2405
  -OEChem-05181316583D

 54 54  0     1  0  0  0  0  0999 V2000
    3.2498    1.3404   -0.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9414    0.6481   -0.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9816    1.3890    0.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8396   -0.6608   -0.1720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540   -2.0133    0.6994 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -1.2965   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016   -0.0048    0.5945 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0975   -3.2073    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554    0.9615    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986   -3.9569    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756   -2.8304   -1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119    1.6298   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061    2.2169   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631    2.5314   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4848   -1.8672    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267    1.3967   -1.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501    2.1539    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790    1.6407    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0909    0.3835    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362    1.6913   -1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    2.4483    0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1294   -2.9627   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9859   -1.6315    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247   -1.9319   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744   -1.0128   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178   -0.2376    1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9452   -3.8809   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508   -2.2662    1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562    1.8683    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521    0.4797    1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -3.3459    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615   -4.8747    0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498   -4.2439    1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252   -2.5572   -2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588   -2.0071   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294   -3.6843   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6857    0.0374   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502    3.3781    0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    2.8244   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1145   -2.1762    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665    0.9854   -2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    2.3783    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7170    0.0837    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1543    0.6275    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5825    2.4622    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7294    1.9174   -0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439    1.5040   -2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448    2.8621    1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4580   -2.6945   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432   -3.0960   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5865   -3.9176   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3450   -1.0576   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2737   -1.0919    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5274   -2.5835    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 37  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2405

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
12 0.08
13 -0.14
14 0.42
15 0.28
16 -0.15
17 -0.15
18 0.28
19 0.28
2 -0.68
20 -0.15
21 -0.15
28 0.36
3 -0.56
37 0.4
4 -0.56
41 0.15
42 0.15
47 0.15
48 0.15
5 -0.9
6 0.27
7 0.28
8 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 15 22 23 hydrophobe
3 8 10 11 hydrophobe
6 12 13 16 17 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0000096500000001

> <PUBCHEM_MMFF94_ENERGY>
50.9217

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.754

> <PUBCHEM_SHAPE_FINGERPRINT>
10763959 59 8862942801339220552
11796584 16 18263638472705377761
11963148 33 18263074440884649130
12596602 18 17489310797414571264
13583140 156 18057869282593763104
14251740 57 18201165351475292286
14681488 357 18057337084384395462
20028762 73 18340486771985916118
21197605 99 18411982507229746106
23424784 1240 18270126712216501839
25222932 49 18201716279777887260
3246872 21 18339917242322458607
325973 47 17616252919936342651
33382 64 18410859841042829073
444735 86 18261100864345533283
463206 1 18267025136281018003
5104073 3 17917716846436317513
5326457 24 18413673500473480147
6431902 208 18408884066424878023
7970288 3 18266176330900819363

> <PUBCHEM_SHAPE_MULTIPOLES>
444.87
14.89
4.76
1.12
16.91
4.01
-0.23
9.99
1.93
-0.47
0.03
-0.39
-0.02
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
875.216

> <PUBCHEM_SHAPE_VOLUME>
268.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$