2810835
  -OEChem-09192603143D

 52 54  0     0  0  0  0  0  0999 V2000
   -0.4956   -1.4763   -2.6455 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -1.8550    2.0558 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218    2.7845    0.7997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5540   -0.8349   -1.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7274    1.6815    1.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2752   -0.9248    1.8343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360    1.1385    1.0981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608   -1.6696   -1.5653 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955   -0.6857   -0.4892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620    3.3905    1.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9574    1.9918    2.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476    0.1029   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003    3.3870    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546   -1.0889   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9130    1.0442    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4754    0.2169   -0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5346   -1.6912   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    2.1449   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5630    1.2017   -0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517   -1.9117   -0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4519   -2.0581    1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0520    1.0550    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7916    0.4046   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844    2.5843   -1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -2.4992   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -2.6457    1.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7275    0.8440   -2.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239    1.9339   -2.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964   -2.8662    0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7858   -1.2654    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -2.4333    0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939    3.8846    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261    3.9764    2.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427    1.5035    2.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401    2.0591    2.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713    2.8538   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980    4.4205    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963    0.6470    0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2224    1.1141   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1685    1.0572   -1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1630    2.2201   -1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529    0.7672    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940    3.4456   -1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682   -2.6760   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220   -2.9304    2.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991    0.3473   -2.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    2.2796   -3.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -3.3214    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1025   -1.1056   -1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6981   -2.1103    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3155   -3.2213    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9015   -2.8300    1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5 15  2  0  0  0  0
  6 30  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 38  1  0  0  0  0
  8 14  2  0  0  0  0
  9 23  1  0  0  0  0
  9 30  1  0  0  0  0
  9 49  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 24  2  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 43  1  0  0  0  0
 25 29  1  0  0  0  0
 25 44  1  0  0  0  0
 26 29  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  2  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 31  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2810835

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.18
11 0.3
12 -0.09
13 0.28
14 0.23
15 0.72
16 -0.04
17 0.05
18 0.08
19 0.18
2 -0.19
20 0.18
21 0.19
22 -0.15
23 0.12
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.36
30 0.57
31 0.06
38 0.37
4 -0.02
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.37
5 -0.57
6 -0.57
7 -0.73
8 -0.41
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 acceptor
1 9 donor
5 4 8 12 14 16 rings
6 17 20 21 25 26 29 rings
6 18 22 23 24 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
4

> <PUBCHEM_CONFORMER_ID>
002AE3D300000004

> <PUBCHEM_MMFF94_ENERGY>
72.5021

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.673

> <PUBCHEM_SHAPE_FINGERPRINT>
11513181 2 17482831173481469814
11578080 2 13407378308530962492
11828532 37 17488159652270503423
12156800 1 17613950224553906360
12166972 35 18334286578503279750
12633257 1 18040153994243740382
12788726 201 18343033176855559980
14114207 22 17103114798574524360
15420108 30 17477206025028734640
17809404 112 18125712633329461200
192875 21 18411699872510995602
20764821 26 17978832018674920482
20775438 99 16908309264158287007
21315764 21 17895186753143479692
24893992 56 18260824862021944117
3298306 158 18408884045124218785
463206 1 18412266108035732025
474 4 18334013852644307399
57527585 103 18191897615441699107

> <PUBCHEM_SHAPE_MULTIPOLES>
594.14
9.87
4.2
2.37
2.4
1.22
-0.56
-1.42
-1.88
1.41
1.36
-0.02
0.2
-2.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
1264.717

> <PUBCHEM_SHAPE_VOLUME>
331.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$