55811838
  -OEChem-04262419253D

 46 47  0     0  0  0  0  0  0999 V2000
    2.1235   -2.7218    2.1028 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122    4.1386    0.7497 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7737    2.6171    0.7180 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640    2.2069    1.6992 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375    1.6875   -2.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828    2.8183   -0.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151   -2.6641   -2.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471    0.1341    0.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873   -2.1530   -0.0357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843   -2.4535   -0.1426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1117    0.8681   -0.8067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015   -3.9597   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -3.3126    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777   -0.5727    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777   -1.7519    0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -2.9698   -0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256   -0.0010   -0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460   -1.4939   -0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032   -0.0052    1.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476   -3.7745    1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985    1.1383   -0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241    1.7058    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0764    1.1340    1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174   -0.0952   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8841    2.2881   -0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4400    2.8111    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    1.0463   -3.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5933    3.3349    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112   -4.5326    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114   -4.6752   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452   -1.6368   -1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6685   -1.6375   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -0.4802   -1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877   -0.3843    2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024   -4.6504    2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298   -2.7436    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087    1.5240    2.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8089    2.4867   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3693    2.7839   -1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9808    0.5724   -1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143    1.6164   -4.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956    1.0786   -3.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0237    0.0292   -3.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1434    4.2169    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3371    2.6213    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114    3.6735    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  6 22  1  0  0  0  0
  6 28  1  0  0  0  0
  7 16  2  0  0  0  0
  8 24  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 36  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 20  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 33  1  0  0  0  0
 18 24  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 23  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 37  1  0  0  0  0
 25 26  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55811838

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.08
10 -0.73
11 -0.73
12 0.24
13 0.05
14 0.05
15 0.33
16 0.57
17 -0.15
18 0.36
19 -0.15
2 -0.34
20 -0.11
21 0.08
22 0.08
23 -0.15
24 0.57
25 0.3
26 1.02
27 0.28
28 0.28
3 -0.34
33 0.15
34 0.15
35 0.15
36 0.37
37 0.15
4 -0.34
40 0.37
5 -0.36
6 -0.36
7 -0.57
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 donor
1 11 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
5 1 9 13 15 20 rings
6 14 17 19 21 22 23 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>
4

> <PUBCHEM_CONFORMER_ID>
03539EFE0000000D

> <PUBCHEM_MMFF94_ENERGY>
70.9349

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.678

> <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 17904761433874520130
10937287 8 18411415098899519155
11059048 146 18270967847312331577
11720765 8 17628653959667040814
12107183 9 18263057991412626482
12788726 201 17830469619012819623
13398642 44 18263094231987934101
13617811 41 18337935897247833197
13965767 371 18113888330707778476
14251757 17 17489038157333202910
14251764 75 18341896256004471185
151778 21 18194683666316026041
15475509 35 12288779704031206464
155225 5 18268143343675002552
15961568 22 16974472445089317776
161222 10 18268167472722072228
16988056 13 17407119855339019535
21033650 10 18120671372848599222
21315764 21 15768945540943073933
235170 7 16772955968131841278
245318 6 18263651675735162461
38570 142 16589730061341207654
469060 322 18044953495869569467
50150288 127 16308578408966630551
5048184 11 18409728465131369761
5895379 119 18046072824650483404
5951187 136 17844535404984656509
7808743 9 18341325707778740130
9849439 229 18410572877477468681

> <PUBCHEM_SHAPE_MULTIPOLES>
519.83
11.36
5.91
2.1
2.47
0.92
-1.26
-15.95
1.85
3.83
1.9
-1.56
-0.21
-3.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1080.049

> <PUBCHEM_SHAPE_VOLUME>
299.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$