54693371
  -OEChem-04192406423D

 40 42  0     0  0  0  0  0  0999 V2000
   -2.8293    0.5084    1.6443 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944    3.0830    0.0807 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9652   -0.8358    1.1143 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839    0.5698    1.9074 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480   -2.2779    2.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -4.3235   -1.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0541    3.4037   -0.9207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320   -2.0246   -1.2845 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745    2.2220    1.0397 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    1.5929   -0.4412 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747    0.8071   -0.3991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363    1.2044   -3.4119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161   -0.8886   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185   -1.0152    0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8050    0.4579   -0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738    1.3272    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6377   -2.2691    1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562   -3.3728    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500   -3.2917   -0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950    3.6062    0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1466   -1.6954   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079   -0.8133   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826    3.0688    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9419   -1.6895   -1.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222    0.8702   -2.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765    1.5578    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177    0.2181    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317   -1.9123   -2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919   -4.3631    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377    3.2845    2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    4.6994    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -1.3429    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8601   -2.7282   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630   -1.1717   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    0.2183   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3390   -2.0683   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2766   -0.6777   -1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8270   -2.3262   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608    2.0315    1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869   -3.2032    3.2057 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 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 17  1  0  0  0  0
  5 40  1  0  0  0  0
  6 19  2  0  0  0  0
  7 23  2  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 28  1  0  0  0  0
  9 23  1  0  0  0  0
  9 26  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  2  0  0  0  0
 11 27  2  0  0  0  0
 12 25  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 25  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 20 23  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54693371

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
122
127
6
43
34
27
76
69
113
48
46
31
81
125
65
111
91
90
14
40
80
24
97
61
101
109
121
11
88
95
12
77
118
120
22
44
107
115
98
112
26
102
4
126
47
70
15
99
74
23
58
114
84
123
54
110
51
1
86
8
42
71
36
78
52
64
92
117
94
2
32
116
60
21
16
75
73
63
57
85
19
25
105
96
20
10
35
49
104
119
66
33
17
79
62
103
59
28
5
93
124
7
38
37
53
108
67
82
55
18
45
87
30
100
13
72
50
29
68
9
56
39
89
83
41
106

> <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
22 0.23
23 0.57
25 0.54
26 0.44
27 0.43
28 0.37
29 0.15
3 -0.29
39 0.37
4 -0.08
40 0.45
5 -0.53
6 -0.57
7 -0.57
8 -0.49
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 11 acceptor
1 12 acceptor
1 24 hydrophobe
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
5 1 13 14 15 16 rings
5 4 10 11 26 27 rings
6 8 13 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
03428DFB00000003

> <PUBCHEM_MMFF94_ENERGY>
37.9295

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.892

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 18115326539847294115
10928967 22 18266746955565575674
11315621 246 18335990758072390580
12655364 131 13541064439438200764
12717326 25 16770444443604178790
14114206 34 17749095708391717786
14251757 5 18337954481080452848
14279260 333 17968098561260405754
14659021 117 18269249362030058304
15119646 57 14056991689999936254
17809404 112 17981012478907765568
18927931 339 18342182129127516524
20775530 9 18188483708935479530
23466295 7 18410018757660245161
3383291 50 18343579616980692491
395649 100 18408608029652432118
404807 14 18197777915523372695
445580 160 18270412577498887678
484985 159 18412543184944514095
508706 21 18130223762145602526
56633871 153 18128262375072708803
58260988 521 18188507774602980065
58260988 647 17984120824999033967
70251023 43 17905881827527963027

> <PUBCHEM_SHAPE_MULTIPOLES>
528.53
12.94
4.94
2.31
40.01
1.54
0.73
8.09
4.38
-6.04
0.1
-1.8
0.51
1.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1068.198

> <PUBCHEM_SHAPE_VOLUME>
309.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$