52085428
  -OEChem-04262406253D

 50 52  0     0  0  0  0  0  0999 V2000
    5.8418    0.8149   -1.3710 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9115   -2.0087   -1.8263 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091   -3.1397    1.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589    2.1147    0.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2028    2.0654    2.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130   -0.0205   -0.3285 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442    2.0516    0.2816 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184    1.2911    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222    2.0325    0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798   -0.8199    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9394    1.8610   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528   -0.4935   -1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262   -1.1231    1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281   -1.2961   -0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695   -2.3792    0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211   -1.9027    1.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229   -2.0759   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357    2.0666    0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411    2.0862    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489    1.5245    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3611    0.3290   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -3.0566    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2540    1.4969   -1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1498    0.9546    0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3601    0.8992   -1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2559    0.3569    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5438   -0.3099   -1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968   -3.3195    1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7250    1.5963    1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    3.0793    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2539    2.8746   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -0.7772    2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8006   -1.0567   -2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5361    2.1205   -0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -2.1385    2.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018   -2.4449   -1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655    2.9803   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481    1.1835   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620   -3.8063   -0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546   -2.0591   -0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    1.9520   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0721    0.9722    1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4328    0.8870   -2.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0279   -0.0863    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7667    0.1539   -2.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4391   -0.2004   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3545   -1.3762   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0925   -3.2716    0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2908   -2.5849    1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1479   -4.3063    1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52085428

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.24
10 0.12
11 -0.05
12 0.58
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 0.57
19 0.34
2 -0.38
20 0.08
21 -0.14
22 0.28
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.14
3 -0.36
31 0.15
32 0.15
33 0.15
34 0.37
35 0.15
36 0.15
4 -0.36
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.57
6 -0.29
7 -0.73
8 -0.03
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
5 1 6 8 11 12 rings
6 10 13 14 15 16 17 rings
6 20 21 23 24 25 26 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>
2

> <PUBCHEM_CONFORMER_ID>
031AC2B400000001

> <PUBCHEM_MMFF94_ENERGY>
94.321

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.605

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 18341338850779702870
11285246 1 16979304296082435038
11961588 58 18113902684578373092
12597179 24 17770760610387275992
13402501 40 18338801225398439107
14251757 17 18341620342835893522
14787075 74 18343301448754305517
14931854 50 18411974746407803021
16067689 68 15552490128797060150
173720 79 18113890568707649192
17492 54 18335136479822467665
17909252 39 17346033351785121974
20028762 73 17988079972638255814
20775438 99 17843936338487498870
21360443 126 18115018727577177479
22393880 68 18266737970140402340
24941158 1 16269661160504993579
3052486 1 18042122227119879322
404807 78 17604437426635099555
437795 51 18411423912931630587
463206 1 18268981142071210253
469060 322 16805881913499557047
484989 97 18337399338892577642
508706 21 18190173675919958187
6669772 16 18410565211382643864

> <PUBCHEM_SHAPE_MULTIPOLES>
556.36
13.15
3.73
1.79
5.56
2.21
-0.16
-2.84
-8.23
0.4
1.31
0.23
0.13
1.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
1155.3

> <PUBCHEM_SHAPE_VOLUME>
317.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$