54675960
  -OEChem-05072417563D

 44 46  0     0  0  0  0  0  0999 V2000
   -3.8054   -4.1213    0.1363 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674    2.0935   -0.6953 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221    2.7954    0.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -1.6049    1.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8193    0.9138    2.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7064    2.6750   -0.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380    2.3145   -2.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003   -1.3841    0.3383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    1.9106    0.1247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038    2.5207    0.3647 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875   -0.5238   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960    0.8664    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066   -2.8312    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658    0.6004    0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -0.8890    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833    1.4172    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7474   -1.0347   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3692    1.7121   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484    1.1489    1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -3.3625   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998   -0.1830   -0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6110    1.1910   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627    0.3430   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012   -0.1848    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993   -0.5099   -1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4763   -1.5652    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743   -1.8904   -1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128   -2.4180   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281   -3.0913    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -3.3282    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655   -2.0973   -0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2593    2.7942   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449   -4.4476   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738   -2.9277   -1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362   -3.1582   -1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7660   -0.5955   -0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4270    1.8588   -0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938    2.0742   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4166    2.7872    1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    3.0760    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9987    0.4622    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344   -0.1211   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1327   -1.9624    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715   -2.5427   -1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  1  0  0  0  0
  3 40  1  0  0  0  0
  4 15  2  0  0  0  0
  5 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 20  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  1  0  0  0  0
 18 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54675960

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.18
10 -0.64
11 0.12
12 0.03
13 0.3
14 0.03
15 0.62
16 0.05
17 -0.15
18 -0.15
19 0.62
2 1.45
21 -0.15
22 -0.15
23 -0.01
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.18
3 -0.53
31 0.15
32 0.15
36 0.15
37 0.15
38 0.37
39 0.42
4 -0.57
40 0.45
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.57
6 -0.65
7 -0.65
8 -0.48
9 -0.35

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
6 11 12 17 18 21 22 rings
6 23 24 25 26 27 28 rings
6 8 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
7

> <PUBCHEM_CONFORMER_ID>
034249F800000001

> <PUBCHEM_MMFF94_ENERGY>
60.9859

> <PUBCHEM_FEATURE_SELFOVERLAP>
52.04

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18413387639918474087
10759866 29 18339922615289070550
11014199 57 17692807507757206583
12467345 10 18410294687828888940
12553582 1 18271514377584453667
12670546 177 18334575698885773988
12788726 201 17273133484400914785
13383661 66 17557734579044266918
13631057 29 18342175621650676343
13944108 23 16313842385463475941
14251751 93 18410005550799119037
14251757 5 18342175557653623259
14279260 333 18339079277650867958
144659 39 18201163173974053829
14617045 38 18412830192123983959
15064986 96 17559701511136567471
17349148 13 17967533493307273416
17909252 39 18200035178392358282
20775530 9 18197207269114982075
221357 26 18340483490688904719
221490 88 18341330093225406640
22393880 68 18410009923344936108
23559900 14 18342729711424780656
23566358 2 18341337695333403342
2838139 119 16877953750244995036
329604 57 18338234985141483294
3493558 16 15508580427551162998
3737641 26 18341059600353912943
4280585 95 17693099566060991910
484989 97 18341905138571507422
5309563 4 18051127296662458207
57307002 85 17751097974948387770
59755656 215 18409165532500301015
6287921 2 18116716411885067245

> <PUBCHEM_SHAPE_MULTIPOLES>
537.66
11.93
4.11
1.24
5.22
2.1
0.02
0.91
2.81
-3.27
0.52
-0.62
-0.25
0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
1138.499

> <PUBCHEM_SHAPE_VOLUME>
302.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$