37393
  -OEChem-05042401533D

 63 65  0     1  0  0  0  0  0999 V2000
    2.4511   -4.8799    0.4851 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9321   -2.0128    0.1235 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6809    5.1090   -0.6892 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3977    4.4659    0.4697 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796    4.1885   -1.6870 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633   -2.4713   -0.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0292   -0.3897    0.7007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707   -1.4299    1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581   -1.2062    1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438   -1.2191    0.0770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3397   -0.8468    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686    0.8362    1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446   -1.0414    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1808   -1.7917   -0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3182    2.0452    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    0.2112   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    0.3206   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163   -2.1912    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587   -0.8696    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118   -2.1238    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5383   -2.2985   -1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4869    3.3353    1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370    1.3538   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949    1.6238   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801    2.7519   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4763   -0.8817    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6008    2.6167   -0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627   -3.3041    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3911   -3.2118   -2.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6009    4.5478    0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111   -2.0628    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5539   -3.2746    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952    4.1009   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7489   -1.4511    2.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530   -2.4350    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -0.2781    2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131   -2.0187    2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7427   -0.4893   -0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8973   -1.3350    1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9632   -0.0116   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0160    0.7680    2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830    1.0181    2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5630   -2.6607   -0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6726   -1.2657   -1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    2.1295   -0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1809    1.9401   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130   -3.1430    0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0435   -2.8442   -0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1786   -1.4505   -1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3840    3.2692    1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309    3.4716    2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465    1.3257   -0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706    1.7815   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2403   -2.4423   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326    0.0461   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    3.4794   -0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9174   -2.6857   -3.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7829   -4.0889   -2.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3735   -3.5616   -2.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039    4.6605   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7202    5.4585    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4667    4.4602   -0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1274   -4.1930    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 31  1  0  0  0  0
  3 33  1  0  0  0  0
  4 33  1  0  0  0  0
  5 33  1  0  0  0  0
  6 10  1  0  0  0  0
  6 54  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 13  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 22  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  2  0  0  0  0
 17 24  1  0  0  0  0
 18 20  2  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 30  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 27  2  0  0  0  0
 23 52  1  0  0  0  0
 24 25  2  0  0  0  0
 24 53  1  0  0  0  0
 25 27  1  0  0  0  0
 25 33  1  0  0  0  0
 26 31  2  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 32  2  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 32  1  0  0  0  0
 32 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
37393

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.42
11 0.27
12 0.27
13 -0.14
18 -0.15
2 -0.18
23 -0.15
24 -0.15
25 -0.14
26 -0.15
27 -0.15
28 0.18
3 -0.34
31 0.18
32 -0.15
33 1.16
4 -0.34
47 0.15
5 -0.34
52 0.15
53 0.15
54 0.4
55 0.15
56 0.15
6 -0.68
63 0.15
7 -0.81
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 29 hydrophobe
1 30 hydrophobe
1 6 acceptor
1 6 donor
1 7 cation
6 13 16 17 18 19 20 rings
6 16 17 23 24 25 27 rings
6 19 20 26 28 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
0000921100000001

> <PUBCHEM_MMFF94_ENERGY>
75.4576

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.644

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18336825291498134786
10622 236 18271230652536159639
1100329 8 18263936431513382592
11331351 85 17986405386137105810
11513181 2 18271820020542463245
12107183 9 18195819462033669633
12166972 35 18272368685007708235
12403260 363 18413671327198799035
12788726 201 17682125374641761098
13140716 1 18046913951072391290
13540713 4 17678183908845222619
138480 1 18335991904427718648
13911987 19 17758965105663477813
14068700 675 18272368646706079626
14466204 15 18264496070172956899
14790565 3 18119267275025638324
15439362 3 18120371223285630564
15664445 248 18268453282000890046
15705408 1 18336276699113580412
15927050 60 17833846232892734814
16087824 20 17831025623988954769
19319366 153 17981320411246919237
21033648 29 17915725514249237850
2132832 1 18341885303937820003
23559900 14 18334859458490122723
24771293 8 18342454838434899898
3380486 145 18047209452763256040
3388396 114 18196934594600042741
4015057 19 18333735732147825235
6004065 56 18335978753006490594
6086070 43 17970043605207134071
6371009 1 18266452298906803329
79837 15 17400369335323638304
9981440 41 17832148594611128856

> <PUBCHEM_SHAPE_MULTIPOLES>
650.19
14.61
7.22
1.34
9.08
7.63
0.37
-9.42
1.94
-1.02
1.83
2.52
-0.53
-5.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1356.529

> <PUBCHEM_SHAPE_VOLUME>
374.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$