50918542
  -OEChem-04232419283D

 49 52  0     1  0  0  0  0  0999 V2000
   -1.2995   -0.6549    1.4790 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503    0.0831    1.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125   -1.2646    2.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688   -2.6599   -2.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152    2.3795   -2.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    1.7658   -0.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531   -1.8174    0.2385 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.7629   -1.4318   -0.3722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354    1.4371   -1.0624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0141    2.8137   -1.8015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168   -2.7799    0.2246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7291   -4.1385   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330   -3.7976   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   -2.5677   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926   -2.2940   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486    0.4291    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    1.2708   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802   -0.8391   -1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108    0.5066    1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4622    2.1460   -0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299    0.0156   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8500    1.3587    1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178    2.2079   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3466    1.2790    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0080   -0.4668   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2414    2.0602    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    0.3145    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5197    1.5780    1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953    3.0665    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4011   -2.8256    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522   -4.6692    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872   -4.7870   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001   -2.8638    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951   -1.9756   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515   -3.5534   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581   -4.6154   -0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570   -1.1925    0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855   -0.2500   -1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068   -1.6509   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287   -0.1088    2.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7965    1.3532    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5220    2.8509   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3205   -1.4500   -0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    3.0495    1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8980   -0.0612    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174    2.1853    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698    3.2972   -0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    3.8326   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129    3.0933    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 24  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 37  1  0  0  0  0
  9 17  2  0  0  0  0
 10 20  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  1  0  0  0  0
 26 44  1  0  0  0  0
 27 28  2  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50918542

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 1.45
10 -0.41
11 0.42
14 0.36
15 0.57
16 -0.01
17 0.29
18 0.44
19 -0.15
2 -0.65
20 0.29
21 -0.14
22 -0.15
23 -0.15
24 0.08
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.28
3 -0.65
37 0.37
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 0.24
6 -0.36
7 -0.85
8 -0.73
9 -0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 8 donor
1 9 acceptor
5 5 9 10 17 20 rings
5 7 11 12 13 14 rings
6 16 17 19 20 22 23 rings
6 21 24 25 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0308F48E00000001

> <PUBCHEM_MMFF94_ENERGY>
70.4193

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.017

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18187648067314162763
10871710 139 17542809927945134404
11370993 70 18343589533516671800
11582403 64 18188209797449321235
11720765 8 17190927776591601303
11725454 13 18188778240628737235
12107183 9 18337944590235371058
12128747 34 17170116937217380770
12156800 1 17408186686355138815
12422481 6 18122655943976349419
12633257 1 18410579521734002540
13004483 165 17692807503319301135
13034934 17 18263096465381023145
13402501 40 18335425616810331380
15664445 248 17266386769515080455
16728300 4 17389644303674790658
17974551 9 16951972730464727594
19930381 70 18124038923318748165
20715895 44 18272094855204471392
21033648 29 18339913849546065488
23227448 37 18342179985601459695
23559900 14 17917160407874764846
238 59 18048014308507622197
238918 7 18336262319589329332
3187 122 17970367012129079363
3298306 158 18189054204998584152
4340502 62 18130522868015433795
4371632 12 15911331386470704882
508706 21 18411140281296028526
7399639 24 18191316983523969107
9862522 239 18260823787166919687

> <PUBCHEM_SHAPE_MULTIPOLES>
551.39
10.38
4.62
1.65
10.56
3.42
-0.14
-7.84
-2.19
-3.08
1.52
-1.09
-0.15
1.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
1176.079

> <PUBCHEM_SHAPE_VOLUME>
306.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$