2477
  -OEChem-05221319143D

 59 62  0     0  0  0  0  0  0999 V2000
    3.4964    1.8204    1.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622   -2.1009   -1.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732   -0.0817   -0.2355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240   -0.9008    0.0122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2619   -0.0902    0.0867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9627    1.3323   -0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4998   -0.5443    0.6878 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4504   -0.1000    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7803    0.7141   -1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567   -0.3369    0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9245    1.6391   -0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6094    0.9690    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5741    0.6685    1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519   -1.4190   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607    0.8783    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3531   -1.2335   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140    0.1131   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706   -0.5535    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -0.3711   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698   -1.0788    0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788    0.5231   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4936   -1.6359    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2731    0.7275   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9078   -1.5040    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6189    0.2437    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2790    1.6249   -0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7995   -0.1941    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2519    0.8906   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.2811   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1291    0.0503   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3629   -1.1453    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8476   -0.6114    1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5384    2.6214   -0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6197    1.7993   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6714    0.7858    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5450    1.6168    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9972    1.6548    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    0.1251    2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6737   -2.0346    0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3244   -1.9951   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -0.2911   -1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    1.1874   -0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403   -0.1458    1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927   -1.6249    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210    0.7089   -0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -0.7597   -1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876   -0.7013    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249   -2.1481    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2140    1.1040   -0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391    0.9624    0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798   -1.2708    1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332   -2.7011    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5135    1.7947   -0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2754    0.4640   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9788   -2.0201   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5874   -2.0114    0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5385    2.4952   -1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4905   -0.8310    1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3009    1.1483   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 25  2  0  0  0  0
  6 26  1  0  0  0  0
  7 25  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 26 28  2  0  0  0  0
 26 57  1  0  0  0  0
 27 28  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2477

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
13 0.06
14 0.06
15 0.57
16 0.57
17 0.3
2 -0.57
20 0.27
21 0.27
22 0.27
23 0.37
24 0.37
25 0.72
26 0.16
27 0.16
28 -0.15
3 -0.42
4 -0.81
5 -0.84
57 0.15
58 0.15
59 0.15
6 -0.62
7 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 4 cation
1 7 acceptor
4 5 6 7 25 cation
5 8 9 10 11 12 rings
6 3 8 13 14 15 16 rings
6 4 5 21 22 23 24 rings
6 6 7 25 26 27 28 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>
1

> <PUBCHEM_CONFORMER_ID>
000009AD00000001

> <PUBCHEM_MMFF94_ENERGY>
68.3078

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.681

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18040715874802552249
10162869 55 17774994713590122549
10299344 5 13984663650735087123
10904742 90 17530963579514810819
11135609 127 18337953519398714420
11135926 11 15574708115194584107
11315181 36 18131636686659444123
11607047 141 17676475118331914256
12089408 11 17240483623667489059
12664476 115 18410849971245042153
12838862 33 17632285788412876730
13673619 4 7853574599843628671
14118638 360 17274831203120217954
14123256 10 12463571781426840861
14150022 121 18260827047818381213
14251764 18 18334574659128921198
14251764 46 18410573989446418432
14933364 13 18410575101848222857
15183329 4 18060140929107470971
15419008 47 18409161100258471789
15461852 350 18130786806730657823
15510794 2 18410298007738927166
15840311 113 17095246939170877908
1754911 235 15626223515930724769
1818759 1 12607402209203059309
19315958 150 18411142424316449670
20157964 124 17846500313883337846
21033648 29 18339911731984023312
21150785 3 14333407852871808403
21267235 1 8574713503029329078
22224240 67 15502375634005201329
232437 2 18113337505130769514
23576562 1 16486394625151491761
246663 6 10953458522483524019
249057 3 17346595304957866829
4073 2 18187369856491595218
4325135 7 14692573216898727169
4339292 15 17988637567722591895
44280117 145 18341612664558390879
504579 68 15770057233018797607
5385378 56 17241039916606751467
5758199 1 16950280711076477579
59682541 35 17312825991802651513
636775 72 18336827482322190381
67123 10 18334576850205852615

> <PUBCHEM_SHAPE_MULTIPOLES>
539.58
33.69
1.65
1.01
26.12
0.1
-0.02
-11.37
1.03
-0.13
-0.16
-1.01
-0.02
1.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
1131.185

> <PUBCHEM_SHAPE_VOLUME>
303.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$