209823040
19319366 153 17110157673272704236
20764821 26 18265918894117398349
21421861 104 18265072377722919505
24941158 1 15358845442255904404
25019877 29 17418085555396910294
3187 122 18337666421565280617
3298306 158 17763465419471671975
463206 1 18122626316669091473
469060 322 18336558122666734099
474144 1 18189621725135098116
66674814 147 18119780579267456485

> <PUBCHEM_SHAPE_MULTIPOLES>
647.29
9.08
6.42
2.44
1.19
5.41
0.72
-4.72
4.6
-1.15
-2.46
1.54
1.31
-2.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
1380.117

> <PUBCHEM_SHAPE_VOLUME>
362.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$