53801671
  -OEChem-10101915113D

 42 42  0     1  0  0  0  0  0999 V2000
    0.5981   -2.4404   -1.8272 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1726    1.1819    1.8334 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9837   -3.7303   -0.2071 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7775   -1.9122    1.6313 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9183    0.5047   -0.7329 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    0.9745   -2.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791    2.4296    1.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344    3.0080   -0.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2784    0.9800   -0.4150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6986   -0.4970   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398    1.7120    0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9918   -0.6868    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    1.0692   -1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3905   -2.1564    0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6599    3.1811    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6596   -2.3532    1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295    0.5222   -1.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3479   -0.0939   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    0.7120    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081   -1.4611   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1982    0.1508    0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633   -2.0221   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584   -1.2162    0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544    2.1436    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1059    1.4956   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333   -0.9426   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925   -1.0575    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657    1.1906    1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9540    1.6728    1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786   -0.2627    1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8062   -0.1401    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8626    2.1139   -1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755    0.5285   -2.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5322   -2.6042   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5726   -2.7045    1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982    3.7270    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780    3.3054    0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152    3.6425    1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5402   -1.9525    2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5082   -1.8479    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8984   -3.4182    1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869    3.3900    1.2466 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 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  7 24  1  0  0  0  0
  7 42  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53801671

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
13 0.28
17 0.63
18 0.09
19 0.09
2 -0.18
20 0.18
21 0.18
22 0.18
23 0.18
24 0.63
3 -0.18
4 -0.18
42 0.5
5 -0.43
6 -0.57
7 -0.65
8 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 15 hydrophobe
1 16 hydrophobe
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 7 8 24 anion
5 9 10 11 12 14 hydrophobe
6 18 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
0334F2C700000003

> <PUBCHEM_MMFF94_ENERGY>
59.6707

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.654

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 11312057630540440783
11796584 16 17678164997692332219
12363563 72 16588023507066657685
12633257 1 18264205807614251417
12892183 10 18271236153708218456
13140716 1 17982715669901044964
13583140 156 17988347175111320801
14178342 30 18267028258684734215
14341114 176 18342175578817002563
14341114 328 17203327866475720943
14429115 67 18260838137391277083
14790565 3 18272921710331094416
14955137 171 18272086068239245678
15163728 17 13685439352480623264
16945 1 17767644367275112206
17492 89 18411422778538512275
1979834 28 18057910063941144191
20681677 274 18409166610801024649
20739085 24 18339631245267028432
21065199 12 18342735170269561153
21421861 104 18341345469429580011
23559900 14 18339078194880700629
23572383 38 18188489194400487875
2748010 2 16978112426331980158
2838139 119 11454730319501000290
3286 77 18334856108436204021
392239 28 17987783254484585427
5104073 3 18342454807700099305
7097593 13 18272081656674895069
7808743 9 12679453197360122715
8988823 20 18270964669727063637

> <PUBCHEM_SHAPE_MULTIPOLES>
477.91
11.14
3.95
1.81
15.46
0.43
-0.41
8
7.83
-0.3
0.57
-0.38
0.1
1.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
941.482

> <PUBCHEM_SHAPE_VOLUME>
288.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$