68606139
  -OEChem-05052415363D

 44 45  0     0  0  0  0  0  0999 V2000
   -2.1447    1.5752   -1.1618 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3080   -3.7101   -0.4996 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139   -3.2092   -0.7220 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3611    3.1208   -1.2197 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2934    3.6822   -0.8478 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001   -0.9606    0.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1422    1.8830    0.2498 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057   -0.6334   -0.8448 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216    2.5395    1.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8292    0.6697   -0.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6177   -0.2116    1.1788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588   -1.1526    1.2117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978   -1.3839    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109   -0.6473    0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617    0.6064   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3094    0.8625    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717   -0.8231    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092   -1.5348    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432   -2.6565   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -2.8074   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624   -3.3682   -0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8302   -0.4111    1.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359    0.2689    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257    0.3549   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    2.6178   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471    1.3367    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1186    1.4383    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.2478   -2.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9286    2.8020    1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318    0.1611    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146   -4.3586   -1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4311   -1.1655    1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5601   -0.7547    2.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3846    0.5270    2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0515    1.0893    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688    0.3500   -0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8404    2.0096   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1552    2.1018    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1147   -1.0049   -2.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    0.7165   -2.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393   -0.2128   -2.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4775    1.9693    1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2623    2.9748   -0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1170    3.7049    1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 16  1  0  0  0  0
  7 25  1  0  0  0  0
  8 24  1  0  0  0  0
  8 28  1  0  0  0  0
  9 27  1  0  0  0  0
  9 29  1  0  0  0  0
 10 27  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 26  2  3  0  0  0
 25 37  1  0  0  0  0
 26 27  1  0  0  0  0
 26 38  1  0  0  0  0
 28 39  1  0  0  0  0
 28 40  1  0  0  0  0
 28 41  1  0  0  0  0
 29 42  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68606139

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
28
81
46
12
72
45
70
31
75
16
35
22
66
10
6
83
29
84
25
68
52
73
42
41
78
8
63
30
38
5
82
36
27
69
62
18
61
57
39
48
67
47
64
3
56
11
32
14
79
26
21
53
80
44
59
76
50
60
43
13
17
2
20
23
49
24
51
54
74
19
40
58
9
71
7
15
33
4
55
34
65
77

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.12
10 -0.57
11 0.31
12 -0.71
13 0.05
14 0.23
15 0.12
16 -0.09
17 -0.15
18 0.08
19 0.19
2 -0.18
20 0.18
21 -0.15
22 0.26
23 0.42
24 -0.06
25 0.96
26 -0.14
27 0.71
28 0.28
29 0.28
3 -0.19
30 0.15
31 0.15
38 0.15
4 -0.34
5 -0.34
6 -0.36
7 -0.34
8 -0.36
9 -0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 acceptor
1 12 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
5 11 12 14 15 16 rings
6 13 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0416D8BB00000001

> <PUBCHEM_MMFF94_ENERGY>
75.2746

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.533

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18334297612611659192
10165383 225 18201727284017051067
10369192 42 17917440855868273835
10411042 1 17332802159137515366
105312 117 18410571794734260167
10864689 126 18338797819590314884
12107183 9 18264192653147691786
12403259 118 17822017531522564245
12403259 415 18411146809509168086
12422481 6 17749112149484251164
13540713 4 18191037720477145155
13540713 5 18267280123841596746
13911987 19 18059851732597323849
14950920 106 15719680964709320720
21033648 144 18273498987292796303
21033648 29 18334581221849537781
21133410 32 15050026775588649732
21859007 373 18335417916651167420
23522609 53 17272285740431993849
23559900 14 17976539408420112187
23569914 2 17680112267113617293
2838139 119 18337666417201897463
44249763 50 18129376159066122164
5104073 3 18041849389765532771
5283173 99 18199749314385968626
6327066 14 18410002230668443837
7808743 9 18410851096647208650
7970288 3 9151173164548423808
9980921 52 11388382480988917481

> <PUBCHEM_SHAPE_MULTIPOLES>
539.42
17.6
4.42
1.34
18.68
0.91
0.16
-20.97
-3.08
-1.46
1.23
-0.44
-0.34
3.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
1124.746

> <PUBCHEM_SHAPE_VOLUME>
309.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$