54693369
  -OEChem-04242400593D

 37 39  0     0  0  0  0  0  0999 V2000
    2.3625   -0.5954    1.7695 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -3.2592    0.3537 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365   -0.1338    1.6816 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2084    1.4686    0.6449 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844    2.2634    2.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865    4.0662   -1.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252   -3.3491   -0.8271 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047    1.7727   -1.2910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532   -2.0111    1.0303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462   -1.2897   -0.6034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997   -0.3957   -0.6785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6145   -1.5775   -3.2327 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242    0.6812   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    0.8856    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039   -0.6904   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179   -1.4996    0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590    2.1770    1.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    3.2378    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162    3.0718   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672   -3.5821    1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369   -2.9721    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650   -1.1804   -2.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -1.2537    0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0494    1.4487   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    0.2704    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1917    2.4464   -0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559    1.6033   -2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    4.2531    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769   -3.2067    2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027   -4.6633    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816   -1.7980    1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987    3.2057    3.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284    1.6992   -1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4356    0.4427   -1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9440    2.2103   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8353    3.4684   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6890    2.4257   -1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 23  1  0  0  0  0
  3 25  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 17  1  0  0  0  0
  5 32  1  0  0  0  0
  6 19  2  0  0  0  0
  7 21  2  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 27  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  2  0  0  0  0
 11 25  2  0  0  0  0
 12 22  3  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 24 26  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
 26 35  1  0  0  0  0
 26 36  1  0  0  0  0
 26 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54693369

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
64
53
81
20
34
23
54
26
93
1
99
18
29
10
45
49
3
13
56
44
52
30
14
21
42
41
35
8
9
22
33
100
78
47
36
69
27
51
5
4
76
16
58
40
82
32
75
62
94
101
96
48
7
63
70
71
28
104
83
107
43
17
106
105
11
50
46
19
67
74
60
103
72
91
77
87
80
98
6
92
85
102
39
38
97
65
90
24
84
25
95
66
89
61
57
37
12
68
31
15
73
86
88
59
55
79

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 -0.34
11 -0.34
12 -0.56
13 0.06
14 -0.01
15 0.02
16 0.1
17 0.12
18 -0.14
19 0.62
2 -0.29
20 0.29
21 0.57
22 0.54
23 0.44
24 0.23
25 0.43
27 0.37
28 0.15
3 -0.08
31 0.37
32 0.45
4 -0.29
5 -0.53
6 -0.57
7 -0.57
8 -0.49
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 11 acceptor
1 12 acceptor
1 26 hydrophobe
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
5 1 13 14 15 16 rings
5 3 10 11 23 25 rings
6 8 13 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
45

> <PUBCHEM_CONFORMER_ID>
03428DF900000002

> <PUBCHEM_MMFF94_ENERGY>
38.1433

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.892

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18341888576629839729
10937287 8 18263644146309007995
11221954 11 18053956318273235530
11477941 20 16322330168642400268
12156800 1 16384197969775877114
13134695 92 18117834409015538434
13150687 139 11885948931586484354
13965767 371 17604420911751960550
14468879 13 18115029727020071499
14848178 96 18410294718416087497
150020 26 13625460834182579985
151778 21 18335432287036648881
15210252 30 18050035227964378228
15848702 68 18410573959587538090
16067690 210 14997423699885951685
17980427 23 17701222959439839906
21315764 21 18408890607517834217
21860390 5 18272089344703622662
23559900 14 17703796886121709007
238 59 17201661045323428926
44317340 157 18340201904987004069
474 4 18409446960512199811
495365 180 18410567375666255217
513532 50 17773588330427763646
58260988 521 8141803825713491790
6086070 43 18339649936600911507
6201320 77 15361026731803229216
7808743 9 17759253181482370952

> <PUBCHEM_SHAPE_MULTIPOLES>
507.95
10.84
5
2.22
29.14
1.02
0.53
8.06
3.09
-4.72
0.09
-2.05
0.39
1.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1030.266

> <PUBCHEM_SHAPE_VOLUME>
296.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$