54486902
  -OEChem-04242418073D

 33 33  0     0  0  0  0  0  0999 V2000
   -0.7615    0.6214    0.6422 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370    0.1491    0.6959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415    0.2357   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920    1.2083   -0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246   -1.2105   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475    1.0364    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   -1.3683    0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271   -0.4102    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511   -0.7856   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862    0.3813    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -0.4829   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817    0.4781   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8537    0.1474    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536    0.3081   -1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318    2.2432   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716    1.0436   -1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601   -1.5494   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1057   -1.8769   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789    1.6873   -0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315    1.3586    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284   -1.1886    1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509   -2.4004    0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6778   -0.6856   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0111   -0.5075    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808   -1.4679    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205   -1.3070   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343    0.1735   -1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416   -1.4245   -0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0252    1.0128    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727    1.1571   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2607   -0.3583   -0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300    1.0637    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9993   -0.5035    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  2  0  0  0  0
  2 10  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54486902

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
63
72
115
90
119
94
61
8
21
120
91
71
113
116
126
56
73
108
49
118
24
93
52
50
114
36
101
109
2
122
69
35
62
58
66
102
55
77
129
59
79
123
28
99
107
22
68
34
121
60
128
65
78
111
125
57
82
130
23
5
110
15
131
31
88
89
96
44
92
40
11
29
124
67
100
54
4
70
45
83
10
117
98
30
103
27
9
112
86
3
12
51
25
105
46
16
75
80
26
85
95
104
20
14
48
37
84
87
17
64
106
19
38
7
53
47
18
127
97
41
6
42
76
43
81
39
32
13
74
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.55
10 0.6
11 0.25
2 -0.55
3 0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
3 1 2 10 cation
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
033F677600000001

> <PUBCHEM_MMFF94_ENERGY>
3.1428

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.412

> <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 18409450314992148176
12119455 92 12612752423471221985
13167823 11 18040710343101310434
14123238 8 18260830401696123948
15375358 24 17846780693706496590
17802600 8 12829207784695560590
17834072 33 11887663001325001226
17834076 25 17060338517913096620
19107657 47 11891332058509846780
200 152 17132113533194066738
20279233 1 17918278649105280430
20645477 56 18261391109524051821
20645477 70 17560242410416245990
20871999 31 18334566941573915237
22485316 2 18343864411592648062
23380061 127 17749105586689832940
23402539 116 17095518500524266374
23557571 272 18408608028787197684
23559900 14 18342456998756009046
23590187 198 16805316678881522850
265663 24 17240480317170295338
42788 4 18410575089622716936

> <PUBCHEM_SHAPE_MULTIPOLES>
257.57
10.72
1.22
0.85
12.89
0.12
0.03
-0.23
-0.07
-1.1
0.08
-0.17
-0.04
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
497.374

> <PUBCHEM_SHAPE_VOLUME>
153.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$