439530
  -OEChem-08092309063D

 63 66  0     1  0  0  0  0  0999 V2000
    0.0905   -0.7086   -0.8957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    2.7855   -0.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604   -1.9090   -3.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153    2.2837   -1.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9381   -3.8621    1.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060   -0.0424   -0.3851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    1.7838   -0.3488 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830   -0.9808   -1.1376 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1493    1.0177    1.6312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1669    3.9488    0.6690 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8138   -0.6868    0.3583 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5379    0.6065    1.9161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047    1.3947   -1.4380 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5650    1.6026   -1.1143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9776   -0.1149   -1.6650 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8970    0.3409   -0.3306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7884   -0.4986   -3.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794    0.2838    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767    2.2019   -0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973   -0.8026   -1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8034    2.5330    0.7377 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4353   -0.3070    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0683    1.6751    0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5955   -0.1243    0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670    0.1975    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361    1.1244    2.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092   -0.5746   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461   -0.3947    2.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8853   -1.4704   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0257   -0.4827    1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4309   -1.9388   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677   -1.7590    2.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101   -2.5310    1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8937   -4.5915   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044    1.9673   -2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    1.6477   -2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124   -0.5523   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338    0.4333    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226    1.6953    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705   -0.0564   -3.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926   -0.1855   -3.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524    3.5281   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516   -1.1954   -2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467    2.3785    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395   -2.1296   -4.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6244    1.9795    1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7552    1.8447    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6745    4.2124    1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211    4.5179    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271    1.7036    3.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8877   -0.1303   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5860    0.1969    3.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2516   -2.3618   -0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6216   -0.8693   -1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9030   -1.8360   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2669    0.5841    1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9051   -0.8751    2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8901   -0.9880    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018   -2.4790   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0958   -2.2146    3.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8662   -4.5909   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884   -4.2352   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646   -5.6323    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 42  1  0  0  0  0
  3 17  1  0  0  0  0
  3 45  1  0  0  0  0
  4 19  2  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 39  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 18  1  0  0  0  0
  9 26  2  0  0  0  0
 10 21  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 24  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 24  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 31  1  0  0  0  0
 27 51  1  0  0  0  0
 28 32  2  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 33  2  0  0  0  0
 31 59  1  0  0  0  0
 32 33  1  0  0  0  0
 32 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439530

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
119
69
124
46
40
98
9
3
107
117
94
41
127
6
71
115
54
103
111
50
32
20
25
16
37
15
97
88
19
66
114
74
67
75
87
45
11
91
79
133
61
29
44
139
140
122
108
104
77
72
106
134
93
33
63
89
12
137
113
48
81
125
27
128
85
138
35
78
135
55
36
52
64
10
42
24
73
39
136
21
105
26
132
118
62
100
53
2
92
110
82
121
31
70
101
47
68
5
109
112
102
28
65
60
18
99
131
58
116
96
76
7
51
34
129
23
80
120
90
56
95
14
22
57
123
130
84
38
4
43
8
126
83
86
30
49
59
13
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.56
10 -0.99
11 -0.84
12 -0.62
13 0.3
14 0.28
15 0.28
16 0.54
17 0.28
18 0.11
19 0.57
2 -0.68
20 0.04
21 0.33
22 0.23
23 0.14
24 0.41
25 -0.14
26 0.47
27 -0.15
28 -0.15
29 0.37
3 -0.68
30 0.37
31 -0.15
32 -0.15
33 0.08
34 0.28
39 0.37
4 -0.57
42 0.4
43 0.15
45 0.4
48 0.36
49 0.36
5 -0.36
50 0.15
51 0.15
52 0.15
59 0.15
6 0.05
60 0.15
7 -0.73
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 10 cation
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 7 donor
3 11 12 24 cation
3 6 8 20 cation
3 9 12 26 cation
5 1 13 14 15 16 rings
5 6 8 18 20 22 rings
6 25 27 28 31 32 33 rings
6 9 12 18 22 24 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0006B4EA00000001

> <PUBCHEM_MMFF94_ENERGY>
94.5283

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.528

> <PUBCHEM_SHAPE_FINGERPRINT>
10010297 198 17905052804345546045
11007060 377 17131250425019222756
12128747 34 18270686346529023550
12422481 6 18202566206787900588
12633257 1 18268452233986496001
13008946 170 14390772990333952302
13782708 43 18412827984796072322
14068700 675 18041558169798345975
14114207 22 16734369523301182171
14705955 166 17916877803152779833
14844126 61 18334582348006578803
14856354 85 18259987063223997566
14955137 171 18413389839332626252
15183329 4 14056996148339129778
15320294 125 17676217862154084811
15348495 7 18343581850115851544
15352257 5 18187929409711194450
15513586 35 14259924316522383971
16993438 75 16198195928298982441
17324776 126 17980189009113878879
17780758 139 18333171669955590281
17913733 40 17274829021261202350
18608769 82 18408603648389898026
19611394 137 18413388752816307056
21033648 29 17560504123678851849
21133410 52 16545234126238233413
22122407 14 16271931497682462473
23536364 44 11746926599459327079
23569914 152 11606139598784471056
23569943 247 15408932389137238654
2838139 119 13398626143616729618
3383291 50 18408891746480596627
397830 11 18340200895253250976
4073 2 18340487773113865354
484985 159 18041547123074317743
5364581 5 18341893047189589241
9953998 17 18335984190076014432

> <PUBCHEM_SHAPE_MULTIPOLES>
635.49
17.11
3.74
2.45
26.61
1.61
0.85
5.48
-9.39
-8.52
-0.39
-0.33
0.5
1.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
1362.049

> <PUBCHEM_SHAPE_VOLUME>
348.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
